============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 34 1.040 35.262 28.702 -0.446 -99.200 -91.000 TRP6 34 1.020 33.244 28.360 0.733 -99.200 -91.000 PHE 35 1.000 42.334 26.112 -5.093 -99.200 -91.000 TRP 37 1.040 40.613 17.273 0.442 -99.200 -91.000 TRP6 37 1.020 40.210 16.602 2.674 -99.200 -91.000 TRP 58 1.040 30.805 27.376 -4.517 -99.200 -91.000 TRP6 58 1.020 29.171 28.605 -5.719 -99.200 -91.000 PHE 61 1.000 42.654 21.102 -3.633 -99.200 -91.000 TYR 71 0.840 46.703 19.891 4.154 -99.200 -91.000 TYR 72 0.840 41.966 16.892 7.860 -99.200 -91.000 PHE 75 1.000 53.245 20.778 11.109 -99.200 -91.000 TRP 81 1.040 42.465 20.834 17.567 -99.200 -91.000 TRP6 81 1.020 40.888 22.363 16.652 -99.200 -91.000 PHE 84 1.000 48.846 27.529 16.308 -99.200 -91.000 HIS 85 0.900 42.423 24.310 19.915 -99.200 -91.000 TYR 86 0.840 47.485 27.992 25.463 -99.200 -91.000 PHE 93 1.000 58.520 18.609 13.896 -99.200 -91.000 TRP 98 1.040 58.404 21.498 8.439 -99.200 -91.000 TRP6 98 1.020 56.971 23.347 8.776 -99.200 -91.000 TYR 101 0.840 51.168 22.927 7.516 -99.200 -91.000 TRP 123 1.040 39.361 35.951 4.515 -99.200 -91.000 TRP6 123 1.020 37.095 36.451 4.905 -99.200 -91.000 HIS 125 0.900 38.319 32.161 5.790 -99.200 -91.000 TYR 127 0.840 43.887 24.012 12.135 -99.200 -91.000 HIS 128 0.900 42.977 22.945 8.236 -99.200 -91.000 PHE 132 1.000 47.511 28.808 -0.735 -99.200 -91.000 HIS 134 0.900 57.702 31.724 2.037 -99.200 -91.000 PHE 147 1.000 45.921 32.304 8.560 -99.200 -91.000 PHE 148 1.000 39.135 35.033 11.762 -99.200 -91.000 HIS 150 0.900 37.854 30.618 10.714 -99.200 -91.000 PHE 153 1.000 50.219 32.421 16.920 -99.200 -91.000 PHE 159 1.000 54.306 29.642 17.143 -99.200 -91.000 TYR 165 0.840 60.471 29.163 17.428 -99.200 -91.000 TYR 175 0.840 48.599 34.547 5.062 -99.200 -91.000 PHE 180 1.000 46.106 36.833 14.937 -99.200 -91.000 PHE 189 1.000 51.778 36.927 14.162 -99.200 -91.000 HIS 207 0.900 51.871 44.732 14.031 -99.200 -91.000 TRP 210 1.040 62.735 38.131 9.884 -99.200 -91.000 TRP6 210 1.020 60.779 37.124 10.725 -99.200 -91.000 PHE 214 1.000 53.310 41.571 10.409 -99.200 -91.000 TYR 219 0.840 39.221 41.400 10.975 -99.200 -91.000 PHE 254 1.000 21.255 20.005 22.447 -99.200 -91.000 TYR 261 0.840 42.819 17.097 21.460 -99.200 -91.000 PHE 269 1.000 29.494 13.184 29.073 -99.200 -91.000 TYR 272 0.840 23.643 15.577 34.099 -99.200 -91.000 TYR 279 0.840 23.702 21.868 43.432 -99.200 -91.000 HIS 282 0.900 18.004 20.656 40.044 -99.200 -91.000 HIS 283 0.900 19.274 12.382 41.978 -99.200 -91.000 TYR 288 0.840 25.293 17.015 29.517 -99.200 -91.000 TYR 302 0.840 40.634 15.192 17.314 -99.200 -91.000 HIS 307 0.900 37.914 4.171 22.060 -99.200 -91.000 TYR 320 0.840 25.066 10.067 40.455 -99.200 -91.000 TRP 325 1.040 15.904 10.955 35.195 -99.200 -91.000 TRP6 325 1.020 17.683 11.352 36.716 -99.200 -91.000 TYR 329 0.840 18.110 10.468 27.096 -99.200 -91.000 TYR 330 0.840 28.543 9.753 23.639 -99.200 -91.000 HIS 334 0.900 26.612 16.940 11.233 -99.200 -91.000 PHE 335 1.000 20.935 15.066 16.506 -99.200 -91.000 PHE 344 1.000 21.862 25.124 19.873 -99.200 -91.000 TYR 346 0.840 10.713 24.517 20.807 -99.200 -91.000 TYR 366 0.840 20.944 27.819 24.773 -99.200 -91.000 PHE 383 1.000 39.890 28.757 31.165 -99.200 -91.000 TYR 399 0.840 41.189 23.665 33.341 -99.200 -91.000 HIS 423 0.900 17.640 35.933 24.457 -99.200 -91.000 HIS 437 0.900 30.679 44.796 12.438 -99.200 -91.000 TRP 438 1.040 34.445 37.312 11.214 -99.200 -91.000 TRP6 438 1.020 34.650 35.758 9.412 -99.200 -91.000 PHE 442 1.000 40.169 38.974 6.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uquA1 SER 1 HA -0.00 -0.05 0.19 -0.75 4.49 3.87 1uquA1 SER 1 HB2 0.00 -0.03 0.07 -0.04 3.95 3.94 1uquA1 SER 1 HB3 0.00 -0.26 0.14 -0.04 3.93 3.77 1uquA1 ARG 2 H 0.01 -0.03 0.01 -0.55 8.46 7.90 1uquA1 ARG 2 HA 0.01 0.23 0.17 -0.75 4.34 4.00 1uquA1 ARG 2 HB2 0.01 -0.07 0.07 -0.04 1.90 1.86 1uquA1 ARG 2 HB3 0.01 -0.10 -0.01 -0.04 1.80 1.67 1uquA1 ARG 2 HG2 0.01 0.02 -0.03 -0.04 1.67 1.62 1uquA1 ARG 2 HG3 0.00 0.07 -0.21 -0.04 1.67 1.49 1uquA1 ARG 2 HD2 0.01 0.00 -0.05 -0.04 3.22 3.13 1uquA1 ARG 2 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1uquA1 LEU 3 H 0.01 0.60 0.38 -0.55 8.37 8.81 1uquA1 LEU 3 HA 0.05 0.27 1.02 -0.75 4.35 4.93 1uquA1 LEU 3 HB2 0.04 0.07 0.03 -0.04 1.64 1.73 1uquA1 LEU 3 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 1uquA1 LEU 3 HG 0.08 -0.07 -0.45 -0.04 1.64 1.16 1uquA1 LEU 3 HD13 0.20 0.03 -0.10 -0.04 0.93 1.02 1uquA1 LEU 3 HD23 0.12 -0.04 -0.22 -0.04 0.89 0.71 1uquA1 VAL 4 H 0.10 0.86 0.45 -0.55 8.24 9.10 1uquA1 VAL 4 HA 0.07 0.20 1.09 -0.75 4.13 4.74 1uquA1 VAL 4 HB 0.11 -0.01 0.11 -0.04 2.12 2.29 1uquA1 VAL 4 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.84 1uquA1 VAL 4 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 1uquA1 VAL 5 H 0.10 0.73 0.41 -0.55 8.24 8.92 1uquA1 VAL 5 HA 0.14 0.32 1.12 -0.75 4.13 4.96 1uquA1 VAL 5 HB -0.48 -0.08 0.20 -0.04 2.12 1.72 1uquA1 VAL 5 HG13 -0.50 -0.03 -0.07 -0.04 0.97 0.33 1uquA1 VAL 5 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 1uquA1 VAL 6 H 0.23 0.48 0.31 -0.55 8.24 8.72 1uquA1 VAL 6 HA 0.45 0.28 0.60 -0.75 4.13 4.70 1uquA1 VAL 6 HB 0.54 0.14 0.19 -0.04 2.12 2.95 1uquA1 VAL 6 HG13 0.27 0.02 -0.22 -0.04 0.97 0.99 1uquA1 VAL 6 HG23 -0.04 -0.05 -0.13 -0.04 0.95 0.68 1uquA1 SER 7 H 0.30 0.57 0.26 -0.55 8.46 9.04 1uquA1 SER 7 HA 0.18 0.11 0.59 -0.75 4.49 4.62 1uquA1 SER 7 HB2 0.11 -0.17 0.15 -0.04 3.95 4.00 1uquA1 SER 7 HB3 0.09 0.03 0.12 -0.04 3.93 4.13 1uquA1 ASN 8 H 0.04 0.12 0.19 -0.55 8.53 8.33 1uquA1 ASN 8 HA 0.10 0.04 0.38 -0.75 4.76 4.53 1uquA1 ASN 8 HB2 -0.41 -0.01 0.16 -0.04 2.88 2.57 1uquA1 ASN 8 HB3 -0.24 -0.03 0.10 -0.04 2.79 2.58 1uquA1 ASN 8 HD21 0.16 -0.04 -0.02 -0.04 7.03 7.09 1uquA1 ASN 8 HD22 0.07 0.01 -0.11 -0.04 7.74 7.67 1uquA1 ARG 9 H -0.05 0.05 -0.08 -0.55 8.46 7.82 1uquA1 ARG 9 HA -0.27 0.44 0.79 -0.75 4.34 4.54 1uquA1 ARG 9 HB2 -0.17 -0.09 -0.09 -0.04 1.90 1.50 1uquA1 ARG 9 HB3 -0.32 0.13 0.05 -0.04 1.80 1.61 1uquA1 ARG 9 HG2 -0.08 -0.19 -0.33 -0.04 1.67 1.03 1uquA1 ARG 9 HG3 -0.17 -0.05 -0.07 -0.04 1.67 1.34 1uquA1 ARG 9 HD2 -0.62 0.22 -0.04 -0.04 3.22 2.73 1uquA1 ARG 9 HD3 -0.31 -0.05 -0.11 -0.04 3.22 2.70 1uquA1 ILE 10 H -0.47 0.35 0.07 -0.55 8.25 7.65 1uquA1 ILE 10 HA -1.37 0.09 0.70 -0.75 4.18 2.85 1uquA1 ILE 10 HB -1.57 0.00 -0.17 -0.04 1.89 0.11 1uquA1 ILE 10 HG12 -0.47 0.07 -0.26 -0.04 1.49 0.79 1uquA1 ILE 10 HG13 -0.50 -0.03 -0.11 -0.04 1.21 0.53 1uquA1 ILE 10 HG23 -0.81 -0.00 -0.55 -0.04 0.93 -0.48 1uquA1 ILE 10 HD13 -0.20 0.02 -0.29 -0.04 0.88 0.36 1uquA1 ALA 11 H -1.73 0.15 -0.02 -0.55 8.40 6.25 1uquA1 ALA 11 HA -0.29 0.27 0.87 -0.75 4.34 4.44 1uquA1 ALA 11 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.38 1uquA1 PRO 12 HA -1.60 0.15 0.51 -0.51 4.44 2.98 1uquA1 PRO 12 HB2 -0.52 0.00 -0.10 -0.04 2.28 1.62 1uquA1 PRO 12 HB3 -0.54 0.03 -0.04 -0.04 2.02 1.43 1uquA1 PRO 12 HG2 -0.30 0.03 -0.04 -0.04 2.03 1.68 1uquA1 PRO 12 HG3 -0.30 0.06 -0.07 -0.04 2.03 1.68 1uquA1 PRO 12 HD2 -0.28 0.07 0.12 -0.04 3.68 3.55 1uquA1 PRO 12 HD3 -0.35 0.32 -0.08 -0.04 3.65 3.50 1uquA1 PRO 13 HA -0.26 0.05 0.22 -0.51 4.44 3.93 1uquA1 PRO 13 HB2 -0.32 -0.04 0.05 -0.04 2.28 1.92 1uquA1 PRO 13 HB3 -0.24 0.04 0.01 -0.04 2.02 1.78 1uquA1 PRO 13 HG2 -0.64 0.04 -0.01 -0.04 2.03 1.37 1uquA1 PRO 13 HG3 -0.87 0.06 0.03 -0.04 2.03 1.20 1uquA1 PRO 13 HD2 -1.22 0.09 0.08 -0.04 3.68 2.59 1uquA1 PRO 13 HD3 -3.16 0.15 0.13 -0.04 3.65 0.73 1uquA1 ASP 14 H -0.24 0.11 -0.13 -0.55 8.40 7.59 1uquA1 ASP 14 HA -0.11 0.27 0.83 -0.75 4.63 4.87 1uquA1 ASP 14 HB2 -0.12 -0.04 -0.03 -0.04 2.71 2.47 1uquA1 ASP 14 HB3 -0.11 -0.00 0.05 -0.04 2.70 2.60 1uquA1 SER 19 HA -0.00 -0.07 0.22 -0.75 4.49 3.88 1uquA1 SER 19 HB2 0.03 -0.06 0.09 -0.04 3.95 3.96 1uquA1 SER 19 HB3 0.01 -0.11 0.05 -0.04 3.93 3.84 1uquA1 ALA 20 H 0.02 0.13 0.06 -0.55 8.40 8.06 1uquA1 ALA 20 HA 0.04 0.05 0.26 -0.75 4.34 3.94 1uquA1 ALA 20 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 1uquA1 GLY 21 H 0.05 0.17 0.21 -0.55 8.43 8.31 1uquA1 GLY 21 HA2 0.04 0.13 0.48 -0.51 4.01 4.15 1uquA1 GLY 21 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1uquA1 GLY 22 H 0.03 0.14 0.15 -0.55 8.43 8.20 1uquA1 GLY 22 HA2 0.00 0.12 0.38 -0.51 4.01 4.00 1uquA1 GLY 22 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 1uquA1 LEU 23 H -0.03 0.06 -0.04 -0.55 8.37 7.80 1uquA1 LEU 23 HA -0.16 0.15 0.54 -0.75 4.35 4.13 1uquA1 LEU 23 HB2 -0.11 0.00 0.08 -0.04 1.64 1.57 1uquA1 LEU 23 HB3 -0.07 -0.04 0.07 -0.04 1.64 1.56 1uquA1 LEU 23 HG -0.19 0.04 -0.25 -0.04 1.64 1.19 1uquA1 LEU 23 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 1uquA1 LEU 23 HD23 -0.33 0.01 -0.03 -0.04 0.89 0.49 1uquA1 ALA 24 H 0.04 0.02 -0.32 -0.55 8.40 7.60 1uquA1 ALA 24 HA 0.12 0.06 0.28 -0.75 4.34 4.04 1uquA1 ALA 24 HB3 0.20 0.05 0.00 -0.04 1.41 1.63 1uquA1 VAL 25 H 0.04 0.49 -0.25 -0.55 8.24 7.97 1uquA1 VAL 25 HA 0.07 0.07 0.35 -0.75 4.13 3.86 1uquA1 VAL 25 HB 0.06 -0.02 0.02 -0.04 2.12 2.14 1uquA1 VAL 25 HG13 0.05 0.08 -0.09 -0.04 0.97 0.97 1uquA1 VAL 25 HG23 0.03 0.05 -0.05 -0.04 0.95 0.94 1uquA1 GLY 26 H 0.01 0.29 -0.41 -0.55 8.43 7.78 1uquA1 GLY 26 HA2 0.17 0.03 0.34 -0.51 4.01 4.04 1uquA1 GLY 26 HA3 0.23 0.05 0.28 -0.51 4.01 4.06 1uquA1 ILE 27 H -0.15 0.50 0.05 -0.55 8.25 8.10 1uquA1 ILE 27 HA -0.28 0.06 0.47 -0.75 4.18 3.68 1uquA1 ILE 27 HB -0.88 0.02 0.09 -0.04 1.89 1.08 1uquA1 ILE 27 HG12 -0.99 0.05 -0.02 -0.04 1.49 0.49 1uquA1 ILE 27 HG13 -0.53 0.01 0.02 -0.04 1.21 0.67 1uquA1 ILE 27 HG23 -1.57 0.01 -0.13 -0.04 0.93 -0.79 1uquA1 ILE 27 HD13 -0.94 -0.03 -0.10 -0.04 0.88 -0.23 1uquA1 LEU 28 H -0.11 0.64 -0.22 -0.55 8.37 8.13 1uquA1 LEU 28 HA -0.06 0.03 0.25 -0.75 4.35 3.81 1uquA1 LEU 28 HB2 0.09 0.06 0.06 -0.04 1.64 1.80 1uquA1 LEU 28 HB3 0.13 -0.02 -0.04 -0.04 1.64 1.67 1uquA1 LEU 28 HG 0.22 -0.01 0.01 -0.04 1.64 1.82 1uquA1 LEU 28 HD13 0.30 -0.00 -0.12 -0.04 0.93 1.07 1uquA1 LEU 28 HD23 0.47 0.01 -0.05 -0.04 0.89 1.27 1uquA1 GLY 29 H 0.03 0.41 -0.29 -0.55 8.43 8.04 1uquA1 GLY 29 HA2 0.05 0.00 0.44 -0.51 4.01 4.00 1uquA1 GLY 29 HA3 0.07 0.04 0.30 -0.51 4.01 3.90 1uquA1 ALA 30 H 0.05 0.46 -0.17 -0.55 8.40 8.20 1uquA1 ALA 30 HA 0.04 0.03 0.43 -0.75 4.34 4.09 1uquA1 ALA 30 HB3 0.15 0.02 0.06 -0.04 1.41 1.61 1uquA1 LEU 31 H -0.06 0.64 -0.03 -0.55 8.37 8.38 1uquA1 LEU 31 HA -0.04 0.11 0.24 -0.75 4.35 3.90 1uquA1 LEU 31 HB2 -0.13 0.01 0.03 -0.04 1.64 1.50 1uquA1 LEU 31 HB3 -0.16 -0.06 -0.16 -0.04 1.64 1.22 1uquA1 LEU 31 HG -0.20 0.04 -0.08 -0.04 1.64 1.36 1uquA1 LEU 31 HD13 -0.34 -0.03 -0.21 -0.04 0.93 0.31 1uquA1 LEU 31 HD23 -0.09 0.00 -0.23 -0.04 0.89 0.53 1uquA1 LYS 32 H -0.00 0.63 -0.24 -0.55 8.42 8.26 1uquA1 LYS 32 HA 0.01 -0.05 0.36 -0.75 4.32 3.88 1uquA1 LYS 32 HB2 0.04 0.22 0.18 -0.04 1.87 2.26 1uquA1 LYS 32 HB3 0.04 -0.02 -0.09 -0.04 1.79 1.68 1uquA1 LYS 32 HG2 0.06 -0.05 0.02 -0.04 1.46 1.46 1uquA1 LYS 32 HG3 0.06 -0.06 0.03 -0.04 1.46 1.45 1uquA1 LYS 32 HD2 0.07 0.02 -0.09 -0.04 1.69 1.64 1uquA1 LYS 32 HD3 0.08 -0.06 -0.04 -0.04 1.68 1.62 1uquA1 LYS 32 HE2 0.15 -0.02 -0.02 -0.04 2.99 3.05 1uquA1 LYS 32 HE3 0.11 -0.03 -0.11 -0.04 2.99 2.92 1uquA1 ALA 33 H 0.01 0.32 -0.35 -0.55 8.40 7.83 1uquA1 ALA 33 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 1uquA1 ALA 33 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 1uquA1 ALA 34 H 0.00 0.50 0.05 -0.55 8.40 8.41 1uquA1 ALA 34 HA 0.00 0.03 0.52 -0.75 4.34 4.14 1uquA1 ALA 34 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1uquA1 GLY 35 H -0.01 0.50 -0.22 -0.55 8.43 8.15 1uquA1 GLY 35 HA2 -0.03 -0.09 0.25 -0.51 4.01 3.64 1uquA1 GLY 35 HA3 -0.01 0.06 0.68 -0.51 4.01 4.24 1uquA1 GLY 36 H -0.06 0.37 0.14 -0.55 8.43 8.34 1uquA1 GLY 36 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.76 1uquA1 GLY 36 HA3 -0.02 0.33 1.00 -0.51 4.01 4.81 1uquA1 LEU 37 H -0.01 0.72 0.47 -0.55 8.37 9.00 1uquA1 LEU 37 HA -0.05 0.24 1.13 -0.75 4.35 4.90 1uquA1 LEU 37 HB2 0.03 0.00 -0.16 -0.04 1.64 1.47 1uquA1 LEU 37 HB3 0.07 -0.05 0.10 -0.04 1.64 1.72 1uquA1 LEU 37 HG 0.07 0.04 -0.09 -0.04 1.64 1.63 1uquA1 LEU 37 HD13 0.15 -0.01 -0.19 -0.04 0.93 0.84 1uquA1 LEU 37 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.79 1uquA1 TRP 38 H 0.01 0.71 0.46 -0.55 7.97 8.61 1uquA1 TRP 38 HA -0.01 0.29 1.10 -0.75 4.62 5.24 1uquA1 TRP 38 HB2 -0.30 -0.01 0.02 -0.04 3.23 2.90 1uquA1 TRP 38 HB3 -0.26 -0.06 0.17 -0.04 3.23 3.04 1uquA1 TRP 38 HD1 0.02 0.23 0.03 -0.04 7.22 7.46 1uquA1 TRP 38 HE1 -0.10 -0.04 -0.14 -0.04 10.20 9.88 1uquA1 TRP 38 HE3 0.06 0.10 -0.08 -0.04 7.59 7.64 1uquA1 TRP 38 HZ2 -0.15 0.01 -0.03 -0.04 7.44 7.24 1uquA1 TRP 38 HZ3 0.16 0.15 0.02 -0.04 7.13 7.41 1uquA1 TRP 38 HH2 -0.04 -0.09 -0.02 -0.04 7.19 7.00 1uquA1 PHE 39 H 0.63 0.67 0.38 -0.55 8.34 9.47 1uquA1 PHE 39 HA 0.11 0.31 0.93 -0.75 4.62 5.22 1uquA1 PHE 39 HB2 0.16 0.02 -0.14 -0.04 3.15 3.14 1uquA1 PHE 39 HB3 0.20 0.02 0.08 -0.04 3.06 3.32 1uquA1 PHE 39 HD2 0.16 -0.05 -0.16 -0.04 7.28 7.19 1uquA1 PHE 39 HE2 0.10 -0.04 -0.19 -0.04 7.38 7.21 1uquA1 PHE 39 HZ -0.16 -0.03 -0.09 -0.04 7.32 7.00 1uquA1 GLY 40 H -0.44 0.59 0.37 -0.55 8.43 8.41 1uquA1 GLY 40 HA2 -0.13 -0.02 0.29 -0.51 4.01 3.64 1uquA1 GLY 40 HA3 -0.19 0.22 0.45 -0.51 4.01 3.99 1uquA1 TRP 41 H -0.13 0.30 0.21 -0.55 7.97 7.80 1uquA1 TRP 41 HA -1.63 0.11 0.59 -0.75 4.62 2.93 1uquA1 TRP 41 HB2 -0.25 -0.05 0.18 -0.04 3.23 3.06 1uquA1 TRP 41 HB3 -0.29 0.45 0.37 -0.04 3.23 3.73 1uquA1 TRP 41 HD1 -0.34 0.27 0.20 -0.04 7.22 7.31 1uquA1 TRP 41 HE1 -0.13 0.44 0.09 -0.04 10.20 10.56 1uquA1 TRP 41 HE3 -0.28 0.11 -0.00 -0.04 7.59 7.37 1uquA1 TRP 41 HZ2 -0.17 0.05 -0.33 -0.04 7.44 6.95 1uquA1 TRP 41 HZ3 -0.85 -0.04 -0.03 -0.04 7.13 6.17 1uquA1 TRP 41 HH2 -0.46 -0.02 -0.05 -0.04 7.19 6.63 1uquA1 SER 42 H -0.53 0.65 0.41 -0.55 8.46 8.44 1uquA1 SER 42 HA -0.53 0.15 0.48 -0.75 4.49 3.84 1uquA1 SER 42 HB2 -0.33 0.04 0.06 -0.04 3.95 3.68 1uquA1 SER 42 HB3 -0.32 0.03 -0.06 -0.04 3.93 3.55 1uquA1 GLY 43 H -2.87 0.05 -0.26 -0.55 8.43 4.81 1uquA1 GLY 43 HA2 -3.03 -0.05 0.27 -0.51 4.01 0.70 1uquA1 GLY 43 HA3 -1.07 0.17 0.67 -0.51 4.01 3.26 1uquA1 GLU 44 H -0.53 0.03 -0.18 -0.55 8.60 7.37 1uquA1 GLU 44 HA -0.10 0.15 0.81 -0.75 4.29 4.39 1uquA1 GLU 44 HB2 -0.14 -0.06 0.00 -0.04 2.09 1.85 1uquA1 GLU 44 HB3 -0.03 0.17 -0.07 -0.04 1.99 2.01 1uquA1 GLU 44 HG2 -0.14 -0.00 -0.03 -0.04 2.34 2.13 1uquA1 GLU 44 HG3 -0.20 0.05 -0.13 -0.04 2.34 2.03 1uquA1 THR 45 H 0.06 0.15 0.19 -0.55 8.28 8.13 1uquA1 THR 45 HA 0.16 0.29 0.91 -0.75 4.39 5.00 1uquA1 THR 45 HB 0.07 -0.13 0.07 -0.04 4.32 4.29 1uquA1 THR 45 HG23 0.14 0.01 -0.06 -0.04 1.22 1.27 1uquA1 GLY 46 H 0.06 0.20 0.20 -0.55 8.43 8.34 1uquA1 GLY 46 HA2 0.03 -0.15 0.39 -0.51 4.01 3.76 1uquA1 GLY 46 HA3 0.02 0.14 0.30 -0.51 4.01 3.97 1uquA1 ASN 47 H 0.02 0.07 0.12 -0.55 8.53 8.19 1uquA1 ASN 47 HA 0.02 -0.03 0.30 -0.75 4.76 4.29 1uquA1 ASN 47 HB2 0.01 -0.00 -0.16 -0.04 2.88 2.68 1uquA1 ASN 47 HB3 0.01 0.11 0.18 -0.04 2.79 3.05 1uquA1 ASN 47 HD21 0.01 0.06 -0.06 -0.04 7.03 6.99 1uquA1 ASN 47 HD22 0.01 -0.11 -0.15 -0.04 7.74 7.45 1uquA1 GLU 48 H 0.03 -0.04 -0.19 -0.55 8.60 7.85 1uquA1 GLU 48 HA 0.07 0.13 0.14 -0.75 4.29 3.88 1uquA1 GLU 48 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 1uquA1 GLU 48 HB3 0.05 0.18 -0.04 -0.04 1.99 2.14 1uquA1 GLU 48 HG2 0.02 -0.13 -0.07 -0.04 2.34 2.13 1uquA1 GLU 48 HG3 0.05 0.03 -0.55 -0.04 2.34 1.82 1uquA1 ASP 49 H 0.02 -0.06 -0.36 -0.55 8.40 7.46 1uquA1 ASP 49 HA 0.02 0.22 0.39 -0.75 4.63 4.50 1uquA1 ASP 49 HB2 0.01 -0.07 0.05 -0.04 2.71 2.65 1uquA1 ASP 49 HB3 0.01 0.07 0.15 -0.04 2.70 2.88 1uquA1 GLN 50 H 0.03 0.25 -0.64 -0.55 8.47 7.56 1uquA1 GLN 50 HA 0.02 0.12 0.77 -0.75 4.36 4.51 1uquA1 GLN 50 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 1uquA1 GLN 50 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 1uquA1 GLN 50 HG2 0.03 0.01 -0.10 -0.04 2.40 2.30 1uquA1 GLN 50 HG3 0.01 0.10 -0.11 -0.04 2.39 2.35 1uquA1 GLN 50 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.81 1uquA1 GLN 50 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1uquA1 PRO 51 HA 0.04 0.00 0.38 -0.51 4.44 4.34 1uquA1 PRO 51 HB2 0.03 0.10 -0.04 -0.04 2.28 2.32 1uquA1 PRO 51 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1uquA1 PRO 51 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1uquA1 PRO 51 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1uquA1 PRO 51 HD2 0.01 0.06 0.18 -0.04 3.68 3.90 1uquA1 PRO 51 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 1uquA1 LEU 52 H 0.07 0.05 0.16 -0.55 8.37 8.11 1uquA1 LEU 52 HA 0.11 0.13 0.61 -0.75 4.35 4.45 1uquA1 LEU 52 HB2 0.11 -0.04 0.16 -0.04 1.64 1.82 1uquA1 LEU 52 HB3 0.12 -0.01 -0.08 -0.04 1.64 1.63 1uquA1 LEU 52 HG 0.23 -0.01 -0.10 -0.04 1.64 1.72 1uquA1 LEU 52 HD13 0.21 -0.01 -0.03 -0.04 0.93 1.06 1uquA1 LEU 52 HD23 0.27 0.01 -0.06 -0.04 0.89 1.07 1uquA1 LYS 53 H 0.04 0.61 0.39 -0.55 8.42 8.90 1uquA1 LYS 53 HA 0.02 0.10 0.80 -0.75 4.32 4.48 1uquA1 LYS 53 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1uquA1 LYS 53 HB3 -0.05 -0.09 0.16 -0.04 1.79 1.76 1uquA1 LYS 53 HG2 -0.04 -0.00 -0.18 -0.04 1.46 1.20 1uquA1 LYS 53 HG3 -0.02 0.03 0.03 -0.04 1.46 1.45 1uquA1 LYS 53 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.48 1uquA1 LYS 53 HD3 -0.08 -0.02 -0.05 -0.04 1.68 1.49 1uquA1 LYS 53 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.96 1uquA1 LYS 53 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1uquA1 LYS 54 H 0.04 0.21 0.17 -0.55 8.42 8.29 1uquA1 LYS 54 HA 0.10 0.40 1.07 -0.75 4.32 5.13 1uquA1 LYS 54 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 1uquA1 LYS 54 HB3 0.09 0.02 -0.07 -0.04 1.79 1.80 1uquA1 LYS 54 HG2 0.12 0.05 -0.10 -0.04 1.46 1.49 1uquA1 LYS 54 HG3 0.10 -0.08 -0.40 -0.04 1.46 1.04 1uquA1 LYS 54 HD2 0.07 0.00 -0.07 -0.04 1.69 1.65 1uquA1 LYS 54 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.62 1uquA1 LYS 54 HE2 0.11 0.01 -0.10 -0.04 2.99 2.97 1uquA1 LYS 54 HE3 0.08 0.00 -0.07 -0.04 2.99 2.97 1uquA1 VAL 55 H 0.20 0.68 0.41 -0.55 8.24 8.98 1uquA1 VAL 55 HA 0.08 0.19 0.81 -0.75 4.13 4.46 1uquA1 VAL 55 HB 0.11 -0.06 0.00 -0.04 2.12 2.13 1uquA1 VAL 55 HG13 -0.06 0.00 0.01 -0.04 0.97 0.89 1uquA1 VAL 55 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.71 1uquA1 LYS 56 H 0.13 0.22 0.12 -0.55 8.42 8.34 1uquA1 LYS 56 HA 0.32 0.29 1.02 -0.75 4.32 5.20 1uquA1 LYS 56 HB2 0.13 0.04 -0.09 -0.04 1.87 1.91 1uquA1 LYS 56 HB3 0.10 -0.07 0.04 -0.04 1.79 1.82 1uquA1 LYS 56 HG2 0.07 -0.06 -0.09 -0.04 1.46 1.35 1uquA1 LYS 56 HG3 0.11 -0.07 -0.37 -0.04 1.46 1.09 1uquA1 LYS 56 HD2 0.08 0.11 -0.45 -0.04 1.69 1.40 1uquA1 LYS 56 HD3 0.08 -0.01 -0.20 -0.04 1.68 1.51 1uquA1 LYS 56 HE2 0.04 0.06 -0.13 -0.04 2.99 2.91 1uquA1 LYS 56 HE3 0.05 -0.08 -0.09 -0.04 2.99 2.83 1uquA1 LYS 57 H 0.48 0.61 0.12 -0.55 8.42 9.07 1uquA1 LYS 57 HA 0.15 0.10 0.84 -0.75 4.32 4.65 1uquA1 LYS 57 HB2 0.18 -0.03 -0.10 -0.04 1.87 1.88 1uquA1 LYS 57 HB3 0.49 -0.01 0.10 -0.04 1.79 2.33 1uquA1 LYS 57 HG2 0.12 0.00 -0.05 -0.04 1.46 1.49 1uquA1 LYS 57 HG3 0.07 0.01 0.04 -0.04 1.46 1.54 1uquA1 LYS 57 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1uquA1 LYS 57 HD3 0.21 -0.00 -0.03 -0.04 1.68 1.81 1uquA1 LYS 57 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 1uquA1 LYS 57 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1uquA1 GLY 58 H 0.10 0.13 0.07 -0.55 8.43 8.19 1uquA1 GLY 58 HA2 0.06 0.03 0.36 -0.51 4.01 3.95 1uquA1 GLY 58 HA3 0.08 -0.01 0.50 -0.51 4.01 4.08 1uquA1 ASN 59 H 0.06 0.09 0.33 -0.55 8.53 8.46 1uquA1 ASN 59 HA 0.02 0.18 0.77 -0.75 4.76 4.98 1uquA1 ASN 59 HB2 0.02 -0.05 0.13 -0.04 2.88 2.95 1uquA1 ASN 59 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 1uquA1 ASN 59 HD21 0.01 0.04 0.00 -0.04 7.03 7.04 1uquA1 ASN 59 HD22 0.01 0.10 -0.06 -0.04 7.74 7.74 1uquA1 ILE 60 H -0.00 0.19 0.18 -0.55 8.25 8.06 1uquA1 ILE 60 HA -0.20 0.24 0.82 -0.75 4.18 4.30 1uquA1 ILE 60 HB -0.42 -0.02 0.11 -0.04 1.89 1.52 1uquA1 ILE 60 HG12 -0.25 -0.04 -0.20 -0.04 1.49 0.97 1uquA1 ILE 60 HG13 -0.13 0.01 -0.23 -0.04 1.21 0.82 1uquA1 ILE 60 HG23 -1.31 -0.02 -0.20 -0.04 0.93 -0.63 1uquA1 ILE 60 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.73 1uquA1 THR 61 H -0.20 0.68 0.51 -0.55 8.28 8.71 1uquA1 THR 61 HA 0.16 0.23 0.95 -0.75 4.39 4.97 1uquA1 THR 61 HB 0.02 -0.03 0.15 -0.04 4.32 4.41 1uquA1 THR 61 HG23 0.12 -0.00 -0.08 -0.04 1.22 1.22 1uquA1 TRP 62 H 0.53 0.66 0.37 -0.55 7.97 8.99 1uquA1 TRP 62 HA 0.10 0.25 1.06 -0.75 4.62 5.28 1uquA1 TRP 62 HB2 -0.02 -0.10 0.13 -0.04 3.23 3.20 1uquA1 TRP 62 HB3 -0.11 0.02 -0.06 -0.04 3.23 3.04 1uquA1 TRP 62 HD1 -0.24 -0.08 -0.32 -0.04 7.22 6.54 1uquA1 TRP 62 HE1 0.28 0.17 -0.05 -0.04 10.20 10.56 1uquA1 TRP 62 HE3 0.04 0.13 -0.24 -0.04 7.59 7.49 1uquA1 TRP 62 HZ2 0.12 0.01 -0.05 -0.04 7.44 7.48 1uquA1 TRP 62 HZ3 0.05 -0.09 -0.06 -0.04 7.13 6.99 1uquA1 TRP 62 HH2 0.06 0.01 -0.02 -0.04 7.19 7.21 1uquA1 ALA 63 H 0.15 0.73 0.42 -0.55 8.40 9.16 1uquA1 ALA 63 HA 0.11 0.36 1.12 -0.75 4.34 5.18 1uquA1 ALA 63 HB3 0.26 -0.01 -0.06 -0.04 1.41 1.56 1uquA1 SER 64 H -0.00 0.67 0.38 -0.55 8.46 8.96 1uquA1 SER 64 HA -0.33 0.31 1.00 -0.75 4.49 4.71 1uquA1 SER 64 HB2 -0.33 -0.11 0.03 -0.04 3.95 3.49 1uquA1 SER 64 HB3 -0.34 0.06 -0.07 -0.04 3.93 3.54 1uquA1 PHE 65 H -0.88 0.33 0.33 -0.55 8.34 7.58 1uquA1 PHE 65 HA -0.02 0.20 0.85 -0.75 4.62 4.90 1uquA1 PHE 65 HB2 0.01 0.14 0.08 -0.04 3.15 3.34 1uquA1 PHE 65 HB3 -0.02 0.06 -0.04 -0.04 3.06 3.03 1uquA1 PHE 65 HD2 -0.22 0.10 -0.27 -0.04 7.28 6.84 1uquA1 PHE 65 HE2 -0.61 -0.03 -0.15 -0.04 7.38 6.55 1uquA1 PHE 65 HZ -0.12 -0.03 -0.12 -0.04 7.32 7.01 1uquA1 ASN 66 H 0.13 0.27 0.16 -0.55 8.53 8.55 1uquA1 ASN 66 HA 0.19 0.03 0.85 -0.75 4.76 5.07 1uquA1 ASN 66 HB2 0.09 0.02 -0.14 -0.04 2.88 2.81 1uquA1 ASN 66 HB3 0.11 0.05 -0.23 -0.04 2.79 2.68 1uquA1 ASN 66 HD21 -0.02 -0.09 -0.08 -0.04 7.03 6.80 1uquA1 ASN 66 HD22 0.02 0.47 -0.08 -0.04 7.74 8.11 1uquA1 LEU 67 H 0.31 0.50 0.26 -0.55 8.37 8.89 1uquA1 LEU 67 HA 0.07 0.17 0.84 -0.75 4.35 4.68 1uquA1 LEU 67 HB2 -0.33 0.04 0.09 -0.04 1.64 1.39 1uquA1 LEU 67 HB3 -0.17 -0.00 0.01 -0.04 1.64 1.43 1uquA1 LEU 67 HG -0.19 -0.13 -0.02 -0.04 1.64 1.26 1uquA1 LEU 67 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1uquA1 LEU 67 HD23 -0.76 -0.00 -0.03 -0.04 0.89 0.05 1uquA1 SER 68 H 0.00 0.17 0.15 -0.55 8.46 8.24 1uquA1 SER 68 HA 0.03 0.04 0.64 -0.75 4.49 4.44 1uquA1 SER 68 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1uquA1 SER 68 HB3 0.00 0.15 0.16 -0.04 3.93 4.20 1uquA1 GLU 69 H 0.02 0.19 0.22 -0.55 8.60 8.48 1uquA1 GLU 69 HA 0.02 0.14 0.47 -0.75 4.29 4.17 1uquA1 GLU 69 HB2 0.02 -0.01 0.19 -0.04 2.09 2.25 1uquA1 GLU 69 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 1uquA1 GLU 69 HG2 0.03 -0.07 0.09 -0.04 2.34 2.34 1uquA1 GLU 69 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 1uquA1 GLN 70 H 0.01 0.09 -0.02 -0.55 8.47 8.00 1uquA1 GLN 70 HA 0.02 0.13 0.43 -0.75 4.36 4.19 1uquA1 GLN 70 HB2 0.01 0.06 0.10 -0.04 2.15 2.28 1uquA1 GLN 70 HB3 0.00 -0.03 0.09 -0.04 2.02 2.03 1uquA1 GLN 70 HG2 0.01 -0.01 -0.25 -0.04 2.40 2.11 1uquA1 GLN 70 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 1uquA1 GLN 70 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.97 1uquA1 GLN 70 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1uquA1 ASP 71 H -0.00 0.03 -0.25 -0.55 8.40 7.63 1uquA1 ASP 71 HA 0.01 0.09 0.40 -0.75 4.63 4.38 1uquA1 ASP 71 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 1uquA1 ASP 71 HB3 -0.08 0.08 0.02 -0.04 2.70 2.68 1uquA1 LEU 72 H -0.03 0.52 -0.16 -0.55 8.37 8.16 1uquA1 LEU 72 HA -0.04 -0.00 0.46 -0.75 4.35 4.01 1uquA1 LEU 72 HB2 -0.08 0.19 0.10 -0.04 1.64 1.81 1uquA1 LEU 72 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 1uquA1 LEU 72 HG -0.20 0.08 -0.05 -0.04 1.64 1.43 1uquA1 LEU 72 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1uquA1 LEU 72 HD23 -1.02 -0.03 0.05 -0.04 0.89 -0.15 1uquA1 ASP 73 H 0.04 0.60 -0.17 -0.55 8.40 8.32 1uquA1 ASP 73 HA 0.07 -0.03 0.40 -0.75 4.63 4.31 1uquA1 ASP 73 HB2 0.04 0.07 0.14 -0.04 2.71 2.92 1uquA1 ASP 73 HB3 0.04 0.07 0.14 -0.04 2.70 2.90 1uquA1 GLU 74 H 0.08 0.52 -0.09 -0.55 8.60 8.56 1uquA1 GLU 74 HA 0.10 0.04 0.53 -0.75 4.29 4.20 1uquA1 GLU 74 HB2 0.08 0.06 0.17 -0.04 2.09 2.35 1uquA1 GLU 74 HB3 0.09 0.03 0.14 -0.04 1.99 2.21 1uquA1 GLU 74 HG2 0.05 -0.07 -0.13 -0.04 2.34 2.15 1uquA1 GLU 74 HG3 0.05 -0.00 -0.02 -0.04 2.34 2.32 1uquA1 TYR 75 H 0.22 0.66 0.02 -0.55 8.29 8.64 1uquA1 TYR 75 HA 0.26 0.07 0.47 -0.75 4.56 4.61 1uquA1 TYR 75 HB2 0.05 0.06 -0.01 -0.04 3.06 3.12 1uquA1 TYR 75 HB3 0.00 0.33 0.18 -0.04 2.98 3.46 1uquA1 TYR 75 HD2 0.01 -0.02 0.03 -0.04 7.15 7.13 1uquA1 TYR 75 HE2 -0.07 0.15 0.03 -0.04 6.85 6.92 1uquA1 TYR 76 H 0.10 0.40 0.11 -0.55 8.29 8.35 1uquA1 TYR 76 HA -0.38 0.07 0.59 -0.75 4.56 4.09 1uquA1 TYR 76 HB2 -0.51 0.00 0.08 -0.04 3.06 2.59 1uquA1 TYR 76 HB3 -0.22 0.11 0.23 -0.04 2.98 3.05 1uquA1 TYR 76 HD2 -0.10 0.00 -0.06 -0.04 7.15 6.95 1uquA1 TYR 76 HE2 0.04 -0.04 -0.04 -0.04 6.85 6.78 1uquA1 ASN 77 H 0.12 0.51 0.14 -0.55 8.53 8.76 1uquA1 ASN 77 HA -0.14 0.01 0.51 -0.75 4.76 4.39 1uquA1 ASN 77 HB2 0.07 0.11 0.21 -0.04 2.88 3.23 1uquA1 ASN 77 HB3 0.03 0.01 -0.01 -0.04 2.79 2.79 1uquA1 ASN 77 HD21 0.13 -0.02 -0.05 -0.04 7.03 7.04 1uquA1 ASN 77 HD22 0.08 0.03 -0.05 -0.04 7.74 7.76 1uquA1 GLN 78 H 0.05 0.26 -0.30 -0.55 8.47 7.93 1uquA1 GLN 78 HA 0.02 0.13 0.50 -0.75 4.36 4.25 1uquA1 GLN 78 HB2 0.09 0.06 0.34 -0.04 2.15 2.61 1uquA1 GLN 78 HB3 0.08 -0.04 0.06 -0.04 2.02 2.08 1uquA1 GLN 78 HG2 0.04 0.01 -0.01 -0.04 2.40 2.39 1uquA1 GLN 78 HG3 0.05 0.05 -0.04 -0.04 2.39 2.40 1uquA1 GLN 78 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 1uquA1 GLN 78 HE22 0.04 0.00 -0.14 -0.04 7.69 7.55 1uquA1 PHE 79 H 0.21 0.68 0.09 -0.55 8.34 8.77 1uquA1 PHE 79 HA 0.00 0.05 0.37 -0.75 4.62 4.29 1uquA1 PHE 79 HB2 0.08 0.13 0.03 -0.04 3.15 3.36 1uquA1 PHE 79 HB3 -0.04 0.10 0.18 -0.04 3.06 3.25 1uquA1 PHE 79 HD2 -0.53 0.01 -0.12 -0.04 7.28 6.60 1uquA1 PHE 79 HE2 0.18 0.01 -0.02 -0.04 7.38 7.51 1uquA1 PHE 79 HZ 0.15 -0.01 -0.04 -0.04 7.32 7.37 1uquA1 SER 80 H 0.07 0.56 0.04 -0.55 8.46 8.58 1uquA1 SER 80 HA 0.07 0.03 0.49 -0.75 4.49 4.33 1uquA1 SER 80 HB2 -0.14 0.22 0.34 -0.04 3.95 4.33 1uquA1 SER 80 HB3 0.03 -0.11 0.06 -0.04 3.93 3.86 1uquA1 ASN 81 H -0.10 0.33 -0.35 -0.55 8.53 7.87 1uquA1 ASN 81 HA 0.04 0.03 0.41 -0.75 4.76 4.48 1uquA1 ASN 81 HB2 -0.24 0.22 0.17 -0.04 2.88 2.98 1uquA1 ASN 81 HB3 -0.16 -0.06 0.11 -0.04 2.79 2.64 1uquA1 ASN 81 HD21 -1.21 -0.07 -0.05 -0.04 7.03 5.66 1uquA1 ASN 81 HD22 -0.83 -0.03 -0.06 -0.04 7.74 6.78 1uquA1 ALA 82 H -0.04 0.29 -0.20 -0.55 8.40 7.90 1uquA1 ALA 82 HA 0.08 0.15 0.95 -0.75 4.34 4.76 1uquA1 ALA 82 HB3 0.02 0.03 0.22 -0.04 1.41 1.64 1uquA1 VAL 83 H -0.16 0.09 -0.16 -0.55 8.24 7.46 1uquA1 VAL 83 HA -0.12 0.09 0.83 -0.75 4.13 4.18 1uquA1 VAL 83 HB -0.96 0.21 0.24 -0.04 2.12 1.57 1uquA1 VAL 83 HG13 -0.42 -0.01 -0.12 -0.04 0.97 0.38 1uquA1 VAL 83 HG23 -0.09 -0.02 -0.26 -0.04 0.95 0.54 1uquA1 LEU 84 H -0.41 0.64 0.26 -0.55 8.37 8.31 1uquA1 LEU 84 HA -0.31 0.05 0.46 -0.75 4.35 3.79 1uquA1 LEU 84 HB2 -0.19 0.11 0.27 -0.04 1.64 1.79 1uquA1 LEU 84 HB3 -0.61 -0.05 0.07 -0.04 1.64 1.01 1uquA1 LEU 84 HG -0.57 0.04 0.07 -0.04 1.64 1.14 1uquA1 LEU 84 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 1uquA1 LEU 84 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.73 1uquA1 TRP 85 H -0.02 0.52 0.05 -0.55 7.97 7.98 1uquA1 TRP 85 HA -0.27 -0.01 0.35 -0.75 4.62 3.93 1uquA1 TRP 85 HB2 -0.29 -0.01 0.10 -0.04 3.23 2.99 1uquA1 TRP 85 HB3 -0.05 0.17 0.08 -0.04 3.23 3.38 1uquA1 TRP 85 HD1 -0.09 0.07 -0.25 -0.04 7.22 6.91 1uquA1 TRP 85 HE1 -0.69 -0.14 -0.05 -0.04 10.20 9.27 1uquA1 TRP 85 HE3 -0.52 0.01 -0.01 -0.04 7.59 7.02 1uquA1 TRP 85 HZ2 -0.30 -0.04 -0.01 -0.04 7.44 7.05 1uquA1 TRP 85 HZ3 0.26 -0.05 -0.01 -0.04 7.13 7.29 1uquA1 TRP 85 HH2 0.09 -0.05 0.00 -0.04 7.19 7.20 1uquA1 PRO 86 HA 0.28 0.02 0.31 -0.51 4.44 4.53 1uquA1 PRO 86 HB2 0.02 0.22 -0.20 -0.04 2.28 2.27 1uquA1 PRO 86 HB3 0.11 -0.03 -0.08 -0.04 2.02 1.98 1uquA1 PRO 86 HG2 0.02 0.11 -0.37 -0.04 2.03 1.74 1uquA1 PRO 86 HG3 0.09 0.18 -0.34 -0.04 2.03 1.91 1uquA1 PRO 86 HD2 0.09 -0.14 -0.66 -0.04 3.68 2.93 1uquA1 PRO 86 HD3 0.35 0.31 -0.18 -0.04 3.65 4.10 1uquA1 ALA 87 H -0.00 0.57 -0.28 -0.55 8.40 8.14 1uquA1 ALA 87 HA -0.04 -0.08 0.24 -0.75 4.34 3.70 1uquA1 ALA 87 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1uquA1 PHE 88 H 0.17 0.71 -0.06 -0.55 8.34 8.60 1uquA1 PHE 88 HA -0.29 0.01 0.40 -0.75 4.62 3.99 1uquA1 PHE 88 HB2 -0.31 0.10 0.12 -0.04 3.15 3.02 1uquA1 PHE 88 HB3 -0.35 0.12 0.08 -0.04 3.06 2.87 1uquA1 PHE 88 HD2 -0.12 -0.01 0.01 -0.04 7.28 7.12 1uquA1 PHE 88 HE2 0.10 -0.03 0.01 -0.04 7.38 7.42 1uquA1 PHE 88 HZ 0.18 0.01 -0.00 -0.04 7.32 7.46 1uquA1 HIS 89 H 0.01 0.37 -0.48 -0.55 8.41 7.76 1uquA1 HIS 89 HA 0.04 0.16 0.86 -0.75 4.63 4.94 1uquA1 HIS 89 HB2 -0.17 0.07 0.05 -0.04 3.26 3.18 1uquA1 HIS 89 HB3 -0.04 -0.05 0.14 -0.04 3.20 3.22 1uquA1 HIS 89 HD2 -0.14 0.15 -0.07 -0.04 6.97 6.86 1uquA1 HIS 89 HE1 -2.11 -0.09 -0.02 -0.04 7.75 5.48 1uquA1 TYR 90 H -0.10 0.51 -0.40 -0.55 8.29 7.75 1uquA1 TYR 90 HA -0.04 -0.01 0.29 -0.75 4.56 4.06 1uquA1 TYR 90 HB2 -0.03 0.21 -0.31 -0.04 3.06 2.89 1uquA1 TYR 90 HB3 -0.05 -0.06 0.18 -0.04 2.98 3.02 1uquA1 TYR 90 HD2 -0.08 -0.00 -0.17 -0.04 7.15 6.86 1uquA1 TYR 90 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.69 1uquA1 ARG 91 H 0.03 0.67 -0.20 -0.55 8.46 8.41 1uquA1 ARG 91 HA -0.01 0.17 0.85 -0.75 4.34 4.59 1uquA1 ARG 91 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1uquA1 ARG 91 HB3 -0.12 -0.12 0.04 -0.04 1.80 1.56 1uquA1 ARG 91 HG2 0.11 0.26 -0.42 -0.04 1.67 1.58 1uquA1 ARG 91 HG3 0.01 -0.11 -0.12 -0.04 1.67 1.41 1uquA1 ARG 91 HD2 0.02 0.19 0.06 -0.04 3.22 3.44 1uquA1 ARG 91 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 1uquA1 LEU 92 H -0.04 0.25 -0.16 -0.55 8.37 7.89 1uquA1 LEU 92 HA -0.06 0.07 0.41 -0.75 4.35 4.02 1uquA1 LEU 92 HB2 -0.05 -0.00 0.09 -0.04 1.64 1.63 1uquA1 LEU 92 HB3 -0.06 0.06 -0.06 -0.04 1.64 1.54 1uquA1 LEU 92 HG -0.09 0.04 0.04 -0.04 1.64 1.60 1uquA1 LEU 92 HD13 -0.10 0.02 0.00 -0.04 0.93 0.81 1uquA1 LEU 92 HD23 -0.08 0.02 0.06 -0.04 0.89 0.85 1uquA1 ASP 93 H -0.05 0.08 -0.29 -0.55 8.40 7.59 1uquA1 ASP 93 HA -0.04 0.11 0.29 -0.75 4.63 4.23 1uquA1 ASP 93 HB2 -0.05 0.03 0.08 -0.04 2.71 2.73 1uquA1 ASP 93 HB3 -0.04 0.00 0.07 -0.04 2.70 2.68 1uquA1 LEU 94 H -0.08 0.31 -0.68 -0.55 8.37 7.37 1uquA1 LEU 94 HA -0.09 0.15 0.82 -0.75 4.35 4.47 1uquA1 LEU 94 HB2 -0.18 0.08 0.01 -0.04 1.64 1.51 1uquA1 LEU 94 HB3 -0.14 -0.03 -0.03 -0.04 1.64 1.39 1uquA1 LEU 94 HG -0.35 -0.09 0.04 -0.04 1.64 1.20 1uquA1 LEU 94 HD13 -0.20 0.01 -0.09 -0.04 0.93 0.61 1uquA1 LEU 94 HD23 -0.91 -0.02 -0.04 -0.04 0.89 -0.11 1uquA1 VAL 95 H -0.04 0.40 -0.02 -0.55 8.24 8.03 1uquA1 VAL 95 HA -0.01 0.36 0.76 -0.75 4.13 4.49 1uquA1 VAL 95 HB -0.05 -0.04 0.22 -0.04 2.12 2.21 1uquA1 VAL 95 HG13 -0.04 0.14 0.12 -0.04 0.97 1.14 1uquA1 VAL 95 HG23 0.00 -0.04 -0.05 -0.04 0.95 0.83 1uquA1 GLN 96 H -0.00 0.62 0.28 -0.55 8.47 8.82 1uquA1 GLN 96 HA 0.03 0.19 0.81 -0.75 4.36 4.64 1uquA1 GLN 96 HB2 0.01 -0.07 0.23 -0.04 2.15 2.28 1uquA1 GLN 96 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1uquA1 GLN 96 HG2 0.00 0.30 -0.05 -0.04 2.40 2.61 1uquA1 GLN 96 HG3 0.01 -0.15 0.08 -0.04 2.39 2.29 1uquA1 GLN 96 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1uquA1 GLN 96 HE22 -0.02 0.24 -0.39 -0.04 7.69 7.48 1uquA1 PHE 97 H 0.15 0.22 -0.15 -0.55 8.34 8.01 1uquA1 PHE 97 HA 0.06 0.01 0.62 -0.75 4.62 4.55 1uquA1 PHE 97 HB2 -0.03 0.00 0.09 -0.04 3.15 3.17 1uquA1 PHE 97 HB3 -0.01 0.07 0.11 -0.04 3.06 3.19 1uquA1 PHE 97 HD2 0.10 0.01 -0.10 -0.04 7.28 7.24 1uquA1 PHE 97 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.22 1uquA1 PHE 97 HZ -0.17 0.02 -0.10 -0.04 7.32 7.03 1uquA1 GLN 98 H -0.44 0.23 0.27 -0.55 8.47 7.98 1uquA1 GLN 98 HA -0.17 0.17 0.60 -0.75 4.36 4.21 1uquA1 GLN 98 HB2 -0.07 -0.05 0.06 -0.04 2.15 2.05 1uquA1 GLN 98 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.98 1uquA1 GLN 98 HG2 0.00 0.08 0.08 -0.04 2.40 2.52 1uquA1 GLN 98 HG3 -0.01 0.07 -0.63 -0.04 2.39 1.78 1uquA1 GLN 98 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1uquA1 GLN 98 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1uquA1 ARG 99 H -0.09 0.23 0.14 -0.55 8.46 8.19 1uquA1 ARG 99 HA -0.10 0.06 0.37 -0.75 4.34 3.91 1uquA1 ARG 99 HB2 0.04 0.04 0.16 -0.04 1.90 2.10 1uquA1 ARG 99 HB3 0.09 0.02 -0.02 -0.04 1.80 1.85 1uquA1 ARG 99 HG2 0.21 -0.02 0.03 -0.04 1.67 1.85 1uquA1 ARG 99 HG3 0.13 0.07 0.04 -0.04 1.67 1.87 1uquA1 ARG 99 HD2 0.18 0.06 0.00 -0.04 3.22 3.42 1uquA1 ARG 99 HD3 0.31 -0.08 0.04 -0.04 3.22 3.44 1uquA1 PRO 100 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1uquA1 PRO 100 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1uquA1 PRO 100 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1uquA1 PRO 100 HG2 0.01 0.10 0.05 -0.04 2.03 2.14 1uquA1 PRO 100 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1uquA1 PRO 100 HD2 -0.03 0.06 -0.07 -0.04 3.68 3.59 1uquA1 PRO 100 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 1uquA1 ALA 101 H -0.01 0.22 -0.32 -0.55 8.40 7.75 1uquA1 ALA 101 HA 0.10 -0.01 0.50 -0.75 4.34 4.17 1uquA1 ALA 101 HB3 0.12 0.04 0.12 -0.04 1.41 1.66 1uquA1 TRP 102 H 0.10 0.38 -0.02 -0.55 7.97 7.89 1uquA1 TRP 102 HA -0.67 0.03 0.49 -0.75 4.62 3.71 1uquA1 TRP 102 HB2 -0.08 -0.03 0.10 -0.04 3.23 3.18 1uquA1 TRP 102 HB3 -0.12 0.12 0.20 -0.04 3.23 3.38 1uquA1 TRP 102 HD1 0.05 0.02 -0.06 -0.04 7.22 7.19 1uquA1 TRP 102 HE1 0.04 0.04 -0.06 -0.04 10.20 10.19 1uquA1 TRP 102 HE3 -1.64 -0.03 0.03 -0.04 7.59 5.91 1uquA1 TRP 102 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.42 1uquA1 TRP 102 HZ3 0.05 0.01 -0.05 -0.04 7.13 7.11 1uquA1 TRP 102 HH2 0.13 0.04 -0.12 -0.04 7.19 7.20 1uquA1 ASP 103 H 0.03 0.58 -0.08 -0.55 8.40 8.38 1uquA1 ASP 103 HA -0.31 0.06 0.43 -0.75 4.63 4.06 1uquA1 ASP 103 HB2 -0.02 0.03 0.13 -0.04 2.71 2.82 1uquA1 ASP 103 HB3 -0.06 -0.01 0.00 -0.04 2.70 2.59 1uquA1 GLY 104 H -0.02 0.66 -0.04 -0.55 8.43 8.49 1uquA1 GLY 104 HA2 -0.03 -0.02 0.52 -0.51 4.01 3.97 1uquA1 GLY 104 HA3 0.04 0.01 0.30 -0.51 4.01 3.84 1uquA1 TYR 105 H 0.03 0.56 -0.25 -0.55 8.29 8.07 1uquA1 TYR 105 HA 0.18 -0.05 0.46 -0.75 4.56 4.39 1uquA1 TYR 105 HB2 0.01 0.03 0.20 -0.04 3.06 3.26 1uquA1 TYR 105 HB3 -0.55 0.17 0.23 -0.04 2.98 2.80 1uquA1 TYR 105 HD2 -0.14 0.02 0.05 -0.04 7.15 7.04 1uquA1 TYR 105 HE2 0.32 -0.04 0.04 -0.04 6.85 7.13 1uquA1 LEU 106 H -0.44 0.50 -0.07 -0.55 8.37 7.82 1uquA1 LEU 106 HA -0.39 0.04 0.51 -0.75 4.35 3.76 1uquA1 LEU 106 HB2 -0.40 0.10 0.16 -0.04 1.64 1.46 1uquA1 LEU 106 HB3 -0.29 -0.01 0.02 -0.04 1.64 1.32 1uquA1 LEU 106 HG -1.42 0.14 0.06 -0.04 1.64 0.37 1uquA1 LEU 106 HD13 -0.34 -0.01 -0.03 -0.04 0.93 0.51 1uquA1 LEU 106 HD23 -0.57 -0.01 -0.05 -0.04 0.89 0.22 1uquA1 ARG 107 H -0.18 0.46 -0.22 -0.55 8.46 7.96 1uquA1 ARG 107 HA -0.13 0.05 0.34 -0.75 4.34 3.84 1uquA1 ARG 107 HB2 -0.10 0.10 0.12 -0.04 1.90 1.99 1uquA1 ARG 107 HB3 -0.09 0.02 0.21 -0.04 1.80 1.90 1uquA1 ARG 107 HG2 -0.09 -0.04 -0.11 -0.04 1.67 1.39 1uquA1 ARG 107 HG3 -0.08 0.03 0.03 -0.04 1.67 1.61 1uquA1 ARG 107 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1uquA1 ARG 107 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.13 1uquA1 VAL 108 H -0.16 0.61 -0.02 -0.55 8.24 8.12 1uquA1 VAL 108 HA -0.22 -0.00 0.40 -0.75 4.13 3.55 1uquA1 VAL 108 HB -0.75 -0.02 0.02 -0.04 2.12 1.32 1uquA1 VAL 108 HG13 -0.20 -0.01 0.04 -0.04 0.97 0.76 1uquA1 VAL 108 HG23 -0.52 0.09 0.14 -0.04 0.95 0.61 1uquA1 ASN 109 H -0.24 0.42 -0.21 -0.55 8.53 7.95 1uquA1 ASN 109 HA 0.03 0.01 0.42 -0.75 4.76 4.46 1uquA1 ASN 109 HB2 -0.20 0.13 0.15 -0.04 2.88 2.92 1uquA1 ASN 109 HB3 0.03 0.00 -0.16 -0.04 2.79 2.62 1uquA1 ASN 109 HD21 -0.44 0.21 0.16 -0.04 7.03 6.92 1uquA1 ASN 109 HD22 -0.49 0.41 0.18 -0.04 7.74 7.81 1uquA1 ALA 110 H -0.12 0.59 -0.12 -0.55 8.40 8.20 1uquA1 ALA 110 HA -0.11 0.05 0.45 -0.75 4.34 3.98 1uquA1 ALA 110 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 1uquA1 LEU 111 H -0.11 0.63 -0.08 -0.55 8.37 8.26 1uquA1 LEU 111 HA -0.09 0.01 0.43 -0.75 4.35 3.95 1uquA1 LEU 111 HB2 -0.13 0.17 0.18 -0.04 1.64 1.82 1uquA1 LEU 111 HB3 -0.18 0.09 0.13 -0.04 1.64 1.64 1uquA1 LEU 111 HG -0.10 -0.05 0.01 -0.04 1.64 1.46 1uquA1 LEU 111 HD13 -0.15 -0.03 -0.01 -0.04 0.93 0.69 1uquA1 LEU 111 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.73 1uquA1 LEU 112 H -0.07 0.65 -0.10 -0.55 8.37 8.30 1uquA1 LEU 112 HA -0.12 -0.01 0.40 -0.75 4.35 3.87 1uquA1 LEU 112 HB2 0.14 0.15 0.17 -0.04 1.64 2.05 1uquA1 LEU 112 HB3 0.30 0.01 -0.11 -0.04 1.64 1.80 1uquA1 LEU 112 HG -0.08 -0.02 -0.05 -0.04 1.64 1.46 1uquA1 LEU 112 HD13 -0.31 0.03 -0.04 -0.04 0.93 0.56 1uquA1 LEU 112 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 1uquA1 ALA 113 H 0.14 0.48 -0.25 -0.55 8.40 8.22 1uquA1 ALA 113 HA -0.07 0.02 0.36 -0.75 4.34 3.90 1uquA1 ALA 113 HB3 -0.33 0.05 0.00 -0.04 1.41 1.09 1uquA1 ASP 114 H -0.06 0.45 -0.21 -0.55 8.40 8.02 1uquA1 ASP 114 HA -0.07 0.05 0.37 -0.75 4.63 4.22 1uquA1 ASP 114 HB2 -0.06 0.08 0.19 -0.04 2.71 2.87 1uquA1 ASP 114 HB3 -0.05 -0.05 -0.03 -0.04 2.70 2.52 1uquA1 LYS 115 H -0.03 0.52 -0.08 -0.55 8.42 8.27 1uquA1 LYS 115 HA 0.01 -0.00 0.46 -0.75 4.32 4.04 1uquA1 LYS 115 HB2 0.17 0.11 0.07 -0.04 1.87 2.18 1uquA1 LYS 115 HB3 0.20 -0.07 -0.03 -0.04 1.79 1.86 1uquA1 LYS 115 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 1uquA1 LYS 115 HG3 -0.13 0.35 0.05 -0.04 1.46 1.69 1uquA1 LYS 115 HD2 -0.78 -0.07 -0.09 -0.04 1.69 0.71 1uquA1 LYS 115 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 1uquA1 LYS 115 HE2 -0.15 -0.06 -0.05 -0.04 2.99 2.69 1uquA1 LYS 115 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.82 1uquA1 LEU 116 H -0.10 0.33 -0.44 -0.55 8.37 7.62 1uquA1 LEU 116 HA -0.46 0.02 0.36 -0.75 4.35 3.51 1uquA1 LEU 116 HB2 -0.50 0.16 0.05 -0.04 1.64 1.31 1uquA1 LEU 116 HB3 -0.16 0.08 0.00 -0.04 1.64 1.52 1uquA1 LEU 116 HG -0.99 -0.07 -0.11 -0.04 1.64 0.42 1uquA1 LEU 116 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 1uquA1 LEU 116 HD23 -0.29 -0.01 -0.13 -0.04 0.89 0.42 1uquA1 LEU 117 H -0.10 0.47 -0.09 -0.55 8.37 8.11 1uquA1 LEU 117 HA -0.08 -0.03 0.24 -0.75 4.35 3.73 1uquA1 LEU 117 HB2 -0.08 0.12 0.17 -0.04 1.64 1.81 1uquA1 LEU 117 HB3 -0.06 -0.02 -0.00 -0.04 1.64 1.52 1uquA1 LEU 117 HG -0.10 0.00 0.01 -0.04 1.64 1.51 1uquA1 LEU 117 HD13 -0.07 0.03 0.01 -0.04 0.93 0.87 1uquA1 LEU 117 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1uquA1 PRO 118 HA -0.02 0.05 0.30 -0.51 4.44 4.26 1uquA1 PRO 118 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 1uquA1 PRO 118 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.01 1uquA1 PRO 118 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 1uquA1 PRO 118 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.98 1uquA1 PRO 118 HD2 -0.04 0.30 -0.45 -0.04 3.68 3.45 1uquA1 PRO 118 HD3 -0.04 0.22 -0.03 -0.04 3.65 3.76 1uquA1 LEU 119 H -0.04 0.47 -0.51 -0.55 8.37 7.75 1uquA1 LEU 119 HA 0.01 0.04 0.47 -0.75 4.35 4.11 1uquA1 LEU 119 HB2 -0.06 0.15 -0.03 -0.04 1.64 1.66 1uquA1 LEU 119 HB3 0.02 -0.11 0.06 -0.04 1.64 1.57 1uquA1 LEU 119 HG -0.01 0.19 0.02 -0.04 1.64 1.80 1uquA1 LEU 119 HD13 0.11 -0.05 -0.07 -0.04 0.93 0.88 1uquA1 LEU 119 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.75 1uquA1 LEU 120 H -0.03 0.46 -0.25 -0.55 8.37 8.00 1uquA1 LEU 120 HA -0.00 0.05 0.61 -0.75 4.35 4.25 1uquA1 LEU 120 HB2 -0.03 0.13 0.04 -0.04 1.64 1.73 1uquA1 LEU 120 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 1uquA1 LEU 120 HG -0.06 0.14 -0.18 -0.04 1.64 1.50 1uquA1 LEU 120 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 1uquA1 LEU 120 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1uquA1 GLN 121 H 0.00 0.19 0.17 -0.55 8.47 8.28 1uquA1 GLN 121 HA -0.00 0.20 0.80 -0.75 4.36 4.60 1uquA1 GLN 121 HB2 0.01 0.02 0.06 -0.04 2.15 2.19 1uquA1 GLN 121 HB3 0.00 -0.12 0.03 -0.04 2.02 1.90 1uquA1 GLN 121 HG2 0.00 -0.03 0.04 -0.04 2.40 2.38 1uquA1 GLN 121 HG3 0.01 0.17 -0.31 -0.04 2.39 2.21 1uquA1 GLN 121 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1uquA1 GLN 121 HE22 0.01 0.02 -0.05 -0.04 7.69 7.64 1uquA1 ASP 122 H -0.00 0.14 0.13 -0.55 8.40 8.12 1uquA1 ASP 122 HA -0.00 0.09 0.25 -0.75 4.63 4.21 1uquA1 ASP 122 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.73 1uquA1 ASP 122 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 1uquA1 ASP 123 H 0.00 -0.04 -0.21 -0.55 8.40 7.61 1uquA1 ASP 123 HA 0.00 0.21 0.68 -0.75 4.63 4.77 1uquA1 ASP 123 HB2 0.00 0.02 -0.02 -0.04 2.71 2.67 1uquA1 ASP 123 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1uquA1 ASP 124 H 0.01 0.14 -0.24 -0.55 8.40 7.77 1uquA1 ASP 124 HA 0.02 0.15 0.44 -0.75 4.63 4.48 1uquA1 ASP 124 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1uquA1 ASP 124 HB3 0.04 0.04 -0.14 -0.04 2.70 2.60 1uquA1 ILE 125 H 0.03 0.65 0.35 -0.55 8.25 8.72 1uquA1 ILE 125 HA 0.04 0.21 0.88 -0.75 4.18 4.55 1uquA1 ILE 125 HB 0.02 -0.10 0.00 -0.04 1.89 1.78 1uquA1 ILE 125 HG12 0.02 0.27 -0.02 -0.04 1.49 1.71 1uquA1 ILE 125 HG13 0.05 -0.21 0.09 -0.04 1.21 1.09 1uquA1 ILE 125 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.90 1uquA1 ILE 125 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1uquA1 ILE 126 H 0.11 0.60 0.25 -0.55 8.25 8.66 1uquA1 ILE 126 HA 0.18 0.23 1.09 -0.75 4.18 4.92 1uquA1 ILE 126 HB 0.17 0.03 0.12 -0.04 1.89 2.17 1uquA1 ILE 126 HG12 0.10 -0.02 -0.22 -0.04 1.49 1.30 1uquA1 ILE 126 HG13 0.08 0.08 -0.44 -0.04 1.21 0.89 1uquA1 ILE 126 HG23 0.26 -0.04 -0.20 -0.04 0.93 0.91 1uquA1 ILE 126 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 1uquA1 TRP 127 H 0.33 0.85 0.43 -0.55 7.97 9.04 1uquA1 TRP 127 HA 0.13 0.17 0.98 -0.75 4.62 5.16 1uquA1 TRP 127 HB2 0.02 0.05 -0.05 -0.04 3.23 3.21 1uquA1 TRP 127 HB3 -0.00 -0.06 0.20 -0.04 3.23 3.33 1uquA1 TRP 127 HD1 -0.37 0.17 -0.14 -0.04 7.22 6.84 1uquA1 TRP 127 HE1 -1.60 -0.08 -0.22 -0.04 10.20 8.26 1uquA1 TRP 127 HE3 -0.15 0.06 -0.08 -0.04 7.59 7.38 1uquA1 TRP 127 HZ2 -1.77 -0.04 -0.13 -0.04 7.44 5.46 1uquA1 TRP 127 HZ3 -0.23 0.01 -0.07 -0.04 7.13 6.79 1uquA1 TRP 127 HH2 -1.12 -0.06 -0.12 -0.04 7.19 5.85 1uquA1 ILE 128 H 0.50 0.88 0.43 -0.55 8.25 9.50 1uquA1 ILE 128 HA 0.26 0.24 1.07 -0.75 4.18 5.00 1uquA1 ILE 128 HB 0.63 -0.01 0.14 -0.04 1.89 2.61 1uquA1 ILE 128 HG12 0.57 0.12 -0.12 -0.04 1.49 2.02 1uquA1 ILE 128 HG13 0.76 -0.05 -0.11 -0.04 1.21 1.77 1uquA1 ILE 128 HG23 0.44 -0.02 -0.09 -0.04 0.93 1.23 1uquA1 ILE 128 HD13 0.39 0.01 -0.21 -0.04 0.88 1.03 1uquA1 HIS 129 H 0.24 0.51 0.39 -0.55 8.41 9.01 1uquA1 HIS 129 HA -0.07 0.16 1.16 -0.75 4.63 5.12 1uquA1 HIS 129 HB2 0.01 -0.02 0.26 -0.04 3.26 3.47 1uquA1 HIS 129 HB3 0.14 -0.12 0.05 -0.04 3.20 3.23 1uquA1 HIS 129 HD2 -0.52 0.21 -0.17 -0.04 6.97 6.45 1uquA1 HIS 129 HE1 -0.93 -0.01 -0.10 -0.04 7.75 6.67 1uquA1 ASP 130 H -0.39 0.57 0.34 -0.55 8.40 8.37 1uquA1 ASP 130 HA 0.23 -0.01 0.55 -0.75 4.63 4.65 1uquA1 ASP 130 HB2 0.30 0.04 -0.47 -0.04 2.71 2.55 1uquA1 ASP 130 HB3 0.26 -0.04 0.06 -0.04 2.70 2.94 1uquA1 TYR 131 H 0.30 0.11 0.21 -0.55 8.29 8.35 1uquA1 TYR 131 HA 0.41 0.13 0.14 -0.75 4.56 4.49 1uquA1 TYR 131 HB2 -0.11 0.06 0.12 -0.04 3.06 3.09 1uquA1 TYR 131 HB3 0.06 0.04 0.13 -0.04 2.98 3.16 1uquA1 TYR 131 HD2 0.03 -0.03 0.01 -0.04 7.15 7.11 1uquA1 TYR 131 HE2 0.14 -0.02 -0.05 -0.04 6.85 6.88 1uquA1 HIS 132 H -0.20 0.05 -0.33 -0.55 8.41 7.38 1uquA1 HIS 132 HA 0.38 0.08 0.60 -0.75 4.63 4.93 1uquA1 HIS 132 HB2 0.18 0.08 -0.00 -0.04 3.26 3.49 1uquA1 HIS 132 HB3 0.25 0.02 0.10 -0.04 3.20 3.53 1uquA1 HIS 132 HD2 -0.10 0.02 0.04 -0.04 6.97 6.88 1uquA1 HIS 132 HE1 -0.18 -0.02 0.02 -0.04 7.75 7.52 1uquA1 LEU 133 H 0.44 0.50 -0.22 -0.55 8.37 8.54 1uquA1 LEU 133 HA 0.23 0.18 0.76 -0.75 4.35 4.77 1uquA1 LEU 133 HB2 0.41 0.12 -0.06 -0.04 1.64 2.08 1uquA1 LEU 133 HB3 0.24 -0.02 0.07 -0.04 1.64 1.89 1uquA1 LEU 133 HG 0.28 -0.20 -0.40 -0.04 1.64 1.28 1uquA1 LEU 133 HD13 0.09 0.05 -0.12 -0.04 0.93 0.91 1uquA1 LEU 133 HD23 -0.12 0.04 -0.14 -0.04 0.89 0.63 1uquA1 LEU 134 H 0.42 0.22 -0.23 -0.55 8.37 8.24 1uquA1 LEU 134 HA -0.11 0.08 0.42 -0.75 4.35 3.99 1uquA1 LEU 134 HB2 0.48 0.02 -0.00 -0.04 1.64 2.09 1uquA1 LEU 134 HB3 0.29 0.05 -0.01 -0.04 1.64 1.93 1uquA1 LEU 134 HG 0.44 0.06 0.08 -0.04 1.64 2.18 1uquA1 LEU 134 HD13 0.40 -0.01 0.02 -0.04 0.93 1.30 1uquA1 LEU 134 HD23 0.28 -0.00 -0.05 -0.04 0.89 1.08 1uquA1 PRO 135 HA 0.12 0.18 0.56 -0.51 4.44 4.79 1uquA1 PRO 135 HB2 -0.03 0.03 -0.06 -0.04 2.28 2.18 1uquA1 PRO 135 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 1uquA1 PRO 135 HG2 -0.37 0.07 -0.08 -0.04 2.03 1.60 1uquA1 PRO 135 HG3 0.25 0.01 -0.09 -0.04 2.03 2.16 1uquA1 PRO 135 HD2 0.02 0.14 -0.14 -0.04 3.68 3.66 1uquA1 PRO 135 HD3 0.27 0.00 -0.05 -0.04 3.65 3.84 1uquA1 PHE 136 H 0.32 0.50 -0.56 -0.55 8.34 8.05 1uquA1 PHE 136 HA -0.01 0.04 0.01 -0.75 4.62 3.92 1uquA1 PHE 136 HB2 0.16 -0.07 0.04 -0.04 3.15 3.24 1uquA1 PHE 136 HB3 0.24 0.08 0.02 -0.04 3.06 3.36 1uquA1 PHE 136 HD2 0.10 -0.01 -0.10 -0.04 7.28 7.22 1uquA1 PHE 136 HE2 0.04 -0.00 -0.16 -0.04 7.38 7.22 1uquA1 PHE 136 HZ -0.00 0.10 -0.33 -0.04 7.32 7.05 1uquA1 ALA 137 H -0.28 0.19 -0.16 -0.55 8.40 7.60 1uquA1 ALA 137 HA -0.28 0.09 0.29 -0.75 4.34 3.69 1uquA1 ALA 137 HB3 -1.12 0.08 -0.17 -0.04 1.41 0.16 1uquA1 HIS 138 H -0.09 0.12 -0.39 -0.55 8.41 7.50 1uquA1 HIS 138 HA -0.14 0.10 0.40 -0.75 4.63 4.23 1uquA1 HIS 138 HB2 -0.09 0.05 0.09 -0.04 3.26 3.27 1uquA1 HIS 138 HB3 -0.09 0.12 0.07 -0.04 3.20 3.26 1uquA1 HIS 138 HD2 -0.07 -0.03 -0.09 -0.04 6.97 6.73 1uquA1 HIS 138 HE1 -0.08 0.01 -0.05 -0.04 7.75 7.59 1uquA1 GLU 139 H -0.16 0.45 -0.13 -0.55 8.60 8.22 1uquA1 GLU 139 HA -0.29 -0.01 0.40 -0.75 4.29 3.63 1uquA1 GLU 139 HB2 -0.37 0.12 0.02 -0.04 2.09 1.82 1uquA1 GLU 139 HB3 -0.27 -0.02 -0.05 -0.04 1.99 1.61 1uquA1 GLU 139 HG2 -0.09 0.09 -0.08 -0.04 2.34 2.22 1uquA1 GLU 139 HG3 -0.11 -0.10 -0.34 -0.04 2.34 1.74 1uquA1 LEU 140 H -0.36 0.42 -0.38 -0.55 8.37 7.50 1uquA1 LEU 140 HA -0.27 0.03 0.47 -0.75 4.35 3.82 1uquA1 LEU 140 HB2 -0.24 0.15 0.15 -0.04 1.64 1.65 1uquA1 LEU 140 HB3 -0.17 -0.01 -0.02 -0.04 1.64 1.40 1uquA1 LEU 140 HG -0.86 0.08 -0.05 -0.04 1.64 0.77 1uquA1 LEU 140 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1uquA1 LEU 140 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.47 1uquA1 ARG 141 H -0.19 0.58 0.02 -0.55 8.46 8.32 1uquA1 ARG 141 HA -0.10 0.17 0.42 -0.75 4.34 4.08 1uquA1 ARG 141 HB2 -0.14 0.02 0.18 -0.04 1.90 1.92 1uquA1 ARG 141 HB3 -0.07 -0.07 0.03 -0.04 1.80 1.65 1uquA1 ARG 141 HG2 -0.10 0.15 -0.01 -0.04 1.67 1.67 1uquA1 ARG 141 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 1uquA1 ARG 141 HD2 -0.03 -0.06 0.08 -0.04 3.22 3.16 1uquA1 ARG 141 HD3 -0.07 0.03 0.05 -0.04 3.22 3.19 1uquA1 LYS 142 H -0.27 0.57 -0.14 -0.55 8.42 8.02 1uquA1 LYS 142 HA -0.14 0.05 0.41 -0.75 4.32 3.89 1uquA1 LYS 142 HB2 -0.17 -0.08 0.12 -0.04 1.87 1.70 1uquA1 LYS 142 HB3 -0.35 0.00 0.08 -0.04 1.79 1.48 1uquA1 LYS 142 HG2 -0.23 0.28 -0.02 -0.04 1.46 1.45 1uquA1 LYS 142 HG3 -0.17 -0.08 -0.09 -0.04 1.46 1.08 1uquA1 LYS 142 HD2 -0.60 0.10 -0.14 -0.04 1.69 1.02 1uquA1 LYS 142 HD3 -0.26 -0.08 -0.03 -0.04 1.68 1.27 1uquA1 LYS 142 HE2 -0.14 -0.02 -0.03 -0.04 2.99 2.76 1uquA1 LYS 142 HE3 -0.23 -0.00 -0.04 -0.04 2.99 2.68 1uquA1 ARG 143 H -0.16 0.35 -0.73 -0.55 8.46 7.36 1uquA1 ARG 143 HA -0.10 0.09 0.81 -0.75 4.34 4.39 1uquA1 ARG 143 HB2 -0.15 0.14 0.12 -0.04 1.90 1.98 1uquA1 ARG 143 HB3 -0.10 -0.06 0.14 -0.04 1.80 1.74 1uquA1 ARG 143 HG2 -0.10 -0.07 0.00 -0.04 1.67 1.45 1uquA1 ARG 143 HG3 -0.13 -0.04 -0.15 -0.04 1.67 1.31 1uquA1 ARG 143 HD2 -0.20 0.29 -0.07 -0.04 3.22 3.20 1uquA1 ARG 143 HD3 -0.14 -0.01 -0.18 -0.04 3.22 2.85 1uquA1 GLY 144 H -0.09 0.53 -0.25 -0.55 8.43 8.07 1uquA1 GLY 144 HA2 -0.05 0.01 0.24 -0.51 4.01 3.70 1uquA1 GLY 144 HA3 -0.05 0.04 0.46 -0.51 4.01 3.95 1uquA1 VAL 145 H -0.08 0.41 -0.06 -0.55 8.24 7.96 1uquA1 VAL 145 HA -0.04 0.14 1.02 -0.75 4.13 4.50 1uquA1 VAL 145 HB -0.04 -0.01 -0.01 -0.04 2.12 2.03 1uquA1 VAL 145 HG13 -0.09 0.09 -0.10 -0.04 0.97 0.84 1uquA1 VAL 145 HG23 -0.05 -0.04 -0.20 -0.04 0.95 0.61 1uquA1 ASN 146 H -0.02 0.17 0.17 -0.55 8.53 8.30 1uquA1 ASN 146 HA -0.01 0.14 0.63 -0.75 4.76 4.77 1uquA1 ASN 146 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.87 1uquA1 ASN 146 HB3 -0.00 0.21 0.05 -0.04 2.79 3.01 1uquA1 ASN 146 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 1uquA1 ASN 146 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 1uquA1 ASN 147 H -0.00 -0.08 -0.19 -0.55 8.53 7.71 1uquA1 ASN 147 HA 0.01 0.09 0.26 -0.75 4.76 4.36 1uquA1 ASN 147 HB2 0.02 -0.13 -0.13 -0.04 2.88 2.60 1uquA1 ASN 147 HB3 0.03 0.29 0.06 -0.04 2.79 3.13 1uquA1 ASN 147 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1uquA1 ASN 147 HD22 0.02 0.46 -0.01 -0.04 7.74 8.16 1uquA1 ARG 148 H 0.02 0.21 0.21 -0.55 8.46 8.34 1uquA1 ARG 148 HA 0.04 0.04 0.68 -0.75 4.34 4.35 1uquA1 ARG 148 HB2 0.02 -0.07 0.21 -0.04 1.90 2.02 1uquA1 ARG 148 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 1uquA1 ARG 148 HG2 0.00 0.05 0.02 -0.04 1.67 1.71 1uquA1 ARG 148 HG3 0.01 -0.10 0.13 -0.04 1.67 1.67 1uquA1 ARG 148 HD2 -0.00 -0.07 0.09 -0.04 3.22 3.20 1uquA1 ARG 148 HD3 -0.02 0.15 0.13 -0.04 3.22 3.44 1uquA1 ILE 149 H 0.11 0.17 0.27 -0.55 8.25 8.24 1uquA1 ILE 149 HA 0.20 0.34 1.05 -0.75 4.18 5.01 1uquA1 ILE 149 HB 0.17 -0.09 0.18 -0.04 1.89 2.11 1uquA1 ILE 149 HG12 0.09 0.01 -0.28 -0.04 1.49 1.27 1uquA1 ILE 149 HG13 0.06 0.28 -0.32 -0.04 1.21 1.19 1uquA1 ILE 149 HG23 0.36 -0.03 -0.10 -0.04 0.93 1.12 1uquA1 ILE 149 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1uquA1 GLY 150 H 0.30 0.69 0.43 -0.55 8.43 9.30 1uquA1 GLY 150 HA2 0.24 0.22 1.16 -0.51 4.01 5.12 1uquA1 GLY 150 HA3 0.22 -0.00 0.38 -0.51 4.01 4.10 1uquA1 PHE 151 H 0.21 0.74 0.48 -0.55 8.34 9.22 1uquA1 PHE 151 HA -0.02 0.34 1.05 -0.75 4.62 5.24 1uquA1 PHE 151 HB2 -2.08 0.02 0.01 -0.04 3.15 1.06 1uquA1 PHE 151 HB3 -0.65 0.02 0.22 -0.04 3.06 2.60 1uquA1 PHE 151 HD2 -0.23 0.03 -0.12 -0.04 7.28 6.92 1uquA1 PHE 151 HE2 0.11 0.05 -0.23 -0.04 7.38 7.26 1uquA1 PHE 151 HZ 0.21 -0.19 -0.40 -0.04 7.32 6.90 1uquA1 PHE 152 H -0.55 0.53 0.39 -0.55 8.34 8.16 1uquA1 PHE 152 HA -0.29 0.22 0.89 -0.75 4.62 4.69 1uquA1 PHE 152 HB2 -0.29 0.08 -0.04 -0.04 3.15 2.85 1uquA1 PHE 152 HB3 -0.41 -0.10 0.09 -0.04 3.06 2.59 1uquA1 PHE 152 HD2 -0.55 -0.09 -0.20 -0.04 7.28 6.41 1uquA1 PHE 152 HE2 0.15 -0.07 -0.15 -0.04 7.38 7.27 1uquA1 PHE 152 HZ 0.37 0.00 -0.11 -0.04 7.32 7.55 1uquA1 LEU 153 H -0.92 0.77 0.26 -0.55 8.37 7.93 1uquA1 LEU 153 HA -0.21 -0.08 0.90 -0.75 4.35 4.21 1uquA1 LEU 153 HB2 -0.21 0.14 0.18 -0.04 1.64 1.71 1uquA1 LEU 153 HB3 -0.05 0.01 0.20 -0.04 1.64 1.76 1uquA1 LEU 153 HG 0.59 0.07 -0.00 -0.04 1.64 2.25 1uquA1 LEU 153 HD13 0.57 0.13 -0.13 -0.04 0.93 1.46 1uquA1 LEU 153 HD23 0.51 -0.07 0.04 -0.04 0.89 1.33 1uquA1 HIS 154 H 0.32 0.04 0.21 -0.55 8.41 8.43 1uquA1 HIS 154 HA 0.28 0.19 0.49 -0.75 4.63 4.84 1uquA1 HIS 154 HB2 0.33 -0.06 0.12 -0.04 3.26 3.62 1uquA1 HIS 154 HB3 0.30 -0.06 0.12 -0.04 3.20 3.52 1uquA1 HIS 154 HD2 0.28 0.00 0.03 -0.04 6.97 7.24 1uquA1 HIS 154 HE1 0.13 0.02 -0.04 -0.04 7.75 7.82 1uquA1 ILE 155 H 0.25 0.05 -0.12 -0.55 8.25 7.87 1uquA1 ILE 155 HA 0.12 0.01 0.86 -0.75 4.18 4.42 1uquA1 ILE 155 HB -0.28 0.11 0.10 -0.04 1.89 1.78 1uquA1 ILE 155 HG12 0.29 -0.23 0.03 -0.04 1.49 1.54 1uquA1 ILE 155 HG13 0.19 0.41 -0.27 -0.04 1.21 1.50 1uquA1 ILE 155 HG23 0.29 -0.05 -0.07 -0.04 0.93 1.06 1uquA1 ILE 155 HD13 -0.36 -0.00 -0.03 -0.04 0.88 0.45 1uquA1 PRO 156 HA 0.09 -0.01 0.44 -0.51 4.44 4.45 1uquA1 PRO 156 HB2 -0.05 0.26 -0.04 -0.04 2.28 2.40 1uquA1 PRO 156 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 1uquA1 PRO 156 HG2 -0.26 0.10 -0.08 -0.04 2.03 1.75 1uquA1 PRO 156 HG3 -0.04 -0.01 -0.23 -0.04 2.03 1.71 1uquA1 PRO 156 HD2 -0.75 0.22 0.05 -0.04 3.68 3.16 1uquA1 PRO 156 HD3 -0.25 -0.13 0.20 -0.04 3.65 3.42 1uquA1 PHE 157 H 0.17 0.07 0.21 -0.55 8.34 8.24 1uquA1 PHE 157 HA -0.42 0.18 0.87 -0.75 4.62 4.49 1uquA1 PHE 157 HB2 0.11 -0.05 0.09 -0.04 3.15 3.25 1uquA1 PHE 157 HB3 -0.13 0.04 0.19 -0.04 3.06 3.12 1uquA1 PHE 157 HD2 0.01 0.02 -0.25 -0.04 7.28 7.02 1uquA1 PHE 157 HE2 -0.28 0.01 -0.06 -0.04 7.38 7.00 1uquA1 PHE 157 HZ -0.68 -0.00 -0.05 -0.04 7.32 6.55 1uquA1 PRO 158 HA -0.12 0.04 0.40 -0.51 4.44 4.25 1uquA1 PRO 158 HB2 -0.52 -0.05 -0.02 -0.04 2.28 1.65 1uquA1 PRO 158 HB3 -0.78 0.12 0.06 -0.04 2.02 1.38 1uquA1 PRO 158 HG2 -0.41 -0.02 -0.01 -0.04 2.03 1.56 1uquA1 PRO 158 HG3 -0.53 0.04 -0.17 -0.04 2.03 1.33 1uquA1 PRO 158 HD2 -2.21 0.07 0.16 -0.04 3.68 1.67 1uquA1 PRO 158 HD3 -1.26 0.21 0.15 -0.04 3.65 2.71 1uquA1 THR 159 H 0.07 0.10 0.16 -0.55 8.28 8.05 1uquA1 THR 159 HA 0.03 0.20 0.53 -0.75 4.39 4.39 1uquA1 THR 159 HB 0.03 -0.17 -0.03 -0.04 4.32 4.12 1uquA1 THR 159 HG23 0.03 0.04 0.09 -0.04 1.22 1.34 1uquA1 PRO 160 HA 0.09 0.06 0.37 -0.51 4.44 4.45 1uquA1 PRO 160 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1uquA1 PRO 160 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 1uquA1 PRO 160 HG2 -0.02 0.09 -0.03 -0.04 2.03 2.03 1uquA1 PRO 160 HG3 -0.01 0.11 -0.19 -0.04 2.03 1.90 1uquA1 PRO 160 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1uquA1 PRO 160 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 1uquA1 GLU 161 H -0.02 0.11 -0.25 -0.55 8.60 7.89 1uquA1 GLU 161 HA -0.06 0.13 0.32 -0.75 4.29 3.93 1uquA1 GLU 161 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.00 1uquA1 GLU 161 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 1uquA1 GLU 161 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1uquA1 GLU 161 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 1uquA1 ILE 162 H -0.08 0.24 -0.38 -0.55 8.25 7.48 1uquA1 ILE 162 HA -0.13 0.16 0.82 -0.75 4.18 4.28 1uquA1 ILE 162 HB -0.35 -0.00 0.07 -0.04 1.89 1.57 1uquA1 ILE 162 HG12 -0.19 -0.01 -0.00 -0.04 1.49 1.24 1uquA1 ILE 162 HG13 -0.10 0.05 -0.05 -0.04 1.21 1.07 1uquA1 ILE 162 HG23 -0.35 -0.01 -0.11 -0.04 0.93 0.43 1uquA1 ILE 162 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 1uquA1 PHE 163 H -0.01 0.70 -0.00 -0.55 8.34 8.48 1uquA1 PHE 163 HA -0.19 -0.02 0.30 -0.75 4.62 3.96 1uquA1 PHE 163 HB2 -0.20 0.16 -0.06 -0.04 3.15 3.01 1uquA1 PHE 163 HB3 -0.04 -0.01 -0.05 -0.04 3.06 2.92 1uquA1 PHE 163 HD2 -0.17 0.01 -0.10 -0.04 7.28 6.97 1uquA1 PHE 163 HE2 0.35 0.02 -0.06 -0.04 7.38 7.64 1uquA1 PHE 163 HZ 0.39 -0.02 -0.04 -0.04 7.32 7.61 1uquA1 ASN 164 H -0.09 0.63 -0.28 -0.55 8.53 8.24 1uquA1 ASN 164 HA -0.76 0.01 0.14 -0.75 4.76 3.39 1uquA1 ASN 164 HB2 -0.24 0.11 0.03 -0.04 2.88 2.73 1uquA1 ASN 164 HB3 -0.61 -0.03 0.07 -0.04 2.79 2.18 1uquA1 ASN 164 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 1uquA1 ASN 164 HD22 -0.10 -0.01 -0.05 -0.04 7.74 7.54 1uquA1 ALA 165 H -0.24 0.34 -0.69 -0.55 8.40 7.27 1uquA1 ALA 165 HA -0.21 0.09 0.55 -0.75 4.34 4.00 1uquA1 ALA 165 HB3 -0.15 0.02 0.06 -0.04 1.41 1.30 1uquA1 LEU 166 H -0.34 0.51 -0.11 -0.55 8.37 7.88 1uquA1 LEU 166 HA -0.26 0.06 0.49 -0.75 4.35 3.88 1uquA1 LEU 166 HB2 -0.46 0.28 0.20 -0.04 1.64 1.62 1uquA1 LEU 166 HB3 -0.25 -0.28 -0.04 -0.04 1.64 1.03 1uquA1 LEU 166 HG -0.10 -0.09 -0.03 -0.04 1.64 1.38 1uquA1 LEU 166 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.75 1uquA1 LEU 166 HD23 -0.15 0.02 0.01 -0.04 0.89 0.73 1uquA1 PRO 167 HA -0.27 0.16 0.34 -0.51 4.44 4.16 1uquA1 PRO 167 HB2 -1.44 -0.07 0.02 -0.04 2.28 0.75 1uquA1 PRO 167 HB3 -0.54 0.04 0.11 -0.04 2.02 1.59 1uquA1 PRO 167 HG2 -1.27 -0.04 0.08 -0.04 2.03 0.77 1uquA1 PRO 167 HG3 -0.45 0.16 0.13 -0.04 2.03 1.83 1uquA1 PRO 167 HD2 -0.89 -0.04 0.21 -0.04 3.68 2.92 1uquA1 PRO 167 HD3 -0.39 0.30 0.36 -0.04 3.65 3.87 1uquA1 THR 168 H -0.41 0.04 -0.68 -0.55 8.28 6.68 1uquA1 THR 168 HA -0.43 0.16 0.54 -0.75 4.39 3.90 1uquA1 THR 168 HB -0.71 -0.04 -0.07 -0.04 4.32 3.46 1uquA1 THR 168 HG23 -0.87 -0.01 -0.07 -0.04 1.22 0.23 1uquA1 TYR 169 H -0.00 0.67 -0.30 -0.55 8.29 8.11 1uquA1 TYR 169 HA -0.27 -0.02 0.23 -0.75 4.56 3.74 1uquA1 TYR 169 HB2 -0.82 -0.02 -0.04 -0.04 3.06 2.15 1uquA1 TYR 169 HB3 -0.47 0.25 0.12 -0.04 2.98 2.84 1uquA1 TYR 169 HD2 0.07 0.06 -0.14 -0.04 7.15 7.10 1uquA1 TYR 169 HE2 0.03 0.03 -0.05 -0.04 6.85 6.81 1uquA1 ASP 170 H -0.76 0.17 -0.26 -0.55 8.40 7.00 1uquA1 ASP 170 HA -0.36 0.13 0.31 -0.75 4.63 3.95 1uquA1 ASP 170 HB2 -0.21 0.05 -0.02 -0.04 2.71 2.49 1uquA1 ASP 170 HB3 -0.79 0.07 0.03 -0.04 2.70 1.97 1uquA1 THR 171 H -0.15 0.12 -0.14 -0.55 8.28 7.56 1uquA1 THR 171 HA -0.06 0.09 0.49 -0.75 4.39 4.16 1uquA1 THR 171 HB 0.08 0.09 0.09 -0.04 4.32 4.54 1uquA1 THR 171 HG23 0.32 0.00 -0.09 -0.04 1.22 1.41 1uquA1 LEU 172 H 0.13 0.46 -0.19 -0.55 8.37 8.22 1uquA1 LEU 172 HA 0.36 -0.00 0.37 -0.75 4.35 4.33 1uquA1 LEU 172 HB2 0.35 0.10 0.06 -0.04 1.64 2.11 1uquA1 LEU 172 HB3 0.64 0.03 -0.09 -0.04 1.64 2.19 1uquA1 LEU 172 HG 0.56 -0.02 -0.04 -0.04 1.64 2.10 1uquA1 LEU 172 HD13 0.70 -0.01 -0.08 -0.04 0.93 1.50 1uquA1 LEU 172 HD23 0.28 -0.00 -0.15 -0.04 0.89 0.97 1uquA1 LEU 173 H 0.30 0.51 -0.17 -0.55 8.37 8.47 1uquA1 LEU 173 HA 0.41 0.02 0.40 -0.75 4.35 4.42 1uquA1 LEU 173 HB2 0.32 0.10 0.08 -0.04 1.64 2.10 1uquA1 LEU 173 HB3 0.33 -0.01 -0.06 -0.04 1.64 1.86 1uquA1 LEU 173 HG 0.63 0.12 0.01 -0.04 1.64 2.36 1uquA1 LEU 173 HD13 0.33 -0.02 -0.19 -0.04 0.93 1.01 1uquA1 LEU 173 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1uquA1 GLU 174 H 0.00 0.49 -0.13 -0.55 8.60 8.41 1uquA1 GLU 174 HA -0.58 0.04 0.33 -0.75 4.29 3.33 1uquA1 GLU 174 HB2 -0.30 0.05 0.16 -0.04 2.09 1.96 1uquA1 GLU 174 HB3 -0.60 -0.01 -0.00 -0.04 1.99 1.33 1uquA1 GLU 174 HG2 -1.71 -0.02 0.00 -0.04 2.34 0.57 1uquA1 GLU 174 HG3 -0.40 0.18 0.08 -0.04 2.34 2.16 1uquA1 GLN 175 H -0.01 0.42 -0.33 -0.55 8.47 8.00 1uquA1 GLN 175 HA -0.19 0.07 0.29 -0.75 4.36 3.78 1uquA1 GLN 175 HB2 0.08 0.07 0.05 -0.04 2.15 2.31 1uquA1 GLN 175 HB3 0.01 -0.11 0.03 -0.04 2.02 1.91 1uquA1 GLN 175 HG2 -0.76 -0.02 -0.03 -0.04 2.40 1.55 1uquA1 GLN 175 HG3 -0.24 0.10 0.02 -0.04 2.39 2.23 1uquA1 GLN 175 HE21 0.06 -0.06 -0.05 -0.04 6.97 6.87 1uquA1 GLN 175 HE22 -0.11 0.03 -0.05 -0.04 7.69 7.52 1uquA1 LEU 176 H 0.16 0.50 -0.11 -0.55 8.37 8.38 1uquA1 LEU 176 HA 0.20 0.01 0.53 -0.75 4.35 4.34 1uquA1 LEU 176 HB2 0.32 0.13 0.13 -0.04 1.64 2.18 1uquA1 LEU 176 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1uquA1 LEU 176 HG 0.25 0.11 0.06 -0.04 1.64 2.02 1uquA1 LEU 176 HD13 0.45 -0.04 -0.09 -0.04 0.93 1.21 1uquA1 LEU 176 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.72 1uquA1 CYS 177 H 0.08 0.38 -0.51 -0.55 8.50 7.91 1uquA1 CYS 177 HA -0.37 0.06 0.23 -0.75 4.58 3.76 1uquA1 CYS 177 HB2 0.21 0.14 0.04 -0.04 2.97 3.32 1uquA1 CYS 177 HB3 0.11 0.01 0.05 -0.04 2.97 3.10 1uquA1 ASP 178 H 0.00 0.33 -0.70 -0.55 8.40 7.48 1uquA1 ASP 178 HA 0.05 0.17 0.72 -0.75 4.63 4.81 1uquA1 ASP 178 HB2 -0.06 0.09 0.02 -0.04 2.71 2.71 1uquA1 ASP 178 HB3 -0.07 -0.04 -0.16 -0.04 2.70 2.40 1uquA1 TYR 179 H 0.07 0.26 -0.14 -0.55 8.29 7.93 1uquA1 TYR 179 HA 0.10 0.03 0.66 -0.75 4.56 4.60 1uquA1 TYR 179 HB2 0.03 0.17 0.06 -0.04 3.06 3.29 1uquA1 TYR 179 HB3 0.14 -0.01 0.04 -0.04 2.98 3.10 1uquA1 TYR 179 HD2 0.06 0.17 -0.08 -0.04 7.15 7.26 1uquA1 TYR 179 HE2 0.03 0.09 -0.04 -0.04 6.85 6.88 1uquA1 ASP 180 H 0.22 0.45 0.40 -0.55 8.40 8.93 1uquA1 ASP 180 HA 0.20 0.29 0.86 -0.75 4.63 5.22 1uquA1 ASP 180 HB2 0.09 -0.02 0.15 -0.04 2.71 2.90 1uquA1 ASP 180 HB3 0.08 -0.03 0.13 -0.04 2.70 2.84 1uquA1 LEU 181 H 0.23 0.25 0.20 -0.55 8.37 8.50 1uquA1 LEU 181 HA 0.13 0.20 0.90 -0.75 4.35 4.83 1uquA1 LEU 181 HB2 -0.07 0.11 -0.19 -0.04 1.64 1.44 1uquA1 LEU 181 HB3 -0.09 -0.09 0.08 -0.04 1.64 1.50 1uquA1 LEU 181 HG -0.20 -0.06 -0.41 -0.04 1.64 0.92 1uquA1 LEU 181 HD13 -0.02 0.02 -0.19 -0.04 0.93 0.70 1uquA1 LEU 181 HD23 -0.95 -0.02 -0.17 -0.04 0.89 -0.30 1uquA1 LEU 182 H 0.17 0.64 0.28 -0.55 8.37 8.92 1uquA1 LEU 182 HA 0.01 0.13 1.15 -0.75 4.35 4.88 1uquA1 LEU 182 HB2 0.10 0.03 0.18 -0.04 1.64 1.91 1uquA1 LEU 182 HB3 -0.36 -0.09 -0.01 -0.04 1.64 1.14 1uquA1 LEU 182 HG 0.08 0.03 -0.30 -0.04 1.64 1.41 1uquA1 LEU 182 HD13 -0.32 0.01 -0.16 -0.04 0.93 0.42 1uquA1 LEU 182 HD23 -0.20 0.01 0.01 -0.04 0.89 0.66 1uquA1 GLY 183 H -0.08 0.55 0.38 -0.55 8.43 8.73 1uquA1 GLY 183 HA2 0.33 0.32 0.90 -0.51 4.01 5.06 1uquA1 GLY 183 HA3 0.54 0.00 0.35 -0.51 4.01 4.39 1uquA1 PHE 184 H 0.40 0.53 0.49 -0.55 8.34 9.20 1uquA1 PHE 184 HA -0.25 0.21 1.03 -0.75 4.62 4.85 1uquA1 PHE 184 HB2 0.07 0.05 0.04 -0.04 3.15 3.28 1uquA1 PHE 184 HB3 0.04 -0.18 0.11 -0.04 3.06 2.99 1uquA1 PHE 184 HD2 0.06 0.05 -0.04 -0.04 7.28 7.31 1uquA1 PHE 184 HE2 -0.05 0.04 -0.06 -0.04 7.38 7.27 1uquA1 PHE 184 HZ -0.88 0.04 -0.08 -0.04 7.32 6.36 1uquA1 GLN 185 H 0.16 0.18 0.17 -0.55 8.47 8.43 1uquA1 GLN 185 HA 0.47 0.16 0.38 -0.75 4.36 4.61 1uquA1 GLN 185 HB2 0.18 -0.02 0.06 -0.04 2.15 2.32 1uquA1 GLN 185 HB3 0.23 0.03 -0.01 -0.04 2.02 2.23 1uquA1 GLN 185 HG2 0.06 0.16 0.06 -0.04 2.40 2.64 1uquA1 GLN 185 HG3 0.18 -0.01 -0.21 -0.04 2.39 2.31 1uquA1 GLN 185 HE21 0.31 -0.13 0.04 -0.04 6.97 7.15 1uquA1 GLN 185 HE22 0.33 0.46 0.18 -0.04 7.69 8.62 1uquA1 THR 186 H 0.19 0.06 0.04 -0.55 8.28 8.03 1uquA1 THR 186 HA 0.13 0.32 0.82 -0.75 4.39 4.90 1uquA1 THR 186 HB 0.08 -0.00 0.18 -0.04 4.32 4.53 1uquA1 THR 186 HG23 0.11 0.07 -0.06 -0.04 1.22 1.30 1uquA1 GLU 187 H 0.06 0.28 0.15 -0.55 8.60 8.54 1uquA1 GLU 187 HA 0.02 0.11 0.49 -0.75 4.29 4.16 1uquA1 GLU 187 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1uquA1 GLU 187 HB3 0.02 0.02 0.14 -0.04 1.99 2.14 1uquA1 GLU 187 HG2 0.01 0.07 -0.00 -0.04 2.34 2.37 1uquA1 GLU 187 HG3 -0.00 -0.03 -0.13 -0.04 2.34 2.13 1uquA1 ASN 188 H 0.03 0.13 -0.11 -0.55 8.53 8.03 1uquA1 ASN 188 HA -0.01 0.11 0.38 -0.75 4.76 4.49 1uquA1 ASN 188 HB2 0.03 -0.01 0.04 -0.04 2.88 2.91 1uquA1 ASN 188 HB3 0.02 0.04 0.00 -0.04 2.79 2.82 1uquA1 ASN 188 HD21 0.02 0.06 0.01 -0.04 7.03 7.07 1uquA1 ASN 188 HD22 0.03 0.03 0.00 -0.04 7.74 7.77 1uquA1 ASP 189 H 0.02 0.09 -0.29 -0.55 8.40 7.67 1uquA1 ASP 189 HA 0.00 0.21 0.68 -0.75 4.63 4.77 1uquA1 ASP 189 HB2 0.10 0.02 0.16 -0.04 2.71 2.96 1uquA1 ASP 189 HB3 0.17 0.03 0.13 -0.04 2.70 2.99 1uquA1 ARG 190 H -0.22 0.37 -0.08 -0.55 8.46 7.98 1uquA1 ARG 190 HA -1.57 0.06 0.38 -0.75 4.34 2.45 1uquA1 ARG 190 HB2 -0.07 -0.00 0.02 -0.04 1.90 1.81 1uquA1 ARG 190 HB3 -0.10 0.09 0.13 -0.04 1.80 1.87 1uquA1 ARG 190 HG2 -0.02 0.02 -0.19 -0.04 1.67 1.44 1uquA1 ARG 190 HG3 0.11 0.02 -0.02 -0.04 1.67 1.74 1uquA1 ARG 190 HD2 0.17 0.05 -0.28 -0.04 3.22 3.12 1uquA1 ARG 190 HD3 0.13 -0.08 -0.26 -0.04 3.22 2.97 1uquA1 LEU 191 H -0.14 0.54 -0.13 -0.55 8.37 8.10 1uquA1 LEU 191 HA -0.10 0.05 0.34 -0.75 4.35 3.89 1uquA1 LEU 191 HB2 -0.06 0.07 0.14 -0.04 1.64 1.76 1uquA1 LEU 191 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 1uquA1 LEU 191 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 1uquA1 LEU 191 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 1uquA1 LEU 191 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1uquA1 ALA 192 H -0.14 0.43 -0.33 -0.55 8.40 7.81 1uquA1 ALA 192 HA -0.07 -0.05 0.40 -0.75 4.34 3.88 1uquA1 ALA 192 HB3 0.04 0.02 -0.05 -0.04 1.41 1.39 1uquA1 PHE 193 H -0.43 0.58 -0.10 -0.55 8.34 7.84 1uquA1 PHE 193 HA -1.27 -0.00 0.45 -0.75 4.62 3.05 1uquA1 PHE 193 HB2 -1.54 -0.06 0.07 -0.04 3.15 1.58 1uquA1 PHE 193 HB3 -0.85 0.14 0.15 -0.04 3.06 2.46 1uquA1 PHE 193 HD2 -0.46 -0.00 -0.06 -0.04 7.28 6.71 1uquA1 PHE 193 HE2 0.09 0.03 -0.12 -0.04 7.38 7.33 1uquA1 PHE 193 HZ -0.25 0.08 -0.18 -0.04 7.32 6.93 1uquA1 LEU 194 H -0.26 0.57 -0.13 -0.55 8.37 8.00 1uquA1 LEU 194 HA -0.56 0.02 0.33 -0.75 4.35 3.38 1uquA1 LEU 194 HB2 -0.15 0.05 0.10 -0.04 1.64 1.60 1uquA1 LEU 194 HB3 -0.19 -0.04 -0.02 -0.04 1.64 1.36 1uquA1 LEU 194 HG -0.01 0.08 0.01 -0.04 1.64 1.68 1uquA1 LEU 194 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 1uquA1 LEU 194 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 1uquA1 ASP 195 H -0.20 0.67 -0.15 -0.55 8.40 8.17 1uquA1 ASP 195 HA -0.12 0.01 0.52 -0.75 4.63 4.28 1uquA1 ASP 195 HB2 -0.11 0.20 0.28 -0.04 2.71 3.04 1uquA1 ASP 195 HB3 -0.07 -0.07 -0.04 -0.04 2.70 2.49 1uquA1 CYS 196 H -0.19 0.70 -0.02 -0.55 8.50 8.43 1uquA1 CYS 196 HA 0.01 -0.02 0.64 -0.75 4.58 4.45 1uquA1 CYS 196 HB2 -0.23 0.13 0.11 -0.04 2.97 2.94 1uquA1 CYS 196 HB3 0.13 -0.08 -0.03 -0.04 2.97 2.95 1uquA1 LEU 197 H -0.45 0.63 -0.09 -0.55 8.37 7.91 1uquA1 LEU 197 HA -0.12 -0.02 0.39 -0.75 4.35 3.85 1uquA1 LEU 197 HB2 -0.78 0.04 0.04 -0.04 1.64 0.90 1uquA1 LEU 197 HB3 -0.41 0.08 0.08 -0.04 1.64 1.35 1uquA1 LEU 197 HG -0.28 -0.01 -0.19 -0.04 1.64 1.11 1uquA1 LEU 197 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1uquA1 LEU 197 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 1uquA1 SER 198 H -0.20 0.63 -0.10 -0.55 8.46 8.25 1uquA1 SER 198 HA -0.15 0.18 0.44 -0.75 4.49 4.21 1uquA1 SER 198 HB2 -0.11 0.08 0.19 -0.04 3.95 4.06 1uquA1 SER 198 HB3 -0.08 -0.07 0.02 -0.04 3.93 3.76 1uquA1 ASN 199 H -0.06 0.32 -0.44 -0.55 8.53 7.81 1uquA1 ASN 199 HA -0.02 0.04 0.55 -0.75 4.76 4.57 1uquA1 ASN 199 HB2 0.01 0.16 0.21 -0.04 2.88 3.21 1uquA1 ASN 199 HB3 0.05 -0.06 -0.00 -0.04 2.79 2.74 1uquA1 ASN 199 HD21 -0.02 -0.11 0.00 -0.04 7.03 6.86 1uquA1 ASN 199 HD22 -0.03 0.30 0.06 -0.04 7.74 8.02 1uquA1 LEU 200 H -0.01 0.35 -0.34 -0.55 8.37 7.82 1uquA1 LEU 200 HA 0.10 0.05 0.58 -0.75 4.35 4.32 1uquA1 LEU 200 HB2 0.19 0.07 0.07 -0.04 1.64 1.93 1uquA1 LEU 200 HB3 0.09 0.09 0.06 -0.04 1.64 1.84 1uquA1 LEU 200 HG 0.13 -0.07 -0.03 -0.04 1.64 1.63 1uquA1 LEU 200 HD13 0.37 -0.02 -0.05 -0.04 0.93 1.19 1uquA1 LEU 200 HD23 0.13 -0.02 0.04 -0.04 0.89 1.00 1uquA1 THR 201 H -0.15 0.61 0.12 -0.55 8.28 8.31 1uquA1 THR 201 HA -0.16 0.07 0.67 -0.75 4.39 4.21 1uquA1 THR 201 HB -0.39 0.01 -0.31 -0.04 4.32 3.59 1uquA1 THR 201 HG23 -1.37 0.04 -0.23 -0.04 1.22 -0.38 1uquA1 ARG 202 H -0.22 0.07 0.12 -0.55 8.46 7.89 1uquA1 ARG 202 HA -0.12 0.11 0.58 -0.75 4.34 4.15 1uquA1 ARG 202 HB2 -0.10 -0.02 0.16 -0.04 1.90 1.89 1uquA1 ARG 202 HB3 -0.12 -0.05 0.12 -0.04 1.80 1.71 1uquA1 ARG 202 HG2 -0.07 0.08 -0.07 -0.04 1.67 1.56 1uquA1 ARG 202 HG3 -0.06 0.02 0.04 -0.04 1.67 1.62 1uquA1 ARG 202 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1uquA1 ARG 202 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 1uquA1 VAL 203 H -0.12 0.20 0.24 -0.55 8.24 8.01 1uquA1 VAL 203 HA -0.10 0.34 1.12 -0.75 4.13 4.73 1uquA1 VAL 203 HB -0.06 0.09 0.05 -0.04 2.12 2.15 1uquA1 VAL 203 HG13 -0.19 -0.01 -0.21 -0.04 0.97 0.52 1uquA1 VAL 203 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.64 1uquA1 THR 204 H -0.04 0.61 0.30 -0.55 8.28 8.60 1uquA1 THR 204 HA -0.03 0.11 0.90 -0.75 4.39 4.62 1uquA1 THR 204 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 1uquA1 THR 204 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1uquA1 THR 205 H -0.02 0.19 0.15 -0.55 8.28 8.05 1uquA1 THR 205 HA -0.07 0.45 1.05 -0.75 4.39 5.07 1uquA1 THR 205 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 1uquA1 THR 205 HG23 -0.03 -0.03 -0.29 -0.04 1.22 0.84 1uquA1 ARG 206 H -0.18 0.80 0.29 -0.55 8.46 8.81 1uquA1 ARG 206 HA -0.06 0.12 0.90 -0.75 4.34 4.55 1uquA1 ARG 206 HB2 -0.10 0.07 0.02 -0.04 1.90 1.85 1uquA1 ARG 206 HB3 -0.08 0.01 -0.07 -0.04 1.80 1.62 1uquA1 ARG 206 HG2 -0.05 -0.02 0.13 -0.04 1.67 1.69 1uquA1 ARG 206 HG3 -0.05 0.02 -0.07 -0.04 1.67 1.52 1uquA1 ARG 206 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.11 1uquA1 ARG 206 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1uquA1 SER 207 H -0.05 0.18 0.11 -0.55 8.46 8.15 1uquA1 SER 207 HA -0.04 0.04 0.36 -0.75 4.49 4.09 1uquA1 SER 207 HB2 -0.07 0.12 -0.08 -0.04 3.95 3.87 1uquA1 SER 207 HB3 -0.05 0.03 0.22 -0.04 3.93 4.10 1uquA1 ALA 208 H -0.05 0.07 -0.38 -0.55 8.40 7.49 1uquA1 ALA 208 HA -0.00 -0.01 0.26 -0.75 4.34 3.84 1uquA1 ALA 208 HB3 -0.01 0.05 -0.10 -0.04 1.41 1.30 1uquA1 LYS 209 H -0.14 0.42 -0.33 -0.55 8.42 7.82 1uquA1 LYS 209 HA 0.03 0.11 0.79 -0.75 4.32 4.50 1uquA1 LYS 209 HB2 -0.06 0.08 0.17 -0.04 1.87 2.02 1uquA1 LYS 209 HB3 -0.02 0.16 0.28 -0.04 1.79 2.16 1uquA1 LYS 209 HG2 0.07 -0.03 -0.10 -0.04 1.46 1.37 1uquA1 LYS 209 HG3 0.02 -0.11 -0.35 -0.04 1.46 0.98 1uquA1 LYS 209 HD2 -0.03 0.02 0.04 -0.04 1.69 1.69 1uquA1 LYS 209 HD3 -0.02 0.04 0.11 -0.04 1.68 1.77 1uquA1 LYS 209 HE2 0.02 -0.08 -0.06 -0.04 2.99 2.83 1uquA1 LYS 209 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1uquA1 SER 210 H -0.42 0.23 0.07 -0.55 8.46 7.79 1uquA1 SER 210 HA -0.37 0.26 1.10 -0.75 4.49 4.73 1uquA1 SER 210 HB2 -0.16 0.01 0.02 -0.04 3.95 3.77 1uquA1 SER 210 HB3 -0.20 -0.00 0.19 -0.04 3.93 3.88 1uquA1 HIS 211 H -0.41 0.76 0.44 -0.55 8.41 8.66 1uquA1 HIS 211 HA -0.23 0.34 1.24 -0.75 4.63 5.23 1uquA1 HIS 211 HB2 -1.74 0.03 -0.14 -0.04 3.26 1.38 1uquA1 HIS 211 HB3 -0.40 -0.03 -0.06 -0.04 3.20 2.65 1uquA1 HIS 211 HD2 -0.25 0.08 -0.38 -0.04 6.97 6.38 1uquA1 HIS 211 HE1 -0.02 0.17 -0.16 -0.04 7.75 7.69 1uquA1 THR 212 H -0.06 0.48 0.36 -0.55 8.28 8.51 1uquA1 THR 212 HA 0.07 0.51 0.67 -0.75 4.39 4.88 1uquA1 THR 212 HB -0.01 -0.12 0.11 -0.04 4.32 4.27 1uquA1 THR 212 HG23 0.06 -0.03 -0.29 -0.04 1.22 0.92 1uquA1 ALA 213 H 0.34 0.75 0.22 -0.55 8.40 9.16 1uquA1 ALA 213 HA -0.11 0.18 0.52 -0.75 4.34 4.18 1uquA1 ALA 213 HB3 -0.11 0.02 -0.01 -0.04 1.41 1.26 1uquA1 TRP 214 H -0.29 0.22 0.11 -0.55 7.97 7.46 1uquA1 TRP 214 HA 0.04 0.01 0.33 -0.75 4.62 4.25 1uquA1 TRP 214 HB2 0.06 0.20 0.12 -0.04 3.23 3.56 1uquA1 TRP 214 HB3 0.04 -0.00 0.22 -0.04 3.23 3.45 1uquA1 TRP 214 HD1 0.02 -0.01 0.04 -0.04 7.22 7.23 1uquA1 TRP 214 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 1uquA1 TRP 214 HE3 0.06 0.15 -0.24 -0.04 7.59 7.52 1uquA1 TRP 214 HZ2 -0.01 0.01 -0.11 -0.04 7.44 7.29 1uquA1 TRP 214 HZ3 0.01 0.12 -0.21 -0.04 7.13 7.00 1uquA1 TRP 214 HH2 0.00 -0.05 -0.20 -0.04 7.19 6.90 1uquA1 GLY 215 H 0.11 0.03 -0.37 -0.55 8.43 7.66 1uquA1 GLY 215 HA2 0.09 -0.03 0.21 -0.51 4.01 3.77 1uquA1 GLY 215 HA3 0.12 0.09 0.47 -0.51 4.01 4.19 1uquA1 LYS 216 H 0.27 0.53 -0.48 -0.55 8.42 8.18 1uquA1 LYS 216 HA 0.17 0.09 0.76 -0.75 4.32 4.58 1uquA1 LYS 216 HB2 0.36 0.03 0.16 -0.04 1.87 2.38 1uquA1 LYS 216 HB3 0.26 0.25 0.01 -0.04 1.79 2.27 1uquA1 LYS 216 HG2 0.15 -0.02 -0.03 -0.04 1.46 1.51 1uquA1 LYS 216 HG3 0.23 0.02 -0.07 -0.04 1.46 1.60 1uquA1 LYS 216 HD2 0.27 -0.05 -0.04 -0.04 1.69 1.83 1uquA1 LYS 216 HD3 0.14 0.13 -0.20 -0.04 1.68 1.70 1uquA1 LYS 216 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 1uquA1 LYS 216 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.98 1uquA1 ALA 217 H 0.16 0.15 0.24 -0.55 8.40 8.40 1uquA1 ALA 217 HA 0.09 0.28 1.01 -0.75 4.34 4.96 1uquA1 ALA 217 HB3 0.05 -0.03 0.12 -0.04 1.41 1.51 1uquA1 PHE 218 H -0.16 0.54 0.40 -0.55 8.34 8.57 1uquA1 PHE 218 HA 0.11 0.23 0.68 -0.75 4.62 4.89 1uquA1 PHE 218 HB2 0.19 -0.05 -0.12 -0.04 3.15 3.13 1uquA1 PHE 218 HB3 0.18 0.34 -0.15 -0.04 3.06 3.39 1uquA1 PHE 218 HD2 0.24 0.12 -0.39 -0.04 7.28 7.21 1uquA1 PHE 218 HE2 0.20 -0.08 -0.21 -0.04 7.38 7.24 1uquA1 PHE 218 HZ 0.00 -0.07 -0.20 -0.04 7.32 7.01 1uquA1 ARG 219 H 0.24 0.57 0.32 -0.55 8.46 9.04 1uquA1 ARG 219 HA 0.00 0.20 1.22 -0.75 4.34 5.00 1uquA1 ARG 219 HB2 0.05 -0.02 0.19 -0.04 1.90 2.08 1uquA1 ARG 219 HB3 0.02 0.08 0.18 -0.04 1.80 2.03 1uquA1 ARG 219 HG2 -0.08 -0.05 0.12 -0.04 1.67 1.61 1uquA1 ARG 219 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1uquA1 ARG 219 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1uquA1 ARG 219 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1uquA1 THR 220 H 0.20 0.62 0.38 -0.55 8.28 8.93 1uquA1 THR 220 HA 0.31 0.28 1.06 -0.75 4.39 5.28 1uquA1 THR 220 HB 0.42 -0.08 0.12 -0.04 4.32 4.73 1uquA1 THR 220 HG23 0.52 -0.01 -0.15 -0.04 1.22 1.55 1uquA1 GLU 221 H 0.30 0.54 0.40 -0.55 8.60 9.28 1uquA1 GLU 221 HA 0.01 0.05 0.47 -0.75 4.29 4.07 1uquA1 GLU 221 HB2 -0.04 0.22 -0.14 -0.04 2.09 2.08 1uquA1 GLU 221 HB3 0.01 -0.04 -0.16 -0.04 1.99 1.76 1uquA1 GLU 221 HG2 -0.50 0.03 -0.07 -0.04 2.34 1.76 1uquA1 GLU 221 HG3 -1.01 0.06 -0.12 -0.04 2.34 1.23 1uquA1 VAL 222 H -0.15 0.24 0.14 -0.55 8.24 7.92 1uquA1 VAL 222 HA 0.23 0.15 0.86 -0.75 4.13 4.62 1uquA1 VAL 222 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1uquA1 VAL 222 HG13 0.15 -0.02 -0.36 -0.04 0.97 0.70 1uquA1 VAL 222 HG23 0.10 -0.02 -0.28 -0.04 0.95 0.70 1uquA1 TYR 223 H 0.60 0.60 0.13 -0.55 8.29 9.07 1uquA1 TYR 223 HA 0.26 0.21 0.68 -0.75 4.56 4.95 1uquA1 TYR 223 HB2 0.34 -0.09 0.08 -0.04 3.06 3.35 1uquA1 TYR 223 HB3 -0.07 0.04 -0.02 -0.04 2.98 2.89 1uquA1 TYR 223 HD2 0.14 -0.03 -0.11 -0.04 7.15 7.11 1uquA1 TYR 223 HE2 -0.11 0.05 -0.35 -0.04 6.85 6.40 1uquA1 PRO 224 HA 0.35 -0.02 0.51 -0.51 4.44 4.77 1uquA1 PRO 224 HB2 0.18 0.04 0.05 -0.04 2.28 2.51 1uquA1 PRO 224 HB3 0.18 0.04 0.11 -0.04 2.02 2.31 1uquA1 PRO 224 HG2 0.17 0.04 0.05 -0.04 2.03 2.25 1uquA1 PRO 224 HG3 0.18 0.02 0.04 -0.04 2.03 2.24 1uquA1 PRO 224 HD2 0.32 0.11 0.07 -0.04 3.68 4.14 1uquA1 PRO 224 HD3 0.23 0.17 -0.11 -0.04 3.65 3.90 1uquA1 ILE 225 H 0.13 0.00 0.19 -0.55 8.25 8.02 1uquA1 ILE 225 HA -1.27 0.07 0.22 -0.75 4.18 2.45 1uquA1 ILE 225 HB -0.54 0.05 0.10 -0.04 1.89 1.45 1uquA1 ILE 225 HG12 -0.70 0.10 -0.01 -0.04 1.49 0.83 1uquA1 ILE 225 HG13 -2.54 0.06 0.03 -0.04 1.21 -1.29 1uquA1 ILE 225 HG23 -0.06 -0.04 -0.09 -0.04 0.93 0.70 1uquA1 ILE 225 HD13 -0.56 -0.04 -0.04 -0.04 0.88 0.21 1uquA1 GLY 226 H -0.39 0.07 0.08 -0.55 8.43 7.64 1uquA1 GLY 226 HA2 -0.03 0.18 0.84 -0.51 4.01 4.49 1uquA1 GLY 226 HA3 0.01 0.24 0.23 -0.51 4.01 3.97 1uquA1 ILE 227 H 0.03 0.39 0.25 -0.55 8.25 8.37 1uquA1 ILE 227 HA 0.01 0.09 0.62 -0.75 4.18 4.14 1uquA1 ILE 227 HB 0.02 0.02 -0.07 -0.04 1.89 1.83 1uquA1 ILE 227 HG12 0.05 0.08 -0.20 -0.04 1.49 1.39 1uquA1 ILE 227 HG13 0.04 -0.06 -0.02 -0.04 1.21 1.13 1uquA1 ILE 227 HG23 0.03 0.05 -0.28 -0.04 0.93 0.68 1uquA1 ILE 227 HD13 0.03 0.02 -0.21 -0.04 0.88 0.67 1uquA1 GLU 228 H 0.04 0.19 0.09 -0.55 8.60 8.37 1uquA1 GLU 228 HA 0.05 0.18 0.89 -0.75 4.29 4.65 1uquA1 GLU 228 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 1uquA1 GLU 228 HB3 0.04 -0.07 0.24 -0.04 1.99 2.15 1uquA1 GLU 228 HG2 0.04 -0.04 0.06 -0.04 2.34 2.37 1uquA1 GLU 228 HG3 0.06 0.02 0.05 -0.04 2.34 2.42 1uquA1 PRO 229 HA 0.03 0.09 0.22 -0.51 4.44 4.27 1uquA1 PRO 229 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1uquA1 PRO 229 HB3 0.02 0.14 0.03 -0.04 2.02 2.17 1uquA1 PRO 229 HG2 0.02 0.12 0.12 -0.04 2.03 2.25 1uquA1 PRO 229 HG3 0.03 0.12 -0.07 -0.04 2.03 2.07 1uquA1 PRO 229 HD2 0.04 0.06 0.24 -0.04 3.68 3.97 1uquA1 PRO 229 HD3 0.04 0.34 0.23 -0.04 3.65 4.22 1uquA1 LYS 230 H 0.03 0.00 -0.13 -0.55 8.42 7.76 1uquA1 LYS 230 HA 0.02 0.18 0.43 -0.75 4.32 4.19 1uquA1 LYS 230 HB2 0.02 0.06 -0.04 -0.04 1.87 1.86 1uquA1 LYS 230 HB3 0.02 0.08 0.06 -0.04 1.79 1.92 1uquA1 LYS 230 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 1uquA1 LYS 230 HG3 0.03 0.08 0.02 -0.04 1.46 1.55 1uquA1 LYS 230 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1uquA1 LYS 230 HD3 0.04 0.03 0.07 -0.04 1.68 1.78 1uquA1 LYS 230 HE2 0.02 0.04 0.02 -0.04 2.99 3.04 1uquA1 LYS 230 HE3 0.03 0.04 0.09 -0.04 2.99 3.11 1uquA1 GLU 231 H 0.03 0.03 -0.18 -0.55 8.60 7.94 1uquA1 GLU 231 HA 0.02 0.12 0.57 -0.75 4.29 4.25 1uquA1 GLU 231 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 1uquA1 GLU 231 HB3 0.03 0.03 0.07 -0.04 1.99 2.09 1uquA1 GLU 231 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.32 1uquA1 GLU 231 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.21 1uquA1 ILE 232 H 0.03 0.52 -0.06 -0.55 8.25 8.19 1uquA1 ILE 232 HA 0.03 -0.02 0.43 -0.75 4.18 3.87 1uquA1 ILE 232 HB 0.03 0.11 -0.02 -0.04 1.89 1.98 1uquA1 ILE 232 HG12 0.04 0.15 0.05 -0.04 1.49 1.69 1uquA1 ILE 232 HG13 0.06 -0.07 -0.08 -0.04 1.21 1.07 1uquA1 ILE 232 HG23 0.06 0.03 -0.22 -0.04 0.93 0.76 1uquA1 ILE 232 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1uquA1 ALA 233 H 0.02 0.43 -0.21 -0.55 8.40 8.08 1uquA1 ALA 233 HA -0.01 0.20 0.35 -0.75 4.34 4.13 1uquA1 ALA 233 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1uquA1 LYS 234 H 0.01 0.30 -0.31 -0.55 8.42 7.86 1uquA1 LYS 234 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1uquA1 LYS 234 HB2 0.01 0.13 0.25 -0.04 1.87 2.23 1uquA1 LYS 234 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1uquA1 LYS 234 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1uquA1 LYS 234 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1uquA1 LYS 234 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1uquA1 LYS 234 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 1uquA1 LYS 234 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1uquA1 LYS 234 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 1uquA1 GLN 235 H 0.01 0.56 -0.01 -0.55 8.47 8.48 1uquA1 GLN 235 HA 0.00 -0.03 0.41 -0.75 4.36 3.98 1uquA1 GLN 235 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 1uquA1 GLN 235 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 1uquA1 GLN 235 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1uquA1 GLN 235 HG3 0.01 0.09 0.10 -0.04 2.39 2.55 1uquA1 GLN 235 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1uquA1 GLN 235 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 1uquA1 ALA 236 H -0.01 0.57 -0.31 -0.55 8.40 8.11 1uquA1 ALA 236 HA -0.06 -0.11 -0.05 -0.75 4.34 3.37 1uquA1 ALA 236 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 1uquA1 ALA 237 H -0.02 0.37 -0.26 -0.55 8.40 7.94 1uquA1 ALA 237 HA -0.02 0.10 0.62 -0.75 4.34 4.28 1uquA1 ALA 237 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1uquA1 GLY 238 H 0.01 0.31 -0.32 -0.55 8.43 7.87 1uquA1 GLY 238 HA2 0.02 -0.03 0.47 -0.51 4.01 3.96 1uquA1 GLY 238 HA3 0.01 -0.03 0.27 -0.51 4.01 3.76 1uquA1 PRO 239 HA 0.03 0.04 0.39 -0.51 4.44 4.39 1uquA1 PRO 239 HB2 -0.00 0.08 -0.06 -0.04 2.28 2.26 1uquA1 PRO 239 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 1uquA1 PRO 239 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 1uquA1 PRO 239 HG3 0.00 -0.02 0.06 -0.04 2.03 2.04 1uquA1 PRO 239 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 1uquA1 PRO 239 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1uquA1 LEU 240 H 0.01 0.07 0.12 -0.55 8.37 8.02 1uquA1 LEU 240 HA 0.02 0.12 0.51 -0.75 4.35 4.25 1uquA1 LEU 240 HB2 -0.04 -0.07 0.00 -0.04 1.64 1.49 1uquA1 LEU 240 HB3 -0.01 -0.10 -0.07 -0.04 1.64 1.42 1uquA1 LEU 240 HG 0.11 0.13 -0.02 -0.04 1.64 1.82 1uquA1 LEU 240 HD13 -0.14 0.02 -0.13 -0.04 0.93 0.64 1uquA1 LEU 240 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1uquA1 PRO 241 HA -0.01 0.17 0.54 -0.51 4.44 4.62 1uquA1 PRO 241 HB2 -0.02 -0.13 0.02 -0.04 2.28 2.11 1uquA1 PRO 241 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1uquA1 PRO 241 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.00 1uquA1 PRO 241 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 1uquA1 PRO 241 HD2 0.00 0.12 0.22 -0.04 3.68 3.99 1uquA1 PRO 241 HD3 -0.01 0.20 0.12 -0.04 3.65 3.93 1uquA1 PRO 242 HA -0.02 0.12 0.40 -0.51 4.44 4.43 1uquA1 PRO 242 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1uquA1 PRO 242 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 1uquA1 PRO 242 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1uquA1 PRO 242 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1uquA1 PRO 242 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1uquA1 PRO 242 HD3 -0.01 0.24 0.22 -0.04 3.65 4.05 1uquA1 LYS 243 H -0.02 0.12 -0.23 -0.55 8.42 7.74 1uquA1 LYS 243 HA -0.01 0.11 0.36 -0.75 4.32 4.02 1uquA1 LYS 243 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 1uquA1 LYS 243 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.80 1uquA1 LYS 243 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 1uquA1 LYS 243 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1uquA1 LYS 243 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1uquA1 LYS 243 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1uquA1 LYS 243 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1uquA1 LYS 243 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1uquA1 LEU 244 H -0.01 0.25 -0.34 -0.55 8.37 7.72 1uquA1 LEU 244 HA -0.00 0.10 0.55 -0.75 4.35 4.25 1uquA1 LEU 244 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 1uquA1 LEU 244 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.64 1uquA1 LEU 244 HG 0.03 0.06 -0.02 -0.04 1.64 1.67 1uquA1 LEU 244 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1uquA1 LEU 244 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.86 1uquA1 ALA 245 H -0.03 0.50 -0.15 -0.55 8.40 8.17 1uquA1 ALA 245 HA -0.10 0.08 0.49 -0.75 4.34 4.05 1uquA1 ALA 245 HB3 -0.05 0.04 0.01 -0.04 1.41 1.38 1uquA1 GLN 246 H -0.03 0.51 -0.17 -0.55 8.47 8.23 1uquA1 GLN 246 HA -0.03 0.02 0.41 -0.75 4.36 4.01 1uquA1 GLN 246 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 1uquA1 GLN 246 HB3 -0.01 0.15 0.10 -0.04 2.02 2.22 1uquA1 GLN 246 HG2 -0.01 0.01 -0.17 -0.04 2.40 2.20 1uquA1 GLN 246 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.33 1uquA1 GLN 246 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1uquA1 GLN 246 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1uquA1 LEU 247 H -0.02 0.28 -0.29 -0.55 8.37 7.79 1uquA1 LEU 247 HA -0.01 0.01 0.36 -0.75 4.35 3.96 1uquA1 LEU 247 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1uquA1 LEU 247 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 1uquA1 LEU 247 HG -0.02 0.07 -0.31 -0.04 1.64 1.35 1uquA1 LEU 247 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1uquA1 LEU 247 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1uquA1 LYS 248 H -0.06 0.58 -0.08 -0.55 8.42 8.31 1uquA1 LYS 248 HA -0.06 0.06 0.44 -0.75 4.32 4.00 1uquA1 LYS 248 HB2 -0.17 0.03 0.14 -0.04 1.87 1.82 1uquA1 LYS 248 HB3 -0.18 0.07 0.14 -0.04 1.79 1.77 1uquA1 LYS 248 HG2 -0.18 0.03 -0.01 -0.04 1.46 1.26 1uquA1 LYS 248 HG3 -0.41 0.01 0.03 -0.04 1.46 1.05 1uquA1 LYS 248 HD2 -0.70 -0.04 -0.00 -0.04 1.69 0.90 1uquA1 LYS 248 HD3 -0.28 -0.02 -0.09 -0.04 1.68 1.25 1uquA1 LYS 248 HE2 -0.21 0.04 -0.03 -0.04 2.99 2.75 1uquA1 LYS 248 HE3 -1.00 0.05 -0.02 -0.04 2.99 1.98 1uquA1 ALA 249 H -0.07 0.40 -0.26 -0.55 8.40 7.92 1uquA1 ALA 249 HA -0.05 0.03 0.37 -0.75 4.34 3.94 1uquA1 ALA 249 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1uquA1 GLU 250 H -0.02 0.35 -0.20 -0.55 8.60 8.18 1uquA1 GLU 250 HA 0.00 -0.00 0.46 -0.75 4.29 4.00 1uquA1 GLU 250 HB2 0.01 0.10 0.12 -0.04 2.09 2.27 1uquA1 GLU 250 HB3 0.02 -0.05 0.08 -0.04 1.99 1.99 1uquA1 GLU 250 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 1uquA1 GLU 250 HG3 -0.00 0.12 0.04 -0.04 2.34 2.45 1uquA1 LEU 251 H -0.01 0.44 -0.49 -0.55 8.37 7.76 1uquA1 LEU 251 HA 0.02 0.12 0.78 -0.75 4.35 4.52 1uquA1 LEU 251 HB2 -0.00 0.13 0.11 -0.04 1.64 1.84 1uquA1 LEU 251 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1uquA1 LEU 251 HG -0.00 0.20 -0.08 -0.04 1.64 1.71 1uquA1 LEU 251 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1uquA1 LEU 251 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1uquA1 LYS 252 H 0.00 0.27 -0.33 -0.55 8.42 7.81 1uquA1 LYS 252 HA 0.00 0.07 0.32 -0.75 4.32 3.97 1uquA1 LYS 252 HB2 -0.00 0.18 0.16 -0.04 1.87 2.17 1uquA1 LYS 252 HB3 0.01 -0.07 0.04 -0.04 1.79 1.72 1uquA1 LYS 252 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 1uquA1 LYS 252 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1uquA1 LYS 252 HD2 0.01 0.05 -0.25 -0.04 1.69 1.46 1uquA1 LYS 252 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1uquA1 LYS 252 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1uquA1 LYS 252 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1uquA1 ASN 253 H 0.02 0.08 -0.26 -0.55 8.53 7.82 1uquA1 ASN 253 HA 0.02 0.22 0.93 -0.75 4.76 5.17 1uquA1 ASN 253 HB2 0.01 -0.03 0.09 -0.04 2.88 2.92 1uquA1 ASN 253 HB3 0.01 0.01 0.21 -0.04 2.79 2.98 1uquA1 ASN 253 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1uquA1 ASN 253 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1uquA1 VAL 254 H 0.03 0.76 -0.26 -0.55 8.24 8.22 1uquA1 VAL 254 HA 0.07 0.32 0.88 -0.75 4.13 4.64 1uquA1 VAL 254 HB 0.05 0.01 0.06 -0.04 2.12 2.20 1uquA1 VAL 254 HG13 0.12 -0.03 -0.39 -0.04 0.97 0.63 1uquA1 VAL 254 HG23 0.08 -0.03 -0.18 -0.04 0.95 0.79 1uquA1 GLN 255 H 0.08 0.65 0.33 -0.55 8.47 8.99 1uquA1 GLN 255 HA 0.05 0.13 0.92 -0.75 4.36 4.71 1uquA1 GLN 255 HB2 0.05 -0.01 0.21 -0.04 2.15 2.36 1uquA1 GLN 255 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1uquA1 GLN 255 HG2 0.04 0.03 0.04 -0.04 2.40 2.47 1uquA1 GLN 255 HG3 0.05 0.03 0.01 -0.04 2.39 2.44 1uquA1 GLN 255 HE21 0.02 0.60 0.23 -0.04 6.97 7.78 1uquA1 GLN 255 HE22 0.03 -0.07 0.08 -0.04 7.69 7.68 1uquA1 ASN 256 H 0.06 0.16 0.29 -0.55 8.53 8.50 1uquA1 ASN 256 HA 0.07 0.21 1.00 -0.75 4.76 5.29 1uquA1 ASN 256 HB2 0.07 0.01 0.25 -0.04 2.88 3.17 1uquA1 ASN 256 HB3 0.10 -0.04 -0.03 -0.04 2.79 2.78 1uquA1 ASN 256 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1uquA1 ASN 256 HD22 0.05 0.13 0.06 -0.04 7.74 7.93 1uquA1 ILE 257 H 0.09 0.88 0.49 -0.55 8.25 9.16 1uquA1 ILE 257 HA 0.05 0.17 0.94 -0.75 4.18 4.59 1uquA1 ILE 257 HB -0.01 0.00 0.30 -0.04 1.89 2.14 1uquA1 ILE 257 HG12 -0.05 0.00 -0.04 -0.04 1.49 1.36 1uquA1 ILE 257 HG13 0.01 0.04 -0.19 -0.04 1.21 1.03 1uquA1 ILE 257 HG23 -0.18 -0.03 -0.17 -0.04 0.93 0.50 1uquA1 ILE 257 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1uquA1 PHE 258 H 0.14 0.67 0.35 -0.55 8.34 8.94 1uquA1 PHE 258 HA 0.08 0.24 1.18 -0.75 4.62 5.37 1uquA1 PHE 258 HB2 0.09 0.01 -0.24 -0.04 3.15 2.97 1uquA1 PHE 258 HB3 0.15 0.04 0.04 -0.04 3.06 3.25 1uquA1 PHE 258 HD2 0.20 -0.02 -0.16 -0.04 7.28 7.26 1uquA1 PHE 258 HE2 -0.05 -0.08 -0.15 -0.04 7.38 7.06 1uquA1 PHE 258 HZ -0.30 -0.10 -0.10 -0.04 7.32 6.77 1uquA1 SER 259 H -0.66 0.69 0.46 -0.55 8.46 8.40 1uquA1 SER 259 HA -0.09 0.12 0.84 -0.75 4.49 4.60 1uquA1 SER 259 HB2 0.03 -0.08 0.09 -0.04 3.95 3.94 1uquA1 SER 259 HB3 0.00 -0.04 0.12 -0.04 3.93 3.98 1uquA1 VAL 260 H 0.01 0.25 0.20 -0.55 8.24 8.14 1uquA1 VAL 260 HA -0.13 0.37 0.78 -0.75 4.13 4.39 1uquA1 VAL 260 HB -0.10 0.08 0.04 -0.04 2.12 2.11 1uquA1 VAL 260 HG13 0.39 -0.02 -0.04 -0.04 0.97 1.26 1uquA1 VAL 260 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1uquA1 GLU 261 H 0.00 0.70 0.32 -0.55 8.60 9.08 1uquA1 GLU 261 HA 0.07 -0.05 0.25 -0.75 4.29 3.81 1uquA1 GLU 261 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 1uquA1 GLU 261 HB3 0.07 0.04 0.29 -0.04 1.99 2.35 1uquA1 GLU 261 HG2 0.03 0.03 -0.12 -0.04 2.34 2.25 1uquA1 GLU 261 HG3 0.05 -0.02 -0.05 -0.04 2.34 2.28 1uquA1 ARG 262 H 0.06 0.02 0.13 -0.55 8.46 8.12 1uquA1 ARG 262 HA 0.04 0.18 0.55 -0.75 4.34 4.35 1uquA1 ARG 262 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 1uquA1 ARG 262 HB3 -0.04 0.04 -0.12 -0.04 1.80 1.65 1uquA1 ARG 262 HG2 0.01 0.09 -0.00 -0.04 1.67 1.72 1uquA1 ARG 262 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 1uquA1 ARG 262 HD2 -0.12 -0.00 -0.03 -0.04 3.22 3.03 1uquA1 ARG 262 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 1uquA1 LEU 263 H 0.03 0.68 0.07 -0.55 8.37 8.61 1uquA1 LEU 263 HA 0.04 0.08 0.47 -0.75 4.35 4.18 1uquA1 LEU 263 HB2 0.06 0.22 -0.22 -0.04 1.64 1.66 1uquA1 LEU 263 HB3 0.06 -0.13 0.16 -0.04 1.64 1.69 1uquA1 LEU 263 HG 0.07 0.02 -0.08 -0.04 1.64 1.61 1uquA1 LEU 263 HD13 0.13 0.04 -0.03 -0.04 0.93 1.04 1uquA1 LEU 263 HD23 0.02 -0.00 -0.28 -0.04 0.89 0.59 1uquA1 ASP 264 H 0.03 0.42 0.22 -0.55 8.40 8.53 1uquA1 ASP 264 HA 0.02 0.21 0.85 -0.75 4.63 4.96 1uquA1 ASP 264 HB2 0.02 0.04 -0.20 -0.04 2.71 2.53 1uquA1 ASP 264 HB3 0.04 -0.07 0.02 -0.04 2.70 2.65 1uquA1 TYR 265 H -0.57 0.24 0.13 -0.55 8.29 7.54 1uquA1 TYR 265 HA -0.05 0.05 0.52 -0.75 4.56 4.33 1uquA1 TYR 265 HB2 -0.06 0.06 0.10 -0.04 3.06 3.12 1uquA1 TYR 265 HB3 -0.14 0.04 0.12 -0.04 2.98 2.97 1uquA1 TYR 265 HD2 -0.23 0.07 -0.20 -0.04 7.15 6.75 1uquA1 TYR 265 HE2 -0.25 0.02 -0.10 -0.04 6.85 6.47 1uquA1 SER 266 H -0.13 0.04 -0.28 -0.55 8.46 7.55 1uquA1 SER 266 HA 0.13 0.20 0.61 -0.75 4.49 4.68 1uquA1 SER 266 HB2 0.02 0.25 0.17 -0.04 3.95 4.35 1uquA1 SER 266 HB3 -0.16 -0.02 0.08 -0.04 3.93 3.79 1uquA1 LYS 267 H 0.05 0.38 -0.31 -0.55 8.42 7.98 1uquA1 LYS 267 HA 0.07 0.07 0.44 -0.75 4.32 4.14 1uquA1 LYS 267 HB2 0.03 0.08 0.06 -0.04 1.87 2.00 1uquA1 LYS 267 HB3 0.05 0.02 0.06 -0.04 1.79 1.87 1uquA1 LYS 267 HG2 0.08 -0.14 0.03 -0.04 1.46 1.40 1uquA1 LYS 267 HG3 0.06 0.21 0.09 -0.04 1.46 1.79 1uquA1 LYS 267 HD2 0.09 0.03 0.04 -0.04 1.69 1.81 1uquA1 LYS 267 HD3 0.11 0.03 -0.09 -0.04 1.68 1.70 1uquA1 LYS 267 HE2 0.22 -0.02 -0.00 -0.04 2.99 3.15 1uquA1 LYS 267 HE3 0.13 0.01 0.06 -0.04 2.99 3.15 1uquA1 GLY 268 H 0.03 0.22 -0.26 -0.55 8.43 7.87 1uquA1 GLY 268 HA2 -0.02 0.02 0.28 -0.51 4.01 3.79 1uquA1 GLY 268 HA3 -0.03 0.18 0.25 -0.51 4.01 3.91 1uquA1 LEU 269 H -0.04 0.08 -0.11 -0.55 8.37 7.74 1uquA1 LEU 269 HA -0.03 0.15 0.24 -0.75 4.35 3.96 1uquA1 LEU 269 HB2 -0.12 -0.03 0.02 -0.04 1.64 1.46 1uquA1 LEU 269 HB3 -0.36 0.04 -0.11 -0.04 1.64 1.17 1uquA1 LEU 269 HG -0.04 0.05 -0.12 -0.04 1.64 1.49 1uquA1 LEU 269 HD13 0.03 0.00 -0.22 -0.04 0.93 0.70 1uquA1 LEU 269 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1uquA1 PRO 270 HA -0.22 0.11 0.45 -0.51 4.44 4.27 1uquA1 PRO 270 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 1uquA1 PRO 270 HB3 -0.06 0.10 -0.02 -0.04 2.02 2.00 1uquA1 PRO 270 HG2 -0.07 0.07 0.02 -0.04 2.03 2.01 1uquA1 PRO 270 HG3 -0.16 0.08 -0.03 -0.04 2.03 1.88 1uquA1 PRO 270 HD2 -0.07 0.02 -0.00 -0.04 3.68 3.59 1uquA1 PRO 270 HD3 -0.14 0.09 0.09 -0.04 3.65 3.64 1uquA1 GLU 271 H -0.03 0.10 -0.31 -0.55 8.60 7.81 1uquA1 GLU 271 HA 0.03 0.04 0.39 -0.75 4.29 4.00 1uquA1 GLU 271 HB2 -0.05 0.11 0.05 -0.04 2.09 2.15 1uquA1 GLU 271 HB3 -0.05 0.15 0.02 -0.04 1.99 2.07 1uquA1 GLU 271 HG2 -0.08 0.05 -0.03 -0.04 2.34 2.24 1uquA1 GLU 271 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 1uquA1 ARG 272 H 0.04 0.37 -0.36 -0.55 8.46 7.95 1uquA1 ARG 272 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1uquA1 ARG 272 HB2 0.07 0.24 0.14 -0.04 1.90 2.32 1uquA1 ARG 272 HB3 0.29 0.08 0.05 -0.04 1.80 2.18 1uquA1 ARG 272 HG2 0.10 0.01 -0.14 -0.04 1.67 1.61 1uquA1 ARG 272 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.52 1uquA1 ARG 272 HD2 -0.00 -0.10 -0.12 -0.04 3.22 2.95 1uquA1 ARG 272 HD3 0.03 0.19 -0.10 -0.04 3.22 3.30 1uquA1 PHE 273 H 0.38 0.56 -0.02 -0.55 8.34 8.70 1uquA1 PHE 273 HA 0.23 0.04 0.43 -0.75 4.62 4.57 1uquA1 PHE 273 HB2 0.05 0.08 0.17 -0.04 3.15 3.41 1uquA1 PHE 273 HB3 0.08 -0.01 -0.07 -0.04 3.06 3.02 1uquA1 PHE 273 HD2 0.09 -0.06 -0.15 -0.04 7.28 7.12 1uquA1 PHE 273 HE2 -0.13 0.01 -0.08 -0.04 7.38 7.14 1uquA1 PHE 273 HZ -0.13 -0.01 -0.11 -0.04 7.32 7.03 1uquA1 LEU 274 H 0.18 0.54 -0.28 -0.55 8.37 8.26 1uquA1 LEU 274 HA 0.12 0.02 0.39 -0.75 4.35 4.13 1uquA1 LEU 274 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 1uquA1 LEU 274 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.58 1uquA1 LEU 274 HG 0.07 -0.02 -0.01 -0.04 1.64 1.64 1uquA1 LEU 274 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.95 1uquA1 LEU 274 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 1uquA1 ALA 275 H 0.09 0.48 -0.17 -0.55 8.40 8.25 1uquA1 ALA 275 HA 0.04 0.01 0.59 -0.75 4.34 4.22 1uquA1 ALA 275 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 1uquA1 TYR 276 H 0.14 0.52 -0.18 -0.55 8.29 8.22 1uquA1 TYR 276 HA -0.11 0.04 0.46 -0.75 4.56 4.21 1uquA1 TYR 276 HB2 -0.26 0.01 0.04 -0.04 3.06 2.81 1uquA1 TYR 276 HB3 -0.04 0.09 0.10 -0.04 2.98 3.09 1uquA1 TYR 276 HD2 -0.09 -0.02 -0.09 -0.04 7.15 6.90 1uquA1 TYR 276 HE2 -0.03 -0.01 -0.27 -0.04 6.85 6.50 1uquA1 GLU 277 H 0.06 0.60 -0.14 -0.55 8.60 8.56 1uquA1 GLU 277 HA -0.34 0.05 0.44 -0.75 4.29 3.68 1uquA1 GLU 277 HB2 0.05 -0.00 0.08 -0.04 2.09 2.18 1uquA1 GLU 277 HB3 0.05 0.14 0.17 -0.04 1.99 2.30 1uquA1 GLU 277 HG2 0.05 -0.01 -0.31 -0.04 2.34 2.04 1uquA1 GLU 277 HG3 0.07 0.01 -0.00 -0.04 2.34 2.38 1uquA1 ALA 278 H 0.01 0.51 -0.23 -0.55 8.40 8.15 1uquA1 ALA 278 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1uquA1 ALA 278 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1uquA1 LEU 279 H -0.03 0.45 -0.31 -0.55 8.37 7.93 1uquA1 LEU 279 HA 0.24 -0.00 0.43 -0.75 4.35 4.27 1uquA1 LEU 279 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 1uquA1 LEU 279 HB3 -0.10 0.16 0.15 -0.04 1.64 1.80 1uquA1 LEU 279 HG 0.07 0.04 -0.29 -0.04 1.64 1.41 1uquA1 LEU 279 HD13 -0.30 0.01 -0.03 -0.04 0.93 0.56 1uquA1 LEU 279 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1uquA1 LEU 280 H -0.27 0.52 -0.16 -0.55 8.37 7.92 1uquA1 LEU 280 HA 0.12 0.04 0.28 -0.75 4.35 4.04 1uquA1 LEU 280 HB2 -0.67 0.09 0.17 -0.04 1.64 1.18 1uquA1 LEU 280 HB3 -0.83 -0.00 -0.07 -0.04 1.64 0.70 1uquA1 LEU 280 HG -0.12 -0.00 -0.01 -0.04 1.64 1.46 1uquA1 LEU 280 HD13 -0.25 0.01 -0.10 -0.04 0.93 0.56 1uquA1 LEU 280 HD23 -0.59 -0.02 -0.09 -0.04 0.89 0.15 1uquA1 GLU 281 H -0.10 0.50 -0.20 -0.55 8.60 8.25 1uquA1 GLU 281 HA 0.21 0.06 0.44 -0.75 4.29 4.24 1uquA1 GLU 281 HB2 0.12 0.02 0.04 -0.04 2.09 2.23 1uquA1 GLU 281 HB3 0.06 0.00 0.08 -0.04 1.99 2.09 1uquA1 GLU 281 HG2 0.11 -0.08 -0.04 -0.04 2.34 2.28 1uquA1 GLU 281 HG3 0.07 -0.01 -0.18 -0.04 2.34 2.18 1uquA1 LYS 282 H 0.08 0.47 -0.17 -0.55 8.42 8.24 1uquA1 LYS 282 HA -0.11 0.13 0.65 -0.75 4.32 4.24 1uquA1 LYS 282 HB2 -0.06 0.13 0.06 -0.04 1.87 1.95 1uquA1 LYS 282 HB3 -0.35 -0.07 0.09 -0.04 1.79 1.42 1uquA1 LYS 282 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 1uquA1 LYS 282 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1uquA1 LYS 282 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1uquA1 LYS 282 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1uquA1 LYS 282 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1uquA1 LYS 282 HE3 0.03 -0.09 -0.02 -0.04 2.99 2.87 1uquA1 TYR 283 H 0.19 0.51 -0.20 -0.55 8.29 8.24 1uquA1 TYR 283 HA -0.06 0.12 0.73 -0.75 4.56 4.59 1uquA1 TYR 283 HB2 0.17 0.12 0.19 -0.04 3.06 3.50 1uquA1 TYR 283 HB3 -0.01 -0.08 0.12 -0.04 2.98 2.97 1uquA1 TYR 283 HD2 0.03 0.07 0.01 -0.04 7.15 7.22 1uquA1 TYR 283 HE2 0.02 -0.05 -0.11 -0.04 6.85 6.67 1uquA1 PRO 284 HA -0.66 0.18 0.32 -0.51 4.44 3.77 1uquA1 PRO 284 HB2 -0.34 -0.01 -0.00 -0.04 2.28 1.88 1uquA1 PRO 284 HB3 -0.34 0.12 0.10 -0.04 2.02 1.86 1uquA1 PRO 284 HG2 -0.14 -0.03 -0.01 -0.04 2.03 1.81 1uquA1 PRO 284 HG3 -0.12 0.05 0.01 -0.04 2.03 1.93 1uquA1 PRO 284 HD2 -0.12 0.12 -0.08 -0.04 3.68 3.56 1uquA1 PRO 284 HD3 -0.10 0.23 -0.30 -0.04 3.65 3.44 1uquA1 GLN 285 H -0.16 0.00 -0.46 -0.55 8.47 7.30 1uquA1 GLN 285 HA -0.14 0.08 0.43 -0.75 4.36 3.98 1uquA1 GLN 285 HB2 -0.24 0.06 -0.07 -0.04 2.15 1.86 1uquA1 GLN 285 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.91 1uquA1 GLN 285 HG2 -0.11 0.00 -0.01 -0.04 2.40 2.23 1uquA1 GLN 285 HG3 -0.15 0.00 -0.14 -0.04 2.39 2.07 1uquA1 GLN 285 HE21 0.13 0.01 -0.01 -0.04 6.97 7.06 1uquA1 GLN 285 HE22 -0.03 0.02 0.03 -0.04 7.69 7.67 1uquA1 HIS 286 H -0.05 0.39 -0.36 -0.55 8.41 7.85 1uquA1 HIS 286 HA 0.01 0.17 0.68 -0.75 4.63 4.74 1uquA1 HIS 286 HB2 0.13 0.11 -0.02 -0.04 3.26 3.44 1uquA1 HIS 286 HB3 0.11 -0.08 0.02 -0.04 3.20 3.21 1uquA1 HIS 286 HD2 0.04 0.05 -0.01 -0.04 6.97 7.00 1uquA1 HIS 286 HE1 0.01 0.04 -0.10 -0.04 7.75 7.66 1uquA1 HIS 287 H 0.05 0.49 -0.24 -0.55 8.41 8.16 1uquA1 HIS 287 HA -0.57 -0.05 0.38 -0.75 4.63 3.64 1uquA1 HIS 287 HB2 -0.16 0.14 0.21 -0.04 3.26 3.41 1uquA1 HIS 287 HB3 -0.34 -0.04 0.04 -0.04 3.20 2.81 1uquA1 HIS 287 HD2 0.11 -0.11 -0.02 -0.04 6.97 6.90 1uquA1 HIS 287 HE1 0.27 -0.03 0.04 -0.04 7.75 7.98 1uquA1 GLY 288 H -3.28 0.12 0.21 -0.55 8.43 4.94 1uquA1 GLY 288 HA2 -2.25 -0.03 0.36 -0.51 4.01 1.57 1uquA1 GLY 288 HA3 -0.74 0.07 0.40 -0.51 4.01 3.24 1uquA1 LYS 289 H -0.26 0.45 -0.26 -0.55 8.42 7.79 1uquA1 LYS 289 HA -0.02 0.23 0.91 -0.75 4.32 4.68 1uquA1 LYS 289 HB2 0.04 0.04 -0.02 -0.04 1.87 1.88 1uquA1 LYS 289 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 1uquA1 LYS 289 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 1uquA1 LYS 289 HG3 -0.13 0.04 -0.33 -0.04 1.46 0.99 1uquA1 LYS 289 HD2 -0.04 0.22 -0.01 -0.04 1.69 1.82 1uquA1 LYS 289 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1uquA1 LYS 289 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.85 1uquA1 LYS 289 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1uquA1 ILE 290 H 0.25 0.09 0.17 -0.55 8.25 8.21 1uquA1 ILE 290 HA 0.17 0.28 1.01 -0.75 4.18 4.89 1uquA1 ILE 290 HB 0.17 0.01 0.06 -0.04 1.89 2.08 1uquA1 ILE 290 HG12 0.33 0.17 -0.00 -0.04 1.49 1.94 1uquA1 ILE 290 HG13 0.53 -0.04 -0.20 -0.04 1.21 1.46 1uquA1 ILE 290 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1uquA1 ILE 290 HD13 0.19 -0.02 -0.14 -0.04 0.88 0.87 1uquA1 ARG 291 H 0.16 0.67 0.40 -0.55 8.46 9.13 1uquA1 ARG 291 HA 0.21 0.21 0.61 -0.75 4.34 4.62 1uquA1 ARG 291 HB2 0.07 0.02 -0.10 -0.04 1.90 1.85 1uquA1 ARG 291 HB3 -0.08 -0.10 -0.06 -0.04 1.80 1.52 1uquA1 ARG 291 HG2 -0.15 -0.07 -0.01 -0.04 1.67 1.40 1uquA1 ARG 291 HG3 0.14 0.17 0.20 -0.04 1.67 2.14 1uquA1 ARG 291 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.21 1uquA1 ARG 291 HD3 0.10 0.03 -0.14 -0.04 3.22 3.18 1uquA1 TYR 292 H -0.02 0.59 0.31 -0.55 8.29 8.61 1uquA1 TYR 292 HA -0.22 0.31 0.94 -0.75 4.56 4.84 1uquA1 TYR 292 HB2 -1.08 0.01 0.03 -0.04 3.06 1.97 1uquA1 TYR 292 HB3 -1.25 0.03 0.17 -0.04 2.98 1.88 1uquA1 TYR 292 HD2 -0.62 0.10 -0.12 -0.04 7.15 6.46 1uquA1 TYR 292 HE2 -0.25 -0.04 -0.20 -0.04 6.85 6.31 1uquA1 THR 293 H 0.02 0.70 0.36 -0.55 8.28 8.81 1uquA1 THR 293 HA -0.22 0.21 1.04 -0.75 4.39 4.66 1uquA1 THR 293 HB 0.17 -0.01 0.14 -0.04 4.32 4.57 1uquA1 THR 293 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 1uquA1 GLN 294 H -0.29 0.77 0.33 -0.55 8.47 8.74 1uquA1 GLN 294 HA -0.32 0.21 0.97 -0.75 4.36 4.46 1uquA1 GLN 294 HB2 -0.36 0.01 -0.09 -0.04 2.15 1.67 1uquA1 GLN 294 HB3 0.01 -0.02 0.15 -0.04 2.02 2.11 1uquA1 GLN 294 HG2 0.31 -0.07 -0.16 -0.04 2.40 2.44 1uquA1 GLN 294 HG3 0.12 -0.01 -0.50 -0.04 2.39 1.95 1uquA1 GLN 294 HE21 0.01 -0.13 -0.25 -0.04 6.97 6.56 1uquA1 GLN 294 HE22 -0.01 0.30 -0.28 -0.04 7.69 7.67 1uquA1 ILE 295 H -0.37 0.67 0.36 -0.55 8.25 8.36 1uquA1 ILE 295 HA -0.18 0.18 0.96 -0.75 4.18 4.39 1uquA1 ILE 295 HB -0.31 -0.00 0.27 -0.04 1.89 1.80 1uquA1 ILE 295 HG12 -0.54 -0.01 -0.03 -0.04 1.49 0.87 1uquA1 ILE 295 HG13 -0.36 -0.01 -0.21 -0.04 1.21 0.59 1uquA1 ILE 295 HG23 -0.19 -0.02 0.00 -0.04 0.93 0.69 1uquA1 ILE 295 HD13 -0.71 -0.00 -0.08 -0.04 0.88 0.05 1uquA1 ALA 296 H -0.06 0.53 0.23 -0.55 8.40 8.55 1uquA1 ALA 296 HA 0.02 0.46 0.80 -0.75 4.34 4.88 1uquA1 ALA 296 HB3 0.12 -0.03 -0.14 -0.04 1.41 1.32 1uquA1 PRO 297 HA 0.04 0.02 0.17 -0.51 4.44 4.17 1uquA1 PRO 297 HB2 0.08 0.11 -0.13 -0.04 2.28 2.30 1uquA1 PRO 297 HB3 0.15 -0.03 -0.39 -0.04 2.02 1.71 1uquA1 PRO 297 HG2 0.10 -0.09 -0.04 -0.04 2.03 1.96 1uquA1 PRO 297 HG3 0.19 -0.01 -0.02 -0.04 2.03 2.15 1uquA1 PRO 297 HD2 0.05 0.38 0.04 -0.04 3.68 4.10 1uquA1 PRO 297 HD3 0.05 0.22 0.01 -0.04 3.65 3.89 1uquA1 THR 298 H 0.02 0.15 0.09 -0.55 8.28 7.99 1uquA1 THR 298 HA 0.02 0.09 0.56 -0.75 4.39 4.30 1uquA1 THR 298 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 1uquA1 THR 298 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1uquA1 SER 299 H -0.05 0.36 0.19 -0.55 8.46 8.42 1uquA1 SER 299 HA -0.13 0.11 0.77 -0.75 4.49 4.48 1uquA1 SER 299 HB2 -0.10 0.02 -0.11 -0.04 3.95 3.71 1uquA1 SER 299 HB3 -0.16 0.08 -0.03 -0.04 3.93 3.78 1uquA1 ARG 300 H -0.16 0.18 0.10 -0.55 8.46 8.03 1uquA1 ARG 300 HA -0.12 0.02 0.35 -0.75 4.34 3.84 1uquA1 ARG 300 HB2 -1.43 0.18 -0.16 -0.04 1.90 0.45 1uquA1 ARG 300 HB3 -0.54 -0.01 0.21 -0.04 1.80 1.42 1uquA1 ARG 300 HG2 -0.42 0.04 0.01 -0.04 1.67 1.26 1uquA1 ARG 300 HG3 -0.35 -0.05 -0.03 -0.04 1.67 1.20 1uquA1 ARG 300 HD2 -1.41 0.03 -0.13 -0.04 3.22 1.68 1uquA1 ARG 300 HD3 -0.75 0.05 -0.02 -0.04 3.22 2.46 1uquA1 GLY 301 H -0.07 0.12 -0.14 -0.55 8.43 7.79 1uquA1 GLY 301 HA2 -0.01 0.14 0.12 -0.51 4.01 3.75 1uquA1 GLY 301 HA3 -0.02 0.06 0.19 -0.51 4.01 3.73 1uquA1 ASP 302 H -0.01 -0.01 -0.57 -0.55 8.40 7.26 1uquA1 ASP 302 HA 0.03 0.18 0.60 -0.75 4.63 4.69 1uquA1 ASP 302 HB2 0.04 -0.06 -0.00 -0.04 2.71 2.65 1uquA1 ASP 302 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 1uquA1 VAL 303 H 0.03 0.41 -0.10 -0.55 8.24 8.03 1uquA1 VAL 303 HA 0.06 0.13 0.59 -0.75 4.13 4.16 1uquA1 VAL 303 HB 0.26 0.07 0.22 -0.04 2.12 2.63 1uquA1 VAL 303 HG13 0.18 -0.03 -0.02 -0.04 0.97 1.06 1uquA1 VAL 303 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 1uquA1 GLN 304 H 0.06 0.22 0.21 -0.55 8.47 8.41 1uquA1 GLN 304 HA 0.04 0.10 0.22 -0.75 4.36 3.96 1uquA1 GLN 304 HB2 0.03 0.06 0.16 -0.04 2.15 2.36 1uquA1 GLN 304 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 1uquA1 GLN 304 HG2 0.02 0.06 0.01 -0.04 2.40 2.44 1uquA1 GLN 304 HG3 0.02 -0.04 -0.13 -0.04 2.39 2.20 1uquA1 GLN 304 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 1uquA1 GLN 304 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1uquA1 ALA 305 H 0.06 0.14 -0.07 -0.55 8.40 7.99 1uquA1 ALA 305 HA -0.04 0.08 0.40 -0.75 4.34 4.02 1uquA1 ALA 305 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 1uquA1 TYR 306 H 0.22 0.22 -0.26 -0.55 8.29 7.92 1uquA1 TYR 306 HA 0.06 -0.01 0.70 -0.75 4.56 4.55 1uquA1 TYR 306 HB2 -0.03 0.18 0.18 -0.04 3.06 3.35 1uquA1 TYR 306 HB3 -0.05 0.05 0.02 -0.04 2.98 2.95 1uquA1 TYR 306 HD2 -0.08 0.10 0.14 -0.04 7.15 7.28 1uquA1 TYR 306 HE2 -0.32 0.03 0.04 -0.04 6.85 6.55 1uquA1 GLN 307 H 0.06 0.45 -0.03 -0.55 8.47 8.41 1uquA1 GLN 307 HA -0.16 0.03 0.60 -0.75 4.36 4.08 1uquA1 GLN 307 HB2 -0.02 0.10 0.11 -0.04 2.15 2.30 1uquA1 GLN 307 HB3 -0.17 -0.04 0.04 -0.04 2.02 1.82 1uquA1 GLN 307 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1uquA1 GLN 307 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 1uquA1 GLN 307 HE21 0.04 -0.06 -0.09 -0.04 6.97 6.82 1uquA1 GLN 307 HE22 0.03 0.34 -0.12 -0.04 7.69 7.91 1uquA1 ASP 308 H -0.02 0.49 -0.19 -0.55 8.40 8.14 1uquA1 ASP 308 HA 0.02 0.04 0.34 -0.75 4.63 4.27 1uquA1 ASP 308 HB2 -0.03 0.09 0.20 -0.04 2.71 2.93 1uquA1 ASP 308 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 1uquA1 ILE 309 H -0.02 0.49 -0.04 -0.55 8.25 8.13 1uquA1 ILE 309 HA -0.03 0.01 0.44 -0.75 4.18 3.86 1uquA1 ILE 309 HB 0.03 0.05 0.14 -0.04 1.89 2.07 1uquA1 ILE 309 HG12 0.02 -0.08 -0.19 -0.04 1.49 1.19 1uquA1 ILE 309 HG13 -0.04 -0.00 -0.13 -0.04 1.21 1.00 1uquA1 ILE 309 HG23 0.00 -0.02 0.03 -0.04 0.93 0.91 1uquA1 ILE 309 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.87 1uquA1 ARG 310 H -0.05 0.49 -0.27 -0.55 8.46 8.07 1uquA1 ARG 310 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 1uquA1 ARG 310 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 1uquA1 ARG 310 HB3 -0.16 0.13 0.18 -0.04 1.80 1.91 1uquA1 ARG 310 HG2 0.05 0.01 -0.23 -0.04 1.67 1.46 1uquA1 ARG 310 HG3 0.10 -0.04 0.02 -0.04 1.67 1.71 1uquA1 ARG 310 HD2 0.04 -0.05 0.02 -0.04 3.22 3.20 1uquA1 ARG 310 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 1uquA1 HIS 311 H -0.17 0.59 -0.11 -0.55 8.41 8.17 1uquA1 HIS 311 HA 0.01 0.01 0.46 -0.75 4.63 4.35 1uquA1 HIS 311 HB2 0.00 0.11 0.16 -0.04 3.26 3.49 1uquA1 HIS 311 HB3 0.00 -0.04 0.03 -0.04 3.20 3.15 1uquA1 HIS 311 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.84 1uquA1 HIS 311 HE1 0.03 -0.02 0.00 -0.04 7.75 7.71 1uquA1 GLN 312 H 0.03 0.50 -0.16 -0.55 8.47 8.30 1uquA1 GLN 312 HA 0.01 0.03 0.43 -0.75 4.36 4.07 1uquA1 GLN 312 HB2 -0.01 0.14 0.15 -0.04 2.15 2.39 1uquA1 GLN 312 HB3 -0.05 0.01 0.09 -0.04 2.02 2.02 1uquA1 GLN 312 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 1uquA1 GLN 312 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 1uquA1 GLN 312 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 1uquA1 GLN 312 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.65 1uquA1 LEU 313 H -0.10 0.60 -0.10 -0.55 8.37 8.23 1uquA1 LEU 313 HA -0.32 -0.03 0.41 -0.75 4.35 3.65 1uquA1 LEU 313 HB2 -0.23 0.10 0.09 -0.04 1.64 1.57 1uquA1 LEU 313 HB3 -0.29 0.10 0.03 -0.04 1.64 1.45 1uquA1 LEU 313 HG -0.78 0.01 -0.12 -0.04 1.64 0.71 1uquA1 LEU 313 HD13 -1.06 -0.02 -0.18 -0.04 0.93 -0.38 1uquA1 LEU 313 HD23 -0.15 -0.00 -0.12 -0.04 0.89 0.58 1uquA1 GLU 314 H -0.08 0.58 -0.14 -0.55 8.60 8.41 1uquA1 GLU 314 HA -0.19 0.01 0.42 -0.75 4.29 3.78 1uquA1 GLU 314 HB2 0.06 0.14 0.17 -0.04 2.09 2.42 1uquA1 GLU 314 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 1uquA1 GLU 314 HG2 0.21 -0.03 0.03 -0.04 2.34 2.51 1uquA1 GLU 314 HG3 0.11 0.04 0.05 -0.04 2.34 2.49 1uquA1 ASN 315 H -0.01 0.48 -0.20 -0.55 8.53 8.25 1uquA1 ASN 315 HA 0.01 0.03 0.41 -0.75 4.76 4.46 1uquA1 ASN 315 HB2 0.01 0.03 0.13 -0.04 2.88 3.01 1uquA1 ASN 315 HB3 0.01 0.14 0.17 -0.04 2.79 3.07 1uquA1 ASN 315 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1uquA1 ASN 315 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1uquA1 GLU 316 H -0.00 0.43 -0.17 -0.55 8.60 8.32 1uquA1 GLU 316 HA 0.09 0.03 0.36 -0.75 4.29 4.01 1uquA1 GLU 316 HB2 0.05 0.07 0.13 -0.04 2.09 2.31 1uquA1 GLU 316 HB3 0.28 -0.03 -0.01 -0.04 1.99 2.18 1uquA1 GLU 316 HG2 0.02 0.10 0.03 -0.04 2.34 2.45 1uquA1 GLU 316 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.22 1uquA1 ALA 317 H 0.11 0.55 -0.13 -0.55 8.40 8.38 1uquA1 ALA 317 HA 0.03 0.01 0.48 -0.75 4.34 4.11 1uquA1 ALA 317 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 1uquA1 GLY 318 H 0.03 0.50 -0.15 -0.55 8.43 8.26 1uquA1 GLY 318 HA2 0.00 0.03 0.43 -0.51 4.01 3.97 1uquA1 GLY 318 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 1uquA1 ARG 319 H 0.04 0.56 -0.08 -0.55 8.46 8.43 1uquA1 ARG 319 HA 0.02 0.05 0.47 -0.75 4.34 4.13 1uquA1 ARG 319 HB2 0.04 0.05 0.10 -0.04 1.90 2.05 1uquA1 ARG 319 HB3 0.07 0.02 0.12 -0.04 1.80 1.96 1uquA1 ARG 319 HG2 0.05 0.01 -0.12 -0.04 1.67 1.56 1uquA1 ARG 319 HG3 0.03 -0.01 0.02 -0.04 1.67 1.66 1uquA1 ARG 319 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 1uquA1 ARG 319 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 1uquA1 ILE 320 H 0.07 0.67 -0.07 -0.55 8.25 8.37 1uquA1 ILE 320 HA 0.18 0.03 0.36 -0.75 4.18 3.99 1uquA1 ILE 320 HB 0.04 0.08 0.17 -0.04 1.89 2.14 1uquA1 ILE 320 HG12 0.13 -0.04 -0.00 -0.04 1.49 1.54 1uquA1 ILE 320 HG13 0.13 -0.01 0.06 -0.04 1.21 1.34 1uquA1 ILE 320 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1uquA1 ILE 320 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 1uquA1 ASN 321 H 0.00 0.56 -0.06 -0.55 8.53 8.48 1uquA1 ASN 321 HA -0.06 -0.01 0.47 -0.75 4.76 4.41 1uquA1 ASN 321 HB2 -0.04 0.16 0.19 -0.04 2.88 3.15 1uquA1 ASN 321 HB3 -0.08 -0.02 0.06 -0.04 2.79 2.72 1uquA1 ASN 321 HD21 -0.13 0.61 0.22 -0.04 7.03 7.69 1uquA1 ASN 321 HD22 -0.08 -0.06 0.03 -0.04 7.74 7.60 1uquA1 GLY 322 H 0.00 0.40 -0.35 -0.55 8.43 7.93 1uquA1 GLY 322 HA2 -0.02 -0.01 0.46 -0.51 4.01 3.93 1uquA1 GLY 322 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 1uquA1 LYS 323 H -0.00 0.26 -0.38 -0.55 8.42 7.74 1uquA1 LYS 323 HA -0.13 0.09 0.68 -0.75 4.32 4.22 1uquA1 LYS 323 HB2 -0.07 0.02 0.06 -0.04 1.87 1.84 1uquA1 LYS 323 HB3 -0.16 0.03 0.10 -0.04 1.79 1.72 1uquA1 LYS 323 HG2 -0.57 0.03 -0.04 -0.04 1.46 0.85 1uquA1 LYS 323 HG3 -0.18 -0.05 0.04 -0.04 1.46 1.23 1uquA1 LYS 323 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 1uquA1 LYS 323 HD3 -0.12 0.00 -0.05 -0.04 1.68 1.47 1uquA1 LYS 323 HE2 -0.23 0.03 -0.04 -0.04 2.99 2.71 1uquA1 LYS 323 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1uquA1 TYR 324 H 0.08 0.50 0.19 -0.55 8.29 8.50 1uquA1 TYR 324 HA 0.03 0.18 0.90 -0.75 4.56 4.92 1uquA1 TYR 324 HB2 -0.10 0.03 0.08 -0.04 3.06 3.03 1uquA1 TYR 324 HB3 -0.06 -0.04 0.09 -0.04 2.98 2.93 1uquA1 TYR 324 HD2 0.02 0.07 0.03 -0.04 7.15 7.23 1uquA1 TYR 324 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.77 1uquA1 GLY 325 H 0.01 0.24 -0.00 -0.55 8.43 8.13 1uquA1 GLY 325 HA2 -0.09 0.03 0.61 -0.51 4.01 4.06 1uquA1 GLY 325 HA3 -0.04 0.11 0.44 -0.51 4.01 4.02 1uquA1 GLN 326 H 0.15 0.67 0.40 -0.55 8.47 9.14 1uquA1 GLN 326 HA 0.11 0.19 0.81 -0.75 4.36 4.73 1uquA1 GLN 326 HB2 0.31 -0.08 0.04 -0.04 2.15 2.38 1uquA1 GLN 326 HB3 0.16 -0.12 0.15 -0.04 2.02 2.16 1uquA1 GLN 326 HG2 0.19 0.05 -0.07 -0.04 2.40 2.53 1uquA1 GLN 326 HG3 0.42 0.15 -0.27 -0.04 2.39 2.65 1uquA1 GLN 326 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 1uquA1 GLN 326 HE22 0.21 0.10 -0.03 -0.04 7.69 7.93 1uquA1 LEU 327 H 0.08 0.15 0.13 -0.55 8.37 8.19 1uquA1 LEU 327 HA 0.05 0.09 0.39 -0.75 4.35 4.12 1uquA1 LEU 327 HB2 0.06 -0.03 0.13 -0.04 1.64 1.76 1uquA1 LEU 327 HB3 0.05 0.02 0.04 -0.04 1.64 1.70 1uquA1 LEU 327 HG 0.04 0.00 0.09 -0.04 1.64 1.74 1uquA1 LEU 327 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 1uquA1 LEU 327 HD23 0.03 0.01 0.03 -0.04 0.89 0.91 1uquA1 GLY 328 H 0.13 0.05 -0.24 -0.55 8.43 7.83 1uquA1 GLY 328 HA2 0.10 0.21 0.82 -0.51 4.01 4.64 1uquA1 GLY 328 HA3 0.11 -0.01 0.30 -0.51 4.01 3.91 1uquA1 TRP 329 H 0.21 0.45 -0.35 -0.55 7.97 7.74 1uquA1 TRP 329 HA 0.08 0.15 0.64 -0.75 4.62 4.75 1uquA1 TRP 329 HB2 0.06 0.10 -0.14 -0.04 3.23 3.21 1uquA1 TRP 329 HB3 0.05 -0.09 0.06 -0.04 3.23 3.21 1uquA1 TRP 329 HD1 0.09 0.07 0.01 -0.04 7.22 7.34 1uquA1 TRP 329 HE1 0.10 0.43 -0.01 -0.04 10.20 10.68 1uquA1 TRP 329 HE3 0.00 0.02 0.02 -0.04 7.59 7.58 1uquA1 TRP 329 HZ2 0.11 0.17 0.03 -0.04 7.44 7.71 1uquA1 TRP 329 HZ3 -0.29 0.18 0.05 -0.04 7.13 7.03 1uquA1 TRP 329 HH2 -0.16 0.03 -0.02 -0.04 7.19 6.99 1uquA1 THR 330 H -0.04 0.21 0.03 -0.55 8.28 7.93 1uquA1 THR 330 HA -0.33 0.18 0.92 -0.75 4.39 4.41 1uquA1 THR 330 HB -0.13 -0.00 0.09 -0.04 4.32 4.24 1uquA1 THR 330 HG23 -0.34 -0.03 -0.08 -0.04 1.22 0.73 1uquA1 PRO 331 HA -0.84 0.17 0.47 -0.51 4.44 3.73 1uquA1 PRO 331 HB2 -0.16 -0.04 -0.08 -0.04 2.28 1.96 1uquA1 PRO 331 HB3 -0.45 0.04 -0.02 -0.04 2.02 1.55 1uquA1 PRO 331 HG2 -0.30 -0.01 -0.20 -0.04 2.03 1.48 1uquA1 PRO 331 HG3 -1.42 0.15 -0.14 -0.04 2.03 0.58 1uquA1 PRO 331 HD2 -0.34 0.03 0.23 -0.04 3.68 3.55 1uquA1 PRO 331 HD3 -0.61 0.34 0.19 -0.04 3.65 3.53 1uquA1 LEU 332 H -0.16 0.16 -0.12 -0.55 8.37 7.71 1uquA1 LEU 332 HA -0.14 0.33 0.98 -0.75 4.35 4.77 1uquA1 LEU 332 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.43 1uquA1 LEU 332 HB3 -0.16 -0.03 0.07 -0.04 1.64 1.48 1uquA1 LEU 332 HG -0.55 0.08 -0.07 -0.04 1.64 1.06 1uquA1 LEU 332 HD13 -0.66 -0.02 -0.08 -0.04 0.93 0.14 1uquA1 LEU 332 HD23 -0.63 -0.01 -0.32 -0.04 0.89 -0.10 1uquA1 TYR 333 H 0.01 0.74 0.34 -0.55 8.29 8.84 1uquA1 TYR 333 HA -0.08 0.11 0.84 -0.75 4.56 4.67 1uquA1 TYR 333 HB2 -0.12 0.02 0.19 -0.04 3.06 3.11 1uquA1 TYR 333 HB3 -0.07 -0.05 -0.03 -0.04 2.98 2.79 1uquA1 TYR 333 HD2 -0.07 -0.06 -0.26 -0.04 7.15 6.72 1uquA1 TYR 333 HE2 -0.06 0.15 -0.05 -0.04 6.85 6.85 1uquA1 TYR 334 H 0.05 0.25 0.12 -0.55 8.29 8.16 1uquA1 TYR 334 HA -0.07 0.26 1.03 -0.75 4.56 5.03 1uquA1 TYR 334 HB2 0.06 0.01 -0.07 -0.04 3.06 3.02 1uquA1 TYR 334 HB3 -0.00 0.01 0.09 -0.04 2.98 3.04 1uquA1 TYR 334 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 1uquA1 TYR 334 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 1uquA1 LEU 335 H -0.23 0.74 0.29 -0.55 8.37 8.63 1uquA1 LEU 335 HA -0.28 0.14 0.90 -0.75 4.35 4.36 1uquA1 LEU 335 HB2 -0.10 -0.01 0.13 -0.04 1.64 1.62 1uquA1 LEU 335 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1uquA1 LEU 335 HG -0.00 0.01 -0.36 -0.04 1.64 1.24 1uquA1 LEU 335 HD13 0.15 0.00 -0.12 -0.04 0.93 0.93 1uquA1 LEU 335 HD23 0.02 0.06 -0.12 -0.04 0.89 0.81 1uquA1 ASN 336 H -0.35 0.23 0.01 -0.55 8.53 7.87 1uquA1 ASN 336 HA -0.15 0.31 0.47 -0.75 4.76 4.63 1uquA1 ASN 336 HB2 -0.27 0.02 0.05 -0.04 2.88 2.64 1uquA1 ASN 336 HB3 -0.10 0.01 0.20 -0.04 2.79 2.85 1uquA1 ASN 336 HD21 0.05 -0.17 0.04 -0.04 7.03 6.91 1uquA1 ASN 336 HD22 0.02 0.58 0.18 -0.04 7.74 8.47 1uquA1 GLN 337 H 0.00 0.42 -0.20 -0.55 8.47 8.14 1uquA1 GLN 337 HA 0.06 0.14 0.85 -0.75 4.36 4.65 1uquA1 GLN 337 HB2 0.24 -0.01 -0.23 -0.04 2.15 2.11 1uquA1 GLN 337 HB3 0.11 0.09 -0.13 -0.04 2.02 2.06 1uquA1 GLN 337 HG2 0.01 0.06 -0.11 -0.04 2.40 2.32 1uquA1 GLN 337 HG3 -0.01 -0.12 -0.64 -0.04 2.39 1.58 1uquA1 GLN 337 HE21 0.02 0.06 -0.05 -0.04 6.97 6.95 1uquA1 GLN 337 HE22 -0.03 -0.05 -0.06 -0.04 7.69 7.51 1uquA1 HIS 338 H 0.15 0.18 0.15 -0.55 8.41 8.34 1uquA1 HIS 338 HA 0.13 0.12 0.80 -0.75 4.63 4.93 1uquA1 HIS 338 HB2 0.02 -0.02 0.03 -0.04 3.26 3.25 1uquA1 HIS 338 HB3 -0.00 0.01 0.11 -0.04 3.20 3.28 1uquA1 HIS 338 HD2 -0.03 -0.02 -0.31 -0.04 6.97 6.57 1uquA1 HIS 338 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.61 1uquA1 PHE 339 H -0.21 0.19 0.13 -0.55 8.34 7.90 1uquA1 PHE 339 HA -0.14 0.15 0.79 -0.75 4.62 4.67 1uquA1 PHE 339 HB2 -0.13 -0.03 0.03 -0.04 3.15 2.97 1uquA1 PHE 339 HB3 -0.12 0.08 -0.09 -0.04 3.06 2.88 1uquA1 PHE 339 HD2 -0.05 -0.04 -0.39 -0.04 7.28 6.75 1uquA1 PHE 339 HE2 -0.01 -0.00 -0.15 -0.04 7.38 7.17 1uquA1 PHE 339 HZ 0.01 0.03 -0.11 -0.04 7.32 7.20 1uquA1 ASP 340 H -0.11 0.17 0.09 -0.55 8.40 8.00 1uquA1 ASP 340 HA -0.02 0.09 0.50 -0.75 4.63 4.44 1uquA1 ASP 340 HB2 -0.04 0.11 0.13 -0.04 2.71 2.88 1uquA1 ASP 340 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.67 1uquA1 ARG 341 H 0.01 0.18 0.12 -0.55 8.46 8.21 1uquA1 ARG 341 HA -0.03 0.10 0.35 -0.75 4.34 4.01 1uquA1 ARG 341 HB2 0.03 0.01 0.05 -0.04 1.90 1.95 1uquA1 ARG 341 HB3 0.02 0.04 -0.02 -0.04 1.80 1.79 1uquA1 ARG 341 HG2 0.04 0.07 -0.15 -0.04 1.67 1.58 1uquA1 ARG 341 HG3 0.05 -0.01 -0.00 -0.04 1.67 1.66 1uquA1 ARG 341 HD2 0.06 -0.10 -0.01 -0.04 3.22 3.12 1uquA1 ARG 341 HD3 0.04 0.24 -0.06 -0.04 3.22 3.40 1uquA1 LYS 342 H -0.01 0.06 -0.13 -0.55 8.42 7.79 1uquA1 LYS 342 HA -0.01 0.12 0.39 -0.75 4.32 4.06 1uquA1 LYS 342 HB2 -0.01 -0.06 0.01 -0.04 1.87 1.77 1uquA1 LYS 342 HB3 -0.01 0.15 -0.02 -0.04 1.79 1.87 1uquA1 LYS 342 HG2 0.00 0.07 0.01 -0.04 1.46 1.50 1uquA1 LYS 342 HG3 0.00 -0.13 0.02 -0.04 1.46 1.31 1uquA1 LYS 342 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1uquA1 LYS 342 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.70 1uquA1 LYS 342 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1uquA1 LYS 342 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1uquA1 LEU 343 H -0.03 -0.02 -0.36 -0.55 8.37 7.42 1uquA1 LEU 343 HA -0.03 0.20 0.52 -0.75 4.35 4.29 1uquA1 LEU 343 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1uquA1 LEU 343 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1uquA1 LEU 343 HG 0.09 0.02 -0.24 -0.04 1.64 1.46 1uquA1 LEU 343 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 1uquA1 LEU 343 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 1uquA1 LEU 344 H -0.08 0.42 -0.17 -0.55 8.37 7.99 1uquA1 LEU 344 HA -0.33 0.01 0.34 -0.75 4.35 3.63 1uquA1 LEU 344 HB2 -0.20 0.08 0.08 -0.04 1.64 1.57 1uquA1 LEU 344 HB3 -0.68 -0.02 -0.09 -0.04 1.64 0.81 1uquA1 LEU 344 HG -0.03 0.11 -0.16 -0.04 1.64 1.52 1uquA1 LEU 344 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.73 1uquA1 LEU 344 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1uquA1 MET 345 H -0.15 0.35 -0.43 -0.55 8.47 7.69 1uquA1 MET 345 HA -0.02 -0.00 0.35 -0.75 4.52 4.09 1uquA1 MET 345 HB2 -0.04 0.20 -0.04 -0.04 2.15 2.22 1uquA1 MET 345 HB3 -0.00 0.10 -0.03 -0.04 2.03 2.06 1uquA1 MET 345 HG2 -0.01 0.17 0.02 -0.04 2.63 2.77 1uquA1 MET 345 HG3 0.03 -0.06 0.01 -0.04 2.56 2.49 1uquA1 MET 345 HE3 0.04 -0.04 -0.17 -0.04 2.10 1.88 1uquA1 LYS 346 H -0.09 0.22 -0.26 -0.55 8.42 7.74 1uquA1 LYS 346 HA -0.11 0.31 0.56 -0.75 4.32 4.32 1uquA1 LYS 346 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 1uquA1 LYS 346 HB3 0.10 -0.04 -0.01 -0.04 1.79 1.80 1uquA1 LYS 346 HG2 0.03 0.30 -0.02 -0.04 1.46 1.73 1uquA1 LYS 346 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1uquA1 LYS 346 HD2 -0.00 -0.24 -0.03 -0.04 1.69 1.39 1uquA1 LYS 346 HD3 0.03 -0.04 -0.25 -0.04 1.68 1.38 1uquA1 LYS 346 HE2 0.00 -0.04 -0.15 -0.04 2.99 2.77 1uquA1 LYS 346 HE3 0.01 0.07 -0.19 -0.04 2.99 2.85 1uquA1 ILE 347 H -0.19 0.39 -0.15 -0.55 8.25 7.75 1uquA1 ILE 347 HA -0.09 0.05 0.35 -0.75 4.18 3.74 1uquA1 ILE 347 HB -0.52 -0.00 0.07 -0.04 1.89 1.40 1uquA1 ILE 347 HG12 -0.09 -0.00 -0.06 -0.04 1.49 1.30 1uquA1 ILE 347 HG13 -0.08 0.09 -0.04 -0.04 1.21 1.13 1uquA1 ILE 347 HG23 -0.81 -0.01 -0.17 -0.04 0.93 -0.10 1uquA1 ILE 347 HD13 -0.01 -0.05 -0.15 -0.04 0.88 0.63 1uquA1 PHE 348 H -0.38 0.70 -0.12 -0.55 8.34 7.99 1uquA1 PHE 348 HA -0.04 -0.07 0.36 -0.75 4.62 4.13 1uquA1 PHE 348 HB2 -0.12 0.20 0.09 -0.04 3.15 3.28 1uquA1 PHE 348 HB3 -0.20 0.04 -0.07 -0.04 3.06 2.79 1uquA1 PHE 348 HD2 0.10 0.05 -0.17 -0.04 7.28 7.22 1uquA1 PHE 348 HE2 0.32 -0.11 -0.16 -0.04 7.38 7.39 1uquA1 PHE 348 HZ 0.17 -0.15 -0.06 -0.04 7.32 7.25 1uquA1 ARG 349 H -0.17 0.42 -0.31 -0.55 8.46 7.85 1uquA1 ARG 349 HA -0.30 -0.03 0.24 -0.75 4.34 3.51 1uquA1 ARG 349 HB2 -0.31 0.10 0.14 -0.04 1.90 1.79 1uquA1 ARG 349 HB3 -0.80 0.13 0.14 -0.04 1.80 1.23 1uquA1 ARG 349 HG2 -0.85 -0.07 -0.09 -0.04 1.67 0.62 1uquA1 ARG 349 HG3 -0.34 -0.18 0.11 -0.04 1.67 1.22 1uquA1 ARG 349 HD2 -0.24 0.04 -0.25 -0.04 3.22 2.73 1uquA1 ARG 349 HD3 -0.41 0.06 -0.01 -0.04 3.22 2.82 1uquA1 TYR 350 H -0.17 0.30 -0.37 -0.55 8.29 7.50 1uquA1 TYR 350 HA -0.03 0.17 0.78 -0.75 4.56 4.73 1uquA1 TYR 350 HB2 -0.06 -0.03 0.07 -0.04 3.06 3.00 1uquA1 TYR 350 HB3 -0.03 -0.05 0.14 -0.04 2.98 2.99 1uquA1 TYR 350 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.03 1uquA1 TYR 350 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 1uquA1 SER 351 H 0.02 0.35 -0.31 -0.55 8.46 7.98 1uquA1 SER 351 HA 0.09 -0.01 0.67 -0.75 4.49 4.49 1uquA1 SER 351 HB2 0.29 0.11 0.10 -0.04 3.95 4.41 1uquA1 SER 351 HB3 0.25 -0.05 -0.10 -0.04 3.93 3.99 1uquA1 ASP 352 H 0.09 0.12 0.36 -0.55 8.40 8.42 1uquA1 ASP 352 HA 0.08 0.13 0.51 -0.75 4.63 4.59 1uquA1 ASP 352 HB2 0.05 0.00 0.14 -0.04 2.71 2.86 1uquA1 ASP 352 HB3 0.04 0.03 0.14 -0.04 2.70 2.87 1uquA1 VAL 353 H 0.11 0.37 0.08 -0.55 8.24 8.25 1uquA1 VAL 353 HA 0.04 0.26 1.06 -0.75 4.13 4.74 1uquA1 VAL 353 HB -0.02 -0.11 0.16 -0.04 2.12 2.11 1uquA1 VAL 353 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.63 1uquA1 VAL 353 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1uquA1 GLY 354 H -0.45 0.70 0.27 -0.55 8.43 8.41 1uquA1 GLY 354 HA2 -0.42 0.25 1.01 -0.51 4.01 4.34 1uquA1 GLY 354 HA3 -1.55 -0.04 0.34 -0.51 4.01 2.25 1uquA1 LEU 355 H -0.14 0.68 0.22 -0.55 8.37 8.58 1uquA1 LEU 355 HA -0.14 0.17 0.85 -0.75 4.35 4.48 1uquA1 LEU 355 HB2 -0.15 0.03 -0.08 -0.04 1.64 1.40 1uquA1 LEU 355 HB3 -0.10 -0.07 0.04 -0.04 1.64 1.47 1uquA1 LEU 355 HG -0.20 0.05 -0.12 -0.04 1.64 1.33 1uquA1 LEU 355 HD13 -0.40 -0.02 -0.15 -0.04 0.93 0.33 1uquA1 LEU 355 HD23 -0.10 -0.01 -0.15 -0.04 0.89 0.59 1uquA1 VAL 356 H -0.09 0.87 0.19 -0.55 8.24 8.66 1uquA1 VAL 356 HA -0.02 0.09 0.88 -0.75 4.13 4.32 1uquA1 VAL 356 HB -0.05 0.06 0.21 -0.04 2.12 2.30 1uquA1 VAL 356 HG13 0.01 -0.05 0.02 -0.04 0.97 0.91 1uquA1 VAL 356 HG23 -0.10 0.00 -0.29 -0.04 0.95 0.52 1uquA1 THR 357 H 0.00 0.20 -0.07 -0.55 8.28 7.86 1uquA1 THR 357 HA 0.00 0.07 1.07 -0.75 4.39 4.79 1uquA1 THR 357 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 1uquA1 THR 357 HG23 -0.04 -0.00 -0.34 -0.04 1.22 0.80 1uquA1 PRO 358 HA 0.04 0.12 0.28 -0.51 4.44 4.37 1uquA1 PRO 358 HB2 0.11 0.07 -0.28 -0.04 2.28 2.13 1uquA1 PRO 358 HB3 0.09 -0.06 0.01 -0.04 2.02 2.02 1uquA1 PRO 358 HG2 0.09 0.01 -0.18 -0.04 2.03 1.91 1uquA1 PRO 358 HG3 0.08 -0.05 -0.07 -0.04 2.03 1.96 1uquA1 PRO 358 HD2 0.03 0.24 -0.24 -0.04 3.68 3.67 1uquA1 PRO 358 HD3 0.04 0.04 -0.13 -0.04 3.65 3.55 1uquA1 LEU 359 H 0.03 0.27 0.07 -0.55 8.37 8.20 1uquA1 LEU 359 HA -0.04 0.05 0.59 -0.75 4.35 4.19 1uquA1 LEU 359 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 1uquA1 LEU 359 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1uquA1 LEU 359 HG -0.19 0.00 0.02 -0.04 1.64 1.43 1uquA1 LEU 359 HD13 -0.29 0.00 -0.10 -0.04 0.93 0.50 1uquA1 LEU 359 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1uquA1 ARG 360 H 0.11 0.36 -0.08 -0.55 8.46 8.30 1uquA1 ARG 360 HA 0.10 0.25 0.46 -0.75 4.34 4.39 1uquA1 ARG 360 HB2 0.06 0.03 -0.30 -0.04 1.90 1.65 1uquA1 ARG 360 HB3 0.18 -0.10 0.03 -0.04 1.80 1.87 1uquA1 ARG 360 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.56 1uquA1 ARG 360 HG3 -0.04 0.07 0.14 -0.04 1.67 1.79 1uquA1 ARG 360 HD2 -0.21 0.09 -0.05 -0.04 3.22 3.01 1uquA1 ARG 360 HD3 -0.11 -0.02 -0.21 -0.04 3.22 2.84 1uquA1 ASP 361 H 0.12 0.61 0.15 -0.55 8.40 8.73 1uquA1 ASP 361 HA 0.20 0.07 0.60 -0.75 4.63 4.74 1uquA1 ASP 361 HB2 0.13 0.07 -0.25 -0.04 2.71 2.62 1uquA1 ASP 361 HB3 0.12 -0.06 -0.14 -0.04 2.70 2.58 1uquA1 GLY 362 H 0.15 0.14 0.15 -0.55 8.43 8.33 1uquA1 GLY 362 HA2 0.10 0.05 0.35 -0.51 4.01 4.00 1uquA1 GLY 362 HA3 0.16 0.27 0.48 -0.51 4.01 4.41 1uquA1 MET 363 H 0.16 -0.08 -0.12 -0.55 8.47 7.89 1uquA1 MET 363 HA 0.12 0.17 0.82 -0.75 4.52 4.88 1uquA1 MET 363 HB2 0.16 0.09 -0.12 -0.04 2.15 2.24 1uquA1 MET 363 HB3 0.13 -0.23 0.08 -0.04 2.03 1.97 1uquA1 MET 363 HG2 0.06 0.20 -0.09 -0.04 2.63 2.76 1uquA1 MET 363 HG3 0.08 0.01 -0.39 -0.04 2.56 2.22 1uquA1 MET 363 HE3 0.07 -0.02 -0.12 -0.04 2.10 2.00 1uquA1 ASN 364 H 0.13 0.05 0.10 -0.55 8.53 8.26 1uquA1 ASN 364 HA 0.11 -0.06 0.47 -0.75 4.76 4.53 1uquA1 ASN 364 HB2 0.10 -0.01 -0.02 -0.04 2.88 2.91 1uquA1 ASN 364 HB3 0.07 0.22 0.51 -0.04 2.79 3.55 1uquA1 ASN 364 HD21 0.07 0.10 0.06 -0.04 7.03 7.22 1uquA1 ASN 364 HD22 0.09 0.01 0.03 -0.04 7.74 7.84 1uquA1 LEU 365 H 0.09 0.11 0.17 -0.55 8.37 8.19 1uquA1 LEU 365 HA 0.05 0.23 0.54 -0.75 4.35 4.41 1uquA1 LEU 365 HB2 0.07 -0.05 0.13 -0.04 1.64 1.75 1uquA1 LEU 365 HB3 0.06 0.06 -0.02 -0.04 1.64 1.70 1uquA1 LEU 365 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 1uquA1 LEU 365 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 1uquA1 LEU 365 HD23 -0.03 0.04 -0.23 -0.04 0.89 0.63 1uquA1 VAL 366 H 0.09 0.04 -0.06 -0.55 8.24 7.76 1uquA1 VAL 366 HA 0.16 0.07 0.31 -0.75 4.13 3.92 1uquA1 VAL 366 HB 0.09 -0.06 0.12 -0.04 2.12 2.22 1uquA1 VAL 366 HG13 0.09 0.06 -0.08 -0.04 0.97 0.99 1uquA1 VAL 366 HG23 0.20 0.06 0.06 -0.04 0.95 1.23 1uquA1 ALA 367 H 0.03 0.08 -0.50 -0.55 8.40 7.47 1uquA1 ALA 367 HA -0.04 0.12 0.30 -0.75 4.34 3.96 1uquA1 ALA 367 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 1uquA1 LYS 368 H 0.03 0.15 -0.15 -0.55 8.42 7.89 1uquA1 LYS 368 HA 0.02 0.12 0.38 -0.75 4.32 4.10 1uquA1 LYS 368 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 1uquA1 LYS 368 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1uquA1 LYS 368 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 1uquA1 LYS 368 HG3 0.03 0.00 0.07 -0.04 1.46 1.53 1uquA1 LYS 368 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1uquA1 LYS 368 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 1uquA1 LYS 368 HE2 0.04 0.01 -0.03 -0.04 2.99 2.98 1uquA1 LYS 368 HE3 0.05 -0.10 -0.03 -0.04 2.99 2.87 1uquA1 GLU 369 H 0.05 0.49 -0.22 -0.55 8.60 8.37 1uquA1 GLU 369 HA 0.08 -0.03 0.28 -0.75 4.29 3.87 1uquA1 GLU 369 HB2 0.20 0.08 0.06 -0.04 2.09 2.38 1uquA1 GLU 369 HB3 0.39 0.04 -0.12 -0.04 1.99 2.25 1uquA1 GLU 369 HG2 0.13 -0.03 -0.05 -0.04 2.34 2.36 1uquA1 GLU 369 HG3 0.10 0.02 -0.06 -0.04 2.34 2.36 1uquA1 TYR 370 H -0.14 0.50 -0.19 -0.55 8.29 7.91 1uquA1 TYR 370 HA -0.59 0.05 0.34 -0.75 4.56 3.61 1uquA1 TYR 370 HB2 -0.89 -0.05 0.06 -0.04 3.06 2.14 1uquA1 TYR 370 HB3 -0.29 0.06 0.08 -0.04 2.98 2.79 1uquA1 TYR 370 HD2 -0.33 -0.06 -0.17 -0.04 7.15 6.55 1uquA1 TYR 370 HE2 0.01 0.04 -0.41 -0.04 6.85 6.45 1uquA1 VAL 371 H 0.04 0.31 -0.23 -0.55 8.24 7.82 1uquA1 VAL 371 HA -0.06 0.20 0.48 -0.75 4.13 4.00 1uquA1 VAL 371 HB 0.15 0.04 0.05 -0.04 2.12 2.31 1uquA1 VAL 371 HG13 0.10 0.01 0.02 -0.04 0.97 1.06 1uquA1 VAL 371 HG23 -0.05 -0.01 -0.19 -0.04 0.95 0.66 1uquA1 ALA 372 H 0.01 0.39 -0.18 -0.55 8.40 8.08 1uquA1 ALA 372 HA 0.04 0.03 0.29 -0.75 4.34 3.94 1uquA1 ALA 372 HB3 0.03 -0.05 0.02 -0.04 1.41 1.37 1uquA1 ALA 373 H -0.02 0.44 -0.38 -0.55 8.40 7.90 1uquA1 ALA 373 HA -0.02 -0.02 0.29 -0.75 4.34 3.84 1uquA1 ALA 373 HB3 0.05 0.01 0.04 -0.04 1.41 1.46 1uquA1 GLN 374 H -0.10 0.31 -0.55 -0.55 8.47 7.58 1uquA1 GLN 374 HA -0.27 0.08 0.32 -0.75 4.36 3.73 1uquA1 GLN 374 HB2 -0.51 0.03 -0.04 -0.04 2.15 1.59 1uquA1 GLN 374 HB3 -0.46 -0.03 -0.04 -0.04 2.02 1.45 1uquA1 GLN 374 HG2 -0.38 0.20 0.09 -0.04 2.40 2.28 1uquA1 GLN 374 HG3 -0.29 -0.03 -0.02 -0.04 2.39 2.01 1uquA1 GLN 374 HE21 -0.80 0.37 -0.15 -0.04 6.97 6.35 1uquA1 GLN 374 HE22 -1.28 0.24 -0.12 -0.04 7.69 6.48 1uquA1 ASP 375 H -0.21 0.23 0.13 -0.55 8.40 8.01 1uquA1 ASP 375 HA -0.09 0.11 0.62 -0.75 4.63 4.52 1uquA1 ASP 375 HB2 -0.11 0.14 0.13 -0.04 2.71 2.83 1uquA1 ASP 375 HB3 -0.10 0.07 0.09 -0.04 2.70 2.72 1uquA1 PRO 376 HA -0.14 0.11 0.22 -0.51 4.44 4.12 1uquA1 PRO 376 HB2 0.03 -0.03 -0.06 -0.04 2.28 2.18 1uquA1 PRO 376 HB3 0.12 0.01 0.06 -0.04 2.02 2.16 1uquA1 PRO 376 HG2 0.02 -0.04 0.06 -0.04 2.03 2.03 1uquA1 PRO 376 HG3 0.07 0.12 0.07 -0.04 2.03 2.24 1uquA1 PRO 376 HD2 -0.02 -0.01 0.17 -0.04 3.68 3.77 1uquA1 PRO 376 HD3 -0.03 0.37 0.33 -0.04 3.65 4.27 1uquA1 ALA 377 H -0.04 0.05 -0.44 -0.55 8.40 7.41 1uquA1 ALA 377 HA -0.01 0.11 0.59 -0.75 4.34 4.28 1uquA1 ALA 377 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1uquA1 ASN 378 H -0.08 0.25 -0.38 -0.55 8.53 7.77 1uquA1 ASN 378 HA -0.03 0.09 0.45 -0.75 4.76 4.50 1uquA1 ASN 378 HB2 -0.01 -0.01 -0.10 -0.04 2.88 2.72 1uquA1 ASN 378 HB3 -0.02 -0.04 0.09 -0.04 2.79 2.77 1uquA1 ASN 378 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1uquA1 ASN 378 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 1uquA1 PRO 379 HA -0.24 0.03 0.45 -0.51 4.44 4.17 1uquA1 PRO 379 HB2 -0.29 0.12 -0.03 -0.04 2.28 2.04 1uquA1 PRO 379 HB3 -0.73 -0.00 -0.09 -0.04 2.02 1.15 1uquA1 PRO 379 HG2 -0.03 -0.03 -0.37 -0.04 2.03 1.56 1uquA1 PRO 379 HG3 -0.07 0.01 -0.09 -0.04 2.03 1.84 1uquA1 PRO 379 HD2 -0.04 0.02 -0.02 -0.04 3.68 3.60 1uquA1 PRO 379 HD3 -0.07 0.13 -0.32 -0.04 3.65 3.35 1uquA1 GLY 380 H -0.15 0.08 0.15 -0.55 8.43 7.97 1uquA1 GLY 380 HA2 0.04 0.15 0.72 -0.51 4.01 4.40 1uquA1 GLY 380 HA3 0.10 0.15 0.34 -0.51 4.01 4.09 1uquA1 VAL 381 H 0.14 0.70 0.36 -0.55 8.24 8.89 1uquA1 VAL 381 HA 0.11 0.16 0.94 -0.75 4.13 4.58 1uquA1 VAL 381 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 1uquA1 VAL 381 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1uquA1 VAL 381 HG23 0.03 0.04 -0.02 -0.04 0.95 0.96 1uquA1 LEU 382 H 0.10 0.19 0.16 -0.55 8.37 8.27 1uquA1 LEU 382 HA -0.18 0.20 0.94 -0.75 4.35 4.55 1uquA1 LEU 382 HB2 0.15 0.04 0.03 -0.04 1.64 1.81 1uquA1 LEU 382 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 1uquA1 LEU 382 HG -0.04 -0.04 -0.38 -0.04 1.64 1.14 1uquA1 LEU 382 HD13 -0.15 0.04 -0.04 -0.04 0.93 0.74 1uquA1 LEU 382 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.79 1uquA1 VAL 383 H -0.14 0.79 0.36 -0.55 8.24 8.70 1uquA1 VAL 383 HA -0.05 0.24 0.87 -0.75 4.13 4.44 1uquA1 VAL 383 HB -0.10 -0.07 0.15 -0.04 2.12 2.06 1uquA1 VAL 383 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1uquA1 VAL 383 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 1uquA1 LEU 384 H -0.04 0.74 0.12 -0.55 8.37 8.65 1uquA1 LEU 384 HA -0.04 0.32 0.97 -0.75 4.35 4.84 1uquA1 LEU 384 HB2 -0.03 -0.01 -0.22 -0.04 1.64 1.34 1uquA1 LEU 384 HB3 -0.03 0.00 -0.15 -0.04 1.64 1.42 1uquA1 LEU 384 HG -0.02 -0.05 -0.11 -0.04 1.64 1.43 1uquA1 LEU 384 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 1uquA1 LEU 384 HD23 -0.00 0.04 0.08 -0.04 0.89 0.97 1uquA1 SER 385 H -0.02 0.51 0.39 -0.55 8.46 8.80 1uquA1 SER 385 HA -0.06 0.22 0.72 -0.75 4.49 4.61 1uquA1 SER 385 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1uquA1 SER 385 HB3 0.04 -0.02 0.16 -0.04 3.93 4.06 1uquA1 GLN 386 H -0.24 0.62 0.35 -0.55 8.47 8.66 1uquA1 GLN 386 HA -0.16 0.11 0.44 -0.75 4.36 4.00 1uquA1 GLN 386 HB2 -0.30 0.00 0.08 -0.04 2.15 1.89 1uquA1 GLN 386 HB3 -0.25 0.03 0.04 -0.04 2.02 1.80 1uquA1 GLN 386 HG2 -0.90 -0.00 0.12 -0.04 2.40 1.58 1uquA1 GLN 386 HG3 -1.56 0.00 -0.23 -0.04 2.39 0.57 1uquA1 GLN 386 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.79 1uquA1 GLN 386 HE22 -0.41 0.01 -0.06 -0.04 7.69 7.19 1uquA1 PHE 387 H -0.14 0.03 -0.52 -0.55 8.34 7.16 1uquA1 PHE 387 HA 0.00 0.19 0.74 -0.75 4.62 4.80 1uquA1 PHE 387 HB2 0.01 0.11 -0.22 -0.04 3.15 3.01 1uquA1 PHE 387 HB3 0.00 0.02 0.04 -0.04 3.06 3.08 1uquA1 PHE 387 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 1uquA1 PHE 387 HE2 0.11 -0.09 0.00 -0.04 7.38 7.37 1uquA1 PHE 387 HZ 0.12 -0.03 -0.01 -0.04 7.32 7.36 1uquA1 ALA 388 H 0.05 0.40 -0.23 -0.55 8.40 8.07 1uquA1 ALA 388 HA 0.10 0.00 0.70 -0.75 4.34 4.39 1uquA1 ALA 388 HB3 0.06 0.06 0.10 -0.04 1.41 1.58 1uquA1 GLY 389 H 0.10 0.47 -0.07 -0.55 8.43 8.38 1uquA1 GLY 389 HA2 0.08 -0.02 0.44 -0.51 4.01 4.00 1uquA1 GLY 389 HA3 0.10 0.31 0.43 -0.51 4.01 4.34 1uquA1 ALA 390 H 0.07 0.45 -0.20 -0.55 8.40 8.17 1uquA1 ALA 390 HA 0.06 0.05 0.31 -0.75 4.34 4.00 1uquA1 ALA 390 HB3 0.04 0.00 0.01 -0.04 1.41 1.42 1uquA1 ALA 391 H 0.03 0.45 -0.41 -0.55 8.40 7.92 1uquA1 ALA 391 HA 0.00 0.04 0.24 -0.75 4.34 3.87 1uquA1 ALA 391 HB3 -0.03 0.07 -0.01 -0.04 1.41 1.40 1uquA1 ASN 392 H 0.03 0.34 -0.24 -0.55 8.53 8.12 1uquA1 ASN 392 HA 0.01 0.04 0.49 -0.75 4.76 4.54 1uquA1 ASN 392 HB2 0.05 0.13 0.12 -0.04 2.88 3.14 1uquA1 ASN 392 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 1uquA1 ASN 392 HD21 0.05 -0.12 0.07 -0.04 7.03 6.99 1uquA1 ASN 392 HD22 0.07 0.17 0.17 -0.04 7.74 8.11 1uquA1 GLU 393 H 0.04 0.27 -0.22 -0.55 8.60 8.14 1uquA1 GLU 393 HA 0.02 0.24 1.10 -0.75 4.29 4.90 1uquA1 GLU 393 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1uquA1 GLU 393 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 1uquA1 GLU 393 HG2 0.05 0.05 0.10 -0.04 2.34 2.50 1uquA1 GLU 393 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 1uquA1 LEU 394 H 0.02 0.49 0.01 -0.55 8.37 8.34 1uquA1 LEU 394 HA 0.00 0.14 0.57 -0.75 4.35 4.31 1uquA1 LEU 394 HB2 0.01 -0.01 0.04 -0.04 1.64 1.63 1uquA1 LEU 394 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1uquA1 LEU 394 HG 0.02 0.10 -0.02 -0.04 1.64 1.70 1uquA1 LEU 394 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 1uquA1 LEU 394 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1uquA1 THR 395 H 0.00 0.39 -0.34 -0.55 8.28 7.79 1uquA1 THR 395 HA -0.01 0.12 0.35 -0.75 4.39 4.10 1uquA1 THR 395 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 1uquA1 THR 395 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 1uquA1 SER 396 H -0.00 0.05 -0.27 -0.55 8.46 7.69 1uquA1 SER 396 HA 0.00 0.13 0.68 -0.75 4.49 4.55 1uquA1 SER 396 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 1uquA1 SER 396 HB3 0.01 -0.00 0.20 -0.04 3.93 4.09 1uquA1 ALA 397 H -0.00 0.30 -0.40 -0.55 8.40 7.75 1uquA1 ALA 397 HA 0.01 0.07 0.62 -0.75 4.34 4.28 1uquA1 ALA 397 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 1uquA1 LEU 398 H -0.01 0.58 0.26 -0.55 8.37 8.66 1uquA1 LEU 398 HA -0.01 0.09 0.73 -0.75 4.35 4.41 1uquA1 LEU 398 HB2 -0.02 0.16 0.25 -0.04 1.64 1.99 1uquA1 LEU 398 HB3 -0.03 -0.11 0.10 -0.04 1.64 1.56 1uquA1 LEU 398 HG -0.02 -0.05 0.01 -0.04 1.64 1.54 1uquA1 LEU 398 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1uquA1 LEU 398 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1uquA1 ILE 399 H -0.02 0.25 0.10 -0.55 8.25 8.02 1uquA1 ILE 399 HA -0.04 0.30 0.45 -0.75 4.18 4.13 1uquA1 ILE 399 HB -0.04 -0.04 0.10 -0.04 1.89 1.88 1uquA1 ILE 399 HG12 -0.02 0.23 -0.10 -0.04 1.49 1.55 1uquA1 ILE 399 HG13 -0.03 0.01 0.02 -0.04 1.21 1.17 1uquA1 ILE 399 HG23 -0.08 -0.03 -0.15 -0.04 0.93 0.63 1uquA1 ILE 399 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.68 1uquA1 VAL 400 H -0.07 0.50 0.36 -0.55 8.24 8.48 1uquA1 VAL 400 HA -0.04 0.19 0.84 -0.75 4.13 4.37 1uquA1 VAL 400 HB -0.02 -0.09 -0.20 -0.04 2.12 1.78 1uquA1 VAL 400 HG13 -0.03 0.06 -0.39 -0.04 0.97 0.57 1uquA1 VAL 400 HG23 -0.03 0.00 -0.38 -0.04 0.95 0.50 1uquA1 ASN 401 H -0.00 0.21 0.07 -0.55 8.53 8.26 1uquA1 ASN 401 HA 0.00 0.18 0.86 -0.75 4.76 5.04 1uquA1 ASN 401 HB2 0.01 0.09 0.03 -0.04 2.88 2.96 1uquA1 ASN 401 HB3 0.08 -0.02 0.18 -0.04 2.79 2.99 1uquA1 ASN 401 HD21 0.29 0.03 -0.02 -0.04 7.03 7.29 1uquA1 ASN 401 HD22 0.12 0.05 -0.01 -0.04 7.74 7.87 1uquA1 PRO 402 HA -0.02 0.10 0.22 -0.51 4.44 4.23 1uquA1 PRO 402 HB2 -0.18 0.00 -0.07 -0.04 2.28 1.98 1uquA1 PRO 402 HB3 -0.04 0.09 -0.02 -0.04 2.02 2.00 1uquA1 PRO 402 HG2 -0.14 0.02 -0.04 -0.04 2.03 1.83 1uquA1 PRO 402 HG3 0.07 0.22 -0.16 -0.04 2.03 2.12 1uquA1 PRO 402 HD2 0.39 0.08 0.20 -0.04 3.68 4.31 1uquA1 PRO 402 HD3 0.05 0.18 0.09 -0.04 3.65 3.93 1uquA1 TYR 403 H 0.15 0.07 -0.45 -0.55 8.29 7.50 1uquA1 TYR 403 HA 0.05 0.12 0.54 -0.75 4.56 4.50 1uquA1 TYR 403 HB2 0.09 -0.00 -0.02 -0.04 3.06 3.08 1uquA1 TYR 403 HB3 0.03 0.02 0.09 -0.04 2.98 3.08 1uquA1 TYR 403 HD2 0.10 -0.01 0.01 -0.04 7.15 7.20 1uquA1 TYR 403 HE2 -0.42 0.03 0.01 -0.04 6.85 6.43 1uquA1 ASP 404 H 0.11 0.54 -0.38 -0.55 8.40 8.12 1uquA1 ASP 404 HA 0.08 0.17 0.86 -0.75 4.63 4.99 1uquA1 ASP 404 HB2 0.09 0.05 -0.00 -0.04 2.71 2.81 1uquA1 ASP 404 HB3 0.07 0.06 0.22 -0.04 2.70 3.01 1uquA1 ARG 405 H 0.06 0.27 -0.06 -0.55 8.46 8.18 1uquA1 ARG 405 HA 0.03 0.10 0.26 -0.75 4.34 3.98 1uquA1 ARG 405 HB2 0.05 0.02 -0.06 -0.04 1.90 1.87 1uquA1 ARG 405 HB3 0.05 0.06 0.03 -0.04 1.80 1.90 1uquA1 ARG 405 HG2 0.05 -0.05 -0.16 -0.04 1.67 1.47 1uquA1 ARG 405 HG3 0.05 0.11 -0.17 -0.04 1.67 1.62 1uquA1 ARG 405 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 1uquA1 ARG 405 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.20 1uquA1 ASP 406 H 0.05 0.07 -0.26 -0.55 8.40 7.72 1uquA1 ASP 406 HA 0.08 0.14 0.47 -0.75 4.63 4.56 1uquA1 ASP 406 HB2 0.05 -0.04 0.02 -0.04 2.71 2.71 1uquA1 ASP 406 HB3 0.07 0.07 -0.04 -0.04 2.70 2.76 1uquA1 GLU 407 H 0.05 0.16 -0.19 -0.55 8.60 8.07 1uquA1 GLU 407 HA 0.04 0.09 0.55 -0.75 4.29 4.21 1uquA1 GLU 407 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 1uquA1 GLU 407 HB3 0.03 0.15 0.16 -0.04 1.99 2.29 1uquA1 GLU 407 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 1uquA1 GLU 407 HG3 0.01 0.04 0.04 -0.04 2.34 2.40 1uquA1 VAL 408 H 0.02 0.38 -0.18 -0.55 8.24 7.92 1uquA1 VAL 408 HA -0.02 0.04 0.30 -0.75 4.13 3.70 1uquA1 VAL 408 HB 0.00 0.10 0.05 -0.04 2.12 2.24 1uquA1 VAL 408 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1uquA1 VAL 408 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75 1uquA1 ALA 409 H 0.02 0.49 -0.16 -0.55 8.40 8.21 1uquA1 ALA 409 HA -0.05 0.04 0.35 -0.75 4.34 3.93 1uquA1 ALA 409 HB3 0.09 0.04 0.01 -0.04 1.41 1.51 1uquA1 ALA 410 H 0.04 0.54 -0.18 -0.55 8.40 8.26 1uquA1 ALA 410 HA -0.07 0.03 0.41 -0.75 4.34 3.95 1uquA1 ALA 410 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1uquA1 ALA 411 H -0.03 0.51 -0.28 -0.55 8.40 8.05 1uquA1 ALA 411 HA -0.04 0.00 0.42 -0.75 4.34 3.97 1uquA1 ALA 411 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1uquA1 LEU 412 H -0.09 0.50 -0.24 -0.55 8.37 7.99 1uquA1 LEU 412 HA -0.10 0.01 0.39 -0.75 4.35 3.90 1uquA1 LEU 412 HB2 -0.12 0.14 0.14 -0.04 1.64 1.76 1uquA1 LEU 412 HB3 -0.12 -0.01 -0.06 -0.04 1.64 1.41 1uquA1 LEU 412 HG -0.09 0.07 -0.07 -0.04 1.64 1.51 1uquA1 LEU 412 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 1uquA1 LEU 412 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 1uquA1 ASP 413 H -0.26 0.53 -0.13 -0.55 8.40 7.99 1uquA1 ASP 413 HA -0.18 0.05 0.39 -0.75 4.63 4.13 1uquA1 ASP 413 HB2 -0.87 0.00 0.08 -0.04 2.71 1.88 1uquA1 ASP 413 HB3 -0.35 0.07 0.16 -0.04 2.70 2.54 1uquA1 ARG 414 H -0.08 0.65 -0.09 -0.55 8.46 8.39 1uquA1 ARG 414 HA -0.00 -0.02 0.30 -0.75 4.34 3.87 1uquA1 ARG 414 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1uquA1 ARG 414 HB3 -0.03 0.09 0.14 -0.04 1.80 1.96 1uquA1 ARG 414 HG2 -0.00 0.03 -0.23 -0.04 1.67 1.43 1uquA1 ARG 414 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 1uquA1 ARG 414 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1uquA1 ARG 414 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1uquA1 ALA 415 H -0.05 0.63 -0.22 -0.55 8.40 8.21 1uquA1 ALA 415 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 1uquA1 ALA 415 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1uquA1 LEU 416 H -0.07 0.54 -0.16 -0.55 8.37 8.13 1uquA1 LEU 416 HA -0.02 0.01 0.26 -0.75 4.35 3.84 1uquA1 LEU 416 HB2 -0.13 0.10 0.11 -0.04 1.64 1.67 1uquA1 LEU 416 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 1uquA1 LEU 416 HG -0.13 0.07 0.03 -0.04 1.64 1.57 1uquA1 LEU 416 HD13 -0.56 -0.04 -0.14 -0.04 0.93 0.15 1uquA1 LEU 416 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.70 1uquA1 THR 417 H 0.01 0.28 -0.64 -0.55 8.28 7.38 1uquA1 THR 417 HA 0.04 0.19 0.88 -0.75 4.39 4.74 1uquA1 THR 417 HB 0.04 -0.12 0.11 -0.04 4.32 4.31 1uquA1 THR 417 HG23 0.11 0.01 -0.14 -0.04 1.22 1.15 1uquA1 MET 418 H 0.01 0.41 -0.11 -0.55 8.47 8.23 1uquA1 MET 418 HA 0.02 -0.10 0.46 -0.75 4.52 4.14 1uquA1 MET 418 HB2 0.01 0.16 0.19 -0.04 2.15 2.47 1uquA1 MET 418 HB3 0.02 0.07 0.09 -0.04 2.03 2.16 1uquA1 MET 418 HG2 0.02 -0.03 -0.06 -0.04 2.63 2.52 1uquA1 MET 418 HG3 0.01 -0.09 0.04 -0.04 2.56 2.49 1uquA1 MET 418 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.97 1uquA1 SER 419 H 0.01 0.02 0.22 -0.55 8.46 8.16 1uquA1 SER 419 HA 0.01 0.19 0.51 -0.75 4.49 4.44 1uquA1 SER 419 HB2 0.01 -0.05 0.16 -0.04 3.95 4.04 1uquA1 SER 419 HB3 0.01 0.12 0.18 -0.04 3.93 4.20 1uquA1 LEU 420 H 0.01 0.17 0.20 -0.55 8.37 8.20 1uquA1 LEU 420 HA 0.01 0.23 0.44 -0.75 4.35 4.28 1uquA1 LEU 420 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 1uquA1 LEU 420 HB3 0.01 -0.12 0.18 -0.04 1.64 1.66 1uquA1 LEU 420 HG 0.01 -0.06 -0.15 -0.04 1.64 1.39 1uquA1 LEU 420 HD13 -0.00 0.09 0.09 -0.04 0.93 1.06 1uquA1 LEU 420 HD23 0.00 0.00 0.05 -0.04 0.89 0.91 1uquA1 ALA 421 H 0.01 0.07 -0.11 -0.55 8.40 7.83 1uquA1 ALA 421 HA 0.01 0.10 0.35 -0.75 4.34 4.05 1uquA1 ALA 421 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1uquA1 GLU 422 H 0.01 0.13 -0.31 -0.55 8.60 7.89 1uquA1 GLU 422 HA 0.02 0.06 0.58 -0.75 4.29 4.19 1uquA1 GLU 422 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 1uquA1 GLU 422 HB3 0.02 0.09 0.07 -0.04 1.99 2.12 1uquA1 GLU 422 HG2 0.02 0.05 -0.09 -0.04 2.34 2.27 1uquA1 GLU 422 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 1uquA1 ARG 423 H 0.02 0.54 -0.11 -0.55 8.46 8.36 1uquA1 ARG 423 HA 0.04 0.00 0.46 -0.75 4.34 4.08 1uquA1 ARG 423 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1uquA1 ARG 423 HB3 0.01 0.25 -0.00 -0.04 1.80 2.01 1uquA1 ARG 423 HG2 0.03 -0.10 -0.04 -0.04 1.67 1.51 1uquA1 ARG 423 HG3 0.02 -0.02 -0.14 -0.04 1.67 1.48 1uquA1 ARG 423 HD2 0.01 0.25 0.05 -0.04 3.22 3.49 1uquA1 ARG 423 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1uquA1 ILE 424 H 0.02 0.49 -0.20 -0.55 8.25 8.02 1uquA1 ILE 424 HA 0.06 0.12 0.35 -0.75 4.18 3.96 1uquA1 ILE 424 HB 0.02 0.01 0.16 -0.04 1.89 2.04 1uquA1 ILE 424 HG12 0.01 0.18 0.03 -0.04 1.49 1.68 1uquA1 ILE 424 HG13 0.01 0.10 0.03 -0.04 1.21 1.31 1uquA1 ILE 424 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1uquA1 ILE 424 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1uquA1 SER 425 H 0.03 0.44 -0.08 -0.55 8.46 8.29 1uquA1 SER 425 HA 0.02 -0.03 0.41 -0.75 4.49 4.14 1uquA1 SER 425 HB2 0.02 0.09 0.21 -0.04 3.95 4.23 1uquA1 SER 425 HB3 0.02 0.08 0.23 -0.04 3.93 4.21 1uquA1 ARG 426 H 0.03 0.62 -0.06 -0.55 8.46 8.50 1uquA1 ARG 426 HA 0.02 -0.07 0.41 -0.75 4.34 3.94 1uquA1 ARG 426 HB2 0.05 0.12 0.17 -0.04 1.90 2.20 1uquA1 ARG 426 HB3 0.03 0.07 0.07 -0.04 1.80 1.93 1uquA1 ARG 426 HG2 0.01 -0.04 0.12 -0.04 1.67 1.72 1uquA1 ARG 426 HG3 0.02 -0.03 0.12 -0.04 1.67 1.73 1uquA1 ARG 426 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1uquA1 ARG 426 HD3 0.02 0.08 0.02 -0.04 3.22 3.30 1uquA1 HIS 427 H 0.12 0.73 -0.16 -0.55 8.41 8.55 1uquA1 HIS 427 HA 0.00 -0.06 0.42 -0.75 4.63 4.24 1uquA1 HIS 427 HB2 -0.01 0.12 0.10 -0.04 3.26 3.44 1uquA1 HIS 427 HB3 -0.01 0.09 0.17 -0.04 3.20 3.42 1uquA1 HIS 427 HD2 -0.05 -0.07 0.04 -0.04 6.97 6.84 1uquA1 HIS 427 HE1 -0.03 -0.03 -0.11 -0.04 7.75 7.53 1uquA1 ALA 428 H 0.05 0.89 0.01 -0.55 8.40 8.80 1uquA1 ALA 428 HA -0.14 -0.01 0.35 -0.75 4.34 3.79 1uquA1 ALA 428 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1uquA1 GLU 429 H -0.03 0.58 -0.18 -0.55 8.60 8.43 1uquA1 GLU 429 HA -0.03 -0.01 0.47 -0.75 4.29 3.97 1uquA1 GLU 429 HB2 -0.01 0.15 0.14 -0.04 2.09 2.33 1uquA1 GLU 429 HB3 -0.01 0.04 0.11 -0.04 1.99 2.08 1uquA1 GLU 429 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1uquA1 GLU 429 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1uquA1 MET 430 H -0.06 0.60 -0.05 -0.55 8.47 8.42 1uquA1 MET 430 HA -0.03 -0.01 0.58 -0.75 4.52 4.31 1uquA1 MET 430 HB2 -0.08 0.23 0.16 -0.04 2.15 2.43 1uquA1 MET 430 HB3 -0.04 -0.09 -0.05 -0.04 2.03 1.81 1uquA1 MET 430 HG2 -0.01 -0.15 0.01 -0.04 2.63 2.44 1uquA1 MET 430 HG3 -0.01 0.09 -0.04 -0.04 2.56 2.56 1uquA1 MET 430 HE3 0.06 0.05 -0.13 -0.04 2.10 2.03 1uquA1 LEU 431 H -0.25 0.71 -0.13 -0.55 8.37 8.15 1uquA1 LEU 431 HA -0.12 -0.04 0.28 -0.75 4.35 3.71 1uquA1 LEU 431 HB2 -0.53 0.11 0.02 -0.04 1.64 1.19 1uquA1 LEU 431 HB3 -0.26 0.09 0.11 -0.04 1.64 1.53 1uquA1 LEU 431 HG -0.07 -0.07 -0.22 -0.04 1.64 1.24 1uquA1 LEU 431 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1uquA1 LEU 431 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 1uquA1 ASP 432 H -0.08 0.60 -0.17 -0.55 8.40 8.20 1uquA1 ASP 432 HA -0.03 -0.02 0.43 -0.75 4.63 4.26 1uquA1 ASP 432 HB2 -0.03 0.13 0.16 -0.04 2.71 2.93 1uquA1 ASP 432 HB3 -0.03 0.10 0.15 -0.04 2.70 2.88 1uquA1 VAL 433 H -0.03 0.46 -0.16 -0.55 8.24 7.96 1uquA1 VAL 433 HA -0.00 0.00 0.47 -0.75 4.13 3.84 1uquA1 VAL 433 HB -0.01 0.14 0.16 -0.04 2.12 2.37 1uquA1 VAL 433 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1uquA1 VAL 433 HG23 -0.01 0.09 0.15 -0.04 0.95 1.14 1uquA1 ILE 434 H -0.02 0.51 -0.15 -0.55 8.25 8.04 1uquA1 ILE 434 HA 0.03 0.13 0.47 -0.75 4.18 4.05 1uquA1 ILE 434 HB 0.02 -0.15 0.09 -0.04 1.89 1.81 1uquA1 ILE 434 HG12 -0.03 0.16 0.08 -0.04 1.49 1.65 1uquA1 ILE 434 HG13 -0.00 -0.04 -0.28 -0.04 1.21 0.85 1uquA1 ILE 434 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 1uquA1 ILE 434 HD13 0.00 -0.04 -0.05 -0.04 0.88 0.74 1uquA1 VAL 435 H -0.01 0.54 -0.21 -0.55 8.24 8.01 1uquA1 VAL 435 HA 0.01 -0.04 0.64 -0.75 4.13 3.99 1uquA1 VAL 435 HB -0.01 0.14 0.13 -0.04 2.12 2.34 1uquA1 VAL 435 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.81 1uquA1 VAL 435 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.90 1uquA1 LYS 436 H -0.01 0.49 -0.14 -0.55 8.42 8.20 1uquA1 LYS 436 HA -0.06 0.04 0.61 -0.75 4.32 4.16 1uquA1 LYS 436 HB2 -0.02 0.12 0.15 -0.04 1.87 2.07 1uquA1 LYS 436 HB3 -0.06 -0.07 0.08 -0.04 1.79 1.70 1uquA1 LYS 436 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1uquA1 LYS 436 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 1uquA1 LYS 436 HD2 -0.02 0.05 -0.06 -0.04 1.69 1.62 1uquA1 LYS 436 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.58 1uquA1 LYS 436 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 1uquA1 LYS 436 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1uquA1 ASN 437 H 0.02 0.37 -0.36 -0.55 8.53 8.01 1uquA1 ASN 437 HA 0.07 0.08 0.76 -0.75 4.76 4.92 1uquA1 ASN 437 HB2 0.11 0.00 0.01 -0.04 2.88 2.96 1uquA1 ASN 437 HB3 0.09 0.07 0.15 -0.04 2.79 3.06 1uquA1 ASN 437 HD21 0.24 0.26 0.02 -0.04 7.03 7.51 1uquA1 ASN 437 HD22 0.15 -0.06 0.01 -0.04 7.74 7.79 1uquA1 ASP 438 H 0.12 0.16 -0.19 -0.55 8.40 7.95 1uquA1 ASP 438 HA 0.09 0.27 0.62 -0.75 4.63 4.86 1uquA1 ASP 438 HB2 0.13 0.14 0.09 -0.04 2.71 3.04 1uquA1 ASP 438 HB3 0.16 -0.42 -0.13 -0.04 2.70 2.27 1uquA1 ILE 439 H 0.09 0.64 0.17 -0.55 8.25 8.61 1uquA1 ILE 439 HA 0.18 0.03 0.43 -0.75 4.18 4.07 1uquA1 ILE 439 HB 0.02 0.09 -0.40 -0.04 1.89 1.55 1uquA1 ILE 439 HG12 0.03 0.04 -0.08 -0.04 1.49 1.43 1uquA1 ILE 439 HG13 0.20 -0.03 -0.16 -0.04 1.21 1.18 1uquA1 ILE 439 HG23 0.08 0.04 -0.20 -0.04 0.93 0.80 1uquA1 ILE 439 HD13 -0.23 0.04 0.04 -0.04 0.88 0.68 1uquA1 ASN 440 H 0.14 0.13 -0.09 -0.55 8.53 8.16 1uquA1 ASN 440 HA 0.15 0.10 0.52 -0.75 4.76 4.78 1uquA1 ASN 440 HB2 0.10 -0.00 0.09 -0.04 2.88 3.03 1uquA1 ASN 440 HB3 0.12 0.00 0.04 -0.04 2.79 2.91 1uquA1 ASN 440 HD21 0.07 0.06 -0.08 -0.04 7.03 7.04 1uquA1 ASN 440 HD22 0.10 0.00 -0.11 -0.04 7.74 7.69 1uquA1 HIS 441 H 0.26 0.05 -0.32 -0.55 8.41 7.85 1uquA1 HIS 441 HA 0.09 0.06 0.34 -0.75 4.63 4.37 1uquA1 HIS 441 HB2 0.09 -0.03 0.09 -0.04 3.26 3.37 1uquA1 HIS 441 HB3 0.15 0.16 0.05 -0.04 3.20 3.52 1uquA1 HIS 441 HD2 0.06 -0.04 0.05 -0.04 6.97 6.99 1uquA1 HIS 441 HE1 0.06 0.00 0.02 -0.04 7.75 7.79 1uquA1 TRP 442 H 0.39 0.41 -0.33 -0.55 7.97 7.90 1uquA1 TRP 442 HA 0.05 0.06 0.29 -0.75 4.62 4.27 1uquA1 TRP 442 HB2 0.09 0.13 -0.04 -0.04 3.23 3.37 1uquA1 TRP 442 HB3 0.06 0.06 0.16 -0.04 3.23 3.47 1uquA1 TRP 442 HD1 0.13 0.06 -0.68 -0.04 7.22 6.68 1uquA1 TRP 442 HE1 -0.54 0.28 -0.09 -0.04 10.20 9.81 1uquA1 TRP 442 HE3 0.06 0.09 -0.06 -0.04 7.59 7.64 1uquA1 TRP 442 HZ2 -1.76 -0.03 -0.10 -0.04 7.44 5.51 1uquA1 TRP 442 HZ3 -0.05 -0.04 -0.10 -0.04 7.13 6.90 1uquA1 TRP 442 HH2 -0.09 -0.04 -0.08 -0.04 7.19 6.94 1uquA1 GLN 443 H 0.33 0.51 -0.07 -0.55 8.47 8.70 1uquA1 GLN 443 HA -0.39 0.02 0.41 -0.75 4.36 3.64 1uquA1 GLN 443 HB2 0.19 -0.01 -0.00 -0.04 2.15 2.29 1uquA1 GLN 443 HB3 0.39 -0.09 0.02 -0.04 2.02 2.30 1uquA1 GLN 443 HG2 0.18 -0.01 0.05 -0.04 2.40 2.57 1uquA1 GLN 443 HG3 0.17 0.10 0.19 -0.04 2.39 2.81 1uquA1 GLN 443 HE21 0.05 0.05 -0.14 -0.04 6.97 6.89 1uquA1 GLN 443 HE22 0.08 -0.11 -0.03 -0.04 7.69 7.60 1uquA1 GLU 444 H 0.01 0.62 -0.12 -0.55 8.60 8.56 1uquA1 GLU 444 HA -0.07 0.03 0.45 -0.75 4.29 3.95 1uquA1 GLU 444 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1uquA1 GLU 444 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.89 1uquA1 GLU 444 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1uquA1 GLU 444 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1uquA1 CYS 445 H -0.18 0.64 -0.16 -0.55 8.50 8.25 1uquA1 CYS 445 HA -0.11 0.02 0.41 -0.75 4.58 4.15 1uquA1 CYS 445 HB2 -0.02 0.07 0.12 -0.04 2.97 3.10 1uquA1 CYS 445 HB3 0.05 -0.04 -0.01 -0.04 2.97 2.92 1uquA1 PHE 446 H -0.41 0.45 -0.16 -0.55 8.34 7.67 1uquA1 PHE 446 HA -0.82 0.02 0.36 -0.75 4.62 3.43 1uquA1 PHE 446 HB2 -1.57 0.04 0.06 -0.04 3.15 1.63 1uquA1 PHE 446 HB3 -1.54 0.06 0.05 -0.04 3.06 1.58 1uquA1 PHE 446 HD2 -1.72 0.02 -0.26 -0.04 7.28 5.29 1uquA1 PHE 446 HE2 -0.63 0.03 -0.12 -0.04 7.38 6.63 1uquA1 PHE 446 HZ -0.25 -0.08 -0.30 -0.04 7.32 6.64 1uquA1 ILE 447 H -0.36 0.61 -0.13 -0.55 8.25 7.82 1uquA1 ILE 447 HA -0.29 0.02 0.34 -0.75 4.18 3.50 1uquA1 ILE 447 HB -0.15 0.06 0.14 -0.04 1.89 1.90 1uquA1 ILE 447 HG12 -0.30 0.17 0.06 -0.04 1.49 1.38 1uquA1 ILE 447 HG13 -0.06 -0.05 -0.03 -0.04 1.21 1.04 1uquA1 ILE 447 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 1uquA1 ILE 447 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.60 1uquA1 SER 448 H -0.17 0.61 -0.13 -0.55 8.46 8.23 1uquA1 SER 448 HA -0.10 0.02 0.36 -0.75 4.49 4.02 1uquA1 SER 448 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 1uquA1 SER 448 HB3 -0.10 0.07 0.16 -0.04 3.93 4.02 1uquA1 ASP 449 H -0.21 0.58 -0.22 -0.55 8.40 8.00 1uquA1 ASP 449 HA -0.12 0.01 0.36 -0.75 4.63 4.12 1uquA1 ASP 449 HB2 -0.31 0.09 0.11 -0.04 2.71 2.56 1uquA1 ASP 449 HB3 -0.17 -0.05 -0.05 -0.04 2.70 2.39 1uquA1 LEU 450 H -0.39 0.52 -0.18 -0.55 8.37 7.77 1uquA1 LEU 450 HA -0.22 -0.02 0.32 -0.75 4.35 3.67 1uquA1 LEU 450 HB2 -0.50 -0.01 0.05 -0.04 1.64 1.14 1uquA1 LEU 450 HB3 -0.22 0.11 0.06 -0.04 1.64 1.54 1uquA1 LEU 450 HG -0.06 0.07 -0.17 -0.04 1.64 1.44 1uquA1 LEU 450 HD13 -0.05 -0.04 -0.21 -0.04 0.93 0.58 1uquA1 LEU 450 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 1uquA1 LYS 451 H -0.14 0.47 -0.25 -0.55 8.42 7.94 1uquA1 LYS 451 HA -0.05 0.06 0.40 -0.75 4.32 3.98 1uquA1 LYS 451 HB2 -0.08 0.09 0.14 -0.04 1.87 1.98 1uquA1 LYS 451 HB3 -0.05 -0.06 -0.00 -0.04 1.79 1.63 1uquA1 LYS 451 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1uquA1 LYS 451 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.38 1uquA1 LYS 451 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.49 1uquA1 LYS 451 HD3 -0.07 0.02 -0.14 -0.04 1.68 1.44 1uquA1 LYS 451 HE2 -0.04 -0.09 -0.06 -0.04 2.99 2.76 1uquA1 LYS 451 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1uquA1 GLN 452 H -0.09 0.25 -0.48 -0.55 8.47 7.61 1uquA1 GLN 452 HA -0.04 0.02 0.40 -0.75 4.36 3.98 1uquA1 GLN 452 HB2 -0.07 0.20 0.12 -0.04 2.15 2.36 1uquA1 GLN 452 HB3 -0.05 -0.12 0.04 -0.04 2.02 1.85 1uquA1 GLN 452 HG2 -0.04 -0.08 0.02 -0.04 2.40 2.25 1uquA1 GLN 452 HG3 -0.06 0.16 0.03 -0.04 2.39 2.47 1uquA1 GLN 452 HE21 -0.04 -0.08 -0.04 -0.04 6.97 6.77 1uquA1 GLN 452 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.56 1uquA1 ILE 453 H -0.05 0.33 -0.34 -0.55 8.25 7.65 1uquA1 ILE 453 HA -0.02 -0.02 0.41 -0.75 4.18 3.80 1uquA1 ILE 453 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1uquA1 ILE 453 HG12 0.01 -0.10 0.02 -0.04 1.49 1.38 1uquA1 ILE 453 HG13 -0.01 0.08 0.00 -0.04 1.21 1.25 1uquA1 ILE 453 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 1uquA1 ILE 453 HD13 0.03 0.02 -0.28 -0.04 0.88 0.61 1uquA1 VAL 454 H -0.00 0.04 0.18 -0.55 8.24 7.91 1uquA1 VAL 454 HA -0.00 0.16 0.72 -0.75 4.13 4.26 1uquA1 VAL 454 HB 0.00 0.03 0.06 -0.04 2.12 2.18 1uquA1 VAL 454 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 1uquA1 VAL 454 HG23 0.00 -0.03 0.09 -0.04 0.95 0.97 1uquA1 PRO 455 HA 0.02 0.01 0.37 -0.51 4.44 4.34 1uquA1 PRO 455 HB2 0.01 0.16 -0.09 -0.04 2.28 2.32 1uquA1 PRO 455 HB3 0.01 -0.05 0.04 -0.04 2.02 1.99 1uquA1 PRO 455 HG2 0.00 -0.05 0.08 -0.04 2.03 2.02 1uquA1 PRO 455 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1uquA1 PRO 455 HD2 -0.00 -0.03 0.27 -0.04 3.68 3.88 1uquA1 PRO 455 HD3 -0.00 0.38 0.26 -0.04 3.65 4.25 1uquA1 ARG 456 H 0.02 0.16 0.12 -0.55 8.46 8.22 1uquA1 ARG 456 HA 0.02 0.07 0.33 -0.75 4.34 4.01 1uquA1 ARG 456 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1uquA1 ARG 456 HB3 0.03 0.06 0.15 -0.04 1.80 2.00 1uquA1 ARG 456 HG2 0.01 0.11 0.14 -0.04 1.67 1.88 1uquA1 ARG 456 HG3 0.01 -0.07 0.05 -0.04 1.67 1.61 1uquA1 ARG 456 HD2 -0.00 0.07 0.07 -0.04 3.22 3.32 1uquA1 ARG 456 HD3 0.01 -0.07 0.04 -0.04 3.22 3.17