============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. PHE 5 1.000 21.379 41.445 -0.898 -99.200 -91.000 PHE 23 1.000 29.790 66.265 -9.231 -99.200 -91.000 TRP 36 1.040 43.916 74.627 -5.312 -99.200 -91.000 TRP6 36 1.020 44.920 72.530 -5.640 -99.200 -91.000 PHE 48 1.000 39.978 67.575 -12.890 -99.200 -91.000 TYR 53 0.840 40.043 59.784 -20.191 -99.200 -91.000 TRP 58 1.040 49.017 60.730 -22.448 -99.200 -91.000 TRP6 58 1.020 48.484 62.982 -22.863 -99.200 -91.000 TYR 62 0.840 51.154 48.943 -25.317 -99.200 -91.000 PHE 68 1.000 61.155 56.352 -24.416 -99.200 -91.000 HIS 70 0.900 51.651 54.498 -19.906 -99.200 -91.000 TYR 73 0.840 64.845 52.243 -17.392 -99.200 -91.000 TYR 77 0.840 59.441 52.535 -9.836 -99.200 -91.000 PHE 79 1.000 64.456 43.325 -14.629 -99.200 -91.000 TRP 82 1.040 62.969 54.477 -5.509 -99.200 -91.000 TRP6 82 1.020 60.987 53.374 -4.930 -99.200 -91.000 TYR 87 0.840 73.677 66.292 -2.196 -99.200 -91.000 PHE 90 1.000 79.495 63.758 8.132 -99.200 -91.000 PHE 99 1.000 75.680 59.829 6.990 -99.200 -91.000 TYR 100 0.840 79.647 59.038 1.117 -99.200 -91.000 PHE 115 1.000 82.077 66.272 -4.365 -99.200 -91.000 HIS 120 0.900 79.540 72.259 -4.962 -99.200 -91.000 TYR 123 0.840 87.824 80.292 -4.228 -99.200 -91.000 TYR 145 0.840 98.093 62.687 -0.246 -99.200 -91.000 PHE 151 1.000 83.809 57.763 -3.920 -99.200 -91.000 TYR 176 0.840 84.082 58.026 -9.121 -99.200 -91.000 PHE 202 1.000 76.978 80.744 -15.493 -99.200 -91.000 TYR 208 0.840 78.194 81.986 -10.592 -99.200 -91.000 TYR 210 0.840 86.590 77.793 -14.635 -99.200 -91.000 PHE 223 1.000 77.138 66.942 -22.676 -99.200 -91.000 TYR 225 0.840 87.827 60.894 -20.575 -99.200 -91.000 TRP 233 1.040 80.141 59.659 -15.137 -99.200 -91.000 TRP6 233 1.020 80.642 58.729 -13.055 -99.200 -91.000 TYR 241 0.840 65.947 69.672 -4.969 -99.200 -91.000 HIS 242 0.900 69.800 71.915 -8.263 -99.200 -91.000 TYR 256 0.840 62.600 79.192 -17.042 -99.200 -91.000 TYR 264 0.840 73.390 71.609 -20.246 -99.200 -91.000 PHE 278 1.000 75.338 64.616 -27.009 -99.200 -91.000 PHE 284 1.000 66.356 65.839 -18.776 -99.200 -91.000 PHE 285 1.000 68.113 66.756 -8.333 -99.200 -91.000 TRP 286 1.040 61.999 65.705 -13.537 -99.200 -91.000 TRP6 286 1.020 62.090 67.631 -14.896 -99.200 -91.000 PHE 292 1.000 50.626 61.453 -4.889 -99.200 -91.000 PHE 293 1.000 46.340 62.918 -6.690 -99.200 -91.000 TRP 306 1.040 64.906 64.153 -23.045 -99.200 -91.000 TRP6 306 1.020 66.127 66.142 -23.400 -99.200 -91.000 HIS 311 0.900 61.031 61.802 -33.712 -99.200 -91.000 PHE 313 1.000 68.387 68.454 -31.060 -99.200 -91.000 HIS 326 0.900 68.366 61.838 -7.570 -99.200 -91.000 TRP 332 1.040 60.583 76.944 0.297 -99.200 -91.000 TRP6 332 1.020 58.281 76.579 -0.125 -99.200 -91.000 TYR 340 0.840 60.521 63.715 15.498 -99.200 -91.000 HIS 357 0.900 56.442 54.257 -12.644 -99.200 -91.000 HIS 362 0.900 68.626 63.090 -0.438 -99.200 -91.000 PHE 376 1.000 65.395 59.365 15.187 -99.200 -91.000 PHE 387 1.000 55.726 52.152 4.469 -99.200 -91.000 TRP 401 1.040 48.752 57.686 -9.354 -99.200 -91.000 TRP6 401 1.020 46.890 57.918 -7.939 -99.200 -91.000 TYR 406 0.840 43.618 66.140 -9.726 -99.200 -91.000 TRP 412 1.040 45.460 68.148 -22.886 -99.200 -91.000 TRP6 412 1.020 46.962 67.952 -24.700 -99.200 -91.000 TRP 419 1.040 55.450 72.522 -27.579 -99.200 -91.000 TRP6 419 1.020 57.441 71.320 -27.961 -99.200 -91.000 HIS 421 0.900 55.839 78.721 -19.464 -99.200 -91.000 TYR 468 0.840 45.542 73.814 13.325 -99.200 -91.000 HIS 472 0.900 57.388 77.851 25.502 -99.200 -91.000 TRP 515 1.040 99.192 74.249 -25.680 -99.200 -91.000 TRP6 515 1.020 98.303 72.183 -26.395 -99.200 -91.000 PHE 554 1.000 88.398 78.021 -20.053 -99.200 -91.000 TYR 557 0.840 78.832 85.258 -14.872 -99.200 -91.000 TYR 568 0.840 55.832 89.814 1.210 -99.200 -91.000 PHE 588 1.000 64.431 104.620 10.946 -99.200 -91.000 HIS 608 0.900 71.912 77.892 0.835 -99.200 -91.000 TYR 619 0.840 62.981 93.925 5.889 -99.200 -91.000 PHE 624 1.000 62.849 98.223 6.698 -99.200 -91.000 PHE 632 1.000 79.922 83.348 -4.772 -99.200 -91.000 HIS 648 0.900 69.133 104.190 9.288 -99.200 -91.000 HIS 659 0.900 75.707 80.042 12.089 -99.200 -91.000 PHE 691 1.000 68.545 81.086 17.726 -99.200 -91.000 TYR 703 0.840 64.819 89.125 12.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4reqA1 THR 3 HA -0.02 -0.02 0.16 -0.75 4.39 3.76 4reqA1 THR 3 HB -0.05 -0.01 -0.20 -0.04 4.32 4.02 4reqA1 THR 3 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.15 4reqA1 LEU 4 H -0.02 0.10 0.07 -0.55 8.37 7.98 4reqA1 LEU 4 HA -0.00 -0.02 0.35 -0.75 4.35 3.92 4reqA1 LEU 4 HB2 -0.01 0.14 -0.31 -0.04 1.64 1.42 4reqA1 LEU 4 HB3 -0.00 -0.02 0.26 -0.04 1.64 1.84 4reqA1 LEU 4 HG 0.00 -0.01 -0.04 -0.04 1.64 1.55 4reqA1 LEU 4 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 4reqA1 LEU 4 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 4reqA1 PRO 5 HA -0.15 0.06 0.28 -0.51 4.44 4.12 4reqA1 PRO 5 HB2 -0.73 0.00 -0.17 -0.04 2.28 1.35 4reqA1 PRO 5 HB3 -0.30 0.03 0.01 -0.04 2.02 1.72 4reqA1 PRO 5 HG2 -0.09 0.03 0.03 -0.04 2.03 1.96 4reqA1 PRO 5 HG3 -0.11 0.04 0.03 -0.04 2.03 1.95 4reqA1 PRO 5 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 4reqA1 PRO 5 HD3 -0.05 0.01 0.12 -0.04 3.65 3.69 4reqA1 ARG 6 H -0.20 0.20 0.15 -0.55 8.46 8.06 4reqA1 ARG 6 HA -0.02 0.14 0.83 -0.75 4.34 4.53 4reqA1 ARG 6 HB2 -0.06 0.00 0.17 -0.04 1.90 1.97 4reqA1 ARG 6 HB3 -0.02 -0.10 0.06 -0.04 1.80 1.70 4reqA1 ARG 6 HG2 -0.03 0.15 -0.04 -0.04 1.67 1.71 4reqA1 ARG 6 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 4reqA1 ARG 6 HD2 0.02 -0.06 0.05 -0.04 3.22 3.18 4reqA1 ARG 6 HD3 0.03 0.06 0.09 -0.04 3.22 3.36 4reqA1 PHE 7 H 0.21 0.23 0.10 -0.55 8.34 8.32 4reqA1 PHE 7 HA 0.00 0.13 0.64 -0.75 4.62 4.64 4reqA1 PHE 7 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 4reqA1 PHE 7 HB3 0.00 0.07 0.10 -0.04 3.06 3.19 4reqA1 PHE 7 HD2 0.00 0.03 -0.01 -0.04 7.28 7.26 4reqA1 PHE 7 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 4reqA1 PHE 7 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 4reqA1 ASP 8 H 0.06 0.10 -0.17 -0.55 8.40 7.85 4reqA1 ASP 8 HA 0.07 0.15 0.39 -0.75 4.63 4.48 4reqA1 ASP 8 HB2 0.03 0.05 0.11 -0.04 2.71 2.85 4reqA1 ASP 8 HB3 0.04 -0.01 0.09 -0.04 2.70 2.78 4reqA1 SER 9 H 0.01 0.06 -0.32 -0.55 8.46 7.66 4reqA1 SER 9 HA 0.01 0.13 0.67 -0.75 4.49 4.54 4reqA1 SER 9 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.93 4reqA1 SER 9 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 4reqA1 VAL 10 H 0.04 0.23 -0.14 -0.55 8.24 7.82 4reqA1 VAL 10 HA 0.02 0.06 0.66 -0.75 4.13 4.12 4reqA1 VAL 10 HB 0.25 0.08 0.13 -0.04 2.12 2.54 4reqA1 VAL 10 HG13 0.14 0.04 -0.09 -0.04 0.97 1.02 4reqA1 VAL 10 HG23 -0.21 -0.02 0.01 -0.04 0.95 0.69 4reqA1 ASP 11 H 0.04 0.09 0.16 -0.55 8.40 8.14 4reqA1 ASP 11 HA 0.04 0.15 0.63 -0.75 4.63 4.69 4reqA1 ASP 11 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 4reqA1 ASP 11 HB3 0.02 -0.10 0.05 -0.04 2.70 2.63 4reqA1 LEU 12 H 0.03 0.12 0.16 -0.55 8.37 8.13 4reqA1 LEU 12 HA 0.04 0.10 0.48 -0.75 4.35 4.21 4reqA1 LEU 12 HB2 0.02 0.01 0.11 -0.04 1.64 1.73 4reqA1 LEU 12 HB3 0.02 -0.03 0.18 -0.04 1.64 1.76 4reqA1 LEU 12 HG 0.01 0.13 -0.17 -0.04 1.64 1.57 4reqA1 LEU 12 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 4reqA1 LEU 12 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 4reqA1 GLY 13 H 0.02 0.00 -0.01 -0.55 8.43 7.89 4reqA1 GLY 13 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 4reqA1 GLY 13 HA3 0.02 0.19 0.69 -0.51 4.01 4.39 4reqA1 ASN 14 H 0.01 0.14 0.08 -0.55 8.53 8.21 4reqA1 ASN 14 HA 0.01 0.25 0.80 -0.75 4.76 5.07 4reqA1 ASN 14 HB2 0.01 -0.05 -0.02 -0.04 2.88 2.77 4reqA1 ASN 14 HB3 0.01 -0.00 0.05 -0.04 2.79 2.80 4reqA1 ASN 14 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 4reqA1 ASN 14 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 4reqA1 ALA 15 H 0.01 0.11 -0.29 -0.55 8.40 7.68 4reqA1 ALA 15 HA 0.01 0.03 0.31 -0.75 4.34 3.94 4reqA1 ALA 15 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 4reqA1 PRO 16 HA 0.01 0.09 0.43 -0.51 4.44 4.45 4reqA1 PRO 16 HB2 0.01 0.01 -0.13 -0.04 2.28 2.12 4reqA1 PRO 16 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 4reqA1 PRO 16 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 4reqA1 PRO 16 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 4reqA1 PRO 16 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 4reqA1 PRO 16 HD3 0.01 -0.07 -0.04 -0.04 3.65 3.51 4reqA1 VAL 17 H 0.00 0.16 0.18 -0.55 8.24 8.03 4reqA1 VAL 17 HA 0.00 0.15 0.76 -0.75 4.13 4.29 4reqA1 VAL 17 HB -0.00 -0.05 0.20 -0.04 2.12 2.23 4reqA1 VAL 17 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 4reqA1 VAL 17 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 4reqA1 PRO 18 HA 0.01 0.10 0.37 -0.51 4.44 4.40 4reqA1 PRO 18 HB2 0.01 -0.17 -0.05 -0.04 2.28 2.03 4reqA1 PRO 18 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 4reqA1 PRO 18 HG2 0.02 -0.02 0.02 -0.04 2.03 2.00 4reqA1 PRO 18 HG3 0.01 0.12 0.04 -0.04 2.03 2.16 4reqA1 PRO 18 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 4reqA1 PRO 18 HD3 0.01 0.41 0.18 -0.04 3.65 4.22 4reqA1 ALA 19 H 0.01 0.17 0.17 -0.55 8.40 8.20 4reqA1 ALA 19 HA 0.00 0.17 0.42 -0.75 4.34 4.17 4reqA1 ALA 19 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 4reqA1 ASP 20 H 0.01 0.11 -0.23 -0.55 8.40 7.75 4reqA1 ASP 20 HA 0.01 0.14 0.71 -0.75 4.63 4.73 4reqA1 ASP 20 HB2 0.01 -0.00 0.13 -0.04 2.71 2.81 4reqA1 ASP 20 HB3 0.01 0.05 0.01 -0.04 2.70 2.73 4reqA1 ALA 21 H 0.01 0.43 -0.38 -0.55 8.40 7.93 4reqA1 ALA 21 HA 0.04 0.08 0.38 -0.75 4.34 4.08 4reqA1 ALA 21 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 4reqA1 ALA 22 H 0.02 0.19 -0.10 -0.55 8.40 7.97 4reqA1 ALA 22 HA 0.08 0.06 0.36 -0.75 4.34 4.09 4reqA1 ALA 22 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 4reqA1 ARG 23 H 0.03 0.11 -0.20 -0.55 8.46 7.85 4reqA1 ARG 23 HA 0.03 0.04 0.35 -0.75 4.34 4.00 4reqA1 ARG 23 HB2 0.01 0.04 0.07 -0.04 1.90 1.97 4reqA1 ARG 23 HB3 0.01 0.00 0.08 -0.04 1.80 1.86 4reqA1 ARG 23 HG2 0.02 -0.11 0.08 -0.04 1.67 1.61 4reqA1 ARG 23 HG3 0.01 0.09 -0.01 -0.04 1.67 1.73 4reqA1 ARG 23 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 4reqA1 ARG 23 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 4reqA1 ARG 24 H 0.04 0.60 -0.16 -0.55 8.46 8.38 4reqA1 ARG 24 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 4reqA1 ARG 24 HB2 0.04 0.15 0.21 -0.04 1.90 2.26 4reqA1 ARG 24 HB3 0.04 -0.02 -0.00 -0.04 1.80 1.77 4reqA1 ARG 24 HG2 0.01 -0.01 0.05 -0.04 1.67 1.67 4reqA1 ARG 24 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 4reqA1 ARG 24 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 4reqA1 ARG 24 HD3 0.02 0.05 -0.12 -0.04 3.22 3.13 4reqA1 PHE 25 H 0.16 0.65 -0.05 -0.55 8.34 8.56 4reqA1 PHE 25 HA -0.01 0.01 0.41 -0.75 4.62 4.27 4reqA1 PHE 25 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 4reqA1 PHE 25 HB3 -0.02 0.12 0.20 -0.04 3.06 3.31 4reqA1 PHE 25 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.18 4reqA1 PHE 25 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 4reqA1 PHE 25 HZ -0.06 -0.01 -0.13 -0.04 7.32 7.08 4reqA1 GLU 26 H 0.08 0.62 0.02 -0.55 8.60 8.77 4reqA1 GLU 26 HA -0.27 -0.03 0.44 -0.75 4.29 3.67 4reqA1 GLU 26 HB2 -0.01 0.07 0.14 -0.04 2.09 2.26 4reqA1 GLU 26 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.94 4reqA1 GLU 26 HG2 0.15 0.10 0.02 -0.04 2.34 2.57 4reqA1 GLU 26 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 4reqA1 GLU 27 H -0.06 0.49 -0.11 -0.55 8.60 8.37 4reqA1 GLU 27 HA -0.07 0.00 0.42 -0.75 4.29 3.89 4reqA1 LEU 28 H -0.12 0.53 -0.04 -0.55 8.37 8.20 4reqA1 LEU 28 HA -0.09 -0.01 0.44 -0.75 4.35 3.94 4reqA1 LEU 28 HB2 -0.15 0.10 0.23 -0.04 1.64 1.78 4reqA1 LEU 28 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.52 4reqA1 LEU 28 HG -0.03 0.06 0.11 -0.04 1.64 1.73 4reqA1 LEU 28 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 4reqA1 LEU 28 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 4reqA1 ALA 29 H -0.48 0.67 -0.05 -0.55 8.40 7.99 4reqA1 ALA 29 HA -0.26 -0.01 0.42 -0.75 4.34 3.74 4reqA1 ALA 29 HB3 -0.60 -0.00 0.10 -0.04 1.41 0.87 4reqA1 ALA 30 H -0.17 0.65 0.01 -0.55 8.40 8.35 4reqA1 ALA 30 HA -0.08 0.02 0.42 -0.75 4.34 3.95 4reqA1 ALA 30 HB3 -0.07 -0.00 0.14 -0.04 1.41 1.44 4reqA1 LYS 31 H -0.08 0.65 -0.05 -0.55 8.42 8.39 4reqA1 LYS 31 HA -0.04 -0.01 0.41 -0.75 4.32 3.93 4reqA1 LYS 31 HB2 -0.06 0.20 0.17 -0.04 1.87 2.14 4reqA1 LYS 31 HB3 -0.05 0.03 0.03 -0.04 1.79 1.75 4reqA1 LYS 31 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.45 4reqA1 LYS 31 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 4reqA1 ALA 32 H -0.08 0.39 -0.21 -0.55 8.40 7.95 4reqA1 ALA 32 HA -0.04 0.02 0.55 -0.75 4.34 4.12 4reqA1 ALA 32 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.42 4reqA1 GLY 33 H -0.05 0.33 -0.17 -0.55 8.43 8.00 4reqA1 GLY 33 HA2 -0.03 0.04 0.24 -0.51 4.01 3.76 4reqA1 GLY 33 HA3 -0.02 0.09 0.72 -0.51 4.01 4.29 4reqA1 THR 34 H -0.05 0.34 0.10 -0.55 8.28 8.12 4reqA1 THR 34 HA -0.02 -0.05 0.38 -0.75 4.39 3.94 4reqA1 THR 34 HB -0.06 -0.03 0.01 -0.04 4.32 4.19 4reqA1 THR 34 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 4reqA1 GLY 35 H 0.00 0.05 0.15 -0.55 8.43 8.09 4reqA1 GLY 35 HA2 -0.00 0.14 0.63 -0.51 4.01 4.27 4reqA1 GLY 35 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 4reqA1 GLU 36 H 0.02 0.09 0.11 -0.55 8.60 8.28 4reqA1 GLU 36 HA 0.02 0.07 0.47 -0.75 4.29 4.09 4reqA1 GLU 36 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 4reqA1 GLU 36 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 4reqA1 GLU 36 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 4reqA1 GLU 36 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 4reqA1 ALA 37 H 0.03 0.06 0.07 -0.55 8.40 8.02 4reqA1 ALA 37 HA 0.10 0.06 0.30 -0.75 4.34 4.05 4reqA1 ALA 37 HB3 0.05 -0.03 -0.14 -0.04 1.41 1.25 4reqA1 TRP 38 H 0.30 0.41 0.23 -0.55 7.97 8.37 4reqA1 TRP 38 HA 0.02 0.08 0.49 -0.75 4.62 4.45 4reqA1 TRP 38 HB2 0.03 0.05 0.13 -0.04 3.23 3.39 4reqA1 TRP 38 HB3 0.05 0.10 0.23 -0.04 3.23 3.57 4reqA1 TRP 38 HD1 0.03 0.04 -0.02 -0.04 7.22 7.23 4reqA1 TRP 38 HE1 0.04 0.02 -0.07 -0.04 10.20 10.15 4reqA1 TRP 38 HE3 0.09 0.10 0.00 -0.04 7.59 7.74 4reqA1 TRP 38 HZ2 0.07 -0.04 -0.01 -0.04 7.44 7.42 4reqA1 TRP 38 HZ3 0.20 -0.04 -0.03 -0.04 7.13 7.22 4reqA1 TRP 38 HH2 0.13 -0.11 -0.02 -0.04 7.19 7.15 4reqA1 GLU 39 H 0.16 0.21 0.15 -0.55 8.60 8.58 4reqA1 GLU 39 HA -0.19 0.07 0.70 -0.75 4.29 4.12 4reqA1 GLU 39 HB2 -0.00 0.08 0.00 -0.04 2.09 2.12 4reqA1 GLU 39 HB3 -0.01 0.00 0.13 -0.04 1.99 2.08 4reqA1 GLU 39 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 4reqA1 GLU 39 HG3 -0.09 0.06 -0.13 -0.04 2.34 2.14 4reqA1 THR 40 H -0.48 0.44 0.13 -0.55 8.28 7.82 4reqA1 THR 40 HA -0.57 0.15 0.50 -0.75 4.39 3.72 4reqA1 THR 40 HB -0.35 -0.16 0.11 -0.04 4.32 3.88 4reqA1 THR 40 HG23 -1.16 0.06 -0.00 -0.04 1.22 0.08 4reqA1 ALA 41 H -0.08 0.13 0.16 -0.55 8.40 8.05 4reqA1 ALA 41 HA -0.05 0.21 0.25 -0.75 4.34 4.00 4reqA1 ALA 41 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 4reqA1 GLU 42 H -0.12 -0.00 -0.21 -0.55 8.60 7.72 4reqA1 GLU 42 HA -0.08 0.01 0.38 -0.75 4.29 3.85 4reqA1 GLU 42 HB2 -0.13 -0.01 -0.05 -0.04 2.09 1.86 4reqA1 GLU 42 HB3 -0.09 0.11 -0.04 -0.04 1.99 1.92 4reqA1 GLU 42 HG2 -0.11 0.11 0.02 -0.04 2.34 2.32 4reqA1 GLU 42 HG3 -0.10 -0.25 0.07 -0.04 2.34 2.03 4reqA1 GLN 43 H -0.12 0.40 -0.39 -0.55 8.47 7.82 4reqA1 GLN 43 HA -0.09 0.07 0.18 -0.75 4.36 3.76 4reqA1 GLN 43 HB2 -0.05 0.19 -0.14 -0.04 2.15 2.11 4reqA1 GLN 43 HB3 -0.05 -0.03 0.17 -0.04 2.02 2.08 4reqA1 GLN 43 HG2 -0.04 -0.01 -0.04 -0.04 2.40 2.27 4reqA1 GLN 43 HG3 -0.06 0.07 -0.17 -0.04 2.39 2.19 4reqA1 GLN 43 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 4reqA1 GLN 43 HE22 -0.04 0.06 -0.05 -0.04 7.69 7.63 4reqA1 ILE 44 H -0.16 -0.03 -0.11 -0.55 8.25 7.39 4reqA1 ILE 44 HA -0.08 0.25 0.72 -0.75 4.18 4.32 4reqA1 ILE 44 HB -0.15 -0.18 0.01 -0.04 1.89 1.53 4reqA1 ILE 44 HG12 -0.09 0.12 -0.12 -0.04 1.49 1.36 4reqA1 ILE 44 HG13 -0.10 0.03 -0.48 -0.04 1.21 0.62 4reqA1 ILE 44 HG23 -0.05 0.03 -0.16 -0.04 0.93 0.72 4reqA1 ILE 44 HD13 -0.11 -0.04 -0.14 -0.04 0.88 0.56 4reqA1 PRO 45 HA -0.06 0.20 0.50 -0.51 4.44 4.56 4reqA1 PRO 45 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 4reqA1 PRO 45 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.01 4reqA1 PRO 45 HG2 0.03 -0.01 0.10 -0.04 2.03 2.10 4reqA1 PRO 45 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 4reqA1 PRO 45 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 4reqA1 PRO 45 HD3 -0.04 0.32 0.09 -0.04 3.65 3.98 4reqA1 VAL 46 H 0.01 0.81 0.21 -0.55 8.24 8.72 4reqA1 VAL 46 HA 0.34 0.14 1.00 -0.75 4.13 4.86 4reqA1 VAL 46 HB 0.24 0.02 0.21 -0.04 2.12 2.55 4reqA1 VAL 46 HG13 0.47 0.03 -0.10 -0.04 0.97 1.32 4reqA1 VAL 46 HG23 -0.09 0.00 -0.15 -0.04 0.95 0.68 4reqA1 GLY 47 H 0.07 0.13 0.01 -0.55 8.43 8.09 4reqA1 GLY 47 HA2 0.02 0.10 0.44 -0.51 4.01 4.06 4reqA1 GLY 47 HA3 -0.16 0.02 0.33 -0.51 4.01 3.70 4reqA1 THR 48 H -0.05 0.14 0.12 -0.55 8.28 7.95 4reqA1 THR 48 HA -0.01 0.24 0.73 -0.75 4.39 4.60 4reqA1 THR 48 HB 0.06 0.03 0.13 -0.04 4.32 4.50 4reqA1 THR 48 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 4reqA1 LEU 49 H -0.31 0.17 -0.14 -0.55 8.37 7.54 4reqA1 LEU 49 HA -0.11 0.13 0.60 -0.75 4.35 4.22 4reqA1 LEU 49 HB2 -0.17 0.11 -0.29 -0.04 1.64 1.25 4reqA1 LEU 49 HB3 -0.31 -0.06 -0.05 -0.04 1.64 1.18 4reqA1 LEU 49 HG -0.25 0.04 -0.15 -0.04 1.64 1.24 4reqA1 LEU 49 HD13 -0.18 0.01 0.07 -0.04 0.93 0.80 4reqA1 LEU 49 HD23 -1.03 -0.01 -0.09 -0.04 0.89 -0.28 4reqA1 PHE 50 H 0.05 0.24 0.14 -0.55 8.34 8.23 4reqA1 PHE 50 HA -0.06 0.13 0.79 -0.75 4.62 4.72 4reqA1 PHE 50 HB2 -0.00 -0.11 -0.00 -0.04 3.15 2.99 4reqA1 PHE 50 HB3 -0.01 0.06 -0.25 -0.04 3.06 2.82 4reqA1 PHE 50 HD2 -0.11 0.00 -0.11 -0.04 7.28 7.02 4reqA1 PHE 50 HE2 -0.09 0.12 -0.08 -0.04 7.38 7.29 4reqA1 PHE 50 HZ 0.09 -0.01 0.05 -0.04 7.32 7.41 4reqA1 ASN 51 H -0.04 0.19 0.16 -0.55 8.53 8.29 4reqA1 ASN 51 HA -0.07 0.27 0.90 -0.75 4.76 5.10 4reqA1 ASN 51 HB2 -0.11 -0.00 -0.01 -0.04 2.88 2.72 4reqA1 ASN 51 HB3 -0.09 -0.10 0.13 -0.04 2.79 2.69 4reqA1 ASN 51 HD21 -0.12 0.06 -0.01 -0.04 7.03 6.91 4reqA1 ASN 51 HD22 -0.07 -0.04 0.07 -0.04 7.74 7.65 4reqA1 GLU 52 H -0.10 0.22 0.16 -0.55 8.60 8.34 4reqA1 GLU 52 HA -0.61 0.11 0.37 -0.75 4.29 3.41 4reqA1 GLU 52 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 4reqA1 GLU 52 HB3 0.05 0.06 0.15 -0.04 1.99 2.22 4reqA1 GLU 52 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 4reqA1 GLU 52 HG3 0.01 0.08 0.02 -0.04 2.34 2.40 4reqA1 ASP 53 H -0.12 0.06 -0.24 -0.55 8.40 7.55 4reqA1 ASP 53 HA -0.06 0.10 0.42 -0.75 4.63 4.33 4reqA1 ASP 53 HB2 -0.03 0.06 0.07 -0.04 2.71 2.76 4reqA1 ASP 53 HB3 -0.04 0.02 0.08 -0.04 2.70 2.71 4reqA1 VAL 54 H -0.21 0.29 -0.14 -0.55 8.24 7.63 4reqA1 VAL 54 HA -0.00 0.06 0.40 -0.75 4.13 3.83 4reqA1 VAL 54 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 4reqA1 VAL 54 HG13 0.11 -0.01 0.08 -0.04 0.97 1.11 4reqA1 VAL 54 HG23 -0.31 0.07 -0.07 -0.04 0.95 0.60 4reqA1 TYR 55 H -0.38 0.27 -0.22 -0.55 8.29 7.41 4reqA1 TYR 55 HA -0.31 0.01 0.43 -0.75 4.56 3.94 4reqA1 TYR 55 HB2 -0.13 0.11 0.07 -0.04 3.06 3.07 4reqA1 TYR 55 HB3 -0.23 0.03 0.04 -0.04 2.98 2.78 4reqA1 TYR 55 HD2 -0.14 0.01 0.01 -0.04 7.15 6.99 4reqA1 TYR 55 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.73 4reqA1 LYS 56 H -0.04 0.23 -0.23 -0.55 8.42 7.82 4reqA1 LYS 56 HA -0.07 0.03 0.32 -0.75 4.32 3.85 4reqA1 LYS 56 HB2 -0.03 0.03 0.13 -0.04 1.87 1.97 4reqA1 LYS 56 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 4reqA1 LYS 56 HG2 -0.03 0.04 -0.17 -0.04 1.46 1.26 4reqA1 LYS 56 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 4reqA1 ASP 57 H -0.14 0.11 -0.11 -0.55 8.40 7.71 4reqA1 ASP 57 HA -0.15 0.18 0.74 -0.75 4.63 4.65 4reqA1 ASP 57 HB2 0.15 -0.01 0.05 -0.04 2.71 2.86 4reqA1 ASP 57 HB3 0.18 -0.01 0.13 -0.04 2.70 2.96 4reqA1 MET 58 H -0.60 0.47 -0.22 -0.55 8.47 7.57 4reqA1 MET 58 HA -1.45 0.02 0.59 -0.75 4.52 2.92 4reqA1 MET 58 HB2 -0.91 0.08 0.16 -0.04 2.15 1.44 4reqA1 MET 58 HB3 -2.48 -0.13 0.03 -0.04 2.03 -0.59 4reqA1 MET 58 HG2 -1.25 -0.02 -0.03 -0.04 2.63 1.28 4reqA1 MET 58 HG3 -0.85 0.05 0.01 -0.04 2.56 1.74 4reqA1 MET 58 HE3 0.03 0.07 -0.25 -0.04 2.10 1.90 4reqA1 ASP 59 H -0.35 0.14 0.18 -0.55 8.40 7.83 4reqA1 ASP 59 HA -0.29 0.29 0.94 -0.75 4.63 4.82 4reqA1 ASP 59 HB2 -0.07 0.01 0.14 -0.04 2.71 2.75 4reqA1 ASP 59 HB3 -0.12 0.08 -0.01 -0.04 2.70 2.61 4reqA1 TRP 60 H -0.81 0.05 -0.16 -0.55 7.97 6.51 4reqA1 TRP 60 HA -0.13 0.32 0.87 -0.75 4.62 4.92 4reqA1 TRP 60 HB2 -0.18 0.01 0.07 -0.04 3.23 3.09 4reqA1 TRP 60 HB3 -0.14 0.03 -0.03 -0.04 3.23 3.05 4reqA1 TRP 60 HD1 -0.17 0.02 -0.32 -0.04 7.22 6.71 4reqA1 TRP 60 HE1 -0.07 -0.03 -0.10 -0.04 10.20 9.96 4reqA1 TRP 60 HE3 -0.18 -0.01 0.03 -0.04 7.59 7.40 4reqA1 TRP 60 HZ2 -0.04 0.06 -0.02 -0.04 7.44 7.41 4reqA1 TRP 60 HZ3 -0.43 0.07 0.04 -0.04 7.13 6.78 4reqA1 TRP 60 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.07 4reqA1 LEU 61 H -0.60 0.16 -0.22 -0.55 8.37 7.16 4reqA1 LEU 61 HA -0.19 0.05 0.33 -0.75 4.35 3.78 4reqA1 LEU 61 HB2 -0.42 0.09 -0.02 -0.04 1.64 1.25 4reqA1 LEU 61 HB3 -0.40 0.03 0.06 -0.04 1.64 1.29 4reqA1 LEU 61 HG -1.09 -0.15 -0.04 -0.04 1.64 0.32 4reqA1 LEU 61 HD13 -0.58 0.04 0.02 -0.04 0.93 0.37 4reqA1 LEU 61 HD23 -0.38 -0.00 -0.02 -0.04 0.89 0.45 4reqA1 ASP 62 H -0.13 0.13 -0.50 -0.55 8.40 7.36 4reqA1 ASP 62 HA -0.16 0.18 0.67 -0.75 4.63 4.56 4reqA1 ASP 62 HB2 -0.13 -0.03 -0.16 -0.04 2.71 2.34 4reqA1 ASP 62 HB3 -0.09 -0.00 0.05 -0.04 2.70 2.61 4reqA1 THR 63 H 0.00 0.28 -0.15 -0.55 8.28 7.86 4reqA1 THR 63 HA -0.03 0.20 0.81 -0.75 4.39 4.61 4reqA1 THR 63 HB 0.01 0.01 0.13 -0.04 4.32 4.43 4reqA1 THR 63 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 4reqA1 TYR 64 H 0.15 0.22 0.10 -0.55 8.29 8.21 4reqA1 TYR 64 HA 0.14 0.15 0.94 -0.75 4.56 5.04 4reqA1 TYR 64 HB2 0.02 -0.03 0.02 -0.04 3.06 3.03 4reqA1 TYR 64 HB3 0.04 0.11 -0.02 -0.04 2.98 3.07 4reqA1 TYR 64 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.07 4reqA1 TYR 64 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 4reqA1 ALA 65 H 0.21 0.16 0.06 -0.55 8.40 8.28 4reqA1 ALA 65 HA 0.23 -0.07 0.26 -0.75 4.34 4.01 4reqA1 ALA 65 HB3 0.18 0.09 -0.14 -0.04 1.41 1.50 4reqA1 GLY 66 H 0.29 0.54 -0.15 -0.55 8.43 8.57 4reqA1 GLY 66 HA2 0.37 0.26 -0.14 -0.51 4.01 3.99 4reqA1 GLY 66 HA3 0.20 -0.09 0.21 -0.51 4.01 3.82 4reqA1 ILE 67 H -0.06 0.29 -0.21 -0.55 8.25 7.72 4reqA1 ILE 67 HA -0.27 0.12 0.74 -0.75 4.18 4.01 4reqA1 ILE 67 HB -0.02 0.06 -0.07 -0.04 1.89 1.82 4reqA1 ILE 67 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.35 4reqA1 ILE 67 HG13 0.01 0.08 -0.48 -0.04 1.21 0.79 4reqA1 ILE 67 HG23 -0.10 0.04 -0.06 -0.04 0.93 0.77 4reqA1 ILE 67 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 4reqA1 PRO 68 HA -0.86 -0.02 0.35 -0.51 4.44 3.41 4reqA1 PRO 68 HB2 -0.25 0.03 -0.02 -0.04 2.28 2.00 4reqA1 PRO 68 HB3 -0.21 0.06 0.06 -0.04 2.02 1.88 4reqA1 PRO 68 HG2 -0.17 0.03 0.06 -0.04 2.03 1.91 4reqA1 PRO 68 HG3 -0.18 0.10 0.04 -0.04 2.03 1.95 4reqA1 PRO 68 HD2 -0.27 0.10 0.20 -0.04 3.68 3.66 4reqA1 PRO 68 HD3 -0.51 0.19 0.13 -0.04 3.65 3.42 4reqA1 PRO 69 HA -0.13 0.07 0.34 -0.51 4.44 4.21 4reqA1 PRO 69 HB2 -0.06 -0.00 0.21 -0.04 2.28 2.38 4reqA1 PRO 69 HB3 -0.08 0.05 0.11 -0.04 2.02 2.05 4reqA1 PRO 69 HG2 -0.08 -0.09 -0.00 -0.04 2.03 1.82 4reqA1 PRO 69 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 4reqA1 PRO 69 HD2 -0.08 0.07 0.28 -0.04 3.68 3.91 4reqA1 PRO 69 HD3 -0.09 0.11 0.21 -0.04 3.65 3.84 4reqA1 PHE 70 H -0.28 0.68 0.17 -0.55 8.34 8.35 4reqA1 PHE 70 HA -0.01 0.07 0.23 -0.75 4.62 4.16 4reqA1 PHE 70 HB2 -0.01 0.17 -0.22 -0.04 3.15 3.05 4reqA1 PHE 70 HB3 -0.01 -0.02 -0.12 -0.04 3.06 2.87 4reqA1 PHE 70 HD2 0.02 0.03 -0.22 -0.04 7.28 7.07 4reqA1 PHE 70 HE2 0.03 0.07 -0.33 -0.04 7.38 7.11 4reqA1 PHE 70 HZ 0.03 0.07 -0.23 -0.04 7.32 7.15 4reqA1 VAL 71 H -0.12 0.08 -0.28 -0.55 8.24 7.37 4reqA1 VAL 71 HA -0.18 0.14 0.20 -0.75 4.13 3.53 4reqA1 VAL 71 HB -0.33 -0.02 0.00 -0.04 2.12 1.74 4reqA1 VAL 71 HG13 -0.52 -0.00 -0.15 -0.04 0.97 0.25 4reqA1 VAL 71 HG23 -0.51 0.01 -0.06 -0.04 0.95 0.34 4reqA1 HIS 72 H -0.15 0.04 -0.33 -0.55 8.41 7.42 4reqA1 HIS 72 HA -0.01 0.12 0.57 -0.75 4.63 4.54 4reqA1 HIS 72 HB2 0.06 -0.05 -0.15 -0.04 3.26 3.08 4reqA1 HIS 72 HB3 0.05 0.01 -0.02 -0.04 3.20 3.20 4reqA1 HIS 72 HD2 -0.02 -0.12 -0.55 -0.04 6.97 6.23 4reqA1 HIS 72 HE1 0.03 -0.08 -0.07 -0.04 7.75 7.59 4reqA1 GLY 73 H 0.12 0.38 -0.36 -0.55 8.43 8.03 4reqA1 GLY 73 HA2 0.06 0.18 0.34 -0.51 4.01 4.08 4reqA1 GLY 73 HA3 0.14 0.11 0.73 -0.51 4.01 4.48 4reqA1 PRO 74 HA -0.26 0.07 0.43 -0.51 4.44 4.17 4reqA1 PRO 74 HB2 -0.73 0.03 -0.14 -0.04 2.28 1.41 4reqA1 PRO 74 HB3 -0.42 0.05 -0.10 -0.04 2.02 1.51 4reqA1 PRO 74 HG2 -1.23 -0.02 0.04 -0.04 2.03 0.78 4reqA1 PRO 74 HG3 -0.39 0.05 0.07 -0.04 2.03 1.72 4reqA1 PRO 74 HD2 -0.15 0.11 0.26 -0.04 3.68 3.87 4reqA1 PRO 74 HD3 -0.11 0.26 0.23 -0.04 3.65 3.99 4reqA1 TYR 75 H -0.15 0.17 -0.12 -0.55 8.29 7.64 4reqA1 TYR 75 HA 0.11 0.23 0.92 -0.75 4.56 5.08 4reqA1 TYR 75 HB2 0.09 -0.14 0.02 -0.04 3.06 2.99 4reqA1 TYR 75 HB3 0.08 0.00 0.06 -0.04 2.98 3.07 4reqA1 TYR 75 HD2 0.08 0.03 -0.07 -0.04 7.15 7.15 4reqA1 TYR 75 HE2 0.07 0.06 -0.06 -0.04 6.85 6.88 4reqA1 ALA 76 H 0.20 0.21 0.06 -0.55 8.40 8.32 4reqA1 ALA 76 HA 0.15 0.17 -0.15 -0.75 4.34 3.76 4reqA1 ALA 76 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 4reqA1 THR 77 H 0.13 0.03 -0.21 -0.55 8.28 7.68 4reqA1 THR 77 HA 0.10 0.20 0.77 -0.75 4.39 4.71 4reqA1 THR 77 HB 0.15 -0.03 -0.01 -0.04 4.32 4.40 4reqA1 THR 77 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 4reqA1 MET 78 H 0.21 0.03 -0.27 -0.55 8.47 7.90 4reqA1 MET 78 HA 0.20 0.04 0.29 -0.75 4.52 4.30 4reqA1 MET 78 HB2 0.00 0.03 -0.13 -0.04 2.15 2.01 4reqA1 MET 78 HB3 -0.55 -0.04 0.23 -0.04 2.03 1.63 4reqA1 MET 78 HG2 0.13 0.12 -0.12 -0.04 2.63 2.72 4reqA1 MET 78 HG3 0.13 0.18 0.13 -0.04 2.56 2.96 4reqA1 MET 78 HE3 -0.20 0.05 0.06 -0.04 2.10 1.97 4reqA1 TYR 79 H -0.16 0.14 0.17 -0.55 8.29 7.89 4reqA1 TYR 79 HA 0.06 0.27 0.10 -0.75 4.56 4.24 4reqA1 TYR 79 HB2 0.09 0.21 0.17 -0.04 3.06 3.49 4reqA1 TYR 79 HB3 0.11 -0.09 0.09 -0.04 2.98 3.05 4reqA1 TYR 79 HD2 0.17 0.14 0.00 -0.04 7.15 7.42 4reqA1 TYR 79 HE2 0.16 0.13 0.06 -0.04 6.85 7.16 4reqA1 ALA 80 H 0.16 0.23 -0.26 -0.55 8.40 7.98 4reqA1 ALA 80 HA 0.11 0.00 0.26 -0.75 4.34 3.95 4reqA1 ALA 80 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 4reqA1 PHE 81 H 0.26 0.25 -0.35 -0.55 8.34 7.95 4reqA1 PHE 81 HA 0.02 0.07 0.67 -0.75 4.62 4.63 4reqA1 PHE 81 HB2 0.03 -0.08 -0.03 -0.04 3.15 3.02 4reqA1 PHE 81 HB3 0.04 0.03 -0.01 -0.04 3.06 3.08 4reqA1 PHE 81 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 4reqA1 PHE 81 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.24 4reqA1 PHE 81 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 4reqA1 ARG 82 H 0.16 0.47 0.00 -0.55 8.46 8.54 4reqA1 ARG 82 HA -0.21 0.14 0.65 -0.75 4.34 4.17 4reqA1 ARG 82 HB2 -0.49 -0.01 -0.27 -0.04 1.90 1.09 4reqA1 ARG 82 HB3 0.00 -0.09 -0.04 -0.04 1.80 1.63 4reqA1 ARG 82 HG2 -0.11 0.25 -0.18 -0.04 1.67 1.59 4reqA1 ARG 82 HG3 -0.22 -0.01 0.03 -0.04 1.67 1.44 4reqA1 ARG 82 HD2 -0.06 -0.06 -0.08 -0.04 3.22 2.99 4reqA1 ARG 82 HD3 -0.10 -0.01 -0.05 -0.04 3.22 3.02 4reqA1 PRO 83 HA -0.30 -0.00 0.49 -0.51 4.44 4.11 4reqA1 PRO 83 HB2 -1.10 0.06 -0.02 -0.04 2.28 1.18 4reqA1 PRO 83 HB3 -0.52 -0.01 0.11 -0.04 2.02 1.55 4reqA1 PRO 83 HG2 -0.40 0.05 -0.01 -0.04 2.03 1.63 4reqA1 PRO 83 HG3 -0.37 0.00 0.04 -0.04 2.03 1.67 4reqA1 PRO 83 HD2 -0.22 0.07 0.20 -0.04 3.68 3.68 4reqA1 PRO 83 HD3 -0.19 0.20 0.08 -0.04 3.65 3.70 4reqA1 TRP 84 H -0.27 -0.00 0.09 -0.55 7.97 7.24 4reqA1 TRP 84 HA 0.01 0.19 0.33 -0.75 4.62 4.39 4reqA1 TRP 84 HB2 0.01 -0.07 -0.51 -0.04 3.23 2.62 4reqA1 TRP 84 HB3 -0.14 0.11 -0.02 -0.04 3.23 3.14 4reqA1 TRP 84 HD1 -0.03 0.09 -0.54 -0.04 7.22 6.70 4reqA1 TRP 84 HE1 -0.04 -0.09 -0.19 -0.04 10.20 9.84 4reqA1 TRP 84 HE3 -1.43 0.05 0.07 -0.04 7.59 6.24 4reqA1 TRP 84 HZ2 -0.05 -0.01 0.00 -0.04 7.44 7.35 4reqA1 TRP 84 HZ3 -0.27 0.04 -0.11 -0.04 7.13 6.75 4reqA1 TRP 84 HH2 -0.08 -0.07 -0.32 -0.04 7.19 6.68 4reqA1 THR 85 H 0.19 0.60 0.34 -0.55 8.28 8.87 4reqA1 THR 85 HA -0.14 0.17 0.55 -0.75 4.39 4.22 4reqA1 THR 85 HB 0.09 -0.16 0.14 -0.04 4.32 4.35 4reqA1 THR 85 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 4reqA1 ILE 86 H -0.15 0.25 0.20 -0.55 8.25 8.00 4reqA1 ILE 86 HA 0.19 0.06 0.59 -0.75 4.18 4.26 4reqA1 ILE 86 HB -0.06 -0.03 0.31 -0.04 1.89 2.06 4reqA1 ILE 86 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.37 4reqA1 ILE 86 HG13 -0.31 0.10 0.08 -0.04 1.21 1.04 4reqA1 ILE 86 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 4reqA1 ILE 86 HD13 -0.12 0.05 -0.09 -0.04 0.88 0.69 4reqA1 ARG 87 H 0.16 0.66 0.22 -0.55 8.46 8.94 4reqA1 ARG 87 HA 0.03 0.28 0.78 -0.75 4.34 4.67 4reqA1 ARG 87 HB2 0.03 0.03 -0.37 -0.04 1.90 1.54 4reqA1 ARG 87 HB3 0.12 -0.07 -0.04 -0.04 1.80 1.77 4reqA1 ARG 87 HG2 -0.06 -0.12 -0.46 -0.04 1.67 0.99 4reqA1 ARG 87 HG3 -0.06 0.12 -0.58 -0.04 1.67 1.10 4reqA1 ARG 87 HD2 -0.28 -0.10 -0.19 -0.04 3.22 2.60 4reqA1 ARG 87 HD3 -0.22 0.00 -0.21 -0.04 3.22 2.75 4reqA1 GLN 88 H 0.06 0.24 0.04 -0.55 8.47 8.26 4reqA1 GLN 88 HA 0.51 -0.05 0.72 -0.75 4.36 4.78 4reqA1 GLN 88 HB2 0.05 0.03 0.06 -0.04 2.15 2.25 4reqA1 GLN 88 HB3 0.14 0.03 0.01 -0.04 2.02 2.15 4reqA1 GLN 88 HG2 0.04 -0.03 -0.05 -0.04 2.40 2.31 4reqA1 GLN 88 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.38 4reqA1 GLN 88 HE21 -0.18 0.16 -0.03 -0.04 6.97 6.88 4reqA1 GLN 88 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.55 4reqA1 TYR 89 H 0.64 0.05 0.15 -0.55 8.29 8.58 4reqA1 TYR 89 HA -0.05 0.14 0.38 -0.75 4.56 4.27 4reqA1 TYR 89 HB2 -0.38 0.02 0.03 -0.04 3.06 2.69 4reqA1 TYR 89 HB3 -0.41 -0.05 0.07 -0.04 2.98 2.54 4reqA1 TYR 89 HD2 -0.12 0.00 -0.25 -0.04 7.15 6.74 4reqA1 TYR 89 HE2 0.07 0.04 -0.14 -0.04 6.85 6.78 4reqA1 ALA 90 H -0.07 0.63 0.40 -0.55 8.40 8.81 4reqA1 ALA 90 HA 0.10 0.07 0.57 -0.75 4.34 4.32 4reqA1 ALA 90 HB3 0.45 0.03 -0.14 -0.04 1.41 1.71 4reqA1 GLY 91 H 0.24 0.22 0.04 -0.55 8.43 8.39 4reqA1 GLY 91 HA2 0.00 0.03 0.43 -0.51 4.01 3.96 4reqA1 GLY 91 HA3 -0.06 0.25 0.65 -0.51 4.01 4.34 4reqA1 PHE 92 H -0.31 0.30 0.06 -0.55 8.34 7.84 4reqA1 PHE 92 HA -0.05 0.04 0.14 -0.75 4.62 4.00 4reqA1 PHE 92 HB2 -0.08 0.02 -0.03 -0.04 3.15 3.02 4reqA1 PHE 92 HB3 -0.10 0.17 -0.17 -0.04 3.06 2.93 4reqA1 PHE 92 HD2 -0.14 -0.06 -0.28 -0.04 7.28 6.76 4reqA1 PHE 92 HE2 -0.33 0.03 -0.11 -0.04 7.38 6.93 4reqA1 PHE 92 HZ -0.21 0.06 -0.13 -0.04 7.32 7.00 4reqA1 SER 93 H 0.08 0.51 0.12 -0.55 8.46 8.63 4reqA1 SER 93 HA 0.00 0.05 0.47 -0.75 4.49 4.25 4reqA1 SER 93 HB2 0.19 0.01 -0.33 -0.04 3.95 3.77 4reqA1 SER 93 HB3 -0.16 -0.08 0.21 -0.04 3.93 3.86 4reqA1 THR 94 H -0.15 0.11 0.28 -0.55 8.28 7.96 4reqA1 THR 94 HA -0.09 0.16 0.84 -0.75 4.39 4.55 4reqA1 THR 94 HB -0.08 -0.02 0.17 -0.04 4.32 4.35 4reqA1 THR 94 HG23 -0.04 0.03 0.06 -0.04 1.22 1.23 4reqA1 ALA 95 H -0.09 0.18 0.21 -0.55 8.40 8.15 4reqA1 ALA 95 HA -0.21 0.07 0.39 -0.75 4.34 3.83 4reqA1 ALA 95 HB3 -0.07 0.03 0.09 -0.04 1.41 1.41 4reqA1 LYS 96 H -0.11 0.02 -0.10 -0.55 8.42 7.67 4reqA1 LYS 96 HA -0.12 0.24 0.36 -0.75 4.32 4.04 4reqA1 LYS 96 HB2 -0.08 -0.10 0.10 -0.04 1.87 1.75 4reqA1 LYS 96 HB3 -0.08 0.01 -0.06 -0.04 1.79 1.62 4reqA1 LYS 96 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.38 4reqA1 LYS 96 HG3 -0.06 0.11 0.05 -0.04 1.46 1.51 4reqA1 LYS 96 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 4reqA1 LYS 96 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.55 4reqA1 LYS 96 HE2 -0.04 0.07 0.01 -0.04 2.99 2.98 4reqA1 LYS 96 HE3 -0.05 0.00 0.00 -0.04 2.99 2.91 4reqA1 GLU 97 H -0.21 -0.01 -0.17 -0.55 8.60 7.66 4reqA1 GLU 97 HA -0.12 0.08 0.42 -0.75 4.29 3.92 4reqA1 GLU 97 HB2 -0.48 0.04 0.17 -0.04 2.09 1.78 4reqA1 GLU 97 HB3 -0.31 0.03 0.01 -0.04 1.99 1.67 4reqA1 GLU 97 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 4reqA1 GLU 97 HG3 -0.09 -0.06 0.04 -0.04 2.34 2.19 4reqA1 SER 98 H -0.57 0.51 -0.03 -0.55 8.46 7.83 4reqA1 SER 98 HA -0.60 -0.08 0.35 -0.75 4.49 3.42 4reqA1 SER 98 HB2 -0.48 0.10 0.16 -0.04 3.95 3.69 4reqA1 SER 98 HB3 -0.65 0.03 0.05 -0.04 3.93 3.31 4reqA1 ASN 99 H -0.41 0.72 0.01 -0.55 8.53 8.30 4reqA1 ASN 99 HA -0.49 0.03 0.41 -0.75 4.76 3.95 4reqA1 ASN 99 HB2 -0.24 0.04 0.31 -0.04 2.88 2.94 4reqA1 ASN 99 HB3 -0.18 -0.06 0.20 -0.04 2.79 2.71 4reqA1 ASN 99 HD21 0.01 0.39 -0.16 -0.04 7.03 7.22 4reqA1 ASN 99 HD22 -0.08 0.49 -0.02 -0.04 7.74 8.10 4reqA1 ALA 100 H -0.13 0.46 -0.15 -0.55 8.40 8.04 4reqA1 ALA 100 HA -0.01 0.04 0.44 -0.75 4.34 4.06 4reqA1 ALA 100 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 4reqA1 PHE 101 H 0.12 0.56 -0.04 -0.55 8.34 8.43 4reqA1 PHE 101 HA 0.08 -0.07 0.43 -0.75 4.62 4.30 4reqA1 PHE 101 HB2 0.26 -0.04 0.08 -0.04 3.15 3.40 4reqA1 PHE 101 HB3 0.06 0.16 0.18 -0.04 3.06 3.42 4reqA1 PHE 101 HD2 0.20 -0.01 -0.06 -0.04 7.28 7.37 4reqA1 PHE 101 HE2 0.10 -0.04 -0.12 -0.04 7.38 7.27 4reqA1 PHE 101 HZ 0.05 -0.03 -0.14 -0.04 7.32 7.15 4reqA1 TYR 102 H -0.07 0.59 -0.03 -0.55 8.29 8.23 4reqA1 TYR 102 HA -0.15 -0.07 0.24 -0.75 4.56 3.83 4reqA1 TYR 102 HB2 -0.05 0.17 0.08 -0.04 3.06 3.22 4reqA1 TYR 102 HB3 -0.03 -0.02 -0.05 -0.04 2.98 2.84 4reqA1 TYR 102 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.96 4reqA1 TYR 102 HE2 -0.17 -0.09 -0.22 -0.04 6.85 6.33 4reqA1 ARG 103 H 0.06 0.63 -0.10 -0.55 8.46 8.50 4reqA1 ARG 103 HA 0.05 0.04 0.44 -0.75 4.34 4.11 4reqA1 ARG 103 HB2 0.03 0.01 0.14 -0.04 1.90 2.04 4reqA1 ARG 103 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 4reqA1 ARG 103 HG2 0.07 -0.03 -0.06 -0.04 1.67 1.61 4reqA1 ARG 103 HG3 0.04 0.25 0.09 -0.04 1.67 2.01 4reqA1 ARG 103 HD2 0.04 0.15 -0.08 -0.04 3.22 3.29 4reqA1 ARG 103 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.08 4reqA1 ARG 104 H 0.03 0.52 -0.07 -0.55 8.46 8.39 4reqA1 ARG 104 HA 0.01 0.02 0.43 -0.75 4.34 4.05 4reqA1 ARG 104 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 4reqA1 ARG 104 HB3 0.03 -0.08 0.03 -0.04 1.80 1.74 4reqA1 ARG 104 HG2 0.04 -0.03 0.03 -0.04 1.67 1.67 4reqA1 ARG 104 HG3 0.07 0.26 0.06 -0.04 1.67 2.01 4reqA1 ARG 104 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 4reqA1 ARG 104 HD3 0.07 -0.04 -0.02 -0.04 3.22 3.18 4reqA1 ASN 105 H -0.10 0.60 -0.10 -0.55 8.53 8.38 4reqA1 ASN 105 HA -0.10 -0.04 0.40 -0.75 4.76 4.26 4reqA1 ASN 105 HB2 -0.16 0.16 0.11 -0.04 2.88 2.95 4reqA1 ASN 105 HB3 -0.15 -0.07 -0.02 -0.04 2.79 2.51 4reqA1 ASN 105 HD21 -2.20 -0.13 -0.15 -0.04 7.03 4.51 4reqA1 ASN 105 HD22 -0.54 0.03 -0.18 -0.04 7.74 7.01 4reqA1 LEU 106 H -0.03 0.65 -0.06 -0.55 8.37 8.38 4reqA1 LEU 106 HA -0.03 0.14 0.35 -0.75 4.35 4.06 4reqA1 LEU 106 HB2 0.02 0.10 0.18 -0.04 1.64 1.90 4reqA1 LEU 106 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.58 4reqA1 LEU 106 HG -0.00 -0.03 -0.06 -0.04 1.64 1.51 4reqA1 LEU 106 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.76 4reqA1 LEU 106 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.62 4reqA1 ALA 107 H -0.00 0.48 -0.09 -0.55 8.40 8.23 4reqA1 ALA 107 HA -0.01 0.05 0.39 -0.75 4.34 4.02 4reqA1 ALA 107 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 4reqA1 ALA 108 H -0.02 0.36 -0.31 -0.55 8.40 7.89 4reqA1 ALA 108 HA -0.01 0.04 0.62 -0.75 4.34 4.23 4reqA1 ALA 108 HB3 -0.01 -0.03 0.15 -0.04 1.41 1.48 4reqA1 GLY 109 H -0.03 0.42 -0.38 -0.55 8.43 7.89 4reqA1 GLY 109 HA2 -0.04 0.01 0.28 -0.51 4.01 3.74 4reqA1 GLY 109 HA3 -0.03 0.07 0.91 -0.51 4.01 4.45 4reqA1 GLN 110 H -0.04 0.45 0.01 -0.55 8.47 8.35 4reqA1 GLN 110 HA -0.03 -0.06 0.43 -0.75 4.36 3.94 4reqA1 GLN 110 HB2 -0.05 -0.09 -0.06 -0.04 2.15 1.91 4reqA1 GLN 110 HB3 -0.05 -0.00 -0.33 -0.04 2.02 1.60 4reqA1 GLN 110 HG2 -0.04 0.15 -0.18 -0.04 2.40 2.29 4reqA1 GLN 110 HG3 -0.02 -0.09 0.01 -0.04 2.39 2.25 4reqA1 GLN 110 HE21 -0.09 0.05 0.12 -0.04 6.97 7.01 4reqA1 GLN 110 HE22 -0.06 0.81 0.25 -0.04 7.69 8.65 4reqA1 LYS 111 H -0.04 0.32 0.35 -0.55 8.42 8.50 4reqA1 LYS 111 HA -0.05 0.22 0.92 -0.75 4.32 4.65 4reqA1 LYS 111 HB2 -0.10 0.02 0.16 -0.04 1.87 1.90 4reqA1 LYS 111 HB3 -0.07 -0.05 0.22 -0.04 1.79 1.86 4reqA1 LYS 111 HG2 -0.11 0.00 0.02 -0.04 1.46 1.33 4reqA1 LYS 111 HG3 -0.06 -0.01 -0.13 -0.04 1.46 1.21 4reqA1 LYS 111 HD2 -0.06 -0.00 0.09 -0.04 1.69 1.69 4reqA1 LYS 111 HD3 -0.08 0.05 0.05 -0.04 1.68 1.66 4reqA1 LYS 111 HE2 -0.12 0.02 0.01 -0.04 2.99 2.85 4reqA1 LYS 111 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.88 4reqA1 GLY 112 H -0.03 0.36 0.29 -0.55 8.43 8.51 4reqA1 GLY 112 HA2 -0.03 0.19 0.91 -0.51 4.01 4.57 4reqA1 GLY 112 HA3 -0.04 -0.00 0.28 -0.51 4.01 3.73 4reqA1 LEU 113 H -0.04 0.52 0.28 -0.55 8.37 8.58 4reqA1 LEU 113 HA -0.14 0.17 0.78 -0.75 4.35 4.40 4reqA1 LEU 113 HB2 0.01 0.02 0.06 -0.04 1.64 1.70 4reqA1 LEU 113 HB3 -0.27 -0.07 -0.03 -0.04 1.64 1.23 4reqA1 LEU 113 HG -0.02 0.04 -0.18 -0.04 1.64 1.45 4reqA1 LEU 113 HD13 0.14 0.01 -0.12 -0.04 0.93 0.91 4reqA1 LEU 113 HD23 -0.27 0.01 -0.11 -0.04 0.89 0.49 4reqA1 SER 114 H -0.22 0.31 0.07 -0.55 8.46 8.08 4reqA1 SER 114 HA -0.06 0.22 0.66 -0.75 4.49 4.56 4reqA1 SER 114 HB2 -0.10 0.12 -0.41 -0.04 3.95 3.51 4reqA1 SER 114 HB3 0.04 0.04 -0.43 -0.04 3.93 3.54 4reqA1 VAL 115 H 0.03 0.53 0.23 -0.55 8.24 8.47 4reqA1 VAL 115 HA -0.13 0.36 1.04 -0.75 4.13 4.64 4reqA1 VAL 115 HB -0.13 -0.12 0.12 -0.04 2.12 1.95 4reqA1 VAL 115 HG13 -0.76 -0.02 -0.23 -0.04 0.97 -0.08 4reqA1 VAL 115 HG23 0.11 0.06 -0.08 -0.04 0.95 1.00 4reqA1 ALA 116 H -0.25 0.63 0.16 -0.55 8.40 8.39 4reqA1 ALA 116 HA -0.03 0.13 0.76 -0.75 4.34 4.46 4reqA1 ALA 116 HB3 -0.70 0.02 -0.10 -0.04 1.41 0.59 4reqA1 PHE 117 H 0.32 0.26 0.12 -0.55 8.34 8.49 4reqA1 PHE 117 HA -0.01 0.11 0.76 -0.75 4.62 4.73 4reqA1 PHE 117 HB2 -0.44 0.04 0.03 -0.04 3.15 2.74 4reqA1 PHE 117 HB3 -0.16 -0.03 0.04 -0.04 3.06 2.87 4reqA1 PHE 117 HD2 -0.01 0.09 -0.07 -0.04 7.28 7.25 4reqA1 PHE 117 HE2 0.08 -0.06 -0.18 -0.04 7.38 7.18 4reqA1 PHE 117 HZ 0.13 0.07 -0.17 -0.04 7.32 7.31 4reqA1 ASP 118 H 0.14 0.52 -0.18 -0.55 8.40 8.33 4reqA1 ASP 118 HA 0.16 0.10 0.26 -0.75 4.63 4.40 4reqA1 ASP 118 HB2 0.10 0.00 0.13 -0.04 2.71 2.90 4reqA1 ASP 118 HB3 0.08 0.27 -0.19 -0.04 2.70 2.82 4reqA1 LEU 119 H 0.15 0.10 0.09 -0.55 8.37 8.17 4reqA1 LEU 119 HA 0.24 0.13 0.37 -0.75 4.35 4.33 4reqA1 LEU 119 HB2 0.11 -0.06 0.11 -0.04 1.64 1.77 4reqA1 LEU 119 HB3 0.11 0.13 0.00 -0.04 1.64 1.84 4reqA1 LEU 119 HG 0.15 -0.05 0.03 -0.04 1.64 1.74 4reqA1 LEU 119 HD13 0.14 0.02 -0.11 -0.04 0.93 0.94 4reqA1 LEU 119 HD23 0.05 0.05 -0.02 -0.04 0.89 0.92 4reqA1 PRO 120 HA 0.19 0.11 0.25 -0.51 4.44 4.48 4reqA1 PRO 120 HB2 0.07 -0.06 -0.10 -0.04 2.28 2.15 4reqA1 PRO 120 HB3 0.09 0.12 -0.15 -0.04 2.02 2.05 4reqA1 PRO 120 HG2 0.05 0.02 -0.20 -0.04 2.03 1.85 4reqA1 PRO 120 HG3 0.04 0.07 -0.02 -0.04 2.03 2.08 4reqA1 PRO 120 HD2 0.09 -0.03 -0.12 -0.04 3.68 3.57 4reqA1 PRO 120 HD3 0.09 0.07 0.05 -0.04 3.65 3.81 4reqA1 THR 121 H 0.06 0.01 -0.33 -0.55 8.28 7.48 4reqA1 THR 121 HA -0.02 0.06 0.37 -0.75 4.39 4.06 4reqA1 THR 121 HB -0.03 0.13 0.03 -0.04 4.32 4.41 4reqA1 THR 121 HG23 -0.11 0.02 -0.03 -0.04 1.22 1.06 4reqA1 HIS 122 H 0.05 0.44 -0.15 -0.55 8.41 8.20 4reqA1 HIS 122 HA -0.08 -0.11 0.39 -0.75 4.63 4.07 4reqA1 HIS 122 HB2 0.00 0.15 0.20 -0.04 3.26 3.58 4reqA1 HIS 122 HB3 -0.06 0.02 -0.03 -0.04 3.20 3.08 4reqA1 HIS 122 HD2 0.11 0.04 -0.41 -0.04 6.97 6.67 4reqA1 HIS 122 HE1 0.12 0.11 -0.05 -0.04 7.75 7.88 4reqA1 ARG 123 H 0.03 0.49 -0.16 -0.55 8.46 8.27 4reqA1 ARG 123 HA -0.21 0.16 0.57 -0.75 4.34 4.11 4reqA1 ARG 123 HB2 0.01 -0.06 0.01 -0.04 1.90 1.82 4reqA1 ARG 123 HB3 -0.27 0.07 0.10 -0.04 1.80 1.65 4reqA1 ARG 123 HG2 -0.13 -0.09 -0.15 -0.04 1.67 1.27 4reqA1 ARG 123 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.53 4reqA1 ARG 123 HD2 -0.24 0.12 0.07 -0.04 3.22 3.13 4reqA1 ARG 123 HD3 -0.60 -0.06 -0.01 -0.04 3.22 2.51 4reqA1 GLY 124 H -0.15 0.29 -0.57 -0.55 8.43 7.44 4reqA1 GLY 124 HA2 -0.14 -0.02 0.18 -0.51 4.01 3.52 4reqA1 GLY 124 HA3 -0.24 0.01 0.30 -0.51 4.01 3.57 4reqA1 TYR 125 H -0.02 0.68 -0.08 -0.55 8.29 8.33 4reqA1 TYR 125 HA -0.03 0.18 0.97 -0.75 4.56 4.92 4reqA1 TYR 125 HB2 -0.03 -0.10 -0.04 -0.04 3.06 2.85 4reqA1 TYR 125 HB3 -0.02 -0.01 -0.07 -0.04 2.98 2.84 4reqA1 TYR 125 HD2 -0.06 -0.09 -0.07 -0.04 7.15 6.88 4reqA1 TYR 125 HE2 -0.13 -0.00 -0.07 -0.04 6.85 6.61 4reqA1 ASP 126 H 0.11 0.16 0.11 -0.55 8.40 8.23 4reqA1 ASP 126 HA 0.04 0.10 0.50 -0.75 4.63 4.52 4reqA1 ASP 126 HB2 0.04 0.07 0.13 -0.04 2.71 2.91 4reqA1 ASP 126 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 4reqA1 SER 127 H 0.03 0.11 0.08 -0.55 8.46 8.13 4reqA1 SER 127 HA 0.03 0.14 0.27 -0.75 4.49 4.18 4reqA1 SER 127 HB2 0.02 0.03 -0.09 -0.04 3.95 3.87 4reqA1 SER 127 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 4reqA1 ASP 128 H 0.02 -0.03 -0.26 -0.55 8.40 7.58 4reqA1 ASP 128 HA 0.01 0.14 0.44 -0.75 4.63 4.47 4reqA1 ASP 128 HB2 0.01 0.07 -0.01 -0.04 2.71 2.74 4reqA1 ASP 128 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 4reqA1 ASN 129 H 0.02 0.03 -0.34 -0.55 8.53 7.70 4reqA1 ASN 129 HA 0.01 0.10 0.40 -0.75 4.76 4.51 4reqA1 ASN 129 HB2 0.06 -0.11 0.10 -0.04 2.88 2.89 4reqA1 ASN 129 HB3 0.01 0.09 0.05 -0.04 2.79 2.90 4reqA1 ASN 129 HD21 0.14 0.10 -0.00 -0.04 7.03 7.22 4reqA1 ASN 129 HD22 0.17 -0.08 0.05 -0.04 7.74 7.83 4reqA1 PRO 130 HA -0.02 0.11 0.36 -0.51 4.44 4.38 4reqA1 PRO 130 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 4reqA1 PRO 130 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 4reqA1 PRO 130 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 4reqA1 PRO 130 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 4reqA1 PRO 130 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 4reqA1 PRO 130 HD3 -0.00 0.27 0.27 -0.04 3.65 4.14 4reqA1 ARG 131 H -0.08 0.14 -0.19 -0.55 8.46 7.78 4reqA1 ARG 131 HA -0.07 0.09 0.43 -0.75 4.34 4.04 4reqA1 ARG 131 HB2 -0.11 0.02 0.06 -0.04 1.90 1.83 4reqA1 ARG 131 HB3 -0.29 0.01 -0.07 -0.04 1.80 1.41 4reqA1 ARG 131 HG2 -0.12 -0.05 0.06 -0.04 1.67 1.52 4reqA1 ARG 131 HG3 -0.08 0.02 0.02 -0.04 1.67 1.59 4reqA1 ARG 131 HD2 -0.23 0.03 -0.06 -0.04 3.22 2.92 4reqA1 ARG 131 HD3 -0.47 -0.04 -0.17 -0.04 3.22 2.50 4reqA1 VAL 132 H -0.13 0.35 -0.34 -0.55 8.24 7.58 4reqA1 VAL 132 HA -0.09 0.13 0.85 -0.75 4.13 4.27 4reqA1 VAL 132 HB -0.04 -0.17 0.09 -0.04 2.12 1.96 4reqA1 VAL 132 HG13 -0.39 0.01 -0.18 -0.04 0.97 0.37 4reqA1 VAL 132 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.68 4reqA1 ALA 133 H -0.04 0.40 -0.25 -0.55 8.40 7.96 4reqA1 ALA 133 HA -0.01 0.13 0.35 -0.75 4.34 4.05 4reqA1 ALA 133 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 4reqA1 GLY 134 H -0.01 0.17 -0.16 -0.55 8.43 7.89 4reqA1 GLY 134 HA2 -0.01 0.07 0.43 -0.51 4.01 4.00 4reqA1 GLY 134 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 4reqA1 ASP 135 H 0.01 0.27 -0.28 -0.55 8.40 7.85 4reqA1 ASP 135 HA 0.04 0.14 0.68 -0.75 4.63 4.73 4reqA1 ASP 135 HB2 0.04 0.16 0.07 -0.04 2.71 2.93 4reqA1 ASP 135 HB3 0.07 -0.12 0.12 -0.04 2.70 2.73 4reqA1 VAL 136 H 0.02 0.37 -0.16 -0.55 8.24 7.92 4reqA1 VAL 136 HA 0.04 -0.11 0.32 -0.75 4.13 3.63 4reqA1 VAL 136 HB 0.01 0.13 0.17 -0.04 2.12 2.40 4reqA1 VAL 136 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.77 4reqA1 VAL 136 HG23 0.01 0.09 0.06 -0.04 0.95 1.08 4reqA1 GLY 137 H 0.05 0.03 0.21 -0.55 8.43 8.17 4reqA1 GLY 137 HA2 0.04 0.16 0.47 -0.51 4.01 4.17 4reqA1 GLY 137 HA3 0.02 -0.03 0.42 -0.51 4.01 3.91 4reqA1 MET 138 H 0.06 0.43 -0.25 -0.55 8.47 8.15 4reqA1 MET 138 HA 0.05 0.07 0.66 -0.75 4.52 4.55 4reqA1 MET 138 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 4reqA1 MET 138 HB3 0.05 0.04 0.10 -0.04 2.03 2.19 4reqA1 MET 138 HG2 0.03 0.05 -0.40 -0.04 2.63 2.27 4reqA1 MET 138 HG3 0.02 0.18 0.01 -0.04 2.56 2.72 4reqA1 MET 138 HE3 -0.01 0.04 0.15 -0.04 2.10 2.24 4reqA1 ALA 139 H 0.09 -0.05 0.07 -0.55 8.40 7.96 4reqA1 ALA 139 HA 0.10 0.28 0.92 -0.75 4.34 4.89 4reqA1 ALA 139 HB3 0.14 -0.01 0.09 -0.04 1.41 1.60 4reqA1 GLY 140 H 0.08 0.12 -0.18 -0.55 8.43 7.91 4reqA1 GLY 140 HA2 0.04 0.41 -0.12 -0.51 4.01 3.83 4reqA1 GLY 140 HA3 0.05 0.12 -0.31 -0.51 4.01 3.36 4reqA1 VAL 141 H -0.07 0.63 -0.06 -0.55 8.24 8.20 4reqA1 VAL 141 HA -0.07 0.23 0.32 -0.75 4.13 3.86 4reqA1 VAL 141 HB -0.17 -0.09 0.08 -0.04 2.12 1.90 4reqA1 VAL 141 HG13 -0.25 0.07 -0.08 -0.04 0.97 0.67 4reqA1 VAL 141 HG23 -0.15 0.05 -0.34 -0.04 0.95 0.46 4reqA1 ALA 142 H -0.02 0.78 0.30 -0.55 8.40 8.91 4reqA1 ALA 142 HA 0.06 -0.04 0.64 -0.75 4.34 4.25 4reqA1 ALA 142 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 4reqA1 ILE 143 H 0.10 0.22 0.21 -0.55 8.25 8.23 4reqA1 ILE 143 HA 0.07 0.15 1.02 -0.75 4.18 4.67 4reqA1 ILE 143 HB 0.14 0.01 0.06 -0.04 1.89 2.06 4reqA1 ILE 143 HG12 0.34 0.04 -0.29 -0.04 1.49 1.53 4reqA1 ILE 143 HG13 0.49 0.09 -0.15 -0.04 1.21 1.60 4reqA1 ILE 143 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.86 4reqA1 ILE 143 HD13 0.08 0.04 -0.27 -0.04 0.88 0.69 4reqA1 ASP 144 H 0.04 0.01 0.22 -0.55 8.40 8.13 4reqA1 ASP 144 HA 0.01 0.26 1.16 -0.75 4.63 5.31 4reqA1 ASP 144 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 4reqA1 ASP 144 HB3 0.00 -0.05 0.11 -0.04 2.70 2.72 4reqA1 SER 145 H 0.03 0.03 0.27 -0.55 8.46 8.25 4reqA1 SER 145 HA -0.03 0.30 0.61 -0.75 4.49 4.62 4reqA1 SER 145 HB2 -0.14 0.25 0.06 -0.04 3.95 4.08 4reqA1 SER 145 HB3 -0.08 0.01 -0.38 -0.04 3.93 3.44 4reqA1 ILE 146 H -0.05 0.39 0.15 -0.55 8.25 8.19 4reqA1 ILE 146 HA 0.05 0.07 0.36 -0.75 4.18 3.91 4reqA1 ILE 146 HB -0.00 0.17 0.15 -0.04 1.89 2.17 4reqA1 ILE 146 HG12 0.04 0.14 -0.02 -0.04 1.49 1.61 4reqA1 ILE 146 HG13 0.10 -0.04 -0.15 -0.04 1.21 1.07 4reqA1 ILE 146 HG23 -0.03 0.02 0.03 -0.04 0.93 0.91 4reqA1 ILE 146 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 4reqA1 TYR 147 H 0.13 0.08 -0.20 -0.55 8.29 7.74 4reqA1 TYR 147 HA 0.01 0.16 0.43 -0.75 4.56 4.40 4reqA1 TYR 147 HB2 0.01 -0.16 0.05 -0.04 3.06 2.92 4reqA1 TYR 147 HB3 0.00 0.03 -0.02 -0.04 2.98 2.95 4reqA1 TYR 147 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.07 4reqA1 TYR 147 HE2 -0.00 0.04 0.01 -0.04 6.85 6.86 4reqA1 ASP 148 H 0.13 0.06 -0.08 -0.55 8.40 7.96 4reqA1 ASP 148 HA 0.05 0.04 0.50 -0.75 4.63 4.46 4reqA1 ASP 148 HB2 0.08 -0.00 0.29 -0.04 2.71 3.03 4reqA1 ASP 148 HB3 0.05 0.12 0.19 -0.04 2.70 3.02 4reqA1 MET 149 H 0.11 0.32 -0.03 -0.55 8.47 8.33 4reqA1 MET 149 HA 0.20 -0.00 0.26 -0.75 4.52 4.23 4reqA1 MET 149 HB2 0.12 0.01 0.04 -0.04 2.15 2.28 4reqA1 MET 149 HB3 0.20 0.16 -0.12 -0.04 2.03 2.23 4reqA1 MET 149 HG2 0.17 -0.16 -0.06 -0.04 2.63 2.53 4reqA1 MET 149 HG3 0.16 0.02 -0.16 -0.04 2.56 2.54 4reqA1 MET 149 HE3 0.55 0.03 -0.21 -0.04 2.10 2.43 4reqA1 ARG 150 H 0.11 0.57 -0.15 -0.55 8.46 8.44 4reqA1 ARG 150 HA 0.10 0.08 0.36 -0.75 4.34 4.13 4reqA1 ARG 150 HB2 0.08 0.13 0.15 -0.04 1.90 2.23 4reqA1 ARG 150 HB3 0.07 0.01 0.13 -0.04 1.80 1.97 4reqA1 ARG 150 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 4reqA1 ARG 150 HG3 0.04 0.04 0.01 -0.04 1.67 1.72 4reqA1 ARG 150 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 4reqA1 ARG 150 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 4reqA1 GLU 151 H 0.04 0.34 -0.17 -0.55 8.60 8.26 4reqA1 GLU 151 HA -0.01 0.08 0.45 -0.75 4.29 4.05 4reqA1 GLU 151 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 4reqA1 GLU 151 HB3 -0.06 -0.11 -0.05 -0.04 1.99 1.73 4reqA1 GLU 151 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.29 4reqA1 GLU 151 HG3 -0.02 0.10 0.07 -0.04 2.34 2.45 4reqA1 LEU 152 H -0.02 0.44 -0.15 -0.55 8.37 8.10 4reqA1 LEU 152 HA -0.26 0.00 0.40 -0.75 4.35 3.74 4reqA1 LEU 152 HB2 -0.11 -0.12 0.03 -0.04 1.64 1.39 4reqA1 LEU 152 HB3 -0.26 0.16 0.05 -0.04 1.64 1.55 4reqA1 LEU 152 HG -0.77 0.10 -0.18 -0.04 1.64 0.75 4reqA1 LEU 152 HD13 -0.31 -0.03 0.00 -0.04 0.93 0.55 4reqA1 LEU 152 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.69 4reqA1 PHE 153 H 0.10 0.35 -0.20 -0.55 8.34 8.04 4reqA1 PHE 153 HA 0.11 0.16 0.69 -0.75 4.62 4.83 4reqA1 PHE 153 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 4reqA1 PHE 153 HB3 0.06 0.08 0.12 -0.04 3.06 3.28 4reqA1 PHE 153 HD2 0.16 0.11 -0.06 -0.04 7.28 7.45 4reqA1 PHE 153 HE2 0.24 -0.06 -0.14 -0.04 7.38 7.39 4reqA1 PHE 153 HZ 0.20 -0.06 -0.16 -0.04 7.32 7.27 4reqA1 ALA 154 H 0.02 0.18 -0.51 -0.55 8.40 7.55 4reqA1 ALA 154 HA 0.06 0.00 0.40 -0.75 4.34 4.04 4reqA1 ALA 154 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 4reqA1 GLY 155 H 0.05 0.12 0.19 -0.55 8.43 8.24 4reqA1 GLY 155 HA2 0.03 -0.03 0.30 -0.51 4.01 3.81 4reqA1 GLY 155 HA3 0.03 0.08 0.51 -0.51 4.01 4.12 4reqA1 ILE 156 H 0.11 0.48 -0.17 -0.55 8.25 8.12 4reqA1 ILE 156 HA 0.09 0.18 0.77 -0.75 4.18 4.47 4reqA1 ILE 156 HB 0.28 0.03 0.05 -0.04 1.89 2.22 4reqA1 ILE 156 HG12 0.13 0.00 -0.15 -0.04 1.49 1.43 4reqA1 ILE 156 HG13 0.11 0.04 -0.54 -0.04 1.21 0.78 4reqA1 ILE 156 HG23 0.19 -0.01 -0.21 -0.04 0.93 0.86 4reqA1 ILE 156 HD13 0.20 -0.02 -0.09 -0.04 0.88 0.93 4reqA1 PRO 157 HA 0.03 0.05 0.41 -0.51 4.44 4.42 4reqA1 PRO 157 HB2 0.03 -0.07 0.12 -0.04 2.28 2.32 4reqA1 PRO 157 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 4reqA1 PRO 157 HG2 0.03 0.06 0.05 -0.04 2.03 2.12 4reqA1 PRO 157 HG3 0.03 0.03 0.02 -0.04 2.03 2.06 4reqA1 PRO 157 HD2 0.05 0.13 0.12 -0.04 3.68 3.94 4reqA1 PRO 157 HD3 0.05 0.23 -0.21 -0.04 3.65 3.68 4reqA1 LEU 158 H -0.00 0.18 0.24 -0.55 8.37 8.24 4reqA1 LEU 158 HA 0.04 0.11 0.40 -0.75 4.35 4.15 4reqA1 LEU 158 HB2 -0.13 -0.02 0.08 -0.04 1.64 1.53 4reqA1 LEU 158 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 4reqA1 LEU 158 HG -0.07 0.12 0.12 -0.04 1.64 1.76 4reqA1 LEU 158 HD13 -0.69 -0.02 -0.10 -0.04 0.93 0.08 4reqA1 LEU 158 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 4reqA1 ASP 159 H 0.01 0.02 -0.26 -0.55 8.40 7.63 4reqA1 ASP 159 HA 0.04 0.29 0.54 -0.75 4.63 4.75 4reqA1 ASP 159 HB2 0.02 0.03 0.06 -0.04 2.71 2.79 4reqA1 ASP 159 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 4reqA1 GLN 160 H 0.03 0.20 -0.16 -0.55 8.47 8.00 4reqA1 GLN 160 HA 0.02 0.17 0.87 -0.75 4.36 4.67 4reqA1 GLN 160 HB2 0.03 0.03 0.07 -0.04 2.15 2.23 4reqA1 GLN 160 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 4reqA1 GLN 160 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 4reqA1 GLN 160 HG3 0.02 -0.08 -0.24 -0.04 2.39 2.04 4reqA1 GLN 160 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 4reqA1 GLN 160 HE22 0.01 0.01 -0.04 -0.04 7.69 7.64 4reqA1 MET 161 H 0.05 0.19 -0.01 -0.55 8.47 8.16 4reqA1 MET 161 HA 0.03 0.17 0.79 -0.75 4.52 4.75 4reqA1 MET 161 HB2 0.07 -0.01 -0.09 -0.04 2.15 2.07 4reqA1 MET 161 HB3 0.09 -0.02 -0.13 -0.04 2.03 1.94 4reqA1 MET 161 HG2 0.11 -0.07 -0.15 -0.04 2.63 2.48 4reqA1 MET 161 HG3 0.08 0.00 -0.34 -0.04 2.56 2.27 4reqA1 MET 161 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 4reqA1 SER 162 H 0.01 0.17 0.18 -0.55 8.46 8.27 4reqA1 SER 162 HA -0.00 0.36 0.66 -0.75 4.49 4.76 4reqA1 SER 162 HB2 -0.03 0.06 -0.03 -0.04 3.95 3.91 4reqA1 SER 162 HB3 -0.04 -0.09 0.12 -0.04 3.93 3.88 4reqA1 VAL 163 H -0.05 0.60 0.31 -0.55 8.24 8.55 4reqA1 VAL 163 HA -0.03 0.13 1.04 -0.75 4.13 4.51 4reqA1 VAL 163 HB -0.00 0.05 0.03 -0.04 2.12 2.15 4reqA1 VAL 163 HG13 0.10 -0.05 -0.30 -0.04 0.97 0.68 4reqA1 VAL 163 HG23 0.14 0.01 -0.26 -0.04 0.95 0.80 4reqA1 SER 164 H -0.10 0.62 0.15 -0.55 8.46 8.59 4reqA1 SER 164 HA -0.29 0.17 0.99 -0.75 4.49 4.61 4reqA1 SER 164 HB2 -0.28 0.04 -0.07 -0.04 3.95 3.60 4reqA1 SER 164 HB3 -0.20 0.09 0.10 -0.04 3.93 3.87 4reqA1 MET 165 H -0.04 0.65 0.23 -0.55 8.47 8.77 4reqA1 MET 165 HA 0.21 0.07 0.94 -0.75 4.52 4.99 4reqA1 MET 165 HB2 0.17 0.12 0.07 -0.04 2.15 2.48 4reqA1 MET 165 HB3 0.32 -0.10 -0.11 -0.04 2.03 2.09 4reqA1 MET 165 HG2 0.48 -0.06 -0.09 -0.04 2.63 2.92 4reqA1 MET 165 HG3 0.14 0.10 -0.42 -0.04 2.56 2.35 4reqA1 MET 165 HE3 -0.06 0.02 -0.16 -0.04 2.10 1.87 4reqA1 THR 166 H 0.36 0.57 0.11 -0.55 8.28 8.77 4reqA1 THR 166 HA 0.12 0.05 0.72 -0.75 4.39 4.53 4reqA1 THR 166 HB 0.51 0.02 0.21 -0.04 4.32 5.02 4reqA1 THR 166 HG23 0.19 -0.02 -0.12 -0.04 1.22 1.24 4reqA1 MET 167 H 0.08 0.30 0.11 -0.55 8.47 8.41 4reqA1 MET 167 HA 0.05 0.10 0.66 -0.75 4.52 4.58 4reqA1 MET 167 HB2 -0.45 0.07 -0.33 -0.04 2.15 1.40 4reqA1 MET 167 HB3 -0.11 0.05 -0.08 -0.04 2.03 1.84 4reqA1 MET 167 HG2 -0.35 0.08 -0.29 -0.04 2.63 2.03 4reqA1 MET 167 HG3 -0.14 -0.06 -0.55 -0.04 2.56 1.77 4reqA1 MET 167 HE3 -0.91 0.02 -0.19 -0.04 2.10 0.98 4reqA1 ASN 168 H 0.08 0.09 0.07 -0.55 8.53 8.22 4reqA1 ASN 168 HA -0.03 0.15 0.69 -0.75 4.76 4.82 4reqA1 ASN 168 HB2 -0.05 0.03 -0.05 -0.04 2.88 2.77 4reqA1 ASN 168 HB3 -0.06 0.01 -0.23 -0.04 2.79 2.46 4reqA1 ASN 168 HD21 0.01 0.05 -0.27 -0.04 7.03 6.77 4reqA1 ASN 168 HD22 0.04 0.01 -0.26 -0.04 7.74 7.49 4reqA1 GLY 169 H 0.01 0.06 0.14 -0.55 8.43 8.09 4reqA1 GLY 169 HA2 -0.09 -0.05 0.50 -0.51 4.01 3.86 4reqA1 GLY 169 HA3 -0.10 0.42 0.43 -0.51 4.01 4.26 4reqA1 ALA 170 H -0.08 0.34 0.12 -0.55 8.40 8.24 4reqA1 ALA 170 HA -0.03 0.17 0.57 -0.75 4.34 4.30 4reqA1 ALA 170 HB3 -0.12 -0.00 0.12 -0.04 1.41 1.37 4reqA1 VAL 171 H -0.03 0.49 -0.78 -0.55 8.24 7.36 4reqA1 VAL 171 HA -0.08 -0.05 0.24 -0.75 4.13 3.48 4reqA1 VAL 171 HB -0.04 -0.08 -0.31 -0.04 2.12 1.65 4reqA1 VAL 171 HG13 -0.03 0.06 -0.06 -0.04 0.97 0.91 4reqA1 VAL 171 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 4reqA1 LEU 172 H -0.01 0.16 -0.20 -0.55 8.37 7.78 4reqA1 LEU 172 HA -0.07 0.07 0.37 -0.75 4.35 3.95 4reqA1 LEU 172 HB2 0.00 0.03 0.04 -0.04 1.64 1.67 4reqA1 LEU 172 HB3 -0.04 0.06 -0.06 -0.04 1.64 1.55 4reqA1 LEU 172 HG -0.03 -0.03 -0.04 -0.04 1.64 1.50 4reqA1 LEU 172 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.85 4reqA1 LEU 172 HD23 -0.08 0.02 -0.18 -0.04 0.89 0.60 4reqA1 PRO 173 HA -0.05 0.07 0.20 -0.51 4.44 4.15 4reqA1 PRO 173 HB2 -0.05 -0.05 -0.17 -0.04 2.28 1.98 4reqA1 PRO 173 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 4reqA1 PRO 173 HG2 -0.07 0.16 -0.02 -0.04 2.03 2.06 4reqA1 PRO 173 HG3 -0.03 0.08 -0.00 -0.04 2.03 2.04 4reqA1 PRO 173 HD2 -0.02 -0.05 -0.26 -0.04 3.68 3.32 4reqA1 PRO 173 HD3 -0.01 0.16 -0.03 -0.04 3.65 3.73 4reqA1 ILE 174 H -0.10 0.46 -0.32 -0.55 8.25 7.74 4reqA1 ILE 174 HA -0.07 -0.03 0.42 -0.75 4.18 3.75 4reqA1 ILE 174 HB -0.22 0.11 0.02 -0.04 1.89 1.76 4reqA1 ILE 174 HG12 -0.23 0.07 -0.08 -0.04 1.49 1.21 4reqA1 ILE 174 HG13 -0.61 -0.05 -0.13 -0.04 1.21 0.37 4reqA1 ILE 174 HG23 -0.35 -0.01 -0.22 -0.04 0.93 0.31 4reqA1 ILE 174 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.52 4reqA1 LEU 175 H -0.07 0.67 -0.04 -0.55 8.37 8.38 4reqA1 LEU 175 HA -0.03 0.01 0.27 -0.75 4.35 3.84 4reqA1 LEU 175 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.57 4reqA1 LEU 175 HB3 -0.10 0.10 0.08 -0.04 1.64 1.68 4reqA1 LEU 175 HG -0.23 -0.02 -0.24 -0.04 1.64 1.11 4reqA1 LEU 175 HD13 -0.44 -0.01 -0.05 -0.04 0.93 0.39 4reqA1 LEU 175 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 4reqA1 ALA 176 H -0.08 0.60 -0.19 -0.55 8.40 8.18 4reqA1 ALA 176 HA -0.13 0.04 0.32 -0.75 4.34 3.81 4reqA1 ALA 176 HB3 -0.08 0.05 -0.19 -0.04 1.41 1.15 4reqA1 LEU 177 H -0.02 0.52 -0.26 -0.55 8.37 8.07 4reqA1 LEU 177 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 4reqA1 LEU 177 HB2 0.04 0.20 0.11 -0.04 1.64 1.95 4reqA1 LEU 177 HB3 0.06 -0.14 -0.06 -0.04 1.64 1.46 4reqA1 LEU 177 HG -0.02 0.12 -0.00 -0.04 1.64 1.69 4reqA1 LEU 177 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 4reqA1 LEU 177 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 4reqA1 TYR 178 H 0.12 0.43 -0.35 -0.55 8.29 7.94 4reqA1 TYR 178 HA -0.02 -0.01 0.38 -0.75 4.56 4.15 4reqA1 TYR 178 HB2 0.02 -0.05 -0.01 -0.04 3.06 2.98 4reqA1 TYR 178 HB3 -0.17 0.19 0.07 -0.04 2.98 3.03 4reqA1 TYR 178 HD2 -0.31 -0.02 -0.17 -0.04 7.15 6.61 4reqA1 TYR 178 HE2 -0.69 0.03 -0.14 -0.04 6.85 6.02 4reqA1 VAL 179 H -0.04 0.48 -0.11 -0.55 8.24 8.02 4reqA1 VAL 179 HA -0.18 0.04 0.35 -0.75 4.13 3.59 4reqA1 VAL 179 HB -0.11 0.09 0.17 -0.04 2.12 2.23 4reqA1 VAL 179 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 4reqA1 VAL 179 HG23 -0.17 0.03 -0.02 -0.04 0.95 0.74 4reqA1 VAL 180 H -0.07 0.59 -0.11 -0.55 8.24 8.10 4reqA1 VAL 180 HA -0.05 0.01 0.42 -0.75 4.13 3.76 4reqA1 VAL 180 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 4reqA1 VAL 180 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 4reqA1 VAL 180 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.88 4reqA1 THR 181 H -0.07 0.70 -0.14 -0.55 8.28 8.22 4reqA1 THR 181 HA -0.03 -0.09 0.26 -0.75 4.39 3.78 4reqA1 THR 181 HB -0.25 0.17 0.11 -0.04 4.32 4.30 4reqA1 THR 181 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.04 4reqA1 ALA 182 H -0.33 0.69 -0.18 -0.55 8.40 8.04 4reqA1 ALA 182 HA -0.20 -0.09 0.40 -0.75 4.34 3.70 4reqA1 ALA 182 HB3 -0.26 0.01 -0.00 -0.04 1.41 1.12 4reqA1 GLU 183 H -0.10 0.58 -0.02 -0.55 8.60 8.52 4reqA1 GLU 183 HA -0.04 0.00 0.32 -0.75 4.29 3.82 4reqA1 GLU 183 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 4reqA1 GLU 183 HB3 -0.04 0.16 0.24 -0.04 1.99 2.31 4reqA1 GLU 183 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 4reqA1 GLU 183 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 4reqA1 GLU 184 H -0.03 0.44 -0.11 -0.55 8.60 8.35 4reqA1 GLU 184 HA -0.01 -0.05 0.33 -0.75 4.29 3.80 4reqA1 GLU 184 HB2 -0.01 0.18 0.12 -0.04 2.09 2.34 4reqA1 GLU 184 HB3 0.00 -0.08 0.06 -0.04 1.99 1.92 4reqA1 GLU 184 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 4reqA1 GLU 184 HG3 -0.01 0.17 0.02 -0.04 2.34 2.49 4reqA1 GLN 185 H -0.03 0.64 -0.12 -0.55 8.47 8.40 4reqA1 GLN 185 HA -0.01 -0.01 0.56 -0.75 4.36 4.15 4reqA1 GLN 185 HB2 -0.04 0.12 0.13 -0.04 2.15 2.32 4reqA1 GLN 185 HB3 -0.01 -0.13 0.17 -0.04 2.02 2.01 4reqA1 GLN 185 HG2 0.00 -0.08 0.02 -0.04 2.40 2.30 4reqA1 GLN 185 HG3 -0.03 0.32 0.10 -0.04 2.39 2.74 4reqA1 GLN 185 HE21 0.08 0.38 0.05 -0.04 6.97 7.44 4reqA1 GLN 185 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.63 4reqA1 GLY 186 H -0.02 0.62 -0.17 -0.55 8.43 8.31 4reqA1 GLY 186 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 4reqA1 GLY 186 HA3 -0.01 -0.02 0.47 -0.51 4.01 3.95 4reqA1 VAL 187 H -0.03 0.38 -0.21 -0.55 8.24 7.84 4reqA1 VAL 187 HA -0.01 0.12 0.83 -0.75 4.13 4.32 4reqA1 VAL 187 HB -0.06 -0.03 -0.12 -0.04 2.12 1.88 4reqA1 VAL 187 HG13 -0.01 0.03 -0.34 -0.04 0.97 0.61 4reqA1 VAL 187 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.66 4reqA1 LYS 188 H -0.00 0.14 0.09 -0.55 8.42 8.09 4reqA1 LYS 188 HA -0.01 0.15 0.53 -0.75 4.32 4.24 4reqA1 LYS 188 HB2 0.00 -0.07 0.03 -0.04 1.87 1.79 4reqA1 LYS 188 HB3 -0.00 0.03 0.10 -0.04 1.79 1.87 4reqA1 LYS 188 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.39 4reqA1 LYS 188 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 4reqA1 LYS 188 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 4reqA1 LYS 188 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 4reqA1 LYS 188 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 4reqA1 LYS 188 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 4reqA1 PRO 189 HA -0.01 0.06 0.34 -0.51 4.44 4.31 4reqA1 PRO 189 HB2 -0.00 0.28 0.02 -0.04 2.28 2.54 4reqA1 PRO 189 HB3 0.05 -0.03 0.05 -0.04 2.02 2.05 4reqA1 PRO 189 HG2 0.02 0.04 0.08 -0.04 2.03 2.14 4reqA1 PRO 189 HG3 0.04 0.01 0.07 -0.04 2.03 2.10 4reqA1 PRO 189 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 4reqA1 PRO 189 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 4reqA1 GLU 190 H 0.01 0.04 -0.12 -0.55 8.60 7.97 4reqA1 GLU 190 HA 0.04 0.14 0.53 -0.75 4.29 4.24 4reqA1 GLU 190 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 4reqA1 GLU 190 HB3 0.00 0.11 0.10 -0.04 1.99 2.17 4reqA1 GLU 190 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 4reqA1 GLU 190 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 4reqA1 GLN 191 H 0.03 0.28 -0.34 -0.55 8.47 7.90 4reqA1 GLN 191 HA 0.05 0.12 0.58 -0.75 4.36 4.36 4reqA1 GLN 191 HB2 0.03 0.09 -0.05 -0.04 2.15 2.17 4reqA1 GLN 191 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 4reqA1 GLN 191 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 4reqA1 GLN 191 HG3 0.02 -0.11 -0.03 -0.04 2.39 2.22 4reqA1 GLN 191 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 4reqA1 GLN 191 HE22 0.01 0.04 0.02 -0.04 7.69 7.73 4reqA1 LEU 192 H 0.11 0.29 -0.37 -0.55 8.37 7.85 4reqA1 LEU 192 HA 0.20 0.18 0.64 -0.75 4.35 4.62 4reqA1 LEU 192 HB2 0.13 0.14 0.10 -0.04 1.64 1.97 4reqA1 LEU 192 HB3 0.36 -0.05 -0.14 -0.04 1.64 1.78 4reqA1 LEU 192 HG 0.03 0.07 -0.19 -0.04 1.64 1.51 4reqA1 LEU 192 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 4reqA1 LEU 192 HD23 0.04 0.01 -0.20 -0.04 0.89 0.71 4reqA1 ALA 193 H 0.20 0.35 0.17 -0.55 8.40 8.58 4reqA1 ALA 193 HA 0.12 0.25 0.64 -0.75 4.34 4.60 4reqA1 ALA 193 HB3 0.03 0.01 -0.02 -0.04 1.41 1.40 4reqA1 GLY 194 H -0.30 0.49 0.24 -0.55 8.43 8.31 4reqA1 GLY 194 HA2 -0.46 -0.08 0.16 -0.51 4.01 3.11 4reqA1 GLY 194 HA3 -0.96 0.17 0.67 -0.51 4.01 3.38 4reqA1 THR 195 H -0.92 0.57 0.34 -0.55 8.28 7.73 4reqA1 THR 195 HA -0.99 0.38 0.84 -0.75 4.39 3.87 4reqA1 THR 195 HB -0.37 -0.20 -0.00 -0.04 4.32 3.71 4reqA1 THR 195 HG23 -0.23 -0.02 -0.38 -0.04 1.22 0.56 4reqA1 ILE 196 H -0.09 0.62 0.10 -0.55 8.25 8.33 4reqA1 ILE 196 HA 0.12 0.10 0.93 -0.75 4.18 4.57 4reqA1 ILE 196 HB 0.57 0.03 -0.08 -0.04 1.89 2.38 4reqA1 ILE 196 HG12 0.08 -0.01 -0.03 -0.04 1.49 1.48 4reqA1 ILE 196 HG13 0.06 -0.07 -0.03 -0.04 1.21 1.13 4reqA1 ILE 196 HG23 0.32 0.06 -0.07 -0.04 0.93 1.19 4reqA1 ILE 196 HD13 0.08 -0.00 0.03 -0.04 0.88 0.95 4reqA1 GLN 197 H 0.03 0.36 0.30 -0.55 8.47 8.62 4reqA1 GLN 197 HA -0.05 0.06 0.34 -0.75 4.36 3.95 4reqA1 GLN 197 HB2 0.01 0.04 0.09 -0.04 2.15 2.24 4reqA1 GLN 197 HB3 0.03 -0.10 0.05 -0.04 2.02 1.96 4reqA1 GLN 197 HG2 -0.00 -0.10 -0.14 -0.04 2.40 2.11 4reqA1 GLN 197 HG3 0.04 0.12 0.02 -0.04 2.39 2.54 4reqA1 GLN 197 HE21 0.31 -0.04 -0.11 -0.04 6.97 7.09 4reqA1 GLN 197 HE22 0.10 0.08 -0.11 -0.04 7.69 7.72 4reqA1 ASN 198 H -0.01 0.47 0.18 -0.55 8.53 8.62 4reqA1 ASN 198 HA -0.06 -0.06 0.36 -0.75 4.76 4.24 4reqA1 ASN 198 HB2 -0.01 -0.04 -0.28 -0.04 2.88 2.51 4reqA1 ASN 198 HB3 -0.08 0.22 -0.02 -0.04 2.79 2.87 4reqA1 ASN 198 HD21 -0.23 -0.07 0.15 -0.04 7.03 6.85 4reqA1 ASN 198 HD22 -0.06 0.55 0.18 -0.04 7.74 8.37 4reqA1 ASP 199 H -0.06 0.08 -0.25 -0.55 8.40 7.62 4reqA1 ASP 199 HA -0.15 0.18 0.85 -0.75 4.63 4.76 4reqA1 ASP 199 HB2 -0.09 0.28 -0.04 -0.04 2.71 2.82 4reqA1 ASP 199 HB3 -0.03 -0.07 0.16 -0.04 2.70 2.73 4reqA1 ILE 200 H 0.10 0.35 0.02 -0.55 8.25 8.17 4reqA1 ILE 200 HA -0.08 0.07 0.55 -0.75 4.18 3.96 4reqA1 ILE 200 HB 0.00 0.14 -0.03 -0.04 1.89 1.97 4reqA1 ILE 200 HG12 -0.03 0.11 -0.03 -0.04 1.49 1.50 4reqA1 ILE 200 HG13 -0.43 -0.14 0.05 -0.04 1.21 0.65 4reqA1 ILE 200 HG23 0.19 0.01 -0.15 -0.04 0.93 0.93 4reqA1 ILE 200 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.62 4reqA1 LEU 201 H 0.25 0.19 -0.03 -0.55 8.37 8.23 4reqA1 LEU 201 HA 0.21 0.12 0.31 -0.75 4.35 4.24 4reqA1 LEU 201 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 4reqA1 LEU 201 HB3 -0.01 0.05 0.00 -0.04 1.64 1.64 4reqA1 LEU 201 HG -0.04 -0.01 0.08 -0.04 1.64 1.63 4reqA1 LEU 201 HD13 -0.39 0.01 0.05 -0.04 0.93 0.57 4reqA1 LEU 201 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 4reqA1 LYS 202 H 0.06 0.16 -0.28 -0.55 8.42 7.81 4reqA1 LYS 202 HA 0.03 0.09 0.43 -0.75 4.32 4.11 4reqA1 LYS 202 HB2 0.03 -0.06 0.02 -0.04 1.87 1.81 4reqA1 LYS 202 HB3 0.05 0.11 0.04 -0.04 1.79 1.95 4reqA1 LYS 202 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 4reqA1 LYS 202 HG3 -0.03 0.10 -0.05 -0.04 1.46 1.44 4reqA1 LYS 202 HD2 -0.22 -0.06 -0.45 -0.04 1.69 0.91 4reqA1 LYS 202 HD3 -0.30 -0.10 -0.15 -0.04 1.68 1.09 4reqA1 LYS 202 HE2 -0.92 -0.03 -0.11 -0.04 2.99 1.88 4reqA1 LYS 202 HE3 -0.18 0.02 -0.04 -0.04 2.99 2.75 4reqA1 GLU 203 H -0.08 0.30 -0.39 -0.55 8.60 7.88 4reqA1 GLU 203 HA -0.10 -0.11 0.47 -0.75 4.29 3.79 4reqA1 GLU 203 HB2 -0.36 0.25 0.12 -0.04 2.09 2.05 4reqA1 GLU 203 HB3 -0.16 -0.18 -0.09 -0.04 1.99 1.52 4reqA1 GLU 203 HG2 -0.13 0.19 0.05 -0.04 2.34 2.41 4reqA1 GLU 203 HG3 -0.15 0.02 -0.17 -0.04 2.34 2.00 4reqA1 PHE 204 H -0.22 0.39 -0.07 -0.55 8.34 7.89 4reqA1 PHE 204 HA -0.01 0.05 0.31 -0.75 4.62 4.22 4reqA1 PHE 204 HB2 -0.11 0.04 0.09 -0.04 3.15 3.13 4reqA1 PHE 204 HB3 -0.16 0.08 -0.05 -0.04 3.06 2.89 4reqA1 PHE 204 HD2 -0.48 0.00 -0.07 -0.04 7.28 6.69 4reqA1 PHE 204 HE2 -0.69 0.01 -0.13 -0.04 7.38 6.53 4reqA1 PHE 204 HZ -0.29 0.24 -0.21 -0.04 7.32 7.02 4reqA1 MET 205 H 0.10 0.41 -0.09 -0.55 8.47 8.35 4reqA1 MET 205 HA 0.05 0.09 0.41 -0.75 4.52 4.31 4reqA1 MET 205 HB2 0.01 0.08 0.08 -0.04 2.15 2.27 4reqA1 MET 205 HB3 0.03 -0.08 0.01 -0.04 2.03 1.95 4reqA1 MET 205 HG2 0.01 0.04 -0.14 -0.04 2.63 2.50 4reqA1 MET 205 HG3 -0.06 -0.06 -0.03 -0.04 2.56 2.37 4reqA1 MET 205 HE3 -0.09 -0.00 -0.11 -0.04 2.10 1.86 4reqA1 VAL 206 H 0.03 0.52 -0.04 -0.55 8.24 8.20 4reqA1 VAL 206 HA 0.03 0.30 0.84 -0.75 4.13 4.55 4reqA1 VAL 206 HB 0.02 -0.02 -0.12 -0.04 2.12 1.96 4reqA1 VAL 206 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 4reqA1 VAL 206 HG23 0.04 -0.07 -0.28 -0.04 0.95 0.60 4reqA1 ARG 207 H -0.03 0.39 0.28 -0.55 8.46 8.55 4reqA1 ARG 207 HA -0.06 0.20 0.78 -0.75 4.34 4.51 4reqA1 ARG 207 HB2 -0.20 -0.06 -0.07 -0.04 1.90 1.52 4reqA1 ARG 207 HB3 -0.18 -0.09 -0.04 -0.04 1.80 1.46 4reqA1 ARG 207 HG2 -0.18 0.01 -0.10 -0.04 1.67 1.36 4reqA1 ARG 207 HG3 -0.09 0.03 0.00 -0.04 1.67 1.57 4reqA1 ARG 207 HD2 -0.69 -0.05 -0.10 -0.04 3.22 2.33 4reqA1 ARG 207 HD3 -0.29 -0.03 -0.13 -0.04 3.22 2.73 4reqA1 ASN 208 H 0.01 0.56 0.05 -0.55 8.53 8.61 4reqA1 ASN 208 HA -0.10 0.04 0.26 -0.75 4.76 4.21 4reqA1 ASN 208 HB2 -0.07 0.16 -0.18 -0.04 2.88 2.76 4reqA1 ASN 208 HB3 -0.07 -0.03 0.16 -0.04 2.79 2.81 4reqA1 ASN 208 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 4reqA1 ASN 208 HD22 -0.04 0.50 -0.00 -0.04 7.74 8.15 4reqA1 THR 209 H -0.23 -0.03 -0.19 -0.55 8.28 7.27 4reqA1 THR 209 HA -0.24 0.33 0.86 -0.75 4.39 4.59 4reqA1 THR 209 HB -0.13 -0.03 0.06 -0.04 4.32 4.17 4reqA1 THR 209 HG23 -0.30 0.05 -0.13 -0.04 1.22 0.80 4reqA1 TYR 210 H -0.79 0.08 -0.18 -0.55 8.29 6.86 4reqA1 TYR 210 HA -0.29 -0.01 0.40 -0.75 4.56 3.92 4reqA1 TYR 210 HB2 -0.49 0.17 -0.08 -0.04 3.06 2.61 4reqA1 TYR 210 HB3 -0.91 -0.13 -0.07 -0.04 2.98 1.82 4reqA1 TYR 210 HD2 -0.09 -0.00 -0.49 -0.04 7.15 6.53 4reqA1 TYR 210 HE2 0.25 0.16 -0.13 -0.04 6.85 7.08 4reqA1 ILE 211 H -0.09 0.07 0.11 -0.55 8.25 7.78 4reqA1 ILE 211 HA -0.22 0.30 0.98 -0.75 4.18 4.48 4reqA1 ILE 211 HB -1.15 -0.11 0.11 -0.04 1.89 0.69 4reqA1 ILE 211 HG12 -0.35 0.10 -0.22 -0.04 1.49 0.97 4reqA1 ILE 211 HG13 -0.28 -0.14 -0.26 -0.04 1.21 0.48 4reqA1 ILE 211 HG23 -0.67 0.04 -0.17 -0.04 0.93 0.09 4reqA1 ILE 211 HD13 -0.28 0.01 -0.30 -0.04 0.88 0.27 4reqA1 TYR 212 H -0.40 -0.00 0.16 -0.55 8.29 7.50 4reqA1 TYR 212 HA 0.13 0.35 0.59 -0.75 4.56 4.88 4reqA1 TYR 212 HB2 -0.04 -0.12 -0.03 -0.04 3.06 2.83 4reqA1 TYR 212 HB3 -0.02 0.15 0.04 -0.04 2.98 3.11 4reqA1 TYR 212 HD2 0.07 0.24 -0.01 -0.04 7.15 7.40 4reqA1 TYR 212 HE2 0.04 0.03 -0.04 -0.04 6.85 6.85 4reqA1 PRO 213 HA -0.09 0.07 0.37 -0.51 4.44 4.28 4reqA1 PRO 213 HB2 0.00 -0.10 -0.01 -0.04 2.28 2.13 4reqA1 PRO 213 HB3 0.17 0.04 0.09 -0.04 2.02 2.27 4reqA1 PRO 213 HG2 0.12 0.17 0.05 -0.04 2.03 2.33 4reqA1 PRO 213 HG3 0.20 0.06 -0.13 -0.04 2.03 2.12 4reqA1 PRO 213 HD2 0.17 0.09 0.10 -0.04 3.68 4.00 4reqA1 PRO 213 HD3 0.28 0.29 -0.16 -0.04 3.65 4.02 4reqA1 PRO 214 HA -0.12 -0.02 0.33 -0.51 4.44 4.13 4reqA1 PRO 214 HB2 -0.33 0.05 0.05 -0.04 2.28 2.01 4reqA1 PRO 214 HB3 -0.50 -0.03 0.06 -0.04 2.02 1.51 4reqA1 PRO 214 HG2 -0.65 0.10 0.08 -0.04 2.03 1.52 4reqA1 PRO 214 HG3 -1.93 0.02 0.06 -0.04 2.03 0.13 4reqA1 PRO 214 HD2 -0.38 0.16 0.19 -0.04 3.68 3.61 4reqA1 PRO 214 HD3 -1.38 0.15 0.18 -0.04 3.65 2.55 4reqA1 GLN 215 H -0.14 0.17 -0.11 -0.55 8.47 7.84 4reqA1 GLN 215 HA -0.10 0.01 0.40 -0.75 4.36 3.91 4reqA1 GLN 215 HB2 -0.09 -0.02 0.10 -0.04 2.15 2.11 4reqA1 GLN 215 HB3 -0.09 0.11 0.10 -0.04 2.02 2.10 4reqA1 GLN 215 HG2 -0.07 -0.05 0.05 -0.04 2.40 2.29 4reqA1 GLN 215 HG3 -0.06 0.03 0.02 -0.04 2.39 2.34 4reqA1 GLN 215 HE21 -0.05 0.06 -0.04 -0.04 6.97 6.89 4reqA1 GLN 215 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 4reqA1 PRO 216 HA -0.52 0.08 0.39 -0.51 4.44 3.88 4reqA1 PRO 216 HB2 -0.94 -0.02 -0.06 -0.04 2.28 1.22 4reqA1 PRO 216 HB3 -1.74 0.10 0.09 -0.04 2.02 0.42 4reqA1 PRO 216 HG2 -0.12 0.07 0.03 -0.04 2.03 1.97 4reqA1 PRO 216 HG3 -0.15 0.18 0.09 -0.04 2.03 2.10 4reqA1 PRO 216 HD2 -0.12 -0.07 -0.26 -0.04 3.68 3.19 4reqA1 PRO 216 HD3 -0.12 0.13 0.09 -0.04 3.65 3.70 4reqA1 SER 217 H -0.11 0.55 -0.30 -0.55 8.46 8.06 4reqA1 SER 217 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 4reqA1 SER 217 HB2 0.12 0.14 0.02 -0.04 3.95 4.19 4reqA1 SER 217 HB3 0.11 -0.17 -0.01 -0.04 3.93 3.82 4reqA1 MET 218 H -0.05 0.66 -0.01 -0.55 8.47 8.52 4reqA1 MET 218 HA 0.01 -0.09 0.46 -0.75 4.52 4.15 4reqA1 MET 218 HB2 -0.05 0.15 0.22 -0.04 2.15 2.42 4reqA1 MET 218 HB3 -0.01 -0.02 0.07 -0.04 2.03 2.03 4reqA1 MET 218 HG2 -0.00 0.15 0.09 -0.04 2.63 2.82 4reqA1 MET 218 HG3 -0.04 -0.04 0.01 -0.04 2.56 2.45 4reqA1 MET 218 HE3 0.05 0.02 -0.01 -0.04 2.10 2.11 4reqA1 ARG 219 H -0.13 0.64 -0.05 -0.55 8.46 8.36 4reqA1 ARG 219 HA -0.08 -0.00 0.41 -0.75 4.34 3.91 4reqA1 ARG 219 HB2 -0.09 -0.01 0.09 -0.04 1.90 1.84 4reqA1 ARG 219 HB3 -0.19 0.10 0.19 -0.04 1.80 1.86 4reqA1 ARG 219 HG2 -0.06 -0.08 -0.18 -0.04 1.67 1.31 4reqA1 ARG 219 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 4reqA1 ARG 219 HD2 -0.02 0.02 0.00 -0.04 3.22 3.19 4reqA1 ARG 219 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 4reqA1 ILE 220 H -0.16 0.61 -0.06 -0.55 8.25 8.08 4reqA1 ILE 220 HA -0.08 -0.06 0.44 -0.75 4.18 3.72 4reqA1 ILE 220 HB -0.08 0.19 0.23 -0.04 1.89 2.19 4reqA1 ILE 220 HG12 -0.04 -0.09 0.04 -0.04 1.49 1.36 4reqA1 ILE 220 HG13 -0.19 0.17 0.08 -0.04 1.21 1.23 4reqA1 ILE 220 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.74 4reqA1 ILE 220 HD13 -0.12 -0.03 -0.04 -0.04 0.88 0.65 4reqA1 ILE 221 H -0.14 0.45 -0.10 -0.55 8.25 7.91 4reqA1 ILE 221 HA -0.33 0.01 0.47 -0.75 4.18 3.57 4reqA1 ILE 221 HB -0.17 0.12 0.27 -0.04 1.89 2.08 4reqA1 ILE 221 HG12 -0.20 0.05 0.12 -0.04 1.49 1.42 4reqA1 ILE 221 HG13 -0.10 0.14 0.13 -0.04 1.21 1.33 4reqA1 ILE 221 HG23 -0.76 -0.00 0.02 -0.04 0.93 0.15 4reqA1 ILE 221 HD13 0.00 -0.06 0.04 -0.04 0.88 0.82 4reqA1 SER 222 H -0.22 0.61 -0.00 -0.55 8.46 8.30 4reqA1 SER 222 HA -0.27 -0.01 0.31 -0.75 4.49 3.76 4reqA1 SER 222 HB2 -0.04 0.11 0.03 -0.04 3.95 4.00 4reqA1 SER 222 HB3 -0.07 0.00 0.08 -0.04 3.93 3.89 4reqA1 GLU 223 H -0.11 0.46 -0.24 -0.55 8.60 8.16 4reqA1 GLU 223 HA -0.01 0.08 0.56 -0.75 4.29 4.16 4reqA1 GLU 223 HB2 -0.05 0.06 0.16 -0.04 2.09 2.22 4reqA1 GLU 223 HB3 -0.01 -0.23 0.14 -0.04 1.99 1.85 4reqA1 GLU 223 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.24 4reqA1 GLU 223 HG3 -0.05 0.34 0.04 -0.04 2.34 2.63 4reqA1 ILE 224 H -0.12 0.51 -0.08 -0.55 8.25 8.01 4reqA1 ILE 224 HA 0.03 -0.09 0.49 -0.75 4.18 3.85 4reqA1 ILE 224 HB -0.16 0.25 0.30 -0.04 1.89 2.25 4reqA1 ILE 224 HG12 -0.06 -0.08 -0.00 -0.04 1.49 1.31 4reqA1 ILE 224 HG13 -0.07 -0.05 0.02 -0.04 1.21 1.08 4reqA1 ILE 224 HG23 0.08 -0.00 -0.01 -0.04 0.93 0.96 4reqA1 ILE 224 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.59 4reqA1 PHE 225 H -0.11 0.52 -0.02 -0.55 8.34 8.18 4reqA1 PHE 225 HA 0.05 0.01 0.33 -0.75 4.62 4.26 4reqA1 PHE 225 HB2 -0.16 0.10 0.18 -0.04 3.15 3.23 4reqA1 PHE 225 HB3 -0.26 -0.01 0.01 -0.04 3.06 2.76 4reqA1 PHE 225 HD2 -0.07 -0.02 -0.07 -0.04 7.28 7.08 4reqA1 PHE 225 HE2 0.08 0.07 -0.07 -0.04 7.38 7.42 4reqA1 PHE 225 HZ -0.10 -0.11 -0.03 -0.04 7.32 7.04 4reqA1 ALA 226 H 0.07 0.55 -0.07 -0.55 8.40 8.41 4reqA1 ALA 226 HA 0.03 0.03 0.34 -0.75 4.34 3.98 4reqA1 ALA 226 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 4reqA1 TYR 227 H 0.17 0.64 -0.09 -0.55 8.29 8.46 4reqA1 TYR 227 HA 0.01 0.00 0.42 -0.75 4.56 4.24 4reqA1 TYR 227 HB2 -0.01 -0.07 0.15 -0.04 3.06 3.09 4reqA1 TYR 227 HB3 -0.01 0.03 0.16 -0.04 2.98 3.13 4reqA1 TYR 227 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 4reqA1 TYR 227 HE2 -0.05 0.02 -0.09 -0.04 6.85 6.69 4reqA1 THR 228 H 0.22 0.71 0.01 -0.55 8.28 8.68 4reqA1 THR 228 HA 0.12 -0.09 0.39 -0.75 4.39 4.06 4reqA1 THR 228 HB 0.24 0.14 0.03 -0.04 4.32 4.69 4reqA1 THR 228 HG23 0.22 -0.03 0.00 -0.04 1.22 1.37 4reqA1 SER 229 H 0.11 0.70 -0.04 -0.55 8.46 8.68 4reqA1 SER 229 HA 0.08 0.07 0.36 -0.75 4.49 4.25 4reqA1 SER 229 HB2 0.12 -0.04 0.05 -0.04 3.95 4.04 4reqA1 SER 229 HB3 0.05 -0.02 0.08 -0.04 3.93 4.00 4reqA1 ALA 230 H -0.04 0.42 -0.15 -0.55 8.40 8.09 4reqA1 ALA 230 HA -0.03 0.04 0.65 -0.75 4.34 4.24 4reqA1 ALA 230 HB3 -0.09 -0.03 0.10 -0.04 1.41 1.35 4reqA1 ASN 231 H -0.24 0.69 0.03 -0.55 8.53 8.46 4reqA1 ASN 231 HA -0.13 0.27 1.33 -0.75 4.76 5.47 4reqA1 ASN 231 HB2 -0.79 0.06 -0.05 -0.04 2.88 2.06 4reqA1 ASN 231 HB3 -0.27 -0.14 0.02 -0.04 2.79 2.35 4reqA1 ASN 231 HD21 -0.47 -0.08 -0.03 -0.04 7.03 6.42 4reqA1 ASN 231 HD22 -1.46 0.14 0.06 -0.04 7.74 6.44 4reqA1 MET 232 H -0.02 0.72 0.06 -0.55 8.47 8.69 4reqA1 MET 232 HA 0.05 0.13 0.67 -0.75 4.52 4.62 4reqA1 MET 232 HB2 0.10 -0.06 0.17 -0.04 2.15 2.31 4reqA1 MET 232 HB3 0.17 -0.03 0.14 -0.04 2.03 2.26 4reqA1 MET 232 HG2 -0.00 0.26 0.00 -0.04 2.63 2.84 4reqA1 MET 232 HG3 0.01 -0.06 -0.49 -0.04 2.56 1.99 4reqA1 MET 232 HE3 -0.78 0.01 -0.08 -0.04 2.10 1.20 4reqA1 PRO 233 HA 0.08 0.17 0.34 -0.51 4.44 4.52 4reqA1 PRO 233 HB2 0.05 -0.01 -0.02 -0.04 2.28 2.26 4reqA1 PRO 233 HB3 0.05 0.04 0.08 -0.04 2.02 2.14 4reqA1 PRO 233 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 4reqA1 PRO 233 HG3 0.03 0.01 0.00 -0.04 2.03 2.03 4reqA1 PRO 233 HD2 0.05 0.09 0.14 -0.04 3.68 3.92 4reqA1 PRO 233 HD3 0.02 0.12 -0.33 -0.04 3.65 3.42 4reqA1 LYS 234 H 0.13 0.14 -0.23 -0.55 8.42 7.91 4reqA1 LYS 234 HA 0.07 0.11 0.68 -0.75 4.32 4.43 4reqA1 LYS 234 HB2 0.14 0.21 -0.27 -0.04 1.87 1.92 4reqA1 LYS 234 HB3 0.08 -0.11 0.03 -0.04 1.79 1.74 4reqA1 LYS 234 HG2 0.05 -0.05 -0.08 -0.04 1.46 1.34 4reqA1 LYS 234 HG3 0.07 -0.06 -0.13 -0.04 1.46 1.31 4reqA1 LYS 234 HD2 0.08 0.13 -0.18 -0.04 1.69 1.69 4reqA1 LYS 234 HD3 0.07 -0.03 -0.21 -0.04 1.68 1.47 4reqA1 LYS 234 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 4reqA1 LYS 234 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 4reqA1 TRP 235 H 0.30 0.35 -0.24 -0.55 7.97 7.84 4reqA1 TRP 235 HA 0.01 0.04 0.78 -0.75 4.62 4.70 4reqA1 TRP 235 HB2 0.05 0.03 -0.01 -0.04 3.23 3.27 4reqA1 TRP 235 HB3 0.06 0.02 0.01 -0.04 3.23 3.28 4reqA1 TRP 235 HD1 0.04 -0.05 -0.45 -0.04 7.22 6.72 4reqA1 TRP 235 HE1 -0.03 -0.14 -0.20 -0.04 10.20 9.78 4reqA1 TRP 235 HE3 0.04 0.22 -0.57 -0.04 7.59 7.25 4reqA1 TRP 235 HZ2 -0.22 -0.10 -0.30 -0.04 7.44 6.78 4reqA1 TRP 235 HZ3 0.00 0.08 -0.35 -0.04 7.13 6.81 4reqA1 TRP 235 HH2 -0.78 -0.06 -0.15 -0.04 7.19 6.16 4reqA1 ASN 236 H -0.74 0.81 0.41 -0.55 8.53 8.46 4reqA1 ASN 236 HA -0.06 0.27 0.74 -0.75 4.76 4.95 4reqA1 ASN 236 HB2 -0.36 -0.18 0.27 -0.04 2.88 2.57 4reqA1 ASN 236 HB3 -0.16 0.02 0.07 -0.04 2.79 2.67 4reqA1 ASN 236 HD21 -0.14 -0.03 -0.05 -0.04 7.03 6.77 4reqA1 ASN 236 HD22 -0.32 -0.02 -0.09 -0.04 7.74 7.28 4reqA1 SER 237 H 0.09 0.43 0.21 -0.55 8.46 8.64 4reqA1 SER 237 HA 0.34 0.04 0.52 -0.75 4.49 4.63 4reqA1 SER 237 HB2 0.44 -0.12 -0.02 -0.04 3.95 4.21 4reqA1 SER 237 HB3 0.30 0.10 0.00 -0.04 3.93 4.30 4reqA1 ILE 238 H -0.01 0.36 -0.04 -0.55 8.25 8.02 4reqA1 ILE 238 HA -0.05 0.26 0.43 -0.75 4.18 4.05 4reqA1 ILE 238 HB 0.14 0.12 -0.23 -0.04 1.89 1.88 4reqA1 ILE 238 HG12 -0.30 -0.16 -0.21 -0.04 1.49 0.77 4reqA1 ILE 238 HG13 -0.23 0.21 -0.11 -0.04 1.21 1.03 4reqA1 ILE 238 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.78 4reqA1 ILE 238 HD13 -0.88 -0.06 0.06 -0.04 0.88 -0.04 4reqA1 SER 239 H -0.13 0.57 0.07 -0.55 8.46 8.43 4reqA1 SER 239 HA -0.20 0.16 0.33 -0.75 4.49 4.03 4reqA1 SER 239 HB2 -0.15 0.09 -0.27 -0.04 3.95 3.58 4reqA1 SER 239 HB3 -0.07 -0.13 0.05 -0.04 3.93 3.74 4reqA1 ILE 240 H -0.49 0.86 0.12 -0.55 8.25 8.19 4reqA1 ILE 240 HA -0.15 -0.09 0.52 -0.75 4.18 3.70 4reqA1 ILE 240 HB -1.42 0.07 0.18 -0.04 1.89 0.69 4reqA1 ILE 240 HG12 -0.12 -0.08 -0.00 -0.04 1.49 1.25 4reqA1 ILE 240 HG13 -0.41 -0.02 -0.01 -0.04 1.21 0.74 4reqA1 ILE 240 HG23 -0.06 -0.05 -0.07 -0.04 0.93 0.71 4reqA1 ILE 240 HD13 -0.53 0.03 -0.00 -0.04 0.88 0.34 4reqA1 SER 241 H -0.02 0.09 0.27 -0.55 8.46 8.26 4reqA1 SER 241 HA -0.17 0.29 1.35 -0.75 4.49 5.20 4reqA1 SER 241 HB2 0.20 -0.10 0.03 -0.04 3.95 4.04 4reqA1 SER 241 HB3 0.03 -0.18 -0.03 -0.04 3.93 3.71 4reqA1 GLY 242 H -0.22 0.79 0.44 -0.55 8.43 8.88 4reqA1 GLY 242 HA2 0.09 0.16 0.86 -0.51 4.01 4.62 4reqA1 GLY 242 HA3 0.22 0.11 0.30 -0.51 4.01 4.13 4reqA1 TYR 243 H -0.41 0.37 0.10 -0.55 8.29 7.80 4reqA1 TYR 243 HA -0.24 -0.03 0.32 -0.75 4.56 3.85 4reqA1 TYR 243 HB2 -1.25 0.13 -0.39 -0.04 3.06 1.51 4reqA1 TYR 243 HB3 -1.74 -0.00 -0.08 -0.04 2.98 1.12 4reqA1 TYR 243 HD2 -0.54 -0.01 -0.12 -0.04 7.15 6.43 4reqA1 TYR 243 HE2 0.03 0.10 -0.24 -0.04 6.85 6.70 4reqA1 HIS 244 H -0.44 0.15 -0.28 -0.55 8.41 7.28 4reqA1 HIS 244 HA -0.13 0.07 0.32 -0.75 4.63 4.14 4reqA1 HIS 244 HB2 -0.02 0.02 -0.12 -0.04 3.26 3.09 4reqA1 HIS 244 HB3 -0.01 0.09 -0.11 -0.04 3.20 3.13 4reqA1 HIS 244 HD2 0.12 0.05 -0.09 -0.04 6.97 7.01 4reqA1 HIS 244 HE1 0.21 0.09 -0.11 -0.04 7.75 7.89 4reqA1 MET 245 H 0.03 0.14 -0.34 -0.55 8.47 7.75 4reqA1 MET 245 HA 0.01 0.09 0.32 -0.75 4.52 4.19 4reqA1 MET 245 HB2 0.05 0.11 0.10 -0.04 2.15 2.37 4reqA1 MET 245 HB3 0.06 -0.02 -0.03 -0.04 2.03 2.00 4reqA1 MET 245 HG2 0.10 0.02 -0.08 -0.04 2.63 2.63 4reqA1 MET 245 HG3 0.10 -0.04 -0.00 -0.04 2.56 2.57 4reqA1 MET 245 HE3 0.12 0.05 -0.12 -0.04 2.10 2.11 4reqA1 GLN 246 H -0.13 0.48 -0.13 -0.55 8.47 8.15 4reqA1 GLN 246 HA -0.14 0.16 0.38 -0.75 4.36 4.01 4reqA1 GLN 246 HB2 -0.09 -0.04 0.05 -0.04 2.15 2.03 4reqA1 GLN 246 HB3 -0.24 0.06 0.11 -0.04 2.02 1.91 4reqA1 GLN 246 HG2 -0.14 0.00 -0.24 -0.04 2.40 1.98 4reqA1 GLN 246 HG3 -0.12 0.18 -0.01 -0.04 2.39 2.39 4reqA1 GLN 246 HE21 -0.01 0.02 -0.33 -0.04 6.97 6.62 4reqA1 GLN 246 HE22 -0.03 0.04 -0.09 -0.04 7.69 7.57 4reqA1 GLU 247 H -0.35 0.54 -0.06 -0.55 8.60 8.18 4reqA1 GLU 247 HA -0.19 -0.01 0.39 -0.75 4.29 3.72 4reqA1 GLU 247 HB2 -0.21 0.10 0.10 -0.04 2.09 2.03 4reqA1 GLU 247 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 4reqA1 GLU 247 HG2 -0.99 0.19 0.02 -0.04 2.34 1.52 4reqA1 GLU 247 HG3 -0.74 -0.01 -0.06 -0.04 2.34 1.49 4reqA1 ALA 248 H -0.13 0.37 -0.28 -0.55 8.40 7.82 4reqA1 ALA 248 HA -0.08 -0.01 0.54 -0.75 4.34 4.03 4reqA1 ALA 248 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 4reqA1 GLY 249 H -0.22 0.21 -0.35 -0.55 8.43 7.52 4reqA1 GLY 249 HA2 -0.40 0.01 0.14 -0.51 4.01 3.25 4reqA1 GLY 249 HA3 -0.22 0.14 0.80 -0.51 4.01 4.21 4reqA1 ALA 250 H -0.13 0.58 0.18 -0.55 8.40 8.49 4reqA1 ALA 250 HA -0.12 0.05 0.42 -0.75 4.34 3.93 4reqA1 ALA 250 HB3 -0.09 -0.05 -0.13 -0.04 1.41 1.10 4reqA1 THR 251 H -0.13 0.11 0.15 -0.55 8.28 7.86 4reqA1 THR 251 HA -0.11 0.14 0.48 -0.75 4.39 4.15 4reqA1 THR 251 HB -0.09 -0.14 -0.02 -0.04 4.32 4.03 4reqA1 THR 251 HG23 -0.09 0.11 -0.06 -0.04 1.22 1.14 4reqA1 ALA 252 H -0.10 0.13 0.11 -0.55 8.40 8.00 4reqA1 ALA 252 HA -0.12 0.09 0.33 -0.75 4.34 3.89 4reqA1 ALA 252 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 4reqA1 ASP 253 H -0.09 0.09 -0.13 -0.55 8.40 7.73 4reqA1 ASP 253 HA -0.06 0.12 0.45 -0.75 4.63 4.39 4reqA1 ASP 253 HB2 0.06 0.08 -0.09 -0.04 2.71 2.72 4reqA1 ASP 253 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69 4reqA1 ILE 254 H -0.16 0.13 -0.32 -0.55 8.25 7.35 4reqA1 ILE 254 HA -0.56 0.10 0.48 -0.75 4.18 3.44 4reqA1 ILE 254 HB -0.27 -0.04 0.09 -0.04 1.89 1.63 4reqA1 ILE 254 HG12 -0.38 -0.04 -0.09 -0.04 1.49 0.93 4reqA1 ILE 254 HG13 -0.33 0.06 -0.03 -0.04 1.21 0.86 4reqA1 ILE 254 HG23 -0.65 0.01 -0.13 -0.04 0.93 0.12 4reqA1 ILE 254 HD13 -0.88 0.02 -0.04 -0.04 0.88 -0.06 4reqA1 GLU 255 H -0.13 0.49 -0.14 -0.55 8.60 8.27 4reqA1 GLU 255 HA 0.04 -0.03 0.28 -0.75 4.29 3.83 4reqA1 GLU 255 HB2 -0.03 0.05 -0.07 -0.04 2.09 2.00 4reqA1 GLU 255 HB3 -0.04 0.12 0.09 -0.04 1.99 2.12 4reqA1 GLU 255 HG2 0.38 0.03 -0.26 -0.04 2.34 2.45 4reqA1 GLU 255 HG3 0.15 -0.01 0.04 -0.04 2.34 2.48 4reqA1 MET 256 H -0.06 0.55 -0.11 -0.55 8.47 8.30 4reqA1 MET 256 HA 0.18 0.02 0.32 -0.75 4.52 4.29 4reqA1 MET 256 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 4reqA1 MET 256 HB3 -0.05 0.02 -0.08 -0.04 2.03 1.88 4reqA1 MET 256 HG2 -0.53 -0.02 0.00 -0.04 2.63 2.05 4reqA1 MET 256 HG3 -0.23 0.30 0.09 -0.04 2.56 2.67 4reqA1 MET 256 HE3 -0.13 -0.01 -0.19 -0.04 2.10 1.73 4reqA1 ALA 257 H 0.04 0.41 -0.21 -0.55 8.40 8.10 4reqA1 ALA 257 HA 0.16 0.05 0.39 -0.75 4.34 4.19 4reqA1 ALA 257 HB3 0.07 0.01 0.16 -0.04 1.41 1.61 4reqA1 TYR 258 H 0.10 0.70 -0.06 -0.55 8.29 8.48 4reqA1 TYR 258 HA 0.05 -0.01 0.43 -0.75 4.56 4.28 4reqA1 TYR 258 HB2 0.05 0.14 0.09 -0.04 3.06 3.30 4reqA1 TYR 258 HB3 0.04 -0.08 -0.02 -0.04 2.98 2.88 4reqA1 TYR 258 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.94 4reqA1 TYR 258 HE2 -0.06 0.06 -0.04 -0.04 6.85 6.76 4reqA1 THR 259 H 0.29 0.57 -0.17 -0.55 8.28 8.41 4reqA1 THR 259 HA 0.16 -0.02 0.35 -0.75 4.39 4.13 4reqA1 THR 259 HB 0.47 0.12 0.08 -0.04 4.32 4.94 4reqA1 THR 259 HG23 -0.16 -0.03 -0.32 -0.04 1.22 0.68 4reqA1 LEU 260 H 0.32 0.64 -0.07 -0.55 8.37 8.72 4reqA1 LEU 260 HA 0.39 0.05 0.39 -0.75 4.35 4.43 4reqA1 LEU 260 HB2 0.30 0.05 0.08 -0.04 1.64 2.03 4reqA1 LEU 260 HB3 0.47 0.01 -0.03 -0.04 1.64 2.05 4reqA1 LEU 260 HG 0.37 0.09 0.07 -0.04 1.64 2.14 4reqA1 LEU 260 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.98 4reqA1 LEU 260 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 4reqA1 ALA 261 H 0.23 0.68 -0.10 -0.55 8.40 8.66 4reqA1 ALA 261 HA 0.16 0.03 0.45 -0.75 4.34 4.23 4reqA1 ALA 261 HB3 0.11 -0.02 0.12 -0.04 1.41 1.57 4reqA1 ASP 262 H 0.13 0.69 -0.14 -0.55 8.40 8.54 4reqA1 ASP 262 HA -0.09 -0.16 0.38 -0.75 4.63 4.01 4reqA1 ASP 262 HB2 0.11 0.25 0.20 -0.04 2.71 3.23 4reqA1 ASP 262 HB3 0.02 -0.12 0.03 -0.04 2.70 2.59 4reqA1 GLY 263 H 0.24 0.50 -0.21 -0.55 8.43 8.41 4reqA1 GLY 263 HA2 0.35 -0.04 0.39 -0.51 4.01 4.20 4reqA1 GLY 263 HA3 0.41 0.11 0.29 -0.51 4.01 4.31 4reqA1 VAL 264 H 0.38 0.49 -0.08 -0.55 8.24 8.48 4reqA1 VAL 264 HA 0.26 0.05 0.49 -0.75 4.13 4.18 4reqA1 VAL 264 HB 0.20 0.05 0.24 -0.04 2.12 2.57 4reqA1 VAL 264 HG13 0.24 -0.01 -0.03 -0.04 0.97 1.13 4reqA1 VAL 264 HG23 0.34 0.05 0.02 -0.04 0.95 1.31 4reqA1 ASP 265 H 0.04 0.42 -0.04 -0.55 8.40 8.26 4reqA1 ASP 265 HA 0.03 0.02 0.46 -0.75 4.63 4.38 4reqA1 ASP 265 HB2 -0.20 0.11 0.27 -0.04 2.71 2.85 4reqA1 ASP 265 HB3 -0.18 -0.03 0.11 -0.04 2.70 2.55 4reqA1 TYR 266 H -0.08 0.56 0.02 -0.55 8.29 8.23 4reqA1 TYR 266 HA 0.25 -0.07 0.44 -0.75 4.56 4.42 4reqA1 TYR 266 HB2 0.22 0.14 0.15 -0.04 3.06 3.52 4reqA1 TYR 266 HB3 0.52 0.01 0.06 -0.04 2.98 3.53 4reqA1 TYR 266 HD2 0.07 0.04 -0.05 -0.04 7.15 7.17 4reqA1 TYR 266 HE2 -0.01 -0.08 0.03 -0.04 6.85 6.75 4reqA1 ILE 267 H 0.20 0.53 -0.13 -0.55 8.25 8.31 4reqA1 ILE 267 HA 0.31 0.02 0.52 -0.75 4.18 4.28 4reqA1 ILE 267 HB -0.44 0.06 0.18 -0.04 1.89 1.65 4reqA1 ILE 267 HG12 -0.29 -0.03 0.03 -0.04 1.49 1.15 4reqA1 ILE 267 HG13 0.13 0.09 0.04 -0.04 1.21 1.43 4reqA1 ILE 267 HG23 -0.88 -0.01 -0.04 -0.04 0.93 -0.05 4reqA1 ILE 267 HD13 -0.32 -0.00 -0.04 -0.04 0.88 0.47 4reqA1 ARG 268 H 0.09 0.50 0.00 -0.55 8.46 8.51 4reqA1 ARG 268 HA 0.11 0.02 0.42 -0.75 4.34 4.13 4reqA1 ARG 268 HB2 0.09 0.09 0.24 -0.04 1.90 2.29 4reqA1 ARG 268 HB3 0.09 -0.05 0.07 -0.04 1.80 1.87 4reqA1 ARG 268 HG2 0.23 -0.01 0.06 -0.04 1.67 1.90 4reqA1 ARG 268 HG3 0.23 0.11 0.10 -0.04 1.67 2.07 4reqA1 ARG 268 HD2 0.10 -0.07 0.01 -0.04 3.22 3.21 4reqA1 ARG 268 HD3 0.09 -0.02 0.02 -0.04 3.22 3.27 4reqA1 ALA 269 H 0.15 0.56 -0.04 -0.55 8.40 8.53 4reqA1 ALA 269 HA 0.06 -0.02 0.38 -0.75 4.34 4.01 4reqA1 ALA 269 HB3 0.16 0.00 0.09 -0.04 1.41 1.62 4reqA1 GLY 270 H 0.22 0.49 -0.16 -0.55 8.43 8.43 4reqA1 GLY 270 HA2 -0.13 -0.01 0.44 -0.51 4.01 3.80 4reqA1 GLY 270 HA3 -0.92 0.05 0.29 -0.51 4.01 2.92 4reqA1 GLU 271 H 0.08 0.60 -0.05 -0.55 8.60 8.68 4reqA1 GLU 271 HA 0.05 0.28 0.49 -0.75 4.29 4.35 4reqA1 GLU 271 HB2 0.10 0.05 0.21 -0.04 2.09 2.40 4reqA1 GLU 271 HB3 0.09 -0.07 0.05 -0.04 1.99 2.02 4reqA1 GLU 271 HG2 0.15 0.11 0.05 -0.04 2.34 2.61 4reqA1 GLU 271 HG3 0.14 0.07 0.01 -0.04 2.34 2.52 4reqA1 SER 272 H 0.04 0.70 -0.05 -0.55 8.46 8.60 4reqA1 SER 272 HA 0.02 -0.01 0.35 -0.75 4.49 4.10 4reqA1 SER 272 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 4reqA1 SER 272 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 4reqA1 VAL 273 H -0.02 0.34 -0.41 -0.55 8.24 7.60 4reqA1 VAL 273 HA -0.01 0.07 0.79 -0.75 4.13 4.22 4reqA1 VAL 273 HB -0.02 -0.06 0.20 -0.04 2.12 2.20 4reqA1 VAL 273 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.85 4reqA1 VAL 273 HG23 -0.05 0.05 0.05 -0.04 0.95 0.96 4reqA1 GLY 274 H -0.00 0.50 -0.18 -0.55 8.43 8.20 4reqA1 GLY 274 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 4reqA1 GLY 274 HA3 0.00 0.02 0.54 -0.51 4.01 4.07 4reqA1 LEU 275 H -0.06 0.38 -0.04 -0.55 8.37 8.11 4reqA1 LEU 275 HA 0.02 0.05 0.61 -0.75 4.35 4.28 4reqA1 LEU 275 HB2 -0.32 0.09 -0.12 -0.04 1.64 1.25 4reqA1 LEU 275 HB3 0.01 0.02 -0.13 -0.04 1.64 1.50 4reqA1 LEU 275 HG -0.09 0.02 -0.10 -0.04 1.64 1.43 4reqA1 LEU 275 HD13 -0.32 -0.02 -0.18 -0.04 0.93 0.38 4reqA1 LEU 275 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 4reqA1 ASN 276 H 0.08 0.09 0.17 -0.55 8.53 8.33 4reqA1 ASN 276 HA 0.10 0.15 0.51 -0.75 4.76 4.76 4reqA1 ASN 276 HB2 0.06 0.10 0.14 -0.04 2.88 3.14 4reqA1 ASN 276 HB3 0.08 -0.10 0.08 -0.04 2.79 2.81 4reqA1 ASN 276 HD21 0.05 0.07 0.07 -0.04 7.03 7.18 4reqA1 ASN 276 HD22 0.05 0.06 0.07 -0.04 7.74 7.88 4reqA1 VAL 277 H 0.10 0.23 0.14 -0.55 8.24 8.16 4reqA1 VAL 277 HA 0.05 0.11 0.27 -0.75 4.13 3.80 4reqA1 VAL 277 HB -0.01 0.09 0.11 -0.04 2.12 2.27 4reqA1 VAL 277 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 4reqA1 VAL 277 HG23 -0.31 0.00 0.02 -0.04 0.95 0.62 4reqA1 ASP 278 H 0.03 0.10 -0.12 -0.55 8.40 7.86 4reqA1 ASP 278 HA -0.03 0.06 0.43 -0.75 4.63 4.33 4reqA1 ASP 278 HB2 0.04 0.05 0.07 -0.04 2.71 2.82 4reqA1 ASP 278 HB3 0.03 0.08 0.10 -0.04 2.70 2.87 4reqA1 GLN 279 H 0.13 0.34 -0.35 -0.55 8.47 8.04 4reqA1 GLN 279 HA 0.07 0.14 0.53 -0.75 4.36 4.34 4reqA1 GLN 279 HB2 0.17 0.05 0.01 -0.04 2.15 2.34 4reqA1 GLN 279 HB3 0.10 0.08 0.08 -0.04 2.02 2.23 4reqA1 GLN 279 HG2 0.06 0.05 0.01 -0.04 2.40 2.47 4reqA1 GLN 279 HG3 0.08 -0.14 0.01 -0.04 2.39 2.30 4reqA1 GLN 279 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 4reqA1 GLN 279 HE22 0.04 0.06 0.01 -0.04 7.69 7.75 4reqA1 PHE 280 H 0.07 0.16 -0.13 -0.55 8.34 7.89 4reqA1 PHE 280 HA -0.04 0.21 0.65 -0.75 4.62 4.68 4reqA1 PHE 280 HB2 -0.20 -0.02 0.06 -0.04 3.15 2.94 4reqA1 PHE 280 HB3 -0.05 0.04 -0.25 -0.04 3.06 2.76 4reqA1 PHE 280 HD2 -0.52 0.00 -0.11 -0.04 7.28 6.61 4reqA1 PHE 280 HE2 -0.24 0.04 -0.22 -0.04 7.38 6.91 4reqA1 PHE 280 HZ -0.12 0.11 0.14 -0.04 7.32 7.40 4reqA1 ALA 281 H -0.53 0.53 0.24 -0.55 8.40 8.10 4reqA1 ALA 281 HA -0.46 -0.02 0.39 -0.75 4.34 3.49 4reqA1 ALA 281 HB3 -0.28 0.02 0.14 -0.04 1.41 1.25 4reqA1 PRO 282 HA 0.03 0.22 0.12 -0.51 4.44 4.30 4reqA1 PRO 282 HB2 0.03 0.12 -0.14 -0.04 2.28 2.24 4reqA1 PRO 282 HB3 0.04 -0.08 -0.02 -0.04 2.02 1.91 4reqA1 PRO 282 HG2 0.02 0.17 -0.02 -0.04 2.03 2.15 4reqA1 PRO 282 HG3 0.02 -0.18 -0.02 -0.04 2.03 1.81 4reqA1 PRO 282 HD2 -0.06 0.05 -0.22 -0.04 3.68 3.41 4reqA1 PRO 282 HD3 -0.06 -0.06 0.10 -0.04 3.65 3.58 4reqA1 ARG 283 H -0.02 0.32 -0.47 -0.55 8.46 7.73 4reqA1 ARG 283 HA 0.01 0.12 0.75 -0.75 4.34 4.46 4reqA1 ARG 283 HB2 0.06 -0.02 0.05 -0.04 1.90 1.95 4reqA1 ARG 283 HB3 0.06 0.01 0.28 -0.04 1.80 2.12 4reqA1 ARG 283 HG2 0.05 -0.12 -0.35 -0.04 1.67 1.20 4reqA1 ARG 283 HG3 0.08 0.09 -0.09 -0.04 1.67 1.71 4reqA1 ARG 283 HD2 0.03 0.04 -0.52 -0.04 3.22 2.73 4reqA1 ARG 283 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 4reqA1 LEU 284 H -0.03 0.58 0.09 -0.55 8.37 8.47 4reqA1 LEU 284 HA -0.09 -0.08 0.64 -0.75 4.35 4.07 4reqA1 LEU 284 HB2 0.07 0.12 0.14 -0.04 1.64 1.94 4reqA1 LEU 284 HB3 -0.14 -0.13 0.07 -0.04 1.64 1.39 4reqA1 LEU 284 HG -0.23 0.19 0.08 -0.04 1.64 1.64 4reqA1 LEU 284 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.92 4reqA1 LEU 284 HD23 -0.29 -0.04 -0.08 -0.04 0.89 0.44 4reqA1 SER 285 H -0.22 0.29 0.30 -0.55 8.46 8.29 4reqA1 SER 285 HA -0.05 0.25 0.92 -0.75 4.49 4.86 4reqA1 SER 285 HB2 -0.07 0.00 0.11 -0.04 3.95 3.96 4reqA1 SER 285 HB3 -0.11 0.07 -0.11 -0.04 3.93 3.74 4reqA1 PHE 286 H 0.01 0.68 0.39 -0.55 8.34 8.87 4reqA1 PHE 286 HA -0.32 0.19 0.98 -0.75 4.62 4.71 4reqA1 PHE 286 HB2 -0.38 0.06 -0.13 -0.04 3.15 2.66 4reqA1 PHE 286 HB3 -0.94 -0.15 0.00 -0.04 3.06 1.93 4reqA1 PHE 286 HD2 -0.62 -0.00 -0.15 -0.04 7.28 6.47 4reqA1 PHE 286 HE2 -1.01 0.05 -0.21 -0.04 7.38 6.17 4reqA1 PHE 286 HZ -2.56 -0.01 -0.06 -0.04 7.32 4.64 4reqA1 PHE 287 H -0.39 0.37 0.14 -0.55 8.34 7.90 4reqA1 PHE 287 HA -0.16 0.37 0.91 -0.75 4.62 4.98 4reqA1 PHE 287 HB2 -0.07 0.15 -0.30 -0.04 3.15 2.89 4reqA1 PHE 287 HB3 -0.11 -0.12 -0.15 -0.04 3.06 2.64 4reqA1 PHE 287 HD2 -0.01 0.13 -0.27 -0.04 7.28 7.09 4reqA1 PHE 287 HE2 -0.26 0.00 -0.23 -0.04 7.38 6.85 4reqA1 PHE 287 HZ -0.93 0.00 -0.17 -0.04 7.32 6.17 4reqA1 TRP 288 H 0.17 0.76 0.32 -0.55 7.97 8.68 4reqA1 TRP 288 HA -0.04 -0.02 0.98 -0.75 4.62 4.79 4reqA1 TRP 288 HB2 0.01 0.06 -0.04 -0.04 3.23 3.23 4reqA1 TRP 288 HB3 -0.02 0.06 0.03 -0.04 3.23 3.25 4reqA1 TRP 288 HD1 -0.01 0.08 -0.10 -0.04 7.22 7.15 4reqA1 TRP 288 HE1 -0.13 0.14 -0.14 -0.04 10.20 10.03 4reqA1 TRP 288 HE3 -0.03 -0.16 -0.05 -0.04 7.59 7.31 4reqA1 TRP 288 HZ2 -0.36 0.10 -0.12 -0.04 7.44 7.02 4reqA1 TRP 288 HZ3 0.01 0.04 -0.23 -0.04 7.13 6.91 4reqA1 TRP 288 HH2 -0.06 0.05 -0.03 -0.04 7.19 7.11 4reqA1 GLY 289 H 0.28 0.11 0.08 -0.55 8.43 8.35 4reqA1 GLY 289 HA2 0.44 0.24 0.68 -0.51 4.01 4.86 4reqA1 GLY 289 HA3 0.06 -0.01 0.30 -0.51 4.01 3.85 4reqA1 ILE 290 H 0.19 0.46 0.15 -0.55 8.25 8.50 4reqA1 ILE 290 HA 0.02 0.19 0.97 -0.75 4.18 4.61 4reqA1 ILE 290 HB 0.06 -0.09 0.01 -0.04 1.89 1.83 4reqA1 ILE 290 HG12 0.09 -0.08 -0.40 -0.04 1.49 1.05 4reqA1 ILE 290 HG13 -0.01 0.03 -0.16 -0.04 1.21 1.03 4reqA1 ILE 290 HG23 -0.05 0.07 -0.06 -0.04 0.93 0.85 4reqA1 ILE 290 HD13 -0.00 0.08 -0.18 -0.04 0.88 0.73 4reqA1 GLY 291 H 0.02 0.15 -0.04 -0.55 8.43 8.02 4reqA1 GLY 291 HA2 0.11 0.09 0.56 -0.51 4.01 4.26 4reqA1 GLY 291 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 4reqA1 MET 292 H 0.14 0.15 0.12 -0.55 8.47 8.33 4reqA1 MET 292 HA 0.09 0.16 0.39 -0.75 4.52 4.42 4reqA1 MET 292 HB2 0.14 -0.02 0.11 -0.04 2.15 2.35 4reqA1 MET 292 HB3 0.10 0.05 0.06 -0.04 2.03 2.20 4reqA1 MET 292 HG2 0.11 -0.09 0.07 -0.04 2.63 2.67 4reqA1 MET 292 HG3 0.07 0.11 0.05 -0.04 2.56 2.75 4reqA1 MET 292 HE3 0.04 0.01 0.03 -0.04 2.10 2.14 4reqA1 ASN 293 H 0.10 0.03 -0.25 -0.55 8.53 7.86 4reqA1 ASN 293 HA 0.20 0.16 0.56 -0.75 4.76 4.92 4reqA1 ASN 293 HB2 0.18 0.06 0.07 -0.04 2.88 3.15 4reqA1 ASN 293 HB3 0.07 -0.06 0.14 -0.04 2.79 2.91 4reqA1 ASN 293 HD21 0.05 0.06 0.01 -0.04 7.03 7.11 4reqA1 ASN 293 HD22 0.09 -0.03 0.04 -0.04 7.74 7.80 4reqA1 PHE 294 H 0.19 0.44 0.15 -0.55 8.34 8.57 4reqA1 PHE 294 HA -0.16 0.09 0.23 -0.75 4.62 4.03 4reqA1 PHE 294 HB2 -0.17 0.12 0.11 -0.04 3.15 3.18 4reqA1 PHE 294 HB3 -0.38 -0.09 0.13 -0.04 3.06 2.67 4reqA1 PHE 294 HD2 -1.28 0.01 -0.11 -0.04 7.28 5.86 4reqA1 PHE 294 HE2 -0.64 -0.00 -0.17 -0.04 7.38 6.53 4reqA1 PHE 294 HZ 0.13 0.09 -0.13 -0.04 7.32 7.36 4reqA1 PHE 295 H 0.16 0.14 -0.08 -0.55 8.34 8.00 4reqA1 PHE 295 HA -0.40 0.12 0.48 -0.75 4.62 4.07 4reqA1 PHE 295 HB2 -0.07 -0.01 0.04 -0.04 3.15 3.06 4reqA1 PHE 295 HB3 -0.66 0.01 -0.05 -0.04 3.06 2.32 4reqA1 PHE 295 HD2 -0.19 -0.02 0.00 -0.04 7.28 7.04 4reqA1 PHE 295 HE2 -0.74 0.06 -0.02 -0.04 7.38 6.63 4reqA1 PHE 295 HZ -0.05 0.07 -0.02 -0.04 7.32 7.28 4reqA1 MET 296 H 0.02 0.12 -0.21 -0.55 8.47 7.85 4reqA1 MET 296 HA -0.17 0.07 0.41 -0.75 4.52 4.07 4reqA1 MET 296 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 4reqA1 MET 296 HB3 -0.05 0.10 0.07 -0.04 2.03 2.11 4reqA1 MET 296 HG2 -0.10 -0.09 -0.00 -0.04 2.63 2.40 4reqA1 MET 296 HG3 -0.14 0.01 -0.09 -0.04 2.56 2.30 4reqA1 MET 296 HE3 -0.16 -0.00 -0.02 -0.04 2.10 1.88 4reqA1 GLU 297 H -0.19 0.49 -0.24 -0.55 8.60 8.10 4reqA1 GLU 297 HA -0.21 -0.02 0.44 -0.75 4.29 3.74 4reqA1 GLU 297 HB2 -0.27 0.15 0.01 -0.04 2.09 1.94 4reqA1 GLU 297 HB3 -0.18 0.02 -0.03 -0.04 1.99 1.76 4reqA1 GLU 297 HG2 -0.09 0.07 -0.08 -0.04 2.34 2.20 4reqA1 GLU 297 HG3 -0.06 0.10 -0.14 -0.04 2.34 2.20 4reqA1 VAL 298 H -0.46 0.42 -0.10 -0.55 8.24 7.56 4reqA1 VAL 298 HA -0.30 0.14 0.36 -0.75 4.13 3.58 4reqA1 VAL 298 HB -0.52 -0.03 0.13 -0.04 2.12 1.65 4reqA1 VAL 298 HG13 -0.23 0.03 -0.24 -0.04 0.97 0.49 4reqA1 VAL 298 HG23 -0.80 0.04 -0.00 -0.04 0.95 0.14 4reqA1 ALA 299 H -0.26 0.43 -0.15 -0.55 8.40 7.87 4reqA1 ALA 299 HA -0.17 0.03 0.39 -0.75 4.34 3.85 4reqA1 ALA 299 HB3 -0.19 -0.00 -0.02 -0.04 1.41 1.16 4reqA1 LYS 300 H -0.25 0.61 -0.19 -0.55 8.42 8.04 4reqA1 LYS 300 HA -0.30 -0.08 0.32 -0.75 4.32 3.51 4reqA1 LYS 300 HB2 -0.28 -0.02 0.10 -0.04 1.87 1.63 4reqA1 LYS 300 HB3 -0.38 0.14 0.15 -0.04 1.79 1.66 4reqA1 LYS 300 HG2 -0.87 0.04 -0.18 -0.04 1.46 0.41 4reqA1 LYS 300 HG3 -0.44 -0.05 0.00 -0.04 1.46 0.93 4reqA1 LYS 300 HD2 -0.35 -0.04 0.01 -0.04 1.69 1.28 4reqA1 LYS 300 HD3 -0.26 -0.10 0.00 -0.04 1.68 1.28 4reqA1 LYS 300 HE2 -0.44 0.14 -0.01 -0.04 2.99 2.65 4reqA1 LYS 300 HE3 -0.61 -0.07 -0.04 -0.04 2.99 2.23 4reqA1 LEU 301 H -0.33 0.52 -0.12 -0.55 8.37 7.89 4reqA1 LEU 301 HA -0.47 -0.10 0.37 -0.75 4.35 3.40 4reqA1 LEU 301 HB2 -0.19 0.08 0.17 -0.04 1.64 1.65 4reqA1 LEU 301 HB3 -0.10 0.30 -0.02 -0.04 1.64 1.78 4reqA1 LEU 301 HG -0.09 -0.06 -0.06 -0.04 1.64 1.39 4reqA1 LEU 301 HD13 -0.37 -0.04 -0.08 -0.04 0.93 0.40 4reqA1 LEU 301 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 4reqA1 ARG 302 H -0.21 0.33 -0.17 -0.55 8.46 7.86 4reqA1 ARG 302 HA -0.15 0.24 0.54 -0.75 4.34 4.22 4reqA1 ARG 302 HB2 -0.19 -0.08 0.14 -0.04 1.90 1.73 4reqA1 ARG 302 HB3 -0.21 -0.05 0.06 -0.04 1.80 1.56 4reqA1 ARG 302 HG2 -0.10 0.17 0.06 -0.04 1.67 1.76 4reqA1 ARG 302 HG3 -0.14 0.23 0.13 -0.04 1.67 1.85 4reqA1 ARG 302 HD2 -0.03 -0.05 -0.15 -0.04 3.22 2.95 4reqA1 ARG 302 HD3 -0.07 -0.12 -0.12 -0.04 3.22 2.87 4reqA1 ALA 303 H -0.24 0.65 0.06 -0.55 8.40 8.32 4reqA1 ALA 303 HA -0.32 0.00 0.44 -0.75 4.34 3.70 4reqA1 ALA 303 HB3 -0.19 -0.02 0.12 -0.04 1.41 1.28 4reqA1 ALA 304 H -0.28 0.74 -0.09 -0.55 8.40 8.23 4reqA1 ALA 304 HA -0.05 -0.10 0.37 -0.75 4.34 3.81 4reqA1 ALA 304 HB3 -0.30 -0.00 0.04 -0.04 1.41 1.11 4reqA1 ARG 305 H -0.09 0.50 -0.21 -0.55 8.46 8.10 4reqA1 ARG 305 HA 0.05 -0.06 0.42 -0.75 4.34 4.00 4reqA1 ARG 305 HB2 -0.04 0.11 0.07 -0.04 1.90 2.00 4reqA1 ARG 305 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.80 4reqA1 ARG 305 HG2 -0.00 -0.06 0.11 -0.04 1.67 1.67 4reqA1 ARG 305 HG3 -0.02 0.21 0.14 -0.04 1.67 1.96 4reqA1 ARG 305 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 4reqA1 ARG 305 HD3 -0.01 -0.01 0.08 -0.04 3.22 3.23 4reqA1 MET 306 H -0.13 0.33 -0.14 -0.55 8.47 7.98 4reqA1 MET 306 HA -0.03 0.19 0.56 -0.75 4.52 4.49 4reqA1 MET 306 HB2 -0.25 0.02 0.16 -0.04 2.15 2.04 4reqA1 MET 306 HB3 -0.17 -0.09 0.06 -0.04 2.03 1.79 4reqA1 MET 306 HG2 -0.20 0.03 -0.04 -0.04 2.63 2.38 4reqA1 MET 306 HG3 -0.34 0.20 0.05 -0.04 2.56 2.43 4reqA1 MET 306 HE3 -1.42 0.01 -0.07 -0.04 2.10 0.58 4reqA1 LEU 307 H -0.02 0.66 0.00 -0.55 8.37 8.47 4reqA1 LEU 307 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 4reqA1 LEU 307 HB2 0.15 0.05 0.10 -0.04 1.64 1.90 4reqA1 LEU 307 HB3 0.34 -0.07 0.00 -0.04 1.64 1.86 4reqA1 LEU 307 HG -0.01 0.13 0.05 -0.04 1.64 1.77 4reqA1 LEU 307 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.98 4reqA1 LEU 307 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 4reqA1 TRP 308 H 0.29 0.70 -0.07 -0.55 7.97 8.34 4reqA1 TRP 308 HA 0.13 -0.09 0.34 -0.75 4.62 4.24 4reqA1 TRP 308 HB2 -0.11 -0.05 0.07 -0.04 3.23 3.10 4reqA1 TRP 308 HB3 -0.03 0.19 0.09 -0.04 3.23 3.43 4reqA1 TRP 308 HD1 -0.02 0.09 -0.60 -0.04 7.22 6.65 4reqA1 TRP 308 HE1 0.13 0.25 -0.21 -0.04 10.20 10.33 4reqA1 TRP 308 HE3 0.19 -0.06 -0.00 -0.04 7.59 7.68 4reqA1 TRP 308 HZ2 0.11 0.08 -0.04 -0.04 7.44 7.55 4reqA1 TRP 308 HZ3 0.29 -0.01 -0.05 -0.04 7.13 7.32 4reqA1 TRP 308 HH2 0.17 0.03 -0.16 -0.04 7.19 7.19 4reqA1 ALA 309 H 0.18 0.51 -0.11 -0.55 8.40 8.43 4reqA1 ALA 309 HA -0.01 0.02 0.52 -0.75 4.34 4.12 4reqA1 ALA 309 HB3 0.16 0.03 0.14 -0.04 1.41 1.69 4reqA1 LYS 310 H 0.01 0.57 -0.07 -0.55 8.42 8.37 4reqA1 LYS 310 HA -0.00 -0.03 0.42 -0.75 4.32 3.95 4reqA1 LYS 310 HB2 -0.16 0.01 0.12 -0.04 1.87 1.80 4reqA1 LYS 310 HB3 -0.09 0.11 0.19 -0.04 1.79 1.95 4reqA1 LYS 310 HG2 -0.09 -0.01 -0.16 -0.04 1.46 1.15 4reqA1 LYS 310 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 4reqA1 LYS 310 HD2 -0.54 -0.01 -0.01 -0.04 1.69 1.09 4reqA1 LYS 310 HD3 -1.57 -0.02 -0.01 -0.04 1.68 0.04 4reqA1 LYS 310 HE2 -1.02 -0.04 -0.02 -0.04 2.99 1.87 4reqA1 LYS 310 HE3 -0.49 -0.00 -0.03 -0.04 2.99 2.42 4reqA1 LEU 311 H 0.15 0.63 -0.02 -0.55 8.37 8.58 4reqA1 LEU 311 HA 0.21 -0.03 0.38 -0.75 4.35 4.15 4reqA1 LEU 311 HB2 0.07 0.09 0.15 -0.04 1.64 1.91 4reqA1 LEU 311 HB3 0.15 -0.06 -0.01 -0.04 1.64 1.68 4reqA1 LEU 311 HG 0.57 0.09 0.02 -0.04 1.64 2.28 4reqA1 LEU 311 HD13 0.48 -0.02 -0.14 -0.04 0.93 1.20 4reqA1 LEU 311 HD23 0.20 -0.03 -0.03 -0.04 0.89 1.00 4reqA1 VAL 312 H -0.36 0.86 0.01 -0.55 8.24 8.20 4reqA1 VAL 312 HA 0.04 -0.04 0.38 -0.75 4.13 3.76 4reqA1 VAL 312 HB -0.37 0.07 0.07 -0.04 2.12 1.85 4reqA1 VAL 312 HG13 -0.16 0.02 -0.24 -0.04 0.97 0.55 4reqA1 VAL 312 HG23 -1.38 0.04 0.01 -0.04 0.95 -0.43 4reqA1 HIS 313 H 0.08 0.63 -0.18 -0.55 8.41 8.39 4reqA1 HIS 313 HA -0.01 -0.04 0.39 -0.75 4.63 4.21 4reqA1 HIS 313 HB2 -0.03 0.20 0.18 -0.04 3.26 3.57 4reqA1 HIS 313 HB3 -0.02 0.11 0.15 -0.04 3.20 3.39 4reqA1 HIS 313 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 4reqA1 HIS 313 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.70 4reqA1 GLN 314 H -0.03 0.38 -0.21 -0.55 8.47 8.06 4reqA1 GLN 314 HA -0.19 -0.02 0.40 -0.75 4.36 3.80 4reqA1 GLN 314 HB2 -0.32 0.24 0.13 -0.04 2.15 2.16 4reqA1 GLN 314 HB3 -0.33 -0.08 0.07 -0.04 2.02 1.63 4reqA1 GLN 314 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.29 4reqA1 GLN 314 HG3 0.01 0.10 0.09 -0.04 2.39 2.55 4reqA1 GLN 314 HE21 0.41 -0.08 -0.04 -0.04 6.97 7.22 4reqA1 GLN 314 HE22 0.21 -0.01 -0.03 -0.04 7.69 7.82 4reqA1 PHE 315 H 0.03 0.49 -0.25 -0.55 8.34 8.06 4reqA1 PHE 315 HA -0.02 0.05 0.60 -0.75 4.62 4.49 4reqA1 PHE 315 HB2 -0.06 0.13 0.07 -0.04 3.15 3.24 4reqA1 PHE 315 HB3 -0.01 -0.12 0.10 -0.04 3.06 2.99 4reqA1 PHE 315 HD2 -0.05 0.07 0.06 -0.04 7.28 7.33 4reqA1 PHE 315 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 4reqA1 PHE 315 HZ 0.04 -0.06 0.01 -0.04 7.32 7.27 4reqA1 GLY 316 H -0.04 0.46 -0.16 -0.55 8.43 8.15 4reqA1 GLY 316 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 4reqA1 GLY 316 HA3 -0.01 -0.03 0.42 -0.51 4.01 3.89 4reqA1 PRO 317 HA 0.04 -0.09 0.40 -0.51 4.44 4.28 4reqA1 PRO 317 HB2 0.05 0.07 -0.18 -0.04 2.28 2.18 4reqA1 PRO 317 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.94 4reqA1 PRO 317 HG2 0.15 0.01 -0.06 -0.04 2.03 2.08 4reqA1 PRO 317 HG3 0.08 0.06 -0.27 -0.04 2.03 1.85 4reqA1 PRO 317 HD2 0.02 0.20 0.26 -0.04 3.68 4.12 4reqA1 PRO 317 HD3 0.08 0.23 0.06 -0.04 3.65 3.97 4reqA1 LYS 318 H 0.04 -0.03 0.24 -0.55 8.42 8.11 4reqA1 LYS 318 HA 0.04 0.23 0.77 -0.75 4.32 4.60 4reqA1 LYS 318 HB2 0.03 -0.07 0.16 -0.04 1.87 1.95 4reqA1 LYS 318 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 4reqA1 LYS 318 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 4reqA1 LYS 318 HG3 0.03 0.00 0.06 -0.04 1.46 1.51 4reqA1 LYS 318 HD2 0.03 0.08 -0.33 -0.04 1.69 1.42 4reqA1 LYS 318 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 4reqA1 LYS 318 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 4reqA1 LYS 318 HE3 0.03 0.04 -0.05 -0.04 2.99 2.96 4reqA1 ASN 319 H 0.04 -0.07 0.12 -0.55 8.53 8.07 4reqA1 ASN 319 HA 0.05 0.25 0.79 -0.75 4.76 5.09 4reqA1 ASN 319 HB2 0.03 0.03 0.12 -0.04 2.88 3.03 4reqA1 ASN 319 HB3 0.03 -0.09 0.18 -0.04 2.79 2.87 4reqA1 ASN 319 HD21 0.04 0.06 0.02 -0.04 7.03 7.11 4reqA1 ASN 319 HD22 0.03 0.11 0.05 -0.04 7.74 7.89 4reqA1 PRO 320 HA 0.13 0.07 0.25 -0.51 4.44 4.38 4reqA1 PRO 320 HB2 0.20 0.09 0.01 -0.04 2.28 2.54 4reqA1 PRO 320 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 4reqA1 PRO 320 HG2 0.09 0.02 0.12 -0.04 2.03 2.22 4reqA1 PRO 320 HG3 0.06 0.07 0.11 -0.04 2.03 2.23 4reqA1 PRO 320 HD2 0.06 0.06 0.30 -0.04 3.68 4.06 4reqA1 PRO 320 HD3 0.06 0.31 0.22 -0.04 3.65 4.19 4reqA1 LYS 321 H 0.11 0.10 -0.20 -0.55 8.42 7.87 4reqA1 LYS 321 HA 0.07 0.09 0.39 -0.75 4.32 4.10 4reqA1 LYS 321 HB2 0.06 -0.05 0.04 -0.04 1.87 1.88 4reqA1 LYS 321 HB3 0.06 0.12 0.05 -0.04 1.79 1.99 4reqA1 LYS 321 HG2 0.11 0.05 0.04 -0.04 1.46 1.62 4reqA1 LYS 321 HG3 0.11 -0.08 0.04 -0.04 1.46 1.49 4reqA1 LYS 321 HD2 0.08 -0.02 0.02 -0.04 1.69 1.73 4reqA1 LYS 321 HD3 0.06 -0.03 0.02 -0.04 1.68 1.70 4reqA1 LYS 321 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 4reqA1 LYS 321 HE3 0.06 0.05 0.01 -0.04 2.99 3.08 4reqA1 SER 322 H 0.05 0.31 -0.28 -0.55 8.46 7.99 4reqA1 SER 322 HA -0.01 -0.00 0.15 -0.75 4.49 3.87 4reqA1 SER 322 HB2 0.01 0.15 0.04 -0.04 3.95 4.12 4reqA1 SER 322 HB3 -0.07 -0.03 -0.08 -0.04 3.93 3.71 4reqA1 MET 323 H 0.09 0.27 -0.27 -0.55 8.47 8.01 4reqA1 MET 323 HA -0.15 0.06 0.50 -0.75 4.52 4.18 4reqA1 MET 323 HB2 0.28 0.13 0.03 -0.04 2.15 2.55 4reqA1 MET 323 HB3 0.18 -0.11 0.10 -0.04 2.03 2.16 4reqA1 MET 323 HG2 -0.01 -0.03 -0.04 -0.04 2.63 2.52 4reqA1 MET 323 HG3 0.06 -0.05 -0.15 -0.04 2.56 2.38 4reqA1 MET 323 HE3 0.08 0.01 -0.07 -0.04 2.10 2.08 4reqA1 SER 324 H -0.03 0.36 -0.45 -0.55 8.46 7.80 4reqA1 SER 324 HA -0.74 -0.01 0.58 -0.75 4.49 3.56 4reqA1 SER 324 HB2 -0.69 -0.08 -0.03 -0.04 3.95 3.10 4reqA1 SER 324 HB3 -0.73 -0.02 0.02 -0.04 3.93 3.16 4reqA1 LEU 325 H -0.09 0.18 0.12 -0.55 8.37 8.02 4reqA1 LEU 325 HA -0.03 0.16 0.61 -0.75 4.35 4.34 4reqA1 LEU 325 HB2 0.02 0.05 0.02 -0.04 1.64 1.69 4reqA1 LEU 325 HB3 -0.05 -0.00 0.13 -0.04 1.64 1.68 4reqA1 LEU 325 HG -1.08 0.05 -0.14 -0.04 1.64 0.43 4reqA1 LEU 325 HD13 -0.25 -0.03 -0.26 -0.04 0.93 0.35 4reqA1 LEU 325 HD23 -0.06 -0.02 -0.42 -0.04 0.89 0.35 4reqA1 ARG 326 H 0.04 0.38 0.10 -0.55 8.46 8.43 4reqA1 ARG 326 HA -0.05 0.09 0.69 -0.75 4.34 4.32 4reqA1 ARG 326 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 4reqA1 ARG 326 HB3 0.05 -0.02 0.01 -0.04 1.80 1.80 4reqA1 ARG 326 HG2 -0.14 -0.07 -0.15 -0.04 1.67 1.27 4reqA1 ARG 326 HG3 -0.04 0.10 -0.25 -0.04 1.67 1.43 4reqA1 ARG 326 HD2 0.16 -0.07 -0.03 -0.04 3.22 3.24 4reqA1 ARG 326 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 4reqA1 THR 327 H 0.06 0.22 0.20 -0.55 8.28 8.22 4reqA1 THR 327 HA 0.04 0.27 1.20 -0.75 4.39 5.15 4reqA1 THR 327 HB 0.11 0.03 -0.30 -0.04 4.32 4.12 4reqA1 THR 327 HG23 0.27 0.01 -0.11 -0.04 1.22 1.35 4reqA1 HIS 328 H 0.07 0.64 0.34 -0.55 8.41 8.91 4reqA1 HIS 328 HA -0.00 0.16 0.87 -0.75 4.63 4.90 4reqA1 HIS 328 HB2 -0.18 0.06 0.02 -0.04 3.26 3.13 4reqA1 HIS 328 HB3 -0.24 -0.05 0.13 -0.04 3.20 2.99 4reqA1 HIS 328 HD2 -1.91 -0.15 -0.27 -0.04 6.97 4.60 4reqA1 HIS 328 HE1 -0.05 0.12 -0.29 -0.04 7.75 7.48 4reqA1 SER 329 H -0.71 0.47 0.27 -0.55 8.46 7.95 4reqA1 SER 329 HA 0.18 0.21 0.93 -0.75 4.49 5.05 4reqA1 SER 329 HB2 -0.08 0.05 -0.01 -0.04 3.95 3.87 4reqA1 SER 329 HB3 0.03 -0.06 -0.11 -0.04 3.93 3.74 4reqA1 GLN 330 H 0.20 0.45 0.24 -0.55 8.47 8.81 4reqA1 GLN 330 HA 0.04 0.25 0.98 -0.75 4.36 4.88 4reqA1 GLN 330 HB2 -0.02 0.05 -0.08 -0.04 2.15 2.06 4reqA1 GLN 330 HB3 -0.32 -0.12 -0.02 -0.04 2.02 1.52 4reqA1 GLN 330 HG2 0.13 0.18 -0.21 -0.04 2.40 2.46 4reqA1 GLN 330 HG3 0.30 0.04 -0.02 -0.04 2.39 2.67 4reqA1 GLN 330 HE21 -0.43 -0.01 -0.10 -0.04 6.97 6.39 4reqA1 GLN 330 HE22 -0.30 0.03 -0.11 -0.04 7.69 7.27 4reqA1 THR 331 H 0.12 0.46 0.26 -0.55 8.28 8.56 4reqA1 THR 331 HA 0.12 0.16 0.54 -0.75 4.39 4.45 4reqA1 THR 331 HB 0.09 0.05 0.08 -0.04 4.32 4.49 4reqA1 THR 331 HG23 0.03 0.08 0.00 -0.04 1.22 1.29 4reqA1 SER 332 H 0.15 0.68 0.26 -0.55 8.46 9.00 4reqA1 SER 332 HA 0.25 0.01 0.35 -0.75 4.49 4.35 4reqA1 SER 332 HB2 0.11 -0.03 -0.14 -0.04 3.95 3.84 4reqA1 SER 332 HB3 0.16 0.05 0.12 -0.04 3.93 4.22 4reqA1 GLY 333 H 0.30 0.17 0.17 -0.55 8.43 8.53 4reqA1 GLY 333 HA2 0.16 0.07 0.31 -0.51 4.01 4.05 4reqA1 GLY 333 HA3 0.23 0.06 0.29 -0.51 4.01 4.08 4reqA1 TRP 334 H 0.29 0.01 -0.13 -0.55 7.97 7.60 4reqA1 TRP 334 HA 0.03 0.10 0.39 -0.75 4.62 4.39 4reqA1 TRP 334 HB2 -0.01 0.03 0.10 -0.04 3.23 3.31 4reqA1 TRP 334 HB3 -0.02 -0.11 0.00 -0.04 3.23 3.06 4reqA1 TRP 334 HD1 0.02 -0.05 0.02 -0.04 7.22 7.17 4reqA1 TRP 334 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 4reqA1 TRP 334 HE3 0.00 -0.14 -0.26 -0.04 7.59 7.15 4reqA1 TRP 334 HZ2 0.02 0.02 -0.10 -0.04 7.44 7.33 4reqA1 TRP 334 HZ3 0.02 -0.10 -0.09 -0.04 7.13 6.92 4reqA1 TRP 334 HH2 0.02 0.01 -0.08 -0.04 7.19 7.10 4reqA1 SER 335 H 0.19 0.03 -0.41 -0.55 8.46 7.73 4reqA1 SER 335 HA -0.41 0.06 0.38 -0.75 4.49 3.76 4reqA1 SER 335 HB2 0.05 -0.04 0.06 -0.04 3.95 3.98 4reqA1 SER 335 HB3 0.21 -0.17 0.05 -0.04 3.93 3.98 4reqA1 LEU 336 H -0.06 0.32 -0.44 -0.55 8.37 7.65 4reqA1 LEU 336 HA -0.07 -0.04 0.63 -0.75 4.35 4.12 4reqA1 LEU 336 HB2 -0.00 0.10 0.05 -0.04 1.64 1.75 4reqA1 LEU 336 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 4reqA1 LEU 336 HG 0.04 0.10 -0.04 -0.04 1.64 1.70 4reqA1 LEU 336 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 4reqA1 LEU 336 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.65 4reqA1 THR 337 H -0.07 0.11 0.13 -0.55 8.28 7.90 4reqA1 THR 337 HA -0.11 0.22 0.89 -0.75 4.39 4.63 4reqA1 THR 337 HB -0.06 -0.14 0.02 -0.04 4.32 4.09 4reqA1 THR 337 HG23 -0.11 0.05 -0.12 -0.04 1.22 1.00 4reqA1 ALA 338 H -0.04 0.18 0.07 -0.55 8.40 8.06 4reqA1 ALA 338 HA -0.02 0.09 0.55 -0.75 4.34 4.21 4reqA1 ALA 338 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 4reqA1 GLN 339 H -0.02 0.07 -0.16 -0.55 8.47 7.81 4reqA1 GLN 339 HA 0.02 0.11 0.76 -0.75 4.36 4.49 4reqA1 GLN 339 HB2 -0.00 -0.01 -0.05 -0.04 2.15 2.04 4reqA1 GLN 339 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 4reqA1 GLN 339 HG2 0.01 0.14 0.08 -0.04 2.40 2.60 4reqA1 GLN 339 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 4reqA1 GLN 339 HE21 0.01 0.57 0.10 -0.04 6.97 7.62 4reqA1 GLN 339 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 4reqA1 ASP 340 H 0.04 0.16 0.14 -0.55 8.40 8.19 4reqA1 ASP 340 HA 0.07 -0.01 0.36 -0.75 4.63 4.30 4reqA1 ASP 340 HB2 0.04 0.03 -0.03 -0.04 2.71 2.71 4reqA1 ASP 340 HB3 0.04 0.13 0.02 -0.04 2.70 2.85 4reqA1 VAL 341 H 0.05 0.14 -0.13 -0.55 8.24 7.75 4reqA1 VAL 341 HA -0.03 0.19 0.19 -0.75 4.13 3.72 4reqA1 VAL 341 HB -0.13 0.08 -0.01 -0.04 2.12 2.01 4reqA1 VAL 341 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.82 4reqA1 VAL 341 HG23 -0.12 -0.02 -0.07 -0.04 0.95 0.70 4reqA1 TYR 342 H 0.27 0.13 -0.18 -0.55 8.29 7.96 4reqA1 TYR 342 HA 0.03 0.02 0.47 -0.75 4.56 4.33 4reqA1 TYR 342 HB2 0.03 0.05 0.08 -0.04 3.06 3.18 4reqA1 TYR 342 HB3 0.03 0.04 0.12 -0.04 2.98 3.13 4reqA1 TYR 342 HD2 0.06 -0.01 0.02 -0.04 7.15 7.18 4reqA1 TYR 342 HE2 0.19 0.03 -0.02 -0.04 6.85 7.02 4reqA1 ASN 343 H 0.08 0.47 -0.14 -0.55 8.53 8.40 4reqA1 ASN 343 HA 0.05 0.03 0.38 -0.75 4.76 4.47 4reqA1 ASN 343 HB2 0.03 0.21 0.12 -0.04 2.88 3.19 4reqA1 ASN 343 HB3 0.03 -0.05 0.06 -0.04 2.79 2.79 4reqA1 ASN 343 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 4reqA1 ASN 343 HD22 0.03 0.16 -0.06 -0.04 7.74 7.83 4reqA1 ASN 344 H -0.01 0.41 -0.17 -0.55 8.53 8.22 4reqA1 ASN 344 HA -0.01 0.01 0.37 -0.75 4.76 4.37 4reqA1 ASN 344 HB2 -0.06 0.24 0.22 -0.04 2.88 3.24 4reqA1 ASN 344 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.63 4reqA1 ASN 344 HD21 -0.04 0.38 0.18 -0.04 7.03 7.51 4reqA1 ASN 344 HD22 -0.06 0.31 0.28 -0.04 7.74 8.23 4reqA1 VAL 345 H -0.00 0.31 -0.26 -0.55 8.24 7.73 4reqA1 VAL 345 HA -0.01 0.00 0.35 -0.75 4.13 3.71 4reqA1 VAL 345 HB 0.05 0.19 0.14 -0.04 2.12 2.47 4reqA1 VAL 345 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 4reqA1 VAL 345 HG23 -0.00 -0.03 0.07 -0.04 0.95 0.95 4reqA1 VAL 346 H 0.03 0.28 -0.17 -0.55 8.24 7.83 4reqA1 VAL 346 HA 0.03 0.04 0.45 -0.75 4.13 3.90 4reqA1 VAL 346 HB 0.03 0.17 0.20 -0.04 2.12 2.48 4reqA1 VAL 346 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.90 4reqA1 VAL 346 HG23 0.03 0.01 0.07 -0.04 0.95 1.01 4reqA1 ARG 347 H 0.02 0.49 0.01 -0.55 8.46 8.43 4reqA1 ARG 347 HA 0.04 0.01 0.28 -0.75 4.34 3.91 4reqA1 ARG 347 HB2 0.02 0.04 0.07 -0.04 1.90 1.98 4reqA1 ARG 347 HB3 0.03 -0.06 0.00 -0.04 1.80 1.73 4reqA1 ARG 347 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 4reqA1 ARG 347 HG3 0.01 0.25 -0.07 -0.04 1.67 1.81 4reqA1 ARG 347 HD2 -0.02 -0.09 -0.04 -0.04 3.22 3.02 4reqA1 ARG 347 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.15 4reqA1 THR 348 H 0.02 0.76 -0.11 -0.55 8.28 8.40 4reqA1 THR 348 HA 0.05 -0.08 0.38 -0.75 4.39 3.99 4reqA1 THR 348 HB 0.02 0.12 0.06 -0.04 4.32 4.47 4reqA1 THR 348 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 4reqA1 CYS 349 H 0.04 0.48 -0.22 -0.55 8.50 8.25 4reqA1 CYS 349 HA 0.08 0.00 0.44 -0.75 4.58 4.35 4reqA1 CYS 349 HB2 0.05 0.06 0.16 -0.04 2.97 3.19 4reqA1 CYS 349 HB3 0.05 0.09 0.22 -0.04 2.97 3.29 4reqA1 ILE 350 H 0.06 0.61 -0.04 -0.55 8.25 8.32 4reqA1 ILE 350 HA 0.10 0.02 0.44 -0.75 4.18 3.98 4reqA1 ILE 350 HB 0.07 0.08 0.13 -0.04 1.89 2.13 4reqA1 ILE 350 HG12 0.04 0.28 0.07 -0.04 1.49 1.84 4reqA1 ILE 350 HG13 0.02 -0.05 0.01 -0.04 1.21 1.16 4reqA1 ILE 350 HG23 0.06 -0.02 0.02 -0.04 0.93 0.94 4reqA1 ILE 350 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 4reqA1 GLU 351 H 0.07 0.52 -0.12 -0.55 8.60 8.53 4reqA1 GLU 351 HA 0.05 0.01 0.34 -0.75 4.29 3.94 4reqA1 GLU 351 HB2 0.06 0.04 0.15 -0.04 2.09 2.29 4reqA1 GLU 351 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 4reqA1 GLU 351 HG2 0.07 0.15 -0.33 -0.04 2.34 2.20 4reqA1 GLU 351 HG3 0.07 0.17 0.03 -0.04 2.34 2.56 4reqA1 ALA 352 H 0.04 0.70 -0.10 -0.55 8.40 8.49 4reqA1 ALA 352 HA -0.07 -0.06 0.35 -0.75 4.34 3.81 4reqA1 ALA 352 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 4reqA1 MET 353 H 0.09 0.52 -0.18 -0.55 8.47 8.35 4reqA1 MET 353 HA 0.05 0.04 0.44 -0.75 4.52 4.30 4reqA1 MET 353 HB2 0.28 0.13 0.17 -0.04 2.15 2.69 4reqA1 MET 353 HB3 0.35 -0.05 -0.01 -0.04 2.03 2.28 4reqA1 MET 353 HG2 0.14 -0.02 0.02 -0.04 2.63 2.73 4reqA1 MET 353 HG3 0.13 0.04 0.03 -0.04 2.56 2.72 4reqA1 MET 353 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 4reqA1 ALA 354 H 0.06 0.45 -0.16 -0.55 8.40 8.20 4reqA1 ALA 354 HA -0.76 -0.00 0.40 -0.75 4.34 3.23 4reqA1 ALA 354 HB3 -0.42 -0.01 0.07 -0.04 1.41 1.00 4reqA1 ALA 355 H -0.11 0.60 -0.09 -0.55 8.40 8.25 4reqA1 ALA 355 HA -0.09 0.00 0.24 -0.75 4.34 3.73 4reqA1 ALA 355 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.23 4reqA1 THR 356 H -0.23 0.58 -0.15 -0.55 8.28 7.93 4reqA1 THR 356 HA -0.08 0.02 0.60 -0.75 4.39 4.18 4reqA1 THR 356 HB -0.42 0.02 0.03 -0.04 4.32 3.90 4reqA1 THR 356 HG23 -1.74 0.00 -0.05 -0.04 1.22 -0.61 4reqA1 GLN 357 H 0.02 0.59 -0.10 -0.55 8.47 8.43 4reqA1 GLN 357 HA 0.21 0.13 0.55 -0.75 4.36 4.50 4reqA1 GLN 357 HB2 0.22 0.03 0.14 -0.04 2.15 2.50 4reqA1 GLN 357 HB3 0.61 -0.13 0.11 -0.04 2.02 2.57 4reqA1 GLN 357 HG2 0.25 0.05 0.03 -0.04 2.40 2.68 4reqA1 GLN 357 HG3 0.22 0.00 -0.01 -0.04 2.39 2.56 4reqA1 GLN 357 HE21 0.29 -0.06 -0.03 -0.04 6.97 7.13 4reqA1 GLN 357 HE22 0.22 0.01 0.02 -0.04 7.69 7.90 4reqA1 GLY 358 H -0.06 0.43 -0.27 -0.55 8.43 7.99 4reqA1 GLY 358 HA2 -0.11 0.01 0.57 -0.51 4.01 3.98 4reqA1 GLY 358 HA3 -0.11 -0.04 0.29 -0.51 4.01 3.64 4reqA1 HIS 359 H 0.18 0.18 -0.51 -0.55 8.41 7.71 4reqA1 HIS 359 HA 0.02 0.08 0.40 -0.75 4.63 4.38 4reqA1 HIS 359 HB2 -0.06 0.20 -0.34 -0.04 3.26 3.02 4reqA1 HIS 359 HB3 -0.10 -0.10 0.24 -0.04 3.20 3.20 4reqA1 HIS 359 HD2 -0.09 0.29 0.20 -0.04 6.97 7.33 4reqA1 HIS 359 HE1 -0.15 0.17 0.20 -0.04 7.75 7.93 4reqA1 THR 360 H 0.14 0.27 0.07 -0.55 8.28 8.21 4reqA1 THR 360 HA 0.14 0.01 0.43 -0.75 4.39 4.22 4reqA1 THR 360 HB 0.03 -0.01 -0.08 -0.04 4.32 4.22 4reqA1 THR 360 HG23 -0.11 -0.03 -0.37 -0.04 1.22 0.67 4reqA1 GLN 361 H 0.15 0.55 0.36 -0.55 8.47 8.98 4reqA1 GLN 361 HA 0.32 0.13 0.72 -0.75 4.36 4.78 4reqA1 GLN 361 HB2 0.14 0.09 0.17 -0.04 2.15 2.51 4reqA1 GLN 361 HB3 0.19 -0.02 0.03 -0.04 2.02 2.19 4reqA1 GLN 361 HG2 0.12 -0.03 0.04 -0.04 2.40 2.49 4reqA1 GLN 361 HG3 0.34 0.03 0.02 -0.04 2.39 2.73 4reqA1 GLN 361 HE21 0.04 0.33 -0.03 -0.04 6.97 7.27 4reqA1 GLN 361 HE22 0.18 -0.03 -0.13 -0.04 7.69 7.67 4reqA1 SER 362 H 0.16 0.35 0.29 -0.55 8.46 8.72 4reqA1 SER 362 HA 0.31 0.14 0.78 -0.75 4.49 4.97 4reqA1 SER 362 HB2 0.22 0.04 0.08 -0.04 3.95 4.25 4reqA1 SER 362 HB3 0.14 0.09 -0.05 -0.04 3.93 4.07 4reqA1 LEU 363 H 0.29 0.61 0.30 -0.55 8.37 9.03 4reqA1 LEU 363 HA -0.22 0.19 0.94 -0.75 4.35 4.50 4reqA1 LEU 363 HB2 -0.22 0.04 -0.37 -0.04 1.64 1.04 4reqA1 LEU 363 HB3 0.17 0.04 -0.09 -0.04 1.64 1.72 4reqA1 LEU 363 HG -0.01 -0.06 -0.47 -0.04 1.64 1.06 4reqA1 LEU 363 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.63 4reqA1 LEU 363 HD23 -0.29 -0.01 -0.13 -0.04 0.89 0.42 4reqA1 HIS 364 H -0.04 0.48 0.38 -0.55 8.41 8.68 4reqA1 HIS 364 HA 0.09 0.17 0.80 -0.75 4.63 4.93 4reqA1 HIS 364 HB2 0.13 0.25 0.12 -0.04 3.26 3.72 4reqA1 HIS 364 HB3 0.03 -0.08 0.16 -0.04 3.20 3.27 4reqA1 HIS 364 HD2 0.07 -0.10 -0.31 -0.04 6.97 6.59 4reqA1 HIS 364 HE1 0.17 0.22 0.07 -0.04 7.75 8.17 4reqA1 THR 365 H -0.43 0.26 0.09 -0.55 8.28 7.65 4reqA1 THR 365 HA -0.05 0.05 1.00 -0.75 4.39 4.63 4reqA1 THR 365 HB -0.04 0.08 0.01 -0.04 4.32 4.33 4reqA1 THR 365 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 4reqA1 ASN 366 H 0.05 0.07 0.09 -0.55 8.53 8.19 4reqA1 ASN 366 HA 0.14 0.11 0.49 -0.75 4.76 4.75 4reqA1 ASN 366 HB2 0.09 0.01 -0.06 -0.04 2.88 2.88 4reqA1 ASN 366 HB3 0.13 -0.02 0.11 -0.04 2.79 2.97 4reqA1 ASN 366 HD21 0.27 0.30 -0.19 -0.04 7.03 7.36 4reqA1 ASN 366 HD22 0.16 0.00 -0.40 -0.04 7.74 7.46 4reqA1 SER 367 H 0.08 0.13 0.15 -0.55 8.46 8.27 4reqA1 SER 367 HA -0.02 0.26 0.78 -0.75 4.49 4.76 4reqA1 SER 367 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 4reqA1 SER 367 HB3 -0.01 -0.19 -0.04 -0.04 3.93 3.64 4reqA1 LEU 368 H -0.08 0.18 0.11 -0.55 8.37 8.03 4reqA1 LEU 368 HA -0.07 0.11 0.25 -0.75 4.35 3.89 4reqA1 LEU 368 HB2 -0.27 0.17 -0.01 -0.04 1.64 1.49 4reqA1 LEU 368 HB3 -0.19 0.01 0.08 -0.04 1.64 1.50 4reqA1 LEU 368 HG -0.12 -0.17 0.06 -0.04 1.64 1.37 4reqA1 LEU 368 HD13 -0.30 0.01 -0.23 -0.04 0.93 0.37 4reqA1 LEU 368 HD23 -0.33 0.01 -0.01 -0.04 0.89 0.53 4reqA1 ASP 369 H -0.04 0.02 -0.26 -0.55 8.40 7.57 4reqA1 ASP 369 HA -0.03 0.20 0.59 -0.75 4.63 4.62 4reqA1 ASP 369 HB2 -0.01 0.00 0.13 -0.04 2.71 2.78 4reqA1 ASP 369 HB3 -0.02 0.04 0.02 -0.04 2.70 2.69 4reqA1 GLU 370 H 0.00 0.41 -0.40 -0.55 8.60 8.07 4reqA1 GLU 370 HA 0.06 0.02 0.25 -0.75 4.29 3.86 4reqA1 GLU 370 HB2 0.06 0.05 0.12 -0.04 2.09 2.28 4reqA1 GLU 370 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 4reqA1 GLU 370 HG2 0.08 -0.02 0.03 -0.04 2.34 2.39 4reqA1 GLU 370 HG3 0.06 0.12 -0.31 -0.04 2.34 2.17 4reqA1 ALA 371 H -0.00 0.16 -0.40 -0.55 8.40 7.61 4reqA1 ALA 371 HA 0.02 0.15 0.68 -0.75 4.34 4.43 4reqA1 ALA 371 HB3 -0.02 0.04 -0.22 -0.04 1.41 1.17 4reqA1 ILE 372 H 0.01 0.49 -0.17 -0.55 8.25 8.03 4reqA1 ILE 372 HA 0.00 0.11 0.82 -0.75 4.18 4.36 4reqA1 ILE 372 HB -0.01 0.03 0.11 -0.04 1.89 1.97 4reqA1 ILE 372 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 4reqA1 ILE 372 HG13 -0.00 0.05 -0.36 -0.04 1.21 0.85 4reqA1 ILE 372 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.79 4reqA1 ILE 372 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 4reqA1 ALA 373 H 0.01 0.65 0.21 -0.55 8.40 8.72 4reqA1 ALA 373 HA 0.02 0.10 0.46 -0.75 4.34 4.17 4reqA1 ALA 373 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 4reqA1 LEU 374 H -0.02 0.13 0.13 -0.55 8.37 8.07 4reqA1 LEU 374 HA 0.02 0.10 0.42 -0.75 4.35 4.14 4reqA1 LEU 374 HB2 -0.13 -0.06 0.03 -0.04 1.64 1.43 4reqA1 LEU 374 HB3 -0.07 0.05 0.08 -0.04 1.64 1.67 4reqA1 LEU 374 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 4reqA1 LEU 374 HD13 0.04 0.01 -0.09 -0.04 0.93 0.84 4reqA1 LEU 374 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 4reqA1 PRO 375 HA -0.01 -0.04 0.39 -0.51 4.44 4.27 4reqA1 PRO 375 HB2 0.11 0.11 -0.07 -0.04 2.28 2.39 4reqA1 PRO 375 HB3 0.07 -0.10 0.03 -0.04 2.02 1.98 4reqA1 PRO 375 HG2 0.17 0.12 0.07 -0.04 2.03 2.34 4reqA1 PRO 375 HG3 0.13 0.01 0.07 -0.04 2.03 2.20 4reqA1 PRO 375 HD2 0.00 0.10 0.18 -0.04 3.68 3.93 4reqA1 PRO 375 HD3 0.06 0.16 0.20 -0.04 3.65 4.04 4reqA1 THR 376 H 0.00 -0.04 0.19 -0.55 8.28 7.88 4reqA1 THR 376 HA -0.13 0.23 0.63 -0.75 4.39 4.37 4reqA1 THR 376 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 4reqA1 THR 376 HG23 -0.02 0.08 -0.03 -0.04 1.22 1.20 4reqA1 ASP 377 H 0.04 0.20 0.12 -0.55 8.40 8.21 4reqA1 ASP 377 HA 0.24 0.17 0.29 -0.75 4.63 4.58 4reqA1 ASP 377 HB2 0.10 -0.08 0.14 -0.04 2.71 2.84 4reqA1 ASP 377 HB3 0.13 0.10 -0.07 -0.04 2.70 2.82 4reqA1 PHE 378 H 0.22 0.05 -0.06 -0.55 8.34 8.00 4reqA1 PHE 378 HA 0.04 0.18 0.45 -0.75 4.62 4.54 4reqA1 PHE 378 HB2 0.03 0.08 0.10 -0.04 3.15 3.32 4reqA1 PHE 378 HB3 0.03 -0.10 0.12 -0.04 3.06 3.06 4reqA1 PHE 378 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.24 4reqA1 PHE 378 HE2 0.14 0.03 -0.03 -0.04 7.38 7.48 4reqA1 PHE 378 HZ 0.17 0.04 -0.02 -0.04 7.32 7.48 4reqA1 SER 379 H 0.14 0.03 -0.15 -0.55 8.46 7.93 4reqA1 SER 379 HA -0.26 0.07 0.41 -0.75 4.49 3.96 4reqA1 SER 379 HB2 -0.04 -0.13 0.13 -0.04 3.95 3.86 4reqA1 SER 379 HB3 0.06 0.05 0.14 -0.04 3.93 4.14 4reqA1 ALA 380 H 0.06 0.59 -0.19 -0.55 8.40 8.31 4reqA1 ALA 380 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 4reqA1 ALA 380 HB3 0.20 0.03 -0.00 -0.04 1.41 1.60 4reqA1 ARG 381 H -0.04 0.41 -0.27 -0.55 8.46 8.01 4reqA1 ARG 381 HA -0.02 0.09 0.54 -0.75 4.34 4.19 4reqA1 ARG 381 HB2 0.01 0.06 0.14 -0.04 1.90 2.08 4reqA1 ARG 381 HB3 -0.08 0.07 0.24 -0.04 1.80 1.99 4reqA1 ARG 381 HG2 -0.04 -0.04 -0.13 -0.04 1.67 1.42 4reqA1 ARG 381 HG3 -0.01 0.04 0.07 -0.04 1.67 1.74 4reqA1 ARG 381 HD2 0.04 0.02 0.01 -0.04 3.22 3.24 4reqA1 ARG 381 HD3 0.05 -0.06 0.00 -0.04 3.22 3.18 4reqA1 ILE 382 H -0.25 0.36 -0.01 -0.55 8.25 7.79 4reqA1 ILE 382 HA -0.11 0.06 0.40 -0.75 4.18 3.77 4reqA1 ILE 382 HB -0.23 0.01 0.22 -0.04 1.89 1.84 4reqA1 ILE 382 HG12 -0.18 0.03 0.04 -0.04 1.49 1.34 4reqA1 ILE 382 HG13 -0.56 0.07 0.07 -0.04 1.21 0.75 4reqA1 ILE 382 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.72 4reqA1 ILE 382 HD13 -0.29 -0.03 0.01 -0.04 0.88 0.52 4reqA1 ALA 383 H -0.08 0.41 -0.07 -0.55 8.40 8.12 4reqA1 ALA 383 HA -0.03 0.00 0.36 -0.75 4.34 3.92 4reqA1 ALA 383 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 4reqA1 ARG 384 H -0.02 0.54 -0.17 -0.55 8.46 8.25 4reqA1 ARG 384 HA 0.01 -0.02 0.44 -0.75 4.34 4.01 4reqA1 ARG 384 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 4reqA1 ARG 384 HB3 -0.01 0.07 0.17 -0.04 1.80 1.98 4reqA1 ARG 384 HG2 -0.00 0.03 -0.22 -0.04 1.67 1.43 4reqA1 ARG 384 HG3 -0.01 -0.08 -0.05 -0.04 1.67 1.49 4reqA1 ARG 384 HD2 -0.03 0.13 -0.38 -0.04 3.22 2.91 4reqA1 ARG 384 HD3 -0.04 -0.08 -0.09 -0.04 3.22 2.97 4reqA1 ASN 385 H -0.01 0.70 -0.06 -0.55 8.53 8.62 4reqA1 ASN 385 HA 0.04 0.02 0.41 -0.75 4.76 4.49 4reqA1 ASN 385 HB2 -0.02 0.04 0.19 -0.04 2.88 3.06 4reqA1 ASN 385 HB3 0.02 -0.09 0.06 -0.04 2.79 2.74 4reqA1 ASN 385 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 4reqA1 ASN 385 HD22 -0.02 -0.08 -0.07 -0.04 7.74 7.53 4reqA1 THR 386 H 0.03 0.60 -0.18 -0.55 8.28 8.18 4reqA1 THR 386 HA 0.14 -0.04 0.41 -0.75 4.39 4.15 4reqA1 THR 386 HB 0.05 0.22 0.13 -0.04 4.32 4.68 4reqA1 THR 386 HG23 0.09 -0.03 -0.13 -0.04 1.22 1.11 4reqA1 GLN 387 H 0.12 0.34 -0.15 -0.55 8.47 8.23 4reqA1 GLN 387 HA 0.35 -0.00 0.44 -0.75 4.36 4.39 4reqA1 GLN 387 HB2 0.15 0.18 0.11 -0.04 2.15 2.54 4reqA1 GLN 387 HB3 0.41 0.01 -0.02 -0.04 2.02 2.37 4reqA1 GLN 387 HG2 0.19 -0.07 -0.07 -0.04 2.40 2.41 4reqA1 GLN 387 HG3 0.11 0.11 0.05 -0.04 2.39 2.62 4reqA1 GLN 387 HE21 0.13 0.36 -0.11 -0.04 6.97 7.30 4reqA1 GLN 387 HE22 0.04 -0.09 -0.10 -0.04 7.69 7.49 4reqA1 LEU 388 H 0.10 0.44 -0.07 -0.55 8.37 8.29 4reqA1 LEU 388 HA -0.03 0.08 0.41 -0.75 4.35 4.05 4reqA1 LEU 388 HB2 0.05 -0.01 0.16 -0.04 1.64 1.80 4reqA1 LEU 388 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 4reqA1 LEU 388 HG -0.00 0.01 0.01 -0.04 1.64 1.61 4reqA1 LEU 388 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 4reqA1 LEU 388 HD23 -0.07 0.03 0.04 -0.04 0.89 0.85 4reqA1 PHE 389 H 0.24 0.74 -0.04 -0.55 8.34 8.73 4reqA1 PHE 389 HA 0.03 -0.04 0.42 -0.75 4.62 4.28 4reqA1 PHE 389 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 4reqA1 PHE 389 HB3 0.05 0.20 0.21 -0.04 3.06 3.48 4reqA1 PHE 389 HD2 0.05 0.05 0.01 -0.04 7.28 7.34 4reqA1 PHE 389 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 4reqA1 PHE 389 HZ 0.04 0.01 -0.07 -0.04 7.32 7.26 4reqA1 LEU 390 H 0.21 0.52 -0.12 -0.55 8.37 8.43 4reqA1 LEU 390 HA -0.19 -0.09 0.43 -0.75 4.35 3.74 4reqA1 LEU 390 HB2 0.39 0.10 0.12 -0.04 1.64 2.21 4reqA1 LEU 390 HB3 0.24 -0.04 -0.01 -0.04 1.64 1.78 4reqA1 LEU 390 HG 0.26 0.19 0.08 -0.04 1.64 2.13 4reqA1 LEU 390 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 4reqA1 LEU 390 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.88 4reqA1 GLN 391 H 0.07 0.58 -0.12 -0.55 8.47 8.45 4reqA1 GLN 391 HA -0.06 -0.03 0.45 -0.75 4.36 3.97 4reqA1 GLN 391 HB2 -0.21 0.08 0.07 -0.04 2.15 2.04 4reqA1 GLN 391 HB3 -0.36 -0.01 0.04 -0.04 2.02 1.65 4reqA1 GLN 391 HG2 -1.62 -0.11 0.01 -0.04 2.40 0.64 4reqA1 GLN 391 HG3 -0.40 0.25 0.06 -0.04 2.39 2.26 4reqA1 GLN 391 HE21 -0.87 0.12 -0.01 -0.04 6.97 6.17 4reqA1 GLN 391 HE22 -2.46 -0.10 -0.10 -0.04 7.69 4.99 4reqA1 GLN 392 H -0.07 0.51 -0.07 -0.55 8.47 8.30 4reqA1 GLN 392 HA -0.07 0.19 0.87 -0.75 4.36 4.60 4reqA1 GLN 392 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 4reqA1 GLN 392 HB3 -0.01 -0.08 -0.06 -0.04 2.02 1.83 4reqA1 GLN 392 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.28 4reqA1 GLN 392 HG3 -0.08 -0.01 -0.09 -0.04 2.39 2.18 4reqA1 GLN 392 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 4reqA1 GLN 392 HE22 -0.07 0.03 -0.00 -0.04 7.69 7.61 4reqA1 GLU 393 H -0.22 0.55 0.21 -0.55 8.60 8.59 4reqA1 GLU 393 HA -0.06 0.22 0.98 -0.75 4.29 4.68 4reqA1 GLU 393 HB2 -0.41 0.07 0.17 -0.04 2.09 1.89 4reqA1 GLU 393 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 4reqA1 GLU 393 HG2 0.05 0.05 -0.03 -0.04 2.34 2.36 4reqA1 GLU 393 HG3 0.07 -0.02 -0.09 -0.04 2.34 2.26 4reqA1 SER 394 H -0.38 0.37 0.09 -0.55 8.46 8.00 4reqA1 SER 394 HA -0.17 0.07 0.34 -0.75 4.49 3.98 4reqA1 SER 394 HB2 -0.09 -0.04 0.09 -0.04 3.95 3.88 4reqA1 SER 394 HB3 -0.40 -0.00 0.12 -0.04 3.93 3.61 4reqA1 GLY 395 H -0.04 0.20 -0.33 -0.55 8.43 7.71 4reqA1 GLY 395 HA2 0.00 0.04 0.23 -0.51 4.01 3.78 4reqA1 GLY 395 HA3 -0.00 0.11 0.39 -0.51 4.01 3.99 4reqA1 THR 396 H 0.05 0.13 -0.29 -0.55 8.28 7.62 4reqA1 THR 396 HA 0.08 0.13 0.46 -0.75 4.39 4.30 4reqA1 THR 396 HB 0.16 0.00 0.08 -0.04 4.32 4.53 4reqA1 THR 396 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 4reqA1 THR 397 H 0.12 0.06 -0.29 -0.55 8.28 7.63 4reqA1 THR 397 HA 0.46 0.15 0.68 -0.75 4.39 4.92 4reqA1 THR 397 HB 0.16 0.15 -0.03 -0.04 4.32 4.56 4reqA1 THR 397 HG23 0.18 -0.02 -0.05 -0.04 1.22 1.29 4reqA1 ARG 398 H 0.08 0.10 -0.18 -0.55 8.46 7.92 4reqA1 ARG 398 HA 0.08 0.12 0.13 -0.75 4.34 3.92 4reqA1 ARG 398 HB2 0.04 -0.03 -0.01 -0.04 1.90 1.86 4reqA1 ARG 398 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 4reqA1 ARG 398 HG2 0.04 0.22 0.09 -0.04 1.67 1.98 4reqA1 ARG 398 HG3 0.03 -0.03 -0.10 -0.04 1.67 1.53 4reqA1 ARG 398 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 4reqA1 ARG 398 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 4reqA1 VAL 399 H 0.08 0.15 -0.34 -0.55 8.24 7.59 4reqA1 VAL 399 HA 0.04 0.17 0.98 -0.75 4.13 4.57 4reqA1 VAL 399 HB -0.00 -0.04 -0.03 -0.04 2.12 2.01 4reqA1 VAL 399 HG13 -0.03 0.02 -0.24 -0.04 0.97 0.68 4reqA1 VAL 399 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.76 4reqA1 ILE 400 H 0.04 0.15 0.08 -0.55 8.25 7.97 4reqA1 ILE 400 HA 0.23 0.02 0.54 -0.75 4.18 4.21 4reqA1 ILE 400 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 4reqA1 ILE 400 HG12 0.10 0.03 -0.24 -0.04 1.49 1.33 4reqA1 ILE 400 HG13 0.08 -0.04 -0.01 -0.04 1.21 1.19 4reqA1 ILE 400 HG23 0.11 0.01 -0.09 -0.04 0.93 0.92 4reqA1 ILE 400 HD13 0.07 0.03 0.07 -0.04 0.88 1.01 4reqA1 ASP 401 H 0.09 0.20 0.24 -0.55 8.40 8.38 4reqA1 ASP 401 HA -0.44 0.11 0.39 -0.75 4.63 3.93 4reqA1 ASP 401 HB2 -0.00 0.22 0.08 -0.04 2.71 2.97 4reqA1 ASP 401 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 4reqA1 PRO 402 HA -0.12 0.12 0.21 -0.51 4.44 4.14 4reqA1 PRO 402 HB2 -0.47 -0.05 0.00 -0.04 2.28 1.73 4reqA1 PRO 402 HB3 -0.14 0.04 0.03 -0.04 2.02 1.90 4reqA1 PRO 402 HG2 -0.08 -0.08 0.13 -0.04 2.03 1.96 4reqA1 PRO 402 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 4reqA1 PRO 402 HD2 -0.17 0.13 0.27 -0.04 3.68 3.87 4reqA1 PRO 402 HD3 0.03 0.45 0.04 -0.04 3.65 4.14 4reqA1 TRP 403 H 0.14 0.15 -0.18 -0.55 7.97 7.54 4reqA1 TRP 403 HA 0.08 0.09 0.47 -0.75 4.62 4.51 4reqA1 TRP 403 HB2 0.04 0.08 -0.06 -0.04 3.23 3.24 4reqA1 TRP 403 HB3 0.11 -0.18 0.07 -0.04 3.23 3.19 4reqA1 TRP 403 HD1 -0.00 0.19 -0.00 -0.04 7.22 7.36 4reqA1 TRP 403 HE1 0.19 0.04 -0.02 -0.04 10.20 10.36 4reqA1 TRP 403 HE3 0.21 -0.08 0.02 -0.04 7.59 7.70 4reqA1 TRP 403 HZ2 0.18 0.02 -0.05 -0.04 7.44 7.56 4reqA1 TRP 403 HZ3 0.27 -0.03 -0.01 -0.04 7.13 7.32 4reqA1 TRP 403 HH2 0.26 0.00 -0.03 -0.04 7.19 7.39 4reqA1 SER 404 H 0.12 0.52 -0.33 -0.55 8.46 8.22 4reqA1 SER 404 HA 0.20 -0.12 0.31 -0.75 4.49 4.12 4reqA1 SER 404 HB2 0.12 0.06 0.13 -0.04 3.95 4.23 4reqA1 SER 404 HB3 -0.00 0.14 0.12 -0.04 3.93 4.14 4reqA1 GLY 405 H 0.15 0.05 0.15 -0.55 8.43 8.24 4reqA1 GLY 405 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.78 4reqA1 GLY 405 HA3 0.03 0.19 0.46 -0.51 4.01 4.17 4reqA1 SER 406 H 0.23 0.86 -0.19 -0.55 8.46 8.82 4reqA1 SER 406 HA 0.22 0.03 0.47 -0.75 4.49 4.46 4reqA1 SER 406 HB2 0.48 0.13 0.14 -0.04 3.95 4.65 4reqA1 SER 406 HB3 0.35 0.17 0.16 -0.04 3.93 4.57 4reqA1 ALA 407 H 0.17 0.17 0.18 -0.55 8.40 8.37 4reqA1 ALA 407 HA 0.10 0.14 0.34 -0.75 4.34 4.16 4reqA1 ALA 407 HB3 0.02 0.03 -0.11 -0.04 1.41 1.32 4reqA1 TYR 408 H 0.15 0.14 -0.09 -0.55 8.29 7.94 4reqA1 TYR 408 HA -0.96 0.08 0.46 -0.75 4.56 3.39 4reqA1 TYR 408 HB2 -0.15 0.03 0.07 -0.04 3.06 2.96 4reqA1 TYR 408 HB3 -0.26 -0.02 0.05 -0.04 2.98 2.70 4reqA1 TYR 408 HD2 -1.08 0.01 -0.02 -0.04 7.15 6.02 4reqA1 TYR 408 HE2 -0.34 0.01 -0.06 -0.04 6.85 6.42 4reqA1 VAL 409 H -0.03 0.11 -0.26 -0.55 8.24 7.51 4reqA1 VAL 409 HA -0.32 0.01 0.32 -0.75 4.13 3.39 4reqA1 VAL 409 HB 0.12 0.13 0.01 -0.04 2.12 2.34 4reqA1 VAL 409 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 4reqA1 VAL 409 HG23 -0.18 -0.01 -0.00 -0.04 0.95 0.71 4reqA1 GLU 410 H 0.11 0.72 -0.23 -0.55 8.60 8.66 4reqA1 GLU 410 HA 0.27 0.03 0.35 -0.75 4.29 4.19 4reqA1 GLU 410 HB2 0.22 0.10 -0.02 -0.04 2.09 2.35 4reqA1 GLU 410 HB3 0.23 -0.05 -0.06 -0.04 1.99 2.07 4reqA1 GLU 410 HG2 0.21 0.13 -0.10 -0.04 2.34 2.55 4reqA1 GLU 410 HG3 0.16 0.04 -0.05 -0.04 2.34 2.45 4reqA1 GLU 411 H 0.01 0.51 -0.24 -0.55 8.60 8.34 4reqA1 GLU 411 HA 0.22 0.04 0.41 -0.75 4.29 4.21 4reqA1 GLU 411 HB2 0.06 0.04 0.14 -0.04 2.09 2.30 4reqA1 GLU 411 HB3 -0.28 0.08 0.20 -0.04 1.99 1.95 4reqA1 GLU 411 HG2 0.34 -0.03 0.02 -0.04 2.34 2.62 4reqA1 GLU 411 HG3 0.09 -0.02 -0.15 -0.04 2.34 2.22 4reqA1 LEU 412 H -0.17 0.57 -0.11 -0.55 8.37 8.11 4reqA1 LEU 412 HA -0.08 -0.02 0.33 -0.75 4.35 3.83 4reqA1 LEU 412 HB2 -0.27 0.14 0.09 -0.04 1.64 1.56 4reqA1 LEU 412 HB3 -0.19 -0.09 -0.02 -0.04 1.64 1.30 4reqA1 LEU 412 HG -0.43 0.16 -0.01 -0.04 1.64 1.32 4reqA1 LEU 412 HD13 -0.49 -0.03 -0.24 -0.04 0.93 0.13 4reqA1 LEU 412 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.67 4reqA1 THR 413 H 0.01 0.59 -0.19 -0.55 8.28 8.14 4reqA1 THR 413 HA -0.10 0.01 0.40 -0.75 4.39 3.94 4reqA1 THR 413 HB 0.19 0.17 0.19 -0.04 4.32 4.83 4reqA1 THR 413 HG23 -0.36 -0.01 -0.12 -0.04 1.22 0.68 4reqA1 TRP 414 H 0.44 0.57 -0.10 -0.55 7.97 8.34 4reqA1 TRP 414 HA 0.16 0.02 0.41 -0.75 4.62 4.46 4reqA1 TRP 414 HB2 0.35 0.09 0.13 -0.04 3.23 3.75 4reqA1 TRP 414 HB3 0.12 0.13 0.15 -0.04 3.23 3.58 4reqA1 TRP 414 HD1 0.07 0.00 -0.02 -0.04 7.22 7.23 4reqA1 TRP 414 HE1 0.04 -0.02 -0.04 -0.04 10.20 10.14 4reqA1 TRP 414 HE3 0.30 -0.03 0.08 -0.04 7.59 7.90 4reqA1 TRP 414 HZ2 0.04 -0.00 -0.02 -0.04 7.44 7.41 4reqA1 TRP 414 HZ3 0.16 0.00 0.00 -0.04 7.13 7.26 4reqA1 TRP 414 HH2 0.06 0.04 0.01 -0.04 7.19 7.26 4reqA1 ASP 415 H 0.15 0.59 -0.05 -0.55 8.40 8.55 4reqA1 ASP 415 HA -0.18 0.04 0.43 -0.75 4.63 4.16 4reqA1 ASP 415 HB2 -0.03 0.03 0.16 -0.04 2.71 2.82 4reqA1 ASP 415 HB3 -0.07 -0.07 -0.00 -0.04 2.70 2.51 4reqA1 LEU 416 H -0.06 0.76 -0.06 -0.55 8.37 8.47 4reqA1 LEU 416 HA -0.10 -0.06 0.44 -0.75 4.35 3.87 4reqA1 LEU 416 HB2 -0.13 0.21 0.09 -0.04 1.64 1.77 4reqA1 LEU 416 HB3 -0.14 -0.06 -0.05 -0.04 1.64 1.35 4reqA1 LEU 416 HG -0.12 0.06 0.01 -0.04 1.64 1.54 4reqA1 LEU 416 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.57 4reqA1 LEU 416 HD23 -0.12 -0.04 -0.09 -0.04 0.89 0.61 4reqA1 ALA 417 H -0.06 0.64 -0.11 -0.55 8.40 8.32 4reqA1 ALA 417 HA -0.05 -0.01 0.35 -0.75 4.34 3.87 4reqA1 ALA 417 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 4reqA1 ARG 418 H -0.26 0.57 -0.12 -0.55 8.46 8.10 4reqA1 ARG 418 HA -0.13 0.05 0.52 -0.75 4.34 4.02 4reqA1 ARG 418 HB2 -0.46 0.07 0.16 -0.04 1.90 1.63 4reqA1 ARG 418 HB3 -0.32 -0.04 0.04 -0.04 1.80 1.44 4reqA1 ARG 418 HG2 -0.62 -0.03 0.02 -0.04 1.67 1.01 4reqA1 ARG 418 HG3 -1.12 0.07 0.08 -0.04 1.67 0.67 4reqA1 ARG 418 HD2 -0.67 -0.03 0.00 -0.04 3.22 2.48 4reqA1 ARG 418 HD3 -2.08 -0.02 -0.01 -0.04 3.22 1.08 4reqA1 LYS 419 H -0.16 0.56 -0.06 -0.55 8.42 8.20 4reqA1 LYS 419 HA -0.22 0.04 0.42 -0.75 4.32 3.80 4reqA1 LYS 419 HB2 -0.12 0.14 0.23 -0.04 1.87 2.07 4reqA1 LYS 419 HB3 -0.14 -0.12 -0.04 -0.04 1.79 1.46 4reqA1 LYS 419 HG2 -0.15 -0.02 0.05 -0.04 1.46 1.31 4reqA1 LYS 419 HG3 -0.13 0.09 0.05 -0.04 1.46 1.43 4reqA1 LYS 419 HD2 -0.07 -0.16 -0.05 -0.04 1.69 1.37 4reqA1 LYS 419 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 4reqA1 LYS 419 HE2 -0.09 -0.03 -0.08 -0.04 2.99 2.75 4reqA1 LYS 419 HE3 -0.07 0.17 -0.21 -0.04 2.99 2.84 4reqA1 ALA 420 H -0.06 0.74 -0.03 -0.55 8.40 8.50 4reqA1 ALA 420 HA 0.08 0.02 0.45 -0.75 4.34 4.14 4reqA1 ALA 420 HB3 0.04 -0.02 0.08 -0.04 1.41 1.48 4reqA1 TRP 421 H 0.18 0.59 -0.18 -0.55 7.97 8.01 4reqA1 TRP 421 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 4reqA1 TRP 421 HB2 -0.04 0.09 0.15 -0.04 3.23 3.40 4reqA1 TRP 421 HB3 -0.08 0.10 0.14 -0.04 3.23 3.35 4reqA1 TRP 421 HD1 -0.04 0.01 -0.11 -0.04 7.22 7.04 4reqA1 TRP 421 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 4reqA1 TRP 421 HE3 0.04 -0.03 0.00 -0.04 7.59 7.56 4reqA1 TRP 421 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.40 4reqA1 TRP 421 HZ3 0.07 0.03 -0.02 -0.04 7.13 7.16 4reqA1 TRP 421 HH2 0.02 0.06 -0.09 -0.04 7.19 7.14 4reqA1 GLY 422 H -0.04 0.49 -0.21 -0.55 8.43 8.12 4reqA1 GLY 422 HA2 -0.11 0.02 0.43 -0.51 4.01 3.84 4reqA1 GLY 422 HA3 -0.15 0.09 0.32 -0.51 4.01 3.75 4reqA1 HIS 423 H -0.28 0.44 -0.10 -0.55 8.41 7.93 4reqA1 HIS 423 HA -0.04 0.02 0.44 -0.75 4.63 4.30 4reqA1 HIS 423 HB2 -0.04 0.13 0.16 -0.04 3.26 3.47 4reqA1 HIS 423 HB3 -0.01 -0.10 0.04 -0.04 3.20 3.09 4reqA1 HIS 423 HD2 -0.10 0.10 -0.19 -0.04 6.97 6.72 4reqA1 HIS 423 HE1 -0.07 0.02 -0.04 -0.04 7.75 7.61 4reqA1 ILE 424 H -0.05 0.53 -0.12 -0.55 8.25 8.05 4reqA1 ILE 424 HA -0.01 -0.05 0.44 -0.75 4.18 3.80 4reqA1 ILE 424 HB -0.37 0.18 0.16 -0.04 1.89 1.81 4reqA1 ILE 424 HG12 0.11 -0.02 0.06 -0.04 1.49 1.59 4reqA1 ILE 424 HG13 0.09 -0.05 0.10 -0.04 1.21 1.30 4reqA1 ILE 424 HG23 -0.26 -0.01 -0.10 -0.04 0.93 0.52 4reqA1 ILE 424 HD13 0.23 -0.01 -0.16 -0.04 0.88 0.91 4reqA1 GLN 425 H -0.36 0.48 -0.20 -0.55 8.47 7.84 4reqA1 GLN 425 HA -0.29 0.04 0.53 -0.75 4.36 3.89 4reqA1 GLN 425 HB2 -0.27 0.13 0.17 -0.04 2.15 2.13 4reqA1 GLN 425 HB3 -0.18 -0.03 0.02 -0.04 2.02 1.78 4reqA1 GLN 425 HG2 -0.40 -0.03 0.02 -0.04 2.40 1.94 4reqA1 GLN 425 HG3 -1.20 0.08 0.03 -0.04 2.39 1.26 4reqA1 GLN 425 HE21 0.20 -0.02 -0.02 -0.04 6.97 7.08 4reqA1 GLN 425 HE22 0.12 0.00 -0.02 -0.04 7.69 7.76 4reqA1 GLU 426 H -0.08 0.38 -0.15 -0.55 8.60 8.20 4reqA1 GLU 426 HA -0.04 0.06 0.43 -0.75 4.29 3.98 4reqA1 GLU 426 HB2 0.03 0.06 0.19 -0.04 2.09 2.34 4reqA1 GLU 426 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 4reqA1 GLU 426 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 4reqA1 GLU 426 HG3 -0.02 0.22 0.08 -0.04 2.34 2.58 4reqA1 VAL 427 H 0.00 0.63 -0.02 -0.55 8.24 8.30 4reqA1 VAL 427 HA -0.01 -0.00 0.30 -0.75 4.13 3.66 4reqA1 VAL 427 HB 0.02 0.13 0.16 -0.04 2.12 2.39 4reqA1 VAL 427 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.67 4reqA1 VAL 427 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 4reqA1 GLU 428 H -0.07 0.64 -0.18 -0.55 8.60 8.45 4reqA1 GLU 428 HA -0.03 -0.12 0.38 -0.75 4.29 3.77 4reqA1 GLU 428 HB2 -0.11 0.11 0.14 -0.04 2.09 2.19 4reqA1 GLU 428 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.94 4reqA1 GLU 428 HG2 -0.07 0.19 0.13 -0.04 2.34 2.54 4reqA1 GLU 428 HG3 -0.08 0.01 0.02 -0.04 2.34 2.26 4reqA1 LYS 429 H -0.05 0.44 -0.30 -0.55 8.42 7.96 4reqA1 LYS 429 HA -0.03 0.02 0.43 -0.75 4.32 3.98 4reqA1 LYS 429 HB2 -0.03 0.19 0.24 -0.04 1.87 2.22 4reqA1 LYS 429 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 4reqA1 VAL 430 H -0.03 0.39 -0.16 -0.55 8.24 7.89 4reqA1 VAL 430 HA -0.02 0.05 0.53 -0.75 4.13 3.94 4reqA1 VAL 430 HB -0.02 0.18 0.16 -0.04 2.12 2.39 4reqA1 VAL 430 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 4reqA1 VAL 430 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 4reqA1 GLY 431 H -0.02 0.38 -0.39 -0.55 8.43 7.85 4reqA1 GLY 431 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 4reqA1 GLY 431 HA3 -0.02 0.11 0.79 -0.51 4.01 4.38 4reqA1 GLY 432 H -0.03 0.40 -0.07 -0.55 8.43 8.18 4reqA1 GLY 432 HA2 -0.01 0.03 0.19 -0.51 4.01 3.71 4reqA1 GLY 432 HA3 -0.02 0.17 0.85 -0.51 4.01 4.50 4reqA1 MET 433 H -0.04 0.21 0.08 -0.55 8.47 8.18 4reqA1 MET 433 HA -0.10 0.13 0.50 -0.75 4.52 4.29 4reqA1 MET 433 HB2 -0.07 0.06 0.00 -0.04 2.15 2.10 4reqA1 MET 433 HB3 -0.10 -0.01 -0.08 -0.04 2.03 1.79 4reqA1 MET 433 HG2 -0.01 0.00 -0.08 -0.04 2.63 2.51 4reqA1 MET 433 HG3 -0.02 0.10 -0.05 -0.04 2.56 2.55 4reqA1 MET 433 HE3 -0.53 -0.01 -0.02 -0.04 2.10 1.50 4reqA1 ALA 434 H -0.09 0.17 -0.04 -0.55 8.40 7.90 4reqA1 ALA 434 HA -0.11 0.03 0.41 -0.75 4.34 3.91 4reqA1 ALA 434 HB3 -0.10 0.04 0.08 -0.04 1.41 1.39 4reqA1 LYS 435 H -0.07 0.19 -0.30 -0.55 8.42 7.68 4reqA1 LYS 435 HA -0.08 0.04 0.39 -0.75 4.32 3.91 4reqA1 LYS 435 HB2 -0.05 0.05 -0.17 -0.04 1.87 1.66 4reqA1 LYS 435 HB3 -0.05 0.13 -0.05 -0.04 1.79 1.78 4reqA1 LYS 435 HG2 -0.05 0.02 0.03 -0.04 1.46 1.43 4reqA1 LYS 435 HG3 -0.06 -0.12 -0.02 -0.04 1.46 1.21 4reqA1 ALA 436 H -0.08 0.26 -0.33 -0.55 8.40 7.70 4reqA1 ALA 436 HA -0.07 0.05 0.44 -0.75 4.34 4.01 4reqA1 ALA 436 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.36 4reqA1 ILE 437 H -0.12 0.74 -0.04 -0.55 8.25 8.28 4reqA1 ILE 437 HA -0.10 -0.09 0.41 -0.75 4.18 3.65 4reqA1 ILE 437 HB -0.10 0.07 0.15 -0.04 1.89 1.96 4reqA1 ILE 437 HG12 -0.13 -0.10 -0.00 -0.04 1.49 1.22 4reqA1 ILE 437 HG13 -0.16 0.08 0.06 -0.04 1.21 1.15 4reqA1 ILE 437 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 4reqA1 ILE 437 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 4reqA1 GLU 438 H -0.12 0.48 -0.12 -0.55 8.60 8.30 4reqA1 GLU 438 HA -0.10 -0.01 0.37 -0.75 4.29 3.79 4reqA1 LYS 439 H -0.06 0.39 -0.15 -0.55 8.42 8.05 4reqA1 LYS 439 HA -0.03 0.06 0.38 -0.75 4.32 3.97 4reqA1 LYS 439 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 4reqA1 LYS 439 HB3 -0.03 -0.06 0.11 -0.04 1.79 1.78 4reqA1 LYS 439 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 4reqA1 LYS 439 HG3 -0.04 0.17 0.11 -0.04 1.46 1.66 4reqA1 LYS 439 HD2 -0.03 0.02 0.01 -0.04 1.69 1.66 4reqA1 LYS 439 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 4reqA1 LYS 439 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 4reqA1 LYS 439 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 4reqA1 GLY 440 H -0.04 0.42 -0.40 -0.55 8.43 7.86 4reqA1 GLY 440 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 4reqA1 GLY 440 HA3 -0.01 0.07 0.42 -0.51 4.01 3.99 4reqA1 ILE 441 H -0.04 0.23 -0.20 -0.55 8.25 7.69 4reqA1 ILE 441 HA -0.01 0.05 0.34 -0.75 4.18 3.81 4reqA1 ILE 441 HB -0.03 0.04 0.08 -0.04 1.89 1.94 4reqA1 ILE 441 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.40 4reqA1 ILE 441 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.16 4reqA1 ILE 441 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.79 4reqA1 ILE 441 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 4reqA1 PRO 442 HA 0.08 0.00 0.30 -0.51 4.44 4.32 4reqA1 PRO 442 HB2 -0.19 0.02 0.01 -0.04 2.28 2.08 4reqA1 PRO 442 HB3 -0.80 -0.01 0.00 -0.04 2.02 1.17 4reqA1 PRO 442 HG2 -0.26 0.05 -0.25 -0.04 2.03 1.53 4reqA1 PRO 442 HG3 -0.44 0.02 -0.06 -0.04 2.03 1.52 4reqA1 PRO 442 HD2 -0.09 0.22 -0.10 -0.04 3.68 3.67 4reqA1 PRO 442 HD3 -0.09 0.12 0.05 -0.04 3.65 3.69 4reqA1 LYS 443 H -0.02 0.20 -0.19 -0.55 8.42 7.85 4reqA1 LYS 443 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 4reqA1 LYS 443 HB2 0.02 0.10 0.21 -0.04 1.87 2.16 4reqA1 LYS 443 HB3 0.01 0.12 0.13 -0.04 1.79 2.01 4reqA1 LYS 443 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 4reqA1 LYS 443 HG3 0.02 -0.08 0.13 -0.04 1.46 1.48 4reqA1 LYS 443 HD2 0.05 0.23 0.13 -0.04 1.69 2.06 4reqA1 LYS 443 HD3 0.03 0.01 0.07 -0.04 1.68 1.75 4reqA1 LYS 443 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 4reqA1 LYS 443 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 4reqA1 MET 444 H 0.00 0.49 -0.10 -0.55 8.47 8.32 4reqA1 MET 444 HA 0.00 -0.01 0.44 -0.75 4.52 4.20 4reqA1 MET 444 HB2 0.00 0.07 0.12 -0.04 2.15 2.29 4reqA1 MET 444 HB3 0.00 -0.10 0.01 -0.04 2.03 1.90 4reqA1 MET 444 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.52 4reqA1 MET 444 HG3 0.00 0.35 0.09 -0.04 2.56 2.96 4reqA1 MET 444 HE3 0.00 -0.03 -0.27 -0.04 2.10 1.77 4reqA1 ARG 445 H 0.03 0.72 -0.03 -0.55 8.46 8.62 4reqA1 ARG 445 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 4reqA1 ARG 445 HB2 0.05 0.03 0.03 -0.04 1.90 1.97 4reqA1 ARG 445 HB3 0.11 0.19 0.18 -0.04 1.80 2.25 4reqA1 ARG 445 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 4reqA1 ARG 445 HG3 -0.06 -0.07 -0.13 -0.04 1.67 1.36 4reqA1 ARG 445 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 4reqA1 ARG 445 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 4reqA1 ILE 446 H 0.04 0.60 -0.08 -0.55 8.25 8.27 4reqA1 ILE 446 HA -0.05 -0.10 0.28 -0.75 4.18 3.56 4reqA1 ILE 446 HB 0.02 0.21 0.13 -0.04 1.89 2.22 4reqA1 ILE 446 HG12 0.00 -0.15 -0.05 -0.04 1.49 1.24 4reqA1 ILE 446 HG13 0.15 0.15 0.00 -0.04 1.21 1.46 4reqA1 ILE 446 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.58 4reqA1 ILE 446 HD13 0.15 -0.03 -0.13 -0.04 0.88 0.83 4reqA1 GLU 447 H -0.01 0.66 -0.04 -0.55 8.60 8.67 4reqA1 GLU 447 HA -0.03 0.04 0.43 -0.75 4.29 3.97 4reqA1 GLU 447 HB2 -0.01 0.09 0.19 -0.04 2.09 2.32 4reqA1 GLU 447 HB3 -0.01 -0.11 0.05 -0.04 1.99 1.89 4reqA1 GLU 447 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 4reqA1 GLU 447 HG3 -0.01 0.09 0.08 -0.04 2.34 2.46 4reqA1 GLU 448 H -0.01 0.61 -0.17 -0.55 8.60 8.48 4reqA1 GLU 448 HA 0.00 -0.09 0.42 -0.75 4.29 3.86 4reqA1 GLU 448 HB2 -0.02 0.15 0.21 -0.04 2.09 2.39 4reqA1 GLU 448 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 4reqA1 GLU 448 HG2 0.00 -0.12 0.03 -0.04 2.34 2.22 4reqA1 GLU 448 HG3 -0.00 0.26 0.10 -0.04 2.34 2.65 4reqA1 ALA 449 H -0.04 0.50 -0.11 -0.55 8.40 8.20 4reqA1 ALA 449 HA -0.05 -0.05 0.43 -0.75 4.34 3.91 4reqA1 ALA 449 HB3 -0.09 0.05 0.12 -0.04 1.41 1.46 4reqA1 ALA 450 H -0.07 0.56 -0.07 -0.55 8.40 8.27 4reqA1 ALA 450 HA -0.15 -0.03 0.44 -0.75 4.34 3.85 4reqA1 ALA 450 HB3 -0.09 0.06 0.17 -0.04 1.41 1.50 4reqA1 ALA 451 H 0.01 0.58 -0.16 -0.55 8.40 8.28 4reqA1 ALA 451 HA 0.14 -0.01 0.51 -0.75 4.34 4.23 4reqA1 ALA 451 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 4reqA1 ARG 452 H 0.02 0.64 -0.02 -0.55 8.46 8.55 4reqA1 ARG 452 HA -0.01 -0.00 0.30 -0.75 4.34 3.87 4reqA1 ARG 452 HB2 -0.02 0.10 0.21 -0.04 1.90 2.15 4reqA1 ARG 452 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.72 4reqA1 ARG 452 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.63 4reqA1 ARG 452 HG3 -0.01 0.14 0.04 -0.04 1.67 1.81 4reqA1 ARG 452 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 4reqA1 ARG 452 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 4reqA1 THR 453 H -0.00 0.64 -0.08 -0.55 8.28 8.29 4reqA1 THR 453 HA 0.06 -0.05 0.38 -0.75 4.39 4.03 4reqA1 THR 453 HB -0.03 0.13 0.12 -0.04 4.32 4.49 4reqA1 THR 453 HG23 0.15 -0.03 -0.10 -0.04 1.22 1.20 4reqA1 GLN 454 H 0.12 0.56 -0.15 -0.55 8.47 8.44 4reqA1 GLN 454 HA 0.20 -0.02 0.43 -0.75 4.36 4.21 4reqA1 GLN 454 HB2 0.16 0.14 0.18 -0.04 2.15 2.59 4reqA1 GLN 454 HB3 0.34 0.05 0.15 -0.04 2.02 2.52 4reqA1 GLN 454 HG2 0.09 -0.03 -0.02 -0.04 2.40 2.40 4reqA1 GLN 454 HG3 0.26 -0.08 -0.03 -0.04 2.39 2.49 4reqA1 GLN 454 HE21 0.11 -0.00 -0.03 -0.04 6.97 7.01 4reqA1 GLN 454 HE22 0.12 -0.05 0.03 -0.04 7.69 7.74 4reqA1 ALA 455 H 0.06 0.67 -0.06 -0.55 8.40 8.52 4reqA1 ALA 455 HA -0.35 -0.07 0.46 -0.75 4.34 3.63 4reqA1 ALA 455 HB3 -0.41 0.02 0.17 -0.04 1.41 1.15 4reqA1 ARG 456 H 0.00 0.60 -0.04 -0.55 8.46 8.46 4reqA1 ARG 456 HA -0.00 -0.02 0.41 -0.75 4.34 3.98 4reqA1 ARG 456 HB2 0.07 0.14 0.16 -0.04 1.90 2.23 4reqA1 ARG 456 HB3 0.05 -0.13 0.02 -0.04 1.80 1.71 4reqA1 ARG 456 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 4reqA1 ARG 456 HG3 0.00 0.21 0.07 -0.04 1.67 1.91 4reqA1 ARG 456 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 4reqA1 ARG 456 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.16 4reqA1 ILE 457 H 0.10 0.57 -0.07 -0.55 8.25 8.29 4reqA1 ILE 457 HA 0.05 0.20 0.52 -0.75 4.18 4.20 4reqA1 ILE 457 HB 0.12 0.02 0.11 -0.04 1.89 2.10 4reqA1 ILE 457 HG12 0.12 0.02 -0.05 -0.04 1.49 1.54 4reqA1 ILE 457 HG13 0.19 0.28 0.07 -0.04 1.21 1.71 4reqA1 ILE 457 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.82 4reqA1 ILE 457 HD13 0.27 -0.04 -0.08 -0.04 0.88 0.99 4reqA1 ASP 458 H 0.09 0.74 0.06 -0.55 8.40 8.74 4reqA1 ASP 458 HA 0.06 0.01 0.42 -0.75 4.63 4.37 4reqA1 ASP 458 HB2 0.15 0.10 0.20 -0.04 2.71 3.11 4reqA1 ASP 458 HB3 0.13 -0.14 0.10 -0.04 2.70 2.75 4reqA1 SER 459 H 0.01 0.65 -0.04 -0.55 8.46 8.52 4reqA1 SER 459 HA 0.01 -0.03 0.54 -0.75 4.49 4.25 4reqA1 SER 459 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 4reqA1 SER 459 HB3 -0.04 -0.00 0.15 -0.04 3.93 4.00 4reqA1 GLY 460 H 0.01 0.34 -0.28 -0.55 8.43 7.95 4reqA1 GLY 460 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 4reqA1 GLY 460 HA3 -0.01 0.15 0.80 -0.51 4.01 4.44 4reqA1 ARG 461 H 0.00 0.10 -0.08 -0.55 8.46 7.94 4reqA1 ARG 461 HA 0.01 0.02 0.32 -0.75 4.34 3.94 4reqA1 ARG 461 HB2 0.02 -0.04 0.15 -0.04 1.90 1.99 4reqA1 ARG 461 HB3 0.03 -0.03 0.03 -0.04 1.80 1.78 4reqA1 GLN 462 H 0.04 0.36 -0.23 -0.55 8.47 8.09 4reqA1 GLN 462 HA 0.05 0.13 0.73 -0.75 4.36 4.52 4reqA1 GLN 462 HB2 0.09 -0.06 -0.03 -0.04 2.15 2.12 4reqA1 GLN 462 HB3 0.09 -0.04 -0.13 -0.04 2.02 1.89 4reqA1 GLN 462 HG2 0.10 0.16 -0.20 -0.04 2.40 2.41 4reqA1 GLN 462 HG3 0.12 -0.02 0.01 -0.04 2.39 2.45 4reqA1 GLN 462 HE21 0.35 -0.07 -0.03 -0.04 6.97 7.18 4reqA1 GLN 462 HE22 0.22 0.06 -0.05 -0.04 7.69 7.88 4reqA1 PRO 463 HA -0.03 0.10 0.38 -0.51 4.44 4.38 4reqA1 PRO 463 HB2 -0.02 -0.08 -0.05 -0.04 2.28 2.09 4reqA1 PRO 463 HB3 -0.06 -0.00 0.02 -0.04 2.02 1.94 4reqA1 PRO 463 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 4reqA1 PRO 463 HG3 -0.03 0.15 0.04 -0.04 2.03 2.15 4reqA1 PRO 463 HD2 0.02 -0.04 0.20 -0.04 3.68 3.83 4reqA1 PRO 463 HD3 0.01 0.48 0.35 -0.04 3.65 4.45 4reqA1 LEU 464 H -0.05 0.16 -0.06 -0.55 8.37 7.87 4reqA1 LEU 464 HA -0.04 0.11 0.62 -0.75 4.35 4.30 4reqA1 LEU 464 HB2 -0.04 0.16 -0.15 -0.04 1.64 1.56 4reqA1 LEU 464 HB3 -0.04 -0.14 0.14 -0.04 1.64 1.56 4reqA1 LEU 464 HG -0.08 -0.05 -0.11 -0.04 1.64 1.37 4reqA1 LEU 464 HD13 -0.13 0.01 0.02 -0.04 0.93 0.79 4reqA1 LEU 464 HD23 -0.17 0.01 -0.06 -0.04 0.89 0.63 4reqA1 ILE 465 H -0.01 0.17 0.02 -0.55 8.25 7.88 4reqA1 ILE 465 HA -0.01 0.14 0.52 -0.75 4.18 4.08 4reqA1 ILE 465 HB 0.03 -0.01 0.12 -0.04 1.89 1.98 4reqA1 ILE 465 HG12 0.02 -0.02 0.03 -0.04 1.49 1.49 4reqA1 ILE 465 HG13 0.06 0.03 0.02 -0.04 1.21 1.28 4reqA1 ILE 465 HG23 0.13 0.02 -0.00 -0.04 0.93 1.04 4reqA1 ILE 465 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 4reqA1 GLY 466 H 0.03 0.67 0.26 -0.55 8.43 8.84 4reqA1 GLY 466 HA2 0.04 0.17 0.15 -0.51 4.01 3.86 4reqA1 GLY 466 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 4reqA1 VAL 467 H -0.02 0.38 -0.31 -0.55 8.24 7.73 4reqA1 VAL 467 HA -0.01 0.13 0.86 -0.75 4.13 4.35 4reqA1 VAL 467 HB -0.04 0.01 0.11 -0.04 2.12 2.16 4reqA1 VAL 467 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 4reqA1 VAL 467 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 4reqA1 ASN 468 H -0.04 0.33 0.21 -0.55 8.53 8.48 4reqA1 ASN 468 HA -0.02 0.26 0.96 -0.75 4.76 5.21 4reqA1 ASN 468 HB2 -0.02 0.05 0.17 -0.04 2.88 3.04 4reqA1 ASN 468 HB3 -0.01 0.06 0.01 -0.04 2.79 2.81 4reqA1 ASN 468 HD21 -0.00 0.43 0.09 -0.04 7.03 7.51 4reqA1 ASN 468 HD22 0.00 0.53 0.18 -0.04 7.74 8.42 4reqA1 LYS 469 H -0.08 0.17 -0.13 -0.55 8.42 7.83 4reqA1 LYS 469 HA -0.23 0.11 0.55 -0.75 4.32 4.00 4reqA1 LYS 469 HB2 -0.20 0.19 -0.24 -0.04 1.87 1.58 4reqA1 LYS 469 HB3 -0.22 -0.14 -0.08 -0.04 1.79 1.31 4reqA1 LYS 469 HG2 -0.99 -0.05 -0.15 -0.04 1.46 0.23 4reqA1 LYS 469 HG3 -0.92 -0.01 0.04 -0.04 1.46 0.54 4reqA1 LYS 469 HD2 -0.22 0.14 0.00 -0.04 1.69 1.56 4reqA1 LYS 469 HD3 -0.21 -0.07 -0.05 -0.04 1.68 1.31 4reqA1 LYS 469 HE2 -0.30 -0.05 -0.02 -0.04 2.99 2.58 4reqA1 LYS 469 HE3 -0.27 0.02 0.01 -0.04 2.99 2.70 4reqA1 TYR 470 H -0.17 0.22 0.09 -0.55 8.29 7.88 4reqA1 TYR 470 HA -0.00 0.08 0.31 -0.75 4.56 4.20 4reqA1 TYR 470 HB2 0.00 -0.02 0.16 -0.04 3.06 3.16 4reqA1 TYR 470 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 4reqA1 TYR 470 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 4reqA1 TYR 470 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 4reqA1 ARG 471 H 0.04 0.04 -0.19 -0.55 8.46 7.80 4reqA1 ARG 471 HA 0.03 0.09 0.20 -0.75 4.34 3.90 4reqA1 ARG 471 HB2 0.01 -0.10 -0.04 -0.04 1.90 1.73 4reqA1 ARG 471 HB3 0.01 0.18 -0.20 -0.04 1.80 1.74 4reqA1 ARG 471 HG2 -0.00 -0.03 -0.41 -0.04 1.67 1.19 4reqA1 ARG 471 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.49 4reqA1 ARG 471 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 4reqA1 ARG 471 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 4reqA1 LEU 472 H 0.03 0.12 0.14 -0.55 8.37 8.11 4reqA1 LEU 472 HA 0.03 0.10 0.54 -0.75 4.35 4.26 4reqA1 LEU 472 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.53 4reqA1 LEU 472 HB3 0.03 0.05 -0.03 -0.04 1.64 1.66 4reqA1 LEU 472 HG 0.04 0.01 0.08 -0.04 1.64 1.73 4reqA1 LEU 472 HD13 0.05 -0.02 0.09 -0.04 0.93 1.01 4reqA1 LEU 472 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 4reqA1 GLU 473 H 0.01 0.09 0.12 -0.55 8.60 8.28 4reqA1 HIS 474 H 0.08 0.12 0.04 -0.55 8.41 8.11 4reqA1 HIS 474 HA 0.02 0.25 0.93 -0.75 4.63 5.08 4reqA1 HIS 474 HB2 0.01 -0.05 0.00 -0.04 3.26 3.18 4reqA1 HIS 474 HB3 0.01 0.06 -0.02 -0.04 3.20 3.20 4reqA1 HIS 474 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 4reqA1 HIS 474 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 4reqA1 GLU 475 H 0.10 0.18 0.10 -0.55 8.60 8.44 4reqA1 GLU 475 HA 0.06 0.07 0.67 -0.75 4.29 4.33 4reqA1 GLU 475 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 4reqA1 GLU 475 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 4reqA1 GLU 475 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 4reqA1 GLU 475 HG3 0.03 0.05 0.08 -0.04 2.34 2.46 4reqA1 PRO 476 HA 0.02 0.09 0.43 -0.51 4.44 4.48 4reqA1 PRO 476 HB2 0.04 0.07 -0.03 -0.04 2.28 2.33 4reqA1 PRO 476 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 4reqA1 PRO 476 HG2 0.07 -0.06 0.10 -0.04 2.03 2.10 4reqA1 PRO 476 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 4reqA1 PRO 476 HD2 0.06 -0.04 0.27 -0.04 3.68 3.93 4reqA1 PRO 476 HD3 0.05 0.30 0.39 -0.04 3.65 4.35 4reqA1 PRO 477 HA -0.01 0.05 0.43 -0.51 4.44 4.40 4reqA1 PRO 477 HB2 -0.01 -0.02 -0.08 -0.04 2.28 2.12 4reqA1 PRO 477 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 4reqA1 PRO 477 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 4reqA1 PRO 477 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 4reqA1 PRO 477 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 4reqA1 PRO 477 HD3 -0.00 0.18 0.22 -0.04 3.65 4.01 4reqA1 LEU 478 H -0.02 0.17 0.18 -0.55 8.37 8.16 4reqA1 LEU 478 HA 0.02 0.17 0.95 -0.75 4.35 4.74 4reqA1 LEU 478 HB2 0.02 0.10 -0.09 -0.04 1.64 1.63 4reqA1 LEU 478 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.64 4reqA1 LEU 478 HG 0.00 0.06 -0.40 -0.04 1.64 1.25 4reqA1 LEU 478 HD13 0.04 -0.04 0.00 -0.04 0.93 0.89 4reqA1 LEU 478 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.74 4reqA1 ASP 479 H 0.00 0.16 0.09 -0.55 8.40 8.10 4reqA1 ASP 479 HA -0.02 0.09 0.57 -0.75 4.63 4.52 4reqA1 ASP 479 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.79 4reqA1 ASP 479 HB3 -0.02 0.00 -0.00 -0.04 2.70 2.64 4reqA1 VAL 480 H -0.03 0.20 0.19 -0.55 8.24 8.05 4reqA1 VAL 480 HA -0.02 0.20 1.11 -0.75 4.13 4.66 4reqA1 VAL 480 HB -0.03 0.15 -0.11 -0.04 2.12 2.09 4reqA1 VAL 480 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 4reqA1 VAL 480 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.86 4reqA1 LEU 481 H -0.07 0.23 0.05 -0.55 8.37 8.04 4reqA1 LEU 481 HA -0.10 0.03 0.40 -0.75 4.35 3.92 4reqA1 LEU 481 HB2 -0.24 0.01 -0.08 -0.04 1.64 1.30 4reqA1 LEU 481 HB3 -0.16 0.10 -0.01 -0.04 1.64 1.52 4reqA1 LEU 481 HG -0.15 -0.06 -0.53 -0.04 1.64 0.86 4reqA1 LEU 481 HD13 -0.22 -0.04 -0.07 -0.04 0.93 0.57 4reqA1 LEU 481 HD23 -0.58 -0.01 -0.14 -0.04 0.89 0.12 4reqA1 LYS 482 H -0.06 0.20 0.19 -0.55 8.42 8.20 4reqA1 LYS 482 HA -0.02 0.17 0.88 -0.75 4.32 4.60 4reqA1 LYS 482 HB2 -0.02 0.04 -0.04 -0.04 1.87 1.82 4reqA1 LYS 482 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.81 4reqA1 LYS 482 HG2 -0.01 -0.01 -0.29 -0.04 1.46 1.11 4reqA1 LYS 482 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 4reqA1 LYS 482 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 4reqA1 LYS 482 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 4reqA1 LYS 482 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 4reqA1 LYS 482 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 4reqA1 VAL 483 H -0.00 0.21 0.17 -0.55 8.24 8.07 4reqA1 VAL 483 HA 0.03 0.12 0.74 -0.75 4.13 4.26 4reqA1 VAL 483 HB 0.03 0.03 0.15 -0.04 2.12 2.29 4reqA1 VAL 483 HG13 0.05 0.04 -0.19 -0.04 0.97 0.82 4reqA1 VAL 483 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 4reqA1 ASP 484 H 0.02 0.17 0.13 -0.55 8.40 8.17 4reqA1 ASP 484 HA -0.00 0.21 0.83 -0.75 4.63 4.91 4reqA1 ASP 484 HB2 0.00 0.13 0.07 -0.04 2.71 2.87 4reqA1 ASP 484 HB3 0.00 -0.05 0.21 -0.04 2.70 2.82 4reqA1 ASN 485 H -0.01 0.33 0.08 -0.55 8.53 8.38 4reqA1 ASN 485 HA 0.01 0.10 0.37 -0.75 4.76 4.48 4reqA1 ASN 485 HB2 -0.01 0.10 0.11 -0.04 2.88 3.04 4reqA1 ASN 485 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.85 4reqA1 ASN 485 HD21 0.01 0.34 0.16 -0.04 7.03 7.50 4reqA1 ASN 485 HD22 0.01 0.19 -0.03 -0.04 7.74 7.87 4reqA1 SER 486 H -0.01 0.12 -0.09 -0.55 8.46 7.94 4reqA1 SER 486 HA -0.00 0.09 0.40 -0.75 4.49 4.22 4reqA1 SER 486 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 4reqA1 SER 486 HB3 -0.01 0.03 0.09 -0.04 3.93 4.01 4reqA1 THR 487 H -0.00 0.16 -0.22 -0.55 8.28 7.67 4reqA1 THR 487 HA -0.00 0.12 0.56 -0.75 4.39 4.32 4reqA1 THR 487 HB -0.00 0.03 0.08 -0.04 4.32 4.39 4reqA1 THR 487 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 4reqA1 VAL 488 H 0.00 0.44 -0.06 -0.55 8.24 8.08 4reqA1 VAL 488 HA -0.01 -0.02 0.33 -0.75 4.13 3.68 4reqA1 VAL 488 HB 0.01 0.16 -0.00 -0.04 2.12 2.25 4reqA1 VAL 488 HG13 -0.01 -0.05 -0.14 -0.04 0.97 0.73 4reqA1 VAL 488 HG23 0.01 0.08 0.03 -0.04 0.95 1.02 4reqA1 LEU 489 H 0.00 0.59 -0.03 -0.55 8.37 8.38 4reqA1 LEU 489 HA 0.01 -0.03 0.35 -0.75 4.35 3.91 4reqA1 LEU 489 HB2 0.00 0.17 0.14 -0.04 1.64 1.92 4reqA1 LEU 489 HB3 0.00 0.06 0.11 -0.04 1.64 1.78 4reqA1 LEU 489 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 4reqA1 LEU 489 HD13 0.00 -0.02 0.09 -0.04 0.93 0.96 4reqA1 LEU 489 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 4reqA1 ALA 490 H 0.00 0.45 -0.16 -0.55 8.40 8.15 4reqA1 ALA 490 HA 0.00 0.01 0.40 -0.75 4.34 4.00 4reqA1 ALA 490 HB3 0.00 0.03 0.12 -0.04 1.41 1.51 4reqA1 GLU 491 H -0.00 0.53 -0.12 -0.55 8.60 8.46 4reqA1 GLU 491 HA 0.00 0.03 0.40 -0.75 4.29 3.97 4reqA1 GLU 491 HB2 -0.01 0.07 0.20 -0.04 2.09 2.31 4reqA1 GLU 491 HB3 -0.01 -0.09 0.03 -0.04 1.99 1.89 4reqA1 GLU 491 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 4reqA1 GLU 491 HG3 -0.01 0.35 0.14 -0.04 2.34 2.78 4reqA1 GLN 492 H 0.01 0.65 -0.05 -0.55 8.47 8.53 4reqA1 GLN 492 HA 0.03 -0.06 0.45 -0.75 4.36 4.02 4reqA1 GLN 492 HB2 0.01 0.19 0.11 -0.04 2.15 2.42 4reqA1 GLN 492 HB3 0.02 -0.17 0.00 -0.04 2.02 1.84 4reqA1 GLN 492 HG2 0.01 0.14 -0.00 -0.04 2.40 2.51 4reqA1 GLN 492 HG3 0.02 -0.11 -0.04 -0.04 2.39 2.22 4reqA1 GLN 492 HE21 0.03 -0.04 0.03 -0.04 6.97 6.95 4reqA1 GLN 492 HE22 0.03 -0.11 -0.13 -0.04 7.69 7.44 4reqA1 LYS 493 H 0.01 0.73 -0.05 -0.55 8.42 8.56 4reqA1 LYS 493 HA 0.01 -0.10 0.32 -0.75 4.32 3.79 4reqA1 LYS 493 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 4reqA1 LYS 493 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 4reqA1 LYS 493 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 4reqA1 LYS 493 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 4reqA1 LYS 493 HD2 0.00 -0.02 -0.16 -0.04 1.69 1.48 4reqA1 LYS 493 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 4reqA1 LYS 493 HE2 0.00 0.03 0.01 -0.04 2.99 2.98 4reqA1 LYS 493 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 4reqA1 ALA 494 H 0.01 0.62 -0.08 -0.55 8.40 8.41 4reqA1 ALA 494 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 4reqA1 ALA 494 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 4reqA1 LYS 495 H 0.04 0.50 -0.12 -0.55 8.42 8.29 4reqA1 LYS 495 HA 0.12 0.05 0.52 -0.75 4.32 4.25 4reqA1 LYS 495 HB2 0.07 0.09 0.21 -0.04 1.87 2.20 4reqA1 LYS 495 HB3 0.20 -0.13 0.04 -0.04 1.79 1.86 4reqA1 LYS 495 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 4reqA1 LYS 495 HG3 0.04 0.30 0.07 -0.04 1.46 1.82 4reqA1 LYS 495 HD2 0.08 -0.12 -0.01 -0.04 1.69 1.60 4reqA1 LYS 495 HD3 0.07 0.02 -0.04 -0.04 1.68 1.69 4reqA1 LYS 495 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 4reqA1 LYS 495 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.87 4reqA1 LEU 496 H 0.04 0.54 -0.05 -0.55 8.37 8.35 4reqA1 LEU 496 HA -0.00 -0.01 0.49 -0.75 4.35 4.07 4reqA1 LEU 496 HB2 0.02 0.18 0.12 -0.04 1.64 1.92 4reqA1 LEU 496 HB3 0.00 -0.01 0.03 -0.04 1.64 1.63 4reqA1 LEU 496 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 4reqA1 LEU 496 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 4reqA1 LEU 496 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 4reqA1 VAL 497 H 0.03 0.36 -0.19 -0.55 8.24 7.90 4reqA1 VAL 497 HA 0.01 0.05 0.45 -0.75 4.13 3.89 4reqA1 VAL 497 HB 0.03 0.07 0.18 -0.04 2.12 2.35 4reqA1 VAL 497 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 4reqA1 VAL 497 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 4reqA1 LYS 498 H 0.06 0.44 -0.03 -0.55 8.42 8.34 4reqA1 LYS 498 HA 0.06 0.03 0.39 -0.75 4.32 4.05 4reqA1 LYS 498 HB2 0.07 0.04 0.19 -0.04 1.87 2.13 4reqA1 LYS 498 HB3 0.19 0.09 0.27 -0.04 1.79 2.30 4reqA1 LYS 498 HG2 0.20 -0.00 -0.14 -0.04 1.46 1.48 4reqA1 LYS 498 HG3 0.06 -0.00 0.04 -0.04 1.46 1.51 4reqA1 LYS 498 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 4reqA1 LYS 498 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.56 4reqA1 LYS 498 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 4reqA1 LYS 498 HE3 -0.18 -0.02 -0.00 -0.04 2.99 2.75 4reqA1 LEU 499 H 0.15 0.61 0.03 -0.55 8.37 8.61 4reqA1 LEU 499 HA -0.05 0.00 0.33 -0.75 4.35 3.89 4reqA1 LEU 499 HB2 -0.45 -0.02 0.13 -0.04 1.64 1.27 4reqA1 LEU 499 HB3 -0.14 -0.00 0.11 -0.04 1.64 1.57 4reqA1 LEU 499 HG -0.26 0.09 -0.03 -0.04 1.64 1.40 4reqA1 LEU 499 HD13 -0.94 -0.04 0.02 -0.04 0.93 -0.07 4reqA1 LEU 499 HD23 -0.17 0.03 -0.07 -0.04 0.89 0.63 4reqA1 ARG 500 H -0.01 0.42 -0.26 -0.55 8.46 8.06 4reqA1 ARG 500 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 4reqA1 ARG 500 HB2 -0.00 0.15 0.23 -0.04 1.90 2.24 4reqA1 ARG 500 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 4reqA1 ARG 500 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.62 4reqA1 ARG 500 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.69 4reqA1 ARG 500 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 4reqA1 ARG 500 HD3 -0.01 -0.10 0.01 -0.04 3.22 3.07 4reqA1 ALA 501 H 0.02 0.49 -0.07 -0.55 8.40 8.30 4reqA1 ALA 501 HA 0.01 0.00 0.51 -0.75 4.34 4.10 4reqA1 ALA 501 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 4reqA1 GLU 502 H 0.04 0.57 0.06 -0.55 8.60 8.73 4reqA1 GLU 502 HA 0.03 0.04 0.51 -0.75 4.29 4.12 4reqA1 GLU 502 HB2 0.12 0.01 0.04 -0.04 2.09 2.21 4reqA1 GLU 502 HB3 0.09 -0.06 0.01 -0.04 1.99 1.99 4reqA1 ARG 503 H -0.01 0.40 -0.18 -0.55 8.46 8.12 4reqA1 ARG 503 HA -0.00 0.06 0.68 -0.75 4.34 4.33 4reqA1 ARG 503 HB2 -0.03 0.01 0.10 -0.04 1.90 1.94 4reqA1 ARG 503 HB3 -0.05 0.00 0.11 -0.04 1.80 1.82 4reqA1 ARG 503 HG2 -0.03 0.16 0.06 -0.04 1.67 1.82 4reqA1 ARG 503 HG3 -0.02 -0.13 -0.41 -0.04 1.67 1.07 4reqA1 ARG 503 HD2 -0.05 0.01 -0.12 -0.04 3.22 3.02 4reqA1 ARG 503 HD3 -0.07 0.02 -0.11 -0.04 3.22 3.01 4reqA1 ASP 504 H -0.01 0.17 0.18 -0.55 8.40 8.19 4reqA1 ASP 504 HA -0.01 0.20 0.67 -0.75 4.63 4.74 4reqA1 ASP 504 HB2 -0.01 0.11 0.14 -0.04 2.71 2.92 4reqA1 ASP 504 HB3 -0.01 -0.02 0.27 -0.04 2.70 2.90 4reqA1 PRO 505 HA -0.02 0.05 0.34 -0.51 4.44 4.31 4reqA1 PRO 505 HB2 -0.01 -0.00 -0.00 -0.04 2.28 2.22 4reqA1 PRO 505 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 4reqA1 PRO 505 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 4reqA1 PRO 505 HG3 -0.01 0.15 0.10 -0.04 2.03 2.23 4reqA1 PRO 505 HD2 -0.01 0.01 0.27 -0.04 3.68 3.90 4reqA1 PRO 505 HD3 -0.01 0.64 0.37 -0.04 3.65 4.61 4reqA1 GLU 506 H -0.01 0.13 -0.19 -0.55 8.60 7.98 4reqA1 LYS 507 H -0.02 0.12 -0.03 -0.55 8.42 7.94 4reqA1 LYS 507 HA -0.02 0.03 0.33 -0.75 4.32 3.90 4reqA1 LYS 507 HB2 -0.02 0.14 0.19 -0.04 1.87 2.14 4reqA1 LYS 507 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 4reqA1 LYS 507 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 4reqA1 LYS 507 HG3 -0.02 -0.08 0.09 -0.04 1.46 1.41 4reqA1 LYS 507 HD2 -0.01 -0.00 0.09 -0.04 1.69 1.72 4reqA1 LYS 507 HD3 -0.01 0.05 0.05 -0.04 1.68 1.72 4reqA1 LYS 507 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 4reqA1 LYS 507 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 4reqA1 VAL 508 H -0.02 0.41 -0.13 -0.55 8.24 7.95 4reqA1 VAL 508 HA -0.02 0.03 0.35 -0.75 4.13 3.73 4reqA1 VAL 508 HB -0.02 0.00 0.07 -0.04 2.12 2.13 4reqA1 VAL 508 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 4reqA1 VAL 508 HG23 -0.03 0.07 -0.06 -0.04 0.95 0.88 4reqA1 LYS 509 H -0.02 0.46 -0.17 -0.55 8.42 8.14 4reqA1 LYS 509 HA -0.01 -0.04 0.42 -0.75 4.32 3.93 4reqA1 LYS 509 HB2 -0.01 0.14 0.20 -0.04 1.87 2.16 4reqA1 LYS 509 HB3 -0.02 0.07 0.11 -0.04 1.79 1.92 4reqA1 LYS 509 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.41 4reqA1 LYS 509 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.43 4reqA1 LYS 509 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 4reqA1 LYS 509 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 4reqA1 LYS 509 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 4reqA1 LYS 509 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 4reqA1 ALA 510 H -0.02 0.51 -0.13 -0.55 8.40 8.21 4reqA1 ALA 510 HA -0.03 0.01 0.45 -0.75 4.34 4.02 4reqA1 ALA 510 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 4reqA1 ALA 511 H -0.02 0.79 0.03 -0.55 8.40 8.66 4reqA1 ALA 511 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 4reqA1 ALA 511 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 4reqA1 LEU 512 H -0.01 0.82 -0.03 -0.55 8.37 8.59 4reqA1 LEU 512 HA -0.01 -0.05 0.41 -0.75 4.35 3.95 4reqA1 LEU 512 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 4reqA1 LEU 512 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 4reqA1 LEU 512 HG -0.02 0.21 0.03 -0.04 1.64 1.81 4reqA1 LEU 512 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 4reqA1 LEU 512 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.64 4reqA1 ASP 513 H -0.00 0.72 -0.03 -0.55 8.40 8.54 4reqA1 ASP 513 HA 0.02 -0.08 0.34 -0.75 4.63 4.15 4reqA1 ASP 513 HB2 -0.01 0.17 0.26 -0.04 2.71 3.09 4reqA1 ASP 513 HB3 0.01 -0.05 0.05 -0.04 2.70 2.66 4reqA1 LYS 514 H 0.01 0.73 -0.10 -0.55 8.42 8.51 4reqA1 LYS 514 HA 0.14 -0.05 0.44 -0.75 4.32 4.09 4reqA1 LYS 514 HB2 -0.01 0.07 0.08 -0.04 1.87 1.98 4reqA1 LYS 514 HB3 0.04 0.07 0.14 -0.04 1.79 2.00 4reqA1 LYS 514 HG2 0.14 0.02 -0.01 -0.04 1.46 1.56 4reqA1 LYS 514 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.39 4reqA1 LYS 514 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.53 4reqA1 LYS 514 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 4reqA1 LYS 514 HE2 0.01 0.10 -0.01 -0.04 2.99 3.04 4reqA1 LYS 514 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.76 4reqA1 ILE 515 H 0.03 0.51 -0.04 -0.55 8.25 8.20 4reqA1 ILE 515 HA 0.02 -0.05 0.34 -0.75 4.18 3.74 4reqA1 ILE 515 HB -0.02 0.21 0.21 -0.04 1.89 2.25 4reqA1 ILE 515 HG12 -0.01 -0.10 -0.15 -0.04 1.49 1.19 4reqA1 ILE 515 HG13 0.00 0.13 0.04 -0.04 1.21 1.34 4reqA1 ILE 515 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 4reqA1 ILE 515 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.71 4reqA1 THR 516 H -0.00 0.36 -0.08 -0.55 8.28 8.01 4reqA1 THR 516 HA -0.14 0.06 0.45 -0.75 4.39 4.01 4reqA1 THR 516 HB 0.01 0.03 0.11 -0.04 4.32 4.43 4reqA1 THR 516 HG23 -0.08 -0.02 0.02 -0.04 1.22 1.10 4reqA1 TRP 517 H 0.21 0.72 -0.01 -0.55 7.97 8.34 4reqA1 TRP 517 HA -0.06 -0.05 0.40 -0.75 4.62 4.16 4reqA1 TRP 517 HB2 -0.04 -0.05 0.09 -0.04 3.23 3.19 4reqA1 TRP 517 HB3 -0.04 0.11 0.24 -0.04 3.23 3.49 4reqA1 TRP 517 HD1 -0.03 -0.03 0.00 -0.04 7.22 7.12 4reqA1 TRP 517 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 4reqA1 TRP 517 HE3 -0.03 0.08 0.03 -0.04 7.59 7.63 4reqA1 TRP 517 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.31 4reqA1 TRP 517 HZ3 -0.02 -0.02 -0.04 -0.04 7.13 7.02 4reqA1 TRP 517 HH2 -0.01 -0.05 -0.05 -0.04 7.19 7.04 4reqA1 ALA 518 H 0.20 0.75 0.06 -0.55 8.40 8.86 4reqA1 ALA 518 HA -0.75 0.02 0.37 -0.75 4.34 3.22 4reqA1 ALA 518 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 4reqA1 ALA 519 H -0.19 0.65 -0.09 -0.55 8.40 8.21 4reqA1 ALA 519 HA -0.19 -0.07 0.37 -0.75 4.34 3.69 4reqA1 ALA 519 HB3 -0.67 -0.01 0.14 -0.04 1.41 0.82 4reqA1 GLY 520 H -0.26 0.51 -0.07 -0.55 8.43 8.06 4reqA1 GLY 520 HA2 -0.16 -0.00 0.61 -0.51 4.01 3.94 4reqA1 GLY 520 HA3 -0.18 -0.06 0.34 -0.51 4.01 3.60 4reqA1 ASN 521 H -0.52 0.50 -0.16 -0.55 8.53 7.80 4reqA1 ASN 521 HA -0.25 0.16 1.02 -0.75 4.76 4.94 4reqA1 ASN 521 HB2 -1.35 0.03 0.11 -0.04 2.88 1.62 4reqA1 ASN 521 HB3 -0.49 -0.09 0.07 -0.04 2.79 2.24 4reqA1 ASN 521 HD21 -0.16 -0.10 -0.07 -0.04 7.03 6.67 4reqA1 ASN 521 HD22 -0.93 0.37 0.03 -0.04 7.74 7.16 4reqA1 PRO 522 HA -0.16 0.08 0.51 -0.51 4.44 4.36 4reqA1 PRO 522 HB2 -0.06 -0.09 -0.05 -0.04 2.28 2.04 4reqA1 PRO 522 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 4reqA1 PRO 522 HG2 -0.06 -0.05 0.10 -0.04 2.03 1.97 4reqA1 PRO 522 HG3 -0.04 0.02 0.05 -0.04 2.03 2.01 4reqA1 PRO 522 HD2 -0.12 0.10 0.11 -0.04 3.68 3.72 4reqA1 PRO 522 HD3 -0.12 0.28 -0.24 -0.04 3.65 3.52 4reqA1 ASP 523 H -0.09 0.22 0.11 -0.55 8.40 8.09 4reqA1 ASP 523 HA -0.04 0.17 0.83 -0.75 4.63 4.84 4reqA1 ASP 523 HB2 -0.05 0.14 -0.13 -0.04 2.71 2.64 4reqA1 ASP 523 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.75 4reqA1 ASP 524 H -0.02 0.22 0.05 -0.55 8.40 8.10 4reqA1 ASP 524 HA -0.01 0.08 0.40 -0.75 4.63 4.35 4reqA1 ASP 524 HB2 -0.01 0.13 0.17 -0.04 2.71 2.97 4reqA1 ASP 524 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 4reqA1 LYS 525 H 0.00 0.03 -0.24 -0.55 8.42 7.66 4reqA1 LYS 525 HA 0.01 0.18 0.55 -0.75 4.32 4.30 4reqA1 LYS 525 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 4reqA1 LYS 525 HB3 0.01 0.00 0.13 -0.04 1.79 1.90 4reqA1 LYS 525 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 4reqA1 LYS 525 HG3 0.01 0.08 -0.07 -0.04 1.46 1.44 4reqA1 ASP 526 H 0.02 0.45 -0.35 -0.55 8.40 7.97 4reqA1 ASP 526 HA 0.03 0.21 0.97 -0.75 4.63 5.09 4reqA1 ASP 526 HB2 0.05 0.01 -0.04 -0.04 2.71 2.69 4reqA1 ASP 526 HB3 0.05 0.09 0.15 -0.04 2.70 2.94 4reqA1 PRO 527 HA 0.05 0.11 0.33 -0.51 4.44 4.42 4reqA1 PRO 527 HB2 0.04 0.00 0.00 -0.04 2.28 2.28 4reqA1 PRO 527 HB3 0.03 0.08 0.08 -0.04 2.02 2.16 4reqA1 PRO 527 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 4reqA1 PRO 527 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 4reqA1 PRO 527 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 4reqA1 PRO 527 HD3 0.02 0.36 -0.03 -0.04 3.65 3.96 4reqA1 ASP 528 H 0.06 0.14 -0.15 -0.55 8.40 7.91 4reqA1 ASP 528 HA 0.07 0.07 0.37 -0.75 4.63 4.38 4reqA1 ASP 528 HB2 0.07 -0.00 0.01 -0.04 2.71 2.75 4reqA1 ASP 528 HB3 0.06 0.02 0.02 -0.04 2.70 2.77 4reqA1 ARG 529 H 0.09 0.29 -0.36 -0.55 8.46 7.93 4reqA1 ARG 529 HA 0.20 0.08 0.62 -0.75 4.34 4.48 4reqA1 ARG 529 HB2 0.14 -0.11 0.02 -0.04 1.90 1.92 4reqA1 ARG 529 HB3 0.03 0.17 -0.00 -0.04 1.80 1.96 4reqA1 ARG 529 HG2 -0.15 -0.02 0.10 -0.04 1.67 1.56 4reqA1 ARG 529 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.63 4reqA1 ARG 529 HD2 -0.08 -0.11 0.12 -0.04 3.22 3.11 4reqA1 ARG 529 HD3 -0.36 0.50 0.15 -0.04 3.22 3.46 4reqA1 ASN 530 H 0.06 0.40 -0.17 -0.55 8.53 8.28 4reqA1 ASN 530 HA 0.02 0.04 0.41 -0.75 4.76 4.48 4reqA1 ASN 530 HB2 0.08 0.16 0.19 -0.04 2.88 3.27 4reqA1 ASN 530 HB3 0.10 -0.03 0.16 -0.04 2.79 2.98 4reqA1 ASN 530 HD21 0.10 0.33 0.19 -0.04 7.03 7.60 4reqA1 ASN 530 HD22 0.08 0.10 0.07 -0.04 7.74 7.95 4reqA1 LEU 531 H -0.01 0.17 0.17 -0.55 8.37 8.16 4reqA1 LEU 531 HA -0.02 0.14 0.28 -0.75 4.35 3.99 4reqA1 LEU 531 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 4reqA1 LEU 531 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.55 4reqA1 LEU 531 HG -0.02 0.06 0.04 -0.04 1.64 1.69 4reqA1 LEU 531 HD13 0.08 0.01 -0.03 -0.04 0.93 0.95 4reqA1 LEU 531 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.73 4reqA1 LEU 532 H -0.09 0.16 -0.17 -0.55 8.37 7.72 4reqA1 LEU 532 HA -0.16 0.03 0.37 -0.75 4.35 3.83 4reqA1 LEU 532 HB2 -0.18 0.02 0.00 -0.04 1.64 1.43 4reqA1 LEU 532 HB3 -0.37 0.04 0.03 -0.04 1.64 1.30 4reqA1 LEU 532 HG -0.89 0.03 -0.26 -0.04 1.64 0.48 4reqA1 LEU 532 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 4reqA1 LEU 532 HD23 -0.24 0.02 -0.06 -0.04 0.89 0.57 4reqA1 LYS 533 H -0.16 0.11 -0.22 -0.55 8.42 7.60 4reqA1 LYS 533 HA -0.18 0.02 0.37 -0.75 4.32 3.78 4reqA1 LYS 533 HB2 0.17 -0.02 0.08 -0.04 1.87 2.07 4reqA1 LYS 533 HB3 0.05 0.20 0.06 -0.04 1.79 2.06 4reqA1 LYS 533 HG2 0.06 -0.09 0.02 -0.04 1.46 1.41 4reqA1 LYS 533 HG3 0.16 0.02 -0.02 -0.04 1.46 1.58 4reqA1 LYS 533 HD2 0.07 0.10 -0.02 -0.04 1.69 1.80 4reqA1 LYS 533 HD3 0.04 0.01 -0.28 -0.04 1.68 1.41 4reqA1 LYS 533 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.94 4reqA1 LYS 533 HE3 0.05 -0.06 -0.00 -0.04 2.99 2.94 4reqA1 LEU 534 H -0.03 0.56 -0.26 -0.55 8.37 8.10 4reqA1 LEU 534 HA -0.00 0.04 0.46 -0.75 4.35 4.09 4reqA1 LEU 534 HB2 0.00 0.06 -0.04 -0.04 1.64 1.62 4reqA1 LEU 534 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 4reqA1 LEU 534 HG 0.05 0.15 -0.23 -0.04 1.64 1.57 4reqA1 LEU 534 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.80 4reqA1 LEU 534 HD23 0.06 0.04 -0.02 -0.04 0.89 0.94 4reqA1 CYS 535 H -0.08 0.45 -0.31 -0.55 8.50 8.01 4reqA1 CYS 535 HA -0.04 0.01 0.47 -0.75 4.58 4.26 4reqA1 CYS 535 HB2 -0.09 0.17 0.11 -0.04 2.97 3.11 4reqA1 CYS 535 HB3 -0.07 -0.10 -0.20 -0.04 2.97 2.56 4reqA1 ILE 536 H -0.11 0.58 -0.15 -0.55 8.25 8.02 4reqA1 ILE 536 HA -0.07 -0.03 0.42 -0.75 4.18 3.73 4reqA1 ILE 536 HB -0.10 0.24 0.16 -0.04 1.89 2.15 4reqA1 ILE 536 HG12 -0.13 0.01 0.07 -0.04 1.49 1.40 4reqA1 ILE 536 HG13 -0.19 -0.02 0.02 -0.04 1.21 0.98 4reqA1 ILE 536 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.70 4reqA1 ILE 536 HD13 -0.33 -0.01 -0.15 -0.04 0.88 0.36 4reqA1 ASP 537 H -0.04 0.39 -0.20 -0.55 8.40 8.01 4reqA1 ASP 537 HA -0.02 0.05 0.44 -0.75 4.63 4.34 4reqA1 ASP 537 HB2 -0.01 0.10 0.17 -0.04 2.71 2.92 4reqA1 ASP 537 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 4reqA1 ALA 538 H -0.03 0.67 -0.12 -0.55 8.40 8.37 4reqA1 ALA 538 HA -0.02 0.00 0.30 -0.75 4.34 3.86 4reqA1 ALA 538 HB3 -0.03 0.01 0.00 -0.04 1.41 1.36 4reqA1 GLY 539 H -0.04 0.77 -0.21 -0.55 8.43 8.41 4reqA1 GLY 539 HA2 -0.04 0.02 0.38 -0.51 4.01 3.87 4reqA1 GLY 539 HA3 -0.03 0.05 0.23 -0.51 4.01 3.74 4reqA1 ARG 540 H -0.03 0.55 -0.23 -0.55 8.46 8.19 4reqA1 ARG 540 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 4reqA1 ARG 540 HB2 -0.02 0.11 0.14 -0.04 1.90 2.08 4reqA1 ARG 540 HB3 -0.02 0.08 0.15 -0.04 1.80 1.97 4reqA1 ARG 540 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 4reqA1 ARG 540 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.66 4reqA1 ARG 540 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 4reqA1 ARG 540 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 4reqA1 ALA 541 H -0.03 0.43 -0.22 -0.55 8.40 8.04 4reqA1 ALA 541 HA -0.02 0.05 0.45 -0.75 4.34 4.07 4reqA1 ALA 541 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 4reqA1 MET 542 H -0.04 0.32 -0.58 -0.55 8.47 7.62 4reqA1 MET 542 HA -0.08 0.02 0.28 -0.75 4.52 3.98 4reqA1 MET 542 HB2 -0.06 0.20 -0.03 -0.04 2.15 2.22 4reqA1 MET 542 HB3 -0.13 -0.11 0.20 -0.04 2.03 1.95 4reqA1 MET 542 HG2 -0.13 -0.15 0.02 -0.04 2.63 2.32 4reqA1 MET 542 HG3 -0.04 0.16 -0.16 -0.04 2.56 2.48 4reqA1 MET 542 HE3 0.03 0.02 -0.03 -0.04 2.10 2.07 4reqA1 ALA 543 H -0.05 0.59 -0.01 -0.55 8.40 8.39 4reqA1 ALA 543 HA -0.04 0.04 0.45 -0.75 4.34 4.03 4reqA1 ALA 543 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 4reqA1 THR 544 H -0.04 0.04 0.17 -0.55 8.28 7.90 4reqA1 THR 544 HA -0.04 0.30 0.92 -0.75 4.39 4.81 4reqA1 THR 544 HB -0.02 -0.04 0.23 -0.04 4.32 4.45 4reqA1 THR 544 HG23 -0.05 0.03 0.01 -0.04 1.22 1.18 4reqA1 VAL 545 H -0.02 0.53 0.27 -0.55 8.24 8.47 4reqA1 VAL 545 HA -0.03 0.10 0.30 -0.75 4.13 3.74 4reqA1 VAL 545 HB -0.02 -0.07 0.08 -0.04 2.12 2.06 4reqA1 VAL 545 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.72 4reqA1 VAL 545 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 4reqA1 GLY 546 H -0.01 0.00 -0.12 -0.55 8.43 7.76 4reqA1 GLY 546 HA2 -0.04 0.40 0.32 -0.51 4.01 4.18 4reqA1 GLY 546 HA3 0.01 -0.09 0.22 -0.51 4.01 3.64 4reqA1 GLU 547 H -0.01 -0.04 -0.26 -0.55 8.60 7.74 4reqA1 GLU 547 HA -0.00 0.08 0.31 -0.75 4.29 3.93 4reqA1 GLU 547 HB2 -0.02 -0.12 0.17 -0.04 2.09 2.09 4reqA1 GLU 547 HB3 -0.02 0.11 0.02 -0.04 1.99 2.06 4reqA1 GLU 547 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 4reqA1 GLU 547 HG3 -0.01 -0.12 0.05 -0.04 2.34 2.22 4reqA1 MET 548 H -0.02 0.58 -0.08 -0.55 8.47 8.40 4reqA1 MET 548 HA -0.01 0.03 0.31 -0.75 4.52 4.09 4reqA1 MET 548 HB2 -0.02 0.02 0.04 -0.04 2.15 2.16 4reqA1 MET 548 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.95 4reqA1 MET 548 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.48 4reqA1 MET 548 HG3 -0.03 0.20 -0.08 -0.04 2.56 2.62 4reqA1 MET 548 HE3 -0.03 0.02 -0.30 -0.04 2.10 1.74 4reqA1 SER 549 H -0.00 0.52 -0.20 -0.55 8.46 8.23 4reqA1 SER 549 HA 0.14 -0.02 0.41 -0.75 4.49 4.27 4reqA1 SER 549 HB2 -0.05 0.17 0.16 -0.04 3.95 4.19 4reqA1 SER 549 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 4reqA1 ASP 550 H 0.01 0.64 -0.03 -0.55 8.40 8.47 4reqA1 ASP 550 HA 0.03 0.02 0.51 -0.75 4.63 4.44 4reqA1 ASP 550 HB2 0.00 0.15 0.24 -0.04 2.71 3.06 4reqA1 ASP 550 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 4reqA1 ALA 551 H -0.00 0.59 -0.04 -0.55 8.40 8.40 4reqA1 ALA 551 HA -0.03 -0.00 0.27 -0.75 4.34 3.82 4reqA1 ALA 551 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 4reqA1 LEU 552 H -0.02 0.25 -0.33 -0.55 8.37 7.72 4reqA1 LEU 552 HA -0.35 0.13 0.56 -0.75 4.35 3.93 4reqA1 LEU 552 HB2 -0.06 0.08 0.07 -0.04 1.64 1.68 4reqA1 LEU 552 HB3 -0.25 -0.03 0.04 -0.04 1.64 1.35 4reqA1 LEU 552 HG -0.06 0.08 -0.01 -0.04 1.64 1.61 4reqA1 LEU 552 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 4reqA1 LEU 552 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.77 4reqA1 GLU 553 H 0.08 0.37 -0.21 -0.55 8.60 8.29 4reqA1 GLU 553 HA 0.24 0.03 0.42 -0.75 4.29 4.23 4reqA1 GLU 553 HB2 0.25 0.17 0.16 -0.04 2.09 2.63 4reqA1 GLU 553 HB3 0.09 0.07 0.18 -0.04 1.99 2.29 4reqA1 GLU 553 HG2 0.12 -0.07 -0.05 -0.04 2.34 2.30 4reqA1 GLU 553 HG3 0.21 0.08 -0.26 -0.04 2.34 2.32 4reqA1 LYS 554 H -0.05 0.29 -0.32 -0.55 8.42 7.80 4reqA1 LYS 554 HA -0.01 -0.01 0.31 -0.75 4.32 3.85 4reqA1 LYS 554 HB2 -0.09 0.09 0.04 -0.04 1.87 1.86 4reqA1 LYS 554 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.64 4reqA1 LYS 554 HG2 -0.02 0.15 -0.01 -0.04 1.46 1.53 4reqA1 LYS 554 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.35 4reqA1 VAL 555 H -0.24 0.13 -0.22 -0.55 8.24 7.36 4reqA1 VAL 555 HA -0.10 0.10 0.68 -0.75 4.13 4.06 4reqA1 VAL 555 HB -0.71 0.01 0.05 -0.04 2.12 1.42 4reqA1 VAL 555 HG13 -0.16 0.04 -0.26 -0.04 0.97 0.55 4reqA1 VAL 555 HG23 -0.22 -0.02 -0.01 -0.04 0.95 0.66 4reqA1 PHE 556 H -0.28 0.60 0.10 -0.55 8.34 8.22 4reqA1 PHE 556 HA -0.02 0.14 0.82 -0.75 4.62 4.80 4reqA1 PHE 556 HB2 -0.20 0.05 0.01 -0.04 3.15 2.97 4reqA1 PHE 556 HB3 -0.04 -0.11 0.04 -0.04 3.06 2.91 4reqA1 PHE 556 HD2 -0.51 -0.01 -0.10 -0.04 7.28 6.62 4reqA1 PHE 556 HE2 -0.22 0.02 0.01 -0.04 7.38 7.15 4reqA1 PHE 556 HZ -0.16 0.01 0.03 -0.04 7.32 7.17 4reqA1 GLY 557 H 0.16 0.59 0.05 -0.55 8.43 8.68 4reqA1 GLY 557 HA2 0.13 0.02 0.34 -0.51 4.01 3.99 4reqA1 GLY 557 HA3 0.14 0.10 0.49 -0.51 4.01 4.23 4reqA1 ARG 558 H 0.12 0.16 0.18 -0.55 8.46 8.36 4reqA1 ARG 558 HA 0.14 0.23 0.82 -0.75 4.34 4.78 4reqA1 ARG 558 HB2 0.08 -0.08 0.05 -0.04 1.90 1.91 4reqA1 ARG 558 HB3 0.10 0.07 -0.12 -0.04 1.80 1.80 4reqA1 ARG 558 HG2 -0.02 0.12 0.04 -0.04 1.67 1.76 4reqA1 ARG 558 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 4reqA1 ARG 558 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.11 4reqA1 ARG 558 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 4reqA1 TYR 559 H 0.28 0.64 0.17 -0.55 8.29 8.83 4reqA1 TYR 559 HA 0.07 0.15 0.78 -0.75 4.56 4.80 4reqA1 TYR 559 HB2 0.10 -0.07 -0.36 -0.04 3.06 2.69 4reqA1 TYR 559 HB3 0.14 0.02 -0.28 -0.04 2.98 2.82 4reqA1 TYR 559 HD2 -0.29 -0.02 -0.20 -0.04 7.15 6.60 4reqA1 TYR 559 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.51 4reqA1 THR 560 H -0.54 0.26 0.15 -0.55 8.28 7.60 4reqA1 THR 560 HA 0.04 0.15 0.82 -0.75 4.39 4.65 4reqA1 THR 560 HB -0.14 -0.02 0.05 -0.04 4.32 4.17 4reqA1 THR 560 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.19 4reqA1 ALA 561 H 0.03 0.11 0.06 -0.55 8.40 8.06 4reqA1 ALA 561 HA -0.29 0.15 0.75 -0.75 4.34 4.19 4reqA1 ALA 561 HB3 0.12 0.02 -0.01 -0.04 1.41 1.50 4reqA1 GLN 562 H -0.03 0.17 0.16 -0.55 8.47 8.23 4reqA1 GLN 562 HA -0.03 0.10 0.64 -0.75 4.36 4.31 4reqA1 GLN 562 HB2 -0.04 0.01 0.07 -0.04 2.15 2.15 4reqA1 GLN 562 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 4reqA1 GLN 562 HG2 -0.01 0.08 -0.28 -0.04 2.40 2.15 4reqA1 GLN 562 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 4reqA1 GLN 562 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 4reqA1 GLN 562 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.64 4reqA1 ILE 563 H -0.01 0.16 0.12 -0.55 8.25 7.96 4reqA1 ILE 563 HA 0.00 0.10 0.68 -0.75 4.18 4.20 4reqA1 ILE 563 HB -0.01 0.01 0.10 -0.04 1.89 1.95 4reqA1 ILE 563 HG12 -0.01 -0.00 -0.06 -0.04 1.49 1.38 4reqA1 ILE 563 HG13 -0.01 0.10 -0.15 -0.04 1.21 1.10 4reqA1 ILE 563 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 4reqA1 ILE 563 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.66 4reqA1 ARG 564 H 0.00 0.26 0.15 -0.55 8.46 8.32 4reqA1 ARG 564 HA -0.00 0.17 0.83 -0.75 4.34 4.58 4reqA1 ARG 564 HB2 0.00 -0.01 0.06 -0.04 1.90 1.92 4reqA1 ARG 564 HB3 -0.00 -0.03 -0.05 -0.04 1.80 1.68 4reqA1 ARG 564 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 4reqA1 ARG 564 HG3 -0.00 0.01 -0.34 -0.04 1.67 1.30 4reqA1 ARG 564 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 4reqA1 ARG 564 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 4reqA1 THR 565 H -0.00 0.25 0.10 -0.55 8.28 8.08 4reqA1 THR 565 HA -0.00 0.14 1.10 -0.75 4.39 4.87 4reqA1 THR 565 HB -0.00 0.02 0.06 -0.04 4.32 4.37 4reqA1 THR 565 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.19 4reqA1 ILE 566 H 0.00 0.09 0.13 -0.55 8.25 7.92 4reqA1 ILE 566 HA 0.01 0.12 0.43 -0.75 4.18 3.98 4reqA1 ILE 566 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 4reqA1 ILE 566 HG12 0.00 0.03 0.03 -0.04 1.49 1.51 4reqA1 ILE 566 HG13 0.01 -0.05 -0.18 -0.04 1.21 0.95 4reqA1 ILE 566 HG23 0.00 0.04 0.03 -0.04 0.93 0.96 4reqA1 ILE 566 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 4reqA1 SER 567 H 0.01 0.28 0.22 -0.55 8.46 8.43 4reqA1 SER 567 HA 0.03 0.14 0.82 -0.75 4.49 4.72 4reqA1 SER 567 HB2 0.02 0.01 0.01 -0.04 3.95 3.96 4reqA1 SER 567 HB3 0.02 0.13 -0.03 -0.04 3.93 4.02 4reqA1 GLY 568 H 0.04 0.20 0.12 -0.55 8.43 8.25 4reqA1 GLY 568 HA2 0.05 0.04 0.33 -0.51 4.01 3.91 4reqA1 GLY 568 HA3 0.03 0.19 0.43 -0.51 4.01 4.14 4reqA1 VAL 569 H 0.05 0.06 -0.29 -0.55 8.24 7.51 4reqA1 VAL 569 HA 0.02 0.19 0.59 -0.75 4.13 4.18 4reqA1 VAL 569 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 4reqA1 VAL 569 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 4reqA1 VAL 569 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 4reqA1 TYR 570 H 0.16 0.05 -0.07 -0.55 8.29 7.88 4reqA1 TYR 570 HA 0.01 0.12 0.24 -0.75 4.56 4.18 4reqA1 TYR 570 HB2 0.01 -0.01 0.04 -0.04 3.06 3.06 4reqA1 TYR 570 HB3 0.02 -0.00 -0.04 -0.04 2.98 2.92 4reqA1 TYR 570 HD2 0.02 0.06 -0.12 -0.04 7.15 7.08 4reqA1 TYR 570 HE2 0.03 -0.00 -0.20 -0.04 6.85 6.64 4reqA1 SER 571 H 0.16 0.04 -0.22 -0.55 8.46 7.90 4reqA1 SER 571 HA 0.04 0.07 0.32 -0.75 4.49 4.17 4reqA1 SER 571 HB2 0.04 0.05 -0.05 -0.04 3.95 3.95 4reqA1 SER 571 HB3 0.11 0.09 0.04 -0.04 3.93 4.13 4reqA1 LYS 572 H 0.02 0.14 -0.36 -0.55 8.42 7.66 4reqA1 LYS 572 HA -0.01 -0.00 0.33 -0.75 4.32 3.89 4reqA1 LYS 572 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 4reqA1 LYS 572 HB3 -0.00 0.07 0.13 -0.04 1.79 1.94 4reqA1 LYS 572 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 4reqA1 LYS 572 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 4reqA1 LYS 572 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 4reqA1 LYS 572 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 4reqA1 LYS 572 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 4reqA1 LYS 572 HE3 0.01 0.06 0.04 -0.04 2.99 3.06 4reqA1 GLU 573 H -0.05 0.39 -0.17 -0.55 8.60 8.22 4reqA1 GLU 573 HA -0.04 -0.02 0.34 -0.75 4.29 3.82 4reqA1 GLU 573 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 4reqA1 GLU 573 HB3 -0.14 -0.03 0.12 -0.04 1.99 1.90 4reqA1 GLU 573 HG2 -0.04 0.01 0.07 -0.04 2.34 2.34 4reqA1 GLU 573 HG3 -0.04 0.01 -0.15 -0.04 2.34 2.11 4reqA1 VAL 574 H -0.18 0.21 -0.15 -0.55 8.24 7.57 4reqA1 VAL 574 HA -0.05 0.26 1.15 -0.75 4.13 4.74 4reqA1 VAL 574 HB -0.10 -0.06 0.15 -0.04 2.12 2.08 4reqA1 VAL 574 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.89 4reqA1 VAL 574 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.65 4reqA1 LYS 575 H -0.03 0.27 -0.08 -0.55 8.42 8.01 4reqA1 LYS 575 HA -0.03 0.10 0.53 -0.75 4.32 4.17 4reqA1 LYS 575 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.78 4reqA1 LYS 575 HB3 -0.01 0.09 0.09 -0.04 1.79 1.92 4reqA1 ASN 576 H -0.01 0.13 0.16 -0.55 8.53 8.27 4reqA1 ASN 576 HA 0.00 0.01 0.32 -0.75 4.76 4.33 4reqA1 ASN 576 HB2 -0.00 0.26 -0.18 -0.04 2.88 2.92 4reqA1 ASN 576 HB3 -0.00 -0.03 0.19 -0.04 2.79 2.91 4reqA1 ASN 576 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 4reqA1 ASN 576 HD22 -0.00 0.05 -0.21 -0.04 7.74 7.54 4reqA1 THR 577 H -0.01 0.19 -0.15 -0.55 8.28 7.77 4reqA1 THR 577 HA 0.00 0.18 0.48 -0.75 4.39 4.30 4reqA1 THR 577 HB 0.00 0.01 0.16 -0.04 4.32 4.44 4reqA1 THR 577 HG23 0.02 -0.15 -0.01 -0.04 1.22 1.04 4reqA1 PRO 578 HA 0.01 0.13 0.40 -0.51 4.44 4.47 4reqA1 PRO 578 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 4reqA1 PRO 578 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 4reqA1 PRO 578 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 4reqA1 PRO 578 HG3 0.00 0.09 0.13 -0.04 2.03 2.22 4reqA1 PRO 578 HD2 0.01 0.09 0.27 -0.04 3.68 4.01 4reqA1 PRO 578 HD3 0.00 0.26 0.28 -0.04 3.65 4.15 4reqA1 GLU 579 H 0.02 0.17 -0.10 -0.55 8.60 8.14 4reqA1 GLU 579 HA 0.02 0.12 0.52 -0.75 4.29 4.19 4reqA1 GLU 579 HB2 0.03 0.02 0.04 -0.04 2.09 2.14 4reqA1 GLU 579 HB3 0.03 -0.04 -0.07 -0.04 1.99 1.87 4reqA1 GLU 579 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 4reqA1 GLU 579 HG3 0.02 0.04 -0.03 -0.04 2.34 2.32 4reqA1 VAL 580 H 0.03 0.08 -0.26 -0.55 8.24 7.55 4reqA1 VAL 580 HA 0.05 0.03 0.37 -0.75 4.13 3.82 4reqA1 VAL 580 HB 0.03 0.13 0.11 -0.04 2.12 2.34 4reqA1 VAL 580 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 4reqA1 VAL 580 HG23 0.08 -0.00 0.02 -0.04 0.95 1.01 4reqA1 GLU 581 H 0.01 0.49 -0.16 -0.55 8.60 8.40 4reqA1 GLU 581 HA 0.01 0.05 0.44 -0.75 4.29 4.04 4reqA1 GLU 582 H 0.01 0.44 -0.16 -0.55 8.60 8.35 4reqA1 GLU 582 HA 0.00 0.00 0.36 -0.75 4.29 3.90 4reqA1 GLU 582 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 4reqA1 GLU 582 HB3 0.01 0.00 0.19 -0.04 1.99 2.15 4reqA1 GLU 582 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.16 4reqA1 GLU 582 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 4reqA1 ALA 583 H 0.01 0.70 -0.09 -0.55 8.40 8.47 4reqA1 ALA 583 HA -0.02 -0.05 0.33 -0.75 4.34 3.84 4reqA1 ALA 583 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 4reqA1 ARG 584 H -0.01 0.61 -0.08 -0.55 8.46 8.43 4reqA1 ARG 584 HA -0.04 0.17 0.52 -0.75 4.34 4.23 4reqA1 ARG 584 HB2 -0.00 0.10 0.27 -0.04 1.90 2.22 4reqA1 ARG 584 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.74 4reqA1 ARG 584 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 4reqA1 ARG 584 HG3 -0.00 0.00 0.15 -0.04 1.67 1.78 4reqA1 ARG 584 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 4reqA1 ARG 584 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 4reqA1 GLU 585 H -0.01 0.62 0.00 -0.55 8.60 8.67 4reqA1 GLU 585 HA -0.02 -0.06 0.41 -0.75 4.29 3.87 4reqA1 GLU 585 HB2 -0.01 0.11 0.20 -0.04 2.09 2.36 4reqA1 GLU 585 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.96 4reqA1 GLU 585 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 4reqA1 GLU 585 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 4reqA1 LEU 586 H -0.02 0.58 -0.03 -0.55 8.37 8.35 4reqA1 LEU 586 HA -0.01 -0.06 0.42 -0.75 4.35 3.95 4reqA1 LEU 586 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 4reqA1 LEU 586 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 4reqA1 LEU 586 HG -0.01 0.09 0.12 -0.04 1.64 1.80 4reqA1 LEU 586 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 4reqA1 LEU 586 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 4reqA1 VAL 587 H -0.11 0.59 -0.06 -0.55 8.24 8.11 4reqA1 VAL 587 HA -0.25 -0.04 0.51 -0.75 4.13 3.60 4reqA1 VAL 587 HB -0.17 0.20 0.26 -0.04 2.12 2.37 4reqA1 VAL 587 HG13 -0.32 -0.03 -0.10 -0.04 0.97 0.47 4reqA1 VAL 587 HG23 -0.53 -0.01 -0.03 -0.04 0.95 0.33 4reqA1 GLU 588 H -0.05 0.63 0.02 -0.55 8.60 8.66 4reqA1 GLU 588 HA -0.02 0.00 0.45 -0.75 4.29 3.96 4reqA1 GLU 588 HB2 -0.03 0.16 0.15 -0.04 2.09 2.33 4reqA1 GLU 588 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.06 4reqA1 GLU 588 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 4reqA1 GLU 588 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 4reqA1 GLU 589 H -0.01 0.58 -0.00 -0.55 8.60 8.62 4reqA1 GLU 589 HA -0.01 -0.04 0.35 -0.75 4.29 3.83 4reqA1 GLU 589 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 4reqA1 GLU 589 HB3 0.01 0.14 0.11 -0.04 1.99 2.21 4reqA1 GLU 589 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.24 4reqA1 GLU 589 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 4reqA1 PHE 590 H 0.10 0.48 -0.21 -0.55 8.34 8.16 4reqA1 PHE 590 HA -0.07 -0.03 0.41 -0.75 4.62 4.17 4reqA1 PHE 590 HB2 -0.15 0.03 0.15 -0.04 3.15 3.14 4reqA1 PHE 590 HB3 -0.18 0.19 0.21 -0.04 3.06 3.24 4reqA1 PHE 590 HD2 -0.14 0.07 -0.12 -0.04 7.28 7.04 4reqA1 PHE 590 HE2 -0.24 0.03 -0.19 -0.04 7.38 6.94 4reqA1 PHE 590 HZ -0.73 0.01 -0.04 -0.04 7.32 6.52 4reqA1 GLU 591 H 0.10 0.50 -0.09 -0.55 8.60 8.57 4reqA1 GLU 591 HA 0.06 0.20 0.38 -0.75 4.29 4.17 4reqA1 GLU 591 HB2 0.04 0.02 -0.00 -0.04 2.09 2.10 4reqA1 GLU 591 HB3 0.01 0.15 0.18 -0.04 1.99 2.30 4reqA1 GLU 591 HG2 0.00 -0.01 -0.23 -0.04 2.34 2.07 4reqA1 GLU 591 HG3 0.03 -0.08 -0.25 -0.04 2.34 1.99 4reqA1 GLN 592 H -0.02 0.45 -0.04 -0.55 8.47 8.31 4reqA1 GLN 592 HA -0.03 -0.05 0.31 -0.75 4.36 3.84 4reqA1 GLN 592 HB2 -0.03 0.13 0.16 -0.04 2.15 2.37 4reqA1 GLN 592 HB3 -0.03 -0.06 -0.03 -0.04 2.02 1.86 4reqA1 GLN 592 HG2 -0.01 0.18 0.01 -0.04 2.40 2.54 4reqA1 GLN 592 HG3 -0.02 -0.08 -0.02 -0.04 2.39 2.23 4reqA1 GLN 592 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 4reqA1 GLN 592 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 4reqA1 ALA 593 H -0.10 0.73 -0.03 -0.55 8.40 8.45 4reqA1 ALA 593 HA -0.09 -0.01 0.67 -0.75 4.34 4.16 4reqA1 ALA 593 HB3 -0.17 -0.03 0.08 -0.04 1.41 1.26 4reqA1 GLU 594 H -0.27 0.64 0.12 -0.55 8.60 8.54 4reqA1 GLU 594 HA -0.14 0.22 1.18 -0.75 4.29 4.80 4reqA1 GLU 594 HB2 -0.33 0.09 0.05 -0.04 2.09 1.86 4reqA1 GLU 594 HB3 -0.08 -0.06 0.09 -0.04 1.99 1.89 4reqA1 GLU 594 HG2 -0.94 0.00 -0.10 -0.04 2.34 1.26 4reqA1 GLU 594 HG3 -1.04 -0.07 -0.05 -0.04 2.34 1.14 4reqA1 GLY 595 H -0.07 0.75 0.14 -0.55 8.43 8.70 4reqA1 GLY 595 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 4reqA1 GLY 595 HA3 -0.01 0.05 0.58 -0.51 4.01 4.12 4reqA1 ARG 596 H 0.04 0.34 0.06 -0.55 8.46 8.35 4reqA1 ARG 596 HA 0.06 -0.00 0.54 -0.75 4.34 4.19 4reqA1 ARG 596 HB2 0.11 -0.04 0.08 -0.04 1.90 2.01 4reqA1 ARG 596 HB3 0.07 0.09 -0.17 -0.04 1.80 1.75 4reqA1 ARG 596 HG2 0.17 -0.06 -0.27 -0.04 1.67 1.46 4reqA1 ARG 596 HG3 0.36 0.16 -0.28 -0.04 1.67 1.87 4reqA1 ARG 596 HD2 0.06 -0.01 -0.12 -0.04 3.22 3.11 4reqA1 ARG 596 HD3 0.10 -0.00 -0.09 -0.04 3.22 3.18 4reqA1 ARG 597 H 0.08 0.07 0.12 -0.55 8.46 8.18 4reqA1 ARG 597 HA 0.06 0.10 0.53 -0.75 4.34 4.28 4reqA1 ARG 597 HB2 0.04 -0.10 0.09 -0.04 1.90 1.89 4reqA1 ARG 597 HB3 -0.05 0.21 0.15 -0.04 1.80 2.07 4reqA1 ARG 597 HG2 -0.02 0.04 0.07 -0.04 1.67 1.71 4reqA1 ARG 597 HG3 0.02 -0.13 0.04 -0.04 1.67 1.56 4reqA1 ARG 597 HD2 0.02 -0.10 0.01 -0.04 3.22 3.10 4reqA1 ARG 597 HD3 0.01 0.07 -0.03 -0.04 3.22 3.23 4reqA1 PRO 598 HA -0.73 0.08 0.46 -0.51 4.44 3.74 4reqA1 PRO 598 HB2 -0.49 -0.04 -0.07 -0.04 2.28 1.65 4reqA1 PRO 598 HB3 -1.59 0.05 0.07 -0.04 2.02 0.51 4reqA1 PRO 598 HG2 -1.54 -0.04 0.02 -0.04 2.03 0.43 4reqA1 PRO 598 HG3 -1.12 0.04 0.08 -0.04 2.03 0.99 4reqA1 PRO 598 HD2 -0.37 0.17 0.19 -0.04 3.68 3.62 4reqA1 PRO 598 HD3 -0.21 0.20 0.24 -0.04 3.65 3.84 4reqA1 ARG 599 H 0.40 0.13 0.25 -0.55 8.46 8.69 4reqA1 ARG 599 HA 0.17 0.30 1.03 -0.75 4.34 5.08 4reqA1 ARG 599 HB2 0.19 0.12 -0.01 -0.04 1.90 2.16 4reqA1 ARG 599 HB3 0.28 -0.06 0.23 -0.04 1.80 2.20 4reqA1 ARG 599 HG2 0.09 -0.08 -0.19 -0.04 1.67 1.45 4reqA1 ARG 599 HG3 0.10 0.02 -0.06 -0.04 1.67 1.70 4reqA1 ARG 599 HD2 0.08 -0.11 -0.06 -0.04 3.22 3.09 4reqA1 ARG 599 HD3 0.08 0.12 -0.05 -0.04 3.22 3.33 4reqA1 ILE 600 H 0.13 0.74 0.34 -0.55 8.25 8.90 4reqA1 ILE 600 HA 0.09 0.28 0.95 -0.75 4.18 4.74 4reqA1 ILE 600 HB 0.09 0.01 -0.23 -0.04 1.89 1.72 4reqA1 ILE 600 HG12 -0.06 -0.05 -0.41 -0.04 1.49 0.93 4reqA1 ILE 600 HG13 0.01 0.10 -0.14 -0.04 1.21 1.14 4reqA1 ILE 600 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 4reqA1 ILE 600 HD13 -0.08 -0.03 -0.19 -0.04 0.88 0.54 4reqA1 LEU 601 H 0.03 0.58 0.36 -0.55 8.37 8.80 4reqA1 LEU 601 HA 0.01 0.17 0.91 -0.75 4.35 4.68 4reqA1 LEU 601 HB2 0.02 0.07 -0.02 -0.04 1.64 1.67 4reqA1 LEU 601 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 4reqA1 LEU 601 HG -0.00 -0.11 -0.55 -0.04 1.64 0.94 4reqA1 LEU 601 HD13 -0.00 0.02 -0.22 -0.04 0.93 0.69 4reqA1 LEU 601 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 4reqA1 LEU 602 H -0.03 0.78 0.26 -0.55 8.37 8.84 4reqA1 LEU 602 HA -0.07 0.22 0.82 -0.75 4.35 4.56 4reqA1 LEU 602 HB2 -0.07 0.01 0.25 -0.04 1.64 1.79 4reqA1 LEU 602 HB3 -0.10 -0.03 0.05 -0.04 1.64 1.52 4reqA1 LEU 602 HG -0.11 0.05 -0.17 -0.04 1.64 1.37 4reqA1 LEU 602 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.54 4reqA1 LEU 602 HD23 -0.24 -0.00 -0.17 -0.04 0.89 0.43 4reqA1 ALA 603 H -0.03 0.43 0.04 -0.55 8.40 8.30 4reqA1 ALA 603 HA -0.02 0.21 0.98 -0.75 4.34 4.75 4reqA1 ALA 603 HB3 -0.00 0.00 -0.18 -0.04 1.41 1.18 4reqA1 LYS 604 H -0.02 0.35 0.05 -0.55 8.42 8.24 4reqA1 LYS 604 HA -0.01 0.16 0.89 -0.75 4.32 4.61 4reqA1 LYS 604 HB2 -0.08 0.13 0.08 -0.04 1.87 1.96 4reqA1 LYS 604 HB3 -0.07 0.03 0.04 -0.04 1.79 1.74 4reqA1 LYS 604 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.20 4reqA1 LYS 604 HG3 -0.08 0.01 -0.08 -0.04 1.46 1.27 4reqA1 LYS 604 HD2 -0.02 0.09 -0.01 -0.04 1.69 1.71 4reqA1 LYS 604 HD3 -0.02 -0.11 -0.00 -0.04 1.68 1.51 4reqA1 LYS 604 HE2 0.01 0.09 -0.06 -0.04 2.99 2.99 4reqA1 LYS 604 HE3 0.01 -0.08 0.15 -0.04 2.99 3.03 4reqA1 MET 605 H 0.02 0.14 0.08 -0.55 8.47 8.16 4reqA1 MET 605 HA 0.03 0.41 1.07 -0.75 4.52 5.28 4reqA1 MET 605 HB2 0.03 -0.13 -0.10 -0.04 2.15 1.91 4reqA1 MET 605 HB3 0.03 0.05 0.02 -0.04 2.03 2.08 4reqA1 MET 605 HG2 0.01 0.08 -0.36 -0.04 2.63 2.32 4reqA1 MET 605 HG3 0.01 -0.05 -0.31 -0.04 2.56 2.17 4reqA1 MET 605 HE3 0.02 0.01 -0.19 -0.04 2.10 1.90 4reqA1 GLY 606 H 0.05 0.42 0.03 -0.55 8.43 8.39 4reqA1 GLY 606 HA2 0.04 0.09 0.28 -0.51 4.01 3.92 4reqA1 GLY 606 HA3 0.06 -0.04 0.55 -0.51 4.01 4.06 4reqA1 GLN 607 H 0.09 0.01 0.11 -0.55 8.47 8.14 4reqA1 GLN 607 HA 0.38 0.30 0.57 -0.75 4.36 4.85 4reqA1 GLN 607 HB2 0.10 -0.14 0.04 -0.04 2.15 2.11 4reqA1 GLN 607 HB3 0.11 0.07 0.05 -0.04 2.02 2.20 4reqA1 GLN 607 HG2 -0.00 -0.07 -0.09 -0.04 2.40 2.20 4reqA1 GLN 607 HG3 0.04 -0.07 -0.14 -0.04 2.39 2.18 4reqA1 GLN 607 HE21 -0.12 0.12 -0.13 -0.04 6.97 6.80 4reqA1 GLN 607 HE22 -0.08 -0.08 -0.24 -0.04 7.69 7.25 4reqA1 ASP 608 H 0.13 0.08 -0.19 -0.55 8.40 7.87 4reqA1 ASP 608 HA 0.16 -0.08 0.41 -0.75 4.63 4.37 4reqA1 ASP 608 HB2 0.11 -0.14 0.20 -0.04 2.71 2.85 4reqA1 ASP 608 HB3 0.08 0.21 0.14 -0.04 2.70 3.09 4reqA1 GLY 609 H 0.07 0.04 0.23 -0.55 8.43 8.23 4reqA1 GLY 609 HA2 -0.10 0.17 0.59 -0.51 4.01 4.16 4reqA1 GLY 609 HA3 -0.03 0.17 0.36 -0.51 4.01 3.99 4reqA1 HIS 610 H 0.20 -0.09 -0.15 -0.55 8.41 7.82 4reqA1 HIS 610 HA 0.02 0.10 0.47 -0.75 4.63 4.47 4reqA1 HIS 610 HB2 0.02 -0.06 0.08 -0.04 3.26 3.27 4reqA1 HIS 610 HB3 0.03 -0.05 -0.04 -0.04 3.20 3.10 4reqA1 HIS 610 HD2 0.08 0.01 -0.01 -0.04 6.97 7.01 4reqA1 HIS 610 HE1 0.09 0.04 -0.06 -0.04 7.75 7.76 4reqA1 ASP 611 H 0.04 0.15 0.22 -0.55 8.40 8.26 4reqA1 ASP 611 HA 0.02 0.18 0.91 -0.75 4.63 4.99 4reqA1 ASP 611 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.71 4reqA1 ASP 611 HB3 -0.03 0.13 -0.25 -0.04 2.70 2.51 4reqA1 ARG 612 H 0.06 0.07 0.11 -0.55 8.46 8.14 4reqA1 ARG 612 HA -0.00 0.16 0.41 -0.75 4.34 4.15 4reqA1 ARG 612 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 4reqA1 ARG 612 HB3 0.07 -0.09 0.11 -0.04 1.80 1.85 4reqA1 ARG 612 HG2 0.04 -0.06 -0.27 -0.04 1.67 1.34 4reqA1 ARG 612 HG3 -0.04 0.07 0.06 -0.04 1.67 1.72 4reqA1 ARG 612 HD2 -0.15 0.12 0.07 -0.04 3.22 3.23 4reqA1 ARG 612 HD3 0.06 -0.07 0.01 -0.04 3.22 3.18 4reqA1 GLY 613 H 0.04 0.07 -0.16 -0.55 8.43 7.84 4reqA1 GLY 613 HA2 -0.00 0.11 0.37 -0.51 4.01 3.97 4reqA1 GLY 613 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73 4reqA1 GLN 614 H -0.02 0.07 -0.32 -0.55 8.47 7.65 4reqA1 GLN 614 HA -0.10 0.06 0.27 -0.75 4.36 3.84 4reqA1 GLN 614 HB2 -0.04 0.01 -0.00 -0.04 2.15 2.07 4reqA1 GLN 614 HB3 -0.04 0.07 0.04 -0.04 2.02 2.06 4reqA1 GLN 614 HG2 -0.07 -0.05 -0.19 -0.04 2.40 2.04 4reqA1 GLN 614 HG3 -0.06 0.00 -0.18 -0.04 2.39 2.11 4reqA1 GLN 614 HE21 -0.04 0.38 -0.03 -0.04 6.97 7.23 4reqA1 GLN 614 HE22 -0.05 0.23 -0.09 -0.04 7.69 7.75 4reqA1 LYS 615 H -0.04 0.60 -0.17 -0.55 8.42 8.26 4reqA1 LYS 615 HA -0.05 0.06 0.59 -0.75 4.32 4.16 4reqA1 LYS 615 HB2 -0.02 0.10 0.14 -0.04 1.87 2.05 4reqA1 LYS 615 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.73 4reqA1 LYS 615 HG2 -0.03 0.04 0.04 -0.04 1.46 1.48 4reqA1 LYS 615 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 4reqA1 LYS 615 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.55 4reqA1 LYS 615 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.59 4reqA1 LYS 615 HE2 -0.02 -0.12 0.10 -0.04 2.99 2.91 4reqA1 LYS 615 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 4reqA1 VAL 616 H -0.05 0.50 -0.09 -0.55 8.24 8.05 4reqA1 VAL 616 HA -0.05 0.01 0.44 -0.75 4.13 3.77 4reqA1 VAL 616 HB -0.01 0.11 0.07 -0.04 2.12 2.25 4reqA1 VAL 616 HG13 -0.03 0.01 0.01 -0.04 0.97 0.91 4reqA1 VAL 616 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.89 4reqA1 ILE 617 H -0.15 0.57 -0.16 -0.55 8.25 7.96 4reqA1 ILE 617 HA -0.32 -0.03 0.37 -0.75 4.18 3.44 4reqA1 ILE 617 HB -0.28 0.15 0.07 -0.04 1.89 1.79 4reqA1 ILE 617 HG12 -0.19 0.13 0.03 -0.04 1.49 1.42 4reqA1 ILE 617 HG13 -0.27 -0.04 -0.12 -0.04 1.21 0.74 4reqA1 ILE 617 HG23 -0.84 -0.01 -0.21 -0.04 0.93 -0.17 4reqA1 ILE 617 HD13 -0.30 -0.02 -0.10 -0.04 0.88 0.42 4reqA1 ALA 618 H -0.15 0.48 -0.27 -0.55 8.40 7.91 4reqA1 ALA 618 HA -0.12 0.03 0.32 -0.75 4.34 3.82 4reqA1 ALA 618 HB3 -0.06 0.07 0.09 -0.04 1.41 1.46 4reqA1 THR 619 H -0.06 0.54 -0.04 -0.55 8.28 8.18 4reqA1 THR 619 HA 0.01 0.08 0.46 -0.75 4.39 4.19 4reqA1 THR 619 HB -0.01 0.16 0.16 -0.04 4.32 4.58 4reqA1 THR 619 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 4reqA1 ALA 620 H -0.14 0.59 -0.15 -0.55 8.40 8.15 4reqA1 ALA 620 HA -0.09 -0.11 0.33 -0.75 4.34 3.72 4reqA1 ALA 620 HB3 -0.68 0.00 0.04 -0.04 1.41 0.74 4reqA1 TYR 621 H 0.04 0.70 -0.16 -0.55 8.29 8.32 4reqA1 TYR 621 HA -0.05 -0.02 0.36 -0.75 4.56 4.09 4reqA1 TYR 621 HB2 -0.23 0.19 0.07 -0.04 3.06 3.06 4reqA1 TYR 621 HB3 -0.30 -0.01 -0.11 -0.04 2.98 2.51 4reqA1 TYR 621 HD2 -0.66 -0.04 -0.17 -0.04 7.15 6.25 4reqA1 TYR 621 HE2 -0.49 0.00 -0.16 -0.04 6.85 6.17 4reqA1 ALA 622 H 0.08 0.67 -0.10 -0.55 8.40 8.50 4reqA1 ALA 622 HA 0.11 0.27 0.40 -0.75 4.34 4.37 4reqA1 ALA 622 HB3 0.05 -0.02 0.14 -0.04 1.41 1.54 4reqA1 ASP 623 H 0.07 0.52 -0.09 -0.55 8.40 8.34 4reqA1 ASP 623 HA 0.06 0.01 0.38 -0.75 4.63 4.33 4reqA1 ASP 623 HB2 0.12 0.23 0.12 -0.04 2.71 3.14 4reqA1 ASP 623 HB3 0.11 -0.07 0.07 -0.04 2.70 2.78 4reqA1 LEU 624 H 0.09 0.37 -0.38 -0.55 8.37 7.90 4reqA1 LEU 624 HA 0.04 0.07 0.75 -0.75 4.35 4.45 4reqA1 LEU 624 HB2 0.10 0.08 0.07 -0.04 1.64 1.85 4reqA1 LEU 624 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 4reqA1 LEU 624 HG 0.06 0.23 -0.09 -0.04 1.64 1.80 4reqA1 LEU 624 HD13 -0.06 -0.05 -0.14 -0.04 0.93 0.64 4reqA1 LEU 624 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 4reqA1 GLY 625 H 0.06 0.36 -0.16 -0.55 8.43 8.14 4reqA1 GLY 625 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 4reqA1 GLY 625 HA3 -0.07 0.08 0.71 -0.51 4.01 4.22 4reqA1 PHE 626 H 0.25 0.32 0.04 -0.55 8.34 8.39 4reqA1 PHE 626 HA -0.08 0.19 0.55 -0.75 4.62 4.53 4reqA1 PHE 626 HB2 0.01 -0.04 -0.23 -0.04 3.15 2.84 4reqA1 PHE 626 HB3 0.01 0.05 -0.25 -0.04 3.06 2.84 4reqA1 PHE 626 HD2 -0.22 0.06 -0.18 -0.04 7.28 6.90 4reqA1 PHE 626 HE2 -0.42 -0.04 -0.13 -0.04 7.38 6.75 4reqA1 PHE 626 HZ -0.36 -0.00 -0.06 -0.04 7.32 6.86 4reqA1 ASP 627 H 0.14 0.75 0.27 -0.55 8.40 9.00 4reqA1 ASP 627 HA 0.08 0.08 0.67 -0.75 4.63 4.71 4reqA1 ASP 627 HB2 0.10 0.07 0.09 -0.04 2.71 2.92 4reqA1 ASP 627 HB3 0.07 -0.01 0.02 -0.04 2.70 2.75 4reqA1 VAL 628 H 0.07 0.19 0.08 -0.55 8.24 8.04 4reqA1 VAL 628 HA 0.06 0.27 1.15 -0.75 4.13 4.86 4reqA1 VAL 628 HB 0.04 -0.02 0.06 -0.04 2.12 2.15 4reqA1 VAL 628 HG13 -0.03 -0.05 -0.25 -0.04 0.97 0.60 4reqA1 VAL 628 HG23 0.08 0.04 -0.26 -0.04 0.95 0.77 4reqA1 ASP 629 H 0.02 0.77 0.39 -0.55 8.40 9.04 4reqA1 ASP 629 HA 0.01 0.18 0.89 -0.75 4.63 4.95 4reqA1 ASP 629 HB2 0.01 -0.09 0.11 -0.04 2.71 2.71 4reqA1 ASP 629 HB3 0.01 0.01 -0.05 -0.04 2.70 2.62 4reqA1 VAL 630 H -0.00 0.22 0.07 -0.55 8.24 7.98 4reqA1 VAL 630 HA -0.03 0.11 0.86 -0.75 4.13 4.32 4reqA1 VAL 630 HB -0.01 -0.01 0.09 -0.04 2.12 2.14 4reqA1 VAL 630 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 4reqA1 VAL 630 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.76 4reqA1 GLY 631 H -0.03 0.56 0.21 -0.55 8.43 8.63 4reqA1 GLY 631 HA2 -0.01 0.10 0.47 -0.51 4.01 4.05 4reqA1 GLY 631 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.74 4reqA1 PRO 632 HA -0.03 0.05 0.42 -0.51 4.44 4.36 4reqA1 PRO 632 HB2 0.01 0.19 -0.02 -0.04 2.28 2.42 4reqA1 PRO 632 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 4reqA1 PRO 632 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 4reqA1 PRO 632 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 4reqA1 PRO 632 HD2 -0.01 0.01 0.18 -0.04 3.68 3.83 4reqA1 PRO 632 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 4reqA1 LEU 633 H -0.12 0.08 0.11 -0.55 8.37 7.90 4reqA1 LEU 633 HA -0.24 0.07 0.44 -0.75 4.35 3.87 4reqA1 LEU 633 HB2 -0.57 -0.03 -0.00 -0.04 1.64 1.00 4reqA1 LEU 633 HB3 -1.49 0.02 -0.03 -0.04 1.64 0.09 4reqA1 LEU 633 HG -0.19 -0.02 0.02 -0.04 1.64 1.41 4reqA1 LEU 633 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.59 4reqA1 LEU 633 HD23 -0.23 0.02 -0.05 -0.04 0.89 0.59 4reqA1 PHE 634 H -0.31 0.15 0.00 -0.55 8.34 7.63 4reqA1 PHE 634 HA 0.01 0.36 0.27 -0.75 4.62 4.51 4reqA1 PHE 634 HB2 0.04 0.09 0.01 -0.04 3.15 3.25 4reqA1 PHE 634 HB3 0.03 -0.10 0.07 -0.04 3.06 3.01 4reqA1 PHE 634 HD2 0.04 -0.00 -0.11 -0.04 7.28 7.16 4reqA1 PHE 634 HE2 -0.04 0.06 -0.07 -0.04 7.38 7.29 4reqA1 PHE 634 HZ -0.35 0.16 -0.03 -0.04 7.32 7.06 4reqA1 GLN 635 H 0.03 0.44 -0.10 -0.55 8.47 8.30 4reqA1 GLN 635 HA 0.06 0.08 0.46 -0.75 4.36 4.21 4reqA1 GLN 635 HB2 0.02 0.13 0.08 -0.04 2.15 2.34 4reqA1 GLN 635 HB3 0.02 -0.04 -0.16 -0.04 2.02 1.81 4reqA1 GLN 635 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.28 4reqA1 GLN 635 HG3 0.01 0.30 -0.06 -0.04 2.39 2.60 4reqA1 GLN 635 HE21 0.01 0.01 -0.14 -0.04 6.97 6.81 4reqA1 GLN 635 HE22 0.01 0.01 -0.14 -0.04 7.69 7.53 4reqA1 THR 636 H 0.03 0.14 0.22 -0.55 8.28 8.12 4reqA1 THR 636 HA 0.02 0.09 0.54 -0.75 4.39 4.28 4reqA1 THR 636 HB 0.01 0.03 0.15 -0.04 4.32 4.46 4reqA1 THR 636 HG23 0.00 0.05 0.09 -0.04 1.22 1.33 4reqA1 PRO 637 HA 0.01 0.10 0.30 -0.51 4.44 4.35 4reqA1 PRO 637 HB2 0.01 0.09 -0.21 -0.04 2.28 2.13 4reqA1 PRO 637 HB3 0.01 0.09 -0.05 -0.04 2.02 2.03 4reqA1 PRO 637 HG2 0.01 0.05 0.04 -0.04 2.03 2.08 4reqA1 PRO 637 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 4reqA1 PRO 637 HD2 0.01 0.11 0.19 -0.04 3.68 3.94 4reqA1 PRO 637 HD3 0.01 0.11 0.26 -0.04 3.65 3.99 4reqA1 GLU 638 H 0.01 0.06 -0.26 -0.55 8.60 7.86 4reqA1 GLU 638 HA 0.01 0.15 0.47 -0.75 4.29 4.17 4reqA1 GLU 638 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 4reqA1 GLU 638 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 4reqA1 GLU 638 HG2 0.01 0.02 -0.20 -0.04 2.34 2.12 4reqA1 GLU 638 HG3 0.01 0.07 0.03 -0.04 2.34 2.40 4reqA1 GLU 639 H 0.01 0.03 -0.12 -0.55 8.60 7.98 4reqA1 GLU 639 HA 0.01 0.11 0.38 -0.75 4.29 4.04 4reqA1 GLU 639 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 4reqA1 GLU 639 HB3 0.02 0.09 -0.04 -0.04 1.99 2.02 4reqA1 GLU 639 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 4reqA1 GLU 639 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 4reqA1 THR 640 H 0.01 0.37 -0.28 -0.55 8.28 7.83 4reqA1 THR 640 HA 0.01 0.06 0.32 -0.75 4.39 4.02 4reqA1 THR 640 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 4reqA1 THR 640 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 4reqA1 ALA 641 H 0.01 0.37 -0.26 -0.55 8.40 7.97 4reqA1 ALA 641 HA 0.01 0.07 0.39 -0.75 4.34 4.06 4reqA1 ALA 641 HB3 0.01 0.07 0.01 -0.04 1.41 1.45 4reqA1 ARG 642 H 0.01 0.49 -0.17 -0.55 8.46 8.24 4reqA1 ARG 642 HA 0.01 0.04 0.35 -0.75 4.34 3.99 4reqA1 ARG 642 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 4reqA1 ARG 642 HB3 0.01 0.06 0.16 -0.04 1.80 1.99 4reqA1 ARG 642 HG2 0.01 0.01 -0.14 -0.04 1.67 1.50 4reqA1 ARG 642 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 4reqA1 ARG 642 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 4reqA1 ARG 642 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 4reqA1 GLN 643 H 0.01 0.54 -0.17 -0.55 8.47 8.30 4reqA1 GLN 643 HA 0.01 0.02 0.37 -0.75 4.36 4.00 4reqA1 GLN 643 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 4reqA1 GLN 643 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 4reqA1 GLN 643 HG2 0.01 0.00 -0.28 -0.04 2.40 2.09 4reqA1 GLN 643 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 4reqA1 GLN 643 HE21 -0.00 0.04 -0.13 -0.04 6.97 6.83 4reqA1 GLN 643 HE22 0.01 -0.00 -0.14 -0.04 7.69 7.51 4reqA1 ALA 644 H 0.01 0.62 -0.22 -0.55 8.40 8.27 4reqA1 ALA 644 HA 0.02 -0.06 0.31 -0.75 4.34 3.85 4reqA1 ALA 644 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 4reqA1 VAL 645 H 0.01 0.73 -0.01 -0.55 8.24 8.41 4reqA1 VAL 645 HA 0.00 0.01 0.41 -0.75 4.13 3.79 4reqA1 VAL 645 HB 0.01 0.05 0.15 -0.04 2.12 2.28 4reqA1 VAL 645 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 4reqA1 VAL 645 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 4reqA1 GLU 646 H 0.01 0.56 -0.10 -0.55 8.60 8.52 4reqA1 GLU 646 HA 0.00 -0.01 0.35 -0.75 4.29 3.88 4reqA1 GLU 646 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 4reqA1 GLU 646 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 4reqA1 GLU 646 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 4reqA1 GLU 646 HG3 0.01 0.23 0.12 -0.04 2.34 2.66 4reqA1 ALA 647 H 0.01 0.47 -0.26 -0.55 8.40 8.08 4reqA1 ALA 647 HA 0.01 0.05 0.66 -0.75 4.34 4.31 4reqA1 ALA 647 HB3 0.02 -0.04 0.01 -0.04 1.41 1.36 4reqA1 ASP 648 H 0.00 0.47 -0.20 -0.55 8.40 8.12 4reqA1 ASP 648 HA -0.02 0.02 0.31 -0.75 4.63 4.19 4reqA1 ASP 648 HB2 -0.01 0.00 -0.17 -0.04 2.71 2.49 4reqA1 ASP 648 HB3 -0.01 0.05 0.03 -0.04 2.70 2.72 4reqA1 VAL 649 H 0.01 0.16 -0.12 -0.55 8.24 7.75 4reqA1 VAL 649 HA 0.06 0.09 0.44 -0.75 4.13 3.98 4reqA1 VAL 649 HB 0.08 -0.03 -0.15 -0.04 2.12 1.98 4reqA1 VAL 649 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 4reqA1 VAL 649 HG23 0.03 -0.01 -0.25 -0.04 0.95 0.69 4reqA1 HIS 650 H 0.25 0.37 0.28 -0.55 8.41 8.76 4reqA1 HIS 650 HA 0.07 0.19 0.63 -0.75 4.63 4.77 4reqA1 HIS 650 HB2 0.08 0.06 0.18 -0.04 3.26 3.54 4reqA1 HIS 650 HB3 0.11 -0.02 0.05 -0.04 3.20 3.30 4reqA1 HIS 650 HD2 0.23 0.01 0.01 -0.04 6.97 7.18 4reqA1 HIS 650 HE1 0.23 0.18 -0.07 -0.04 7.75 8.05 4reqA1 VAL 651 H 0.14 0.25 0.16 -0.55 8.24 8.25 4reqA1 VAL 651 HA 0.08 0.29 0.56 -0.75 4.13 4.30 4reqA1 VAL 651 HB 0.12 0.12 -0.27 -0.04 2.12 2.04 4reqA1 VAL 651 HG13 0.11 0.00 -0.08 -0.04 0.97 0.96 4reqA1 VAL 651 HG23 0.07 -0.03 -0.33 -0.04 0.95 0.62 4reqA1 VAL 652 H 0.04 0.78 0.22 -0.55 8.24 8.73 4reqA1 VAL 652 HA 0.02 0.11 0.95 -0.75 4.13 4.45 4reqA1 VAL 652 HB 0.02 -0.00 0.16 -0.04 2.12 2.26 4reqA1 VAL 652 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 4reqA1 VAL 652 HG23 0.02 0.02 -0.12 -0.04 0.95 0.84 4reqA1 GLY 653 H -0.01 0.84 0.23 -0.55 8.43 8.93 4reqA1 GLY 653 HA2 0.00 0.09 0.74 -0.51 4.01 4.34 4reqA1 GLY 653 HA3 -0.06 -0.02 0.26 -0.51 4.01 3.68 4reqA1 VAL 654 H 0.00 0.78 0.28 -0.55 8.24 8.76 4reqA1 VAL 654 HA -0.01 0.09 0.58 -0.75 4.13 4.04 4reqA1 VAL 654 HB 0.01 0.02 0.19 -0.04 2.12 2.29 4reqA1 VAL 654 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 4reqA1 VAL 654 HG23 0.01 0.02 -0.10 -0.04 0.95 0.85 4reqA1 SER 655 H -0.02 0.65 0.27 -0.55 8.46 8.82 4reqA1 SER 655 HA -0.02 0.19 0.83 -0.75 4.49 4.74 4reqA1 SER 655 HB2 -0.06 0.05 -0.14 -0.04 3.95 3.77 4reqA1 SER 655 HB3 -0.03 0.07 0.10 -0.04 3.93 4.03 4reqA1 SER 656 H -0.02 0.89 0.25 -0.55 8.46 9.04 4reqA1 SER 656 HA 0.03 0.09 1.00 -0.75 4.49 4.85 4reqA1 SER 656 HB2 0.05 0.06 -0.08 -0.04 3.95 3.93 4reqA1 SER 656 HB3 0.00 0.14 0.08 -0.04 3.93 4.10 4reqA1 LEU 657 H 0.00 0.09 0.24 -0.55 8.37 8.15 4reqA1 LEU 657 HA -0.10 0.18 1.08 -0.75 4.35 4.76 4reqA1 LEU 657 HB2 -0.42 -0.01 0.05 -0.04 1.64 1.23 4reqA1 LEU 657 HB3 -0.68 0.08 0.14 -0.04 1.64 1.14 4reqA1 LEU 657 HG -0.12 -0.12 0.07 -0.04 1.64 1.43 4reqA1 LEU 657 HD13 -0.03 -0.00 -0.28 -0.04 0.93 0.57 4reqA1 LEU 657 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.71 4reqA1 ALA 658 H 0.06 -0.02 0.19 -0.55 8.40 8.09 4reqA1 ALA 658 HA 0.13 0.33 0.79 -0.75 4.34 4.82 4reqA1 ALA 658 HB3 0.15 -0.02 0.15 -0.04 1.41 1.66 4reqA1 GLY 659 H 0.13 0.10 -0.20 -0.55 8.43 7.92 4reqA1 GLY 659 HA2 0.22 0.12 0.30 -0.51 4.01 4.14 4reqA1 GLY 659 HA3 0.09 0.24 0.63 -0.51 4.01 4.46 4reqA1 GLY 660 H 0.11 0.00 -0.13 -0.55 8.43 7.87 4reqA1 GLY 660 HA2 -0.02 0.31 0.68 -0.51 4.01 4.47 4reqA1 GLY 660 HA3 0.03 -0.00 0.23 -0.51 4.01 3.76 4reqA1 HIS 661 H 0.20 0.10 -0.27 -0.55 8.41 7.90 4reqA1 HIS 661 HA 0.02 0.04 0.28 -0.75 4.63 4.21 4reqA1 HIS 661 HB2 0.02 0.09 -0.06 -0.04 3.26 3.27 4reqA1 HIS 661 HB3 0.02 0.00 0.00 -0.04 3.20 3.18 4reqA1 HIS 661 HD2 0.05 0.06 -0.11 -0.04 6.97 6.92 4reqA1 HIS 661 HE1 0.03 0.07 0.07 -0.04 7.75 7.87 4reqA1 LEU 662 H -0.58 0.12 -0.16 -0.55 8.37 7.21 4reqA1 LEU 662 HA -0.03 0.11 0.37 -0.75 4.35 4.05 4reqA1 LEU 662 HB2 -0.17 -0.02 0.07 -0.04 1.64 1.48 4reqA1 LEU 662 HB3 -0.07 0.05 0.02 -0.04 1.64 1.61 4reqA1 LEU 662 HG -0.44 -0.07 0.05 -0.04 1.64 1.14 4reqA1 LEU 662 HD13 -0.06 0.01 0.04 -0.04 0.93 0.88 4reqA1 LEU 662 HD23 0.06 0.02 -0.02 -0.04 0.89 0.90 4reqA1 THR 663 H -0.06 0.13 -0.16 -0.55 8.28 7.65 4reqA1 THR 663 HA -0.01 0.14 0.65 -0.75 4.39 4.42 4reqA1 THR 663 HB -0.01 0.00 0.04 -0.04 4.32 4.31 4reqA1 THR 663 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 4reqA1 LEU 664 H 0.00 0.39 0.06 -0.55 8.37 8.28 4reqA1 LEU 664 HA 0.01 -0.02 0.30 -0.75 4.35 3.90 4reqA1 LEU 664 HB2 0.04 0.03 -0.03 -0.04 1.64 1.64 4reqA1 LEU 664 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.54 4reqA1 LEU 664 HG 0.02 0.05 0.04 -0.04 1.64 1.71 4reqA1 LEU 664 HD13 0.05 -0.06 -0.24 -0.04 0.93 0.64 4reqA1 LEU 664 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 4reqA1 VAL 665 H 0.04 0.63 -0.07 -0.55 8.24 8.29 4reqA1 VAL 665 HA 0.03 0.02 0.49 -0.75 4.13 3.91 4reqA1 VAL 665 HB 0.05 0.06 0.03 -0.04 2.12 2.22 4reqA1 VAL 665 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 4reqA1 VAL 665 HG23 0.05 -0.03 -0.06 -0.04 0.95 0.87 4reqA1 PRO 666 HA 0.01 0.25 0.51 -0.51 4.44 4.70 4reqA1 PRO 666 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 4reqA1 PRO 666 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 4reqA1 PRO 666 HG2 0.00 0.06 0.17 -0.04 2.03 2.22 4reqA1 PRO 666 HG3 0.01 0.03 0.14 -0.04 2.03 2.16 4reqA1 PRO 666 HD2 0.01 0.00 -0.37 -0.04 3.68 3.29 4reqA1 PRO 666 HD3 0.02 0.05 0.08 -0.04 3.65 3.77 4reqA1 ALA 667 H 0.01 0.39 -0.17 -0.55 8.40 8.08 4reqA1 ALA 667 HA 0.01 0.00 0.37 -0.75 4.34 3.97 4reqA1 ALA 667 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 4reqA1 LEU 668 H 0.01 0.43 -0.17 -0.55 8.37 8.10 4reqA1 LEU 668 HA 0.01 0.02 0.44 -0.75 4.35 4.07 4reqA1 LEU 668 HB2 0.02 0.00 0.13 -0.04 1.64 1.75 4reqA1 LEU 668 HB3 0.02 0.17 0.06 -0.04 1.64 1.84 4reqA1 LEU 668 HG 0.01 -0.11 -0.03 -0.04 1.64 1.47 4reqA1 LEU 668 HD13 0.02 0.01 -0.11 -0.04 0.93 0.80 4reqA1 LEU 668 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 4reqA1 ARG 669 H 0.01 0.44 -0.10 -0.55 8.46 8.26 4reqA1 ARG 669 HA 0.01 0.08 0.46 -0.75 4.34 4.13 4reqA1 ARG 669 HB2 0.01 0.08 0.21 -0.04 1.90 2.16 4reqA1 ARG 669 HB3 0.01 0.07 0.29 -0.04 1.80 2.14 4reqA1 ARG 669 HG2 0.01 0.12 0.02 -0.04 1.67 1.78 4reqA1 ARG 669 HG3 0.01 -0.10 -0.10 -0.04 1.67 1.44 4reqA1 ARG 669 HD2 0.01 0.02 0.09 -0.04 3.22 3.30 4reqA1 ARG 669 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 4reqA1 LYS 670 H 0.01 0.49 -0.02 -0.55 8.42 8.34 4reqA1 LYS 670 HA 0.01 0.00 0.43 -0.75 4.32 4.01 4reqA1 LYS 670 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 4reqA1 LYS 670 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 4reqA1 LYS 670 HG2 0.01 0.38 0.13 -0.04 1.46 1.94 4reqA1 LYS 670 HG3 0.01 -0.08 0.01 -0.04 1.46 1.35 4reqA1 LYS 670 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 4reqA1 LYS 670 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.50 4reqA1 LYS 670 HE2 0.01 0.10 0.08 -0.04 2.99 3.14 4reqA1 LYS 670 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 4reqA1 GLU 671 H 0.01 0.48 -0.17 -0.55 8.60 8.37 4reqA1 GLU 671 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 4reqA1 GLU 671 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 4reqA1 GLU 671 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 4reqA1 GLU 671 HG2 0.01 -0.14 0.10 -0.04 2.34 2.27 4reqA1 GLU 671 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 4reqA1 LEU 672 H 0.01 0.55 -0.21 -0.55 8.37 8.17 4reqA1 LEU 672 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 4reqA1 LEU 672 HB2 0.01 0.11 0.21 -0.04 1.64 1.94 4reqA1 LEU 672 HB3 0.01 0.23 0.07 -0.04 1.64 1.91 4reqA1 LEU 672 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 4reqA1 LEU 672 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 4reqA1 LEU 672 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 4reqA1 ASP 673 H 0.01 0.58 -0.06 -0.55 8.40 8.39 4reqA1 ASP 673 HA 0.01 -0.07 0.29 -0.75 4.63 4.11 4reqA1 ASP 673 HB2 0.01 0.14 0.23 -0.04 2.71 3.05 4reqA1 ASP 673 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 4reqA1 LYS 674 H 0.01 0.74 -0.02 -0.55 8.42 8.60 4reqA1 LYS 674 HA 0.01 -0.05 0.33 -0.75 4.32 3.85 4reqA1 LYS 674 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 4reqA1 LYS 674 HB3 0.01 0.12 0.14 -0.04 1.79 2.01 4reqA1 LYS 674 HG2 0.01 0.01 -0.08 -0.04 1.46 1.35 4reqA1 LYS 674 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 4reqA1 LYS 674 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 4reqA1 LYS 674 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 4reqA1 LYS 674 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 4reqA1 LYS 674 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 4reqA1 LEU 675 H 0.01 0.39 -0.40 -0.55 8.37 7.82 4reqA1 LEU 675 HA 0.01 -0.00 0.59 -0.75 4.35 4.19 4reqA1 LEU 675 HB2 0.01 0.17 0.11 -0.04 1.64 1.89 4reqA1 LEU 675 HB3 0.01 -0.03 0.06 -0.04 1.64 1.63 4reqA1 LEU 675 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 4reqA1 LEU 675 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 4reqA1 LEU 675 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 4reqA1 GLY 676 H 0.01 0.70 -0.16 -0.55 8.43 8.43 4reqA1 GLY 676 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 4reqA1 GLY 676 HA3 0.00 -0.01 0.45 -0.51 4.01 3.94 4reqA1 ARG 677 H 0.01 0.41 -0.01 -0.55 8.46 8.31 4reqA1 ARG 677 HA 0.01 0.12 0.66 -0.75 4.34 4.37 4reqA1 ARG 677 HB2 0.01 0.03 0.03 -0.04 1.90 1.93 4reqA1 ARG 677 HB3 0.01 -0.12 0.11 -0.04 1.80 1.75 4reqA1 ARG 677 HG2 0.00 0.09 -0.26 -0.04 1.67 1.46 4reqA1 ARG 677 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.55 4reqA1 ARG 677 HD2 0.00 0.21 0.21 -0.04 3.22 3.60 4reqA1 ARG 677 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 4reqA1 PRO 678 HA 0.02 0.18 0.48 -0.51 4.44 4.61 4reqA1 PRO 678 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 4reqA1 PRO 678 HB3 0.01 -0.04 0.05 -0.04 2.02 2.01 4reqA1 PRO 678 HG2 0.01 0.08 -0.10 -0.04 2.03 1.98 4reqA1 PRO 678 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 4reqA1 PRO 678 HD2 0.01 0.16 0.03 -0.04 3.68 3.83 4reqA1 PRO 678 HD3 0.01 0.10 -0.14 -0.04 3.65 3.58 4reqA1 ASP 679 H 0.02 0.04 -0.32 -0.55 8.40 7.59 4reqA1 ASP 679 HA 0.03 0.07 0.43 -0.75 4.63 4.41 4reqA1 ASP 679 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 4reqA1 ASP 679 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 4reqA1 ILE 680 H 0.02 0.14 -0.27 -0.55 8.25 7.60 4reqA1 ILE 680 HA 0.05 0.19 0.42 -0.75 4.18 4.09 4reqA1 ILE 680 HB 0.02 0.02 0.07 -0.04 1.89 1.97 4reqA1 ILE 680 HG12 0.01 0.40 -0.08 -0.04 1.49 1.78 4reqA1 ILE 680 HG13 0.01 -0.12 -0.07 -0.04 1.21 0.99 4reqA1 ILE 680 HG23 0.04 -0.03 -0.40 -0.04 0.93 0.50 4reqA1 ILE 680 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 4reqA1 LEU 681 H 0.08 0.55 0.36 -0.55 8.37 8.81 4reqA1 LEU 681 HA 0.04 0.15 0.50 -0.75 4.35 4.28 4reqA1 LEU 681 HB2 0.08 -0.02 0.16 -0.04 1.64 1.81 4reqA1 LEU 681 HB3 0.05 -0.10 0.09 -0.04 1.64 1.64 4reqA1 LEU 681 HG 0.08 0.20 0.13 -0.04 1.64 2.01 4reqA1 LEU 681 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.89 4reqA1 LEU 681 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 4reqA1 ILE 682 H 0.02 0.31 0.25 -0.55 8.25 8.28 4reqA1 ILE 682 HA 0.03 0.24 1.17 -0.75 4.18 4.86 4reqA1 ILE 682 HB 0.01 0.13 0.01 -0.04 1.89 2.00 4reqA1 ILE 682 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.35 4reqA1 ILE 682 HG13 0.02 0.12 -0.29 -0.04 1.21 1.02 4reqA1 ILE 682 HG23 0.01 -0.05 -0.19 -0.04 0.93 0.66 4reqA1 ILE 682 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 4reqA1 THR 683 H 0.02 0.63 0.41 -0.55 8.28 8.80 4reqA1 THR 683 HA -0.02 0.06 1.15 -0.75 4.39 4.83 4reqA1 THR 683 HB 0.10 0.05 0.01 -0.04 4.32 4.44 4reqA1 THR 683 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.18 4reqA1 VAL 684 H -0.09 0.63 0.34 -0.55 8.24 8.57 4reqA1 VAL 684 HA -0.01 0.26 1.22 -0.75 4.13 4.86 4reqA1 VAL 684 HB -0.08 -0.03 0.07 -0.04 2.12 2.03 4reqA1 VAL 684 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 4reqA1 VAL 684 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 4reqA1 GLY 685 H -0.00 0.74 0.38 -0.55 8.43 8.99 4reqA1 GLY 685 HA2 0.02 0.18 1.01 -0.51 4.01 4.70 4reqA1 GLY 685 HA3 0.06 -0.00 0.34 -0.51 4.01 3.89 4reqA1 GLY 686 H 0.00 0.58 0.31 -0.55 8.43 8.78 4reqA1 GLY 686 HA2 -0.02 -0.07 0.25 -0.51 4.01 3.66 4reqA1 GLY 686 HA3 -0.04 0.31 0.89 -0.51 4.01 4.66 4reqA1 VAL 687 H -0.07 0.14 0.26 -0.55 8.24 8.03 4reqA1 VAL 687 HA -0.02 0.14 0.73 -0.75 4.13 4.22 4reqA1 VAL 687 HB -0.06 -0.07 0.26 -0.04 2.12 2.21 4reqA1 VAL 687 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 4reqA1 VAL 687 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 4reqA1 ILE 688 H 0.01 0.32 0.16 -0.55 8.25 8.19 4reqA1 ILE 688 HA -0.22 0.09 0.76 -0.75 4.18 4.05 4reqA1 ILE 688 HB 0.07 0.03 -0.03 -0.04 1.89 1.92 4reqA1 ILE 688 HG12 -0.53 -0.09 -0.20 -0.04 1.49 0.63 4reqA1 ILE 688 HG13 -0.23 0.02 -0.73 -0.04 1.21 0.23 4reqA1 ILE 688 HG23 0.07 0.01 -0.23 -0.04 0.93 0.74 4reqA1 ILE 688 HD13 -0.12 0.01 -0.37 -0.04 0.88 0.36 4reqA1 PRO 689 HA -0.05 0.11 0.45 -0.51 4.44 4.43 4reqA1 PRO 689 HB2 -0.03 -0.17 -0.05 -0.04 2.28 1.99 4reqA1 PRO 689 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 4reqA1 PRO 689 HG2 0.10 -0.03 0.07 -0.04 2.03 2.13 4reqA1 PRO 689 HG3 0.05 0.18 0.08 -0.04 2.03 2.29 4reqA1 PRO 689 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 4reqA1 PRO 689 HD3 0.03 0.30 0.07 -0.04 3.65 4.01 4reqA1 GLU 690 H -0.25 0.19 0.22 -0.55 8.60 8.21 4reqA1 GLU 690 HA -1.84 0.13 0.37 -0.75 4.29 2.20 4reqA1 GLU 690 HB2 -0.33 0.07 0.20 -0.04 2.09 1.99 4reqA1 GLU 690 HB3 -0.26 -0.04 0.14 -0.04 1.99 1.79 4reqA1 GLN 691 H -0.18 0.09 -0.18 -0.55 8.47 7.66 4reqA1 GLN 691 HA -0.09 0.09 0.42 -0.75 4.36 4.03 4reqA1 GLN 691 HB2 -0.04 0.00 -0.04 -0.04 2.15 2.02 4reqA1 GLN 691 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 4reqA1 GLN 691 HG2 -0.04 0.03 0.04 -0.04 2.40 2.38 4reqA1 GLN 691 HG3 -0.07 0.03 0.05 -0.04 2.39 2.37 4reqA1 GLN 691 HE21 -0.05 0.22 0.16 -0.04 6.97 7.26 4reqA1 GLN 691 HE22 -0.05 -0.01 0.05 -0.04 7.69 7.64 4reqA1 ASP 692 H -0.03 0.48 -0.30 -0.55 8.40 8.00 4reqA1 ASP 692 HA 0.07 0.13 0.82 -0.75 4.63 4.90 4reqA1 ASP 692 HB2 0.24 0.17 0.01 -0.04 2.71 3.09 4reqA1 ASP 692 HB3 0.26 -0.07 0.10 -0.04 2.70 2.95 4reqA1 PHE 693 H 0.06 0.43 -0.18 -0.55 8.34 8.10 4reqA1 PHE 693 HA -0.00 0.06 0.35 -0.75 4.62 4.27 4reqA1 PHE 693 HB2 -0.01 0.09 0.13 -0.04 3.15 3.32 4reqA1 PHE 693 HB3 -0.02 0.02 0.00 -0.04 3.06 3.03 4reqA1 PHE 693 HD2 -0.02 -0.05 -0.08 -0.04 7.28 7.09 4reqA1 PHE 693 HE2 -0.04 0.07 -0.11 -0.04 7.38 7.27 4reqA1 PHE 693 HZ -0.03 0.00 -0.02 -0.04 7.32 7.24 4reqA1 ASP 694 H 0.11 0.16 -0.16 -0.55 8.40 7.96 4reqA1 ASP 694 HA 0.07 0.14 0.43 -0.75 4.63 4.52 4reqA1 ASP 694 HB2 0.04 -0.03 0.07 -0.04 2.71 2.75 4reqA1 ASP 694 HB3 0.04 0.06 -0.01 -0.04 2.70 2.74 4reqA1 GLU 695 H 0.06 0.09 -0.19 -0.55 8.60 8.01 4reqA1 GLU 695 HA 0.03 0.08 0.39 -0.75 4.29 4.04 4reqA1 GLU 695 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 4reqA1 GLU 695 HB3 0.06 0.04 0.12 -0.04 1.99 2.17 4reqA1 GLU 695 HG2 0.03 0.03 -0.12 -0.04 2.34 2.25 4reqA1 GLU 695 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 4reqA1 LEU 696 H 0.10 0.44 -0.16 -0.55 8.37 8.20 4reqA1 LEU 696 HA 0.06 0.01 0.25 -0.75 4.35 3.91 4reqA1 LEU 696 HB2 0.04 0.11 0.03 -0.04 1.64 1.78 4reqA1 LEU 696 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.54 4reqA1 LEU 696 HG 0.20 0.15 -0.04 -0.04 1.64 1.90 4reqA1 LEU 696 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 4reqA1 LEU 696 HD23 0.19 -0.04 -0.16 -0.04 0.89 0.84 4reqA1 ARG 697 H 0.04 0.43 -0.23 -0.55 8.46 8.14 4reqA1 ARG 697 HA -0.01 0.25 0.45 -0.75 4.34 4.27 4reqA1 ARG 697 HB2 0.02 0.00 0.22 -0.04 1.90 2.10 4reqA1 ARG 697 HB3 0.00 -0.01 0.05 -0.04 1.80 1.81 4reqA1 ARG 697 HG2 -0.05 0.12 -0.01 -0.04 1.67 1.68 4reqA1 ARG 697 HG3 -0.01 0.13 0.07 -0.04 1.67 1.81 4reqA1 ARG 697 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.11 4reqA1 ARG 697 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.21 4reqA1 LYS 698 H 0.02 0.49 -0.09 -0.55 8.42 8.29 4reqA1 LYS 698 HA 0.01 0.06 0.41 -0.75 4.32 4.05 4reqA1 LYS 698 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 4reqA1 LYS 698 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 4reqA1 LYS 698 HG2 0.01 0.00 0.03 -0.04 1.46 1.47 4reqA1 LYS 698 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 4reqA1 ASP 699 H 0.02 0.32 -0.31 -0.55 8.40 7.88 4reqA1 ASP 699 HA 0.01 0.04 0.57 -0.75 4.63 4.49 4reqA1 ASP 699 HB2 0.03 0.09 0.15 -0.04 2.71 2.93 4reqA1 ASP 699 HB3 0.02 -0.12 -0.02 -0.04 2.70 2.54 4reqA1 GLY 700 H 0.01 0.38 -0.31 -0.55 8.43 7.96 4reqA1 GLY 700 HA2 0.01 0.04 0.24 -0.51 4.01 3.78 4reqA1 GLY 700 HA3 0.01 0.12 0.85 -0.51 4.01 4.49 4reqA1 ALA 701 H -0.00 0.39 -0.01 -0.55 8.40 8.23 4reqA1 ALA 701 HA -0.02 0.10 0.38 -0.75 4.34 4.04 4reqA1 ALA 701 HB3 -0.05 -0.04 -0.16 -0.04 1.41 1.12 4reqA1 VAL 702 H -0.02 0.75 0.53 -0.55 8.24 8.94 4reqA1 VAL 702 HA -0.03 0.16 0.68 -0.75 4.13 4.19 4reqA1 VAL 702 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 4reqA1 VAL 702 HG13 0.01 0.05 0.08 -0.04 0.97 1.07 4reqA1 VAL 702 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 4reqA1 GLU 703 H -0.11 0.16 0.18 -0.55 8.60 8.29 4reqA1 GLU 703 HA -0.24 0.19 0.72 -0.75 4.29 4.20 4reqA1 GLU 703 HB2 -0.21 -0.10 0.01 -0.04 2.09 1.75 4reqA1 GLU 703 HB3 -0.66 -0.00 -0.04 -0.04 1.99 1.25 4reqA1 GLU 703 HG2 -0.01 0.03 -0.36 -0.04 2.34 1.95 4reqA1 GLU 703 HG3 0.12 -0.03 -0.14 -0.04 2.34 2.26 4reqA1 ILE 704 H -0.50 0.27 0.09 -0.55 8.25 7.56 4reqA1 ILE 704 HA -0.35 0.28 0.95 -0.75 4.18 4.31 4reqA1 ILE 704 HB -0.66 -0.02 0.10 -0.04 1.89 1.27 4reqA1 ILE 704 HG12 -0.23 -0.04 -0.08 -0.04 1.49 1.10 4reqA1 ILE 704 HG13 -0.26 0.03 -0.43 -0.04 1.21 0.51 4reqA1 ILE 704 HG23 -0.64 -0.02 -0.16 -0.04 0.93 0.06 4reqA1 ILE 704 HD13 -0.29 -0.02 -0.05 -0.04 0.88 0.48 4reqA1 TYR 705 H -0.14 0.68 0.32 -0.55 8.29 8.59 4reqA1 TYR 705 HA -0.09 0.19 1.09 -0.75 4.56 5.01 4reqA1 TYR 705 HB2 -0.07 -0.08 0.16 -0.04 3.06 3.03 4reqA1 TYR 705 HB3 -0.05 0.00 -0.01 -0.04 2.98 2.88 4reqA1 TYR 705 HD2 -0.05 0.01 -0.15 -0.04 7.15 6.92 4reqA1 TYR 705 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.69 4reqA1 THR 706 H 0.03 0.17 0.10 -0.55 8.28 8.03 4reqA1 THR 706 HA 0.03 0.30 0.84 -0.75 4.39 4.80 4reqA1 THR 706 HB 0.08 0.05 0.24 -0.04 4.32 4.65 4reqA1 THR 706 HG23 0.16 -0.01 -0.03 -0.04 1.22 1.30 4reqA1 PRO 707 HA 0.01 -0.03 0.43 -0.51 4.44 4.34 4reqA1 PRO 707 HB2 -0.01 -0.08 0.07 -0.04 2.28 2.21 4reqA1 PRO 707 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 4reqA1 PRO 707 HG2 0.00 0.23 0.17 -0.04 2.03 2.39 4reqA1 PRO 707 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.04 4reqA1 PRO 707 HD2 0.04 0.08 0.28 -0.04 3.68 4.04 4reqA1 PRO 707 HD3 0.02 0.40 0.28 -0.04 3.65 4.30 4reqA1 GLY 708 H -0.00 0.12 0.15 -0.55 8.43 8.15 4reqA1 GLY 708 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 4reqA1 GLY 708 HA3 -0.00 0.13 0.67 -0.51 4.01 4.30 4reqA1 THR 709 H 0.03 0.35 -0.20 -0.55 8.28 7.91 4reqA1 THR 709 HA 0.05 0.00 0.31 -0.75 4.39 4.00 4reqA1 THR 709 HB 0.00 -0.09 -0.03 -0.04 4.32 4.16 4reqA1 THR 709 HG23 -0.08 -0.02 -0.33 -0.04 1.22 0.75 4reqA1 VAL 710 H 0.03 0.11 0.17 -0.55 8.24 7.99 4reqA1 VAL 710 HA 0.05 0.12 0.58 -0.75 4.13 4.13 4reqA1 VAL 710 HB 0.03 -0.12 0.19 -0.04 2.12 2.19 4reqA1 VAL 710 HG13 0.06 -0.03 0.02 -0.04 0.97 0.97 4reqA1 VAL 710 HG23 0.03 0.06 0.07 -0.04 0.95 1.07 4reqA1 ILE 711 H 0.05 0.20 0.09 -0.55 8.25 8.04 4reqA1 ILE 711 HA -0.05 0.05 0.20 -0.75 4.18 3.63 4reqA1 ILE 711 HB -0.14 0.03 0.06 -0.04 1.89 1.80 4reqA1 ILE 711 HG12 -0.13 0.00 -0.08 -0.04 1.49 1.24 4reqA1 ILE 711 HG13 -0.03 0.03 0.04 -0.04 1.21 1.21 4reqA1 ILE 711 HG23 -0.06 0.00 -0.16 -0.04 0.93 0.67 4reqA1 ILE 711 HD13 -0.32 0.01 -0.13 -0.04 0.88 0.39 4reqA1 PRO 712 HA 0.01 0.10 0.26 -0.51 4.44 4.30 4reqA1 PRO 712 HB2 0.04 0.01 -0.30 -0.04 2.28 1.99 4reqA1 PRO 712 HB3 0.08 0.08 -0.14 -0.04 2.02 1.99 4reqA1 PRO 712 HG2 0.08 0.03 -0.07 -0.04 2.03 2.03 4reqA1 PRO 712 HG3 0.14 0.07 -0.05 -0.04 2.03 2.15 4reqA1 PRO 712 HD2 0.13 0.00 -0.00 -0.04 3.68 3.77 4reqA1 PRO 712 HD3 0.20 0.17 0.04 -0.04 3.65 4.01 4reqA1 GLU 713 H 0.03 0.15 -0.35 -0.55 8.60 7.88 4reqA1 GLU 713 HA 0.03 0.02 0.41 -0.75 4.29 3.99 4reqA1 GLU 713 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 4reqA1 GLU 713 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 4reqA1 GLU 713 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 4reqA1 GLU 713 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 4reqA1 SER 714 H -0.04 0.48 -0.13 -0.55 8.46 8.22 4reqA1 SER 714 HA 0.01 0.02 0.46 -0.75 4.49 4.22 4reqA1 SER 714 HB2 -1.19 -0.05 -0.02 -0.04 3.95 2.65 4reqA1 SER 714 HB3 -0.34 -0.02 -0.02 -0.04 3.93 3.52 4reqA1 ALA 715 H -0.05 0.41 -0.19 -0.55 8.40 8.02 4reqA1 ALA 715 HA -0.18 0.02 0.38 -0.75 4.34 3.81 4reqA1 ALA 715 HB3 -0.21 0.03 0.03 -0.04 1.41 1.21 4reqA1 ILE 716 H -0.00 0.50 -0.05 -0.55 8.25 8.15 4reqA1 ILE 716 HA 0.01 0.03 0.37 -0.75 4.18 3.83 4reqA1 ILE 716 HB 0.02 0.11 0.19 -0.04 1.89 2.17 4reqA1 ILE 716 HG12 0.00 0.00 -0.11 -0.04 1.49 1.34 4reqA1 ILE 716 HG13 0.00 0.06 0.10 -0.04 1.21 1.33 4reqA1 ILE 716 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 4reqA1 ILE 716 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 4reqA1 SER 717 H 0.06 0.42 -0.12 -0.55 8.46 8.28 4reqA1 SER 717 HA 0.06 0.03 0.53 -0.75 4.49 4.35 4reqA1 SER 717 HB2 0.08 -0.02 0.05 -0.04 3.95 4.03 4reqA1 SER 717 HB3 0.08 0.00 0.10 -0.04 3.93 4.07 4reqA1 LEU 718 H 0.11 0.57 -0.18 -0.55 8.37 8.32 4reqA1 LEU 718 HA 0.13 -0.00 0.40 -0.75 4.35 4.13 4reqA1 LEU 718 HB2 0.19 -0.06 0.02 -0.04 1.64 1.75 4reqA1 LEU 718 HB3 0.09 0.10 0.12 -0.04 1.64 1.91 4reqA1 LEU 718 HG 0.13 0.04 -0.38 -0.04 1.64 1.39 4reqA1 LEU 718 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.90 4reqA1 LEU 718 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.73 4reqA1 VAL 719 H 0.06 0.74 -0.06 -0.55 8.24 8.43 4reqA1 VAL 719 HA -0.08 0.02 0.44 -0.75 4.13 3.75 4reqA1 VAL 719 HB -0.01 0.15 0.16 -0.04 2.12 2.38 4reqA1 VAL 719 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.75 4reqA1 VAL 719 HG23 -0.25 -0.01 -0.04 -0.04 0.95 0.60 4reqA1 LYS 720 H 0.04 0.51 -0.07 -0.55 8.42 8.34 4reqA1 LYS 720 HA 0.05 -0.01 0.29 -0.75 4.32 3.90 4reqA1 LYS 720 HB2 0.04 0.12 0.17 -0.04 1.87 2.16 4reqA1 LYS 720 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 4reqA1 LYS 720 HG2 0.03 -0.05 0.05 -0.04 1.46 1.44 4reqA1 LYS 720 HG3 0.03 0.13 0.12 -0.04 1.46 1.70 4reqA1 LYS 720 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 4reqA1 LYS 720 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 4reqA1 LYS 720 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 4reqA1 LYS 720 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 4reqA1 LYS 721 H 0.06 0.48 -0.20 -0.55 8.42 8.20 4reqA1 LYS 721 HA 0.04 -0.03 0.41 -0.75 4.32 3.99 4reqA1 LYS 721 HB2 0.05 0.07 0.12 -0.04 1.87 2.07 4reqA1 LYS 721 HB3 0.06 0.06 0.10 -0.04 1.79 1.97 4reqA1 LYS 721 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.31 4reqA1 LYS 721 HG3 0.04 0.01 -0.06 -0.04 1.46 1.40 4reqA1 LYS 721 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 4reqA1 LYS 721 HD3 0.03 -0.04 0.04 -0.04 1.68 1.66 4reqA1 LYS 721 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 4reqA1 LYS 721 HE3 -0.01 0.16 0.07 -0.04 2.99 3.16 4reqA1 LEU 722 H 0.07 0.59 -0.13 -0.55 8.37 8.36 4reqA1 LEU 722 HA 0.11 -0.00 0.45 -0.75 4.35 4.16 4reqA1 LEU 722 HB2 0.05 0.13 0.19 -0.04 1.64 1.97 4reqA1 LEU 722 HB3 0.13 0.04 0.19 -0.04 1.64 1.96 4reqA1 LEU 722 HG 0.24 0.01 -0.04 -0.04 1.64 1.81 4reqA1 LEU 722 HD13 0.21 -0.02 0.05 -0.04 0.93 1.12 4reqA1 LEU 722 HD23 -0.19 -0.04 -0.05 -0.04 0.89 0.58 4reqA1 ARG 723 H 0.15 0.64 -0.01 -0.55 8.46 8.69 4reqA1 ARG 723 HA 0.10 0.00 0.31 -0.75 4.34 3.99 4reqA1 ARG 723 HB2 0.07 0.04 0.13 -0.04 1.90 2.10 4reqA1 ARG 723 HB3 0.04 -0.04 0.00 -0.04 1.80 1.76 4reqA1 ARG 723 HG2 0.29 0.06 0.03 -0.04 1.67 2.01 4reqA1 ARG 723 HG3 0.12 -0.09 -0.15 -0.04 1.67 1.51 4reqA1 ARG 723 HD2 0.23 0.01 -0.01 -0.04 3.22 3.41 4reqA1 ARG 723 HD3 0.14 -0.03 -0.06 -0.04 3.22 3.22 4reqA1 ALA 724 H 0.05 0.64 -0.04 -0.55 8.40 8.51 4reqA1 ALA 724 HA 0.03 -0.03 0.28 -0.75 4.34 3.87 4reqA1 ALA 724 HB3 0.03 -0.02 0.06 -0.04 1.41 1.45 4reqA1 SER 725 H 0.06 0.54 -0.13 -0.55 8.46 8.38 4reqA1 SER 725 HA 0.04 -0.05 0.48 -0.75 4.49 4.21 4reqA1 SER 725 HB2 0.05 -0.09 0.15 -0.04 3.95 4.02 4reqA1 SER 725 HB3 0.08 0.21 0.31 -0.04 3.93 4.49 4reqA1 LEU 726 H 0.08 0.65 0.06 -0.55 8.37 8.61 4reqA1 LEU 726 HA 0.05 -0.01 0.36 -0.75 4.35 4.00 4reqA1 LEU 726 HB2 0.05 0.08 0.07 -0.04 1.64 1.79 4reqA1 LEU 726 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 4reqA1 LEU 726 HG 0.18 0.12 0.07 -0.04 1.64 1.97 4reqA1 LEU 726 HD13 0.27 -0.03 -0.06 -0.04 0.93 1.07 4reqA1 LEU 726 HD23 0.15 -0.01 0.03 -0.04 0.89 1.01 4reqA1 ASP 727 H 0.02 0.46 -0.37 -0.55 8.40 7.97 4reqA1 ASP 727 HA -0.00 0.10 0.76 -0.75 4.63 4.73 4reqA1 ASP 727 HB2 0.01 0.07 0.08 -0.04 2.71 2.82 4reqA1 ASP 727 HB3 -0.00 -0.11 0.18 -0.04 2.70 2.73 4reqA1 ALA 728 H 0.01 0.23 -0.44 -0.55 8.40 7.65 4reqA1 ALA 728 HA 0.01 -0.01 0.30 -0.75 4.34 3.88 4reqA1 ALA 728 HB3 0.01 0.05 0.03 -0.04 1.41 1.46