============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 5 0.900 -11.753 -0.677 55.810 -99.200 -91.000 PHE 11 1.000 -2.128 -8.772 63.358 -99.200 -91.000 PHE 14 1.000 0.203 -15.343 59.828 -99.200 -91.000 PHE 15 1.000 -0.557 -13.268 64.493 -99.200 -91.000 HIS 20 0.900 -2.263 -16.450 67.971 -99.200 -91.000 PHE 38 1.000 -10.893 8.804 76.120 -99.200 -91.000 PHE 45 1.000 -6.841 -9.384 75.228 -99.200 -91.000 PHE 49 1.000 -0.680 -9.880 78.140 -99.200 -91.000 TYR 57 0.840 -9.338 -15.890 74.722 -99.200 -91.000 HIS 73 0.900 -1.075 6.189 78.063 -99.200 -91.000 TYR 81 0.840 1.865 21.445 65.075 -99.200 -91.000 HIS 85 0.900 3.896 11.724 66.523 -99.200 -91.000 HIS 86 0.900 -2.653 8.813 62.662 -99.200 -91.000 PHE 88 1.000 -9.909 5.376 66.236 -99.200 -91.000 PHE 89 1.000 -2.686 4.235 68.048 -99.200 -91.000 PHE 94 1.000 -2.866 -8.912 72.197 -99.200 -91.000 PHE 96 1.000 -3.700 -13.634 76.921 -99.200 -91.000 TYR 99 0.840 2.431 -17.244 70.738 -99.200 -91.000 PHE 100 1.000 9.310 -15.533 76.277 -99.200 -91.000 TYR 107 0.840 3.058 -18.161 65.578 -99.200 -91.000 TRP 109 1.040 11.150 -14.047 58.442 -99.200 -91.000 TRP6 109 1.020 12.223 -11.977 58.037 -99.200 -91.000 PHE 111 1.000 0.227 -10.184 58.600 -99.200 -91.000 TYR 124 0.840 18.299 -2.893 57.868 -99.200 -91.000 TYR 128 0.840 18.356 -5.201 77.159 -99.200 -91.000 TYR 135 0.840 22.696 -11.400 67.004 -99.200 -91.000 TRP 138 1.040 14.537 -11.215 65.517 -99.200 -91.000 TRP6 138 1.020 12.915 -11.235 63.792 -99.200 -91.000 HIS 141 0.900 13.789 -21.231 63.835 -99.200 -91.000 TRP 150 1.040 20.185 -1.904 63.029 -99.200 -91.000 TRP6 150 1.020 18.282 -0.650 62.386 -99.200 -91.000 PHE 158 1.000 14.086 -5.081 80.135 -99.200 -91.000 TRP 159 1.040 6.165 -2.881 77.758 -99.200 -91.000 TRP6 159 1.020 5.257 -4.578 79.128 -99.200 -91.000 TYR 173 0.840 13.433 -0.947 63.646 -99.200 -91.000 TYR 180 0.840 11.296 7.956 51.834 -99.200 -91.000 TYR 186 0.840 17.525 2.188 57.919 -99.200 -91.000 TRP 190 1.040 4.109 -6.889 64.852 -99.200 -91.000 TRP6 190 1.020 3.580 -8.730 63.469 -99.200 -91.000 PHE 194 1.000 10.579 -11.082 72.305 -99.200 -91.000 TYR 196 0.840 14.085 -11.132 82.619 -99.200 -91.000 HIS 209 0.900 2.985 -20.796 83.883 -99.200 -91.000 PHE 231 1.000 -2.617 12.652 59.461 -99.200 -91.000 PHE 237 1.000 -5.720 12.389 49.670 -99.200 -91.000 PHE 242 1.000 -15.529 17.296 56.040 -99.200 -91.000 TYR 251 0.840 -2.148 16.912 52.616 -99.200 -91.000 PHE 255 1.000 4.549 22.077 58.629 -99.200 -91.000 HIS 267 0.900 -7.555 16.667 66.719 -99.200 -91.000 PHE 273 1.000 -13.975 4.458 65.193 -99.200 -91.000 TYR 288 0.840 -11.327 20.445 79.428 -99.200 -91.000 PHE 299 1.000 -4.749 23.642 64.222 -99.200 -91.000 TYR 301 0.840 -12.501 31.947 62.971 -99.200 -91.000 PHE 309 1.000 -14.947 22.319 60.113 -99.200 -91.000 TYR 311 0.840 -23.278 19.691 60.573 -99.200 -91.000 TYR 324 0.840 -13.730 -0.610 64.243 -99.200 -91.000 PHE 333 1.000 -25.742 9.833 71.187 -99.200 -91.000 PHE 345 1.000 -18.572 25.103 74.080 -99.200 -91.000 TYR 354 0.840 -8.426 38.323 75.602 -99.200 -91.000 PHE 376 1.000 -9.360 33.362 85.592 -99.200 -91.000 TYR 379 0.840 -9.100 27.546 82.311 -99.200 -91.000 TYR 382 0.840 -13.457 35.991 74.924 -99.200 -91.000 PHE 384 1.000 -10.352 30.361 72.492 -99.200 -91.000 PHE 405 1.000 -4.118 29.655 83.801 -99.200 -91.000 HIS 419 0.900 -16.896 38.228 94.010 -99.200 -91.000 TYR 422 0.840 -9.638 18.302 96.999 -99.200 -91.000 HIS 424 0.900 -4.495 17.865 97.376 -99.200 -91.000 PHE 434 1.000 -3.867 16.965 81.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1riqA1 SER 1 HA -0.03 0.09 0.19 -0.75 4.49 3.99 1riqA1 SER 1 HB2 -0.02 -0.09 0.04 -0.04 3.95 3.85 1riqA1 SER 1 HB3 -0.02 -0.08 -0.13 -0.04 3.93 3.66 1riqA1 LEU 2 H -0.02 0.12 0.03 -0.55 8.37 7.96 1riqA1 LEU 2 HA -0.01 -0.14 0.42 -0.75 4.35 3.85 1riqA1 LEU 2 HB2 -0.04 0.34 -0.20 -0.04 1.64 1.70 1riqA1 LEU 2 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1riqA1 LEU 2 HG -0.04 0.04 -0.10 -0.04 1.64 1.49 1riqA1 LEU 2 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 1riqA1 LEU 2 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 1riqA1 SER 3 H -0.00 0.04 0.15 -0.55 8.46 8.10 1riqA1 SER 3 HA -0.04 0.21 0.63 -0.75 4.49 4.54 1riqA1 SER 3 HB2 -0.06 -0.05 0.16 -0.04 3.95 3.96 1riqA1 SER 3 HB3 -0.01 0.14 0.11 -0.04 3.93 4.13 1riqA1 ALA 4 H -0.11 0.13 0.20 -0.55 8.40 8.07 1riqA1 ALA 4 HA -0.05 0.18 0.41 -0.75 4.34 4.12 1riqA1 ALA 4 HB3 -0.14 0.02 0.10 -0.04 1.41 1.35 1riqA1 HIS 5 H -0.18 0.08 -0.14 -0.55 8.41 7.62 1riqA1 HIS 5 HA 0.00 0.11 0.40 -0.75 4.63 4.39 1riqA1 HIS 5 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 1riqA1 HIS 5 HB3 0.00 0.06 -0.00 -0.04 3.20 3.22 1riqA1 HIS 5 HD2 0.02 -0.01 0.05 -0.04 6.97 6.99 1riqA1 HIS 5 HE1 0.08 0.06 0.01 -0.04 7.75 7.86 1riqA1 GLU 6 H 0.06 0.06 -0.29 -0.55 8.60 7.88 1riqA1 GLU 6 HA 0.06 0.08 0.46 -0.75 4.29 4.13 1riqA1 GLU 6 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 1riqA1 GLU 6 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 1riqA1 GLU 6 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1riqA1 GLU 6 HG3 0.05 -0.12 0.07 -0.04 2.34 2.29 1riqA1 ILE 7 H 0.03 0.49 -0.19 -0.55 8.25 8.02 1riqA1 ILE 7 HA 0.09 0.07 0.39 -0.75 4.18 3.97 1riqA1 ILE 7 HB 0.00 0.05 0.11 -0.04 1.89 2.01 1riqA1 ILE 7 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 1riqA1 ILE 7 HG13 -0.00 0.07 -0.08 -0.04 1.21 1.15 1riqA1 ILE 7 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 1riqA1 ILE 7 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1riqA1 ARG 8 H 0.05 0.48 -0.15 -0.55 8.46 8.29 1riqA1 ARG 8 HA 0.01 0.04 0.37 -0.75 4.34 4.00 1riqA1 ARG 8 HB2 0.03 0.02 0.11 -0.04 1.90 2.01 1riqA1 ARG 8 HB3 0.05 0.11 0.14 -0.04 1.80 2.07 1riqA1 ARG 8 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.47 1riqA1 ARG 8 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1riqA1 ARG 8 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 1riqA1 ARG 8 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1riqA1 GLU 9 H 0.07 0.42 -0.23 -0.55 8.60 8.31 1riqA1 GLU 9 HA 0.06 0.00 0.39 -0.75 4.29 3.98 1riqA1 GLU 9 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1riqA1 GLU 9 HB3 0.05 0.09 0.12 -0.04 1.99 2.21 1riqA1 GLU 9 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1riqA1 GLU 9 HG3 0.04 0.00 -0.16 -0.04 2.34 2.18 1riqA1 LEU 10 H 0.12 0.59 -0.13 -0.55 8.37 8.40 1riqA1 LEU 10 HA 0.13 -0.00 0.43 -0.75 4.35 4.15 1riqA1 LEU 10 HB2 0.21 0.08 0.15 -0.04 1.64 2.04 1riqA1 LEU 10 HB3 0.26 -0.02 -0.05 -0.04 1.64 1.78 1riqA1 LEU 10 HG 0.06 0.12 0.04 -0.04 1.64 1.82 1riqA1 LEU 10 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1riqA1 LEU 10 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1riqA1 PHE 11 H 0.27 0.59 -0.21 -0.55 8.34 8.44 1riqA1 PHE 11 HA -0.64 0.01 0.33 -0.75 4.62 3.57 1riqA1 PHE 11 HB2 -0.20 0.06 0.07 -0.04 3.15 3.04 1riqA1 PHE 11 HB3 -0.11 0.13 0.13 -0.04 3.06 3.17 1riqA1 PHE 11 HD2 -0.54 0.02 -0.21 -0.04 7.28 6.50 1riqA1 PHE 11 HE2 -0.60 0.07 -0.12 -0.04 7.38 6.68 1riqA1 PHE 11 HZ -0.34 -0.12 -0.39 -0.04 7.32 6.43 1riqA1 LEU 12 H 0.20 0.48 -0.13 -0.55 8.37 8.37 1riqA1 LEU 12 HA 0.12 0.03 0.36 -0.75 4.35 4.10 1riqA1 LEU 12 HB2 0.08 0.05 0.10 -0.04 1.64 1.83 1riqA1 LEU 12 HB3 0.08 -0.04 -0.05 -0.04 1.64 1.58 1riqA1 LEU 12 HG 0.19 0.16 0.01 -0.04 1.64 1.96 1riqA1 LEU 12 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 1riqA1 LEU 12 HD23 0.18 -0.02 -0.25 -0.04 0.89 0.76 1riqA1 SER 13 H 0.06 0.65 -0.07 -0.55 8.46 8.56 1riqA1 SER 13 HA -0.00 -0.01 0.40 -0.75 4.49 4.13 1riqA1 SER 13 HB2 0.01 -0.07 0.05 -0.04 3.95 3.91 1riqA1 SER 13 HB3 0.03 -0.02 0.11 -0.04 3.93 4.00 1riqA1 PHE 14 H 0.07 0.61 -0.29 -0.55 8.34 8.19 1riqA1 PHE 14 HA -0.17 -0.02 0.34 -0.75 4.62 4.01 1riqA1 PHE 14 HB2 -0.04 0.08 0.10 -0.04 3.15 3.24 1riqA1 PHE 14 HB3 -0.58 0.14 0.14 -0.04 3.06 2.73 1riqA1 PHE 14 HD2 -0.99 0.02 -0.10 -0.04 7.28 6.16 1riqA1 PHE 14 HE2 -0.39 -0.01 -0.09 -0.04 7.38 6.84 1riqA1 PHE 14 HZ -0.09 -0.02 -0.02 -0.04 7.32 7.14 1riqA1 PHE 15 H -0.19 0.48 -0.17 -0.55 8.34 7.91 1riqA1 PHE 15 HA -0.64 0.04 0.44 -0.75 4.62 3.71 1riqA1 PHE 15 HB2 -0.44 0.12 0.05 -0.04 3.15 2.84 1riqA1 PHE 15 HB3 -0.74 -0.06 -0.08 -0.04 3.06 2.14 1riqA1 PHE 15 HD2 -1.30 0.14 -0.03 -0.04 7.28 6.05 1riqA1 PHE 15 HE2 -0.61 -0.02 -0.10 -0.04 7.38 6.61 1riqA1 PHE 15 HZ 0.36 -0.02 -0.18 -0.04 7.32 7.44 1riqA1 GLU 16 H -0.07 0.47 -0.30 -0.55 8.60 8.15 1riqA1 GLU 16 HA 0.01 0.34 0.48 -0.75 4.29 4.37 1riqA1 GLU 16 HB2 -0.04 0.12 0.18 -0.04 2.09 2.31 1riqA1 GLU 16 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.88 1riqA1 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1riqA1 GLU 16 HG3 0.01 0.37 -0.01 -0.04 2.34 2.67 1riqA1 LYS 17 H -0.19 0.57 -0.15 -0.55 8.42 8.10 1riqA1 LYS 17 HA -0.11 -0.01 0.38 -0.75 4.32 3.82 1riqA1 LYS 17 HB2 -0.33 0.20 0.09 -0.04 1.87 1.79 1riqA1 LYS 17 HB3 -0.18 -0.08 0.09 -0.04 1.79 1.57 1riqA1 LYS 17 HG2 -0.08 -0.08 0.03 -0.04 1.46 1.29 1riqA1 LYS 17 HG3 -0.10 0.22 0.08 -0.04 1.46 1.61 1riqA1 LYS 17 HD2 -0.09 0.03 -0.03 -0.04 1.69 1.56 1riqA1 LYS 17 HD3 -0.08 -0.05 -0.00 -0.04 1.68 1.51 1riqA1 LYS 17 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1riqA1 LYS 17 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 1riqA1 LYS 18 H -0.31 0.21 -0.79 -0.55 8.42 6.98 1riqA1 LYS 18 HA -0.28 0.10 0.73 -0.75 4.32 4.11 1riqA1 LYS 18 HB2 -0.43 0.06 0.12 -0.04 1.87 1.57 1riqA1 LYS 18 HB3 -0.69 -0.10 0.16 -0.04 1.79 1.12 1riqA1 LYS 18 HG2 -1.12 0.25 -0.05 -0.04 1.46 0.50 1riqA1 LYS 18 HG3 -1.36 -0.08 -0.05 -0.04 1.46 -0.07 1riqA1 LYS 18 HD2 -0.53 -0.07 -0.02 -0.04 1.69 1.03 1riqA1 LYS 18 HD3 -0.42 0.08 -0.12 -0.04 1.68 1.18 1riqA1 LYS 18 HE2 -0.79 0.04 -0.09 -0.04 2.99 2.11 1riqA1 LYS 18 HE3 -0.49 -0.04 -0.06 -0.04 2.99 2.35 1riqA1 GLY 19 H -0.07 0.39 -0.55 -0.55 8.43 7.65 1riqA1 GLY 19 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 1riqA1 GLY 19 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.79 1riqA1 HIS 20 H 0.18 0.59 -0.17 -0.55 8.41 8.47 1riqA1 HIS 20 HA 0.01 0.06 0.46 -0.75 4.63 4.41 1riqA1 HIS 20 HB2 0.02 -0.02 -0.48 -0.04 3.26 2.74 1riqA1 HIS 20 HB3 -0.02 -0.08 -0.51 -0.04 3.20 2.56 1riqA1 HIS 20 HD2 -0.04 0.25 -0.00 -0.04 6.97 7.13 1riqA1 HIS 20 HE1 -0.26 -0.04 -0.05 -0.04 7.75 7.36 1riqA1 THR 21 H -0.08 0.62 0.24 -0.55 8.28 8.52 1riqA1 THR 21 HA -0.05 0.07 0.63 -0.75 4.39 4.28 1riqA1 THR 21 HB -0.76 -0.01 0.20 -0.04 4.32 3.72 1riqA1 THR 21 HG23 -0.17 0.01 -0.13 -0.04 1.22 0.89 1riqA1 ARG 22 H -0.01 0.11 0.17 -0.55 8.46 8.18 1riqA1 ARG 22 HA 0.04 0.20 0.59 -0.75 4.34 4.41 1riqA1 ARG 22 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 1riqA1 ARG 22 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 1riqA1 ARG 22 HG2 0.05 0.01 -0.26 -0.04 1.67 1.43 1riqA1 ARG 22 HG3 0.06 0.01 -0.04 -0.04 1.67 1.66 1riqA1 ARG 22 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 1riqA1 ARG 22 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.12 1riqA1 VAL 23 H 0.10 0.70 0.39 -0.55 8.24 8.88 1riqA1 VAL 23 HA 0.07 0.10 0.98 -0.75 4.13 4.52 1riqA1 VAL 23 HB 0.33 -0.02 0.03 -0.04 2.12 2.42 1riqA1 VAL 23 HG13 0.19 0.06 -0.09 -0.04 0.97 1.09 1riqA1 VAL 23 HG23 0.03 0.04 -0.17 -0.04 0.95 0.80 1riqA1 LYS 24 H 0.07 0.09 0.11 -0.55 8.42 8.13 1riqA1 LYS 24 HA 0.07 0.00 0.40 -0.75 4.32 4.04 1riqA1 LYS 24 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 1riqA1 LYS 24 HB3 0.05 -0.02 0.05 -0.04 1.79 1.83 1riqA1 LYS 24 HG2 0.07 0.32 -0.10 -0.04 1.46 1.71 1riqA1 LYS 24 HG3 0.07 -0.06 0.12 -0.04 1.46 1.55 1riqA1 LYS 24 HD2 0.07 -0.02 0.02 -0.04 1.69 1.73 1riqA1 LYS 24 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 1riqA1 LYS 24 HE2 0.04 0.10 -0.06 -0.04 2.99 3.02 1riqA1 LYS 24 HE3 0.04 -0.03 0.00 -0.04 2.99 2.95 1riqA1 SER 25 H 0.10 0.07 0.21 -0.55 8.46 8.29 1riqA1 SER 25 HA 0.07 0.02 0.49 -0.75 4.49 4.32 1riqA1 SER 25 HB2 0.13 0.40 0.35 -0.04 3.95 4.79 1riqA1 SER 25 HB3 0.20 -0.07 0.22 -0.04 3.93 4.24 1riqA1 ALA 26 H -0.01 0.06 0.17 -0.55 8.40 8.07 1riqA1 ALA 26 HA -0.01 0.07 0.48 -0.75 4.34 4.12 1riqA1 ALA 26 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 1riqA1 PRO 27 HA 0.05 0.05 0.49 -0.51 4.44 4.52 1riqA1 PRO 27 HB2 0.05 -0.01 0.11 -0.04 2.28 2.39 1riqA1 PRO 27 HB3 0.04 0.02 0.15 -0.04 2.02 2.20 1riqA1 PRO 27 HG2 0.02 0.19 0.10 -0.04 2.03 2.29 1riqA1 PRO 27 HG3 0.02 0.01 0.12 -0.04 2.03 2.13 1riqA1 PRO 27 HD2 -0.01 0.02 0.24 -0.04 3.68 3.88 1riqA1 PRO 27 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 1riqA1 LEU 28 H 0.09 0.12 0.13 -0.55 8.37 8.16 1riqA1 LEU 28 HA 0.09 0.13 0.35 -0.75 4.35 4.17 1riqA1 LEU 28 HB2 0.15 0.01 0.06 -0.04 1.64 1.83 1riqA1 LEU 28 HB3 0.23 -0.03 -0.05 -0.04 1.64 1.75 1riqA1 LEU 28 HG 0.08 0.00 -0.06 -0.04 1.64 1.62 1riqA1 LEU 28 HD13 0.08 0.01 -0.26 -0.04 0.93 0.72 1riqA1 LEU 28 HD23 0.01 0.03 -0.29 -0.04 0.89 0.60 1riqA1 VAL 29 H 0.11 0.06 -0.27 -0.55 8.24 7.59 1riqA1 VAL 29 HA 0.05 0.25 0.78 -0.75 4.13 4.46 1riqA1 VAL 29 HB 0.06 0.01 0.06 -0.04 2.12 2.21 1riqA1 VAL 29 HG13 -0.02 0.03 -0.15 -0.04 0.97 0.79 1riqA1 VAL 29 HG23 0.15 -0.02 -0.06 -0.04 0.95 0.98 1riqA1 PRO 30 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1riqA1 PRO 30 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1riqA1 PRO 30 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.91 1riqA1 PRO 30 HG2 -0.01 0.12 -0.14 -0.04 2.03 1.96 1riqA1 PRO 30 HG3 0.02 -0.00 -0.13 -0.04 2.03 1.88 1riqA1 PRO 30 HD2 -0.07 0.20 0.12 -0.04 3.68 3.89 1riqA1 PRO 30 HD3 0.01 0.27 0.27 -0.04 3.65 4.16 1riqA1 GLU 31 H -0.01 0.14 0.16 -0.55 8.60 8.34 1riqA1 GLU 31 HA -0.01 0.11 0.36 -0.75 4.29 4.00 1riqA1 GLU 31 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 1riqA1 GLU 31 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.02 1riqA1 GLU 31 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.23 1riqA1 GLU 31 HG3 -0.01 0.02 -0.43 -0.04 2.34 1.88 1riqA1 ASN 32 H -0.02 0.06 -0.21 -0.55 8.53 7.82 1riqA1 ASN 32 HA -0.01 0.25 0.88 -0.75 4.76 5.12 1riqA1 ASN 32 HB2 -0.02 -0.05 0.00 -0.04 2.88 2.78 1riqA1 ASN 32 HB3 -0.01 -0.01 0.24 -0.04 2.79 2.97 1riqA1 ASN 32 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1riqA1 ASN 32 HD22 -0.01 -0.05 -0.16 -0.04 7.74 7.47 1riqA1 ASP 33 H -0.01 0.36 -0.34 -0.55 8.40 7.86 1riqA1 ASP 33 HA -0.00 0.15 0.67 -0.75 4.63 4.69 1riqA1 ASP 33 HB2 -0.00 0.04 -0.22 -0.04 2.71 2.49 1riqA1 ASP 33 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 1riqA1 PRO 34 HA -0.03 0.15 0.34 -0.51 4.44 4.38 1riqA1 PRO 34 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 1riqA1 PRO 34 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1riqA1 PRO 34 HG2 -0.01 -0.00 -0.00 -0.04 2.03 1.98 1riqA1 PRO 34 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1riqA1 PRO 34 HD2 -0.00 0.15 0.02 -0.04 3.68 3.80 1riqA1 PRO 34 HD3 -0.01 0.14 -0.05 -0.04 3.65 3.69 1riqA1 THR 35 H -0.00 0.03 -0.49 -0.55 8.28 7.27 1riqA1 THR 35 HA -0.01 0.12 0.54 -0.75 4.39 4.29 1riqA1 THR 35 HB 0.00 -0.02 0.03 -0.04 4.32 4.30 1riqA1 THR 35 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.14 1riqA1 LEU 36 H -0.00 0.33 -0.10 -0.55 8.37 8.05 1riqA1 LEU 36 HA 0.05 0.03 0.75 -0.75 4.35 4.43 1riqA1 LEU 36 HB2 0.05 -0.05 0.02 -0.04 1.64 1.62 1riqA1 LEU 36 HB3 0.02 0.08 0.11 -0.04 1.64 1.80 1riqA1 LEU 36 HG 0.07 0.01 -0.38 -0.04 1.64 1.29 1riqA1 LEU 36 HD13 0.17 -0.01 0.04 -0.04 0.93 1.08 1riqA1 LEU 36 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.79 1riqA1 LEU 37 H 0.02 0.08 0.09 -0.55 8.37 8.01 1riqA1 LEU 37 HA -0.24 0.10 0.37 -0.75 4.35 3.83 1riqA1 LEU 37 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 1riqA1 LEU 37 HB3 -0.37 -0.03 -0.02 -0.04 1.64 1.18 1riqA1 LEU 37 HG -0.01 0.01 0.05 -0.04 1.64 1.65 1riqA1 LEU 37 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1riqA1 LEU 37 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1riqA1 PHE 38 H 0.14 0.08 -0.05 -0.55 8.34 7.96 1riqA1 PHE 38 HA 0.04 0.36 0.84 -0.75 4.62 5.11 1riqA1 PHE 38 HB2 0.08 -0.11 -0.08 -0.04 3.15 3.00 1riqA1 PHE 38 HB3 0.05 0.10 -0.01 -0.04 3.06 3.16 1riqA1 PHE 38 HD2 0.07 0.01 -0.19 -0.04 7.28 7.13 1riqA1 PHE 38 HE2 0.06 -0.03 -0.08 -0.04 7.38 7.29 1riqA1 PHE 38 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 1riqA1 VAL 39 H 0.17 0.63 0.24 -0.55 8.24 8.73 1riqA1 VAL 39 HA 0.03 -0.05 0.44 -0.75 4.13 3.80 1riqA1 VAL 39 HB 0.01 0.05 0.13 -0.04 2.12 2.27 1riqA1 VAL 39 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.67 1riqA1 VAL 39 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 1riqA1 ASN 40 H -0.05 0.05 0.27 -0.55 8.53 8.26 1riqA1 ASN 40 HA -0.04 0.13 1.01 -0.75 4.76 5.10 1riqA1 ASN 40 HB2 -0.03 -0.05 0.13 -0.04 2.88 2.89 1riqA1 ASN 40 HB3 -0.07 0.10 0.13 -0.04 2.79 2.91 1riqA1 ASN 40 HD21 -0.21 -0.00 -0.07 -0.04 7.03 6.71 1riqA1 ASN 40 HD22 -0.13 -0.01 -0.12 -0.04 7.74 7.44 1riqA1 ALA 41 H -0.02 0.15 0.11 -0.55 8.40 8.09 1riqA1 ALA 41 HA 0.01 0.16 0.57 -0.75 4.34 4.33 1riqA1 ALA 41 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 1riqA1 GLY 42 H 0.10 0.18 -0.01 -0.55 8.43 8.15 1riqA1 GLY 42 HA2 0.12 0.02 0.12 -0.51 4.01 3.77 1riqA1 GLY 42 HA3 0.31 0.09 0.18 -0.51 4.01 4.08 1riqA1 VAL 44 HA 0.10 -0.07 0.31 -0.75 4.13 3.72 1riqA1 VAL 44 HB 0.01 0.17 0.03 -0.04 2.12 2.29 1riqA1 VAL 44 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 1riqA1 VAL 44 HG23 0.02 -0.06 0.12 -0.04 0.95 1.00 1riqA1 PRO 45 HA -0.14 0.04 0.53 -0.51 4.44 4.36 1riqA1 PRO 45 HB2 -0.50 0.01 0.08 -0.04 2.28 1.83 1riqA1 PRO 45 HB3 -0.20 -0.01 0.13 -0.04 2.02 1.91 1riqA1 PRO 45 HG2 -0.61 0.08 0.12 -0.04 2.03 1.58 1riqA1 PRO 45 HG3 -0.22 -0.04 0.08 -0.04 2.03 1.81 1riqA1 PRO 45 HD2 -0.02 0.44 -0.65 -0.04 3.68 3.41 1riqA1 PRO 45 HD3 -0.07 0.04 0.02 -0.04 3.65 3.60 1riqA1 PHE 46 H 0.04 0.25 -0.46 -0.55 8.34 7.61 1riqA1 PHE 46 HA -0.14 0.17 0.74 -0.75 4.62 4.64 1riqA1 PHE 46 HB2 -0.07 0.08 -0.17 -0.04 3.15 2.94 1riqA1 PHE 46 HB3 -0.28 -0.03 -0.02 -0.04 3.06 2.69 1riqA1 PHE 46 HD2 -0.37 0.07 -0.12 -0.04 7.28 6.82 1riqA1 PHE 46 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 1riqA1 PHE 46 HZ 0.05 0.01 -0.13 -0.04 7.32 7.21 1riqA1 LYS 47 H 0.14 0.49 -0.24 -0.55 8.42 8.26 1riqA1 LYS 47 HA 0.42 0.08 0.30 -0.75 4.32 4.36 1riqA1 LYS 47 HB2 0.16 0.12 0.15 -0.04 1.87 2.26 1riqA1 LYS 47 HB3 0.10 -0.05 0.12 -0.04 1.79 1.91 1riqA1 LYS 47 HG2 0.13 -0.04 -0.26 -0.04 1.46 1.25 1riqA1 LYS 47 HG3 0.20 0.02 -0.02 -0.04 1.46 1.62 1riqA1 LYS 47 HD2 0.12 0.03 0.01 -0.04 1.69 1.81 1riqA1 LYS 47 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 1riqA1 LYS 47 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.97 1riqA1 LYS 47 HE3 0.13 0.05 -0.03 -0.04 2.99 3.09 1riqA1 ASN 48 H 0.05 0.20 -0.14 -0.55 8.53 8.10 1riqA1 ASN 48 HA 0.06 0.08 0.39 -0.75 4.76 4.54 1riqA1 ASN 48 HB2 -0.01 0.07 0.04 -0.04 2.88 2.93 1riqA1 ASN 48 HB3 -0.01 -0.11 0.01 -0.04 2.79 2.64 1riqA1 ASN 48 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1riqA1 ASN 48 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 1riqA1 VAL 49 H -0.02 0.20 -0.61 -0.55 8.24 7.26 1riqA1 VAL 49 HA -0.13 0.23 0.34 -0.75 4.13 3.81 1riqA1 VAL 49 HB -0.40 0.14 0.02 -0.04 2.12 1.84 1riqA1 VAL 49 HG13 -0.83 0.01 -0.20 -0.04 0.97 -0.09 1riqA1 VAL 49 HG23 -0.22 -0.03 -0.19 -0.04 0.95 0.47 1riqA1 PHE 50 H 0.14 0.52 -0.00 -0.55 8.34 8.44 1riqA1 PHE 50 HA 0.25 0.04 0.43 -0.75 4.62 4.59 1riqA1 PHE 50 HB2 0.18 0.09 0.12 -0.04 3.15 3.49 1riqA1 PHE 50 HB3 0.18 -0.02 -0.02 -0.04 3.06 3.16 1riqA1 PHE 50 HD2 0.19 -0.03 -0.15 -0.04 7.28 7.25 1riqA1 PHE 50 HE2 -0.04 0.05 -0.08 -0.04 7.38 7.26 1riqA1 PHE 50 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 1riqA1 LEU 51 H 0.18 0.27 -0.45 -0.55 8.37 7.83 1riqA1 LEU 51 HA 0.15 0.13 0.58 -0.75 4.35 4.45 1riqA1 LEU 51 HB2 0.09 -0.02 0.09 -0.04 1.64 1.76 1riqA1 LEU 51 HB3 0.08 -0.05 0.18 -0.04 1.64 1.82 1riqA1 LEU 51 HG 0.18 0.19 -0.03 -0.04 1.64 1.95 1riqA1 LEU 51 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.87 1riqA1 LEU 51 HD23 0.12 0.01 -0.01 -0.04 0.89 0.98 1riqA1 GLY 52 H 0.09 0.45 -0.72 -0.55 8.43 7.70 1riqA1 GLY 52 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 1riqA1 GLY 52 HA3 0.05 -0.02 0.36 -0.51 4.01 3.90 1riqA1 LEU 53 H 0.04 -0.02 -0.97 -0.55 8.37 6.87 1riqA1 LEU 53 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 1riqA1 LEU 53 HB2 0.02 0.10 0.22 -0.04 1.64 1.94 1riqA1 LEU 53 HB3 0.00 -0.09 0.03 -0.04 1.64 1.54 1riqA1 LEU 53 HG 0.02 -0.07 0.03 -0.04 1.64 1.57 1riqA1 LEU 53 HD13 0.03 0.09 0.00 -0.04 0.93 1.01 1riqA1 LEU 53 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 1riqA1 GLU 54 H -0.03 0.08 -0.20 -0.55 8.60 7.90 1riqA1 GLU 54 HA -0.06 0.02 0.41 -0.75 4.29 3.91 1riqA1 GLU 54 HB2 -0.09 -0.10 -0.31 -0.04 2.09 1.54 1riqA1 GLU 54 HB3 -0.10 0.12 -0.02 -0.04 1.99 1.94 1riqA1 GLU 54 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 1riqA1 GLU 54 HG3 -0.04 -0.08 -0.04 -0.04 2.34 2.14 1riqA1 LYS 55 H -0.10 0.12 0.18 -0.55 8.42 8.07 1riqA1 LYS 55 HA -0.15 0.23 0.75 -0.75 4.32 4.40 1riqA1 LYS 55 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 1riqA1 LYS 55 HB3 -0.08 0.12 -0.03 -0.04 1.79 1.76 1riqA1 LYS 55 HG2 -0.07 -0.02 0.05 -0.04 1.46 1.38 1riqA1 LYS 55 HG3 -0.09 -0.04 -0.07 -0.04 1.46 1.22 1riqA1 LYS 55 HD2 -0.07 0.03 -0.05 -0.04 1.69 1.56 1riqA1 LYS 55 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1riqA1 LYS 55 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1riqA1 LYS 55 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1riqA1 ARG 56 H -0.24 0.34 0.16 -0.55 8.46 8.18 1riqA1 ARG 56 HA -0.32 0.14 0.75 -0.75 4.34 4.16 1riqA1 ARG 56 HB2 -0.53 -0.02 -0.16 -0.04 1.90 1.15 1riqA1 ARG 56 HB3 -0.85 0.12 -0.01 -0.04 1.80 1.01 1riqA1 ARG 56 HG2 -0.55 -0.01 -0.06 -0.04 1.67 1.01 1riqA1 ARG 56 HG3 -0.82 -0.04 0.09 -0.04 1.67 0.86 1riqA1 ARG 56 HD2 -0.18 0.01 0.09 -0.04 3.22 3.09 1riqA1 ARG 56 HD3 -0.26 0.03 -0.25 -0.04 3.22 2.70 1riqA1 PRO 57 HA -0.12 0.08 0.47 -0.51 4.44 4.37 1riqA1 PRO 57 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1riqA1 PRO 57 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 1riqA1 PRO 57 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 1riqA1 PRO 57 HG3 -0.09 0.03 0.04 -0.04 2.03 1.98 1riqA1 PRO 57 HD2 -0.42 0.10 0.20 -0.04 3.68 3.52 1riqA1 PRO 57 HD3 -0.23 0.15 0.20 -0.04 3.65 3.72 1riqA1 TYR 58 H -0.94 0.07 -0.27 -0.55 8.29 6.60 1riqA1 TYR 58 HA 0.02 0.19 0.93 -0.75 4.56 4.94 1riqA1 TYR 58 HB2 0.06 0.02 0.14 -0.04 3.06 3.24 1riqA1 TYR 58 HB3 0.04 0.02 0.03 -0.04 2.98 3.03 1riqA1 TYR 58 HD2 0.11 -0.01 -0.28 -0.04 7.15 6.93 1riqA1 TYR 58 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.80 1riqA1 LYS 59 H 0.18 0.10 0.23 -0.55 8.42 8.38 1riqA1 LYS 59 HA 0.25 0.24 0.82 -0.75 4.32 4.88 1riqA1 LYS 59 HB2 0.08 -0.03 0.10 -0.04 1.87 1.99 1riqA1 LYS 59 HB3 0.09 -0.03 0.06 -0.04 1.79 1.87 1riqA1 LYS 59 HG2 0.03 0.14 -0.01 -0.04 1.46 1.58 1riqA1 LYS 59 HG3 0.04 -0.03 -0.16 -0.04 1.46 1.26 1riqA1 LYS 59 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1riqA1 LYS 59 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1riqA1 LYS 59 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1riqA1 LYS 59 HE3 0.03 0.00 0.02 -0.04 2.99 3.01 1riqA1 ARG 60 H 0.18 0.06 0.20 -0.55 8.46 8.34 1riqA1 ARG 60 HA -0.05 0.31 1.10 -0.75 4.34 4.94 1riqA1 ARG 60 HB2 -0.19 0.15 0.14 -0.04 1.90 1.95 1riqA1 ARG 60 HB3 -0.93 0.05 -0.01 -0.04 1.80 0.86 1riqA1 ARG 60 HG2 0.13 -0.03 -0.03 -0.04 1.67 1.70 1riqA1 ARG 60 HG3 0.02 -0.13 -0.12 -0.04 1.67 1.41 1riqA1 ARG 60 HD2 -0.13 0.09 -0.03 -0.04 3.22 3.11 1riqA1 ARG 60 HD3 -0.46 0.11 -0.07 -0.04 3.22 2.76 1riqA1 ALA 61 H 0.05 0.68 0.34 -0.55 8.40 8.93 1riqA1 ALA 61 HA -0.03 0.20 0.94 -0.75 4.34 4.69 1riqA1 ALA 61 HB3 0.02 -0.00 -0.10 -0.04 1.41 1.29 1riqA1 THR 62 H 0.09 0.62 0.27 -0.55 8.28 8.71 1riqA1 THR 62 HA -0.01 0.23 0.86 -0.75 4.39 4.71 1riqA1 THR 62 HB -0.13 -0.03 -0.20 -0.04 4.32 3.91 1riqA1 THR 62 HG23 0.07 0.01 -0.27 -0.04 1.22 0.99 1riqA1 SER 63 H 0.22 0.54 0.35 -0.55 8.46 9.03 1riqA1 SER 63 HA 0.16 0.08 0.54 -0.75 4.49 4.51 1riqA1 SER 63 HB2 0.20 0.08 0.04 -0.04 3.95 4.23 1riqA1 SER 63 HB3 0.31 0.06 -0.13 -0.04 3.93 4.14 1riqA1 CYS 64 H 0.10 0.31 0.09 -0.55 8.50 8.45 1riqA1 CYS 64 HA -0.06 0.16 0.86 -0.75 4.58 4.78 1riqA1 CYS 64 HB2 -0.02 0.03 0.04 -0.04 2.97 2.98 1riqA1 CYS 64 HB3 0.02 -0.00 0.19 -0.04 2.97 3.14 1riqA1 GLN 65 H -0.01 0.20 0.04 -0.55 8.47 8.16 1riqA1 GLN 65 HA 0.02 0.10 0.84 -0.75 4.36 4.56 1riqA1 GLN 65 HB2 0.08 0.02 -0.05 -0.04 2.15 2.16 1riqA1 GLN 65 HB3 -0.01 -0.07 -0.07 -0.04 2.02 1.84 1riqA1 GLN 65 HG2 -0.02 0.05 -0.40 -0.04 2.40 1.98 1riqA1 GLN 65 HG3 -0.12 0.22 -0.63 -0.04 2.39 1.82 1riqA1 GLN 65 HE21 -0.02 0.23 -0.07 -0.04 6.97 7.07 1riqA1 GLN 65 HE22 -0.06 0.37 -0.05 -0.04 7.69 7.91 1riqA1 LYS 66 H -0.07 0.19 0.13 -0.55 8.42 8.12 1riqA1 LYS 66 HA -0.49 0.04 0.52 -0.75 4.32 3.64 1riqA1 LYS 66 HB2 -0.08 0.08 0.08 -0.04 1.87 1.91 1riqA1 LYS 66 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.63 1riqA1 LYS 66 HG2 -0.49 -0.02 -0.05 -0.04 1.46 0.86 1riqA1 LYS 66 HG3 -0.08 0.00 0.01 -0.04 1.46 1.35 1riqA1 LYS 66 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.40 1riqA1 LYS 66 HD3 -0.63 -0.01 -0.04 -0.04 1.68 0.96 1riqA1 LYS 66 HE2 0.10 0.02 -0.05 -0.04 2.99 3.01 1riqA1 LYS 66 HE3 0.01 0.10 -0.03 -0.04 2.99 3.03 1riqA1 CYS 67 H -0.95 0.48 0.35 -0.55 8.50 7.82 1riqA1 CYS 67 HA -0.30 0.35 0.91 -0.75 4.58 4.79 1riqA1 CYS 67 HB2 -1.85 -0.05 -0.07 -0.04 2.97 0.97 1riqA1 CYS 67 HB3 -0.61 0.07 -0.13 -0.04 2.97 2.26 1riqA1 LEU 68 H -0.11 0.74 0.30 -0.55 8.37 8.76 1riqA1 LEU 68 HA -0.01 0.37 0.82 -0.75 4.35 4.77 1riqA1 LEU 68 HB2 -0.04 0.05 -0.00 -0.04 1.64 1.61 1riqA1 LEU 68 HB3 -0.09 -0.12 -0.12 -0.04 1.64 1.27 1riqA1 LEU 68 HG -0.01 0.03 -0.32 -0.04 1.64 1.31 1riqA1 LEU 68 HD13 -0.71 -0.00 -0.11 -0.04 0.93 0.06 1riqA1 LEU 68 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.61 1riqA1 ARG 69 H 0.22 0.54 0.13 -0.55 8.46 8.80 1riqA1 ARG 69 HA 0.30 0.22 0.97 -0.75 4.34 5.08 1riqA1 ARG 69 HB2 0.31 0.07 0.22 -0.04 1.90 2.47 1riqA1 ARG 69 HB3 0.25 -0.11 0.08 -0.04 1.80 1.98 1riqA1 ARG 69 HG2 0.30 0.02 0.06 -0.04 1.67 2.01 1riqA1 ARG 69 HG3 0.53 0.03 -0.15 -0.04 1.67 2.05 1riqA1 ARG 69 HD2 0.24 0.05 -0.04 -0.04 3.22 3.44 1riqA1 ARG 69 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.19 1riqA1 VAL 70 H 0.24 0.24 -0.07 -0.55 8.24 8.10 1riqA1 VAL 70 HA 0.15 -0.05 0.95 -0.75 4.13 4.42 1riqA1 VAL 70 HB 0.10 -0.00 0.16 -0.04 2.12 2.34 1riqA1 VAL 70 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 1riqA1 VAL 70 HG23 0.13 0.02 -0.19 -0.04 0.95 0.86 1riqA1 SER 71 H 0.18 0.43 0.00 -0.55 8.46 8.53 1riqA1 SER 71 HA 0.16 0.13 0.60 -0.75 4.49 4.63 1riqA1 SER 71 HB2 0.24 0.14 -0.27 -0.04 3.95 4.02 1riqA1 SER 71 HB3 0.22 -0.02 -0.07 -0.04 3.93 4.02 1riqA1 GLY 72 H -0.05 0.15 0.12 -0.55 8.43 8.10 1riqA1 GLY 72 HA2 -0.12 0.07 0.34 -0.51 4.01 3.80 1riqA1 GLY 72 HA3 -0.23 0.03 0.41 -0.51 4.01 3.72 1riqA1 LYS 73 H -0.27 0.16 0.18 -0.55 8.42 7.93 1riqA1 LYS 73 HA -0.03 0.10 0.50 -0.75 4.32 4.14 1riqA1 LYS 73 HB2 0.11 0.05 0.06 -0.04 1.87 2.04 1riqA1 LYS 73 HB3 0.06 0.04 0.16 -0.04 1.79 2.01 1riqA1 LYS 73 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 1riqA1 LYS 73 HG3 0.04 0.06 0.04 -0.04 1.46 1.56 1riqA1 LYS 73 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 1riqA1 LYS 73 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1riqA1 LYS 73 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1riqA1 LYS 73 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1riqA1 HIS 74 H -0.72 0.35 -0.44 -0.55 8.41 7.06 1riqA1 HIS 74 HA 0.12 0.18 0.71 -0.75 4.63 4.89 1riqA1 HIS 74 HB2 0.15 -0.01 0.21 -0.04 3.26 3.57 1riqA1 HIS 74 HB3 0.13 0.07 0.00 -0.04 3.20 3.36 1riqA1 HIS 74 HD2 0.14 -0.09 0.16 -0.04 6.97 7.14 1riqA1 HIS 74 HE1 0.08 -0.01 0.02 -0.04 7.75 7.79 1riqA1 ASN 75 H 0.07 0.27 -0.29 -0.55 8.53 8.04 1riqA1 ASN 75 HA 0.14 0.04 0.50 -0.75 4.76 4.69 1riqA1 ASN 75 HB2 0.07 0.08 -0.37 -0.04 2.88 2.62 1riqA1 ASN 75 HB3 0.09 0.04 0.01 -0.04 2.79 2.88 1riqA1 ASN 75 HD21 0.18 0.05 -0.12 -0.04 7.03 7.10 1riqA1 ASN 75 HD22 0.22 0.00 -0.15 -0.04 7.74 7.77 1riqA1 ASP 76 H 0.16 0.74 0.16 -0.55 8.40 8.91 1riqA1 ASP 76 HA 0.09 0.17 0.84 -0.75 4.63 4.98 1riqA1 ASP 76 HB2 0.19 0.28 0.13 -0.04 2.71 3.26 1riqA1 ASP 76 HB3 0.22 -0.13 0.06 -0.04 2.70 2.81 1riqA1 LEU 77 H 0.12 0.11 -0.01 -0.55 8.37 8.05 1riqA1 LEU 77 HA 0.14 0.05 0.27 -0.75 4.35 4.05 1riqA1 LEU 77 HB2 0.09 0.02 0.14 -0.04 1.64 1.85 1riqA1 LEU 77 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 1riqA1 LEU 77 HG 0.10 0.04 -0.24 -0.04 1.64 1.49 1riqA1 LEU 77 HD13 0.05 0.00 0.01 -0.04 0.93 0.94 1riqA1 LEU 77 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1riqA1 GLU 78 H 0.07 0.08 -0.35 -0.55 8.60 7.85 1riqA1 GLU 78 HA 0.11 0.09 0.33 -0.75 4.29 4.07 1riqA1 GLU 78 HB2 0.02 0.03 -0.04 -0.04 2.09 2.06 1riqA1 GLU 78 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 1riqA1 GLU 78 HG2 0.04 -0.03 -0.10 -0.04 2.34 2.20 1riqA1 GLU 78 HG3 -0.00 0.03 -0.13 -0.04 2.34 2.20 1riqA1 GLN 79 H 0.02 0.26 -0.24 -0.55 8.47 7.96 1riqA1 GLN 79 HA 0.11 0.13 0.53 -0.75 4.36 4.38 1riqA1 GLN 79 HB2 -0.29 0.12 0.05 -0.04 2.15 1.99 1riqA1 GLN 79 HB3 -0.37 -0.12 -0.02 -0.04 2.02 1.47 1riqA1 GLN 79 HG2 -0.13 0.00 -0.04 -0.04 2.40 2.19 1riqA1 GLN 79 HG3 -0.10 -0.04 -0.09 -0.04 2.39 2.12 1riqA1 GLN 79 HE21 -0.11 0.01 -0.04 -0.04 6.97 6.78 1riqA1 GLN 79 HE22 -0.20 -0.02 -0.05 -0.04 7.69 7.38 1riqA1 VAL 80 H 0.12 0.32 -0.34 -0.55 8.24 7.79 1riqA1 VAL 80 HA 0.13 -0.06 0.24 -0.75 4.13 3.68 1riqA1 VAL 80 HB 0.20 0.15 0.05 -0.04 2.12 2.48 1riqA1 VAL 80 HG13 0.18 0.00 -0.19 -0.04 0.97 0.93 1riqA1 VAL 80 HG23 0.20 0.01 -0.39 -0.04 0.95 0.72 1riqA1 GLY 81 H -0.03 0.13 0.17 -0.55 8.43 8.15 1riqA1 GLY 81 HA2 -0.43 -0.04 0.34 -0.51 4.01 3.38 1riqA1 GLY 81 HA3 -0.55 0.24 0.83 -0.51 4.01 4.02 1riqA1 TYR 82 H 0.01 0.54 -0.20 -0.55 8.29 8.09 1riqA1 TYR 82 HA -0.04 0.11 0.63 -0.75 4.56 4.50 1riqA1 TYR 82 HB2 0.02 0.07 0.06 -0.04 3.06 3.16 1riqA1 TYR 82 HB3 0.12 -0.07 0.10 -0.04 2.98 3.09 1riqA1 TYR 82 HD2 0.06 0.02 -0.07 -0.04 7.15 7.11 1riqA1 TYR 82 HE2 0.07 0.05 -0.03 -0.04 6.85 6.89 1riqA1 THR 83 H 0.10 0.14 -0.03 -0.55 8.28 7.94 1riqA1 THR 83 HA 0.17 0.24 0.82 -0.75 4.39 4.87 1riqA1 THR 83 HB 0.21 0.03 0.13 -0.04 4.32 4.64 1riqA1 THR 83 HG23 0.17 0.08 -0.15 -0.04 1.22 1.28 1riqA1 SER 84 H 0.13 0.22 0.13 -0.55 8.46 8.39 1riqA1 SER 84 HA 0.28 0.23 0.82 -0.75 4.49 5.06 1riqA1 SER 84 HB2 0.19 -0.20 0.29 -0.04 3.95 4.20 1riqA1 SER 84 HB3 0.14 0.08 0.07 -0.04 3.93 4.17 1riqA1 ARG 85 H 0.09 -0.02 -0.16 -0.55 8.46 7.83 1riqA1 ARG 85 HA -0.11 0.20 0.93 -0.75 4.34 4.61 1riqA1 ARG 85 HB2 -0.18 -0.01 -0.05 -0.04 1.90 1.62 1riqA1 ARG 85 HB3 -0.17 0.08 0.07 -0.04 1.80 1.74 1riqA1 ARG 85 HG2 0.01 -0.18 -0.22 -0.04 1.67 1.24 1riqA1 ARG 85 HG3 -0.04 0.07 -0.07 -0.04 1.67 1.60 1riqA1 ARG 85 HD2 -0.05 0.06 -0.04 -0.04 3.22 3.15 1riqA1 ARG 85 HD3 -0.02 0.03 -0.18 -0.04 3.22 3.02 1riqA1 HIS 86 H 0.09 -0.01 -0.13 -0.55 8.41 7.81 1riqA1 HIS 86 HA -0.12 0.23 0.83 -0.75 4.63 4.81 1riqA1 HIS 86 HB2 0.04 -0.05 -0.09 -0.04 3.26 3.11 1riqA1 HIS 86 HB3 0.04 0.09 -0.18 -0.04 3.20 3.10 1riqA1 HIS 86 HD2 0.02 0.05 -0.03 -0.04 6.97 6.97 1riqA1 HIS 86 HE1 0.04 0.01 -0.07 -0.04 7.75 7.68 1riqA1 HIS 87 H 0.06 0.28 0.11 -0.55 8.41 8.32 1riqA1 HIS 87 HA 0.18 0.13 0.77 -0.75 4.63 4.97 1riqA1 HIS 87 HB2 -0.01 0.00 -0.22 -0.04 3.26 3.00 1riqA1 HIS 87 HB3 0.13 0.19 -0.10 -0.04 3.20 3.38 1riqA1 HIS 87 HD2 -0.21 0.05 -0.18 -0.04 6.97 6.58 1riqA1 HIS 87 HE1 -1.11 -0.04 -0.22 -0.04 7.75 6.34 1riqA1 THR 88 H 0.31 0.12 0.09 -0.55 8.28 8.26 1riqA1 THR 88 HA 0.20 0.15 0.70 -0.75 4.39 4.68 1riqA1 THR 88 HB 0.06 -0.00 0.00 -0.04 4.32 4.33 1riqA1 THR 88 HG23 0.08 0.00 -0.05 -0.04 1.22 1.21 1riqA1 PHE 89 H 0.30 0.05 0.16 -0.55 8.34 8.29 1riqA1 PHE 89 HA -0.06 0.51 0.92 -0.75 4.62 5.24 1riqA1 PHE 89 HB2 -0.06 -0.04 -0.00 -0.04 3.15 3.00 1riqA1 PHE 89 HB3 -0.00 -0.07 0.04 -0.04 3.06 2.99 1riqA1 PHE 89 HD2 -0.18 -0.02 -0.18 -0.04 7.28 6.87 1riqA1 PHE 89 HE2 -0.53 -0.02 -0.11 -0.04 7.38 6.67 1riqA1 PHE 89 HZ -1.50 0.00 -0.10 -0.04 7.32 5.68 1riqA1 PHE 90 H -1.16 0.65 0.34 -0.55 8.34 7.62 1riqA1 PHE 90 HA -0.56 0.03 0.45 -0.75 4.62 3.79 1riqA1 PHE 90 HB2 -0.28 -0.12 0.10 -0.04 3.15 2.81 1riqA1 PHE 90 HB3 -0.23 0.10 -0.28 -0.04 3.06 2.61 1riqA1 PHE 90 HD2 -0.12 0.00 -0.38 -0.04 7.28 6.74 1riqA1 PHE 90 HE2 -0.04 0.01 -0.16 -0.04 7.38 7.15 1riqA1 PHE 90 HZ -0.02 0.12 -0.06 -0.04 7.32 7.32 1riqA1 GLU 91 H -0.16 0.06 0.12 -0.55 8.60 8.07 1riqA1 GLU 91 HA -0.40 0.53 0.84 -0.75 4.29 4.50 1riqA1 GLU 91 HB2 -0.11 -0.13 0.11 -0.04 2.09 1.92 1riqA1 GLU 91 HB3 -0.10 0.08 0.01 -0.04 1.99 1.93 1riqA1 GLU 91 HG2 -0.12 0.10 -0.20 -0.04 2.34 2.07 1riqA1 GLU 91 HG3 -0.27 -0.09 -0.22 -0.04 2.34 1.72 1riqA1 LEU 93 HA -0.41 0.02 0.47 -0.75 4.35 3.67 1riqA1 LEU 93 HB2 -1.11 0.02 0.09 -0.04 1.64 0.60 1riqA1 LEU 93 HB3 -2.59 0.02 -0.01 -0.04 1.64 -0.99 1riqA1 LEU 93 HG -0.40 -0.08 -0.18 -0.04 1.64 0.93 1riqA1 LEU 93 HD13 -0.50 0.01 -0.08 -0.04 0.93 0.31 1riqA1 LEU 93 HD23 -0.30 -0.02 0.03 -0.04 0.89 0.55 1riqA1 GLY 94 H -0.12 0.49 0.36 -0.55 8.43 8.62 1riqA1 GLY 94 HA2 -0.10 0.06 0.58 -0.51 4.01 4.04 1riqA1 GLY 94 HA3 -0.25 0.10 0.39 -0.51 4.01 3.74 1riqA1 ASN 95 H -0.42 0.20 0.21 -0.55 8.53 7.97 1riqA1 ASN 95 HA -0.66 0.26 1.03 -0.75 4.76 4.64 1riqA1 ASN 95 HB2 -0.96 0.06 0.06 -0.04 2.88 2.00 1riqA1 ASN 95 HB3 -2.00 0.01 -0.05 -0.04 2.79 0.71 1riqA1 ASN 95 HD21 0.14 -0.03 -0.10 -0.04 7.03 6.99 1riqA1 ASN 95 HD22 0.22 0.04 -0.24 -0.04 7.74 7.73 1riqA1 PHE 96 H -0.15 0.86 0.37 -0.55 8.34 8.87 1riqA1 PHE 96 HA -0.14 0.26 0.96 -0.75 4.62 4.94 1riqA1 PHE 96 HB2 -0.69 -0.08 -0.05 -0.04 3.15 2.28 1riqA1 PHE 96 HB3 -0.43 0.10 0.04 -0.04 3.06 2.73 1riqA1 PHE 96 HD2 -0.08 0.01 -0.19 -0.04 7.28 6.98 1riqA1 PHE 96 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.28 1riqA1 PHE 96 HZ 0.12 -0.04 -0.06 -0.04 7.32 7.30 1riqA1 SER 97 H -0.20 0.59 0.37 -0.55 8.46 8.68 1riqA1 SER 97 HA -0.37 0.27 1.08 -0.75 4.49 4.71 1riqA1 SER 97 HB2 -1.56 -0.03 -0.02 -0.04 3.95 2.30 1riqA1 SER 97 HB3 -0.51 -0.08 0.19 -0.04 3.93 3.49 1riqA1 PHE 98 H -0.13 0.74 0.26 -0.55 8.34 8.66 1riqA1 PHE 98 HA 0.03 0.15 0.88 -0.75 4.62 4.93 1riqA1 PHE 98 HB2 -0.07 0.00 0.28 -0.04 3.15 3.33 1riqA1 PHE 98 HB3 -0.10 0.09 0.06 -0.04 3.06 3.07 1riqA1 PHE 98 HD2 -0.29 0.03 -0.25 -0.04 7.28 6.72 1riqA1 PHE 98 HE2 -0.80 -0.03 -0.26 -0.04 7.38 6.25 1riqA1 PHE 98 HZ -1.27 -0.03 -0.18 -0.04 7.32 5.80 1riqA1 GLY 99 H 0.09 0.28 -0.03 -0.55 8.43 8.23 1riqA1 GLY 99 HA2 0.07 0.18 0.15 -0.51 4.01 3.90 1riqA1 GLY 99 HA3 0.01 0.02 0.42 -0.51 4.01 3.96 1riqA1 ASP 100 H -0.04 -0.07 -0.47 -0.55 8.40 7.28 1riqA1 ASP 100 HA 0.04 0.19 0.77 -0.75 4.63 4.87 1riqA1 ASP 100 HB2 0.04 0.10 -0.04 -0.04 2.71 2.78 1riqA1 ASP 100 HB3 0.02 -0.15 0.18 -0.04 2.70 2.71 1riqA1 TYR 101 H 0.20 0.07 0.08 -0.55 8.29 8.09 1riqA1 TYR 101 HA 0.04 0.07 0.47 -0.75 4.56 4.39 1riqA1 TYR 101 HB2 -0.00 -0.15 0.08 -0.04 3.06 2.95 1riqA1 TYR 101 HB3 0.06 0.05 0.07 -0.04 2.98 3.12 1riqA1 TYR 101 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.03 1riqA1 TYR 101 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 1riqA1 PHE 102 H 0.21 -0.05 0.03 -0.55 8.34 7.97 1riqA1 PHE 102 HA -0.11 0.32 0.64 -0.75 4.62 4.72 1riqA1 PHE 102 HB2 -0.06 0.22 -0.18 -0.04 3.15 3.08 1riqA1 PHE 102 HB3 -0.10 -0.13 0.10 -0.04 3.06 2.89 1riqA1 PHE 102 HD2 -0.11 0.04 -0.07 -0.04 7.28 7.10 1riqA1 PHE 102 HE2 -0.08 0.08 0.06 -0.04 7.38 7.40 1riqA1 PHE 102 HZ -0.10 0.11 -0.06 -0.04 7.32 7.23 1riqA1 LYS 103 H -1.11 0.21 0.08 -0.55 8.42 7.04 1riqA1 LYS 103 HA -0.78 0.13 0.29 -0.75 4.32 3.20 1riqA1 LYS 103 HB2 -0.60 -0.05 0.11 -0.04 1.87 1.28 1riqA1 LYS 103 HB3 -0.77 0.04 -0.11 -0.04 1.79 0.90 1riqA1 LYS 103 HG2 -2.86 0.07 -0.02 -0.04 1.46 -1.39 1riqA1 LYS 103 HG3 -2.19 0.05 0.05 -0.04 1.46 -0.68 1riqA1 LYS 103 HD2 -0.44 -0.01 -0.02 -0.04 1.69 1.18 1riqA1 LYS 103 HD3 -0.63 -0.07 -0.09 -0.04 1.68 0.85 1riqA1 LYS 103 HE2 -0.49 0.05 0.00 -0.04 2.99 2.51 1riqA1 LYS 103 HE3 -0.45 0.11 0.01 -0.04 2.99 2.62 1riqA1 LYS 104 H -0.26 0.12 -0.06 -0.55 8.42 7.66 1riqA1 LYS 104 HA -0.34 0.08 0.35 -0.75 4.32 3.66 1riqA1 LYS 104 HB2 -0.22 0.02 0.10 -0.04 1.87 1.72 1riqA1 LYS 104 HB3 -0.17 -0.07 0.07 -0.04 1.79 1.58 1riqA1 LYS 104 HG2 -0.27 0.04 -0.21 -0.04 1.46 0.97 1riqA1 LYS 104 HG3 -0.44 0.02 0.00 -0.04 1.46 1.00 1riqA1 LYS 104 HD2 -0.25 -0.01 -0.01 -0.04 1.69 1.38 1riqA1 LYS 104 HD3 -0.18 0.01 -0.03 -0.04 1.68 1.43 1riqA1 LYS 104 HE2 -0.29 0.03 -0.05 -0.04 2.99 2.64 1riqA1 LYS 104 HE3 -0.91 0.01 -0.03 -0.04 2.99 2.03 1riqA1 GLU 105 H -0.15 0.04 -0.22 -0.55 8.60 7.72 1riqA1 GLU 105 HA -0.50 0.07 0.36 -0.75 4.29 3.47 1riqA1 GLU 105 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 1riqA1 GLU 105 HB3 -0.91 0.08 -0.04 -0.04 1.99 1.07 1riqA1 GLU 105 HG2 -0.07 0.07 0.01 -0.04 2.34 2.31 1riqA1 GLU 105 HG3 -0.22 0.05 -0.01 -0.04 2.34 2.13 1riqA1 ALA 106 H -0.04 0.54 -0.16 -0.55 8.40 8.20 1riqA1 ALA 106 HA 0.14 0.02 0.32 -0.75 4.34 4.06 1riqA1 ALA 106 HB3 0.08 0.01 -0.03 -0.04 1.41 1.42 1riqA1 ILE 107 H -0.30 0.70 -0.16 -0.55 8.25 7.94 1riqA1 ILE 107 HA -0.39 0.03 0.39 -0.75 4.18 3.45 1riqA1 ILE 107 HB -0.60 0.09 0.07 -0.04 1.89 1.41 1riqA1 ILE 107 HG12 -0.69 0.00 -0.04 -0.04 1.49 0.73 1riqA1 ILE 107 HG13 -0.34 0.03 -0.01 -0.04 1.21 0.85 1riqA1 ILE 107 HG23 -1.85 -0.01 -0.18 -0.04 0.93 -1.15 1riqA1 ILE 107 HD13 -0.79 -0.04 -0.08 -0.04 0.88 -0.06 1riqA1 GLU 108 H -0.29 0.51 -0.08 -0.55 8.60 8.20 1riqA1 GLU 108 HA -0.01 0.04 0.37 -0.75 4.29 3.94 1riqA1 GLU 108 HB2 -0.28 0.04 0.10 -0.04 2.09 1.91 1riqA1 GLU 108 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.93 1riqA1 GLU 108 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.32 1riqA1 GLU 108 HG3 -0.16 0.35 0.05 -0.04 2.34 2.53 1riqA1 TYR 109 H -0.19 0.66 -0.13 -0.55 8.29 8.09 1riqA1 TYR 109 HA 0.17 0.03 0.42 -0.75 4.56 4.43 1riqA1 TYR 109 HB2 0.19 0.08 0.07 -0.04 3.06 3.36 1riqA1 TYR 109 HB3 0.22 -0.04 -0.05 -0.04 2.98 3.07 1riqA1 TYR 109 HD2 0.00 -0.04 -0.12 -0.04 7.15 6.96 1riqA1 TYR 109 HE2 -0.58 -0.03 -0.07 -0.04 6.85 6.14 1riqA1 ALA 110 H 0.05 0.52 -0.15 -0.55 8.40 8.28 1riqA1 ALA 110 HA 0.05 0.01 0.39 -0.75 4.34 4.05 1riqA1 ALA 110 HB3 -0.61 0.02 0.04 -0.04 1.41 0.82 1riqA1 TRP 111 H 0.28 0.60 -0.16 -0.55 7.97 8.14 1riqA1 TRP 111 HA 0.20 0.01 0.34 -0.75 4.62 4.41 1riqA1 TRP 111 HB2 0.10 0.04 0.08 -0.04 3.23 3.42 1riqA1 TRP 111 HB3 0.02 0.07 0.10 -0.04 3.23 3.38 1riqA1 TRP 111 HD1 0.02 0.00 -0.11 -0.04 7.22 7.10 1riqA1 TRP 111 HE1 0.02 0.03 -0.04 -0.04 10.20 10.17 1riqA1 TRP 111 HE3 0.37 -0.02 -0.06 -0.04 7.59 7.84 1riqA1 TRP 111 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.34 1riqA1 TRP 111 HZ3 -0.04 0.01 -0.10 -0.04 7.13 6.96 1riqA1 TRP 111 HH2 -0.04 0.09 -0.02 -0.04 7.19 7.18 1riqA1 GLU 112 H 0.27 0.56 -0.25 -0.55 8.60 8.64 1riqA1 GLU 112 HA -0.03 -0.00 0.38 -0.75 4.29 3.88 1riqA1 GLU 112 HB2 0.24 0.14 0.13 -0.04 2.09 2.56 1riqA1 GLU 112 HB3 0.37 0.07 0.12 -0.04 1.99 2.51 1riqA1 GLU 112 HG2 0.15 -0.04 -0.15 -0.04 2.34 2.26 1riqA1 GLU 112 HG3 0.11 -0.03 0.01 -0.04 2.34 2.39 1riqA1 PHE 113 H 0.07 0.67 -0.10 -0.55 8.34 8.43 1riqA1 PHE 113 HA -0.75 -0.02 0.34 -0.75 4.62 3.43 1riqA1 PHE 113 HB2 -0.91 0.06 0.09 -0.04 3.15 2.34 1riqA1 PHE 113 HB3 0.18 0.08 0.12 -0.04 3.06 3.39 1riqA1 PHE 113 HD2 -0.67 0.02 -0.09 -0.04 7.28 6.51 1riqA1 PHE 113 HE2 -0.11 0.03 -0.23 -0.04 7.38 7.02 1riqA1 PHE 113 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 1riqA1 VAL 114 H 0.15 0.63 -0.13 -0.55 8.24 8.34 1riqA1 VAL 114 HA -0.20 -0.01 0.42 -0.75 4.13 3.59 1riqA1 VAL 114 HB -0.03 0.10 0.09 -0.04 2.12 2.24 1riqA1 VAL 114 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 1riqA1 VAL 114 HG23 0.47 0.00 -0.02 -0.04 0.95 1.37 1riqA1 THR 115 H -0.43 0.58 -0.09 -0.55 8.28 7.80 1riqA1 THR 115 HA -0.34 0.26 0.75 -0.75 4.39 4.30 1riqA1 THR 115 HB -0.43 -0.07 0.02 -0.04 4.32 3.79 1riqA1 THR 115 HG23 -1.30 0.01 -0.05 -0.04 1.22 -0.16 1riqA1 GLU 116 H -0.27 0.64 0.06 -0.55 8.60 8.49 1riqA1 GLU 116 HA -0.15 0.17 0.84 -0.75 4.29 4.40 1riqA1 GLU 116 HB2 -0.10 0.13 0.04 -0.04 2.09 2.12 1riqA1 GLU 116 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.88 1riqA1 GLU 116 HG2 -0.14 -0.02 -0.03 -0.04 2.34 2.11 1riqA1 GLU 116 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.23 1riqA1 VAL 117 H -0.38 0.33 0.01 -0.55 8.24 7.65 1riqA1 VAL 117 HA -0.20 0.17 0.93 -0.75 4.13 4.27 1riqA1 VAL 117 HB -1.07 0.15 0.21 -0.04 2.12 1.37 1riqA1 VAL 117 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.64 1riqA1 VAL 117 HG23 -0.25 -0.00 -0.11 -0.04 0.95 0.55 1riqA1 LEU 118 H -0.62 0.59 0.20 -0.55 8.37 7.99 1riqA1 LEU 118 HA -0.28 0.04 0.43 -0.75 4.35 3.78 1riqA1 LEU 118 HB2 -0.31 0.17 0.17 -0.04 1.64 1.63 1riqA1 LEU 118 HB3 -0.21 -0.01 0.06 -0.04 1.64 1.43 1riqA1 LEU 118 HG -1.13 0.04 -0.06 -0.04 1.64 0.45 1riqA1 LEU 118 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 1riqA1 LEU 118 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 1riqA1 LYS 119 H -0.25 -0.05 -0.65 -0.55 8.42 6.91 1riqA1 LYS 119 HA -0.16 0.28 0.10 -0.75 4.32 3.78 1riqA1 LYS 119 HB2 -0.11 0.25 -0.10 -0.04 1.87 1.88 1riqA1 LYS 119 HB3 -0.09 -0.11 0.14 -0.04 1.79 1.68 1riqA1 LYS 119 HG2 -0.13 0.16 -0.55 -0.04 1.46 0.90 1riqA1 LYS 119 HG3 -0.09 -0.09 -0.14 -0.04 1.46 1.10 1riqA1 LYS 119 HD2 -0.09 -0.08 -0.03 -0.04 1.69 1.45 1riqA1 LYS 119 HD3 -0.13 0.11 -0.15 -0.04 1.68 1.47 1riqA1 LYS 119 HE2 -0.06 -0.11 -0.03 -0.04 2.99 2.74 1riqA1 LYS 119 HE3 -0.07 -0.06 0.01 -0.04 2.99 2.83 1riqA1 LEU 120 H -0.18 0.44 -0.03 -0.55 8.37 8.05 1riqA1 LEU 120 HA -0.08 0.12 0.57 -0.75 4.35 4.21 1riqA1 LEU 120 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.39 1riqA1 LEU 120 HB3 -0.06 0.00 -0.07 -0.04 1.64 1.48 1riqA1 LEU 120 HG -0.11 0.00 -0.11 -0.04 1.64 1.38 1riqA1 LEU 120 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1riqA1 LEU 120 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1riqA1 PRO 121 HA -0.06 0.04 0.45 -0.51 4.44 4.36 1riqA1 PRO 121 HB2 -0.01 -0.14 0.02 -0.04 2.28 2.12 1riqA1 PRO 121 HB3 -0.02 0.08 0.12 -0.04 2.02 2.15 1riqA1 PRO 121 HG2 0.00 -0.06 0.10 -0.04 2.03 2.03 1riqA1 PRO 121 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1riqA1 PRO 121 HD2 -0.03 0.10 0.21 -0.04 3.68 3.91 1riqA1 PRO 121 HD3 -0.04 0.24 0.24 -0.04 3.65 4.05 1riqA1 LYS 122 H -0.04 0.14 0.17 -0.55 8.42 8.14 1riqA1 LYS 122 HA -0.02 0.16 0.35 -0.75 4.32 4.05 1riqA1 LYS 122 HB2 0.39 0.05 0.04 -0.04 1.87 2.31 1riqA1 LYS 122 HB3 0.05 0.06 0.11 -0.04 1.79 1.97 1riqA1 LYS 122 HG2 0.04 -0.08 0.11 -0.04 1.46 1.49 1riqA1 LYS 122 HG3 0.08 0.01 -0.14 -0.04 1.46 1.38 1riqA1 LYS 122 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 1riqA1 LYS 122 HD3 0.18 0.06 -0.04 -0.04 1.68 1.84 1riqA1 LYS 122 HE2 0.14 0.02 -0.01 -0.04 2.99 3.10 1riqA1 LYS 122 HE3 0.20 0.04 0.00 -0.04 2.99 3.19 1riqA1 GLU 123 H 0.02 0.04 -0.14 -0.55 8.60 7.97 1riqA1 GLU 123 HA -0.01 0.16 0.48 -0.75 4.29 4.17 1riqA1 GLU 123 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1riqA1 GLU 123 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1riqA1 GLU 123 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1riqA1 GLU 123 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 1riqA1 LYS 124 H 0.03 0.27 -0.49 -0.55 8.42 7.67 1riqA1 LYS 124 HA 0.13 0.11 0.71 -0.75 4.32 4.52 1riqA1 LYS 124 HB2 0.04 0.13 0.06 -0.04 1.87 2.06 1riqA1 LYS 124 HB3 0.09 0.05 0.23 -0.04 1.79 2.13 1riqA1 LYS 124 HG2 0.04 -0.15 -0.11 -0.04 1.46 1.20 1riqA1 LYS 124 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 1riqA1 LYS 124 HD2 0.07 0.12 0.02 -0.04 1.69 1.86 1riqA1 LYS 124 HD3 0.11 0.01 0.01 -0.04 1.68 1.78 1riqA1 LYS 124 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1riqA1 LYS 124 HE3 0.06 -0.06 -0.04 -0.04 2.99 2.90 1riqA1 LEU 125 H 0.02 0.36 -0.42 -0.55 8.37 7.79 1riqA1 LEU 125 HA 0.15 0.28 1.08 -0.75 4.35 5.10 1riqA1 LEU 125 HB2 0.20 0.10 0.11 -0.04 1.64 2.01 1riqA1 LEU 125 HB3 0.19 -0.04 0.01 -0.04 1.64 1.76 1riqA1 LEU 125 HG 0.00 0.18 -0.22 -0.04 1.64 1.56 1riqA1 LEU 125 HD13 -0.24 -0.03 -0.20 -0.04 0.93 0.41 1riqA1 LEU 125 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1riqA1 TYR 126 H 0.16 0.60 0.37 -0.55 8.29 8.86 1riqA1 TYR 126 HA -0.37 0.31 0.90 -0.75 4.56 4.65 1riqA1 TYR 126 HB2 -0.31 -0.09 -0.09 -0.04 3.06 2.53 1riqA1 TYR 126 HB3 -1.30 -0.02 -0.06 -0.04 2.98 1.55 1riqA1 TYR 126 HD2 -0.58 -0.00 -0.32 -0.04 7.15 6.21 1riqA1 TYR 126 HE2 0.13 0.03 -0.08 -0.04 6.85 6.88 1riqA1 VAL 127 H -0.53 0.56 0.36 -0.55 8.24 8.08 1riqA1 VAL 127 HA -0.20 0.34 1.08 -0.75 4.13 4.60 1riqA1 VAL 127 HB -1.09 0.02 0.07 -0.04 2.12 1.09 1riqA1 VAL 127 HG13 -1.29 -0.01 -0.22 -0.04 0.97 -0.59 1riqA1 VAL 127 HG23 -1.09 -0.01 -0.08 -0.04 0.95 -0.27 1riqA1 SER 128 H 0.04 0.50 0.39 -0.55 8.46 8.84 1riqA1 SER 128 HA 0.19 0.28 1.13 -0.75 4.49 5.34 1riqA1 SER 128 HB2 0.36 -0.01 0.05 -0.04 3.95 4.31 1riqA1 SER 128 HB3 0.62 -0.00 -0.06 -0.04 3.93 4.45 1riqA1 VAL 129 H 0.23 0.64 0.43 -0.55 8.24 8.99 1riqA1 VAL 129 HA 0.29 0.31 0.93 -0.75 4.13 4.90 1riqA1 VAL 129 HB 0.34 -0.07 0.13 -0.04 2.12 2.48 1riqA1 VAL 129 HG13 0.35 -0.01 -0.33 -0.04 0.97 0.95 1riqA1 VAL 129 HG23 0.30 0.01 -0.21 -0.04 0.95 1.02 1riqA1 TYR 130 H 0.41 0.18 0.29 -0.55 8.29 8.62 1riqA1 TYR 130 HA 0.20 0.22 0.67 -0.75 4.56 4.90 1riqA1 TYR 130 HB2 0.30 0.32 0.34 -0.04 3.06 3.97 1riqA1 TYR 130 HB3 0.28 -0.14 0.26 -0.04 2.98 3.33 1riqA1 TYR 130 HD2 0.25 0.07 -0.08 -0.04 7.15 7.35 1riqA1 TYR 130 HE2 0.06 -0.07 -0.09 -0.04 6.85 6.71 1riqA1 LYS 131 H -0.19 0.66 0.28 -0.55 8.42 8.62 1riqA1 LYS 131 HA -0.04 0.07 0.30 -0.75 4.32 3.88 1riqA1 LYS 131 HB2 -0.14 0.02 -0.03 -0.04 1.87 1.68 1riqA1 LYS 131 HB3 -0.09 0.04 -0.13 -0.04 1.79 1.57 1riqA1 LYS 131 HG2 -0.54 0.04 0.06 -0.04 1.46 0.98 1riqA1 LYS 131 HG3 -0.48 -0.01 -0.08 -0.04 1.46 0.84 1riqA1 LYS 131 HD2 -0.11 0.04 -0.07 -0.04 1.69 1.51 1riqA1 LYS 131 HD3 -0.07 0.00 -0.14 -0.04 1.68 1.42 1riqA1 LYS 131 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1riqA1 LYS 131 HE3 -0.01 -0.19 0.05 -0.04 2.99 2.80 1riqA1 ASP 132 H -0.95 0.05 -0.31 -0.55 8.40 6.64 1riqA1 ASP 132 HA -0.07 0.25 0.85 -0.75 4.63 4.91 1riqA1 ASP 132 HB2 0.04 0.01 0.02 -0.04 2.71 2.73 1riqA1 ASP 132 HB3 0.07 0.01 0.14 -0.04 2.70 2.88 1riqA1 ASP 133 H 0.17 0.54 -0.33 -0.55 8.40 8.24 1riqA1 ASP 133 HA 0.25 0.10 0.66 -0.75 4.63 4.88 1riqA1 ASP 133 HB2 0.47 0.02 0.19 -0.04 2.71 3.35 1riqA1 ASP 133 HB3 0.32 0.09 0.30 -0.04 2.70 3.38 1riqA1 GLU 134 H 0.11 0.47 -0.00 -0.55 8.60 8.63 1riqA1 GLU 134 HA 0.10 0.11 0.35 -0.75 4.29 4.10 1riqA1 GLU 134 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1riqA1 GLU 134 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1riqA1 GLU 134 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1riqA1 GLU 134 HG3 0.05 0.18 0.05 -0.04 2.34 2.58 1riqA1 GLU 135 H 0.09 0.11 -0.16 -0.55 8.60 8.09 1riqA1 GLU 135 HA 0.02 0.09 0.37 -0.75 4.29 4.01 1riqA1 GLU 135 HB2 0.04 0.05 0.10 -0.04 2.09 2.23 1riqA1 GLU 135 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1riqA1 GLU 135 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.29 1riqA1 GLU 135 HG3 -0.12 -0.03 -0.16 -0.04 2.34 1.98 1riqA1 ALA 136 H 0.08 0.13 -0.22 -0.55 8.40 7.83 1riqA1 ALA 136 HA -0.13 0.02 0.38 -0.75 4.34 3.86 1riqA1 ALA 136 HB3 0.22 0.05 0.07 -0.04 1.41 1.71 1riqA1 TYR 137 H 0.27 0.41 -0.21 -0.55 8.29 8.21 1riqA1 TYR 137 HA 0.19 0.05 0.28 -0.75 4.56 4.33 1riqA1 TYR 137 HB2 0.10 0.07 0.03 -0.04 3.06 3.22 1riqA1 TYR 137 HB3 0.06 0.07 0.11 -0.04 2.98 3.19 1riqA1 TYR 137 HD2 0.06 0.00 -0.20 -0.04 7.15 6.97 1riqA1 TYR 137 HE2 0.03 0.04 -0.09 -0.04 6.85 6.79 1riqA1 ARG 138 H 0.19 0.59 -0.11 -0.55 8.46 8.58 1riqA1 ARG 138 HA 0.10 0.01 0.36 -0.75 4.34 4.05 1riqA1 ARG 138 HB2 0.10 0.06 0.11 -0.04 1.90 2.13 1riqA1 ARG 138 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 1riqA1 ARG 138 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.52 1riqA1 ARG 138 HG3 0.06 -0.00 0.01 -0.04 1.67 1.69 1riqA1 ARG 138 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 1riqA1 ARG 138 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1riqA1 ILE 139 H -0.05 0.48 -0.20 -0.55 8.25 7.93 1riqA1 ILE 139 HA -0.09 -0.03 0.46 -0.75 4.18 3.77 1riqA1 ILE 139 HB -0.32 0.12 0.13 -0.04 1.89 1.78 1riqA1 ILE 139 HG12 -0.23 -0.04 0.02 -0.04 1.49 1.20 1riqA1 ILE 139 HG13 -0.15 0.15 0.08 -0.04 1.21 1.25 1riqA1 ILE 139 HG23 -0.39 -0.01 -0.11 -0.04 0.93 0.38 1riqA1 ILE 139 HD13 -0.30 -0.04 -0.14 -0.04 0.88 0.36 1riqA1 TRP 140 H -0.01 0.58 -0.09 -0.55 7.97 7.91 1riqA1 TRP 140 HA -0.29 0.00 0.36 -0.75 4.62 3.94 1riqA1 TRP 140 HB2 -0.25 0.12 0.13 -0.04 3.23 3.18 1riqA1 TRP 140 HB3 -0.31 0.02 -0.10 -0.04 3.23 2.80 1riqA1 TRP 140 HD1 -0.03 -0.02 -0.18 -0.04 7.22 6.95 1riqA1 TRP 140 HE1 0.04 -0.01 -0.07 -0.04 10.20 10.12 1riqA1 TRP 140 HE3 -0.55 -0.04 -0.02 -0.04 7.59 6.94 1riqA1 TRP 140 HZ2 -0.04 0.01 -0.11 -0.04 7.44 7.25 1riqA1 TRP 140 HZ3 -0.41 0.02 -0.06 -0.04 7.13 6.63 1riqA1 TRP 140 HH2 0.15 0.00 -0.09 -0.04 7.19 7.21 1riqA1 ASN 141 H -0.14 0.73 -0.03 -0.55 8.53 8.55 1riqA1 ASN 141 HA -0.17 0.31 0.44 -0.75 4.76 4.58 1riqA1 ASN 141 HB2 -0.66 -0.01 0.02 -0.04 2.88 2.19 1riqA1 ASN 141 HB3 -0.17 -0.06 0.03 -0.04 2.79 2.55 1riqA1 ASN 141 HD21 -0.02 -0.21 -0.00 -0.04 7.03 6.76 1riqA1 ASN 141 HD22 -0.14 0.57 0.04 -0.04 7.74 8.17 1riqA1 GLU 142 H -0.04 0.60 -0.00 -0.55 8.60 8.61 1riqA1 GLU 142 HA -0.03 0.19 0.84 -0.75 4.29 4.54 1riqA1 GLU 142 HB2 0.01 0.13 0.15 -0.04 2.09 2.34 1riqA1 GLU 142 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.89 1riqA1 GLU 142 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 1riqA1 GLU 142 HG3 0.02 -0.06 -0.12 -0.04 2.34 2.13 1riqA1 HIS 143 H 0.02 0.27 0.16 -0.55 8.41 8.32 1riqA1 HIS 143 HA -0.08 0.06 0.54 -0.75 4.63 4.39 1riqA1 HIS 143 HB2 -0.12 -0.11 0.14 -0.04 3.26 3.13 1riqA1 HIS 143 HB3 -0.19 0.18 0.25 -0.04 3.20 3.39 1riqA1 HIS 143 HD2 -0.21 0.00 -0.11 -0.04 6.97 6.61 1riqA1 HIS 143 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 1riqA1 ILE 144 H -0.15 0.58 0.09 -0.55 8.25 8.22 1riqA1 ILE 144 HA -0.36 0.06 0.52 -0.75 4.18 3.65 1riqA1 ILE 144 HB -0.29 0.17 0.15 -0.04 1.89 1.88 1riqA1 ILE 144 HG12 -0.34 0.06 -0.11 -0.04 1.49 1.05 1riqA1 ILE 144 HG13 -0.67 -0.04 -0.11 -0.04 1.21 0.34 1riqA1 ILE 144 HG23 -1.39 -0.01 -0.08 -0.04 0.93 -0.59 1riqA1 ILE 144 HD13 -0.26 -0.01 -0.17 -0.04 0.88 0.40 1riqA1 GLY 145 H -0.16 0.08 -0.55 -0.55 8.43 7.26 1riqA1 GLY 145 HA2 -0.10 0.14 0.12 -0.51 4.01 3.66 1riqA1 GLY 145 HA3 -0.10 0.09 0.56 -0.51 4.01 4.05 1riqA1 ILE 146 H -0.23 0.41 -0.02 -0.55 8.25 7.86 1riqA1 ILE 146 HA -0.19 0.08 0.39 -0.75 4.18 3.70 1riqA1 ILE 146 HB -0.26 -0.11 -0.20 -0.04 1.89 1.28 1riqA1 ILE 146 HG12 -0.36 0.06 -0.04 -0.04 1.49 1.12 1riqA1 ILE 146 HG13 -0.55 -0.07 -0.11 -0.04 1.21 0.45 1riqA1 ILE 146 HG23 -0.33 0.05 -0.21 -0.04 0.93 0.40 1riqA1 ILE 146 HD13 -0.91 0.02 -0.14 -0.04 0.88 -0.19 1riqA1 PRO 147 HA -0.06 0.06 0.43 -0.51 4.44 4.35 1riqA1 PRO 147 HB2 -0.08 -0.08 0.06 -0.04 2.28 2.13 1riqA1 PRO 147 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.03 1riqA1 PRO 147 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 1riqA1 PRO 147 HG3 -0.04 0.09 0.10 -0.04 2.03 2.14 1riqA1 PRO 147 HD2 -0.13 0.09 0.20 -0.04 3.68 3.80 1riqA1 PRO 147 HD3 -0.08 0.34 0.30 -0.04 3.65 4.17 1riqA1 SER 148 H -0.01 0.13 0.16 -0.55 8.46 8.19 1riqA1 SER 148 HA -0.02 0.12 0.33 -0.75 4.49 4.17 1riqA1 SER 148 HB2 0.19 0.02 0.07 -0.04 3.95 4.19 1riqA1 SER 148 HB3 0.12 0.03 0.13 -0.04 3.93 4.16 1riqA1 GLU 149 H -0.00 0.02 -0.33 -0.55 8.60 7.74 1riqA1 GLU 149 HA 0.08 0.05 0.34 -0.75 4.29 4.00 1riqA1 GLU 149 HB2 -0.01 0.06 -0.05 -0.04 2.09 2.04 1riqA1 GLU 149 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 1riqA1 GLU 149 HG2 0.03 0.01 0.01 -0.04 2.34 2.36 1riqA1 GLU 149 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1riqA1 ARG 150 H -0.15 0.47 -0.42 -0.55 8.46 7.82 1riqA1 ARG 150 HA -0.25 0.16 0.87 -0.75 4.34 4.36 1riqA1 ARG 150 HB2 -0.39 0.04 0.08 -0.04 1.90 1.59 1riqA1 ARG 150 HB3 -0.88 0.08 0.30 -0.04 1.80 1.25 1riqA1 ARG 150 HG2 -0.68 -0.03 -0.11 -0.04 1.67 0.80 1riqA1 ARG 150 HG3 -0.28 -0.14 -0.08 -0.04 1.67 1.12 1riqA1 ARG 150 HD2 -1.03 0.22 0.03 -0.04 3.22 2.40 1riqA1 ARG 150 HD3 -0.36 -0.02 0.05 -0.04 3.22 2.85 1riqA1 ILE 151 H -0.08 0.52 -0.35 -0.55 8.25 7.80 1riqA1 ILE 151 HA -0.35 0.23 1.01 -0.75 4.18 4.31 1riqA1 ILE 151 HB -0.03 0.02 0.10 -0.04 1.89 1.94 1riqA1 ILE 151 HG12 -0.41 -0.01 -0.19 -0.04 1.49 0.84 1riqA1 ILE 151 HG13 -0.28 0.08 -0.49 -0.04 1.21 0.48 1riqA1 ILE 151 HG23 -0.09 -0.04 -0.27 -0.04 0.93 0.50 1riqA1 ILE 151 HD13 -0.44 -0.02 -0.23 -0.04 0.88 0.14 1riqA1 TRP 152 H -0.06 0.72 0.35 -0.55 7.97 8.43 1riqA1 TRP 152 HA 0.03 0.17 0.93 -0.75 4.62 5.00 1riqA1 TRP 152 HB2 -0.01 -0.05 0.08 -0.04 3.23 3.20 1riqA1 TRP 152 HB3 -0.03 -0.04 -0.05 -0.04 3.23 3.07 1riqA1 TRP 152 HD1 -0.01 0.11 -0.28 -0.04 7.22 7.00 1riqA1 TRP 152 HE1 -0.09 0.06 -0.09 -0.04 10.20 10.03 1riqA1 TRP 152 HE3 -0.36 -0.06 -0.17 -0.04 7.59 6.97 1riqA1 TRP 152 HZ2 -1.44 0.01 -0.11 -0.04 7.44 5.86 1riqA1 TRP 152 HZ3 -1.44 0.01 -0.18 -0.04 7.13 5.48 1riqA1 TRP 152 HH2 -1.14 -0.01 -0.15 -0.04 7.19 5.86 1riqA1 ARG 153 H 0.21 0.21 0.14 -0.55 8.46 8.47 1riqA1 ARG 153 HA 0.19 0.24 0.85 -0.75 4.34 4.87 1riqA1 ARG 153 HB2 0.07 -0.01 0.17 -0.04 1.90 2.10 1riqA1 ARG 153 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 1riqA1 ARG 153 HG2 0.17 0.05 -0.17 -0.04 1.67 1.68 1riqA1 ARG 153 HG3 0.22 0.03 -0.22 -0.04 1.67 1.67 1riqA1 ARG 153 HD2 -0.08 0.01 0.01 -0.04 3.22 3.12 1riqA1 ARG 153 HD3 -0.23 -0.01 -0.06 -0.04 3.22 2.88 1riqA1 LEU 154 H 0.19 0.67 0.30 -0.55 8.37 8.97 1riqA1 LEU 154 HA 0.07 0.22 1.04 -0.75 4.35 4.93 1riqA1 LEU 154 HB2 0.20 0.05 -0.06 -0.04 1.64 1.80 1riqA1 LEU 154 HB3 0.12 -0.12 0.10 -0.04 1.64 1.69 1riqA1 LEU 154 HG 0.22 0.03 -0.30 -0.04 1.64 1.55 1riqA1 LEU 154 HD13 0.16 0.01 -0.11 -0.04 0.93 0.95 1riqA1 LEU 154 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.68 1riqA1 GLY 155 H 0.10 0.14 0.15 -0.55 8.43 8.28 1riqA1 GLY 155 HA2 0.15 0.13 0.50 -0.51 4.01 4.28 1riqA1 GLY 155 HA3 0.12 0.05 0.40 -0.51 4.01 4.07 1riqA1 GLU 156 H 0.25 0.19 0.16 -0.55 8.60 8.65 1riqA1 GLU 156 HA 0.18 0.10 0.32 -0.75 4.29 4.14 1riqA1 GLU 156 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 1riqA1 GLU 156 HB3 -0.00 0.14 0.02 -0.04 1.99 2.10 1riqA1 GLU 156 HG2 0.04 0.02 0.05 -0.04 2.34 2.40 1riqA1 GLU 156 HG3 0.17 -0.08 0.12 -0.04 2.34 2.50 1riqA1 GLU 157 H 0.12 -0.01 -0.21 -0.55 8.60 7.95 1riqA1 GLU 157 HA 0.10 0.19 0.40 -0.75 4.29 4.23 1riqA1 GLU 157 HB2 0.08 -0.09 -0.00 -0.04 2.09 2.03 1riqA1 GLU 157 HB3 0.08 0.07 0.01 -0.04 1.99 2.11 1riqA1 GLU 157 HG2 0.06 -0.09 0.02 -0.04 2.34 2.28 1riqA1 GLU 157 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 1riqA1 ASP 158 H 0.17 0.17 -0.43 -0.55 8.40 7.76 1riqA1 ASP 158 HA 0.14 0.25 0.89 -0.75 4.63 5.16 1riqA1 ASP 158 HB2 0.17 -0.07 -0.01 -0.04 2.71 2.76 1riqA1 ASP 158 HB3 0.17 0.03 -0.08 -0.04 2.70 2.78 1riqA1 ASN 159 H 0.26 0.55 -0.01 -0.55 8.53 8.79 1riqA1 ASN 159 HA 0.18 0.27 0.89 -0.75 4.76 5.34 1riqA1 ASN 159 HB2 0.40 0.03 -0.12 -0.04 2.88 3.14 1riqA1 ASN 159 HB3 0.33 -0.06 0.14 -0.04 2.79 3.16 1riqA1 ASN 159 HD21 0.23 -0.13 -0.41 -0.04 7.03 6.68 1riqA1 ASN 159 HD22 0.21 0.51 -0.19 -0.04 7.74 8.24 1riqA1 PHE 160 H 0.21 0.43 -0.14 -0.55 8.34 8.28 1riqA1 PHE 160 HA -0.02 0.13 0.96 -0.75 4.62 4.93 1riqA1 PHE 160 HB2 -0.37 -0.21 -0.11 -0.04 3.15 2.42 1riqA1 PHE 160 HB3 -0.09 0.07 0.10 -0.04 3.06 3.11 1riqA1 PHE 160 HD2 -0.49 -0.03 -0.12 -0.04 7.28 6.60 1riqA1 PHE 160 HE2 0.03 -0.00 -0.08 -0.04 7.38 7.28 1riqA1 PHE 160 HZ 0.15 -0.00 -0.11 -0.04 7.32 7.32 1riqA1 TRP 161 H -0.18 0.63 0.25 -0.55 7.97 8.13 1riqA1 TRP 161 HA -0.02 0.16 0.79 -0.75 4.62 4.80 1riqA1 TRP 161 HB2 -0.09 -0.04 -0.10 -0.04 3.23 2.97 1riqA1 TRP 161 HB3 -0.19 0.04 -0.02 -0.04 3.23 3.02 1riqA1 TRP 161 HD1 -0.00 -0.01 -0.02 -0.04 7.22 7.15 1riqA1 TRP 161 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.10 1riqA1 TRP 161 HE3 -0.15 -0.05 -0.34 -0.04 7.59 7.02 1riqA1 TRP 161 HZ2 -0.03 -0.02 -0.13 -0.04 7.44 7.22 1riqA1 TRP 161 HZ3 -0.09 0.01 -0.39 -0.04 7.13 6.61 1riqA1 TRP 161 HH2 -0.10 -0.01 -0.17 -0.04 7.19 6.87 1riqA1 GLN 162 H -1.30 0.26 0.09 -0.55 8.47 6.97 1riqA1 GLN 162 HA -0.91 0.20 0.59 -0.75 4.36 3.49 1riqA1 GLN 162 HB2 -0.28 0.24 -0.03 -0.04 2.15 2.05 1riqA1 GLN 162 HB3 -0.17 -0.07 -0.30 -0.04 2.02 1.43 1riqA1 GLN 162 HG2 -0.27 -0.14 -0.15 -0.04 2.40 1.81 1riqA1 GLN 162 HG3 -0.29 0.09 -0.71 -0.04 2.39 1.44 1riqA1 GLN 162 HE21 -0.03 -0.09 -0.17 -0.04 6.97 6.64 1riqA1 GLN 162 HE22 -0.07 -0.08 -0.24 -0.04 7.69 7.26 1riqA1 GLY 164 HA2 -0.09 -0.06 0.25 -0.51 4.01 3.60 1riqA1 GLY 164 HA3 -0.06 -0.09 0.31 -0.51 4.01 3.66 1riqA1 ASP 165 H -0.03 0.03 0.10 -0.55 8.40 7.96 1riqA1 ASP 165 HA -0.03 0.04 0.35 -0.75 4.63 4.23 1riqA1 ASP 165 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.68 1riqA1 ASP 165 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 1riqA1 VAL 166 H -0.02 0.07 -0.13 -0.55 8.24 7.61 1riqA1 VAL 166 HA -0.01 0.25 0.72 -0.75 4.13 4.35 1riqA1 VAL 166 HB 0.01 0.03 0.03 -0.04 2.12 2.14 1riqA1 VAL 166 HG13 0.00 -0.02 -0.28 -0.04 0.97 0.64 1riqA1 VAL 166 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.74 1riqA1 GLY 167 H 0.02 0.64 0.27 -0.55 8.43 8.81 1riqA1 GLY 167 HA2 0.04 -0.05 0.33 -0.51 4.01 3.81 1riqA1 GLY 167 HA3 0.01 0.23 0.88 -0.51 4.01 4.62 1riqA1 PRO 168 HA 0.10 0.31 0.71 -0.51 4.44 5.05 1riqA1 PRO 168 HB2 0.24 0.02 -0.04 -0.04 2.28 2.46 1riqA1 PRO 168 HB3 0.14 0.04 0.12 -0.04 2.02 2.28 1riqA1 PRO 168 HG2 0.14 0.02 0.06 -0.04 2.03 2.21 1riqA1 PRO 168 HG3 0.16 0.04 0.01 -0.04 2.03 2.20 1riqA1 PRO 168 HD2 0.06 0.10 0.26 -0.04 3.68 4.05 1riqA1 PRO 168 HD3 0.09 0.09 0.17 -0.04 3.65 3.95 1riqA1 CYS 169 H 0.15 0.66 0.36 -0.55 8.50 9.13 1riqA1 CYS 169 HA -0.05 0.02 0.40 -0.75 4.58 4.20 1riqA1 CYS 169 HB2 -0.04 0.19 0.27 -0.04 2.97 3.35 1riqA1 CYS 169 HB3 -0.11 0.13 -0.13 -0.04 2.97 2.82 1riqA1 GLY 170 H -0.40 0.60 0.31 -0.55 8.43 8.39 1riqA1 GLY 170 HA2 -0.07 -0.11 0.46 -0.51 4.01 3.79 1riqA1 GLY 170 HA3 -0.02 0.52 0.84 -0.51 4.01 4.84 1riqA1 PRO 171 HA -0.15 0.21 0.89 -0.51 4.44 4.88 1riqA1 PRO 171 HB2 0.37 -0.01 0.23 -0.04 2.28 2.82 1riqA1 PRO 171 HB3 0.40 -0.07 0.23 -0.04 2.02 2.53 1riqA1 PRO 171 HG2 0.42 0.02 0.13 -0.04 2.03 2.57 1riqA1 PRO 171 HG3 0.33 -0.08 0.14 -0.04 2.03 2.38 1riqA1 PRO 171 HD2 0.12 0.32 0.39 -0.04 3.68 4.47 1riqA1 PRO 171 HD3 0.37 0.04 0.25 -0.04 3.65 4.28 1riqA1 SER 172 H 0.09 0.56 0.33 -0.55 8.46 8.90 1riqA1 SER 172 HA -0.48 0.23 1.05 -0.75 4.49 4.54 1riqA1 SER 172 HB2 -0.13 0.03 -0.01 -0.04 3.95 3.80 1riqA1 SER 172 HB3 -0.08 -0.02 -0.17 -0.04 3.93 3.62 1riqA1 SER 173 H -0.30 0.62 0.35 -0.55 8.46 8.58 1riqA1 SER 173 HA 0.14 0.29 0.91 -0.75 4.49 5.07 1riqA1 SER 173 HB2 0.40 -0.09 -0.03 -0.04 3.95 4.19 1riqA1 SER 173 HB3 0.13 -0.06 0.13 -0.04 3.93 4.09 1riqA1 GLU 174 H 0.08 0.17 0.29 -0.55 8.60 8.59 1riqA1 GLU 174 HA -0.08 0.35 1.27 -0.75 4.29 5.08 1riqA1 GLU 174 HB2 -0.10 -0.08 0.05 -0.04 2.09 1.91 1riqA1 GLU 174 HB3 -0.45 0.05 0.03 -0.04 1.99 1.58 1riqA1 GLU 174 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 1riqA1 GLU 174 HG3 0.05 -0.09 -0.20 -0.04 2.34 2.06 1riqA1 ILE 175 H -0.13 0.58 0.44 -0.55 8.25 8.59 1riqA1 ILE 175 HA -0.16 0.29 1.13 -0.75 4.18 4.68 1riqA1 ILE 175 HB 0.19 -0.08 0.17 -0.04 1.89 2.13 1riqA1 ILE 175 HG12 0.01 0.05 -0.06 -0.04 1.49 1.45 1riqA1 ILE 175 HG13 0.10 -0.05 -0.21 -0.04 1.21 1.01 1riqA1 ILE 175 HG23 0.15 0.02 -0.11 -0.04 0.93 0.94 1riqA1 ILE 175 HD13 0.35 -0.01 -0.13 -0.04 0.88 1.06 1riqA1 TYR 176 H 0.09 0.89 0.36 -0.55 8.29 9.09 1riqA1 TYR 176 HA 0.11 0.28 0.89 -0.75 4.56 5.09 1riqA1 TYR 176 HB2 0.02 -0.06 -0.16 -0.04 3.06 2.82 1riqA1 TYR 176 HB3 0.20 -0.00 -0.38 -0.04 2.98 2.76 1riqA1 TYR 176 HD2 -0.01 0.12 -0.48 -0.04 7.15 6.74 1riqA1 TYR 176 HE2 0.15 -0.04 -0.16 -0.04 6.85 6.76 1riqA1 VAL 177 H 0.21 0.54 0.18 -0.55 8.24 8.62 1riqA1 VAL 177 HA 0.16 0.28 1.01 -0.75 4.13 4.83 1riqA1 VAL 177 HB 0.08 -0.02 0.11 -0.04 2.12 2.24 1riqA1 VAL 177 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 1riqA1 VAL 177 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.85 1riqA1 ASP 178 H 0.21 0.93 0.28 -0.55 8.40 9.27 1riqA1 ASP 178 HA -0.03 0.12 0.69 -0.75 4.63 4.66 1riqA1 ASP 178 HB2 0.47 0.01 -0.03 -0.04 2.71 3.12 1riqA1 ASP 178 HB3 0.23 0.02 0.24 -0.04 2.70 3.15 1riqA1 ARG 179 H -0.03 0.84 0.36 -0.55 8.46 9.07 1riqA1 ARG 179 HA 0.07 0.11 0.52 -0.75 4.34 4.28 1riqA1 ARG 179 HB2 0.04 -0.00 0.17 -0.04 1.90 2.07 1riqA1 ARG 179 HB3 0.07 -0.05 0.13 -0.04 1.80 1.91 1riqA1 ARG 179 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 1riqA1 ARG 179 HG3 -0.02 0.16 0.06 -0.04 1.67 1.83 1riqA1 ARG 179 HD2 -0.10 -0.08 0.00 -0.04 3.22 3.00 1riqA1 ARG 179 HD3 -0.25 0.36 0.12 -0.04 3.22 3.41 1riqA1 GLY 180 H -0.01 0.03 -0.31 -0.55 8.43 7.60 1riqA1 GLY 180 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1riqA1 GLY 180 HA3 0.01 0.25 0.90 -0.51 4.01 4.66 1riqA1 GLU 181 H -0.03 0.16 0.13 -0.55 8.60 8.31 1riqA1 GLU 181 HA -0.04 0.10 0.35 -0.75 4.29 3.94 1riqA1 GLU 181 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 1riqA1 GLU 181 HB3 -0.04 0.02 0.08 -0.04 1.99 2.01 1riqA1 GLU 181 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 1riqA1 GLU 181 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1riqA1 GLU 182 H -0.25 0.08 -0.39 -0.55 8.60 7.50 1riqA1 GLU 182 HA -0.19 0.09 0.53 -0.75 4.29 3.97 1riqA1 GLU 182 HB2 -0.32 -0.02 0.11 -0.04 2.09 1.82 1riqA1 GLU 182 HB3 -0.26 -0.05 0.05 -0.04 1.99 1.68 1riqA1 GLU 182 HG2 -1.92 0.08 -0.31 -0.04 2.34 0.15 1riqA1 GLU 182 HG3 -0.74 -0.01 -0.08 -0.04 2.34 1.47 1riqA1 TYR 183 H -0.15 0.45 -0.33 -0.55 8.29 7.71 1riqA1 TYR 183 HA -0.03 0.18 0.90 -0.75 4.56 4.86 1riqA1 TYR 183 HB2 -0.08 0.02 -0.14 -0.04 3.06 2.82 1riqA1 TYR 183 HB3 -0.04 -0.11 -0.21 -0.04 2.98 2.58 1riqA1 TYR 183 HD2 -0.03 -0.02 -0.19 -0.04 7.15 6.86 1riqA1 TYR 183 HE2 -0.01 0.07 -0.06 -0.04 6.85 6.81 1riqA1 GLU 184 H 0.12 0.17 0.08 -0.55 8.60 8.43 1riqA1 GLU 184 HA 0.03 0.26 0.96 -0.75 4.29 4.78 1riqA1 GLU 184 HB2 0.04 -0.02 0.01 -0.04 2.09 2.07 1riqA1 GLU 184 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 1riqA1 GLU 184 HG2 0.02 0.06 -0.58 -0.04 2.34 1.81 1riqA1 GLU 184 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.21 1riqA1 GLY 185 H 0.05 0.19 0.12 -0.55 8.43 8.25 1riqA1 GLY 185 HA2 0.06 0.11 0.33 -0.51 4.01 4.00 1riqA1 GLY 185 HA3 0.03 0.02 0.39 -0.51 4.01 3.95 1riqA1 ASP 186 H 0.05 0.14 0.18 -0.55 8.40 8.22 1riqA1 ASP 186 HA 0.13 0.21 0.40 -0.75 4.63 4.62 1riqA1 ASP 186 HB2 0.10 0.06 0.12 -0.04 2.71 2.95 1riqA1 ASP 186 HB3 0.08 -0.02 0.12 -0.04 2.70 2.83 1riqA1 GLU 187 H 0.04 0.30 -0.29 -0.55 8.60 8.09 1riqA1 GLU 187 HA -0.02 0.12 0.56 -0.75 4.29 4.20 1riqA1 GLU 187 HB2 0.03 0.12 0.13 -0.04 2.09 2.33 1riqA1 GLU 187 HB3 -0.05 -0.00 -0.03 -0.04 1.99 1.87 1riqA1 GLU 187 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.21 1riqA1 GLU 187 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1riqA1 ARG 188 H 0.00 0.26 -0.58 -0.55 8.46 7.59 1riqA1 ARG 188 HA -0.01 0.11 0.50 -0.75 4.34 4.19 1riqA1 ARG 188 HB2 -0.03 -0.02 -0.59 -0.04 1.90 1.22 1riqA1 ARG 188 HB3 -0.23 0.03 -0.21 -0.04 1.80 1.34 1riqA1 ARG 188 HG2 -1.13 0.00 -0.43 -0.04 1.67 0.07 1riqA1 ARG 188 HG3 -0.22 -0.12 -0.07 -0.04 1.67 1.23 1riqA1 ARG 188 HD2 -0.12 0.25 -0.20 -0.04 3.22 3.11 1riqA1 ARG 188 HD3 -0.27 -0.06 -0.13 -0.04 3.22 2.72 1riqA1 TYR 189 H 0.05 0.48 -0.13 -0.55 8.29 8.14 1riqA1 TYR 189 HA 0.11 0.24 0.58 -0.75 4.56 4.74 1riqA1 TYR 189 HB2 0.06 -0.05 0.04 -0.04 3.06 3.07 1riqA1 TYR 189 HB3 0.15 -0.01 -0.10 -0.04 2.98 2.98 1riqA1 TYR 189 HD2 -0.11 0.03 -0.17 -0.04 7.15 6.87 1riqA1 TYR 189 HE2 -0.19 -0.00 -0.10 -0.04 6.85 6.52 1riqA1 LEU 190 H 0.12 0.57 -0.09 -0.55 8.37 8.43 1riqA1 LEU 190 HA 0.15 0.18 0.59 -0.75 4.35 4.52 1riqA1 LEU 190 HB2 0.00 0.10 -0.04 -0.04 1.64 1.67 1riqA1 LEU 190 HB3 0.05 -0.05 0.09 -0.04 1.64 1.69 1riqA1 LEU 190 HG 0.03 0.12 -0.21 -0.04 1.64 1.54 1riqA1 LEU 190 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1riqA1 LEU 190 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1riqA1 GLU 191 H 0.21 0.13 0.21 -0.55 8.60 8.60 1riqA1 GLU 191 HA -0.10 0.12 0.50 -0.75 4.29 4.06 1riqA1 GLU 191 HB2 0.19 -0.03 0.08 -0.04 2.09 2.29 1riqA1 GLU 191 HB3 0.08 -0.03 0.14 -0.04 1.99 2.14 1riqA1 GLU 191 HG2 -0.04 0.02 -0.34 -0.04 2.34 1.95 1riqA1 GLU 191 HG3 -0.23 -0.04 -0.05 -0.04 2.34 1.98 1riqA1 ILE 192 H -0.01 0.66 0.46 -0.55 8.25 8.81 1riqA1 ILE 192 HA 0.01 0.22 1.07 -0.75 4.18 4.73 1riqA1 ILE 192 HB 0.04 -0.04 0.06 -0.04 1.89 1.90 1riqA1 ILE 192 HG12 0.09 0.08 -0.11 -0.04 1.49 1.51 1riqA1 ILE 192 HG13 0.21 -0.01 -0.16 -0.04 1.21 1.20 1riqA1 ILE 192 HG23 0.03 0.05 -0.17 -0.04 0.93 0.80 1riqA1 ILE 192 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.81 1riqA1 TRP 193 H 0.11 0.16 0.27 -0.55 7.97 7.96 1riqA1 TRP 193 HA -0.02 0.32 0.74 -0.75 4.62 4.91 1riqA1 TRP 193 HB2 0.07 0.03 -0.31 -0.04 3.23 2.98 1riqA1 TRP 193 HB3 0.07 -0.10 0.04 -0.04 3.23 3.19 1riqA1 TRP 193 HD1 -0.01 0.02 0.18 -0.04 7.22 7.37 1riqA1 TRP 193 HE1 0.01 -0.11 -0.01 -0.04 10.20 10.04 1riqA1 TRP 193 HE3 0.22 0.01 -0.07 -0.04 7.59 7.70 1riqA1 TRP 193 HZ2 0.20 -0.05 -0.10 -0.04 7.44 7.46 1riqA1 TRP 193 HZ3 0.36 0.05 0.05 -0.04 7.13 7.55 1riqA1 TRP 193 HH2 0.36 0.01 -0.11 -0.04 7.19 7.41 1riqA1 ASN 194 H 0.43 0.65 0.27 -0.55 8.53 9.34 1riqA1 ASN 194 HA -0.00 0.16 1.05 -0.75 4.76 5.21 1riqA1 ASN 194 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 1riqA1 ASN 194 HB3 0.06 0.03 0.15 -0.04 2.79 2.99 1riqA1 ASN 194 HD21 -0.06 -0.01 -0.18 -0.04 7.03 6.74 1riqA1 ASN 194 HD22 -0.04 -0.00 -0.12 -0.04 7.74 7.54 1riqA1 LEU 195 H -0.17 0.74 0.35 -0.55 8.37 8.75 1riqA1 LEU 195 HA -0.25 0.16 1.05 -0.75 4.35 4.55 1riqA1 LEU 195 HB2 -0.41 -0.07 0.18 -0.04 1.64 1.30 1riqA1 LEU 195 HB3 -0.29 -0.02 -0.01 -0.04 1.64 1.28 1riqA1 LEU 195 HG -0.25 0.12 -0.07 -0.04 1.64 1.40 1riqA1 LEU 195 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.68 1riqA1 LEU 195 HD23 -0.93 0.01 -0.21 -0.04 0.89 -0.28 1riqA1 VAL 196 H -0.34 0.88 0.41 -0.55 8.24 8.64 1riqA1 VAL 196 HA -0.49 0.09 0.94 -0.75 4.13 3.91 1riqA1 VAL 196 HB -0.58 0.07 0.18 -0.04 2.12 1.74 1riqA1 VAL 196 HG13 -0.85 -0.01 -0.22 -0.04 0.97 -0.14 1riqA1 VAL 196 HG23 -0.54 -0.01 -0.16 -0.04 0.95 0.20 1riqA1 PHE 197 H -0.32 0.63 0.24 -0.55 8.34 8.33 1riqA1 PHE 197 HA -0.11 0.23 0.80 -0.75 4.62 4.78 1riqA1 PHE 197 HB2 -0.09 0.07 0.18 -0.04 3.15 3.27 1riqA1 PHE 197 HB3 -0.40 -0.07 0.07 -0.04 3.06 2.62 1riqA1 PHE 197 HD2 -0.21 0.04 -0.20 -0.04 7.28 6.87 1riqA1 PHE 197 HE2 -0.12 -0.02 -0.15 -0.04 7.38 7.04 1riqA1 PHE 197 HZ -0.11 0.01 -0.08 -0.04 7.32 7.10 1riqA1 GLN 199 HA -0.17 -0.13 0.39 -0.75 4.36 3.70 1riqA1 GLN 199 HB2 0.15 -0.01 -0.44 -0.04 2.15 1.81 1riqA1 GLN 199 HB3 -0.57 -0.02 0.18 -0.04 2.02 1.57 1riqA1 GLN 199 HG2 -0.84 -0.02 -0.06 -0.04 2.40 1.44 1riqA1 GLN 199 HG3 -0.24 -0.02 0.06 -0.04 2.39 2.16 1riqA1 GLN 199 HE21 0.11 -0.08 0.02 -0.04 6.97 6.98 1riqA1 GLN 199 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 1riqA1 TYR 200 H 0.09 0.82 0.48 -0.55 8.29 9.13 1riqA1 TYR 200 HA 0.06 0.15 1.21 -0.75 4.56 5.23 1riqA1 TYR 200 HB2 0.14 0.00 -0.12 -0.04 3.06 3.05 1riqA1 TYR 200 HB3 0.10 -0.08 -0.01 -0.04 2.98 2.94 1riqA1 TYR 200 HD2 0.18 0.03 -0.23 -0.04 7.15 7.09 1riqA1 TYR 200 HE2 0.23 -0.04 -0.03 -0.04 6.85 6.97 1riqA1 ASN 201 H 0.20 0.55 0.33 -0.55 8.53 9.07 1riqA1 ASN 201 HA 0.10 0.20 0.63 -0.75 4.76 4.94 1riqA1 ASN 201 HB2 0.08 0.04 -0.09 -0.04 2.88 2.87 1riqA1 ASN 201 HB3 0.08 0.00 0.06 -0.04 2.79 2.89 1riqA1 ASN 201 HD21 0.05 -0.05 -0.08 -0.04 7.03 6.91 1riqA1 ASN 201 HD22 0.06 0.04 -0.19 -0.04 7.74 7.61 1riqA1 ARG 202 H 0.06 0.83 0.11 -0.55 8.46 8.91 1riqA1 ARG 202 HA 0.04 0.19 0.70 -0.75 4.34 4.52 1riqA1 ARG 202 HB2 0.05 -0.04 -0.10 -0.04 1.90 1.77 1riqA1 ARG 202 HB3 0.02 0.14 0.07 -0.04 1.80 1.99 1riqA1 ARG 202 HG2 0.01 0.07 -0.15 -0.04 1.67 1.55 1riqA1 ARG 202 HG3 0.01 -0.13 -0.20 -0.04 1.67 1.31 1riqA1 ARG 202 HD2 -0.00 0.19 -0.06 -0.04 3.22 3.30 1riqA1 ARG 202 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.16 1riqA1 ASP 203 H 0.02 0.56 0.20 -0.55 8.40 8.63 1riqA1 ASP 203 HA 0.02 0.15 0.59 -0.75 4.63 4.64 1riqA1 ASP 203 HB2 0.01 -0.10 0.20 -0.04 2.71 2.78 1riqA1 ASP 203 HB3 0.02 0.14 0.10 -0.04 2.70 2.92 1riqA1 GLU 204 H 0.01 0.17 0.16 -0.55 8.60 8.39 1riqA1 GLU 204 HA 0.01 0.17 0.37 -0.75 4.29 4.08 1riqA1 GLU 204 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1riqA1 GLU 204 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1riqA1 GLU 204 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 1riqA1 GLU 204 HG3 0.01 0.03 -0.19 -0.04 2.34 2.14 1riqA1 ASN 205 H 0.00 -0.05 -0.51 -0.55 8.53 7.43 1riqA1 ASN 205 HA 0.00 0.26 0.91 -0.75 4.76 5.18 1riqA1 ASN 205 HB2 0.00 -0.07 0.01 -0.04 2.88 2.78 1riqA1 ASN 205 HB3 -0.00 0.04 0.12 -0.04 2.79 2.90 1riqA1 ASN 205 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1riqA1 ASN 205 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1riqA1 GLY 206 H 0.00 0.52 -0.17 -0.55 8.43 8.24 1riqA1 GLY 206 HA2 -0.01 0.14 0.26 -0.51 4.01 3.90 1riqA1 GLY 206 HA3 -0.01 0.12 0.59 -0.51 4.01 4.20 1riqA1 VAL 207 H -0.00 -0.09 -0.20 -0.55 8.24 7.40 1riqA1 VAL 207 HA -0.02 0.15 0.70 -0.75 4.13 4.20 1riqA1 VAL 207 HB 0.00 -0.09 0.05 -0.04 2.12 2.04 1riqA1 VAL 207 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 1riqA1 VAL 207 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 1riqA1 LEU 208 H -0.04 0.13 0.21 -0.55 8.37 8.11 1riqA1 LEU 208 HA 0.03 0.39 0.91 -0.75 4.35 4.92 1riqA1 LEU 208 HB2 -0.17 -0.06 0.12 -0.04 1.64 1.49 1riqA1 LEU 208 HB3 -0.23 0.01 -0.09 -0.04 1.64 1.30 1riqA1 LEU 208 HG 0.05 0.06 -0.22 -0.04 1.64 1.48 1riqA1 LEU 208 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.65 1riqA1 LEU 208 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.60 1riqA1 THR 209 H 0.10 0.50 0.37 -0.55 8.28 8.71 1riqA1 THR 209 HA 0.08 0.14 0.77 -0.75 4.39 4.63 1riqA1 THR 209 HB 0.05 0.07 0.08 -0.04 4.32 4.48 1riqA1 THR 209 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 1riqA1 PRO 210 HA 0.17 0.23 0.73 -0.51 4.44 5.06 1riqA1 PRO 210 HB2 0.03 0.00 0.03 -0.04 2.28 2.31 1riqA1 PRO 210 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1riqA1 PRO 210 HG2 0.12 -0.00 0.08 -0.04 2.03 2.18 1riqA1 PRO 210 HG3 0.35 0.01 0.03 -0.04 2.03 2.38 1riqA1 PRO 210 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 1riqA1 PRO 210 HD3 0.13 0.11 0.19 -0.04 3.65 4.04 1riqA1 LEU 211 H -0.03 0.69 0.31 -0.55 8.37 8.79 1riqA1 LEU 211 HA 0.00 0.07 0.49 -0.75 4.35 4.17 1riqA1 LEU 211 HB2 -0.06 -0.01 -0.09 -0.04 1.64 1.43 1riqA1 LEU 211 HB3 0.00 -0.03 -0.13 -0.04 1.64 1.44 1riqA1 LEU 211 HG 0.05 -0.04 -0.42 -0.04 1.64 1.19 1riqA1 LEU 211 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 1riqA1 LEU 211 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 1riqA1 PRO 212 HA -0.19 0.05 0.44 -0.51 4.44 4.23 1riqA1 PRO 212 HB2 -0.48 0.02 0.02 -0.04 2.28 1.81 1riqA1 PRO 212 HB3 -0.15 -0.02 0.11 -0.04 2.02 1.92 1riqA1 PRO 212 HG2 -0.11 0.04 0.07 -0.04 2.03 1.99 1riqA1 PRO 212 HG3 -0.06 0.02 0.07 -0.04 2.03 2.02 1riqA1 PRO 212 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 1riqA1 PRO 212 HD3 -0.04 0.15 0.18 -0.04 3.65 3.90 1riqA1 HIS 213 H -0.08 0.10 -0.32 -0.55 8.41 7.57 1riqA1 HIS 213 HA -0.08 0.24 0.90 -0.75 4.63 4.93 1riqA1 HIS 213 HB2 0.01 -0.03 0.14 -0.04 3.26 3.35 1riqA1 HIS 213 HB3 -0.00 0.03 0.12 -0.04 3.20 3.30 1riqA1 HIS 213 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.88 1riqA1 HIS 213 HE1 -0.01 -0.06 0.00 -0.04 7.75 7.64 1riqA1 PRO 214 HA -0.13 0.07 0.51 -0.51 4.44 4.38 1riqA1 PRO 214 HB2 -1.58 -0.02 0.03 -0.04 2.28 0.67 1riqA1 PRO 214 HB3 -0.72 0.06 0.16 -0.04 2.02 1.47 1riqA1 PRO 214 HG2 -0.55 0.02 -0.01 -0.04 2.03 1.45 1riqA1 PRO 214 HG3 -0.77 -0.04 0.04 -0.04 2.03 1.22 1riqA1 PRO 214 HD2 -0.16 0.16 0.10 -0.04 3.68 3.73 1riqA1 PRO 214 HD3 -0.26 0.30 -0.10 -0.04 3.65 3.55 1riqA1 ASN 215 H 0.07 0.18 0.28 -0.55 8.53 8.51 1riqA1 ASN 215 HA 0.08 0.13 1.05 -0.75 4.76 5.26 1riqA1 ASN 215 HB2 0.12 -0.04 0.06 -0.04 2.88 2.97 1riqA1 ASN 215 HB3 0.40 0.17 0.27 -0.04 2.79 3.59 1riqA1 ASN 215 HD21 0.28 0.19 0.12 -0.04 7.03 7.58 1riqA1 ASN 215 HD22 0.29 -0.07 0.07 -0.04 7.74 7.98 1riqA1 ILE 216 H 0.02 0.48 0.42 -0.55 8.25 8.62 1riqA1 ILE 216 HA 0.01 0.33 1.09 -0.75 4.18 4.86 1riqA1 ILE 216 HB -0.29 -0.10 0.08 -0.04 1.89 1.54 1riqA1 ILE 216 HG12 0.06 0.06 -0.35 -0.04 1.49 1.21 1riqA1 ILE 216 HG13 -0.13 -0.03 -0.25 -0.04 1.21 0.76 1riqA1 ILE 216 HG23 0.00 0.02 -0.18 -0.04 0.93 0.72 1riqA1 ILE 216 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1riqA1 ASP 217 H -0.17 0.59 0.32 -0.55 8.40 8.60 1riqA1 ASP 217 HA 0.15 0.13 0.82 -0.75 4.63 4.98 1riqA1 ASP 217 HB2 -0.29 0.05 -0.04 -0.04 2.71 2.38 1riqA1 ASP 217 HB3 -0.51 -0.01 -0.01 -0.04 2.70 2.14 1riqA1 THR 218 H -0.20 0.32 0.31 -0.55 8.28 8.15 1riqA1 THR 218 HA -0.04 0.29 1.25 -0.75 4.39 5.14 1riqA1 THR 218 HB 0.37 0.06 0.18 -0.04 4.32 4.89 1riqA1 THR 218 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.04 1riqA1 GLY 219 H 0.31 0.48 0.33 -0.55 8.43 9.01 1riqA1 GLY 219 HA2 -0.00 0.47 0.76 -0.51 4.01 4.72 1riqA1 GLY 219 HA3 0.06 -0.04 0.24 -0.51 4.01 3.76 1riqA1 GLY 221 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 1riqA1 GLY 221 HA3 -0.09 -0.10 0.23 -0.51 4.01 3.55 1riqA1 LEU 222 H -0.09 0.74 0.36 -0.55 8.37 8.84 1riqA1 LEU 222 HA -0.14 0.12 0.46 -0.75 4.35 4.04 1riqA1 LEU 222 HB2 -0.13 0.11 0.05 -0.04 1.64 1.62 1riqA1 LEU 222 HB3 -0.09 -0.13 0.19 -0.04 1.64 1.57 1riqA1 LEU 222 HG -0.06 -0.09 -0.19 -0.04 1.64 1.26 1riqA1 LEU 222 HD13 -0.07 0.04 0.02 -0.04 0.93 0.88 1riqA1 LEU 222 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1riqA1 GLU 223 H -0.09 0.12 0.03 -0.55 8.60 8.12 1riqA1 GLU 223 HA -0.09 0.01 0.41 -0.75 4.29 3.87 1riqA1 GLU 223 HB2 -0.11 0.03 0.07 -0.04 2.09 2.04 1riqA1 GLU 223 HB3 -0.12 0.04 0.05 -0.04 1.99 1.91 1riqA1 GLU 223 HG2 -0.51 0.09 0.03 -0.04 2.34 1.91 1riqA1 GLU 223 HG3 -0.17 -0.00 0.04 -0.04 2.34 2.16 1riqA1 ARG 224 H -0.07 0.12 -0.33 -0.55 8.46 7.63 1riqA1 ARG 224 HA -0.04 -0.01 0.37 -0.75 4.34 3.90 1riqA1 ARG 224 HB2 -0.07 -0.07 0.09 -0.04 1.90 1.81 1riqA1 ARG 224 HB3 -0.07 0.23 0.12 -0.04 1.80 2.05 1riqA1 ARG 224 HG2 -0.03 0.02 -0.17 -0.04 1.67 1.44 1riqA1 ARG 224 HG3 -0.04 -0.11 0.02 -0.04 1.67 1.50 1riqA1 ARG 224 HD2 -0.03 0.19 0.09 -0.04 3.22 3.42 1riqA1 ARG 224 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1riqA1 ILE 225 H -0.08 0.56 -0.00 -0.55 8.25 8.18 1riqA1 ILE 225 HA -0.04 0.06 0.49 -0.75 4.18 3.93 1riqA1 ILE 225 HB -0.09 0.14 0.15 -0.04 1.89 2.06 1riqA1 ILE 225 HG12 -0.04 -0.00 -0.01 -0.04 1.49 1.40 1riqA1 ILE 225 HG13 -0.05 -0.04 -0.09 -0.04 1.21 0.98 1riqA1 ILE 225 HG23 -0.10 0.02 0.09 -0.04 0.93 0.91 1riqA1 ILE 225 HD13 -0.03 -0.01 0.07 -0.04 0.88 0.87 1riqA1 ALA 226 H -0.06 0.48 -0.22 -0.55 8.40 8.06 1riqA1 ALA 226 HA -0.04 0.08 0.40 -0.75 4.34 4.02 1riqA1 ALA 226 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.44 1riqA1 SER 227 H -0.04 0.45 -0.17 -0.55 8.46 8.16 1riqA1 SER 227 HA -0.03 -0.06 0.36 -0.75 4.49 4.01 1riqA1 SER 227 HB2 -0.02 -0.07 -0.15 -0.04 3.95 3.66 1riqA1 SER 227 HB3 -0.02 -0.06 -0.02 -0.04 3.93 3.79 1riqA1 VAL 228 H -0.03 0.31 -0.37 -0.55 8.24 7.60 1riqA1 VAL 228 HA -0.03 0.07 0.50 -0.75 4.13 3.92 1riqA1 VAL 228 HB -0.03 0.13 0.20 -0.04 2.12 2.39 1riqA1 VAL 228 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1riqA1 VAL 228 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1riqA1 LEU 229 H -0.04 0.43 0.06 -0.55 8.37 8.28 1riqA1 LEU 229 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1riqA1 LEU 229 HB2 -0.04 0.04 0.17 -0.04 1.64 1.76 1riqA1 LEU 229 HB3 -0.05 0.07 0.13 -0.04 1.64 1.75 1riqA1 LEU 229 HG -0.05 0.18 0.11 -0.04 1.64 1.83 1riqA1 LEU 229 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.78 1riqA1 LEU 229 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1riqA1 GLN 230 H -0.03 0.39 -0.26 -0.55 8.47 8.02 1riqA1 GLN 230 HA -0.03 0.17 0.73 -0.75 4.36 4.47 1riqA1 GLN 230 HB2 -0.03 0.00 0.07 -0.04 2.15 2.15 1riqA1 GLN 230 HB3 -0.03 -0.11 0.12 -0.04 2.02 1.96 1riqA1 GLN 230 HG2 -0.03 -0.03 -0.05 -0.04 2.40 2.25 1riqA1 GLN 230 HG3 -0.03 0.24 0.03 -0.04 2.39 2.59 1riqA1 GLN 230 HE21 -0.05 -0.39 0.14 -0.04 6.97 6.63 1riqA1 GLN 230 HE22 -0.04 0.38 0.13 -0.04 7.69 8.11 1riqA1 GLY 231 H -0.02 0.44 -0.44 -0.55 8.43 7.86 1riqA1 GLY 231 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 1riqA1 GLY 231 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 1riqA1 LYS 232 H -0.02 0.57 0.05 -0.55 8.42 8.47 1riqA1 LYS 232 HA -0.01 0.15 0.86 -0.75 4.32 4.56 1riqA1 LYS 232 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.83 1riqA1 LYS 232 HB3 -0.01 -0.16 0.09 -0.04 1.79 1.66 1riqA1 LYS 232 HG2 -0.03 0.07 -0.30 -0.04 1.46 1.16 1riqA1 LYS 232 HG3 -0.04 -0.09 -0.30 -0.04 1.46 0.99 1riqA1 LYS 232 HD2 -0.09 -0.12 -0.02 -0.04 1.69 1.42 1riqA1 LYS 232 HD3 -0.05 0.16 -0.25 -0.04 1.68 1.51 1riqA1 LYS 232 HE2 -0.06 0.09 -0.03 -0.04 2.99 2.95 1riqA1 LYS 232 HE3 -0.12 0.14 0.01 -0.04 2.99 2.98 1riqA1 ASN 233 H 0.02 0.12 0.10 -0.55 8.53 8.23 1riqA1 ASN 233 HA -0.08 0.30 0.85 -0.75 4.76 5.08 1riqA1 ASN 233 HB2 0.07 0.06 -0.03 -0.04 2.88 2.95 1riqA1 ASN 233 HB3 0.06 -0.05 0.08 -0.04 2.79 2.84 1riqA1 ASN 233 HD21 0.12 -0.03 0.03 -0.04 7.03 7.11 1riqA1 ASN 233 HD22 0.12 -0.02 0.02 -0.04 7.74 7.82 1riqA1 SER 234 H 0.02 0.23 -0.26 -0.55 8.46 7.91 1riqA1 SER 234 HA 0.08 0.16 0.59 -0.75 4.49 4.58 1riqA1 SER 234 HB2 0.15 0.17 -0.13 -0.04 3.95 4.10 1riqA1 SER 234 HB3 0.16 -0.04 -0.07 -0.04 3.93 3.94 1riqA1 ASN 235 H 0.09 0.69 0.26 -0.55 8.53 9.03 1riqA1 ASN 235 HA -0.00 0.14 0.45 -0.75 4.76 4.59 1riqA1 ASN 235 HB2 -0.10 0.07 0.00 -0.04 2.88 2.80 1riqA1 ASN 235 HB3 0.06 -0.08 -0.03 -0.04 2.79 2.70 1riqA1 ASN 235 HD21 -0.04 0.05 0.03 -0.04 7.03 7.03 1riqA1 ASN 235 HD22 0.10 -0.00 -0.12 -0.04 7.74 7.67 1riqA1 PHE 236 H 0.32 0.11 -0.19 -0.55 8.34 8.02 1riqA1 PHE 236 HA 0.11 0.12 0.41 -0.75 4.62 4.51 1riqA1 PHE 236 HB2 0.08 -0.01 0.00 -0.04 3.15 3.19 1riqA1 PHE 236 HB3 0.01 0.02 0.05 -0.04 3.06 3.09 1riqA1 PHE 236 HD2 0.04 -0.04 0.04 -0.04 7.28 7.27 1riqA1 PHE 236 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 1riqA1 PHE 236 HZ -0.03 0.07 0.02 -0.04 7.32 7.34 1riqA1 GLU 237 H 0.12 0.30 -0.62 -0.55 8.60 7.85 1riqA1 GLU 237 HA 0.13 0.19 0.89 -0.75 4.29 4.74 1riqA1 GLU 237 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 1riqA1 GLU 237 HB3 -0.16 0.05 0.12 -0.04 1.99 1.96 1riqA1 GLU 237 HG2 -0.08 0.04 -0.04 -0.04 2.34 2.22 1riqA1 GLU 237 HG3 0.19 -0.11 -0.24 -0.04 2.34 2.14 1riqA1 ILE 238 H 0.03 0.26 -0.22 -0.55 8.25 7.77 1riqA1 ILE 238 HA -0.02 0.22 0.48 -0.75 4.18 4.10 1riqA1 ILE 238 HB -0.04 -0.11 0.11 -0.04 1.89 1.82 1riqA1 ILE 238 HG12 -0.02 0.32 0.11 -0.04 1.49 1.86 1riqA1 ILE 238 HG13 -0.02 -0.31 -0.22 -0.04 1.21 0.62 1riqA1 ILE 238 HG23 -0.03 0.07 -0.00 -0.04 0.93 0.93 1riqA1 ILE 238 HD13 -0.07 0.02 0.06 -0.04 0.88 0.85 1riqA1 ASP 239 H -0.02 0.20 0.18 -0.55 8.40 8.22 1riqA1 ASP 239 HA 0.04 0.14 0.38 -0.75 4.63 4.43 1riqA1 ASP 239 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1riqA1 ASP 239 HB3 -0.02 0.12 0.17 -0.04 2.70 2.94 1riqA1 ILE 240 H -0.05 0.02 -0.15 -0.55 8.25 7.52 1riqA1 ILE 240 HA -0.01 0.24 0.67 -0.75 4.18 4.32 1riqA1 ILE 240 HB -0.00 0.09 0.17 -0.04 1.89 2.11 1riqA1 ILE 240 HG12 -0.08 -0.13 0.02 -0.04 1.49 1.26 1riqA1 ILE 240 HG13 -0.04 0.09 -0.24 -0.04 1.21 0.98 1riqA1 ILE 240 HG23 -0.33 -0.02 0.04 -0.04 0.93 0.58 1riqA1 ILE 240 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 1riqA1 ILE 241 H 0.05 0.40 -0.38 -0.55 8.25 7.76 1riqA1 ILE 241 HA 0.04 0.24 1.08 -0.75 4.18 4.78 1riqA1 ILE 241 HB 0.03 0.04 0.00 -0.04 1.89 1.92 1riqA1 ILE 241 HG12 -0.03 0.08 -0.09 -0.04 1.49 1.41 1riqA1 ILE 241 HG13 -0.04 -0.17 -0.43 -0.04 1.21 0.52 1riqA1 ILE 241 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 1riqA1 ILE 241 HD13 -0.23 0.05 -0.07 -0.04 0.88 0.59 1riqA1 PHE 242 H 0.20 0.62 0.03 -0.55 8.34 8.63 1riqA1 PHE 242 HA -0.02 0.10 0.43 -0.75 4.62 4.37 1riqA1 PHE 242 HB2 -0.00 0.10 -0.06 -0.04 3.15 3.14 1riqA1 PHE 242 HB3 -0.00 0.03 -0.02 -0.04 3.06 3.03 1riqA1 PHE 242 HD2 -0.05 0.09 0.02 -0.04 7.28 7.30 1riqA1 PHE 242 HE2 -0.07 -0.02 -0.02 -0.04 7.38 7.24 1riqA1 PHE 242 HZ 0.05 0.00 -0.01 -0.04 7.32 7.33 1riqA1 PRO 243 HA -0.12 0.03 0.43 -0.51 4.44 4.27 1riqA1 PRO 243 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.21 1riqA1 PRO 243 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 1riqA1 PRO 243 HG2 0.04 0.12 0.04 -0.04 2.03 2.18 1riqA1 PRO 243 HG3 0.05 -0.01 0.02 -0.04 2.03 2.06 1riqA1 PRO 243 HD2 0.06 0.03 -0.41 -0.04 3.68 3.32 1riqA1 PRO 243 HD3 0.15 0.12 0.02 -0.04 3.65 3.90 1riqA1 LEU 244 H -0.02 0.61 -0.29 -0.55 8.37 8.13 1riqA1 LEU 244 HA 0.03 0.05 0.53 -0.75 4.35 4.21 1riqA1 LEU 244 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 1riqA1 LEU 244 HB3 0.05 -0.06 0.12 -0.04 1.64 1.71 1riqA1 LEU 244 HG 0.01 0.05 0.03 -0.04 1.64 1.69 1riqA1 LEU 244 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 1riqA1 LEU 244 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 1riqA1 ILE 245 H -0.14 0.36 -0.09 -0.55 8.25 7.83 1riqA1 ILE 245 HA -0.12 0.08 0.49 -0.75 4.18 3.87 1riqA1 ILE 245 HB -0.58 0.18 0.22 -0.04 1.89 1.68 1riqA1 ILE 245 HG12 -0.00 0.04 0.03 -0.04 1.49 1.52 1riqA1 ILE 245 HG13 -0.21 0.05 0.00 -0.04 1.21 1.01 1riqA1 ILE 245 HG23 -0.58 -0.03 -0.13 -0.04 0.93 0.15 1riqA1 ILE 245 HD13 -0.24 0.01 -0.13 -0.04 0.88 0.47 1riqA1 GLN 246 H -0.46 0.63 -0.02 -0.55 8.47 8.08 1riqA1 GLN 246 HA -0.23 -0.02 0.37 -0.75 4.36 3.73 1riqA1 GLN 246 HB2 -0.21 0.11 0.13 -0.04 2.15 2.14 1riqA1 GLN 246 HB3 -0.13 -0.03 0.03 -0.04 2.02 1.85 1riqA1 GLN 246 HG2 -0.38 -0.05 0.03 -0.04 2.40 1.96 1riqA1 GLN 246 HG3 -1.23 0.12 0.06 -0.04 2.39 1.30 1riqA1 GLN 246 HE21 0.18 0.00 -0.02 -0.04 6.97 7.09 1riqA1 GLN 246 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.72 1riqA1 PHE 247 H 0.07 0.33 -0.50 -0.55 8.34 7.68 1riqA1 PHE 247 HA -0.06 0.01 0.44 -0.75 4.62 4.25 1riqA1 PHE 247 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 1riqA1 PHE 247 HB3 -0.05 0.21 0.20 -0.04 3.06 3.39 1riqA1 PHE 247 HD2 0.01 0.05 -0.02 -0.04 7.28 7.27 1riqA1 PHE 247 HE2 0.07 -0.03 -0.09 -0.04 7.38 7.29 1riqA1 PHE 247 HZ 0.04 0.25 0.01 -0.04 7.32 7.58 1riqA1 GLY 248 H 0.03 0.45 -0.18 -0.55 8.43 8.18 1riqA1 GLY 248 HA2 -0.31 -0.01 0.37 -0.51 4.01 3.55 1riqA1 GLY 248 HA3 -0.09 0.06 0.34 -0.51 4.01 3.81 1riqA1 GLU 249 H -0.12 0.43 -0.17 -0.55 8.60 8.20 1riqA1 GLU 249 HA -0.08 0.05 0.43 -0.75 4.29 3.93 1riqA1 GLU 249 HB2 -0.08 0.08 0.15 -0.04 2.09 2.20 1riqA1 GLU 249 HB3 -0.04 0.08 0.07 -0.04 1.99 2.06 1riqA1 GLU 249 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 1riqA1 GLU 249 HG3 -0.08 0.17 -0.04 -0.04 2.34 2.35 1riqA1 GLU 250 H -0.13 0.53 -0.15 -0.55 8.60 8.30 1riqA1 GLU 250 HA -0.08 0.01 0.37 -0.75 4.29 3.83 1riqA1 GLU 250 HB2 -0.06 0.03 0.15 -0.04 2.09 2.16 1riqA1 GLU 250 HB3 -0.14 0.10 0.20 -0.04 1.99 2.10 1riqA1 GLU 250 HG2 -0.08 0.02 -0.26 -0.04 2.34 1.99 1riqA1 GLU 250 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.23 1riqA1 VAL 251 H -0.36 0.54 -0.04 -0.55 8.24 7.83 1riqA1 VAL 251 HA -0.19 0.02 0.41 -0.75 4.13 3.62 1riqA1 VAL 251 HB -0.53 0.05 0.05 -0.04 2.12 1.65 1riqA1 VAL 251 HG13 -0.26 -0.03 -0.03 -0.04 0.97 0.61 1riqA1 VAL 251 HG23 -0.59 0.03 0.04 -0.04 0.95 0.38 1riqA1 SER 252 H -0.22 0.32 -0.37 -0.55 8.46 7.65 1riqA1 SER 252 HA -0.18 0.14 0.71 -0.75 4.49 4.40 1riqA1 SER 252 HB2 -0.14 0.06 0.04 -0.04 3.95 3.86 1riqA1 SER 252 HB3 -0.22 -0.04 0.04 -0.04 3.93 3.66 1riqA1 GLY 253 H -0.11 0.79 0.09 -0.55 8.43 8.66 1riqA1 GLY 253 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.75 1riqA1 GLY 253 HA3 -0.06 0.07 0.60 -0.51 4.01 4.11 1riqA1 LYS 254 H -0.08 0.08 -0.15 -0.55 8.42 7.71 1riqA1 LYS 254 HA -0.03 0.13 0.73 -0.75 4.32 4.39 1riqA1 LYS 254 HB2 -0.05 -0.04 -0.05 -0.04 1.87 1.69 1riqA1 LYS 254 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.67 1riqA1 LYS 254 HG2 -0.07 0.14 -0.19 -0.04 1.46 1.30 1riqA1 LYS 254 HG3 -0.06 -0.00 0.00 -0.04 1.46 1.35 1riqA1 LYS 254 HD2 -0.04 -0.13 0.02 -0.04 1.69 1.50 1riqA1 LYS 254 HD3 -0.05 0.05 -0.12 -0.04 1.68 1.52 1riqA1 LYS 254 HE2 -0.06 -0.04 0.03 -0.04 2.99 2.88 1riqA1 LYS 254 HE3 -0.05 -0.10 -0.00 -0.04 2.99 2.80 1riqA1 LYS 255 H -0.01 0.12 0.13 -0.55 8.42 8.10 1riqA1 LYS 255 HA 0.03 0.20 0.90 -0.75 4.32 4.70 1riqA1 LYS 255 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 1riqA1 LYS 255 HB3 0.04 0.09 -0.10 -0.04 1.79 1.77 1riqA1 LYS 255 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.39 1riqA1 LYS 255 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 1riqA1 LYS 255 HD2 -0.01 -0.07 -0.44 -0.04 1.69 1.14 1riqA1 LYS 255 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1riqA1 LYS 255 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.84 1riqA1 LYS 255 HE3 0.00 0.00 -0.14 -0.04 2.99 2.81 1riqA1 TYR 256 H 0.17 0.19 0.11 -0.55 8.29 8.21 1riqA1 TYR 256 HA -0.01 0.03 0.57 -0.75 4.56 4.39 1riqA1 TYR 256 HB2 0.01 0.04 0.03 -0.04 3.06 3.09 1riqA1 TYR 256 HB3 0.10 0.03 0.08 -0.04 2.98 3.16 1riqA1 TYR 256 HD2 0.09 0.01 -0.06 -0.04 7.15 7.15 1riqA1 TYR 256 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 1riqA1 GLY 257 H -0.44 0.08 0.14 -0.55 8.43 7.66 1riqA1 GLY 257 HA2 -0.31 0.01 0.25 -0.51 4.01 3.45 1riqA1 GLY 257 HA3 -0.15 0.22 0.70 -0.51 4.01 4.28 1riqA1 GLU 258 H -0.08 0.05 -0.04 -0.55 8.60 7.98 1riqA1 GLU 258 HA -0.03 0.26 0.92 -0.75 4.29 4.69 1riqA1 GLU 258 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1riqA1 GLU 258 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.92 1riqA1 GLU 258 HG2 -0.01 0.05 -0.10 -0.04 2.34 2.24 1riqA1 GLU 258 HG3 -0.01 -0.01 -0.38 -0.04 2.34 1.90 1riqA1 LYS 259 H -0.04 0.11 0.19 -0.55 8.42 8.12 1riqA1 LYS 259 HA 0.03 0.24 0.86 -0.75 4.32 4.69 1riqA1 LYS 259 HB2 -0.00 0.12 -0.10 -0.04 1.87 1.84 1riqA1 LYS 259 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 1riqA1 LYS 259 HG2 0.04 -0.23 0.02 -0.04 1.46 1.24 1riqA1 LYS 259 HG3 0.03 0.09 0.12 -0.04 1.46 1.66 1riqA1 LYS 259 HD2 0.00 0.07 0.00 -0.04 1.69 1.72 1riqA1 LYS 259 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1riqA1 LYS 259 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 1riqA1 LYS 259 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 1riqA1 PHE 260 H 0.17 0.25 0.14 -0.55 8.34 8.34 1riqA1 PHE 260 HA -0.06 0.09 0.42 -0.75 4.62 4.31 1riqA1 PHE 260 HB2 -0.02 0.05 0.13 -0.04 3.15 3.27 1riqA1 PHE 260 HB3 -0.00 -0.01 0.16 -0.04 3.06 3.17 1riqA1 PHE 260 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 1riqA1 PHE 260 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 1riqA1 PHE 260 HZ 0.12 0.15 0.07 -0.04 7.32 7.62 1riqA1 GLU 261 H 0.09 0.13 -0.01 -0.55 8.60 8.26 1riqA1 GLU 261 HA -0.17 0.12 0.37 -0.75 4.29 3.85 1riqA1 GLU 261 HB2 0.03 0.10 0.06 -0.04 2.09 2.24 1riqA1 GLU 261 HB3 0.07 0.02 0.12 -0.04 1.99 2.15 1riqA1 GLU 261 HG2 0.02 -0.16 0.01 -0.04 2.34 2.17 1riqA1 GLU 261 HG3 -0.01 0.08 -0.24 -0.04 2.34 2.13 1riqA1 THR 262 H -0.05 0.01 -0.46 -0.55 8.28 7.24 1riqA1 THR 262 HA -0.05 0.15 0.44 -0.75 4.39 4.18 1riqA1 THR 262 HB -0.05 -0.01 0.17 -0.04 4.32 4.39 1riqA1 THR 262 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 1riqA1 ASP 263 H -0.14 0.46 0.03 -0.55 8.40 8.20 1riqA1 ASP 263 HA 0.05 -0.04 0.41 -0.75 4.63 4.30 1riqA1 ASP 263 HB2 -0.24 0.15 0.17 -0.04 2.71 2.75 1riqA1 ASP 263 HB3 -0.13 0.01 -0.00 -0.04 2.70 2.53 1riqA1 VAL 264 H -0.43 0.53 -0.19 -0.55 8.24 7.61 1riqA1 VAL 264 HA -0.53 0.26 0.50 -0.75 4.13 3.61 1riqA1 VAL 264 HB -0.40 0.10 0.14 -0.04 2.12 1.92 1riqA1 VAL 264 HG13 -0.83 -0.02 -0.22 -0.04 0.97 -0.14 1riqA1 VAL 264 HG23 -0.95 0.07 -0.02 -0.04 0.95 0.01 1riqA1 ALA 265 H -0.20 0.47 -0.14 -0.55 8.40 7.98 1riqA1 ALA 265 HA -0.41 0.00 0.39 -0.75 4.34 3.57 1riqA1 ALA 265 HB3 0.07 0.06 0.11 -0.04 1.41 1.61 1riqA1 LEU 266 H -0.11 0.54 -0.09 -0.55 8.37 8.16 1riqA1 LEU 266 HA -0.07 0.03 0.44 -0.75 4.35 4.00 1riqA1 LEU 266 HB2 0.04 0.03 0.11 -0.04 1.64 1.78 1riqA1 LEU 266 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.53 1riqA1 LEU 266 HG -0.02 0.16 -0.05 -0.04 1.64 1.69 1riqA1 LEU 266 HD13 0.11 -0.03 -0.24 -0.04 0.93 0.73 1riqA1 LEU 266 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.61 1riqA1 ARG 267 H -0.26 0.67 -0.15 -0.55 8.46 8.16 1riqA1 ARG 267 HA -0.35 -0.04 0.48 -0.75 4.34 3.67 1riqA1 ARG 267 HB2 -0.53 0.25 0.27 -0.04 1.90 1.85 1riqA1 ARG 267 HB3 -1.09 -0.11 0.05 -0.04 1.80 0.61 1riqA1 ARG 267 HG2 -0.83 -0.12 0.04 -0.04 1.67 0.72 1riqA1 ARG 267 HG3 -0.21 0.14 0.08 -0.04 1.67 1.64 1riqA1 ARG 267 HD2 -1.24 -0.04 0.03 -0.04 3.22 1.93 1riqA1 ARG 267 HD3 -0.25 -0.13 -0.05 -0.04 3.22 2.75 1riqA1 VAL 268 H -0.44 0.63 -0.11 -0.55 8.24 7.76 1riqA1 VAL 268 HA -0.44 -0.02 0.36 -0.75 4.13 3.28 1riqA1 VAL 268 HB -0.68 0.14 0.16 -0.04 2.12 1.70 1riqA1 VAL 268 HG13 -0.62 -0.02 -0.21 -0.04 0.97 0.08 1riqA1 VAL 268 HG23 -1.03 0.08 0.01 -0.04 0.95 -0.03 1riqA1 ILE 269 H -0.14 0.55 -0.11 -0.55 8.25 8.00 1riqA1 ILE 269 HA 0.06 -0.01 0.40 -0.75 4.18 3.86 1riqA1 ILE 269 HB 0.06 0.12 0.20 -0.04 1.89 2.24 1riqA1 ILE 269 HG12 0.30 -0.03 0.09 -0.04 1.49 1.81 1riqA1 ILE 269 HG13 0.08 0.10 0.11 -0.04 1.21 1.46 1riqA1 ILE 269 HG23 0.31 -0.02 -0.09 -0.04 0.93 1.09 1riqA1 ILE 269 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.87 1riqA1 ALA 270 H 0.03 0.59 -0.12 -0.55 8.40 8.35 1riqA1 ALA 270 HA 0.11 -0.01 0.32 -0.75 4.34 4.00 1riqA1 ALA 270 HB3 0.16 0.03 0.01 -0.04 1.41 1.57 1riqA1 ASP 271 H 0.20 0.65 -0.17 -0.55 8.40 8.54 1riqA1 ASP 271 HA 0.26 0.02 0.50 -0.75 4.63 4.67 1riqA1 ASP 271 HB2 0.58 0.03 0.14 -0.04 2.71 3.41 1riqA1 ASP 271 HB3 0.23 0.16 0.18 -0.04 2.70 3.24 1riqA1 HIS 272 H 0.15 0.88 0.03 -0.55 8.41 8.93 1riqA1 HIS 272 HA 0.06 -0.08 0.56 -0.75 4.63 4.41 1riqA1 HIS 272 HB2 0.04 0.14 0.12 -0.04 3.26 3.52 1riqA1 HIS 272 HB3 0.02 -0.06 0.02 -0.04 3.20 3.14 1riqA1 HIS 272 HD2 0.05 0.17 0.04 -0.04 6.97 7.18 1riqA1 HIS 272 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 1riqA1 LEU 273 H 0.11 0.67 -0.20 -0.55 8.37 8.41 1riqA1 LEU 273 HA -0.01 -0.04 0.37 -0.75 4.35 3.92 1riqA1 LEU 273 HB2 0.02 0.21 0.15 -0.04 1.64 1.98 1riqA1 LEU 273 HB3 -0.07 -0.05 -0.09 -0.04 1.64 1.39 1riqA1 LEU 273 HG 0.07 0.11 0.04 -0.04 1.64 1.82 1riqA1 LEU 273 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1riqA1 LEU 273 HD23 -0.10 -0.06 -0.01 -0.04 0.89 0.68 1riqA1 ARG 274 H 0.06 0.40 -0.20 -0.55 8.46 8.17 1riqA1 ARG 274 HA -0.06 0.03 0.42 -0.75 4.34 3.97 1riqA1 ARG 274 HB2 0.13 0.16 0.21 -0.04 1.90 2.36 1riqA1 ARG 274 HB3 0.01 -0.06 0.01 -0.04 1.80 1.71 1riqA1 ARG 274 HG2 0.08 -0.02 0.06 -0.04 1.67 1.75 1riqA1 ARG 274 HG3 0.06 0.09 0.13 -0.04 1.67 1.91 1riqA1 ARG 274 HD2 0.06 0.02 0.04 -0.04 3.22 3.31 1riqA1 ARG 274 HD3 0.10 0.01 0.07 -0.04 3.22 3.36 1riqA1 ALA 275 H 0.05 0.38 -0.12 -0.55 8.40 8.17 1riqA1 ALA 275 HA -0.07 0.02 0.39 -0.75 4.34 3.92 1riqA1 ALA 275 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 1riqA1 ILE 276 H -0.04 0.68 -0.06 -0.55 8.25 8.28 1riqA1 ILE 276 HA -0.07 0.00 0.38 -0.75 4.18 3.74 1riqA1 ILE 276 HB -0.06 -0.04 0.02 -0.04 1.89 1.76 1riqA1 ILE 276 HG12 -0.05 0.19 0.19 -0.04 1.49 1.78 1riqA1 ILE 276 HG13 -0.09 0.02 -0.03 -0.04 1.21 1.07 1riqA1 ILE 276 HG23 -0.04 0.07 0.01 -0.04 0.93 0.92 1riqA1 ILE 276 HD13 -0.07 -0.03 -0.05 -0.04 0.88 0.69 1riqA1 THR 277 H -0.12 0.55 -0.17 -0.55 8.28 7.99 1riqA1 THR 277 HA -0.16 -0.02 0.34 -0.75 4.39 3.80 1riqA1 THR 277 HB -0.31 0.10 0.16 -0.04 4.32 4.24 1riqA1 THR 277 HG23 -0.41 -0.02 -0.12 -0.04 1.22 0.64 1riqA1 PHE 278 H -0.19 0.54 -0.06 -0.55 8.34 8.08 1riqA1 PHE 278 HA -0.20 0.03 0.42 -0.75 4.62 4.11 1riqA1 PHE 278 HB2 -0.72 0.13 0.11 -0.04 3.15 2.63 1riqA1 PHE 278 HB3 -0.28 -0.04 -0.05 -0.04 3.06 2.65 1riqA1 PHE 278 HD2 -0.71 0.10 0.02 -0.04 7.28 6.66 1riqA1 PHE 278 HE2 -0.57 -0.00 -0.04 -0.04 7.38 6.72 1riqA1 PHE 278 HZ -0.13 0.02 -0.08 -0.04 7.32 7.09 1riqA1 ALA 279 H -0.05 0.59 -0.17 -0.55 8.40 8.23 1riqA1 ALA 279 HA 0.06 -0.01 0.38 -0.75 4.34 4.01 1riqA1 ALA 279 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1riqA1 ILE 280 H -0.03 0.70 -0.07 -0.55 8.25 8.30 1riqA1 ILE 280 HA 0.06 0.29 0.54 -0.75 4.18 4.31 1riqA1 ILE 280 HB -0.06 0.04 0.13 -0.04 1.89 1.96 1riqA1 ILE 280 HG12 -0.02 0.12 0.03 -0.04 1.49 1.59 1riqA1 ILE 280 HG13 -0.03 0.04 0.09 -0.04 1.21 1.28 1riqA1 ILE 280 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1riqA1 ILE 280 HD13 -0.08 -0.05 -0.04 -0.04 0.88 0.67 1riqA1 SER 281 H -0.03 0.57 -0.14 -0.55 8.46 8.31 1riqA1 SER 281 HA 0.09 -0.00 0.42 -0.75 4.49 4.25 1riqA1 SER 281 HB2 -0.11 0.01 0.10 -0.04 3.95 3.91 1riqA1 SER 281 HB3 -0.10 0.07 0.12 -0.04 3.93 3.98 1riqA1 ASP 282 H 0.06 0.35 -0.46 -0.55 8.40 7.81 1riqA1 ASP 282 HA 0.06 0.14 0.77 -0.75 4.63 4.84 1riqA1 ASP 282 HB2 0.11 0.14 0.17 -0.04 2.71 3.08 1riqA1 ASP 282 HB3 0.10 -0.11 0.24 -0.04 2.70 2.88 1riqA1 GLY 283 H 0.11 0.46 -0.60 -0.55 8.43 7.85 1riqA1 GLY 283 HA2 0.10 -0.01 0.24 -0.51 4.01 3.83 1riqA1 GLY 283 HA3 0.07 0.12 0.69 -0.51 4.01 4.39 1riqA1 VAL 284 H 0.12 0.46 -0.07 -0.55 8.24 8.20 1riqA1 VAL 284 HA 0.11 -0.00 0.45 -0.75 4.13 3.93 1riqA1 VAL 284 HB 0.14 -0.02 -0.22 -0.04 2.12 1.98 1riqA1 VAL 284 HG13 0.18 -0.03 -0.37 -0.04 0.97 0.70 1riqA1 VAL 284 HG23 0.31 0.01 -0.06 -0.04 0.95 1.17 1riqA1 ILE 285 H 0.09 0.12 0.19 -0.55 8.25 8.10 1riqA1 ILE 285 HA 0.06 0.20 0.82 -0.75 4.18 4.50 1riqA1 ILE 285 HB 0.07 -0.08 0.11 -0.04 1.89 1.95 1riqA1 ILE 285 HG12 0.11 0.18 -0.05 -0.04 1.49 1.68 1riqA1 ILE 285 HG13 0.10 -0.05 0.00 -0.04 1.21 1.22 1riqA1 ILE 285 HG23 0.06 0.03 -0.08 -0.04 0.93 0.90 1riqA1 ILE 285 HD13 0.19 0.02 -0.09 -0.04 0.88 0.96 1riqA1 PRO 286 HA 0.06 0.13 0.51 -0.51 4.44 4.64 1riqA1 PRO 286 HB2 0.06 0.01 0.07 -0.04 2.28 2.38 1riqA1 PRO 286 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1riqA1 PRO 286 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 1riqA1 PRO 286 HG3 0.01 0.02 -0.05 -0.04 2.03 1.97 1riqA1 PRO 286 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1riqA1 PRO 286 HD3 0.01 0.27 0.19 -0.04 3.65 4.08 1riqA1 SER 287 H 0.11 0.32 0.01 -0.55 8.46 8.35 1riqA1 SER 287 HA 0.11 0.18 0.55 -0.75 4.49 4.58 1riqA1 SER 287 HB2 0.08 -0.09 0.15 -0.04 3.95 4.05 1riqA1 SER 287 HB3 0.08 0.19 -0.20 -0.04 3.93 3.96 1riqA1 ASN 288 H 0.08 0.20 0.08 -0.55 8.53 8.35 1riqA1 ASN 288 HA 0.21 0.26 0.83 -0.75 4.76 5.30 1riqA1 ASN 288 HB2 0.01 0.08 0.08 -0.04 2.88 3.00 1riqA1 ASN 288 HB3 -0.10 -0.17 0.25 -0.04 2.79 2.73 1riqA1 ASN 288 HD21 0.08 0.10 -0.04 -0.04 7.03 7.13 1riqA1 ASN 288 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1riqA1 GLU 289 H 0.12 0.15 -0.30 -0.55 8.60 8.02 1riqA1 GLU 289 HA 0.01 0.19 0.71 -0.75 4.29 4.45 1riqA1 GLU 289 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 1riqA1 GLU 289 HB3 -0.00 0.10 -0.09 -0.04 1.99 1.96 1riqA1 GLU 289 HG2 0.03 -0.18 -0.14 -0.04 2.34 2.01 1riqA1 GLU 289 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.28 1riqA1 GLY 290 H 0.10 0.26 0.17 -0.55 8.43 8.41 1riqA1 GLY 290 HA2 0.08 0.12 0.37 -0.51 4.01 4.07 1riqA1 GLY 290 HA3 0.04 0.05 0.41 -0.51 4.01 4.01 1riqA1 ARG 291 H -0.01 0.23 0.23 -0.55 8.46 8.35 1riqA1 ARG 291 HA 0.03 0.05 0.44 -0.75 4.34 4.11 1riqA1 ARG 291 HB2 -0.03 -0.00 0.16 -0.04 1.90 1.99 1riqA1 ARG 291 HB3 -0.04 0.03 0.02 -0.04 1.80 1.77 1riqA1 ARG 291 HG2 -0.91 0.11 0.10 -0.04 1.67 0.92 1riqA1 ARG 291 HG3 -0.23 -0.13 0.14 -0.04 1.67 1.41 1riqA1 ARG 291 HD2 -0.12 -0.07 0.06 -0.04 3.22 3.05 1riqA1 ARG 291 HD3 -0.26 0.00 0.06 -0.04 3.22 2.99 1riqA1 GLY 292 H 0.09 0.22 -0.02 -0.55 8.43 8.18 1riqA1 GLY 292 HA2 0.12 0.10 0.27 -0.51 4.01 3.99 1riqA1 GLY 292 HA3 0.11 0.14 0.34 -0.51 4.01 4.09 1riqA1 TYR 293 H 0.24 0.28 -0.72 -0.55 8.29 7.53 1riqA1 TYR 293 HA 0.04 0.29 0.50 -0.75 4.56 4.63 1riqA1 TYR 293 HB2 0.07 -0.21 -0.43 -0.04 3.06 2.46 1riqA1 TYR 293 HB3 0.10 0.20 -0.17 -0.04 2.98 3.07 1riqA1 TYR 293 HD2 0.07 0.19 -0.18 -0.04 7.15 7.19 1riqA1 TYR 293 HE2 0.02 0.06 -0.24 -0.04 6.85 6.66 1riqA1 VAL 294 H 0.20 0.41 -0.21 -0.55 8.24 8.09 1riqA1 VAL 294 HA 0.01 0.04 0.39 -0.75 4.13 3.81 1riqA1 VAL 294 HB 0.37 0.13 0.13 -0.04 2.12 2.71 1riqA1 VAL 294 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.93 1riqA1 VAL 294 HG23 0.29 0.05 0.03 -0.04 0.95 1.29 1riqA1 ILE 295 H 0.11 0.46 -0.17 -0.55 8.25 8.10 1riqA1 ILE 295 HA -0.06 -0.00 0.34 -0.75 4.18 3.71 1riqA1 ILE 295 HB 0.06 0.10 -0.03 -0.04 1.89 1.98 1riqA1 ILE 295 HG12 0.05 0.04 -0.15 -0.04 1.49 1.39 1riqA1 ILE 295 HG13 -0.05 -0.04 -0.08 -0.04 1.21 1.00 1riqA1 ILE 295 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 1riqA1 ILE 295 HD13 0.15 0.01 -0.08 -0.04 0.88 0.92 1riqA1 ARG 296 H -0.05 0.40 -0.31 -0.55 8.46 7.95 1riqA1 ARG 296 HA -0.10 0.01 0.44 -0.75 4.34 3.93 1riqA1 ARG 296 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.95 1riqA1 ARG 296 HB3 -0.15 0.11 0.24 -0.04 1.80 1.96 1riqA1 ARG 296 HG2 -0.25 0.01 -0.17 -0.04 1.67 1.21 1riqA1 ARG 296 HG3 -0.28 -0.05 0.00 -0.04 1.67 1.30 1riqA1 ARG 296 HD2 0.14 0.12 -0.13 -0.04 3.22 3.31 1riqA1 ARG 296 HD3 -0.15 -0.00 -0.09 -0.04 3.22 2.94 1riqA1 ARG 297 H -0.32 0.66 -0.11 -0.55 8.46 8.14 1riqA1 ARG 297 HA -0.26 0.03 0.45 -0.75 4.34 3.81 1riqA1 ARG 297 HB2 -0.25 0.17 0.21 -0.04 1.90 1.99 1riqA1 ARG 297 HB3 -0.16 -0.08 -0.03 -0.04 1.80 1.49 1riqA1 ARG 297 HG2 -0.34 -0.09 0.05 -0.04 1.67 1.25 1riqA1 ARG 297 HG3 -1.07 0.12 0.01 -0.04 1.67 0.69 1riqA1 ARG 297 HD2 -0.13 -0.07 0.00 -0.04 3.22 2.97 1riqA1 ARG 297 HD3 -0.12 -0.06 -0.01 -0.04 3.22 2.99 1riqA1 ILE 298 H -0.14 0.60 -0.09 -0.55 8.25 8.07 1riqA1 ILE 298 HA -0.17 0.01 0.40 -0.75 4.18 3.66 1riqA1 ILE 298 HB -0.14 0.10 0.14 -0.04 1.89 1.94 1riqA1 ILE 298 HG12 -0.30 -0.06 0.02 -0.04 1.49 1.11 1riqA1 ILE 298 HG13 -0.13 0.27 0.07 -0.04 1.21 1.37 1riqA1 ILE 298 HG23 -0.45 -0.02 -0.10 -0.04 0.93 0.32 1riqA1 ILE 298 HD13 -0.16 -0.04 -0.10 -0.04 0.88 0.55 1riqA1 LEU 299 H -0.09 0.66 -0.19 -0.55 8.37 8.21 1riqA1 LEU 299 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 1riqA1 LEU 299 HB2 -0.07 0.19 0.24 -0.04 1.64 1.96 1riqA1 LEU 299 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.51 1riqA1 LEU 299 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 1riqA1 LEU 299 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1riqA1 LEU 299 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 1riqA1 ARG 300 H -0.12 0.62 -0.11 -0.55 8.46 8.30 1riqA1 ARG 300 HA -0.11 0.00 0.39 -0.75 4.34 3.86 1riqA1 ARG 300 HB2 -0.26 0.09 0.15 -0.04 1.90 1.84 1riqA1 ARG 300 HB3 -0.19 -0.01 0.12 -0.04 1.80 1.69 1riqA1 ARG 300 HG2 -0.38 -0.02 0.02 -0.04 1.67 1.26 1riqA1 ARG 300 HG3 -0.34 0.00 -0.00 -0.04 1.67 1.29 1riqA1 ARG 300 HD2 -0.32 0.02 -0.01 -0.04 3.22 2.86 1riqA1 ARG 300 HD3 -0.19 -0.02 0.02 -0.04 3.22 2.99 1riqA1 ARG 301 H 0.01 0.60 -0.16 -0.55 8.46 8.36 1riqA1 ARG 301 HA 0.07 -0.00 0.44 -0.75 4.34 4.09 1riqA1 ARG 301 HB2 0.12 -0.02 0.08 -0.04 1.90 2.04 1riqA1 ARG 301 HB3 0.30 0.06 0.12 -0.04 1.80 2.24 1riqA1 ARG 301 HG2 0.38 -0.02 -0.16 -0.04 1.67 1.83 1riqA1 ARG 301 HG3 0.36 -0.03 0.02 -0.04 1.67 1.97 1riqA1 ARG 301 HD2 0.20 -0.08 -0.07 -0.04 3.22 3.23 1riqA1 ARG 301 HD3 0.42 -0.02 -0.05 -0.04 3.22 3.52 1riqA1 ALA 302 H 0.19 0.49 -0.25 -0.55 8.40 8.29 1riqA1 ALA 302 HA 0.19 -0.03 0.24 -0.75 4.34 4.00 1riqA1 ALA 302 HB3 0.14 0.01 0.11 -0.04 1.41 1.63 1riqA1 ARG 304 HA 0.06 -0.07 0.32 -0.75 4.34 3.90 1riqA1 ARG 304 HB2 -0.11 0.07 0.13 -0.04 1.90 1.95 1riqA1 ARG 304 HB3 -0.10 0.09 0.10 -0.04 1.80 1.85 1riqA1 ARG 304 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 1riqA1 ARG 304 HG3 -0.07 -0.03 -0.03 -0.04 1.67 1.50 1riqA1 ARG 304 HD2 -0.50 -0.01 -0.12 -0.04 3.22 2.55 1riqA1 ARG 304 HD3 -0.52 0.03 -0.68 -0.04 3.22 2.01 1riqA1 PHE 305 H 0.21 0.60 -0.62 -0.55 8.34 7.97 1riqA1 PHE 305 HA 0.01 0.02 0.54 -0.75 4.62 4.44 1riqA1 PHE 305 HB2 -0.00 0.13 0.15 -0.04 3.15 3.38 1riqA1 PHE 305 HB3 -0.04 -0.06 0.08 -0.04 3.06 2.99 1riqA1 PHE 305 HD2 -0.06 0.12 0.00 -0.04 7.28 7.30 1riqA1 PHE 305 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.20 1riqA1 PHE 305 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 1riqA1 GLY 306 H 0.29 0.66 0.34 -0.55 8.43 9.17 1riqA1 GLY 306 HA2 -0.07 0.03 0.44 -0.51 4.01 3.89 1riqA1 GLY 306 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 1riqA1 TYR 307 H 0.23 0.18 -0.28 -0.55 8.29 7.88 1riqA1 TYR 307 HA -0.02 0.27 0.42 -0.75 4.56 4.48 1riqA1 TYR 307 HB2 0.05 -0.02 0.04 -0.04 3.06 3.10 1riqA1 TYR 307 HB3 0.01 0.16 0.06 -0.04 2.98 3.16 1riqA1 TYR 307 HD2 0.01 0.12 -0.05 -0.04 7.15 7.19 1riqA1 TYR 307 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1riqA1 LYS 308 H 0.04 0.40 -0.29 -0.55 8.42 8.02 1riqA1 LYS 308 HA -0.15 0.01 0.41 -0.75 4.32 3.83 1riqA1 LYS 308 HB2 -0.12 0.11 0.16 -0.04 1.87 1.97 1riqA1 LYS 308 HB3 -0.01 0.14 0.19 -0.04 1.79 2.07 1riqA1 LYS 308 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.27 1riqA1 LYS 308 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.38 1riqA1 LYS 308 HD2 -0.23 0.02 -0.02 -0.04 1.69 1.42 1riqA1 LYS 308 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.65 1riqA1 LYS 308 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 1riqA1 LYS 308 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1riqA1 LEU 309 H -0.05 0.34 -0.44 -0.55 8.37 7.67 1riqA1 LEU 309 HA -0.07 0.01 0.56 -0.75 4.35 4.09 1riqA1 LEU 309 HB2 -0.12 0.15 0.15 -0.04 1.64 1.78 1riqA1 LEU 309 HB3 -0.11 -0.06 0.09 -0.04 1.64 1.52 1riqA1 LEU 309 HG -0.00 0.13 0.00 -0.04 1.64 1.73 1riqA1 LEU 309 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 1riqA1 LEU 309 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1riqA1 GLY 310 H -0.18 0.40 -0.49 -0.55 8.43 7.61 1riqA1 GLY 310 HA2 -0.20 0.01 0.24 -0.51 4.01 3.56 1riqA1 GLY 310 HA3 -0.12 0.13 0.76 -0.51 4.01 4.26 1riqA1 ILE 311 H -0.14 0.49 0.03 -0.55 8.25 8.08 1riqA1 ILE 311 HA -0.12 0.08 0.56 -0.75 4.18 3.95 1riqA1 ILE 311 HB -0.30 -0.10 -0.16 -0.04 1.89 1.29 1riqA1 ILE 311 HG12 -0.36 0.15 -0.21 -0.04 1.49 1.03 1riqA1 ILE 311 HG13 -0.29 0.07 -0.09 -0.04 1.21 0.87 1riqA1 ILE 311 HG23 -0.36 -0.01 -0.14 -0.04 0.93 0.38 1riqA1 ILE 311 HD13 -0.96 -0.06 -0.05 -0.04 0.88 -0.23 1riqA1 GLU 312 H 0.01 0.14 0.20 -0.55 8.60 8.39 1riqA1 GLU 312 HA 0.20 0.19 0.69 -0.75 4.29 4.61 1riqA1 GLU 312 HB2 0.05 -0.03 0.08 -0.04 2.09 2.14 1riqA1 GLU 312 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 1riqA1 GLU 312 HG2 0.02 0.24 -0.05 -0.04 2.34 2.51 1riqA1 GLU 312 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1riqA1 ASN 313 H 0.08 0.07 -0.07 -0.55 8.53 8.07 1riqA1 ASN 313 HA 0.11 0.24 0.93 -0.75 4.76 5.29 1riqA1 ASN 313 HB2 0.11 0.00 -0.01 -0.04 2.88 2.94 1riqA1 ASN 313 HB3 0.12 0.04 0.13 -0.04 2.79 3.05 1riqA1 ASN 313 HD21 0.04 0.00 -0.06 -0.04 7.03 6.98 1riqA1 ASN 313 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 1riqA1 PRO 314 HA 0.22 0.02 0.46 -0.51 4.44 4.64 1riqA1 PRO 314 HB2 0.29 0.01 0.05 -0.04 2.28 2.59 1riqA1 PRO 314 HB3 0.15 -0.03 0.09 -0.04 2.02 2.19 1riqA1 PRO 314 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1riqA1 PRO 314 HG3 0.08 0.09 -0.06 -0.04 2.03 2.09 1riqA1 PRO 314 HD2 0.13 0.09 0.19 -0.04 3.68 4.05 1riqA1 PRO 314 HD3 0.10 0.18 0.18 -0.04 3.65 4.07 1riqA1 PHE 315 H -0.02 -0.12 0.25 -0.55 8.34 7.90 1riqA1 PHE 315 HA -0.05 0.18 0.73 -0.75 4.62 4.73 1riqA1 PHE 315 HB2 -0.05 -0.01 0.03 -0.04 3.15 3.08 1riqA1 PHE 315 HB3 0.00 0.17 -0.28 -0.04 3.06 2.91 1riqA1 PHE 315 HD2 0.03 0.10 -0.12 -0.04 7.28 7.24 1riqA1 PHE 315 HE2 0.07 0.03 -0.06 -0.04 7.38 7.38 1riqA1 PHE 315 HZ 0.07 0.13 0.06 -0.04 7.32 7.55 1riqA1 LEU 316 H -0.66 0.04 0.20 -0.55 8.37 7.40 1riqA1 LEU 316 HA -0.23 0.14 0.49 -0.75 4.35 3.99 1riqA1 LEU 316 HB2 -0.22 -0.01 0.12 -0.04 1.64 1.50 1riqA1 LEU 316 HB3 -0.17 0.04 0.03 -0.04 1.64 1.50 1riqA1 LEU 316 HG -1.17 -0.04 0.11 -0.04 1.64 0.50 1riqA1 LEU 316 HD13 -0.13 0.02 0.06 -0.04 0.93 0.83 1riqA1 LEU 316 HD23 -0.20 0.02 0.04 -0.04 0.89 0.71 1riqA1 TYR 317 H 0.16 0.10 -0.19 -0.55 8.29 7.81 1riqA1 TYR 317 HA -0.09 0.07 0.33 -0.75 4.56 4.12 1riqA1 TYR 317 HB2 -0.05 0.15 0.15 -0.04 3.06 3.26 1riqA1 TYR 317 HB3 -0.06 -0.04 0.02 -0.04 2.98 2.86 1riqA1 TYR 317 HD2 -0.01 -0.07 -0.17 -0.04 7.15 6.85 1riqA1 TYR 317 HE2 0.04 0.09 -0.17 -0.04 6.85 6.76 1riqA1 LYS 318 H -0.52 0.29 -0.57 -0.55 8.42 7.07 1riqA1 LYS 318 HA -0.25 0.08 0.55 -0.75 4.32 3.94 1riqA1 LYS 318 HB2 0.08 0.20 0.07 -0.04 1.87 2.17 1riqA1 LYS 318 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1riqA1 LYS 318 HG2 -0.37 -0.01 -0.02 -0.04 1.46 1.01 1riqA1 LYS 318 HG3 -1.23 -0.09 -0.06 -0.04 1.46 0.04 1riqA1 LYS 318 HD2 -0.01 0.06 0.04 -0.04 1.69 1.74 1riqA1 LYS 318 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1riqA1 LYS 318 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1riqA1 LYS 318 HE3 -0.08 0.03 -0.00 -0.04 2.99 2.90 1riqA1 GLY 319 H -0.21 0.38 -0.09 -0.55 8.43 7.96 1riqA1 GLY 319 HA2 -1.22 0.04 0.48 -0.51 4.01 2.80 1riqA1 GLY 319 HA3 -0.67 0.07 0.35 -0.51 4.01 3.24 1riqA1 VAL 320 H -0.19 0.33 -0.28 -0.55 8.24 7.55 1riqA1 VAL 320 HA -0.16 0.05 0.35 -0.75 4.13 3.61 1riqA1 VAL 320 HB -0.08 0.16 0.08 -0.04 2.12 2.24 1riqA1 VAL 320 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 1riqA1 VAL 320 HG23 -0.09 0.03 -0.04 -0.04 0.95 0.80 1riqA1 ASP 321 H -0.15 0.28 -0.35 -0.55 8.40 7.63 1riqA1 ASP 321 HA -0.08 0.03 0.38 -0.75 4.63 4.20 1riqA1 ASP 321 HB2 -0.11 0.23 0.14 -0.04 2.71 2.93 1riqA1 ASP 321 HB3 -0.07 -0.01 -0.05 -0.04 2.70 2.53 1riqA1 LEU 322 H -0.23 0.28 -0.22 -0.55 8.37 7.66 1riqA1 LEU 322 HA -0.09 0.01 0.39 -0.75 4.35 3.91 1riqA1 LEU 322 HB2 -0.24 -0.00 0.10 -0.04 1.64 1.47 1riqA1 LEU 322 HB3 -0.30 0.15 0.10 -0.04 1.64 1.55 1riqA1 LEU 322 HG -0.09 -0.01 -0.20 -0.04 1.64 1.30 1riqA1 LEU 322 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1riqA1 LEU 322 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1riqA1 VAL 323 H -0.16 0.40 -0.25 -0.55 8.24 7.68 1riqA1 VAL 323 HA -0.06 0.02 0.41 -0.75 4.13 3.75 1riqA1 VAL 323 HB -0.17 0.11 0.13 -0.04 2.12 2.14 1riqA1 VAL 323 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.66 1riqA1 VAL 323 HG23 -0.12 0.05 -0.11 -0.04 0.95 0.73 1riqA1 VAL 324 H -0.12 0.47 -0.10 -0.55 8.24 7.94 1riqA1 VAL 324 HA -0.11 0.03 0.39 -0.75 4.13 3.69 1riqA1 VAL 324 HB -0.08 0.08 0.16 -0.04 2.12 2.24 1riqA1 VAL 324 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.66 1riqA1 VAL 324 HG23 -0.14 0.00 0.03 -0.04 0.95 0.80 1riqA1 ASP 325 H -0.05 0.44 -0.17 -0.55 8.40 8.07 1riqA1 ASP 325 HA -0.01 -0.01 0.35 -0.75 4.63 4.22 1riqA1 ASP 325 HB2 -0.02 0.06 0.06 -0.04 2.71 2.77 1riqA1 ASP 325 HB3 -0.00 -0.07 -0.00 -0.04 2.70 2.58 1riqA1 ILE 326 H 0.00 0.41 -0.30 -0.55 8.25 7.81 1riqA1 ILE 326 HA 0.09 0.00 0.41 -0.75 4.18 3.94 1riqA1 ILE 326 HB 0.05 0.15 0.19 -0.04 1.89 2.24 1riqA1 ILE 326 HG12 0.04 -0.09 0.01 -0.04 1.49 1.40 1riqA1 ILE 326 HG13 0.01 0.09 0.04 -0.04 1.21 1.31 1riqA1 ILE 326 HG23 0.09 -0.01 0.12 -0.04 0.93 1.09 1riqA1 ILE 326 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1riqA1 LYS 328 HA 0.05 0.04 0.10 -0.75 4.32 3.76 1riqA1 LYS 328 HB2 -0.00 -0.14 0.01 -0.04 1.87 1.70 1riqA1 LYS 328 HB3 -0.00 0.18 0.08 -0.04 1.79 2.01 1riqA1 LYS 328 HG2 0.00 0.21 -0.13 -0.04 1.46 1.50 1riqA1 LYS 328 HG3 -0.01 -0.08 -0.21 -0.04 1.46 1.11 1riqA1 LYS 328 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 1riqA1 LYS 328 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 1riqA1 LYS 328 HE2 0.00 0.14 0.08 -0.04 2.99 3.17 1riqA1 LYS 328 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1riqA1 GLU 329 H -0.08 0.30 0.26 -0.55 8.60 8.53 1riqA1 GLU 329 HA -0.08 0.02 0.42 -0.75 4.29 3.90 1riqA1 GLU 329 HB2 -0.43 0.02 0.21 -0.04 2.09 1.84 1riqA1 GLU 329 HB3 -0.17 -0.06 0.06 -0.04 1.99 1.77 1riqA1 GLU 329 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.23 1riqA1 GLU 329 HG3 -0.08 0.14 0.10 -0.04 2.34 2.46 1riqA1 PRO 330 HA -0.24 0.10 0.54 -0.51 4.44 4.33 1riqA1 PRO 330 HB2 -0.60 0.02 -0.02 -0.04 2.28 1.63 1riqA1 PRO 330 HB3 -0.23 -0.03 0.07 -0.04 2.02 1.79 1riqA1 PRO 330 HG2 0.04 0.06 -0.10 -0.04 2.03 1.98 1riqA1 PRO 330 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 1riqA1 PRO 330 HD2 -0.17 0.20 0.14 -0.04 3.68 3.81 1riqA1 PRO 330 HD3 -0.67 0.04 0.15 -0.04 3.65 3.13 1riqA1 TYR 331 H 0.02 0.17 -0.59 -0.55 8.29 7.34 1riqA1 TYR 331 HA 0.06 0.17 0.80 -0.75 4.56 4.84 1riqA1 TYR 331 HB2 0.15 0.06 0.09 -0.04 3.06 3.32 1riqA1 TYR 331 HB3 0.16 -0.08 0.07 -0.04 2.98 3.09 1riqA1 TYR 331 HD2 0.23 0.02 -0.07 -0.04 7.15 7.29 1riqA1 TYR 331 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.81 1riqA1 PRO 332 HA 0.02 0.17 0.55 -0.51 4.44 4.67 1riqA1 PRO 332 HB2 0.01 -0.07 0.04 -0.04 2.28 2.22 1riqA1 PRO 332 HB3 -0.01 0.14 0.15 -0.04 2.02 2.26 1riqA1 PRO 332 HG2 0.02 -0.08 0.06 -0.04 2.03 2.00 1riqA1 PRO 332 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1riqA1 PRO 332 HD2 0.01 0.11 0.03 -0.04 3.68 3.79 1riqA1 PRO 332 HD3 -0.04 0.40 -0.21 -0.04 3.65 3.75 1riqA1 GLU 333 H 0.08 0.17 -0.24 -0.55 8.60 8.06 1riqA1 GLU 333 HA 0.02 0.04 0.42 -0.75 4.29 4.02 1riqA1 GLU 333 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 1riqA1 GLU 333 HB3 0.05 0.02 0.08 -0.04 1.99 2.11 1riqA1 GLU 333 HG2 0.08 0.04 -0.21 -0.04 2.34 2.21 1riqA1 GLU 333 HG3 0.09 0.06 -0.08 -0.04 2.34 2.37 1riqA1 LEU 334 H 0.04 0.46 -0.40 -0.55 8.37 7.93 1riqA1 LEU 334 HA -0.06 0.03 0.39 -0.75 4.35 3.95 1riqA1 LEU 334 HB2 -0.04 0.27 0.12 -0.04 1.64 1.94 1riqA1 LEU 334 HB3 -0.15 -0.07 0.03 -0.04 1.64 1.42 1riqA1 LEU 334 HG -0.09 -0.04 0.01 -0.04 1.64 1.48 1riqA1 LEU 334 HD13 -0.50 0.02 -0.03 -0.04 0.93 0.38 1riqA1 LEU 334 HD23 -0.50 -0.02 -0.07 -0.04 0.89 0.26 1riqA1 GLU 335 H -0.00 0.53 -0.29 -0.55 8.60 8.29 1riqA1 GLU 335 HA -0.02 0.06 0.58 -0.75 4.29 4.15 1riqA1 GLU 335 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1riqA1 GLU 335 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1riqA1 GLU 335 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1riqA1 GLU 335 HG3 -0.00 0.11 0.10 -0.04 2.34 2.51 1riqA1 LEU 336 H -0.00 0.30 -0.10 -0.55 8.37 8.02 1riqA1 LEU 336 HA 0.00 0.06 0.50 -0.75 4.35 4.16 1riqA1 LEU 336 HB2 -0.00 0.15 0.13 -0.04 1.64 1.88 1riqA1 LEU 336 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.67 1riqA1 LEU 336 HG -0.00 0.01 0.06 -0.04 1.64 1.66 1riqA1 LEU 336 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1riqA1 LEU 336 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1riqA1 SER 337 H -0.00 0.27 -0.50 -0.55 8.46 7.69 1riqA1 SER 337 HA 0.07 0.16 0.94 -0.75 4.49 4.91 1riqA1 SER 337 HB2 0.15 -0.06 0.13 -0.04 3.95 4.12 1riqA1 SER 337 HB3 0.03 0.07 0.02 -0.04 3.93 4.00 1riqA1 ARG 338 H 0.00 0.32 -0.21 -0.55 8.46 8.02 1riqA1 ARG 338 HA -0.04 0.05 0.36 -0.75 4.34 3.97 1riqA1 ARG 338 HB2 -0.02 0.13 0.24 -0.04 1.90 2.21 1riqA1 ARG 338 HB3 -0.00 -0.01 0.18 -0.04 1.80 1.92 1riqA1 ARG 338 HG2 -0.02 -0.07 -0.25 -0.04 1.67 1.29 1riqA1 ARG 338 HG3 -0.04 0.02 0.01 -0.04 1.67 1.61 1riqA1 ARG 338 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1riqA1 ARG 338 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1riqA1 GLU 339 H 0.03 0.21 -0.12 -0.55 8.60 8.18 1riqA1 GLU 339 HA 0.02 0.06 0.43 -0.75 4.29 4.04 1riqA1 GLU 339 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 1riqA1 GLU 339 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 1riqA1 GLU 339 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1riqA1 GLU 339 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1riqA1 PHE 340 H 0.17 0.15 -0.27 -0.55 8.34 7.85 1riqA1 PHE 340 HA -0.01 0.02 0.45 -0.75 4.62 4.32 1riqA1 PHE 340 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.19 1riqA1 PHE 340 HB3 -0.02 0.12 0.16 -0.04 3.06 3.28 1riqA1 PHE 340 HD2 -0.02 -0.00 -0.02 -0.04 7.28 7.20 1riqA1 PHE 340 HE2 -0.00 0.07 -0.03 -0.04 7.38 7.38 1riqA1 PHE 340 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1riqA1 VAL 341 H 0.05 0.80 -0.06 -0.55 8.24 8.48 1riqA1 VAL 341 HA -0.30 0.04 0.41 -0.75 4.13 3.53 1riqA1 VAL 341 HB -0.06 0.10 0.11 -0.04 2.12 2.22 1riqA1 VAL 341 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.70 1riqA1 VAL 341 HG23 0.02 0.03 -0.08 -0.04 0.95 0.89 1riqA1 LYS 342 H -0.05 0.69 -0.02 -0.55 8.42 8.48 1riqA1 LYS 342 HA -0.01 -0.06 0.42 -0.75 4.32 3.91 1riqA1 LYS 342 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 1riqA1 LYS 342 HB3 0.00 0.07 0.14 -0.04 1.79 1.97 1riqA1 LYS 342 HG2 0.14 -0.09 -0.05 -0.04 1.46 1.42 1riqA1 LYS 342 HG3 0.11 0.19 0.15 -0.04 1.46 1.86 1riqA1 LYS 342 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1riqA1 LYS 342 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 1riqA1 LYS 342 HE2 0.28 -0.04 -0.07 -0.04 2.99 3.11 1riqA1 LYS 342 HE3 0.17 0.05 -0.08 -0.04 2.99 3.08 1riqA1 GLY 343 H -0.10 0.53 -0.38 -0.55 8.43 7.94 1riqA1 GLY 343 HA2 -0.09 -0.03 0.42 -0.51 4.01 3.80 1riqA1 GLY 343 HA3 -0.10 0.09 0.31 -0.51 4.01 3.80 1riqA1 ILE 344 H -0.31 0.56 -0.01 -0.55 8.25 7.94 1riqA1 ILE 344 HA -0.16 0.01 0.45 -0.75 4.18 3.72 1riqA1 ILE 344 HB -0.27 0.10 0.20 -0.04 1.89 1.87 1riqA1 ILE 344 HG12 -0.87 0.31 0.17 -0.04 1.49 1.05 1riqA1 ILE 344 HG13 -0.72 0.03 0.03 -0.04 1.21 0.50 1riqA1 ILE 344 HG23 -0.11 -0.01 -0.02 -0.04 0.93 0.75 1riqA1 ILE 344 HD13 -0.24 -0.03 0.03 -0.04 0.88 0.60 1riqA1 VAL 345 H -0.11 0.63 -0.11 -0.55 8.24 8.10 1riqA1 VAL 345 HA -0.04 0.04 0.39 -0.75 4.13 3.76 1riqA1 VAL 345 HB -0.01 0.08 0.11 -0.04 2.12 2.26 1riqA1 VAL 345 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 1riqA1 VAL 345 HG23 -0.08 0.07 -0.03 -0.04 0.95 0.87 1riqA1 LYS 346 H -0.06 0.64 -0.04 -0.55 8.42 8.41 1riqA1 LYS 346 HA -0.10 -0.12 0.44 -0.75 4.32 3.80 1riqA1 LYS 346 HB2 -0.31 0.09 0.17 -0.04 1.87 1.79 1riqA1 LYS 346 HB3 -0.21 0.12 0.15 -0.04 1.79 1.81 1riqA1 LYS 346 HG2 -0.34 -0.00 -0.08 -0.04 1.46 1.00 1riqA1 LYS 346 HG3 -0.97 -0.09 0.04 -0.04 1.46 0.39 1riqA1 LYS 346 HD2 -0.75 -0.00 -0.03 -0.04 1.69 0.87 1riqA1 LYS 346 HD3 -0.30 0.03 -0.02 -0.04 1.68 1.34 1riqA1 LYS 346 HE2 -0.31 -0.00 -0.02 -0.04 2.99 2.62 1riqA1 LYS 346 HE3 -0.72 -0.01 -0.03 -0.04 2.99 2.18 1riqA1 GLY 347 H -0.10 0.66 -0.17 -0.55 8.43 8.28 1riqA1 GLY 347 HA2 -0.08 -0.02 0.38 -0.51 4.01 3.78 1riqA1 GLY 347 HA3 -0.07 0.09 0.32 -0.51 4.01 3.85 1riqA1 GLU 348 H -0.02 0.59 -0.10 -0.55 8.60 8.52 1riqA1 GLU 348 HA 0.11 0.01 0.43 -0.75 4.29 4.09 1riqA1 GLU 348 HB2 0.04 0.07 0.15 -0.04 2.09 2.31 1riqA1 GLU 348 HB3 0.03 0.08 0.21 -0.04 1.99 2.26 1riqA1 GLU 348 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1riqA1 GLU 348 HG3 0.19 -0.02 -0.15 -0.04 2.34 2.32 1riqA1 GLU 349 H 0.02 0.61 -0.03 -0.55 8.60 8.65 1riqA1 GLU 349 HA 0.08 0.03 0.36 -0.75 4.29 4.01 1riqA1 GLU 349 HB2 0.02 0.10 0.22 -0.04 2.09 2.39 1riqA1 GLU 349 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1riqA1 GLU 349 HG2 -0.01 0.07 0.06 -0.04 2.34 2.41 1riqA1 GLU 349 HG3 -0.00 0.27 0.11 -0.04 2.34 2.68 1riqA1 LYS 350 H -0.03 0.68 -0.02 -0.55 8.42 8.50 1riqA1 LYS 350 HA -0.01 -0.02 0.44 -0.75 4.32 3.98 1riqA1 LYS 350 HB2 -0.07 0.11 0.13 -0.04 1.87 2.00 1riqA1 LYS 350 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.72 1riqA1 LYS 350 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 1riqA1 LYS 350 HG3 -0.06 -0.02 0.10 -0.04 1.46 1.44 1riqA1 LYS 350 HD2 -0.17 -0.06 -0.02 -0.04 1.69 1.40 1riqA1 LYS 350 HD3 -0.11 0.03 -0.06 -0.04 1.68 1.51 1riqA1 LYS 350 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.83 1riqA1 LYS 350 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1riqA1 ARG 351 H -0.07 0.43 -0.39 -0.55 8.46 7.88 1riqA1 ARG 351 HA -0.20 0.00 0.51 -0.75 4.34 3.91 1riqA1 ARG 351 HB2 -0.21 0.04 0.13 -0.04 1.90 1.82 1riqA1 ARG 351 HB3 -0.32 0.16 0.23 -0.04 1.80 1.83 1riqA1 ARG 351 HG2 -0.55 -0.05 -0.02 -0.04 1.67 1.01 1riqA1 ARG 351 HG3 -1.26 -0.01 -0.19 -0.04 1.67 0.17 1riqA1 ARG 351 HD2 -0.31 -0.04 0.02 -0.04 3.22 2.85 1riqA1 ARG 351 HD3 -0.28 0.00 0.13 -0.04 3.22 3.03 1riqA1 PHE 352 H 0.07 0.47 0.03 -0.55 8.34 8.36 1riqA1 PHE 352 HA -0.00 0.19 1.01 -0.75 4.62 5.06 1riqA1 PHE 352 HB2 -0.03 0.06 0.05 -0.04 3.15 3.19 1riqA1 PHE 352 HB3 -0.03 -0.02 0.07 -0.04 3.06 3.04 1riqA1 PHE 352 HD2 -0.01 0.09 0.01 -0.04 7.28 7.33 1riqA1 PHE 352 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.27 1riqA1 PHE 352 HZ 0.01 -0.06 -0.07 -0.04 7.32 7.17 1riqA1 ILE 353 H 0.06 0.61 0.03 -0.55 8.25 8.40 1riqA1 ILE 353 HA 0.03 0.04 0.31 -0.75 4.18 3.80 1riqA1 ILE 353 HB 0.05 0.10 0.09 -0.04 1.89 2.09 1riqA1 ILE 353 HG12 0.01 0.01 -0.17 -0.04 1.49 1.30 1riqA1 ILE 353 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 1riqA1 ILE 353 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 1riqA1 ILE 353 HD13 0.10 0.01 -0.26 -0.04 0.88 0.69 1riqA1 LYS 354 H 0.01 0.21 -0.14 -0.55 8.42 7.95 1riqA1 LYS 354 HA -0.00 0.09 0.45 -0.75 4.32 4.11 1riqA1 LYS 354 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 1riqA1 LYS 354 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1riqA1 LYS 354 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1riqA1 LYS 354 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 1riqA1 LYS 354 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1riqA1 LYS 354 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1riqA1 LYS 354 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1riqA1 LYS 354 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1riqA1 THR 355 H 0.07 0.16 -0.21 -0.55 8.28 7.76 1riqA1 THR 355 HA 0.19 -0.02 0.45 -0.75 4.39 4.25 1riqA1 THR 355 HB 0.21 0.13 0.16 -0.04 4.32 4.78 1riqA1 THR 355 HG23 0.31 0.00 -0.04 -0.04 1.22 1.46 1riqA1 LEU 356 H 0.09 0.61 -0.13 -0.55 8.37 8.40 1riqA1 LEU 356 HA 0.22 0.01 0.42 -0.75 4.35 4.24 1riqA1 LEU 356 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.56 1riqA1 LEU 356 HB3 -0.06 0.11 0.15 -0.04 1.64 1.80 1riqA1 LEU 356 HG -0.18 0.01 -0.25 -0.04 1.64 1.17 1riqA1 LEU 356 HD13 -0.16 -0.02 0.05 -0.04 0.93 0.76 1riqA1 LEU 356 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 1riqA1 LYS 357 H -0.10 0.48 -0.10 -0.55 8.42 8.15 1riqA1 LYS 357 HA -0.35 0.03 0.41 -0.75 4.32 3.65 1riqA1 LYS 357 HB2 -0.07 0.05 0.19 -0.04 1.87 2.00 1riqA1 LYS 357 HB3 -0.08 -0.07 0.05 -0.04 1.79 1.65 1riqA1 LYS 357 HG2 -1.05 -0.03 0.04 -0.04 1.46 0.38 1riqA1 LYS 357 HG3 -0.29 0.27 0.14 -0.04 1.46 1.53 1riqA1 LYS 357 HD2 -0.03 -0.07 0.03 -0.04 1.69 1.58 1riqA1 LYS 357 HD3 0.05 -0.04 0.02 -0.04 1.68 1.66 1riqA1 LYS 357 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1riqA1 LYS 357 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.78 1riqA1 ALA 358 H 0.03 0.57 -0.03 -0.55 8.40 8.42 1riqA1 ALA 358 HA -0.02 -0.02 0.44 -0.75 4.34 3.99 1riqA1 ALA 358 HB3 0.14 -0.02 0.09 -0.04 1.41 1.58 1riqA1 GLY 359 H -0.02 0.70 -0.22 -0.55 8.43 8.34 1riqA1 GLY 359 HA2 -1.38 -0.11 0.28 -0.51 4.01 2.29 1riqA1 GLY 359 HA3 -0.51 0.11 0.29 -0.51 4.01 3.39 1riqA1 GLU 361 HA -0.02 -0.10 0.33 -0.75 4.29 3.74 1riqA1 GLU 361 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 1riqA1 GLU 361 HB3 -0.03 0.19 0.15 -0.04 1.99 2.26 1riqA1 GLU 361 HG2 -0.01 -0.02 -0.35 -0.04 2.34 1.92 1riqA1 GLU 361 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.20 1riqA1 TYR 362 H -0.16 0.59 -0.92 -0.55 8.29 7.24 1riqA1 TYR 362 HA -0.12 -0.03 0.45 -0.75 4.56 4.11 1riqA1 TYR 362 HB2 -0.32 0.01 0.06 -0.04 3.06 2.76 1riqA1 TYR 362 HB3 -0.62 0.19 0.17 -0.04 2.98 2.68 1riqA1 TYR 362 HD2 -0.12 0.06 -0.03 -0.04 7.15 7.02 1riqA1 TYR 362 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1riqA1 ILE 363 H -0.23 0.82 0.30 -0.55 8.25 8.59 1riqA1 ILE 363 HA -0.45 -0.04 0.39 -0.75 4.18 3.33 1riqA1 ILE 363 HB -0.15 0.07 0.01 -0.04 1.89 1.78 1riqA1 ILE 363 HG12 -0.14 -0.13 0.05 -0.04 1.49 1.23 1riqA1 ILE 363 HG13 -0.35 0.45 0.19 -0.04 1.21 1.46 1riqA1 ILE 363 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.63 1riqA1 ILE 363 HD13 -0.42 -0.01 -0.01 -0.04 0.88 0.41 1riqA1 GLN 364 H -0.13 0.27 -0.24 -0.55 8.47 7.82 1riqA1 GLN 364 HA -0.08 0.04 0.37 -0.75 4.36 3.93 1riqA1 GLN 364 HB2 -0.06 0.13 0.07 -0.04 2.15 2.24 1riqA1 GLN 364 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.91 1riqA1 GLN 364 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.32 1riqA1 GLN 364 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.38 1riqA1 GLN 364 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.87 1riqA1 GLN 364 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.64 1riqA1 GLU 365 H -0.15 0.52 -0.28 -0.55 8.60 8.15 1riqA1 GLU 365 HA -0.08 -0.00 0.40 -0.75 4.29 3.86 1riqA1 GLU 365 HB2 -0.07 0.18 0.18 -0.04 2.09 2.34 1riqA1 GLU 365 HB3 -0.18 0.16 0.24 -0.04 1.99 2.17 1riqA1 GLU 365 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1riqA1 GLU 365 HG3 -0.07 -0.07 -0.16 -0.04 2.34 2.00 1riqA1 VAL 366 H -0.35 0.58 -0.04 -0.55 8.24 7.88 1riqA1 VAL 366 HA -0.13 0.02 0.45 -0.75 4.13 3.72 1riqA1 VAL 366 HB -0.15 -0.13 0.05 -0.04 2.12 1.86 1riqA1 VAL 366 HG13 -0.33 0.01 0.04 -0.04 0.97 0.64 1riqA1 VAL 366 HG23 -0.38 0.06 0.04 -0.04 0.95 0.63 1riqA1 ILE 367 H -0.15 0.49 -0.35 -0.55 8.25 7.69 1riqA1 ILE 367 HA -0.07 -0.02 0.43 -0.75 4.18 3.77 1riqA1 ILE 367 HB -0.08 0.12 0.22 -0.04 1.89 2.11 1riqA1 ILE 367 HG12 -0.06 -0.09 -0.03 -0.04 1.49 1.26 1riqA1 ILE 367 HG13 -0.10 0.12 -0.01 -0.04 1.21 1.18 1riqA1 ILE 367 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 1riqA1 ILE 367 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.56 1riqA1 GLN 368 H -0.07 0.79 0.03 -0.55 8.47 8.68 1riqA1 GLN 368 HA -0.03 0.03 0.38 -0.75 4.36 3.98 1riqA1 GLN 368 HB2 -0.04 0.16 0.15 -0.04 2.15 2.38 1riqA1 GLN 368 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 1riqA1 GLN 368 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.34 1riqA1 GLN 368 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.30 1riqA1 GLN 368 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 1riqA1 GLN 368 HE22 -0.03 0.05 0.01 -0.04 7.69 7.68 1riqA1 LYS 369 H -0.06 0.44 -0.34 -0.55 8.42 7.92 1riqA1 LYS 369 HA -0.02 0.02 0.46 -0.75 4.32 4.03 1riqA1 LYS 369 HB2 -0.04 0.11 0.11 -0.04 1.87 2.02 1riqA1 LYS 369 HB3 -0.05 0.05 0.10 -0.04 1.79 1.84 1riqA1 LYS 369 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.35 1riqA1 LYS 369 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1riqA1 LYS 369 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1riqA1 LYS 369 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1riqA1 LYS 369 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1riqA1 LYS 369 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1riqA1 ALA 370 H -0.04 0.41 -0.46 -0.55 8.40 7.77 1riqA1 ALA 370 HA -0.02 -0.03 0.55 -0.75 4.34 4.09 1riqA1 ALA 370 HB3 -0.03 0.04 0.09 -0.04 1.41 1.46 1riqA1 LEU 371 H -0.02 0.52 0.07 -0.55 8.37 8.39 1riqA1 LEU 371 HA -0.01 0.15 0.32 -0.75 4.35 4.06 1riqA1 LEU 371 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.64 1riqA1 LEU 371 HB3 -0.02 0.06 0.09 -0.04 1.64 1.73 1riqA1 LEU 371 HG -0.02 0.18 0.10 -0.04 1.64 1.86 1riqA1 LEU 371 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.78 1riqA1 LEU 371 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1riqA1 GLU 372 H -0.02 0.22 -0.74 -0.55 8.60 7.52 1riqA1 GLU 372 HA -0.01 0.05 0.52 -0.75 4.29 4.10 1riqA1 GLU 372 HB2 -0.02 0.15 0.14 -0.04 2.09 2.32 1riqA1 GLU 372 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 1riqA1 GLU 372 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.24 1riqA1 GLU 372 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 1riqA1 GLU 373 H -0.01 0.43 -0.08 -0.55 8.60 8.39 1riqA1 GLU 373 HA -0.00 0.06 0.58 -0.75 4.29 4.17 1riqA1 GLU 373 HB2 -0.01 0.19 0.26 -0.04 2.09 2.49 1riqA1 GLU 373 HB3 -0.00 -0.10 0.23 -0.04 1.99 2.07 1riqA1 GLU 373 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.31 1riqA1 GLU 373 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1riqA1 GLY 374 H -0.01 0.24 -0.98 -0.55 8.43 7.13 1riqA1 GLY 374 HA2 -0.01 0.08 0.24 -0.51 4.01 3.81 1riqA1 GLY 374 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 1riqA1 ARG 375 H -0.01 0.41 -0.27 -0.55 8.46 8.04 1riqA1 ARG 375 HA -0.00 0.04 0.53 -0.75 4.34 4.16 1riqA1 ARG 375 HB2 -0.01 0.03 0.09 -0.04 1.90 1.96 1riqA1 ARG 375 HB3 -0.00 -0.11 0.10 -0.04 1.80 1.74 1riqA1 ARG 375 HG2 0.00 -0.02 0.03 -0.04 1.67 1.63 1riqA1 ARG 375 HG3 -0.00 0.11 0.00 -0.04 1.67 1.74 1riqA1 ARG 375 HD2 0.00 -0.07 0.05 -0.04 3.22 3.16 1riqA1 ARG 375 HD3 0.00 -0.04 0.03 -0.04 3.22 3.18 1riqA1 LYS 376 H -0.00 0.01 0.16 -0.55 8.42 8.03 1riqA1 LYS 376 HA -0.01 0.34 0.93 -0.75 4.32 4.83 1riqA1 LYS 376 HB2 -0.00 -0.10 0.04 -0.04 1.87 1.77 1riqA1 LYS 376 HB3 -0.00 0.03 0.14 -0.04 1.79 1.92 1riqA1 LYS 376 HG2 -0.00 0.01 -0.10 -0.04 1.46 1.33 1riqA1 LYS 376 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.35 1riqA1 LYS 376 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1riqA1 LYS 376 HD3 -0.01 0.19 -0.23 -0.04 1.68 1.59 1riqA1 LYS 376 HE2 -0.00 0.22 -0.07 -0.04 2.99 3.10 1riqA1 LYS 376 HE3 -0.00 -0.10 -0.03 -0.04 2.99 2.82 1riqA1 THR 377 H -0.00 0.15 0.07 -0.55 8.28 7.95 1riqA1 THR 377 HA -0.01 0.14 0.69 -0.75 4.39 4.46 1riqA1 THR 377 HB -0.00 0.01 -0.19 -0.04 4.32 4.10 1riqA1 THR 377 HG23 -0.00 -0.03 -0.34 -0.04 1.22 0.81 1riqA1 LEU 378 H -0.01 0.59 0.34 -0.55 8.37 8.74 1riqA1 LEU 378 HA -0.01 0.15 0.74 -0.75 4.35 4.47 1riqA1 LEU 378 HB2 -0.02 -0.08 0.11 -0.04 1.64 1.61 1riqA1 LEU 378 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.55 1riqA1 LEU 378 HG -0.03 0.06 -0.11 -0.04 1.64 1.51 1riqA1 LEU 378 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1riqA1 LEU 378 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 1riqA1 SER 379 H 0.03 0.18 0.15 -0.55 8.46 8.27 1riqA1 SER 379 HA 0.04 0.12 0.47 -0.75 4.49 4.37 1riqA1 SER 379 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 1riqA1 SER 379 HB3 0.04 0.19 0.15 -0.04 3.93 4.27 1riqA1 GLY 380 H 0.08 0.18 0.14 -0.55 8.43 8.29 1riqA1 GLY 380 HA2 0.22 0.15 0.33 -0.51 4.01 4.20 1riqA1 GLY 380 HA3 0.18 0.15 -0.36 -0.51 4.01 3.47 1riqA1 LYS 381 H 0.11 0.05 -0.15 -0.55 8.42 7.87 1riqA1 LYS 381 HA 0.20 0.14 0.40 -0.75 4.32 4.30 1riqA1 LYS 381 HB2 0.08 0.02 0.09 -0.04 1.87 2.02 1riqA1 LYS 381 HB3 0.10 -0.04 0.06 -0.04 1.79 1.87 1riqA1 LYS 381 HG2 0.13 0.04 -0.20 -0.04 1.46 1.39 1riqA1 LYS 381 HG3 0.12 0.03 0.02 -0.04 1.46 1.59 1riqA1 LYS 381 HD2 0.07 0.00 -0.02 -0.04 1.69 1.70 1riqA1 LYS 381 HD3 0.07 0.06 -0.03 -0.04 1.68 1.74 1riqA1 LYS 381 HE2 0.04 -0.07 0.02 -0.04 2.99 2.93 1riqA1 LYS 381 HE3 0.03 0.05 -0.00 -0.04 2.99 3.03 1riqA1 GLU 382 H 0.13 0.02 -0.26 -0.55 8.60 7.94 1riqA1 GLU 382 HA 0.27 0.12 0.39 -0.75 4.29 4.31 1riqA1 GLU 382 HB2 0.06 0.01 0.02 -0.04 2.09 2.14 1riqA1 GLU 382 HB3 0.06 0.11 0.02 -0.04 1.99 2.13 1riqA1 GLU 382 HG2 0.10 0.10 0.02 -0.04 2.34 2.52 1riqA1 GLU 382 HG3 0.09 -0.16 0.05 -0.04 2.34 2.28 1riqA1 VAL 383 H 0.13 0.34 -0.38 -0.55 8.24 7.78 1riqA1 VAL 383 HA 0.01 0.09 0.38 -0.75 4.13 3.85 1riqA1 VAL 383 HB 0.03 0.03 0.12 -0.04 2.12 2.26 1riqA1 VAL 383 HG13 -0.89 0.00 -0.16 -0.04 0.97 -0.12 1riqA1 VAL 383 HG23 -0.09 0.05 -0.10 -0.04 0.95 0.77 1riqA1 PHE 384 H 0.45 0.65 -0.09 -0.55 8.34 8.81 1riqA1 PHE 384 HA 0.62 0.03 0.33 -0.75 4.62 4.84 1riqA1 PHE 384 HB2 0.29 0.00 0.10 -0.04 3.15 3.50 1riqA1 PHE 384 HB3 0.17 0.09 0.13 -0.04 3.06 3.41 1riqA1 PHE 384 HD2 0.14 -0.00 -0.08 -0.04 7.28 7.29 1riqA1 PHE 384 HE2 0.06 0.04 -0.05 -0.04 7.38 7.40 1riqA1 PHE 384 HZ 0.01 0.07 -0.03 -0.04 7.32 7.33 1riqA1 THR 385 H 0.24 0.50 -0.24 -0.55 8.28 8.23 1riqA1 THR 385 HA -0.11 0.00 0.42 -0.75 4.39 3.95 1riqA1 THR 385 HB 0.14 0.11 0.13 -0.04 4.32 4.65 1riqA1 THR 385 HG23 -0.38 -0.00 -0.08 -0.04 1.22 0.72 1riqA1 ALA 386 H 0.16 0.49 -0.18 -0.55 8.40 8.32 1riqA1 ALA 386 HA 0.10 0.03 0.45 -0.75 4.34 4.17 1riqA1 ALA 386 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1riqA1 TYR 387 H 0.16 0.44 -0.25 -0.55 8.29 8.10 1riqA1 TYR 387 HA 0.10 0.31 0.48 -0.75 4.56 4.69 1riqA1 TYR 387 HB2 0.05 -0.02 0.02 -0.04 3.06 3.07 1riqA1 TYR 387 HB3 0.06 -0.00 0.15 -0.04 2.98 3.15 1riqA1 TYR 387 HD2 0.16 0.16 -0.01 -0.04 7.15 7.41 1riqA1 TYR 387 HE2 0.15 0.05 0.03 -0.04 6.85 7.03 1riqA1 ASP 388 H -0.30 0.82 0.09 -0.55 8.40 8.46 1riqA1 ASP 388 HA -0.41 0.07 0.67 -0.75 4.63 4.20 1riqA1 ASP 388 HB2 -1.32 -0.06 0.06 -0.04 2.71 1.35 1riqA1 ASP 388 HB3 -0.97 0.02 0.08 -0.04 2.70 1.78 1riqA1 THR 389 H -0.26 0.45 0.13 -0.55 8.28 8.05 1riqA1 THR 389 HA -0.28 0.09 0.63 -0.75 4.39 4.08 1riqA1 THR 389 HB -0.46 0.22 0.17 -0.04 4.32 4.21 1riqA1 THR 389 HG23 -0.80 -0.01 -0.10 -0.04 1.22 0.27 1riqA1 TYR 390 H -0.07 0.25 -0.05 -0.55 8.29 7.87 1riqA1 TYR 390 HA 0.04 0.21 0.87 -0.75 4.56 4.94 1riqA1 TYR 390 HB2 -0.13 0.07 0.19 -0.04 3.06 3.15 1riqA1 TYR 390 HB3 0.12 0.04 0.18 -0.04 2.98 3.27 1riqA1 TYR 390 HD2 -0.17 0.04 -0.02 -0.04 7.15 6.96 1riqA1 TYR 390 HE2 -0.34 -0.05 -0.11 -0.04 6.85 6.31 1riqA1 GLY 391 H 0.01 0.09 -0.55 -0.55 8.43 7.44 1riqA1 GLY 391 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 1riqA1 GLY 391 HA3 0.11 0.01 0.32 -0.51 4.01 3.95 1riqA1 PHE 392 H 0.46 0.39 -0.26 -0.55 8.34 8.38 1riqA1 PHE 392 HA 0.04 0.13 0.48 -0.75 4.62 4.52 1riqA1 PHE 392 HB2 0.11 0.07 -0.11 -0.04 3.15 3.18 1riqA1 PHE 392 HB3 0.07 -0.06 -0.16 -0.04 3.06 2.87 1riqA1 PHE 392 HD2 0.07 0.03 -0.17 -0.04 7.28 7.16 1riqA1 PHE 392 HE2 0.02 0.06 0.01 -0.04 7.38 7.43 1riqA1 PHE 392 HZ -0.04 0.26 0.13 -0.04 7.32 7.64 1riqA1 PRO 393 HA 0.35 0.12 0.44 -0.51 4.44 4.83 1riqA1 PRO 393 HB2 0.00 -0.22 0.04 -0.04 2.28 2.06 1riqA1 PRO 393 HB3 0.03 0.08 0.09 -0.04 2.02 2.17 1riqA1 PRO 393 HG2 -0.16 0.04 0.09 -0.04 2.03 1.97 1riqA1 PRO 393 HG3 -0.06 0.10 0.06 -0.04 2.03 2.09 1riqA1 PRO 393 HD2 -0.16 0.05 0.19 -0.04 3.68 3.72 1riqA1 PRO 393 HD3 -0.13 0.41 0.32 -0.04 3.65 4.20 1riqA1 VAL 394 H 0.13 0.30 0.18 -0.55 8.24 8.30 1riqA1 VAL 394 HA -0.09 0.08 0.34 -0.75 4.13 3.71 1riqA1 VAL 394 HB -0.09 0.03 0.09 -0.04 2.12 2.11 1riqA1 VAL 394 HG13 -0.22 -0.02 -0.13 -0.04 0.97 0.56 1riqA1 VAL 394 HG23 -0.37 0.03 -0.03 -0.04 0.95 0.54 1riqA1 ASP 395 H -0.02 0.19 -0.11 -0.55 8.40 7.90 1riqA1 ASP 395 HA -0.03 0.03 0.37 -0.75 4.63 4.25 1riqA1 ASP 395 HB2 -0.02 0.04 0.01 -0.04 2.71 2.69 1riqA1 ASP 395 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.67 1riqA1 LEU 396 H 0.03 0.15 -0.39 -0.55 8.37 7.60 1riqA1 LEU 396 HA 0.05 0.08 0.41 -0.75 4.35 4.14 1riqA1 LEU 396 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1riqA1 LEU 396 HB3 0.04 0.14 0.03 -0.04 1.64 1.80 1riqA1 LEU 396 HG 0.07 -0.02 -0.17 -0.04 1.64 1.47 1riqA1 LEU 396 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1riqA1 LEU 396 HD23 -0.35 0.02 -0.07 -0.04 0.89 0.45 1riqA1 ILE 397 H 0.08 0.45 -0.26 -0.55 8.25 7.97 1riqA1 ILE 397 HA 0.12 0.07 0.31 -0.75 4.18 3.92 1riqA1 ILE 397 HB -0.03 0.09 0.07 -0.04 1.89 1.98 1riqA1 ILE 397 HG12 0.14 -0.03 -0.09 -0.04 1.49 1.47 1riqA1 ILE 397 HG13 0.21 0.21 -0.16 -0.04 1.21 1.43 1riqA1 ILE 397 HG23 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1riqA1 ILE 397 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.71 1riqA1 ASP 398 H -0.01 0.47 -0.20 -0.55 8.40 8.11 1riqA1 ASP 398 HA -0.02 -0.03 0.34 -0.75 4.63 4.16 1riqA1 ASP 398 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 1riqA1 ASP 398 HB3 -0.01 0.14 0.11 -0.04 2.70 2.89 1riqA1 GLU 399 H 0.03 0.51 -0.19 -0.55 8.60 8.40 1riqA1 GLU 399 HA 0.05 -0.01 0.35 -0.75 4.29 3.92 1riqA1 GLU 399 HB2 0.10 0.02 0.10 -0.04 2.09 2.27 1riqA1 GLU 399 HB3 0.07 0.12 0.13 -0.04 1.99 2.27 1riqA1 GLU 399 HG2 0.13 0.02 -0.19 -0.04 2.34 2.25 1riqA1 GLU 399 HG3 0.21 -0.05 0.01 -0.04 2.34 2.47 1riqA1 ILE 400 H 0.03 0.45 -0.30 -0.55 8.25 7.88 1riqA1 ILE 400 HA -0.00 0.04 0.37 -0.75 4.18 3.84 1riqA1 ILE 400 HB 0.03 0.07 0.10 -0.04 1.89 2.05 1riqA1 ILE 400 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 1riqA1 ILE 400 HG13 0.03 0.19 0.06 -0.04 1.21 1.45 1riqA1 ILE 400 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1riqA1 ILE 400 HD13 0.18 -0.02 -0.08 -0.04 0.88 0.91 1riqA1 ALA 401 H -0.00 0.53 -0.10 -0.55 8.40 8.28 1riqA1 ALA 401 HA -0.02 -0.01 0.32 -0.75 4.34 3.87 1riqA1 ALA 401 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.21 1riqA1 ARG 402 H 0.00 0.58 -0.28 -0.55 8.46 8.21 1riqA1 ARG 402 HA -0.00 0.12 0.40 -0.75 4.34 4.10 1riqA1 ARG 402 HB2 -0.00 0.01 0.08 -0.04 1.90 1.94 1riqA1 ARG 402 HB3 0.01 0.17 0.12 -0.04 1.80 2.07 1riqA1 ARG 402 HG2 -0.02 -0.00 -0.13 -0.04 1.67 1.48 1riqA1 ARG 402 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.59 1riqA1 ARG 402 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 1riqA1 ARG 402 HD3 -0.05 -0.05 -0.04 -0.04 3.22 3.04 1riqA1 GLU 403 H 0.02 0.46 -0.26 -0.55 8.60 8.28 1riqA1 GLU 403 HA 0.05 -0.03 0.36 -0.75 4.29 3.91 1riqA1 GLU 403 HB2 0.02 0.12 0.05 -0.04 2.09 2.23 1riqA1 GLU 403 HB3 0.04 -0.10 0.12 -0.04 1.99 2.01 1riqA1 GLU 403 HG2 0.10 -0.10 0.05 -0.04 2.34 2.36 1riqA1 GLU 403 HG3 0.04 0.38 0.24 -0.04 2.34 2.96 1riqA1 LYS 404 H 0.00 0.42 -0.70 -0.55 8.42 7.59 1riqA1 LYS 404 HA 0.00 0.17 0.93 -0.75 4.32 4.67 1riqA1 LYS 404 HB2 -0.02 0.06 0.07 -0.04 1.87 1.94 1riqA1 LYS 404 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1riqA1 LYS 404 HG2 -0.01 0.02 -0.25 -0.04 1.46 1.18 1riqA1 LYS 404 HG3 -0.02 -0.07 -0.06 -0.04 1.46 1.27 1riqA1 LYS 404 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1riqA1 LYS 404 HD3 -0.00 0.11 -0.04 -0.04 1.68 1.70 1riqA1 LYS 404 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1riqA1 LYS 404 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1riqA1 GLY 405 H 0.00 0.69 -0.08 -0.55 8.43 8.50 1riqA1 GLY 405 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 1riqA1 GLY 405 HA3 -0.00 0.03 0.44 -0.51 4.01 3.97 1riqA1 LEU 406 H -0.01 0.32 -0.36 -0.55 8.37 7.77 1riqA1 LEU 406 HA -0.01 0.27 0.71 -0.75 4.35 4.56 1riqA1 LEU 406 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.53 1riqA1 LEU 406 HB3 -0.02 -0.12 -0.12 -0.04 1.64 1.34 1riqA1 LEU 406 HG -0.02 0.16 -0.17 -0.04 1.64 1.58 1riqA1 LEU 406 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1riqA1 LEU 406 HD23 -0.01 0.00 -0.33 -0.04 0.89 0.51 1riqA1 GLY 407 H -0.01 0.30 0.31 -0.55 8.43 8.49 1riqA1 GLY 407 HA2 -0.01 0.24 0.84 -0.51 4.01 4.56 1riqA1 GLY 407 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1riqA1 ILE 408 H -0.02 0.21 0.15 -0.55 8.25 8.04 1riqA1 ILE 408 HA -0.03 0.14 1.05 -0.75 4.18 4.59 1riqA1 ILE 408 HB -0.10 -0.01 -0.09 -0.04 1.89 1.65 1riqA1 ILE 408 HG12 -0.04 0.01 0.10 -0.04 1.49 1.51 1riqA1 ILE 408 HG13 -0.05 -0.10 -0.07 -0.04 1.21 0.95 1riqA1 ILE 408 HG23 -0.06 0.03 -0.22 -0.04 0.93 0.64 1riqA1 ILE 408 HD13 -0.13 0.02 -0.07 -0.04 0.88 0.66 1riqA1 ASP 409 H 0.00 0.68 0.14 -0.55 8.40 8.68 1riqA1 ASP 409 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1riqA1 ASP 409 HB2 0.03 0.24 0.08 -0.04 2.71 3.02 1riqA1 ASP 409 HB3 0.06 -0.16 0.16 -0.04 2.70 2.71 1riqA1 LEU 410 H 0.03 0.41 0.29 -0.55 8.37 8.55 1riqA1 LEU 410 HA 0.11 0.10 0.33 -0.75 4.35 4.13 1riqA1 LEU 410 HB2 0.04 -0.01 0.12 -0.04 1.64 1.74 1riqA1 LEU 410 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 1riqA1 LEU 410 HG 0.01 0.19 0.12 -0.04 1.64 1.93 1riqA1 LEU 410 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1riqA1 LEU 410 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1riqA1 GLU 411 H 0.05 0.16 -0.06 -0.55 8.60 8.21 1riqA1 GLU 411 HA 0.04 0.16 0.68 -0.75 4.29 4.42 1riqA1 GLU 411 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 1riqA1 GLU 411 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 1riqA1 GLU 411 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1riqA1 GLU 411 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 1riqA1 GLY 412 H 0.07 0.12 -0.29 -0.55 8.43 7.78 1riqA1 GLY 412 HA2 0.04 0.16 0.58 -0.51 4.01 4.28 1riqA1 GLY 412 HA3 0.07 -0.03 0.35 -0.51 4.01 3.88 1riqA1 PHE 413 H 0.20 0.34 -0.24 -0.55 8.34 8.09 1riqA1 PHE 413 HA 0.04 0.07 0.52 -0.75 4.62 4.49 1riqA1 PHE 413 HB2 0.02 0.07 0.05 -0.04 3.15 3.24 1riqA1 PHE 413 HB3 0.00 0.10 0.09 -0.04 3.06 3.21 1riqA1 PHE 413 HD2 0.04 0.02 -0.01 -0.04 7.28 7.30 1riqA1 PHE 413 HE2 0.02 0.04 -0.13 -0.04 7.38 7.27 1riqA1 PHE 413 HZ -0.75 0.09 -0.08 -0.04 7.32 6.54 1riqA1 GLN 414 H 0.07 0.33 -0.20 -0.55 8.47 8.12 1riqA1 GLN 414 HA -0.18 0.02 0.38 -0.75 4.36 3.83 1riqA1 GLN 414 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1riqA1 GLN 414 HB3 -0.00 0.09 0.21 -0.04 2.02 2.28 1riqA1 GLN 414 HG2 -0.01 0.08 0.01 -0.04 2.40 2.44 1riqA1 GLN 414 HG3 -0.04 0.03 -0.29 -0.04 2.39 2.04 1riqA1 GLN 414 HE21 -0.01 -0.30 -0.26 -0.04 6.97 6.35 1riqA1 GLN 414 HE22 0.00 0.20 -0.03 -0.04 7.69 7.82 1riqA1 CYS 415 H -0.03 0.44 -0.17 -0.55 8.50 8.20 1riqA1 CYS 415 HA -0.06 0.03 0.37 -0.75 4.58 4.16 1riqA1 CYS 415 HB2 -0.03 0.04 0.11 -0.04 2.97 3.05 1riqA1 CYS 415 HB3 -0.04 0.01 0.05 -0.04 2.97 2.95 1riqA1 GLU 416 H -0.09 0.35 -0.40 -0.55 8.60 7.92 1riqA1 GLU 416 HA -0.18 0.02 0.42 -0.75 4.29 3.79 1riqA1 GLU 416 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.03 1riqA1 GLU 416 HB3 -0.12 0.15 0.06 -0.04 1.99 2.04 1riqA1 GLU 416 HG2 -0.04 -0.00 -0.08 -0.04 2.34 2.18 1riqA1 GLU 416 HG3 -0.75 0.03 -0.08 -0.04 2.34 1.49 1riqA1 LEU 417 H -0.30 0.45 -0.26 -0.55 8.37 7.71 1riqA1 LEU 417 HA -0.32 0.09 0.46 -0.75 4.35 3.82 1riqA1 LEU 417 HB2 -0.30 0.04 0.16 -0.04 1.64 1.50 1riqA1 LEU 417 HB3 -0.18 -0.06 -0.04 -0.04 1.64 1.31 1riqA1 LEU 417 HG -1.06 0.10 -0.03 -0.04 1.64 0.61 1riqA1 LEU 417 HD13 -0.43 -0.03 -0.23 -0.04 0.93 0.19 1riqA1 LEU 417 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1riqA1 GLU 418 H -0.15 0.42 -0.24 -0.55 8.60 8.07 1riqA1 GLU 418 HA -0.08 0.05 0.59 -0.75 4.29 4.09 1riqA1 GLU 418 HB2 -0.08 0.16 0.20 -0.04 2.09 2.34 1riqA1 GLU 418 HB3 -0.06 -0.02 0.05 -0.04 1.99 1.91 1riqA1 GLU 418 HG2 -0.06 -0.07 0.05 -0.04 2.34 2.23 1riqA1 GLU 418 HG3 -0.08 0.11 0.02 -0.04 2.34 2.35 1riqA1 GLU 419 H -0.14 0.53 0.00 -0.55 8.60 8.44 1riqA1 GLU 419 HA -0.08 0.01 0.41 -0.75 4.29 3.88 1riqA1 GLU 419 HB2 -0.17 0.08 0.20 -0.04 2.09 2.16 1riqA1 GLU 419 HB3 -0.12 -0.00 -0.01 -0.04 1.99 1.81 1riqA1 GLU 419 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 1riqA1 GLU 419 HG3 -0.08 0.08 0.06 -0.04 2.34 2.36 1riqA1 GLN 420 H -0.25 0.49 -0.20 -0.55 8.47 7.96 1riqA1 GLN 420 HA -0.14 0.03 0.41 -0.75 4.36 3.91 1riqA1 GLN 420 HB2 -0.21 0.11 0.08 -0.04 2.15 2.09 1riqA1 GLN 420 HB3 -0.05 0.03 0.03 -0.04 2.02 1.98 1riqA1 GLN 420 HG2 -0.61 0.06 0.09 -0.04 2.40 1.90 1riqA1 GLN 420 HG3 -1.50 -0.01 0.01 -0.04 2.39 0.85 1riqA1 GLN 420 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.89 1riqA1 GLN 420 HE22 -0.30 -0.04 -0.03 -0.04 7.69 7.27 1riqA1 ARG 421 H -0.09 0.24 -0.45 -0.55 8.46 7.61 1riqA1 ARG 421 HA -0.02 0.09 0.44 -0.75 4.34 4.09 1riqA1 ARG 421 HB2 -0.05 0.11 0.20 -0.04 1.90 2.13 1riqA1 ARG 421 HB3 -0.05 0.13 0.27 -0.04 1.80 2.11 1riqA1 ARG 421 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.52 1riqA1 ARG 421 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 1riqA1 ARG 421 HD2 -0.02 0.04 0.03 -0.04 3.22 3.24 1riqA1 ARG 421 HD3 -0.04 0.03 0.04 -0.04 3.22 3.22 1riqA1 GLU 422 H -0.05 0.67 0.06 -0.55 8.60 8.74 1riqA1 GLU 422 HA -0.01 0.02 0.39 -0.75 4.29 3.94 1riqA1 GLU 422 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1riqA1 GLU 422 HB3 -0.04 0.08 0.14 -0.04 1.99 2.13 1riqA1 GLU 422 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 1riqA1 GLU 422 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1riqA1 ARG 423 H -0.04 0.47 -0.43 -0.55 8.46 7.91 1riqA1 ARG 423 HA 0.01 -0.07 0.49 -0.75 4.34 4.02 1riqA1 ARG 423 HB2 -0.08 0.03 0.10 -0.04 1.90 1.90 1riqA1 ARG 423 HB3 -0.09 0.12 0.20 -0.04 1.80 1.98 1riqA1 ARG 423 HG2 -0.30 -0.00 -0.17 -0.04 1.67 1.16 1riqA1 ARG 423 HG3 -0.18 -0.07 0.03 -0.04 1.67 1.42 1riqA1 ARG 423 HD2 -0.21 0.05 -0.03 -0.04 3.22 2.98 1riqA1 ARG 423 HD3 -0.35 -0.03 -0.03 -0.04 3.22 2.77 1riqA1 ALA 424 H -0.01 0.63 -0.06 -0.55 8.40 8.42 1riqA1 ALA 424 HA 0.10 0.00 0.45 -0.75 4.34 4.15 1riqA1 ALA 424 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1riqA1 ARG 425 H 0.02 0.45 -0.23 -0.55 8.46 8.15 1riqA1 ARG 425 HA 0.03 0.08 0.52 -0.75 4.34 4.21 1riqA1 ARG 425 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 1riqA1 ARG 425 HB3 0.02 -0.05 0.04 -0.04 1.80 1.76 1riqA1 ARG 425 HG2 0.02 -0.08 0.01 -0.04 1.67 1.57 1riqA1 ARG 425 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1riqA1 ARG 425 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 1riqA1 ARG 425 HD3 0.01 0.09 -0.02 -0.04 3.22 3.25 1riqA1 LYS 426 H 0.05 0.16 -0.59 -0.55 8.42 7.49 1riqA1 LYS 426 HA 0.02 0.17 0.95 -0.75 4.32 4.70 1riqA1 LYS 426 HB2 0.05 -0.12 0.20 -0.04 1.87 1.95 1riqA1 LYS 426 HB3 0.03 -0.06 0.03 -0.04 1.79 1.74 1riqA1 LYS 426 HG2 0.02 0.01 -0.19 -0.04 1.46 1.26 1riqA1 LYS 426 HG3 0.02 0.18 -0.11 -0.04 1.46 1.51 1riqA1 LYS 426 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1riqA1 LYS 426 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1riqA1 LYS 426 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1riqA1 LYS 426 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1riqA1 HIS 427 H 0.13 0.12 0.16 -0.55 8.41 8.28 1riqA1 HIS 427 HA -0.00 -0.02 0.21 -0.75 4.63 4.07 1riqA1 HIS 427 HB2 -0.00 -0.09 0.11 -0.04 3.26 3.24 1riqA1 HIS 427 HB3 -0.00 0.24 0.23 -0.04 3.20 3.62 1riqA1 HIS 427 HD2 0.00 -0.05 0.02 -0.04 6.97 6.90 1riqA1 HIS 427 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1riqA1 PRO 437 HA 0.02 -0.05 0.24 -0.51 4.44 4.15 1riqA1 PRO 437 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 1riqA1 PRO 437 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1riqA1 PRO 437 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1riqA1 PRO 437 HG3 0.01 -0.01 0.03 -0.04 2.03 2.03 1riqA1 PRO 437 HD2 0.02 -0.02 0.03 -0.04 3.68 3.66 1riqA1 PRO 437 HD3 0.02 0.00 0.03 -0.04 3.65 3.66 1riqA1 VAL 438 H 0.03 0.30 0.11 -0.55 8.24 8.13 1riqA1 VAL 438 HA 0.04 0.14 0.92 -0.75 4.13 4.47 1riqA1 VAL 438 HB 0.01 0.12 0.01 -0.04 2.12 2.22 1riqA1 VAL 438 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 1riqA1 VAL 438 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1riqA1 TYR 439 H 0.12 0.19 0.11 -0.55 8.29 8.16 1riqA1 TYR 439 HA -0.02 0.18 0.87 -0.75 4.56 4.83 1riqA1 TYR 439 HB2 -0.03 0.03 -0.02 -0.04 3.06 3.01 1riqA1 TYR 439 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.96 1riqA1 TYR 439 HD2 -0.10 0.01 -0.11 -0.04 7.15 6.91 1riqA1 TYR 439 HE2 -0.24 -0.02 -0.09 -0.04 6.85 6.46 1riqA1 SER 440 H -0.64 0.26 0.13 -0.55 8.46 7.66 1riqA1 SER 440 HA -0.39 0.15 0.79 -0.75 4.49 4.28 1riqA1 SER 440 HB2 -0.12 0.08 -0.27 -0.04 3.95 3.60 1riqA1 SER 440 HB3 -0.16 -0.00 -0.08 -0.04 3.93 3.65 1riqA1 HIS 441 H -0.24 0.14 0.08 -0.55 8.41 7.85 1riqA1 HIS 441 HA -0.15 0.10 0.54 -0.75 4.63 4.37 1riqA1 HIS 441 HB2 -0.03 -0.05 0.08 -0.04 3.26 3.22 1riqA1 HIS 441 HB3 -0.01 0.12 0.05 -0.04 3.20 3.31 1riqA1 HIS 441 HD2 0.04 0.00 0.00 -0.04 6.97 6.98 1riqA1 HIS 441 HE1 0.21 0.02 -0.03 -0.04 7.75 7.91 1riqA1 LEU 442 H 0.04 0.17 0.19 -0.55 8.37 8.22 1riqA1 LEU 442 HA -0.03 0.04 0.55 -0.75 4.35 4.15 1riqA1 LEU 442 HB2 -0.01 0.09 0.15 -0.04 1.64 1.84 1riqA1 LEU 442 HB3 -0.00 0.03 0.10 -0.04 1.64 1.73 1riqA1 LEU 442 HG -0.03 -0.04 0.10 -0.04 1.64 1.63 1riqA1 LEU 442 HD13 -0.02 0.03 0.03 -0.04 0.93 0.93 1riqA1 LEU 442 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 1riqA1 LYS 443 H -0.02 0.12 0.16 -0.55 8.42 8.13 1riqA1 LYS 443 HA -0.01 0.01 0.36 -0.75 4.32 3.92 1riqA1 LYS 443 HB2 0.01 0.33 0.47 -0.04 1.87 2.64 1riqA1 LYS 443 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1riqA1 LYS 443 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1riqA1 LYS 443 HG3 -0.01 -0.19 -0.59 -0.04 1.46 0.63 1riqA1 LYS 443 HD2 -0.02 0.12 -0.03 -0.04 1.69 1.73 1riqA1 LYS 443 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1riqA1 LYS 443 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1riqA1 LYS 443 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1riqA1 GLU 444 H 0.01 0.27 -0.67 -0.55 8.60 7.66 1riqA1 GLU 444 HA 0.04 0.16 0.76 -0.75 4.29 4.50 1riqA1 GLU 444 HB2 0.03 0.26 -0.01 -0.04 2.09 2.32 1riqA1 GLU 444 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1riqA1 GLU 444 HG2 0.06 -0.01 -0.41 -0.04 2.34 1.94 1riqA1 GLU 444 HG3 0.17 -0.04 -0.09 -0.04 2.34 2.35 1riqA1 LEU 445 H -0.02 -0.06 0.06 -0.55 8.37 7.80 1riqA1 LEU 445 HA -0.02 0.14 0.31 -0.75 4.35 4.02 1riqA1 LEU 445 HB2 -0.07 -0.14 0.07 -0.04 1.64 1.47 1riqA1 LEU 445 HB3 -0.07 0.12 -0.07 -0.04 1.64 1.58 1riqA1 LEU 445 HG -0.05 -0.04 0.04 -0.04 1.64 1.55 1riqA1 LEU 445 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.79 1riqA1 LEU 445 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 1riqA1 GLY 446 H -0.03 0.04 -0.25 -0.55 8.43 7.65 1riqA1 GLY 446 HA2 -0.02 0.09 0.30 -0.51 4.01 3.87 1riqA1 GLY 446 HA3 0.03 0.03 0.21 -0.51 4.01 3.77 1riqA1 LYS 447 H 0.06 0.07 -0.31 -0.55 8.42 7.69 1riqA1 LYS 447 HA 0.12 0.04 0.35 -0.75 4.32 4.08 1riqA1 LYS 447 HB2 0.08 0.08 0.16 -0.04 1.87 2.15 1riqA1 LYS 447 HB3 0.13 0.03 -0.04 -0.04 1.79 1.87 1riqA1 LYS 447 HG2 0.10 0.02 0.02 -0.04 1.46 1.56 1riqA1 LYS 447 HG3 0.07 -0.07 0.03 -0.04 1.46 1.44 1riqA1 LYS 447 HD2 0.05 0.02 0.05 -0.04 1.69 1.77 1riqA1 LYS 447 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 1riqA1 LYS 447 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 1riqA1 LYS 447 HE3 0.06 0.02 -0.00 -0.04 2.99 3.03 1riqA1 THR 448 H 0.08 0.64 -0.04 -0.55 8.28 8.41 1riqA1 THR 448 HA 0.20 0.02 0.35 -0.75 4.39 4.20 1riqA1 THR 448 HB 0.04 0.07 0.03 -0.04 4.32 4.41 1riqA1 THR 448 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 1riqA1 SER 449 H 0.07 0.55 -0.32 -0.55 8.46 8.22 1riqA1 SER 449 HA 0.13 0.05 0.27 -0.75 4.49 4.19 1riqA1 SER 449 HB2 -0.09 -0.04 0.05 -0.04 3.95 3.83 1riqA1 SER 449 HB3 0.02 0.06 0.06 -0.04 3.93 4.02 1riqA1 ALA 450 H 0.07 0.45 -0.56 -0.55 8.40 7.82 1riqA1 ALA 450 HA -0.08 -0.07 0.58 -0.75 4.34 4.01 1riqA1 ALA 450 HB3 -0.29 0.02 0.09 -0.04 1.41 1.18 1riqA1 PHE 451 H 0.20 0.58 -0.12 -0.55 8.34 8.46 1riqA1 PHE 451 HA 0.28 0.18 0.93 -0.75 4.62 5.25 1riqA1 PHE 451 HB2 0.08 0.06 0.08 -0.04 3.15 3.33 1riqA1 PHE 451 HB3 0.12 -0.07 0.16 -0.04 3.06 3.23 1riqA1 PHE 451 HD2 0.09 0.07 0.01 -0.04 7.28 7.42 1riqA1 PHE 451 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.36 1riqA1 PHE 451 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.28 1riqA1 VAL 452 H 0.07 0.29 -0.06 -0.55 8.24 7.99 1riqA1 VAL 452 HA -0.48 0.11 0.76 -0.75 4.13 3.76 1riqA1 VAL 452 HB -0.11 0.05 0.12 -0.04 2.12 2.13 1riqA1 VAL 452 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 1riqA1 VAL 452 HG23 0.04 0.04 -0.32 -0.04 0.95 0.67 1riqA1 GLY 453 H -0.59 0.51 0.27 -0.55 8.43 8.07 1riqA1 GLY 453 HA2 -0.17 0.19 0.63 -0.51 4.01 4.16 1riqA1 GLY 453 HA3 -0.23 -0.00 0.38 -0.51 4.01 3.64 1riqA1 ALA 454 H -0.49 0.28 0.13 -0.55 8.40 7.77 1riqA1 ALA 454 HA -0.11 0.06 0.30 -0.75 4.34 3.84 1riqA1 ALA 454 HB3 -0.77 0.04 0.02 -0.04 1.41 0.65 1riqA1 ALA 455 H -0.12 0.05 -0.29 -0.55 8.40 7.50 1riqA1 ALA 455 HA -0.03 0.15 0.41 -0.75 4.34 4.11 1riqA1 ALA 455 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 1riqA1 ALA 456 H -0.06 0.25 -0.27 -0.55 8.40 7.77 1riqA1 ALA 456 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1riqA1 ALA 456 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 1riqA1 LEU 457 H 0.00 0.29 -0.42 -0.55 8.37 7.69 1riqA1 LEU 457 HA 0.01 0.17 0.53 -0.75 4.35 4.31 1riqA1 LEU 457 HB2 0.08 0.05 -0.06 -0.04 1.64 1.66 1riqA1 LEU 457 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.64 1riqA1 LEU 457 HG -0.01 -0.02 -0.06 -0.04 1.64 1.50 1riqA1 LEU 457 HD13 0.00 0.04 -0.31 -0.04 0.93 0.63 1riqA1 LEU 457 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.74