============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 3 1.000 -35.474 75.529 31.464 -99.200 -91.000 PHE 9 1.000 -45.828 75.490 46.484 -99.200 -91.000 TYR 34 0.840 -36.624 67.802 54.931 -99.200 -91.000 TYR 41 0.840 -35.688 66.997 49.362 -99.200 -91.000 TYR 54 0.840 -25.312 66.402 46.476 -99.200 -91.000 HIS 57 0.900 -25.623 60.279 48.829 -99.200 -91.000 HIS 59 0.900 -26.618 52.512 46.462 -99.200 -91.000 TYR 71 0.840 -16.589 78.132 53.865 -99.200 -91.000 TYR 72 0.840 -15.783 71.433 51.642 -99.200 -91.000 HIS 79 0.900 -23.741 50.253 48.371 -99.200 -91.000 TRP 85 1.040 -22.864 66.872 49.122 -99.200 -91.000 TRP6 85 1.020 -24.516 68.541 49.376 -99.200 -91.000 HIS 92 0.900 -25.059 71.875 45.247 -99.200 -91.000 PHE 101 1.000 -21.113 52.402 58.303 -99.200 -91.000 TRP 110 1.040 -19.475 68.082 58.714 -99.200 -91.000 TRP6 110 1.020 -17.689 68.334 57.190 -99.200 -91.000 PHE 127 1.000 -21.883 47.239 64.613 -99.200 -91.000 HIS 129 0.900 -13.326 55.145 58.565 -99.200 -91.000 PHE 131 1.000 -14.825 60.138 56.798 -99.200 -91.000 PHE 133 1.000 -12.870 68.907 54.478 -99.200 -91.000 PHE 154 1.000 -15.490 64.588 65.568 -99.200 -91.000 PHE 160 1.000 -10.693 68.957 69.108 -99.200 -91.000 PHE 174 1.000 -15.571 55.534 70.381 -99.200 -91.000 PHE 179 1.000 -11.093 61.875 67.774 -99.200 -91.000 PHE 181 1.000 -14.297 51.679 74.926 -99.200 -91.000 PHE 185 1.000 -19.334 56.526 80.094 -99.200 -91.000 HIS 188 0.900 -29.930 55.805 78.012 -99.200 -91.000 PHE 191 1.000 -32.623 48.622 69.725 -99.200 -91.000 HIS 193 0.900 -34.055 54.957 69.514 -99.200 -91.000 TYR 197 0.840 -19.462 66.029 73.827 -99.200 -91.000 PHE 204 1.000 -21.457 62.514 77.080 -99.200 -91.000 TYR 216 0.840 -24.204 60.247 80.123 -99.200 -91.000 PHE 227 1.000 -32.122 66.908 81.442 -99.200 -91.000 HIS 237 0.900 -40.353 62.706 76.187 -99.200 -91.000 PHE 242 1.000 -38.518 56.895 68.057 -99.200 -91.000 TRP 246 1.040 -27.240 69.593 74.501 -99.200 -91.000 TRP6 246 1.020 -26.920 70.041 76.798 -99.200 -91.000 TRP 265 1.040 -36.442 67.634 78.660 -99.200 -91.000 TRP6 265 1.020 -37.595 66.390 80.312 -99.200 -91.000 TRP 291 1.040 -33.612 75.351 70.184 -99.200 -91.000 TRP6 291 1.020 -34.401 74.862 72.365 -99.200 -91.000 PHE 304 1.000 -48.424 66.034 58.375 -99.200 -91.000 PHE 307 1.000 -40.382 75.367 60.846 -99.200 -91.000 TYR 320 0.840 -49.997 70.394 57.866 -99.200 -91.000 HIS 322 0.900 -48.284 64.899 48.579 -99.200 -91.000 PHE 339 1.000 -57.542 71.298 46.531 -99.200 -91.000 HIS 346 0.900 -51.132 59.827 53.362 -99.200 -91.000 TRP 350 1.040 -49.301 71.756 48.090 -99.200 -91.000 TRP6 350 1.020 -47.317 71.670 49.370 -99.200 -91.000 PHE 361 1.000 -56.839 63.266 60.042 -99.200 -91.000 HIS 365 0.900 -59.735 57.380 47.237 -99.200 -91.000 PHE 381 1.000 -66.556 65.318 40.811 -99.200 -91.000 TRP 385 1.040 -54.035 51.646 41.605 -99.200 -91.000 TRP6 385 1.020 -51.850 50.812 41.941 -99.200 -91.000 HIS 388 0.900 -65.042 52.351 47.056 -99.200 -91.000 TYR 430 0.840 -57.224 45.448 33.485 -99.200 -91.000 HIS 432 0.900 -66.424 47.399 33.991 -99.200 -91.000 TYR 436 0.840 -70.900 60.556 40.544 -99.200 -91.000 HIS 438 0.900 -77.741 63.870 36.764 -99.200 -91.000 TYR 448 0.840 -60.799 50.331 24.985 -99.200 -91.000 PHE 461 1.000 -65.932 65.285 19.817 -99.200 -91.000 HIS 472 0.900 -60.587 52.280 21.689 -99.200 -91.000 TYR 474 0.840 -65.711 55.449 23.477 -99.200 -91.000 HIS 489 0.900 -50.885 57.685 19.730 -99.200 -91.000 PHE 498 1.000 -61.013 65.960 23.624 -99.200 -91.000 PHE 504 1.000 -54.781 72.315 17.685 -99.200 -91.000 TYR 517 0.840 -54.089 62.200 16.956 -99.200 -91.000 PHE 523 1.000 -61.515 63.583 17.307 -99.200 -91.000 HIS 527 0.900 -47.165 68.208 14.757 -99.200 -91.000 TRP 531 1.040 -43.909 67.873 18.096 -99.200 -91.000 TRP6 531 1.020 -45.840 68.971 18.919 -99.200 -91.000 PHE 533 1.000 -37.693 66.895 19.584 -99.200 -91.000 HIS 534 0.900 -40.860 63.816 27.309 -99.200 -91.000 TRP 543 1.040 -54.053 70.388 24.985 -99.200 -91.000 TRP6 543 1.020 -53.111 71.086 22.930 -99.200 -91.000 TRP 562 1.040 -44.276 68.747 23.638 -99.200 -91.000 TRP6 562 1.020 -42.690 67.547 22.354 -99.200 -91.000 HIS 570 0.900 -34.813 70.927 20.674 -99.200 -91.000 HIS 578 0.900 -40.349 67.138 39.551 -99.200 -91.000 TRP 588 1.040 -49.485 74.247 30.253 -99.200 -91.000 TRP6 588 1.020 -47.920 75.656 29.175 -99.200 -91.000 PHE 605 1.000 -45.856 76.216 41.954 -99.200 -91.000 TRP 606 1.040 -40.888 73.631 36.115 -99.200 -91.000 TRP6 606 1.020 -38.560 73.447 36.400 -99.200 -91.000 PHE 610 1.000 -46.605 83.045 25.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr0A1 SER 2 HA -0.13 -0.01 0.21 -0.75 4.49 3.80 1nr0A1 GLU 3 H -0.12 0.17 0.11 -0.55 8.60 8.21 1nr0A1 GLU 3 HA 0.00 0.08 0.48 -0.75 4.29 4.10 1nr0A1 PHE 4 H -0.49 0.32 -0.15 -0.55 8.34 7.46 1nr0A1 PHE 4 HA 0.00 0.33 0.77 -0.75 4.62 4.98 1nr0A1 PHE 4 HB2 0.04 -0.04 -0.03 -0.04 3.15 3.08 1nr0A1 PHE 4 HB3 -0.09 0.05 -0.30 -0.04 3.06 2.67 1nr0A1 PHE 4 HD2 0.05 -0.05 -0.33 -0.04 7.28 6.91 1nr0A1 PHE 4 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 1nr0A1 PHE 4 HZ -0.08 0.01 0.01 -0.04 7.32 7.22 1nr0A1 SER 5 H 0.27 0.44 0.31 -0.55 8.46 8.93 1nr0A1 SER 5 HA 0.06 0.11 0.60 -0.75 4.49 4.50 1nr0A1 SER 5 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 1nr0A1 SER 5 HB3 -0.06 0.11 -0.11 -0.04 3.93 3.83 1nr0A1 GLN 6 H 0.09 0.18 0.15 -0.55 8.47 8.34 1nr0A1 GLN 6 HA -0.50 0.20 0.86 -0.75 4.36 4.17 1nr0A1 GLN 6 HB2 -0.57 -0.01 0.10 -0.04 2.15 1.63 1nr0A1 GLN 6 HB3 -0.19 -0.00 0.17 -0.04 2.02 1.95 1nr0A1 GLN 6 HG2 -0.40 -0.05 -0.19 -0.04 2.40 1.72 1nr0A1 GLN 6 HG3 -1.08 0.03 0.10 -0.04 2.39 1.39 1nr0A1 GLN 6 HE21 -0.14 0.02 -0.10 -0.04 6.97 6.70 1nr0A1 GLN 6 HE22 -0.20 -0.01 -0.29 -0.04 7.69 7.15 1nr0A1 THR 7 H -0.22 0.45 0.30 -0.55 8.28 8.27 1nr0A1 THR 7 HA -0.09 0.17 0.77 -0.75 4.39 4.50 1nr0A1 THR 7 HB -0.07 -0.01 0.04 -0.04 4.32 4.23 1nr0A1 THR 7 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1nr0A1 ALA 8 H -0.23 0.23 0.22 -0.55 8.40 8.07 1nr0A1 ALA 8 HA -0.11 0.26 0.58 -0.75 4.34 4.32 1nr0A1 ALA 8 HB3 -0.30 0.01 -0.09 -0.04 1.41 0.99 1nr0A1 LEU 9 H -0.01 0.45 0.30 -0.55 8.37 8.58 1nr0A1 LEU 9 HA -0.13 0.18 0.92 -0.75 4.35 4.58 1nr0A1 LEU 9 HB2 -0.09 -0.01 -0.07 -0.04 1.64 1.42 1nr0A1 LEU 9 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 1nr0A1 LEU 9 HG 0.10 0.00 -0.50 -0.04 1.64 1.19 1nr0A1 LEU 9 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 1nr0A1 LEU 9 HD23 0.09 -0.01 -0.21 -0.04 0.89 0.72 1nr0A1 PHE 10 H -0.06 0.68 0.21 -0.55 8.34 8.62 1nr0A1 PHE 10 HA -0.05 0.27 0.80 -0.75 4.62 4.88 1nr0A1 PHE 10 HB2 -0.67 -0.11 0.20 -0.04 3.15 2.53 1nr0A1 PHE 10 HB3 -1.40 0.04 0.05 -0.04 3.06 1.71 1nr0A1 PHE 10 HD2 -0.63 0.12 -0.27 -0.04 7.28 6.47 1nr0A1 PHE 10 HE2 -0.01 -0.04 -0.23 -0.04 7.38 7.06 1nr0A1 PHE 10 HZ -0.24 0.11 -0.11 -0.04 7.32 7.04 1nr0A1 PRO 11 HA 0.13 -0.05 0.57 -0.51 4.44 4.58 1nr0A1 PRO 11 HB2 0.12 0.15 -0.12 -0.04 2.28 2.38 1nr0A1 PRO 11 HB3 0.19 -0.05 -0.10 -0.04 2.02 2.02 1nr0A1 PRO 11 HG2 0.21 0.09 -0.08 -0.04 2.03 2.21 1nr0A1 PRO 11 HG3 0.17 -0.03 -0.06 -0.04 2.03 2.07 1nr0A1 PRO 11 HD2 0.23 0.12 0.17 -0.04 3.68 4.16 1nr0A1 PRO 11 HD3 0.18 0.29 -0.07 -0.04 3.65 4.01 1nr0A1 SER 12 H 0.04 -0.04 -0.01 -0.55 8.46 7.90 1nr0A1 SER 12 HA 0.13 0.15 0.45 -0.75 4.49 4.47 1nr0A1 SER 12 HB2 0.07 0.00 -0.06 -0.04 3.95 3.91 1nr0A1 SER 12 HB3 -0.48 -0.15 -0.06 -0.04 3.93 3.20 1nr0A1 LEU 13 H 0.08 0.62 0.24 -0.55 8.37 8.76 1nr0A1 LEU 13 HA -0.08 0.10 0.43 -0.75 4.35 4.04 1nr0A1 LEU 13 HB2 0.02 -0.12 -0.35 -0.04 1.64 1.15 1nr0A1 LEU 13 HB3 -0.08 0.23 -0.07 -0.04 1.64 1.68 1nr0A1 LEU 13 HG 0.14 -0.09 -0.29 -0.04 1.64 1.36 1nr0A1 LEU 13 HD13 0.19 -0.10 -0.65 -0.04 0.93 0.33 1nr0A1 LEU 13 HD23 0.03 0.09 -0.25 -0.04 0.89 0.72 1nr0A1 PRO 14 HA -0.09 0.10 0.35 -0.51 4.44 4.29 1nr0A1 PRO 14 HB2 -0.19 0.14 -0.03 -0.04 2.28 2.16 1nr0A1 PRO 14 HB3 -0.76 -0.09 0.01 -0.04 2.02 1.14 1nr0A1 PRO 14 HG2 -0.26 -0.01 -0.06 -0.04 2.03 1.65 1nr0A1 PRO 14 HG3 -0.43 -0.04 -0.08 -0.04 2.03 1.44 1nr0A1 PRO 14 HD2 -0.34 0.34 0.15 -0.04 3.68 3.79 1nr0A1 PRO 14 HD3 -1.24 0.06 0.03 -0.04 3.65 2.46 1nr0A1 ARG 15 H 0.05 0.62 0.41 -0.55 8.46 8.98 1nr0A1 ARG 15 HA 0.00 -0.01 0.56 -0.75 4.34 4.15 1nr0A1 ARG 15 HB2 0.07 -0.15 0.26 -0.04 1.90 2.04 1nr0A1 ARG 15 HB3 0.05 0.10 0.19 -0.04 1.80 2.10 1nr0A1 ARG 15 HG2 0.02 0.00 -0.22 -0.04 1.67 1.43 1nr0A1 ARG 15 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1nr0A1 ARG 15 HD2 0.04 -0.05 0.00 -0.04 3.22 3.18 1nr0A1 ARG 15 HD3 0.06 -0.13 0.09 -0.04 3.22 3.20 1nr0A1 THR 16 H -0.03 0.18 0.20 -0.55 8.28 8.07 1nr0A1 THR 16 HA -0.07 0.21 0.74 -0.75 4.39 4.51 1nr0A1 THR 16 HB -0.13 -0.05 -0.02 -0.04 4.32 4.08 1nr0A1 THR 16 HG23 -0.13 0.06 -0.34 -0.04 1.22 0.77 1nr0A1 ALA 17 H -0.10 0.38 0.12 -0.55 8.40 8.25 1nr0A1 ALA 17 HA -0.04 0.09 0.78 -0.75 4.34 4.41 1nr0A1 ALA 17 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1nr0A1 ARG 18 H -0.05 0.10 0.10 -0.55 8.46 8.06 1nr0A1 ARG 18 HA -0.10 0.01 0.39 -0.75 4.34 3.88 1nr0A1 ARG 18 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 1nr0A1 ARG 18 HB3 -0.03 0.01 0.00 -0.04 1.80 1.74 1nr0A1 ARG 18 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 1nr0A1 ARG 18 HG3 -0.03 0.02 0.07 -0.04 1.67 1.68 1nr0A1 ARG 18 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1nr0A1 ARG 18 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1nr0A1 GLY 19 H -0.15 0.08 0.16 -0.55 8.43 7.98 1nr0A1 GLY 19 HA2 -0.12 -0.04 0.29 -0.51 4.01 3.63 1nr0A1 GLY 19 HA3 0.02 0.01 0.36 -0.51 4.01 3.88 1nr0A1 THR 20 H -0.39 0.33 -0.18 -0.55 8.28 7.50 1nr0A1 THR 20 HA -0.16 0.07 0.90 -0.75 4.39 4.45 1nr0A1 THR 20 HB -0.14 -0.00 0.05 -0.04 4.32 4.18 1nr0A1 THR 20 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.16 1nr0A1 ALA 21 H -0.16 0.05 0.15 -0.55 8.40 7.89 1nr0A1 ALA 21 HA -0.29 0.17 0.59 -0.75 4.34 4.05 1nr0A1 ALA 21 HB3 0.02 -0.00 0.17 -0.04 1.41 1.56 1nr0A1 VAL 22 H -0.08 0.57 0.25 -0.55 8.24 8.43 1nr0A1 VAL 22 HA -0.02 0.19 0.87 -0.75 4.13 4.41 1nr0A1 VAL 22 HB -0.06 -0.15 -0.07 -0.04 2.12 1.80 1nr0A1 VAL 22 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.83 1nr0A1 VAL 22 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.75 1nr0A1 VAL 23 H 0.05 0.27 0.24 -0.55 8.24 8.25 1nr0A1 VAL 23 HA 0.06 0.13 1.16 -0.75 4.13 4.73 1nr0A1 VAL 23 HB 0.08 -0.01 0.23 -0.04 2.12 2.38 1nr0A1 VAL 23 HG13 0.08 -0.01 0.08 -0.04 0.97 1.09 1nr0A1 VAL 23 HG23 0.06 0.04 0.03 -0.04 0.95 1.05 1nr0A1 LEU 24 H 0.08 0.15 0.26 -0.55 8.37 8.31 1nr0A1 LEU 24 HA 0.13 0.31 1.08 -0.75 4.35 5.12 1nr0A1 LEU 24 HB2 0.08 -0.04 0.01 -0.04 1.64 1.65 1nr0A1 LEU 24 HB3 0.10 0.04 0.15 -0.04 1.64 1.89 1nr0A1 LEU 24 HG 0.04 -0.04 -0.20 -0.04 1.64 1.40 1nr0A1 LEU 24 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.61 1nr0A1 LEU 24 HD23 0.11 0.02 -0.18 -0.04 0.89 0.80 1nr0A1 GLY 25 H 0.11 0.47 0.49 -0.55 8.43 8.96 1nr0A1 GLY 25 HA2 0.09 0.17 1.02 -0.51 4.01 4.77 1nr0A1 GLY 25 HA3 0.08 0.15 0.56 -0.51 4.01 4.29 1nr0A1 ASN 26 H 0.03 0.22 0.30 -0.55 8.53 8.53 1nr0A1 ASN 26 HA 0.03 0.14 0.57 -0.75 4.76 4.75 1nr0A1 ASN 26 HB2 0.04 -0.01 0.20 -0.04 2.88 3.07 1nr0A1 ASN 26 HB3 0.06 0.09 -0.11 -0.04 2.79 2.79 1nr0A1 ASN 26 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 1nr0A1 ASN 26 HD22 0.00 0.33 -0.34 -0.04 7.74 7.69 1nr0A1 THR 27 H 0.00 0.36 0.23 -0.55 8.28 8.32 1nr0A1 THR 27 HA -0.09 0.20 0.63 -0.75 4.39 4.37 1nr0A1 THR 27 HB -0.06 0.04 0.08 -0.04 4.32 4.34 1nr0A1 THR 27 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.11 1nr0A1 PRO 28 HA -0.09 0.12 0.41 -0.51 4.44 4.36 1nr0A1 PRO 28 HB2 -0.12 -0.08 0.09 -0.04 2.28 2.12 1nr0A1 PRO 28 HB3 -0.14 0.16 0.13 -0.04 2.02 2.13 1nr0A1 PRO 28 HG2 -0.26 0.04 -0.17 -0.04 2.03 1.60 1nr0A1 PRO 28 HG3 -0.24 0.17 0.06 -0.04 2.03 1.98 1nr0A1 PRO 28 HD2 -0.13 0.04 0.17 -0.04 3.68 3.71 1nr0A1 PRO 28 HD3 -0.18 0.15 0.26 -0.04 3.65 3.85 1nr0A1 ALA 29 H -0.05 0.08 -0.14 -0.55 8.40 7.74 1nr0A1 ALA 29 HA -0.02 0.17 0.50 -0.75 4.34 4.24 1nr0A1 ALA 29 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1nr0A1 GLY 30 H -0.00 0.51 -0.39 -0.55 8.43 7.99 1nr0A1 GLY 30 HA2 0.04 0.15 0.36 -0.51 4.01 4.06 1nr0A1 GLY 30 HA3 0.06 -0.12 0.59 -0.51 4.01 4.02 1nr0A1 ASP 31 H 0.02 0.02 -0.26 -0.55 8.40 7.64 1nr0A1 ASP 31 HA 0.05 0.16 0.49 -0.75 4.63 4.57 1nr0A1 ASP 31 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 1nr0A1 ASP 31 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 1nr0A1 LYS 32 H 0.04 0.07 -0.21 -0.55 8.42 7.76 1nr0A1 LYS 32 HA 0.07 0.26 0.84 -0.75 4.32 4.74 1nr0A1 LYS 32 HB2 0.02 -0.14 -0.11 -0.04 1.87 1.60 1nr0A1 LYS 32 HB3 0.04 0.13 -0.29 -0.04 1.79 1.63 1nr0A1 LYS 32 HG2 0.04 0.04 -0.25 -0.04 1.46 1.26 1nr0A1 LYS 32 HG3 0.03 -0.19 -0.62 -0.04 1.46 0.63 1nr0A1 LYS 32 HD2 0.02 -0.06 -0.15 -0.04 1.69 1.46 1nr0A1 LYS 32 HD3 0.04 0.09 -0.21 -0.04 1.68 1.56 1nr0A1 LYS 32 HE2 0.03 0.06 -0.10 -0.04 2.99 2.95 1nr0A1 LYS 32 HE3 0.02 -0.08 -0.12 -0.04 2.99 2.77 1nr0A1 ILE 33 H 0.08 0.69 0.25 -0.55 8.25 8.73 1nr0A1 ILE 33 HA 0.06 0.24 1.04 -0.75 4.18 4.77 1nr0A1 ILE 33 HB 0.10 0.05 0.13 -0.04 1.89 2.13 1nr0A1 ILE 33 HG12 0.14 0.12 0.01 -0.04 1.49 1.71 1nr0A1 ILE 33 HG13 0.13 -0.04 -0.31 -0.04 1.21 0.96 1nr0A1 ILE 33 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 1nr0A1 ILE 33 HD13 0.14 -0.00 -0.15 -0.04 0.88 0.83 1nr0A1 GLN 34 H 0.09 0.50 0.30 -0.55 8.47 8.80 1nr0A1 GLN 34 HA -0.04 0.46 1.12 -0.75 4.36 5.15 1nr0A1 GLN 34 HB2 0.08 -0.10 0.01 -0.04 2.15 2.10 1nr0A1 GLN 34 HB3 0.08 0.04 -0.05 -0.04 2.02 2.06 1nr0A1 GLN 34 HG2 0.04 0.10 -0.22 -0.04 2.40 2.27 1nr0A1 GLN 34 HG3 0.03 -0.12 -0.62 -0.04 2.39 1.64 1nr0A1 GLN 34 HE21 -0.05 -0.04 -0.29 -0.04 6.97 6.54 1nr0A1 GLN 34 HE22 0.09 0.06 -0.30 -0.04 7.69 7.51 1nr0A1 TYR 35 H -0.11 0.55 0.35 -0.55 8.29 8.52 1nr0A1 TYR 35 HA 0.11 0.18 0.61 -0.75 4.56 4.70 1nr0A1 TYR 35 HB2 0.07 0.02 0.14 -0.04 3.06 3.25 1nr0A1 TYR 35 HB3 0.06 0.05 -0.05 -0.04 2.98 2.99 1nr0A1 TYR 35 HD2 0.07 -0.01 -0.45 -0.04 7.15 6.71 1nr0A1 TYR 35 HE2 -0.17 0.07 -0.34 -0.04 6.85 6.36 1nr0A1 CYS 36 H 0.30 0.26 0.19 -0.55 8.50 8.71 1nr0A1 CYS 36 HA 0.39 0.21 1.15 -0.75 4.58 5.57 1nr0A1 CYS 36 HB2 0.15 0.13 -0.15 -0.04 2.97 3.06 1nr0A1 CYS 36 HB3 0.15 0.06 -0.14 -0.04 2.97 3.01 1nr0A1 ASN 37 H 0.37 0.52 0.19 -0.55 8.53 9.07 1nr0A1 ASN 37 HA 0.15 0.07 0.50 -0.75 4.76 4.72 1nr0A1 ASN 37 HB2 0.13 0.15 -0.06 -0.04 2.88 3.06 1nr0A1 ASN 37 HB3 0.25 -0.03 -0.09 -0.04 2.79 2.89 1nr0A1 ASN 37 HD21 0.09 0.20 -0.01 -0.04 7.03 7.26 1nr0A1 ASN 37 HD22 0.08 0.03 -0.08 -0.04 7.74 7.74 1nr0A1 GLY 38 H 0.11 0.15 0.16 -0.55 8.43 8.31 1nr0A1 GLY 38 HA2 0.09 0.04 0.35 -0.51 4.01 3.97 1nr0A1 GLY 38 HA3 0.12 0.05 0.40 -0.51 4.01 4.08 1nr0A1 THR 39 H 0.06 0.19 0.13 -0.55 8.28 8.11 1nr0A1 THR 39 HA 0.06 0.10 0.75 -0.75 4.39 4.54 1nr0A1 THR 39 HB 0.05 0.15 -0.03 -0.04 4.32 4.45 1nr0A1 THR 39 HG23 0.03 -0.03 -0.48 -0.04 1.22 0.70 1nr0A1 SER 40 H 0.09 0.54 -0.09 -0.55 8.46 8.45 1nr0A1 SER 40 HA -0.06 0.26 1.14 -0.75 4.49 5.08 1nr0A1 SER 40 HB2 -0.04 0.10 -0.02 -0.04 3.95 3.95 1nr0A1 SER 40 HB3 -0.43 -0.01 -0.08 -0.04 3.93 3.37 1nr0A1 VAL 41 H -0.10 0.52 0.33 -0.55 8.24 8.45 1nr0A1 VAL 41 HA 0.14 0.21 0.87 -0.75 4.13 4.60 1nr0A1 VAL 41 HB 0.29 -0.05 0.10 -0.04 2.12 2.42 1nr0A1 VAL 41 HG13 0.31 -0.00 -0.26 -0.04 0.97 0.98 1nr0A1 VAL 41 HG23 0.37 -0.01 -0.21 -0.04 0.95 1.06 1nr0A1 TYR 42 H 0.16 0.75 0.30 -0.55 8.29 8.96 1nr0A1 TYR 42 HA -0.02 0.27 0.99 -0.75 4.56 5.04 1nr0A1 TYR 42 HB2 -0.71 -0.02 0.01 -0.04 3.06 2.31 1nr0A1 TYR 42 HB3 -0.30 0.02 -0.15 -0.04 2.98 2.51 1nr0A1 TYR 42 HD2 0.07 0.05 -0.20 -0.04 7.15 7.03 1nr0A1 TYR 42 HE2 0.10 -0.03 -0.16 -0.04 6.85 6.72 1nr0A1 THR 43 H 0.04 0.69 0.19 -0.55 8.28 8.65 1nr0A1 THR 43 HA 0.01 0.24 0.82 -0.75 4.39 4.71 1nr0A1 THR 43 HB 0.07 -0.04 0.13 -0.04 4.32 4.45 1nr0A1 THR 43 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 1nr0A1 VAL 44 H -0.02 0.69 0.15 -0.55 8.24 8.51 1nr0A1 VAL 44 HA 0.06 0.14 0.80 -0.75 4.13 4.38 1nr0A1 VAL 44 HB 0.08 -0.08 0.01 -0.04 2.12 2.10 1nr0A1 VAL 44 HG13 0.18 0.04 -0.17 -0.04 0.97 0.98 1nr0A1 VAL 44 HG23 -0.12 0.01 -0.26 -0.04 0.95 0.54 1nr0A1 PRO 45 HA 0.07 0.17 0.74 -0.51 4.44 4.91 1nr0A1 PRO 45 HB2 0.04 -0.15 0.00 -0.04 2.28 2.13 1nr0A1 PRO 45 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 1nr0A1 PRO 45 HG2 0.05 0.23 0.10 -0.04 2.03 2.37 1nr0A1 PRO 45 HG3 0.04 0.00 -0.12 -0.04 2.03 1.91 1nr0A1 PRO 45 HD2 0.08 0.08 0.16 -0.04 3.68 3.95 1nr0A1 PRO 45 HD3 0.06 0.26 0.08 -0.04 3.65 4.01 1nr0A1 VAL 46 H 0.08 0.71 0.34 -0.55 8.24 8.83 1nr0A1 VAL 46 HA 0.20 0.11 0.45 -0.75 4.13 4.15 1nr0A1 VAL 46 HB 0.17 -0.00 -0.01 -0.04 2.12 2.23 1nr0A1 VAL 46 HG13 0.21 0.00 -0.18 -0.04 0.97 0.96 1nr0A1 VAL 46 HG23 0.07 0.07 0.04 -0.04 0.95 1.09 1nr0A1 GLY 47 H 0.02 0.06 -0.10 -0.55 8.43 7.86 1nr0A1 GLY 47 HA2 -0.05 0.21 0.71 -0.51 4.01 4.37 1nr0A1 GLY 47 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1nr0A1 SER 48 H -0.00 0.41 -0.38 -0.55 8.46 7.95 1nr0A1 SER 48 HA -0.02 0.15 0.71 -0.75 4.49 4.57 1nr0A1 SER 48 HB2 0.00 0.13 -0.10 -0.04 3.95 3.94 1nr0A1 SER 48 HB3 0.02 0.00 -0.02 -0.04 3.93 3.90 1nr0A1 LEU 49 H -0.00 0.20 0.16 -0.55 8.37 8.17 1nr0A1 LEU 49 HA 0.04 0.24 0.84 -0.75 4.35 4.71 1nr0A1 LEU 49 HB2 -0.02 0.21 0.16 -0.04 1.64 1.94 1nr0A1 LEU 49 HB3 -0.02 0.06 0.16 -0.04 1.64 1.81 1nr0A1 LEU 49 HG -0.06 -0.07 -0.11 -0.04 1.64 1.36 1nr0A1 LEU 49 HD13 -0.07 0.03 -0.21 -0.04 0.93 0.63 1nr0A1 LEU 49 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 1nr0A1 THR 50 H 0.04 -0.10 -0.03 -0.55 8.28 7.64 1nr0A1 THR 50 HA 0.15 0.58 1.22 -0.75 4.39 5.58 1nr0A1 THR 50 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 1nr0A1 THR 50 HG23 0.12 0.02 -0.24 -0.04 1.22 1.08 1nr0A1 ASP 51 H 0.04 -0.00 -0.05 -0.55 8.40 7.83 1nr0A1 ASP 51 HA 0.01 0.32 0.98 -0.75 4.63 5.19 1nr0A1 ASP 51 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 1nr0A1 ASP 51 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 1nr0A1 THR 52 H 0.07 0.12 -0.29 -0.55 8.28 7.63 1nr0A1 THR 52 HA 0.07 0.14 0.59 -0.75 4.39 4.43 1nr0A1 THR 52 HB 0.12 -0.02 -0.04 -0.04 4.32 4.34 1nr0A1 THR 52 HG23 0.17 -0.00 -0.30 -0.04 1.22 1.05 1nr0A1 GLU 53 H 0.06 0.56 0.36 -0.55 8.60 9.03 1nr0A1 GLU 53 HA 0.05 0.15 0.81 -0.75 4.29 4.54 1nr0A1 GLU 53 HB2 0.09 -0.08 0.06 -0.04 2.09 2.12 1nr0A1 GLU 53 HB3 0.12 0.00 0.02 -0.04 1.99 2.09 1nr0A1 GLU 53 HG2 0.07 0.02 -0.04 -0.04 2.34 2.34 1nr0A1 GLU 53 HG3 0.06 0.11 0.01 -0.04 2.34 2.47 1nr0A1 ILE 54 H 0.02 0.24 0.15 -0.55 8.25 8.11 1nr0A1 ILE 54 HA -0.21 0.33 1.07 -0.75 4.18 4.61 1nr0A1 ILE 54 HB -0.10 -0.02 -0.03 -0.04 1.89 1.70 1nr0A1 ILE 54 HG12 -0.10 0.06 -0.31 -0.04 1.49 1.10 1nr0A1 ILE 54 HG13 -0.00 -0.03 -0.48 -0.04 1.21 0.66 1nr0A1 ILE 54 HG23 -0.44 -0.01 -0.23 -0.04 0.93 0.21 1nr0A1 ILE 54 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 1nr0A1 TYR 55 H -0.15 0.60 0.29 -0.55 8.29 8.48 1nr0A1 TYR 55 HA -0.38 0.19 0.82 -0.75 4.56 4.43 1nr0A1 TYR 55 HB2 -0.96 0.06 -0.07 -0.04 3.06 2.04 1nr0A1 TYR 55 HB3 -0.49 -0.04 0.15 -0.04 2.98 2.56 1nr0A1 TYR 55 HD2 -0.72 0.03 -0.08 -0.04 7.15 6.33 1nr0A1 TYR 55 HE2 -0.44 0.07 -0.09 -0.04 6.85 6.35 1nr0A1 THR 56 H -0.48 0.25 -0.02 -0.55 8.28 7.48 1nr0A1 THR 56 HA -0.31 0.25 1.05 -0.75 4.39 4.62 1nr0A1 THR 56 HB -0.18 -0.01 0.10 -0.04 4.32 4.19 1nr0A1 THR 56 HG23 -0.09 0.03 -0.25 -0.04 1.22 0.87 1nr0A1 GLU 57 H -0.60 0.04 0.07 -0.55 8.60 7.57 1nr0A1 GLU 57 HA -0.28 0.24 0.92 -0.75 4.29 4.41 1nr0A1 GLU 57 HB2 -0.80 -0.03 -0.08 -0.04 2.09 1.14 1nr0A1 GLU 57 HB3 -0.26 -0.03 0.02 -0.04 1.99 1.68 1nr0A1 GLU 57 HG2 -0.32 0.12 -0.09 -0.04 2.34 2.00 1nr0A1 GLU 57 HG3 -0.88 -0.11 -0.35 -0.04 2.34 0.96 1nr0A1 HIS 58 H -0.00 0.06 0.15 -0.55 8.41 8.07 1nr0A1 HIS 58 HA 0.03 -0.01 0.51 -0.75 4.63 4.40 1nr0A1 HIS 58 HB2 0.02 0.25 0.11 -0.04 3.26 3.60 1nr0A1 HIS 58 HB3 0.08 0.04 -0.01 -0.04 3.20 3.28 1nr0A1 HIS 58 HD2 0.20 -0.01 -0.07 -0.04 6.97 7.05 1nr0A1 HIS 58 HE1 0.16 0.09 -0.21 -0.04 7.75 7.75 1nr0A1 SER 59 H 0.12 0.01 0.17 -0.55 8.46 8.22 1nr0A1 SER 59 HA -0.05 0.22 0.68 -0.75 4.49 4.59 1nr0A1 SER 59 HB2 -0.19 -0.00 0.06 -0.04 3.95 3.78 1nr0A1 SER 59 HB3 -0.06 0.07 0.03 -0.04 3.93 3.92 1nr0A1 HIS 60 H 0.26 -0.05 0.03 -0.55 8.41 8.10 1nr0A1 HIS 60 HA 0.04 0.23 0.82 -0.75 4.63 4.97 1nr0A1 HIS 60 HB2 0.11 -0.10 0.02 -0.04 3.26 3.25 1nr0A1 HIS 60 HB3 0.09 -0.01 0.07 -0.04 3.20 3.30 1nr0A1 HIS 60 HD2 0.06 0.04 -0.03 -0.04 6.97 6.99 1nr0A1 HIS 60 HE1 -0.43 0.04 -0.05 -0.04 7.75 7.26 1nr0A1 GLN 61 H 0.14 0.09 0.10 -0.55 8.47 8.26 1nr0A1 GLN 61 HA 0.07 0.25 0.34 -0.75 4.36 4.28 1nr0A1 GLN 61 HB2 0.09 -0.13 0.13 -0.04 2.15 2.21 1nr0A1 GLN 61 HB3 0.07 0.18 0.04 -0.04 2.02 2.27 1nr0A1 GLN 61 HG2 0.08 -0.08 0.08 -0.04 2.40 2.44 1nr0A1 GLN 61 HG3 0.07 0.01 0.05 -0.04 2.39 2.48 1nr0A1 GLN 61 HE21 0.05 -0.06 -0.14 -0.04 6.97 6.79 1nr0A1 GLN 61 HE22 0.04 -0.01 -0.11 -0.04 7.69 7.57 1nr0A1 THR 62 H 0.04 0.48 0.29 -0.55 8.28 8.55 1nr0A1 THR 62 HA -0.11 0.06 0.73 -0.75 4.39 4.32 1nr0A1 THR 62 HB 0.00 -0.02 -0.14 -0.04 4.32 4.11 1nr0A1 THR 62 HG23 -0.29 -0.01 -0.25 -0.04 1.22 0.64 1nr0A1 THR 63 H 0.01 0.50 0.25 -0.55 8.28 8.49 1nr0A1 THR 63 HA 0.06 0.21 0.99 -0.75 4.39 4.90 1nr0A1 THR 63 HB 0.07 0.13 0.00 -0.04 4.32 4.48 1nr0A1 THR 63 HG23 0.07 -0.04 -0.24 -0.04 1.22 0.97 1nr0A1 VAL 64 H 0.07 0.10 0.19 -0.55 8.24 8.05 1nr0A1 VAL 64 HA 0.11 0.26 0.79 -0.75 4.13 4.54 1nr0A1 VAL 64 HB 0.08 0.23 -0.18 -0.04 2.12 2.21 1nr0A1 VAL 64 HG13 0.08 -0.05 -0.32 -0.04 0.97 0.63 1nr0A1 VAL 64 HG23 0.09 -0.00 -0.12 -0.04 0.95 0.87 1nr0A1 ALA 65 H 0.12 0.37 0.07 -0.55 8.40 8.41 1nr0A1 ALA 65 HA 0.14 0.26 0.97 -0.75 4.34 4.96 1nr0A1 ALA 65 HB3 0.19 -0.00 -0.16 -0.04 1.41 1.39 1nr0A1 LYS 66 H 0.12 0.66 0.26 -0.55 8.42 8.90 1nr0A1 LYS 66 HA 0.10 0.10 0.98 -0.75 4.32 4.74 1nr0A1 LYS 66 HB2 0.28 -0.09 -0.00 -0.04 1.87 2.01 1nr0A1 LYS 66 HB3 0.25 0.06 0.03 -0.04 1.79 2.10 1nr0A1 LYS 66 HG2 0.11 -0.14 -0.39 -0.04 1.46 1.00 1nr0A1 LYS 66 HG3 0.12 0.22 -0.06 -0.04 1.46 1.70 1nr0A1 LYS 66 HD2 0.12 -0.05 0.17 -0.04 1.69 1.89 1nr0A1 LYS 66 HD3 0.11 0.13 -0.03 -0.04 1.68 1.84 1nr0A1 LYS 66 HE2 0.10 0.33 0.13 -0.04 2.99 3.50 1nr0A1 LYS 66 HE3 0.09 -0.16 -0.01 -0.04 2.99 2.88 1nr0A1 THR 67 H -0.01 0.16 0.20 -0.55 8.28 8.07 1nr0A1 THR 67 HA -0.20 0.16 0.96 -0.75 4.39 4.56 1nr0A1 THR 67 HB -0.14 0.23 0.10 -0.04 4.32 4.47 1nr0A1 THR 67 HG23 -0.28 0.06 -0.06 -0.04 1.22 0.90 1nr0A1 SER 68 H -0.82 0.63 0.31 -0.55 8.46 8.04 1nr0A1 SER 68 HA -1.90 0.11 0.42 -0.75 4.49 2.37 1nr0A1 SER 68 HB2 -1.42 -0.00 0.17 -0.04 3.95 2.66 1nr0A1 SER 68 HB3 -3.08 0.08 0.11 -0.04 3.93 1.00 1nr0A1 PRO 69 HA -0.25 0.15 0.51 -0.51 4.44 4.34 1nr0A1 PRO 69 HB2 -0.23 0.05 0.05 -0.04 2.28 2.10 1nr0A1 PRO 69 HB3 -0.17 0.07 0.15 -0.04 2.02 2.04 1nr0A1 PRO 69 HG2 -0.17 0.13 0.07 -0.04 2.03 2.02 1nr0A1 PRO 69 HG3 -0.16 0.09 0.08 -0.04 2.03 2.00 1nr0A1 PRO 69 HD2 -0.48 -0.03 0.24 -0.04 3.68 3.37 1nr0A1 PRO 69 HD3 -0.47 0.11 0.23 -0.04 3.65 3.47 1nr0A1 SER 70 H -0.48 0.03 -0.22 -0.55 8.46 7.25 1nr0A1 SER 70 HA -0.37 0.17 0.49 -0.75 4.49 4.02 1nr0A1 SER 70 HB2 -0.43 0.04 0.09 -0.04 3.95 3.61 1nr0A1 SER 70 HB3 -0.24 0.09 0.06 -0.04 3.93 3.81 1nr0A1 GLY 71 H -0.51 0.29 -0.51 -0.55 8.43 7.16 1nr0A1 GLY 71 HA2 -0.34 0.11 0.29 -0.51 4.01 3.56 1nr0A1 GLY 71 HA3 -0.39 0.11 0.48 -0.51 4.01 3.70 1nr0A1 TYR 72 H -0.52 0.01 -0.41 -0.55 8.29 6.81 1nr0A1 TYR 72 HA -0.26 0.14 0.53 -0.75 4.56 4.21 1nr0A1 TYR 72 HB2 -0.27 -0.01 -0.03 -0.04 3.06 2.71 1nr0A1 TYR 72 HB3 -0.48 -0.03 0.07 -0.04 2.98 2.49 1nr0A1 TYR 72 HD2 -0.12 -0.02 -0.05 -0.04 7.15 6.91 1nr0A1 TYR 72 HE2 -0.07 -0.01 0.00 -0.04 6.85 6.73 1nr0A1 TYR 73 H -0.30 0.05 -0.03 -0.55 8.29 7.46 1nr0A1 TYR 73 HA -0.16 0.37 1.00 -0.75 4.56 5.02 1nr0A1 TYR 73 HB2 -0.39 -0.12 -0.05 -0.04 3.06 2.46 1nr0A1 TYR 73 HB3 0.12 0.07 -0.11 -0.04 2.98 3.01 1nr0A1 TYR 73 HD2 -0.06 -0.04 -0.27 -0.04 7.15 6.73 1nr0A1 TYR 73 HE2 0.17 0.02 -0.09 -0.04 6.85 6.90 1nr0A1 CYS 74 H -0.53 0.61 0.28 -0.55 8.50 8.31 1nr0A1 CYS 74 HA -0.22 0.23 0.95 -0.75 4.58 4.79 1nr0A1 CYS 74 HB2 -0.92 -0.00 -0.21 -0.04 2.97 1.80 1nr0A1 CYS 74 HB3 -3.00 0.01 -0.04 -0.04 2.97 -0.11 1nr0A1 ALA 75 H 0.20 0.72 0.28 -0.55 8.40 9.06 1nr0A1 ALA 75 HA 0.01 0.33 0.97 -0.75 4.34 4.90 1nr0A1 ALA 75 HB3 -0.21 -0.02 -0.04 -0.04 1.41 1.10 1nr0A1 SER 76 H 0.30 0.68 0.30 -0.55 8.46 9.20 1nr0A1 SER 76 HA 0.19 0.29 1.22 -0.75 4.49 5.43 1nr0A1 SER 76 HB2 0.31 0.08 -0.03 -0.04 3.95 4.26 1nr0A1 SER 76 HB3 0.45 -0.05 -0.12 -0.04 3.93 4.16 1nr0A1 GLY 77 H 0.11 0.70 0.38 -0.55 8.43 9.07 1nr0A1 GLY 77 HA2 0.17 0.43 1.16 -0.51 4.01 5.25 1nr0A1 GLY 77 HA3 0.08 0.00 0.39 -0.51 4.01 3.98 1nr0A1 ASP 78 H 0.09 0.28 0.37 -0.55 8.40 8.60 1nr0A1 ASP 78 HA 0.01 0.24 1.01 -0.75 4.63 5.13 1nr0A1 ASP 78 HB2 0.14 0.06 -0.13 -0.04 2.71 2.75 1nr0A1 ASP 78 HB3 -0.05 0.12 -0.23 -0.04 2.70 2.49 1nr0A1 VAL 79 H 0.11 0.62 0.18 -0.55 8.24 8.60 1nr0A1 VAL 79 HA 0.10 0.06 0.45 -0.75 4.13 3.98 1nr0A1 VAL 79 HB 0.09 0.01 0.11 -0.04 2.12 2.30 1nr0A1 VAL 79 HG13 0.08 0.06 -0.00 -0.04 0.97 1.07 1nr0A1 VAL 79 HG23 0.16 0.02 0.01 -0.04 0.95 1.10 1nr0A1 HIS 80 H 0.09 -0.04 -0.43 -0.55 8.41 7.47 1nr0A1 HIS 80 HA -0.11 0.17 0.60 -0.75 4.63 4.53 1nr0A1 HIS 80 HB2 -0.99 -0.03 0.02 -0.04 3.26 2.21 1nr0A1 HIS 80 HB3 -0.33 -0.09 -0.01 -0.04 3.20 2.73 1nr0A1 HIS 80 HD2 -0.13 -0.02 -0.13 -0.04 6.97 6.64 1nr0A1 HIS 80 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 1nr0A1 GLY 81 H 0.05 0.13 -0.06 -0.55 8.43 8.01 1nr0A1 GLY 81 HA2 -0.07 0.08 0.33 -0.51 4.01 3.84 1nr0A1 GLY 81 HA3 -0.08 0.45 1.05 -0.51 4.01 4.93 1nr0A1 ASN 82 H 0.06 -0.11 0.07 -0.55 8.53 8.01 1nr0A1 ASN 82 HA -0.03 0.23 0.69 -0.75 4.76 4.89 1nr0A1 ASN 82 HB2 0.19 -0.10 0.03 -0.04 2.88 2.96 1nr0A1 ASN 82 HB3 0.08 0.05 -0.12 -0.04 2.79 2.75 1nr0A1 ASN 82 HD21 0.05 0.06 -0.08 -0.04 7.03 7.03 1nr0A1 ASN 82 HD22 0.14 -0.11 -0.03 -0.04 7.74 7.70 1nr0A1 VAL 83 H -0.02 0.46 0.21 -0.55 8.24 8.34 1nr0A1 VAL 83 HA 0.16 0.33 0.81 -0.75 4.13 4.67 1nr0A1 VAL 83 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1nr0A1 VAL 83 HG13 0.11 -0.01 -0.32 -0.04 0.97 0.71 1nr0A1 VAL 83 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 1nr0A1 ARG 84 H 0.32 0.66 0.26 -0.55 8.46 9.15 1nr0A1 ARG 84 HA 0.15 0.15 0.97 -0.75 4.34 4.86 1nr0A1 ARG 84 HB2 0.31 -0.00 0.11 -0.04 1.90 2.28 1nr0A1 ARG 84 HB3 0.31 0.05 -0.03 -0.04 1.80 2.08 1nr0A1 ARG 84 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 1nr0A1 ARG 84 HG3 -0.11 -0.08 -0.14 -0.04 1.67 1.29 1nr0A1 ARG 84 HD2 -0.45 -0.04 -0.13 -0.04 3.22 2.56 1nr0A1 ARG 84 HD3 -1.06 -0.02 -0.13 -0.04 3.22 1.97 1nr0A1 ILE 85 H 0.22 0.76 0.39 -0.55 8.25 9.07 1nr0A1 ILE 85 HA 0.07 0.32 1.06 -0.75 4.18 4.88 1nr0A1 ILE 85 HB 0.18 -0.01 0.22 -0.04 1.89 2.24 1nr0A1 ILE 85 HG12 -0.00 -0.05 -0.17 -0.04 1.49 1.22 1nr0A1 ILE 85 HG13 0.12 -0.04 -0.44 -0.04 1.21 0.81 1nr0A1 ILE 85 HG23 0.33 -0.02 -0.19 -0.04 0.93 1.01 1nr0A1 ILE 85 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 1nr0A1 TRP 86 H -0.44 0.62 0.31 -0.55 7.97 7.92 1nr0A1 TRP 86 HA 0.21 0.11 1.13 -0.75 4.62 5.32 1nr0A1 TRP 86 HB2 -0.02 0.20 -0.15 -0.04 3.23 3.22 1nr0A1 TRP 86 HB3 0.06 -0.02 -0.18 -0.04 3.23 3.05 1nr0A1 TRP 86 HD1 -0.02 -0.15 -0.49 -0.04 7.22 6.53 1nr0A1 TRP 86 HE1 -0.05 -0.05 -0.15 -0.04 10.20 9.91 1nr0A1 TRP 86 HE3 -0.28 0.33 -0.36 -0.04 7.59 7.25 1nr0A1 TRP 86 HZ2 -0.16 -0.02 -0.19 -0.04 7.44 7.02 1nr0A1 TRP 86 HZ3 -0.41 0.05 -0.16 -0.04 7.13 6.56 1nr0A1 TRP 86 HH2 -0.21 0.01 -0.21 -0.04 7.19 6.75 1nr0A1 ASP 87 H 0.38 0.56 0.05 -0.55 8.40 8.83 1nr0A1 ASP 87 HA -0.14 0.20 0.65 -0.75 4.63 4.58 1nr0A1 ASP 87 HB2 0.06 0.06 0.12 -0.04 2.71 2.91 1nr0A1 ASP 87 HB3 0.19 -0.05 0.09 -0.04 2.70 2.89 1nr0A1 THR 88 H -0.08 0.46 0.26 -0.55 8.28 8.37 1nr0A1 THR 88 HA 0.36 0.20 0.62 -0.75 4.39 4.82 1nr0A1 THR 88 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 1nr0A1 THR 88 HG23 -0.34 -0.01 -0.34 -0.04 1.22 0.49 1nr0A1 THR 89 H 0.01 0.02 0.07 -0.55 8.28 7.84 1nr0A1 THR 89 HA 0.04 0.17 0.35 -0.75 4.39 4.20 1nr0A1 THR 89 HB 0.00 0.02 0.08 -0.04 4.32 4.38 1nr0A1 THR 89 HG23 0.02 0.01 0.08 -0.04 1.22 1.29 1nr0A1 GLN 90 H 0.04 0.10 -0.23 -0.55 8.47 7.83 1nr0A1 GLN 90 HA -0.04 0.28 0.96 -0.75 4.36 4.80 1nr0A1 GLN 90 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 1nr0A1 GLN 90 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 1nr0A1 GLN 90 HG2 -0.02 0.16 -0.12 -0.04 2.40 2.37 1nr0A1 GLN 90 HG3 -0.02 -0.09 -0.31 -0.04 2.39 1.93 1nr0A1 GLN 90 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1nr0A1 GLN 90 HE22 -0.01 -0.09 -0.03 -0.04 7.69 7.53 1nr0A1 THR 91 H -0.11 0.19 0.13 -0.55 8.28 7.94 1nr0A1 THR 91 HA -0.48 0.17 0.30 -0.75 4.39 3.63 1nr0A1 THR 91 HB -0.09 0.07 0.09 -0.04 4.32 4.36 1nr0A1 THR 91 HG23 -0.05 0.02 0.06 -0.04 1.22 1.20 1nr0A1 THR 92 H -0.13 -0.05 -0.43 -0.55 8.28 7.12 1nr0A1 THR 92 HA -0.04 0.16 0.49 -0.75 4.39 4.25 1nr0A1 THR 92 HB 0.01 0.02 0.01 -0.04 4.32 4.32 1nr0A1 THR 92 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1nr0A1 HIS 93 H -0.17 0.35 -0.30 -0.55 8.41 7.74 1nr0A1 HIS 93 HA 0.20 0.16 0.29 -0.75 4.63 4.52 1nr0A1 HIS 93 HB2 0.16 0.05 -0.19 -0.04 3.26 3.24 1nr0A1 HIS 93 HB3 0.17 -0.08 0.08 -0.04 3.20 3.33 1nr0A1 HIS 93 HD2 0.06 -0.01 -0.07 -0.04 6.97 6.90 1nr0A1 HIS 93 HE1 0.18 0.00 -0.14 -0.04 7.75 7.75 1nr0A1 ILE 94 H 0.14 -0.06 -0.25 -0.55 8.25 7.53 1nr0A1 ILE 94 HA 0.15 0.09 0.31 -0.75 4.18 3.97 1nr0A1 ILE 94 HB 0.12 -0.09 0.05 -0.04 1.89 1.94 1nr0A1 ILE 94 HG12 0.07 -0.12 -0.08 -0.04 1.49 1.32 1nr0A1 ILE 94 HG13 0.06 -0.00 -0.01 -0.04 1.21 1.21 1nr0A1 ILE 94 HG23 0.10 0.03 -0.15 -0.04 0.93 0.88 1nr0A1 ILE 94 HD13 0.06 0.04 -0.03 -0.04 0.88 0.91 1nr0A1 LEU 95 H 0.16 0.10 0.19 -0.55 8.37 8.27 1nr0A1 LEU 95 HA 0.31 0.05 0.59 -0.75 4.35 4.55 1nr0A1 LEU 95 HB2 0.15 0.03 0.09 -0.04 1.64 1.87 1nr0A1 LEU 95 HB3 0.11 -0.02 0.09 -0.04 1.64 1.78 1nr0A1 LEU 95 HG 0.14 0.00 -0.43 -0.04 1.64 1.31 1nr0A1 LEU 95 HD13 0.23 0.03 -0.09 -0.04 0.93 1.06 1nr0A1 LEU 95 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.74 1nr0A1 LYS 96 H 0.29 0.63 0.52 -0.55 8.42 9.31 1nr0A1 LYS 96 HA 0.16 0.07 0.68 -0.75 4.32 4.48 1nr0A1 LYS 96 HB2 0.40 -0.08 0.04 -0.04 1.87 2.18 1nr0A1 LYS 96 HB3 0.24 0.10 0.14 -0.04 1.79 2.23 1nr0A1 LYS 96 HG2 -0.07 -0.11 -0.09 -0.04 1.46 1.15 1nr0A1 LYS 96 HG3 -0.04 0.10 -0.20 -0.04 1.46 1.28 1nr0A1 LYS 96 HD2 -0.09 0.01 0.06 -0.04 1.69 1.63 1nr0A1 LYS 96 HD3 0.06 0.04 0.14 -0.04 1.68 1.88 1nr0A1 LYS 96 HE2 0.31 0.01 -0.01 -0.04 2.99 3.26 1nr0A1 LYS 96 HE3 0.26 -0.05 -0.03 -0.04 2.99 3.12 1nr0A1 THR 97 H 0.15 0.37 0.31 -0.55 8.28 8.56 1nr0A1 THR 97 HA 0.03 0.15 0.64 -0.75 4.39 4.46 1nr0A1 THR 97 HB 0.05 -0.00 -0.05 -0.04 4.32 4.28 1nr0A1 THR 97 HG23 -0.03 -0.03 -0.34 -0.04 1.22 0.78 1nr0A1 THR 98 H 0.01 0.34 0.12 -0.55 8.28 8.20 1nr0A1 THR 98 HA 0.05 0.25 0.94 -0.75 4.39 4.87 1nr0A1 THR 98 HB 0.04 -0.01 -0.02 -0.04 4.32 4.29 1nr0A1 THR 98 HG23 0.00 0.00 -0.02 -0.04 1.22 1.17 1nr0A1 ILE 99 H -0.06 0.56 0.20 -0.55 8.25 8.40 1nr0A1 ILE 99 HA -0.13 0.30 1.02 -0.75 4.18 4.62 1nr0A1 ILE 99 HB -0.32 0.02 -0.18 -0.04 1.89 1.37 1nr0A1 ILE 99 HG12 -0.32 -0.04 -0.68 -0.04 1.49 0.41 1nr0A1 ILE 99 HG13 -0.23 0.07 -0.07 -0.04 1.21 0.93 1nr0A1 ILE 99 HG23 -0.68 0.00 -0.04 -0.04 0.93 0.17 1nr0A1 ILE 99 HD13 -0.70 -0.01 -0.15 -0.04 0.88 -0.02 1nr0A1 PRO 100 HA -0.12 0.17 0.57 -0.51 4.44 4.54 1nr0A1 PRO 100 HB2 -0.08 0.03 0.01 -0.04 2.28 2.19 1nr0A1 PRO 100 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.92 1nr0A1 PRO 100 HG2 -0.10 0.04 0.12 -0.04 2.03 2.05 1nr0A1 PRO 100 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 1nr0A1 PRO 100 HD2 -0.12 0.13 0.17 -0.04 3.68 3.82 1nr0A1 PRO 100 HD3 -0.07 0.14 0.04 -0.04 3.65 3.73 1nr0A1 VAL 101 H -0.30 0.47 0.24 -0.55 8.24 8.10 1nr0A1 VAL 101 HA -0.25 0.04 0.28 -0.75 4.13 3.45 1nr0A1 VAL 101 HB -0.26 -0.06 -0.15 -0.04 2.12 1.61 1nr0A1 VAL 101 HG13 -0.17 0.02 -0.13 -0.04 0.97 0.65 1nr0A1 VAL 101 HG23 -1.33 0.07 -0.18 -0.04 0.95 -0.53 1nr0A1 PHE 102 H -0.38 0.44 -0.02 -0.55 8.34 7.83 1nr0A1 PHE 102 HA -0.12 0.04 0.25 -0.75 4.62 4.03 1nr0A1 PHE 102 HB2 -0.10 -0.19 -0.01 -0.04 3.15 2.81 1nr0A1 PHE 102 HB3 -0.10 0.15 -0.03 -0.04 3.06 3.03 1nr0A1 PHE 102 HD2 -0.03 0.03 -0.68 -0.04 7.28 6.56 1nr0A1 PHE 102 HE2 0.04 0.08 -0.72 -0.04 7.38 6.74 1nr0A1 PHE 102 HZ 0.05 -0.00 -0.73 -0.04 7.32 6.59 1nr0A1 SER 103 H 0.07 -0.04 0.14 -0.55 8.46 8.09 1nr0A1 SER 103 HA -0.10 0.30 0.84 -0.75 4.49 4.78 1nr0A1 SER 103 HB2 -0.04 -0.20 0.31 -0.04 3.95 3.98 1nr0A1 SER 103 HB3 -0.08 0.07 0.11 -0.04 3.93 4.00 1nr0A1 GLY 104 H 0.04 0.50 -0.02 -0.55 8.43 8.40 1nr0A1 GLY 104 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1nr0A1 GLY 104 HA3 0.04 0.41 0.73 -0.51 4.01 4.68 1nr0A1 PRO 105 HA 0.15 0.04 0.61 -0.51 4.44 4.73 1nr0A1 PRO 105 HB2 0.09 0.10 -0.10 -0.04 2.28 2.33 1nr0A1 PRO 105 HB3 0.09 -0.03 0.14 -0.04 2.02 2.18 1nr0A1 PRO 105 HG2 0.06 -0.10 0.16 -0.04 2.03 2.11 1nr0A1 PRO 105 HG3 0.06 0.02 0.10 -0.04 2.03 2.17 1nr0A1 PRO 105 HD2 0.04 0.13 0.30 -0.04 3.68 4.11 1nr0A1 PRO 105 HD3 0.06 0.14 0.22 -0.04 3.65 4.03 1nr0A1 VAL 106 H 0.15 0.32 0.17 -0.55 8.24 8.33 1nr0A1 VAL 106 HA 0.43 0.11 0.45 -0.75 4.13 4.36 1nr0A1 VAL 106 HB 0.09 -0.12 0.09 -0.04 2.12 2.14 1nr0A1 VAL 106 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1nr0A1 VAL 106 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.79 1nr0A1 LYS 107 H 0.18 0.70 0.58 -0.55 8.42 9.33 1nr0A1 LYS 107 HA 0.09 0.14 0.83 -0.75 4.32 4.62 1nr0A1 LYS 107 HB2 0.07 0.11 0.11 -0.04 1.87 2.12 1nr0A1 LYS 107 HB3 0.06 0.08 0.10 -0.04 1.79 1.99 1nr0A1 LYS 107 HG2 0.06 0.01 -0.12 -0.04 1.46 1.37 1nr0A1 LYS 107 HG3 0.06 -0.05 -0.00 -0.04 1.46 1.42 1nr0A1 LYS 107 HD2 -0.00 0.02 -0.18 -0.04 1.69 1.49 1nr0A1 LYS 107 HD3 0.04 0.04 0.00 -0.04 1.68 1.73 1nr0A1 LYS 107 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1nr0A1 LYS 107 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1nr0A1 ASP 108 H 0.11 0.37 0.24 -0.55 8.40 8.57 1nr0A1 ASP 108 HA 0.07 0.15 0.62 -0.75 4.63 4.72 1nr0A1 ASP 108 HB2 0.07 0.32 -0.21 -0.04 2.71 2.85 1nr0A1 ASP 108 HB3 0.05 -0.18 -0.12 -0.04 2.70 2.41 1nr0A1 ILE 109 H 0.06 0.34 0.18 -0.55 8.25 8.28 1nr0A1 ILE 109 HA -0.02 0.27 0.99 -0.75 4.18 4.67 1nr0A1 ILE 109 HB 0.03 -0.01 -0.08 -0.04 1.89 1.79 1nr0A1 ILE 109 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 1nr0A1 ILE 109 HG13 0.05 -0.06 -0.64 -0.04 1.21 0.51 1nr0A1 ILE 109 HG23 -0.16 -0.01 -0.23 -0.04 0.93 0.48 1nr0A1 ILE 109 HD13 0.05 0.01 -0.31 -0.04 0.88 0.58 1nr0A1 SER 110 H -0.09 0.55 0.28 -0.55 8.46 8.65 1nr0A1 SER 110 HA 0.11 0.20 0.89 -0.75 4.49 4.93 1nr0A1 SER 110 HB2 0.03 0.27 -0.20 -0.04 3.95 4.02 1nr0A1 SER 110 HB3 -0.04 -0.10 -0.05 -0.04 3.93 3.69 1nr0A1 TRP 111 H 0.32 0.23 0.17 -0.55 7.97 8.14 1nr0A1 TRP 111 HA -0.15 0.26 0.96 -0.75 4.62 4.93 1nr0A1 TRP 111 HB2 -0.13 0.05 0.13 -0.04 3.23 3.25 1nr0A1 TRP 111 HB3 -0.22 0.01 0.12 -0.04 3.23 3.10 1nr0A1 TRP 111 HD1 -0.08 0.04 -0.25 -0.04 7.22 6.88 1nr0A1 TRP 111 HE1 -0.14 0.30 -0.15 -0.04 10.20 10.16 1nr0A1 TRP 111 HE3 -0.30 -0.08 -0.09 -0.04 7.59 7.08 1nr0A1 TRP 111 HZ2 -0.17 -0.01 -0.43 -0.04 7.44 6.79 1nr0A1 TRP 111 HZ3 -0.88 0.08 -0.25 -0.04 7.13 6.05 1nr0A1 TRP 111 HH2 -0.45 0.02 -0.19 -0.04 7.19 6.53 1nr0A1 ASP 112 H -0.40 0.26 0.27 -0.55 8.40 7.99 1nr0A1 ASP 112 HA -0.83 0.21 0.54 -0.75 4.63 3.80 1nr0A1 ASP 112 HB2 -1.20 0.12 0.14 -0.04 2.71 1.73 1nr0A1 ASP 112 HB3 -2.17 0.06 0.06 -0.04 2.70 0.61 1nr0A1 SER 113 H -0.39 0.26 0.15 -0.55 8.46 7.94 1nr0A1 SER 113 HA -0.14 0.14 0.44 -0.75 4.49 4.18 1nr0A1 SER 113 HB2 -0.06 0.04 0.19 -0.04 3.95 4.07 1nr0A1 SER 113 HB3 -0.09 0.04 0.25 -0.04 3.93 4.08 1nr0A1 GLU 114 H -0.25 -0.02 -0.28 -0.55 8.60 7.51 1nr0A1 GLU 114 HA -0.07 0.26 0.65 -0.75 4.29 4.37 1nr0A1 GLU 114 HB2 -0.08 -0.13 -0.01 -0.04 2.09 1.83 1nr0A1 GLU 114 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 1nr0A1 GLU 114 HG2 0.04 0.10 -0.07 -0.04 2.34 2.36 1nr0A1 GLU 114 HG3 -0.12 -0.08 0.00 -0.04 2.34 2.10 1nr0A1 SER 115 H -0.15 0.43 -0.36 -0.55 8.46 7.84 1nr0A1 SER 115 HA -0.11 0.05 0.32 -0.75 4.49 4.00 1nr0A1 SER 115 HB2 -0.20 0.28 0.05 -0.04 3.95 4.05 1nr0A1 SER 115 HB3 -0.50 -0.07 0.23 -0.04 3.93 3.54 1nr0A1 LYS 116 H -0.05 -0.13 -0.17 -0.55 8.42 7.52 1nr0A1 LYS 116 HA 0.34 0.26 0.99 -0.75 4.32 5.15 1nr0A1 LYS 116 HB2 -0.01 -0.07 -0.04 -0.04 1.87 1.70 1nr0A1 LYS 116 HB3 0.09 -0.01 -0.01 -0.04 1.79 1.83 1nr0A1 LYS 116 HG2 0.14 0.06 -0.11 -0.04 1.46 1.51 1nr0A1 LYS 116 HG3 0.02 0.14 -0.30 -0.04 1.46 1.28 1nr0A1 LYS 116 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1nr0A1 LYS 116 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 1nr0A1 LYS 116 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1nr0A1 LYS 116 HE3 0.04 0.03 -0.01 -0.04 2.99 3.02 1nr0A1 ARG 117 H -0.15 -0.08 0.18 -0.55 8.46 7.87 1nr0A1 ARG 117 HA -0.15 0.34 1.15 -0.75 4.34 4.93 1nr0A1 ARG 117 HB2 -0.50 -0.09 0.00 -0.04 1.90 1.27 1nr0A1 ARG 117 HB3 -0.06 0.08 -0.01 -0.04 1.80 1.78 1nr0A1 ARG 117 HG2 0.01 0.10 -0.19 -0.04 1.67 1.55 1nr0A1 ARG 117 HG3 -0.09 -0.18 -0.27 -0.04 1.67 1.10 1nr0A1 ARG 117 HD2 -0.15 -0.05 -0.06 -0.04 3.22 2.92 1nr0A1 ARG 117 HD3 0.32 0.05 -0.10 -0.04 3.22 3.45 1nr0A1 ILE 118 H -0.58 0.62 0.31 -0.55 8.25 8.05 1nr0A1 ILE 118 HA -0.42 0.34 1.02 -0.75 4.18 4.37 1nr0A1 ILE 118 HB -1.54 -0.02 -0.10 -0.04 1.89 0.18 1nr0A1 ILE 118 HG12 -1.71 0.06 -0.14 -0.04 1.49 -0.35 1nr0A1 ILE 118 HG13 -1.08 -0.14 -0.56 -0.04 1.21 -0.61 1nr0A1 ILE 118 HG23 -0.50 -0.00 -0.35 -0.04 0.93 0.03 1nr0A1 ILE 118 HD13 -1.07 0.00 -0.20 -0.04 0.88 -0.43 1nr0A1 ALA 119 H -0.14 0.63 0.29 -0.55 8.40 8.64 1nr0A1 ALA 119 HA -0.26 0.24 0.98 -0.75 4.34 4.54 1nr0A1 ALA 119 HB3 -0.46 -0.02 -0.07 -0.04 1.41 0.82 1nr0A1 ALA 120 H 0.01 0.72 0.29 -0.55 8.40 8.88 1nr0A1 ALA 120 HA 0.02 0.29 1.05 -0.75 4.34 4.95 1nr0A1 ALA 120 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.35 1nr0A1 VAL 121 H 0.13 0.62 0.29 -0.55 8.24 8.73 1nr0A1 VAL 121 HA 0.32 0.24 1.07 -0.75 4.13 5.01 1nr0A1 VAL 121 HB 0.07 0.07 0.05 -0.04 2.12 2.26 1nr0A1 VAL 121 HG13 0.02 -0.04 -0.30 -0.04 0.97 0.61 1nr0A1 VAL 121 HG23 0.06 0.00 -0.36 -0.04 0.95 0.60 1nr0A1 GLY 122 H -0.01 0.64 0.37 -0.55 8.43 8.89 1nr0A1 GLY 122 HA2 0.05 0.12 0.48 -0.51 4.01 4.15 1nr0A1 GLY 122 HA3 0.16 0.27 0.61 -0.51 4.01 4.53 1nr0A1 GLU 123 H -0.05 0.58 0.13 -0.55 8.60 8.71 1nr0A1 GLU 123 HA 0.09 -0.01 0.77 -0.75 4.29 4.39 1nr0A1 GLU 123 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1nr0A1 GLU 123 HB3 -0.00 0.05 0.25 -0.04 1.99 2.25 1nr0A1 GLU 123 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1nr0A1 GLU 123 HG3 0.02 0.06 -0.15 -0.04 2.34 2.23 1nr0A1 GLY 124 H -0.19 0.19 0.02 -0.55 8.43 7.91 1nr0A1 GLY 124 HA2 -0.20 0.35 0.70 -0.51 4.01 4.35 1nr0A1 GLY 124 HA3 -0.60 0.11 0.16 -0.51 4.01 3.17 1nr0A1 ARG 125 H -0.09 0.33 0.25 -0.55 8.46 8.40 1nr0A1 ARG 125 HA -0.13 0.11 0.47 -0.75 4.34 4.03 1nr0A1 ARG 125 HB2 -0.06 0.06 0.16 -0.04 1.90 2.02 1nr0A1 ARG 125 HB3 -0.07 -0.10 0.22 -0.04 1.80 1.81 1nr0A1 ARG 125 HG2 -0.08 0.01 -0.30 -0.04 1.67 1.27 1nr0A1 ARG 125 HG3 -0.06 0.01 0.05 -0.04 1.67 1.62 1nr0A1 ARG 125 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 1nr0A1 ARG 125 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1nr0A1 GLU 126 H -0.11 -0.04 0.03 -0.55 8.60 7.93 1nr0A1 GLU 126 HA -0.14 0.23 0.80 -0.75 4.29 4.43 1nr0A1 GLU 126 HB2 -0.08 0.03 0.08 -0.04 2.09 2.08 1nr0A1 GLU 126 HB3 -0.08 0.00 0.05 -0.04 1.99 1.93 1nr0A1 GLU 126 HG2 -0.05 0.09 -0.01 -0.04 2.34 2.32 1nr0A1 GLU 126 HG3 -0.06 0.05 0.00 -0.04 2.34 2.30 1nr0A1 ARG 127 H -0.29 0.19 -0.20 -0.55 8.46 7.61 1nr0A1 ARG 127 HA -0.37 0.10 0.37 -0.75 4.34 3.69 1nr0A1 ARG 127 HB2 -0.05 -0.11 0.13 -0.04 1.90 1.84 1nr0A1 ARG 127 HB3 -0.09 0.19 -0.05 -0.04 1.80 1.81 1nr0A1 ARG 127 HG2 -0.00 -0.15 -0.17 -0.04 1.67 1.30 1nr0A1 ARG 127 HG3 0.13 -0.02 -0.36 -0.04 1.67 1.38 1nr0A1 ARG 127 HD2 0.03 0.10 0.04 -0.04 3.22 3.34 1nr0A1 ARG 127 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1nr0A1 PHE 128 H -0.08 0.13 0.11 -0.55 8.34 7.94 1nr0A1 PHE 128 HA -0.44 0.17 0.80 -0.75 4.62 4.40 1nr0A1 PHE 128 HB2 -0.07 0.00 0.02 -0.04 3.15 3.07 1nr0A1 PHE 128 HB3 -0.14 -0.06 0.22 -0.04 3.06 3.04 1nr0A1 PHE 128 HD2 -0.14 0.03 0.04 -0.04 7.28 7.16 1nr0A1 PHE 128 HE2 -0.09 0.03 -0.14 -0.04 7.38 7.14 1nr0A1 PHE 128 HZ -0.07 0.09 -0.13 -0.04 7.32 7.18 1nr0A1 GLY 129 H 0.09 0.11 0.01 -0.55 8.43 8.10 1nr0A1 GLY 129 HA2 0.30 0.35 0.79 -0.51 4.01 4.94 1nr0A1 GLY 129 HA3 0.09 -0.01 0.23 -0.51 4.01 3.81 1nr0A1 HIS 130 H 0.18 0.62 0.25 -0.55 8.41 8.92 1nr0A1 HIS 130 HA 0.05 0.04 0.67 -0.75 4.63 4.64 1nr0A1 HIS 130 HB2 0.10 0.13 -0.26 -0.04 3.26 3.19 1nr0A1 HIS 130 HB3 0.10 -0.05 -0.05 -0.04 3.20 3.15 1nr0A1 HIS 130 HD2 -0.24 -0.05 -0.18 -0.04 6.97 6.46 1nr0A1 HIS 130 HE1 0.03 -0.06 0.07 -0.04 7.75 7.75 1nr0A1 VAL 131 H -0.11 0.23 0.07 -0.55 8.24 7.89 1nr0A1 VAL 131 HA -0.26 0.40 1.04 -0.75 4.13 4.55 1nr0A1 VAL 131 HB -0.29 -0.00 -0.20 -0.04 2.12 1.59 1nr0A1 VAL 131 HG13 0.00 -0.04 -0.33 -0.04 0.97 0.56 1nr0A1 VAL 131 HG23 -0.15 0.01 -0.23 -0.04 0.95 0.54 1nr0A1 PHE 132 H -0.61 0.55 0.29 -0.55 8.34 8.02 1nr0A1 PHE 132 HA -0.13 0.12 0.65 -0.75 4.62 4.51 1nr0A1 PHE 132 HB2 -0.14 -0.01 -0.41 -0.04 3.15 2.54 1nr0A1 PHE 132 HB3 -0.49 0.06 -0.45 -0.04 3.06 2.14 1nr0A1 PHE 132 HD2 -0.31 0.03 -0.56 -0.04 7.28 6.39 1nr0A1 PHE 132 HE2 -0.14 0.01 -0.28 -0.04 7.38 6.94 1nr0A1 PHE 132 HZ -0.17 -0.01 -0.23 -0.04 7.32 6.87 1nr0A1 LEU 133 H 0.14 0.46 0.08 -0.55 8.37 8.50 1nr0A1 LEU 133 HA -0.02 0.31 0.91 -0.75 4.35 4.79 1nr0A1 LEU 133 HB2 0.00 -0.26 0.20 -0.04 1.64 1.54 1nr0A1 LEU 133 HB3 -0.03 0.03 0.12 -0.04 1.64 1.72 1nr0A1 LEU 133 HG 0.04 0.20 -0.01 -0.04 1.64 1.83 1nr0A1 LEU 133 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1nr0A1 LEU 133 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1nr0A1 PHE 134 H 0.18 0.47 0.10 -0.55 8.34 8.54 1nr0A1 PHE 134 HA -0.05 0.07 0.13 -0.75 4.62 4.02 1nr0A1 PHE 134 HB2 -0.23 0.00 -0.11 -0.04 3.15 2.76 1nr0A1 PHE 134 HB3 -0.21 -0.01 -0.19 -0.04 3.06 2.62 1nr0A1 PHE 134 HD2 -0.13 0.02 -0.12 -0.04 7.28 7.00 1nr0A1 PHE 134 HE2 -0.65 0.00 -0.01 -0.04 7.38 6.69 1nr0A1 PHE 134 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.19 1nr0A1 ASP 135 H -0.85 0.05 -0.25 -0.55 8.40 6.80 1nr0A1 ASP 135 HA -0.58 0.22 0.60 -0.75 4.63 4.12 1nr0A1 ASP 135 HB2 -0.53 0.06 0.05 -0.04 2.71 2.25 1nr0A1 ASP 135 HB3 -2.13 0.00 0.00 -0.04 2.70 0.54 1nr0A1 THR 136 H -0.15 -0.02 -0.16 -0.55 8.28 7.40 1nr0A1 THR 136 HA -0.08 0.37 1.05 -0.75 4.39 4.97 1nr0A1 THR 136 HB -0.04 0.05 0.08 -0.04 4.32 4.36 1nr0A1 THR 136 HG23 -0.10 0.01 -0.19 -0.04 1.22 0.90 1nr0A1 GLY 137 H 0.04 0.51 0.11 -0.55 8.43 8.54 1nr0A1 GLY 137 HA2 -0.01 0.04 0.19 -0.51 4.01 3.73 1nr0A1 GLY 137 HA3 -0.08 0.17 0.53 -0.51 4.01 4.12 1nr0A1 THR 138 H 0.03 -0.06 -0.23 -0.55 8.28 7.47 1nr0A1 THR 138 HA 0.04 0.10 0.40 -0.75 4.39 4.17 1nr0A1 THR 138 HB 0.03 -0.11 0.09 -0.04 4.32 4.29 1nr0A1 THR 138 HG23 0.03 0.07 -0.06 -0.04 1.22 1.22 1nr0A1 SER 139 H 0.08 0.12 0.24 -0.55 8.46 8.36 1nr0A1 SER 139 HA 0.06 0.15 0.60 -0.75 4.49 4.55 1nr0A1 SER 139 HB2 0.22 0.05 0.22 -0.04 3.95 4.40 1nr0A1 SER 139 HB3 0.10 -0.04 0.20 -0.04 3.93 4.15 1nr0A1 ASN 140 H 0.03 0.57 0.22 -0.55 8.53 8.81 1nr0A1 ASN 140 HA 0.08 0.22 0.87 -0.75 4.76 5.18 1nr0A1 ASN 140 HB2 0.07 0.02 -0.18 -0.04 2.88 2.75 1nr0A1 ASN 140 HB3 0.14 -0.05 -0.15 -0.04 2.79 2.69 1nr0A1 ASN 140 HD21 0.06 -0.01 0.01 -0.04 7.03 7.06 1nr0A1 ASN 140 HD22 0.07 0.13 0.10 -0.04 7.74 8.00 1nr0A1 GLY 141 H 0.10 0.25 0.02 -0.55 8.43 8.25 1nr0A1 GLY 141 HA2 0.11 0.10 0.31 -0.51 4.01 4.01 1nr0A1 GLY 141 HA3 0.19 0.03 0.76 -0.51 4.01 4.49 1nr0A1 ASN 142 H 0.13 0.82 0.26 -0.55 8.53 9.19 1nr0A1 ASN 142 HA 0.09 0.11 0.81 -0.75 4.76 5.02 1nr0A1 ASN 142 HB2 0.09 0.06 -0.06 -0.04 2.88 2.92 1nr0A1 ASN 142 HB3 0.12 0.05 0.15 -0.04 2.79 3.06 1nr0A1 ASN 142 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 1nr0A1 ASN 142 HD22 0.08 0.05 0.03 -0.04 7.74 7.86 1nr0A1 LEU 143 H 0.02 0.23 0.03 -0.55 8.37 8.10 1nr0A1 LEU 143 HA -0.50 0.27 0.78 -0.75 4.35 4.15 1nr0A1 LEU 143 HB2 -0.11 0.03 -0.20 -0.04 1.64 1.31 1nr0A1 LEU 143 HB3 -0.48 0.01 -0.03 -0.04 1.64 1.10 1nr0A1 LEU 143 HG -0.21 -0.09 -0.47 -0.04 1.64 0.83 1nr0A1 LEU 143 HD13 -0.31 -0.01 -0.31 -0.04 0.93 0.27 1nr0A1 LEU 143 HD23 -0.88 0.08 -0.35 -0.04 0.89 -0.30 1nr0A1 THR 144 H 0.13 0.05 -0.18 -0.55 8.28 7.73 1nr0A1 THR 144 HA 0.12 0.02 0.43 -0.75 4.39 4.21 1nr0A1 THR 144 HB 0.09 0.01 0.02 -0.04 4.32 4.40 1nr0A1 THR 144 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1nr0A1 GLY 145 H 0.10 0.15 0.14 -0.55 8.43 8.27 1nr0A1 GLY 145 HA2 -0.23 0.02 0.25 -0.51 4.01 3.55 1nr0A1 GLY 145 HA3 0.05 0.18 0.58 -0.51 4.01 4.31 1nr0A1 GLN 146 H 0.16 0.15 0.10 -0.55 8.47 8.34 1nr0A1 GLN 146 HA 0.01 0.19 0.90 -0.75 4.36 4.70 1nr0A1 GLN 146 HB2 0.06 0.05 0.01 -0.04 2.15 2.23 1nr0A1 GLN 146 HB3 -0.08 -0.08 0.01 -0.04 2.02 1.83 1nr0A1 GLN 146 HG2 0.03 0.01 -0.15 -0.04 2.40 2.25 1nr0A1 GLN 146 HG3 0.13 -0.01 -0.38 -0.04 2.39 2.09 1nr0A1 GLN 146 HE21 0.04 0.10 -0.36 -0.04 6.97 6.70 1nr0A1 GLN 146 HE22 0.03 -0.07 -0.44 -0.04 7.69 7.18 1nr0A1 ALA 147 H -0.05 0.10 0.12 -0.55 8.40 8.02 1nr0A1 ALA 147 HA 0.11 0.20 0.64 -0.75 4.34 4.54 1nr0A1 ALA 147 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 1nr0A1 ARG 148 H -0.39 0.08 -0.07 -0.55 8.46 7.53 1nr0A1 ARG 148 HA -0.57 0.25 0.68 -0.75 4.34 3.94 1nr0A1 ARG 148 HB2 -0.30 -0.19 -0.19 -0.04 1.90 1.18 1nr0A1 ARG 148 HB3 -0.32 -0.03 0.08 -0.04 1.80 1.49 1nr0A1 ARG 148 HG2 -0.09 0.09 -0.01 -0.04 1.67 1.63 1nr0A1 ARG 148 HG3 -0.10 -0.05 -0.61 -0.04 1.67 0.86 1nr0A1 ARG 148 HD2 -0.02 0.03 -0.09 -0.04 3.22 3.10 1nr0A1 ARG 148 HD3 -0.08 -0.00 -0.31 -0.04 3.22 2.79 1nr0A1 ALA 149 H -0.49 0.14 0.12 -0.55 8.40 7.62 1nr0A1 ALA 149 HA -0.50 0.19 0.43 -0.75 4.34 3.70 1nr0A1 ALA 149 HB3 -0.19 0.02 -0.02 -0.04 1.41 1.18 1nr0A1 MET 150 H -0.13 0.52 0.33 -0.55 8.47 8.64 1nr0A1 MET 150 HA -0.10 0.10 0.85 -0.75 4.52 4.61 1nr0A1 MET 150 HB2 0.03 0.10 0.25 -0.04 2.15 2.49 1nr0A1 MET 150 HB3 0.02 0.01 0.01 -0.04 2.03 2.02 1nr0A1 MET 150 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.47 1nr0A1 MET 150 HG3 -0.10 0.04 -0.06 -0.04 2.56 2.41 1nr0A1 MET 150 HE3 0.09 -0.01 -0.15 -0.04 2.10 2.00 1nr0A1 ASN 151 H -0.05 0.59 0.37 -0.55 8.53 8.90 1nr0A1 ASN 151 HA 0.02 0.11 0.65 -0.75 4.76 4.79 1nr0A1 ASN 151 HB2 0.04 0.15 0.03 -0.04 2.88 3.05 1nr0A1 ASN 151 HB3 0.10 0.03 0.08 -0.04 2.79 2.97 1nr0A1 ASN 151 HD21 -0.30 -0.18 -0.18 -0.04 7.03 6.34 1nr0A1 ASN 151 HD22 -0.09 0.50 -0.16 -0.04 7.74 7.95 1nr0A1 SER 152 H 0.02 0.22 0.16 -0.55 8.46 8.31 1nr0A1 SER 152 HA 0.05 0.19 0.75 -0.75 4.49 4.73 1nr0A1 SER 152 HB2 0.07 0.39 -0.39 -0.04 3.95 3.98 1nr0A1 SER 152 HB3 0.05 -0.19 -0.13 -0.04 3.93 3.62 1nr0A1 VAL 153 H 0.03 0.35 0.18 -0.55 8.24 8.26 1nr0A1 VAL 153 HA -0.03 0.34 0.90 -0.75 4.13 4.59 1nr0A1 VAL 153 HB -0.03 -0.02 -0.32 -0.04 2.12 1.71 1nr0A1 VAL 153 HG13 -0.03 -0.01 -0.42 -0.04 0.97 0.47 1nr0A1 VAL 153 HG23 -0.20 -0.00 -0.17 -0.04 0.95 0.54 1nr0A1 ASP 154 H -0.08 0.44 0.25 -0.55 8.40 8.46 1nr0A1 ASP 154 HA 0.04 0.05 0.64 -0.75 4.63 4.61 1nr0A1 ASP 154 HB2 0.09 0.23 -0.22 -0.04 2.71 2.77 1nr0A1 ASP 154 HB3 0.14 -0.11 -0.08 -0.04 2.70 2.61 1nr0A1 PHE 155 H 0.17 0.16 0.13 -0.55 8.34 8.24 1nr0A1 PHE 155 HA -0.14 0.19 0.79 -0.75 4.62 4.69 1nr0A1 PHE 155 HB2 -0.12 0.10 0.00 -0.04 3.15 3.09 1nr0A1 PHE 155 HB3 -0.21 0.08 -0.12 -0.04 3.06 2.77 1nr0A1 PHE 155 HD2 -0.23 0.09 -0.31 -0.04 7.28 6.79 1nr0A1 PHE 155 HE2 -0.53 0.02 -0.24 -0.04 7.38 6.59 1nr0A1 PHE 155 HZ -0.42 -0.04 -0.27 -0.04 7.32 6.55 1nr0A1 LYS 156 H -0.07 0.60 0.38 -0.55 8.42 8.77 1nr0A1 LYS 156 HA -1.43 0.08 0.62 -0.75 4.32 2.83 1nr0A1 LYS 156 HB2 -0.65 0.02 0.14 -0.04 1.87 1.34 1nr0A1 LYS 156 HB3 -0.05 -0.20 0.36 -0.04 1.79 1.86 1nr0A1 LYS 156 HG2 -0.10 -0.10 -0.05 -0.04 1.46 1.17 1nr0A1 LYS 156 HG3 -0.50 -0.02 0.10 -0.04 1.46 1.00 1nr0A1 LYS 156 HD2 0.11 0.10 -0.08 -0.04 1.69 1.78 1nr0A1 LYS 156 HD3 0.06 0.21 0.05 -0.04 1.68 1.96 1nr0A1 LYS 156 HE2 0.08 0.12 -0.16 -0.04 2.99 2.99 1nr0A1 LYS 156 HE3 0.10 -0.15 -0.26 -0.04 2.99 2.64 1nr0A1 PRO 157 HA -0.06 -0.08 0.52 -0.51 4.44 4.32 1nr0A1 PRO 157 HB2 -0.04 0.03 0.11 -0.04 2.28 2.34 1nr0A1 PRO 157 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.06 1nr0A1 PRO 157 HG2 -0.06 -0.04 -0.22 -0.04 2.03 1.67 1nr0A1 PRO 157 HG3 -0.06 0.19 0.06 -0.04 2.03 2.18 1nr0A1 PRO 157 HD2 -0.30 -0.02 0.27 -0.04 3.68 3.58 1nr0A1 PRO 157 HD3 -0.12 0.25 0.25 -0.04 3.65 3.99 1nr0A1 SER 158 H -0.01 0.09 -0.42 -0.55 8.46 7.58 1nr0A1 SER 158 HA 0.10 0.15 0.91 -0.75 4.49 4.90 1nr0A1 SER 158 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.95 1nr0A1 SER 158 HB3 -0.00 0.04 -0.13 -0.04 3.93 3.80 1nr0A1 ARG 159 H -0.09 0.09 0.11 -0.55 8.46 8.02 1nr0A1 ARG 159 HA -0.39 0.06 0.49 -0.75 4.34 3.76 1nr0A1 ARG 159 HB2 -0.22 -0.00 0.09 -0.04 1.90 1.73 1nr0A1 ARG 159 HB3 -0.34 0.01 0.10 -0.04 1.80 1.52 1nr0A1 ARG 159 HG2 -1.74 0.03 -0.12 -0.04 1.67 -0.20 1nr0A1 ARG 159 HG3 -0.39 -0.00 0.00 -0.04 1.67 1.24 1nr0A1 ARG 159 HD2 -0.30 0.00 0.02 -0.04 3.22 2.91 1nr0A1 ARG 159 HD3 -0.55 0.01 0.06 -0.04 3.22 2.70 1nr0A1 PRO 160 HA -0.25 -0.03 0.44 -0.51 4.44 4.09 1nr0A1 PRO 160 HB2 -0.01 0.13 0.05 -0.04 2.28 2.41 1nr0A1 PRO 160 HB3 -0.07 -0.02 0.12 -0.04 2.02 2.02 1nr0A1 PRO 160 HG2 0.03 0.07 0.07 -0.04 2.03 2.16 1nr0A1 PRO 160 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1nr0A1 PRO 160 HD2 -0.01 0.11 0.41 -0.04 3.68 4.15 1nr0A1 PRO 160 HD3 -0.04 0.03 0.10 -0.04 3.65 3.70 1nr0A1 PHE 161 H -0.14 0.09 0.24 -0.55 8.34 7.97 1nr0A1 PHE 161 HA 0.09 0.25 0.65 -0.75 4.62 4.85 1nr0A1 PHE 161 HB2 0.16 0.23 0.15 -0.04 3.15 3.65 1nr0A1 PHE 161 HB3 0.47 -0.06 -0.03 -0.04 3.06 3.40 1nr0A1 PHE 161 HD2 0.06 0.21 -0.05 -0.04 7.28 7.46 1nr0A1 PHE 161 HE2 -0.01 0.03 -0.20 -0.04 7.38 7.16 1nr0A1 PHE 161 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1nr0A1 ARG 162 H 0.28 0.18 0.39 -0.55 8.46 8.75 1nr0A1 ARG 162 HA 0.36 0.30 0.95 -0.75 4.34 5.20 1nr0A1 ARG 162 HB2 0.16 -0.08 0.03 -0.04 1.90 1.97 1nr0A1 ARG 162 HB3 0.19 -0.02 0.10 -0.04 1.80 2.04 1nr0A1 ARG 162 HG2 0.17 0.02 -0.55 -0.04 1.67 1.28 1nr0A1 ARG 162 HG3 0.20 0.10 0.00 -0.04 1.67 1.93 1nr0A1 ARG 162 HD2 0.15 -0.08 -0.07 -0.04 3.22 3.17 1nr0A1 ARG 162 HD3 0.18 0.02 0.16 -0.04 3.22 3.54 1nr0A1 ILE 163 H 0.16 0.53 0.34 -0.55 8.25 8.73 1nr0A1 ILE 163 HA -0.25 0.24 0.93 -0.75 4.18 4.35 1nr0A1 ILE 163 HB -0.19 -0.05 -0.03 -0.04 1.89 1.58 1nr0A1 ILE 163 HG12 -1.72 0.01 -0.14 -0.04 1.49 -0.41 1nr0A1 ILE 163 HG13 -1.09 -0.02 -0.47 -0.04 1.21 -0.42 1nr0A1 ILE 163 HG23 -0.38 -0.01 -0.28 -0.04 0.93 0.21 1nr0A1 ILE 163 HD13 -1.21 -0.02 -0.23 -0.04 0.88 -0.62 1nr0A1 ILE 164 H -0.05 0.59 0.30 -0.55 8.25 8.55 1nr0A1 ILE 164 HA -0.05 0.38 1.17 -0.75 4.18 4.92 1nr0A1 ILE 164 HB -0.47 -0.01 -0.04 -0.04 1.89 1.33 1nr0A1 ILE 164 HG12 0.00 0.14 -0.06 -0.04 1.49 1.53 1nr0A1 ILE 164 HG13 -0.12 -0.08 -0.13 -0.04 1.21 0.83 1nr0A1 ILE 164 HG23 -0.88 -0.01 -0.20 -0.04 0.93 -0.20 1nr0A1 ILE 164 HD13 -0.69 -0.03 -0.34 -0.04 0.88 -0.22 1nr0A1 SER 165 H -0.00 0.53 0.33 -0.55 8.46 8.77 1nr0A1 SER 165 HA 0.01 0.30 0.81 -0.75 4.49 4.86 1nr0A1 SER 165 HB2 0.07 0.04 0.07 -0.04 3.95 4.08 1nr0A1 SER 165 HB3 0.09 0.00 -0.18 -0.04 3.93 3.80 1nr0A1 GLY 166 H 0.02 0.50 0.31 -0.55 8.43 8.71 1nr0A1 GLY 166 HA2 0.02 0.26 1.03 -0.51 4.01 4.82 1nr0A1 GLY 166 HA3 0.01 0.00 0.22 -0.51 4.01 3.73 1nr0A1 SER 167 H -0.03 0.45 0.30 -0.55 8.46 8.64 1nr0A1 SER 167 HA -0.14 0.26 1.22 -0.75 4.49 5.08 1nr0A1 SER 167 HB2 -0.11 0.09 -0.13 -0.04 3.95 3.76 1nr0A1 SER 167 HB3 -0.07 -0.00 0.01 -0.04 3.93 3.83 1nr0A1 ASP 168 H -0.34 0.79 0.17 -0.55 8.40 8.48 1nr0A1 ASP 168 HA -0.73 0.01 0.52 -0.75 4.63 3.69 1nr0A1 ASP 168 HB2 -0.48 -0.02 0.07 -0.04 2.71 2.23 1nr0A1 ASP 168 HB3 -0.69 0.02 0.08 -0.04 2.70 2.07 1nr0A1 ASP 169 H -0.17 0.03 -0.51 -0.55 8.40 7.21 1nr0A1 ASP 169 HA -0.02 0.24 0.63 -0.75 4.63 4.72 1nr0A1 ASP 169 HB2 -0.03 0.12 0.12 -0.04 2.71 2.87 1nr0A1 ASP 169 HB3 -0.11 -0.07 0.00 -0.04 2.70 2.48 1nr0A1 ASN 170 H -0.00 0.23 -0.59 -0.55 8.53 7.62 1nr0A1 ASN 170 HA 0.07 0.06 0.08 -0.75 4.76 4.22 1nr0A1 ASN 170 HB2 0.06 0.25 0.06 -0.04 2.88 3.21 1nr0A1 ASN 170 HB3 0.10 0.06 -0.19 -0.04 2.79 2.71 1nr0A1 ASN 170 HD21 0.06 -0.00 -0.21 -0.04 7.03 6.84 1nr0A1 ASN 170 HD22 0.06 0.05 -0.20 -0.04 7.74 7.60 1nr0A1 THR 171 H 0.02 -0.10 -0.42 -0.55 8.28 7.23 1nr0A1 THR 171 HA 0.11 0.34 0.98 -0.75 4.39 5.07 1nr0A1 THR 171 HB 0.04 0.01 0.05 -0.04 4.32 4.38 1nr0A1 THR 171 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1nr0A1 VAL 172 H 0.15 0.50 0.39 -0.55 8.24 8.73 1nr0A1 VAL 172 HA 0.08 0.32 1.03 -0.75 4.13 4.80 1nr0A1 VAL 172 HB 0.25 -0.06 0.15 -0.04 2.12 2.41 1nr0A1 VAL 172 HG13 0.00 0.02 -0.16 -0.04 0.97 0.80 1nr0A1 VAL 172 HG23 0.25 -0.01 -0.10 -0.04 0.95 1.05 1nr0A1 ALA 173 H 0.02 0.52 0.30 -0.55 8.40 8.70 1nr0A1 ALA 173 HA -0.20 0.28 1.15 -0.75 4.34 4.83 1nr0A1 ALA 173 HB3 -0.09 -0.01 -0.07 -0.04 1.41 1.20 1nr0A1 ILE 174 H -0.57 0.62 0.38 -0.55 8.25 8.13 1nr0A1 ILE 174 HA -0.12 0.34 1.09 -0.75 4.18 4.73 1nr0A1 ILE 174 HB 0.09 -0.03 -0.20 -0.04 1.89 1.72 1nr0A1 ILE 174 HG12 0.05 0.02 -0.17 -0.04 1.49 1.35 1nr0A1 ILE 174 HG13 0.03 0.05 -0.00 -0.04 1.21 1.24 1nr0A1 ILE 174 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1nr0A1 ILE 174 HD13 0.20 0.01 -0.27 -0.04 0.88 0.78 1nr0A1 PHE 175 H 0.17 0.63 0.38 -0.55 8.34 8.97 1nr0A1 PHE 175 HA -0.02 0.17 0.98 -0.75 4.62 4.99 1nr0A1 PHE 175 HB2 0.04 -0.11 -0.02 -0.04 3.15 3.03 1nr0A1 PHE 175 HB3 0.16 0.05 -0.13 -0.04 3.06 3.10 1nr0A1 PHE 175 HD2 0.04 0.10 -0.38 -0.04 7.28 6.99 1nr0A1 PHE 175 HE2 0.11 0.09 -0.36 -0.04 7.38 7.18 1nr0A1 PHE 175 HZ 0.12 0.01 -0.28 -0.04 7.32 7.12 1nr0A1 GLU 176 H 0.19 0.56 0.31 -0.55 8.60 9.11 1nr0A1 GLU 176 HA 0.25 0.30 1.13 -0.75 4.29 5.21 1nr0A1 GLU 176 HB2 0.06 0.05 0.12 -0.04 2.09 2.28 1nr0A1 GLU 176 HB3 0.08 -0.01 0.01 -0.04 1.99 2.02 1nr0A1 GLU 176 HG2 0.06 0.05 0.07 -0.04 2.34 2.48 1nr0A1 GLU 176 HG3 0.04 0.01 -0.10 -0.04 2.34 2.24 1nr0A1 GLY 177 H 0.02 0.59 0.23 -0.55 8.43 8.72 1nr0A1 GLY 177 HA2 -0.30 0.21 0.10 -0.51 4.01 3.52 1nr0A1 GLY 177 HA3 -1.24 -0.09 0.01 -0.51 4.01 2.18 1nr0A1 PRO 178 HA -0.83 -0.03 0.06 -0.51 4.44 3.13 1nr0A1 PRO 178 HB2 -0.07 0.06 0.02 -0.04 2.28 2.26 1nr0A1 PRO 178 HB3 -0.12 -0.02 0.04 -0.04 2.02 1.87 1nr0A1 PRO 178 HG2 -0.01 0.06 0.05 -0.04 2.03 2.08 1nr0A1 PRO 178 HG3 0.11 -0.02 0.05 -0.04 2.03 2.12 1nr0A1 PRO 178 HD2 0.05 0.09 0.37 -0.04 3.68 4.15 1nr0A1 PRO 178 HD3 0.27 0.04 0.14 -0.04 3.65 4.06 1nr0A1 PRO 179 HA -0.09 0.15 0.39 -0.51 4.44 4.37 1nr0A1 PRO 179 HB2 0.02 0.04 -0.11 -0.04 2.28 2.19 1nr0A1 PRO 179 HB3 0.01 0.00 -0.00 -0.04 2.02 1.99 1nr0A1 PRO 179 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1nr0A1 PRO 179 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 1nr0A1 PRO 179 HD2 -0.05 0.15 0.51 -0.04 3.68 4.25 1nr0A1 PRO 179 HD3 -0.03 0.05 0.06 -0.04 3.65 3.69 1nr0A1 PHE 180 H 0.16 0.52 0.40 -0.55 8.34 8.86 1nr0A1 PHE 180 HA 0.10 0.50 0.74 -0.75 4.62 5.21 1nr0A1 PHE 180 HB2 -0.02 -0.10 0.02 -0.04 3.15 3.01 1nr0A1 PHE 180 HB3 0.01 0.03 -0.16 -0.04 3.06 2.90 1nr0A1 PHE 180 HD2 0.08 0.10 -0.34 -0.04 7.28 7.08 1nr0A1 PHE 180 HE2 0.17 0.03 -0.37 -0.04 7.38 7.17 1nr0A1 PHE 180 HZ 0.25 0.00 -0.28 -0.04 7.32 7.25 1nr0A1 LYS 181 H 0.26 0.61 0.41 -0.55 8.42 9.14 1nr0A1 LYS 181 HA 0.28 0.11 0.75 -0.75 4.32 4.70 1nr0A1 LYS 181 HB2 0.17 -0.04 0.13 -0.04 1.87 2.08 1nr0A1 LYS 181 HB3 0.12 0.01 -0.12 -0.04 1.79 1.76 1nr0A1 LYS 181 HG2 0.09 0.14 0.09 -0.04 1.46 1.74 1nr0A1 LYS 181 HG3 0.11 0.11 -0.14 -0.04 1.46 1.50 1nr0A1 LYS 181 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.67 1nr0A1 LYS 181 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.63 1nr0A1 LYS 181 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1nr0A1 LYS 181 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 1nr0A1 PHE 182 H 0.43 0.09 0.15 -0.55 8.34 8.45 1nr0A1 PHE 182 HA -0.15 0.03 0.45 -0.75 4.62 4.19 1nr0A1 PHE 182 HB2 0.13 0.17 0.12 -0.04 3.15 3.54 1nr0A1 PHE 182 HB3 0.04 -0.05 0.09 -0.04 3.06 3.11 1nr0A1 PHE 182 HD2 -0.19 0.01 -0.18 -0.04 7.28 6.88 1nr0A1 PHE 182 HE2 -0.18 -0.01 -0.18 -0.04 7.38 6.97 1nr0A1 PHE 182 HZ -0.20 -0.09 -0.28 -0.04 7.32 6.72 1nr0A1 LYS 183 H -1.02 0.47 0.45 -0.55 8.42 7.77 1nr0A1 LYS 183 HA -0.18 0.16 0.96 -0.75 4.32 4.50 1nr0A1 LYS 183 HB2 -0.11 -0.05 -0.01 -0.04 1.87 1.67 1nr0A1 LYS 183 HB3 -0.28 0.02 0.05 -0.04 1.79 1.55 1nr0A1 LYS 183 HG2 -0.10 -0.01 -0.18 -0.04 1.46 1.13 1nr0A1 LYS 183 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 1nr0A1 LYS 183 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 1nr0A1 LYS 183 HD3 0.02 0.02 -0.10 -0.04 1.68 1.58 1nr0A1 LYS 183 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1nr0A1 LYS 183 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 1nr0A1 SER 184 H -0.87 0.35 0.37 -0.55 8.46 7.76 1nr0A1 SER 184 HA -0.51 0.17 0.82 -0.75 4.49 4.21 1nr0A1 SER 184 HB2 -0.46 -0.01 -0.07 -0.04 3.95 3.37 1nr0A1 SER 184 HB3 -0.50 0.03 0.13 -0.04 3.93 3.55 1nr0A1 THR 185 H -0.43 0.26 0.26 -0.55 8.28 7.82 1nr0A1 THR 185 HA -0.35 0.23 1.03 -0.75 4.39 4.54 1nr0A1 THR 185 HB 0.17 0.02 -0.04 -0.04 4.32 4.43 1nr0A1 THR 185 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1nr0A1 PHE 186 H -0.05 0.47 0.36 -0.55 8.34 8.57 1nr0A1 PHE 186 HA 0.05 0.14 0.90 -0.75 4.62 4.95 1nr0A1 PHE 186 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 1nr0A1 PHE 186 HB3 0.14 -0.06 0.08 -0.04 3.06 3.18 1nr0A1 PHE 186 HD2 -0.00 -0.04 -0.10 -0.04 7.28 7.10 1nr0A1 PHE 186 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.10 1nr0A1 PHE 186 HZ -0.01 0.14 -0.14 -0.04 7.32 7.27 1nr0A1 GLY 187 H 0.15 0.20 0.09 -0.55 8.43 8.33 1nr0A1 GLY 187 HA2 0.10 0.25 0.88 -0.51 4.01 4.73 1nr0A1 GLY 187 HA3 0.07 0.06 0.34 -0.51 4.01 3.97 1nr0A1 GLU 188 H 0.11 0.08 -0.17 -0.55 8.60 8.07 1nr0A1 GLU 188 HA -0.03 0.10 0.43 -0.75 4.29 4.03 1nr0A1 GLU 188 HB2 -0.19 -0.03 0.00 -0.04 2.09 1.83 1nr0A1 GLU 188 HB3 -0.22 0.01 -0.01 -0.04 1.99 1.73 1nr0A1 GLU 188 HG2 0.10 -0.06 0.01 -0.04 2.34 2.34 1nr0A1 GLU 188 HG3 -0.14 0.01 -0.01 -0.04 2.34 2.16 1nr0A1 HIS 189 H 0.03 0.07 -0.18 -0.55 8.41 7.79 1nr0A1 HIS 189 HA 0.03 0.06 0.60 -0.75 4.63 4.56 1nr0A1 HIS 189 HB2 0.06 0.33 0.07 -0.04 3.26 3.68 1nr0A1 HIS 189 HB3 0.03 -0.07 0.00 -0.04 3.20 3.12 1nr0A1 HIS 189 HD2 0.12 0.04 -0.13 -0.04 6.97 6.96 1nr0A1 HIS 189 HE1 0.02 0.14 -0.25 -0.04 7.75 7.62 1nr0A1 THR 190 H 0.13 -0.01 0.17 -0.55 8.28 8.02 1nr0A1 THR 190 HA 0.05 0.29 0.88 -0.75 4.39 4.85 1nr0A1 THR 190 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 1nr0A1 THR 190 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1nr0A1 LYS 191 H 0.07 0.05 0.05 -0.55 8.42 8.03 1nr0A1 LYS 191 HA -0.01 0.25 0.65 -0.75 4.32 4.46 1nr0A1 LYS 191 HB2 -0.06 -0.23 -0.08 -0.04 1.87 1.46 1nr0A1 LYS 191 HB3 -0.16 -0.04 0.11 -0.04 1.79 1.66 1nr0A1 LYS 191 HG2 -0.08 0.17 -0.02 -0.04 1.46 1.49 1nr0A1 LYS 191 HG3 -0.03 -0.07 -0.45 -0.04 1.46 0.88 1nr0A1 LYS 191 HD2 -0.06 0.05 -0.10 -0.04 1.69 1.54 1nr0A1 LYS 191 HD3 -0.06 0.04 -0.43 -0.04 1.68 1.18 1nr0A1 LYS 191 HE2 -0.19 -0.10 -0.01 -0.04 2.99 2.65 1nr0A1 LYS 191 HE3 -0.17 0.04 0.01 -0.04 2.99 2.83 1nr0A1 PHE 192 H -0.09 0.15 0.13 -0.55 8.34 7.98 1nr0A1 PHE 192 HA -0.14 0.07 0.38 -0.75 4.62 4.17 1nr0A1 PHE 192 HB2 -0.36 -0.11 0.10 -0.04 3.15 2.74 1nr0A1 PHE 192 HB3 -0.36 0.11 -0.13 -0.04 3.06 2.64 1nr0A1 PHE 192 HD2 0.04 0.00 0.06 -0.04 7.28 7.34 1nr0A1 PHE 192 HE2 0.02 0.07 0.07 -0.04 7.38 7.49 1nr0A1 PHE 192 HZ 0.00 0.01 0.05 -0.04 7.32 7.34 1nr0A1 VAL 193 H -0.09 0.44 0.15 -0.55 8.24 8.19 1nr0A1 VAL 193 HA -0.28 0.07 0.74 -0.75 4.13 3.91 1nr0A1 VAL 193 HB -0.04 -0.17 0.16 -0.04 2.12 2.03 1nr0A1 VAL 193 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.75 1nr0A1 VAL 193 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.65 1nr0A1 HIS 194 H -0.10 0.34 0.43 -0.55 8.41 8.54 1nr0A1 HIS 194 HA 0.05 0.14 0.72 -0.75 4.63 4.78 1nr0A1 HIS 194 HB2 0.01 0.11 0.10 -0.04 3.26 3.44 1nr0A1 HIS 194 HB3 0.13 0.19 0.08 -0.04 3.20 3.56 1nr0A1 HIS 194 HD2 0.15 0.06 -0.08 -0.04 6.97 7.06 1nr0A1 HIS 194 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.58 1nr0A1 SER 195 H 0.04 0.28 0.08 -0.55 8.46 8.32 1nr0A1 SER 195 HA 0.09 0.15 0.78 -0.75 4.49 4.76 1nr0A1 SER 195 HB2 0.11 0.29 -0.37 -0.04 3.95 3.95 1nr0A1 SER 195 HB3 0.08 -0.11 -0.17 -0.04 3.93 3.69 1nr0A1 VAL 196 H 0.08 0.29 0.06 -0.55 8.24 8.12 1nr0A1 VAL 196 HA 0.14 0.38 0.94 -0.75 4.13 4.83 1nr0A1 VAL 196 HB -0.04 0.03 -0.17 -0.04 2.12 1.90 1nr0A1 VAL 196 HG13 0.06 -0.02 -0.34 -0.04 0.97 0.63 1nr0A1 VAL 196 HG23 -0.00 -0.03 -0.40 -0.04 0.95 0.48 1nr0A1 ARG 197 H 0.26 0.48 0.20 -0.55 8.46 8.84 1nr0A1 ARG 197 HA 0.19 0.14 0.78 -0.75 4.34 4.69 1nr0A1 ARG 197 HB2 0.41 -0.11 -0.11 -0.04 1.90 2.05 1nr0A1 ARG 197 HB3 0.42 0.11 -0.01 -0.04 1.80 2.29 1nr0A1 ARG 197 HG2 0.17 -0.09 -0.60 -0.04 1.67 1.11 1nr0A1 ARG 197 HG3 0.22 0.14 -0.02 -0.04 1.67 1.96 1nr0A1 ARG 197 HD2 0.21 -0.02 0.15 -0.04 3.22 3.51 1nr0A1 ARG 197 HD3 0.16 0.06 0.25 -0.04 3.22 3.65 1nr0A1 TYR 198 H 0.27 0.17 0.14 -0.55 8.29 8.33 1nr0A1 TYR 198 HA 0.11 0.10 0.82 -0.75 4.56 4.83 1nr0A1 TYR 198 HB2 0.00 0.06 0.16 -0.04 3.06 3.24 1nr0A1 TYR 198 HB3 -0.08 0.12 0.11 -0.04 2.98 3.09 1nr0A1 TYR 198 HD2 0.01 -0.05 -0.21 -0.04 7.15 6.86 1nr0A1 TYR 198 HE2 0.02 0.01 -0.18 -0.04 6.85 6.67 1nr0A1 ASN 199 H -0.50 0.48 0.29 -0.55 8.53 8.25 1nr0A1 ASN 199 HA -1.60 0.14 0.59 -0.75 4.76 3.14 1nr0A1 ASN 199 HB2 -0.86 0.04 0.18 -0.04 2.88 2.20 1nr0A1 ASN 199 HB3 -3.19 0.04 0.06 -0.04 2.79 -0.34 1nr0A1 ASN 199 HD21 -0.18 -0.10 -0.03 -0.04 7.03 6.68 1nr0A1 ASN 199 HD22 -0.38 0.16 -0.00 -0.04 7.74 7.47 1nr0A1 PRO 200 HA -0.09 0.15 0.50 -0.51 4.44 4.49 1nr0A1 PRO 200 HB2 -0.08 -0.04 0.08 -0.04 2.28 2.20 1nr0A1 PRO 200 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 1nr0A1 PRO 200 HG2 -0.06 0.21 0.04 -0.04 2.03 2.17 1nr0A1 PRO 200 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1nr0A1 PRO 200 HD2 -0.19 0.01 0.18 -0.04 3.68 3.64 1nr0A1 PRO 200 HD3 -0.18 0.12 0.18 -0.04 3.65 3.73 1nr0A1 ASP 201 H -0.14 0.07 -0.12 -0.55 8.40 7.66 1nr0A1 ASP 201 HA -0.05 0.28 0.72 -0.75 4.63 4.83 1nr0A1 ASP 201 HB2 -0.03 0.04 0.15 -0.04 2.71 2.82 1nr0A1 ASP 201 HB3 -0.05 0.05 0.05 -0.04 2.70 2.70 1nr0A1 GLY 202 H -0.09 0.30 -0.50 -0.55 8.43 7.60 1nr0A1 GLY 202 HA2 0.08 0.09 0.32 -0.51 4.01 3.99 1nr0A1 GLY 202 HA3 -0.04 0.08 0.42 -0.51 4.01 3.97 1nr0A1 SER 203 H -0.03 0.01 -0.40 -0.55 8.46 7.49 1nr0A1 SER 203 HA 0.06 0.14 0.48 -0.75 4.49 4.41 1nr0A1 SER 203 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 1nr0A1 SER 203 HB3 -0.01 0.07 0.01 -0.04 3.93 3.97 1nr0A1 LEU 204 H -0.03 0.08 -0.15 -0.55 8.37 7.72 1nr0A1 LEU 204 HA 0.01 0.20 0.82 -0.75 4.35 4.62 1nr0A1 LEU 204 HB2 -0.06 -0.09 -0.07 -0.04 1.64 1.37 1nr0A1 LEU 204 HB3 0.14 0.11 0.06 -0.04 1.64 1.91 1nr0A1 LEU 204 HG 0.01 -0.13 -0.52 -0.04 1.64 0.96 1nr0A1 LEU 204 HD13 0.17 0.00 -0.12 -0.04 0.93 0.94 1nr0A1 LEU 204 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1nr0A1 PHE 205 H -0.21 0.52 0.19 -0.55 8.34 8.29 1nr0A1 PHE 205 HA 0.07 0.22 0.73 -0.75 4.62 4.89 1nr0A1 PHE 205 HB2 -0.36 0.02 -0.23 -0.04 3.15 2.54 1nr0A1 PHE 205 HB3 -1.29 0.01 -0.20 -0.04 3.06 1.54 1nr0A1 PHE 205 HD2 -0.32 0.04 -0.41 -0.04 7.28 6.55 1nr0A1 PHE 205 HE2 -0.61 0.01 -0.25 -0.04 7.38 6.49 1nr0A1 PHE 205 HZ -0.55 0.01 -0.20 -0.04 7.32 6.53 1nr0A1 ALA 206 H 0.55 0.54 0.26 -0.55 8.40 9.21 1nr0A1 ALA 206 HA 0.36 0.35 1.05 -0.75 4.34 5.35 1nr0A1 ALA 206 HB3 0.13 -0.02 -0.09 -0.04 1.41 1.39 1nr0A1 SER 207 H 0.33 0.51 0.34 -0.55 8.46 9.09 1nr0A1 SER 207 HA 0.20 0.40 1.06 -0.75 4.49 5.40 1nr0A1 SER 207 HB2 0.29 0.00 0.05 -0.04 3.95 4.25 1nr0A1 SER 207 HB3 0.36 0.00 -0.16 -0.04 3.93 4.09 1nr0A1 THR 208 H 0.02 0.50 0.35 -0.55 8.28 8.61 1nr0A1 THR 208 HA 0.01 0.23 0.62 -0.75 4.39 4.49 1nr0A1 THR 208 HB -0.01 0.02 -0.19 -0.04 4.32 4.10 1nr0A1 THR 208 HG23 0.01 0.04 -0.37 -0.04 1.22 0.85 1nr0A1 GLY 209 H -0.10 0.24 0.24 -0.55 8.43 8.27 1nr0A1 GLY 209 HA2 -0.02 0.26 0.61 -0.51 4.01 4.34 1nr0A1 GLY 209 HA3 -0.27 0.21 0.63 -0.51 4.01 4.07 1nr0A1 GLY 210 H -0.24 0.68 0.18 -0.55 8.43 8.51 1nr0A1 GLY 210 HA2 -0.09 -0.02 0.41 -0.51 4.01 3.79 1nr0A1 GLY 210 HA3 -0.10 0.07 0.36 -0.51 4.01 3.83 1nr0A1 ASP 211 H -0.05 0.08 -0.25 -0.55 8.40 7.63 1nr0A1 ASP 211 HA -0.02 0.21 0.47 -0.75 4.63 4.54 1nr0A1 ASP 211 HB2 0.04 0.14 0.14 -0.04 2.71 2.99 1nr0A1 ASP 211 HB3 0.03 -0.06 0.04 -0.04 2.70 2.66 1nr0A1 GLY 212 H -0.03 0.24 -0.49 -0.55 8.43 7.60 1nr0A1 GLY 212 HA2 0.03 0.07 0.28 -0.51 4.01 3.89 1nr0A1 GLY 212 HA3 0.04 0.23 0.38 -0.51 4.01 4.15 1nr0A1 THR 213 H 0.07 -0.01 -0.31 -0.55 8.28 7.48 1nr0A1 THR 213 HA 0.00 0.05 1.03 -0.75 4.39 4.72 1nr0A1 THR 213 HB -0.01 0.04 0.01 -0.04 4.32 4.32 1nr0A1 THR 213 HG23 0.02 0.08 -0.04 -0.04 1.22 1.24 1nr0A1 ILE 214 H -0.08 0.25 0.16 -0.55 8.25 8.03 1nr0A1 ILE 214 HA 0.03 0.38 1.10 -0.75 4.18 4.94 1nr0A1 ILE 214 HB -0.36 -0.08 0.08 -0.04 1.89 1.49 1nr0A1 ILE 214 HG12 -0.15 0.06 -0.19 -0.04 1.49 1.17 1nr0A1 ILE 214 HG13 -0.19 -0.10 -0.43 -0.04 1.21 0.45 1nr0A1 ILE 214 HG23 -0.28 0.02 -0.22 -0.04 0.93 0.41 1nr0A1 ILE 214 HD13 -0.81 -0.00 -0.21 -0.04 0.88 -0.18 1nr0A1 VAL 215 H 0.12 0.56 0.26 -0.55 8.24 8.63 1nr0A1 VAL 215 HA -0.20 0.23 1.06 -0.75 4.13 4.46 1nr0A1 VAL 215 HB -0.04 -0.07 0.04 -0.04 2.12 2.01 1nr0A1 VAL 215 HG13 -0.82 0.03 -0.05 -0.04 0.97 0.08 1nr0A1 VAL 215 HG23 -0.22 -0.00 -0.18 -0.04 0.95 0.51 1nr0A1 LEU 216 H -0.37 0.69 0.35 -0.55 8.37 8.49 1nr0A1 LEU 216 HA 0.01 0.24 0.98 -0.75 4.35 4.83 1nr0A1 LEU 216 HB2 -0.19 -0.02 -0.14 -0.04 1.64 1.26 1nr0A1 LEU 216 HB3 -0.26 -0.06 -0.02 -0.04 1.64 1.26 1nr0A1 LEU 216 HG -0.00 0.02 -0.15 -0.04 1.64 1.46 1nr0A1 LEU 216 HD13 0.40 0.03 -0.14 -0.04 0.93 1.17 1nr0A1 LEU 216 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.65 1nr0A1 TYR 217 H -0.11 0.68 0.32 -0.55 8.29 8.63 1nr0A1 TYR 217 HA -0.35 0.12 0.94 -0.75 4.56 4.52 1nr0A1 TYR 217 HB2 -1.98 -0.02 -0.26 -0.04 3.06 0.75 1nr0A1 TYR 217 HB3 -0.75 0.00 -0.41 -0.04 2.98 1.78 1nr0A1 TYR 217 HD2 -0.48 0.25 -0.30 -0.04 7.15 6.57 1nr0A1 TYR 217 HE2 -0.05 -0.05 -0.14 -0.04 6.85 6.57 1nr0A1 ASN 218 H -0.15 0.67 0.11 -0.55 8.53 8.61 1nr0A1 ASN 218 HA -0.05 0.16 0.56 -0.75 4.76 4.67 1nr0A1 ASN 218 HB2 -0.05 0.12 0.11 -0.04 2.88 3.03 1nr0A1 ASN 218 HB3 -0.05 -0.20 0.16 -0.04 2.79 2.66 1nr0A1 ASN 218 HD21 0.02 0.02 0.05 -0.04 7.03 7.07 1nr0A1 ASN 218 HD22 -0.01 0.08 0.08 -0.04 7.74 7.86 1nr0A1 GLY 219 H 0.06 0.73 0.20 -0.55 8.43 8.87 1nr0A1 GLY 219 HA2 0.44 -0.02 0.04 -0.51 4.01 3.96 1nr0A1 GLY 219 HA3 0.32 0.26 0.02 -0.51 4.01 4.11 1nr0A1 VAL 220 H 0.12 0.00 -0.17 -0.55 8.24 7.65 1nr0A1 VAL 220 HA 0.18 0.29 0.62 -0.75 4.13 4.46 1nr0A1 VAL 220 HB 0.08 0.03 0.03 -0.04 2.12 2.21 1nr0A1 VAL 220 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 1nr0A1 VAL 220 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 1nr0A1 ASP 221 H 0.09 -0.03 -0.13 -0.55 8.40 7.78 1nr0A1 ASP 221 HA 0.12 0.33 0.96 -0.75 4.63 5.29 1nr0A1 ASP 221 HB2 0.08 0.03 0.08 -0.04 2.71 2.86 1nr0A1 ASP 221 HB3 0.06 0.05 -0.10 -0.04 2.70 2.68 1nr0A1 GLY 222 H 0.12 0.41 -0.15 -0.55 8.43 8.26 1nr0A1 GLY 222 HA2 -0.13 0.07 0.13 -0.51 4.01 3.58 1nr0A1 GLY 222 HA3 -0.19 0.08 0.22 -0.51 4.01 3.60 1nr0A1 THR 223 H -0.06 -0.02 -0.33 -0.55 8.28 7.32 1nr0A1 THR 223 HA -0.10 0.10 0.50 -0.75 4.39 4.13 1nr0A1 THR 223 HB -0.04 0.11 -0.02 -0.04 4.32 4.33 1nr0A1 THR 223 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1nr0A1 LYS 224 H -0.11 0.11 0.19 -0.55 8.42 8.05 1nr0A1 LYS 224 HA -0.46 0.12 0.54 -0.75 4.32 3.77 1nr0A1 LYS 224 HB2 -0.27 -0.01 0.13 -0.04 1.87 1.67 1nr0A1 LYS 224 HB3 -0.16 -0.02 0.14 -0.04 1.79 1.71 1nr0A1 LYS 224 HG2 -0.25 -0.01 -0.28 -0.04 1.46 0.88 1nr0A1 LYS 224 HG3 -0.47 0.08 0.10 -0.04 1.46 1.13 1nr0A1 LYS 224 HD2 -0.23 -0.04 -0.02 -0.04 1.69 1.36 1nr0A1 LYS 224 HD3 -0.15 -0.01 -0.04 -0.04 1.68 1.45 1nr0A1 LYS 224 HE2 -0.17 -0.00 -0.16 -0.04 2.99 2.61 1nr0A1 LYS 224 HE3 -0.23 0.03 -0.20 -0.04 2.99 2.55 1nr0A1 THR 225 H -0.32 0.64 0.41 -0.55 8.28 8.46 1nr0A1 THR 225 HA -0.14 0.19 0.92 -0.75 4.39 4.61 1nr0A1 THR 225 HB -0.11 0.00 0.02 -0.04 4.32 4.19 1nr0A1 THR 225 HG23 -0.10 0.00 -0.13 -0.04 1.22 0.95 1nr0A1 GLY 226 H -0.31 0.27 0.28 -0.55 8.43 8.12 1nr0A1 GLY 226 HA2 -0.20 0.06 0.27 -0.51 4.01 3.62 1nr0A1 GLY 226 HA3 -0.25 0.16 0.52 -0.51 4.01 3.93 1nr0A1 VAL 227 H -0.25 0.31 0.20 -0.55 8.24 7.96 1nr0A1 VAL 227 HA -0.27 0.16 1.01 -0.75 4.13 4.28 1nr0A1 VAL 227 HB -0.13 0.03 0.06 -0.04 2.12 2.03 1nr0A1 VAL 227 HG13 -0.18 -0.03 -0.18 -0.04 0.97 0.54 1nr0A1 VAL 227 HG23 -0.12 0.01 -0.13 -0.04 0.95 0.67 1nr0A1 PHE 228 H -0.10 0.47 0.25 -0.55 8.34 8.41 1nr0A1 PHE 228 HA -0.16 0.27 0.65 -0.75 4.62 4.63 1nr0A1 PHE 228 HB2 -0.85 -0.09 0.07 -0.04 3.15 2.24 1nr0A1 PHE 228 HB3 -1.05 0.00 -0.15 -0.04 3.06 1.82 1nr0A1 PHE 228 HD2 -0.17 0.06 -0.31 -0.04 7.28 6.82 1nr0A1 PHE 228 HE2 -0.13 0.00 -0.40 -0.04 7.38 6.81 1nr0A1 PHE 228 HZ -0.22 -0.01 -0.22 -0.04 7.32 6.82 1nr0A1 GLU 229 H 0.19 0.74 0.38 -0.55 8.60 9.36 1nr0A1 GLU 229 HA 0.10 0.18 0.98 -0.75 4.29 4.80 1nr0A1 GLU 229 HB2 0.08 0.02 0.10 -0.04 2.09 2.25 1nr0A1 GLU 229 HB3 0.06 -0.04 -0.07 -0.04 1.99 1.90 1nr0A1 GLU 229 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 1nr0A1 GLU 229 HG3 -0.04 0.17 -0.15 -0.04 2.34 2.28 1nr0A1 ASP 230 H 0.15 0.38 0.13 -0.55 8.40 8.51 1nr0A1 ASP 230 HA 0.10 0.06 0.81 -0.75 4.63 4.86 1nr0A1 ASP 230 HB2 0.25 0.09 0.04 -0.04 2.71 3.04 1nr0A1 ASP 230 HB3 0.12 0.13 0.19 -0.04 2.70 3.10 1nr0A1 ASP 231 H 0.03 0.20 0.10 -0.55 8.40 8.18 1nr0A1 ASP 231 HA 0.03 0.15 0.42 -0.75 4.63 4.48 1nr0A1 ASP 231 HB2 0.01 0.00 0.08 -0.04 2.71 2.76 1nr0A1 ASP 231 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 1nr0A1 SER 232 H 0.01 -0.02 -0.52 -0.55 8.46 7.38 1nr0A1 SER 232 HA 0.00 0.19 0.71 -0.75 4.49 4.63 1nr0A1 SER 232 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1nr0A1 SER 232 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1nr0A1 LEU 233 H 0.03 0.40 -0.11 -0.55 8.37 8.14 1nr0A1 LEU 233 HA 0.02 0.18 0.87 -0.75 4.35 4.67 1nr0A1 LEU 233 HB2 0.05 0.17 -0.02 -0.04 1.64 1.79 1nr0A1 LEU 233 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.51 1nr0A1 LEU 233 HG 0.02 -0.13 -0.27 -0.04 1.64 1.23 1nr0A1 LEU 233 HD13 0.05 0.02 -0.43 -0.04 0.93 0.53 1nr0A1 LEU 233 HD23 0.02 0.05 -0.17 -0.04 0.89 0.75 1nr0A1 LYS 234 H 0.02 0.17 0.06 -0.55 8.42 8.11 1nr0A1 LYS 234 HA 0.01 0.19 0.93 -0.75 4.32 4.69 1nr0A1 LYS 234 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 1nr0A1 LYS 234 HB3 0.01 0.00 0.17 -0.04 1.79 1.93 1nr0A1 LYS 234 HG2 0.00 0.02 -0.16 -0.04 1.46 1.28 1nr0A1 LYS 234 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 1nr0A1 LYS 234 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1nr0A1 LYS 234 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1nr0A1 LYS 234 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1nr0A1 LYS 234 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1nr0A1 ASN 235 H 0.01 0.24 0.11 -0.55 8.53 8.34 1nr0A1 ASN 235 HA -0.00 0.02 0.29 -0.75 4.76 4.32 1nr0A1 ASN 235 HB2 -0.00 0.18 -0.10 -0.04 2.88 2.91 1nr0A1 ASN 235 HB3 -0.01 -0.02 0.18 -0.04 2.79 2.90 1nr0A1 ASN 235 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1nr0A1 ASN 235 HD22 -0.00 0.05 -0.13 -0.04 7.74 7.61 1nr0A1 VAL 236 H 0.03 0.15 -0.40 -0.55 8.24 7.47 1nr0A1 VAL 236 HA 0.01 0.13 0.73 -0.75 4.13 4.25 1nr0A1 VAL 236 HB 0.05 0.13 0.07 -0.04 2.12 2.33 1nr0A1 VAL 236 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1nr0A1 VAL 236 HG23 0.04 -0.04 -0.30 -0.04 0.95 0.61 1nr0A1 ALA 237 H 0.02 0.49 0.36 -0.55 8.40 8.72 1nr0A1 ALA 237 HA 0.18 0.04 0.52 -0.75 4.34 4.33 1nr0A1 ALA 237 HB3 -0.22 -0.00 -0.03 -0.04 1.41 1.11 1nr0A1 HIS 238 H 0.13 0.53 0.19 -0.55 8.41 8.72 1nr0A1 HIS 238 HA 0.10 0.14 0.66 -0.75 4.63 4.77 1nr0A1 HIS 238 HB2 0.04 0.07 -0.03 -0.04 3.26 3.30 1nr0A1 HIS 238 HB3 0.03 -0.14 -0.05 -0.04 3.20 2.99 1nr0A1 HIS 238 HD2 0.12 -0.03 -0.32 -0.04 6.97 6.70 1nr0A1 HIS 238 HE1 0.06 -0.01 -0.34 -0.04 7.75 7.42 1nr0A1 SER 239 H 0.14 0.14 0.04 -0.55 8.46 8.23 1nr0A1 SER 239 HA 0.05 0.20 0.57 -0.75 4.49 4.56 1nr0A1 SER 239 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 1nr0A1 SER 239 HB3 0.04 0.01 0.02 -0.04 3.93 3.96 1nr0A1 GLY 240 H 0.07 0.19 -0.49 -0.55 8.43 7.66 1nr0A1 GLY 240 HA2 -0.01 0.19 0.51 -0.51 4.01 4.19 1nr0A1 GLY 240 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1nr0A1 SER 241 H -0.11 0.12 0.14 -0.55 8.46 8.07 1nr0A1 SER 241 HA -0.17 0.13 0.44 -0.75 4.49 4.14 1nr0A1 SER 241 HB2 -0.18 0.07 0.16 -0.04 3.95 3.95 1nr0A1 SER 241 HB3 -0.50 -0.07 0.08 -0.04 3.93 3.41 1nr0A1 VAL 242 H -0.19 0.58 0.12 -0.55 8.24 8.20 1nr0A1 VAL 242 HA -0.28 0.14 0.89 -0.75 4.13 4.12 1nr0A1 VAL 242 HB -0.05 -0.12 0.13 -0.04 2.12 2.03 1nr0A1 VAL 242 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.67 1nr0A1 VAL 242 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1nr0A1 PHE 243 H -0.11 0.46 0.20 -0.55 8.34 8.34 1nr0A1 PHE 243 HA -0.09 0.03 0.53 -0.75 4.62 4.34 1nr0A1 PHE 243 HB2 -0.09 0.11 -0.03 -0.04 3.15 3.10 1nr0A1 PHE 243 HB3 -0.12 0.18 0.06 -0.04 3.06 3.13 1nr0A1 PHE 243 HD2 -0.38 0.18 -0.10 -0.04 7.28 6.94 1nr0A1 PHE 243 HE2 -0.18 0.01 -0.13 -0.04 7.38 7.04 1nr0A1 PHE 243 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 1nr0A1 GLY 244 H 0.05 0.23 -0.08 -0.55 8.43 8.08 1nr0A1 GLY 244 HA2 0.09 0.07 0.29 -0.51 4.01 3.95 1nr0A1 GLY 244 HA3 0.08 0.11 0.34 -0.51 4.01 4.03 1nr0A1 LEU 245 H 0.08 0.29 0.12 -0.55 8.37 8.32 1nr0A1 LEU 245 HA 0.05 0.30 0.80 -0.75 4.35 4.74 1nr0A1 LEU 245 HB2 -0.11 -0.01 -0.06 -0.04 1.64 1.42 1nr0A1 LEU 245 HB3 -0.04 -0.03 -0.14 -0.04 1.64 1.39 1nr0A1 LEU 245 HG 0.04 -0.06 -0.28 -0.04 1.64 1.31 1nr0A1 LEU 245 HD13 0.07 0.02 -0.39 -0.04 0.93 0.59 1nr0A1 LEU 245 HD23 -0.06 -0.01 -0.42 -0.04 0.89 0.35 1nr0A1 THR 246 H 0.05 0.46 0.28 -0.55 8.28 8.52 1nr0A1 THR 246 HA 0.24 0.14 0.63 -0.75 4.39 4.64 1nr0A1 THR 246 HB 0.17 0.22 -0.31 -0.04 4.32 4.36 1nr0A1 THR 246 HG23 0.28 -0.01 -0.30 -0.04 1.22 1.15 1nr0A1 TRP 247 H 0.50 0.23 0.17 -0.55 7.97 8.32 1nr0A1 TRP 247 HA 0.07 0.18 1.05 -0.75 4.62 5.17 1nr0A1 TRP 247 HB2 0.03 0.06 0.11 -0.04 3.23 3.38 1nr0A1 TRP 247 HB3 -0.04 0.01 0.11 -0.04 3.23 3.27 1nr0A1 TRP 247 HD1 0.10 -0.01 -0.19 -0.04 7.22 7.08 1nr0A1 TRP 247 HE1 0.11 0.27 -0.28 -0.04 10.20 10.26 1nr0A1 TRP 247 HE3 0.02 -0.00 -0.03 -0.04 7.59 7.53 1nr0A1 TRP 247 HZ2 0.10 -0.05 -0.42 -0.04 7.44 7.03 1nr0A1 TRP 247 HZ3 0.07 0.12 -0.07 -0.04 7.13 7.21 1nr0A1 TRP 247 HH2 0.09 -0.00 -0.19 -0.04 7.19 7.04 1nr0A1 SER 248 H -0.20 0.56 0.26 -0.55 8.46 8.53 1nr0A1 SER 248 HA -1.92 0.18 0.41 -0.75 4.49 2.41 1nr0A1 SER 248 HB2 -1.20 0.08 0.06 -0.04 3.95 2.85 1nr0A1 SER 248 HB3 -1.73 0.05 0.02 -0.04 3.93 2.23 1nr0A1 PRO 249 HA -0.09 0.15 0.39 -0.51 4.44 4.37 1nr0A1 PRO 249 HB2 -0.09 -0.01 0.04 -0.04 2.28 2.17 1nr0A1 PRO 249 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 1nr0A1 PRO 249 HG2 -0.03 0.10 -0.06 -0.04 2.03 2.00 1nr0A1 PRO 249 HG3 -0.05 0.06 -0.26 -0.04 2.03 1.74 1nr0A1 PRO 249 HD2 -0.51 0.04 0.12 -0.04 3.68 3.29 1nr0A1 PRO 249 HD3 -0.98 0.18 0.07 -0.04 3.65 2.87 1nr0A1 ASP 250 H -0.18 0.04 -0.29 -0.55 8.40 7.42 1nr0A1 ASP 250 HA -0.05 0.26 0.73 -0.75 4.63 4.82 1nr0A1 ASP 250 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 1nr0A1 ASP 250 HB3 -0.05 0.05 0.04 -0.04 2.70 2.71 1nr0A1 GLY 251 H -0.05 0.59 -0.36 -0.55 8.43 8.06 1nr0A1 GLY 251 HA2 0.24 0.09 0.35 -0.51 4.01 4.18 1nr0A1 GLY 251 HA3 0.04 0.06 0.44 -0.51 4.01 4.03 1nr0A1 THR 252 H 0.01 0.02 -0.44 -0.55 8.28 7.32 1nr0A1 THR 252 HA 0.14 0.17 0.59 -0.75 4.39 4.54 1nr0A1 THR 252 HB 0.06 -0.04 0.12 -0.04 4.32 4.42 1nr0A1 THR 252 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 1nr0A1 LYS 253 H 0.02 0.04 -0.14 -0.55 8.42 7.78 1nr0A1 LYS 253 HA 0.10 0.26 0.94 -0.75 4.32 4.86 1nr0A1 LYS 253 HB2 -0.11 -0.10 -0.04 -0.04 1.87 1.58 1nr0A1 LYS 253 HB3 0.22 0.09 0.08 -0.04 1.79 2.15 1nr0A1 LYS 253 HG2 0.10 0.21 -0.17 -0.04 1.46 1.56 1nr0A1 LYS 253 HG3 0.03 -0.20 -0.49 -0.04 1.46 0.76 1nr0A1 LYS 253 HD2 0.18 -0.03 -0.12 -0.04 1.69 1.69 1nr0A1 LYS 253 HD3 0.17 0.04 -0.13 -0.04 1.68 1.72 1nr0A1 LYS 253 HE2 0.08 0.00 -0.08 -0.04 2.99 2.96 1nr0A1 LYS 253 HE3 0.07 -0.06 -0.10 -0.04 2.99 2.86 1nr0A1 ILE 254 H 0.09 0.43 0.29 -0.55 8.25 8.52 1nr0A1 ILE 254 HA -0.11 0.29 0.99 -0.75 4.18 4.60 1nr0A1 ILE 254 HB -0.51 -0.07 -0.06 -0.04 1.89 1.21 1nr0A1 ILE 254 HG12 -1.73 0.06 -0.17 -0.04 1.49 -0.40 1nr0A1 ILE 254 HG13 -1.13 -0.06 -0.44 -0.04 1.21 -0.46 1nr0A1 ILE 254 HG23 -0.37 -0.00 -0.29 -0.04 0.93 0.23 1nr0A1 ILE 254 HD13 -1.21 -0.00 -0.24 -0.04 0.88 -0.61 1nr0A1 ALA 255 H 0.23 0.74 0.32 -0.55 8.40 9.15 1nr0A1 ALA 255 HA 0.16 0.38 1.09 -0.75 4.34 5.22 1nr0A1 ALA 255 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 1nr0A1 SER 256 H 0.20 0.53 0.31 -0.55 8.46 8.95 1nr0A1 SER 256 HA 0.09 0.30 1.01 -0.75 4.49 5.15 1nr0A1 SER 256 HB2 0.21 0.03 -0.07 -0.04 3.95 4.08 1nr0A1 SER 256 HB3 0.19 -0.03 -0.18 -0.04 3.93 3.87 1nr0A1 ALA 257 H 0.02 0.61 0.22 -0.55 8.40 8.71 1nr0A1 ALA 257 HA -0.03 0.23 0.95 -0.75 4.34 4.73 1nr0A1 ALA 257 HB3 0.01 -0.01 -0.24 -0.04 1.41 1.13 1nr0A1 SER 258 H -0.11 0.47 0.29 -0.55 8.46 8.57 1nr0A1 SER 258 HA -0.18 0.19 1.22 -0.75 4.49 4.97 1nr0A1 SER 258 HB2 -1.18 0.04 -0.23 -0.04 3.95 2.54 1nr0A1 SER 258 HB3 -0.41 -0.02 -0.02 -0.04 3.93 3.45 1nr0A1 ALA 259 H -0.14 0.82 0.24 -0.55 8.40 8.77 1nr0A1 ALA 259 HA 0.14 0.04 0.51 -0.75 4.34 4.28 1nr0A1 ALA 259 HB3 0.09 -0.01 0.12 -0.04 1.41 1.57 1nr0A1 ASP 260 H -0.04 0.05 -0.48 -0.55 8.40 7.38 1nr0A1 ASP 260 HA 0.02 0.18 0.38 -0.75 4.63 4.46 1nr0A1 ASP 260 HB2 0.06 0.08 0.05 -0.04 2.71 2.87 1nr0A1 ASP 260 HB3 0.06 -0.08 -0.10 -0.04 2.70 2.53 1nr0A1 LYS 261 H 0.00 0.20 -0.81 -0.55 8.42 7.26 1nr0A1 LYS 261 HA -0.01 0.12 0.26 -0.75 4.32 3.93 1nr0A1 LYS 261 HB2 -0.00 0.19 0.14 -0.04 1.87 2.16 1nr0A1 LYS 261 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.79 1nr0A1 LYS 261 HG2 -0.01 -0.09 -0.41 -0.04 1.46 0.91 1nr0A1 LYS 261 HG3 0.00 0.03 -0.48 -0.04 1.46 0.98 1nr0A1 LYS 261 HD2 -0.00 0.03 -0.12 -0.04 1.69 1.55 1nr0A1 LYS 261 HD3 -0.01 -0.10 -0.38 -0.04 1.68 1.15 1nr0A1 LYS 261 HE2 -0.01 -0.00 -0.43 -0.04 2.99 2.51 1nr0A1 LYS 261 HE3 0.00 0.01 -0.17 -0.04 2.99 2.80 1nr0A1 THR 262 H 0.01 -0.00 -0.20 -0.55 8.28 7.54 1nr0A1 THR 262 HA -0.01 0.32 1.08 -0.75 4.39 5.03 1nr0A1 THR 262 HB 0.02 0.01 -0.19 -0.04 4.32 4.12 1nr0A1 THR 262 HG23 0.02 0.04 -0.30 -0.04 1.22 0.94 1nr0A1 ILE 263 H -0.03 0.58 0.25 -0.55 8.25 8.50 1nr0A1 ILE 263 HA 0.01 0.32 0.93 -0.75 4.18 4.68 1nr0A1 ILE 263 HB -0.08 -0.01 0.05 -0.04 1.89 1.81 1nr0A1 ILE 263 HG12 -0.08 -0.01 -0.10 -0.04 1.49 1.26 1nr0A1 ILE 263 HG13 -0.05 -0.02 -0.30 -0.04 1.21 0.79 1nr0A1 ILE 263 HG23 -0.12 -0.00 -0.21 -0.04 0.93 0.56 1nr0A1 ILE 263 HD13 -0.08 0.02 -0.17 -0.04 0.88 0.60 1nr0A1 LYS 264 H 0.10 0.44 0.24 -0.55 8.42 8.65 1nr0A1 LYS 264 HA -0.25 0.29 1.12 -0.75 4.32 4.73 1nr0A1 LYS 264 HB2 0.06 -0.06 -0.00 -0.04 1.87 1.82 1nr0A1 LYS 264 HB3 -1.12 0.03 -0.02 -0.04 1.79 0.64 1nr0A1 LYS 264 HG2 -0.30 0.04 0.11 -0.04 1.46 1.27 1nr0A1 LYS 264 HG3 0.03 -0.10 -0.36 -0.04 1.46 0.99 1nr0A1 LYS 264 HD2 -0.63 0.04 -0.09 -0.04 1.69 0.98 1nr0A1 LYS 264 HD3 -0.65 -0.02 -0.04 -0.04 1.68 0.93 1nr0A1 LYS 264 HE2 -0.17 -0.02 -0.06 -0.04 2.99 2.70 1nr0A1 LYS 264 HE3 -0.04 -0.08 -0.11 -0.04 2.99 2.73 1nr0A1 ILE 265 H -0.40 0.59 0.35 -0.55 8.25 8.24 1nr0A1 ILE 265 HA -0.05 0.29 1.10 -0.75 4.18 4.77 1nr0A1 ILE 265 HB -0.12 -0.05 0.14 -0.04 1.89 1.82 1nr0A1 ILE 265 HG12 -0.16 0.03 -0.15 -0.04 1.49 1.16 1nr0A1 ILE 265 HG13 -0.17 -0.02 -0.26 -0.04 1.21 0.72 1nr0A1 ILE 265 HG23 0.19 0.01 -0.12 -0.04 0.93 0.97 1nr0A1 ILE 265 HD13 -0.13 0.03 -0.08 -0.04 0.88 0.66 1nr0A1 TRP 266 H 0.18 0.76 0.37 -0.55 7.97 8.74 1nr0A1 TRP 266 HA -0.01 0.16 1.07 -0.75 4.62 5.08 1nr0A1 TRP 266 HB2 -0.47 -0.09 -0.09 -0.04 3.23 2.54 1nr0A1 TRP 266 HB3 -0.13 0.07 -0.25 -0.04 3.23 2.88 1nr0A1 TRP 266 HD1 -0.25 0.18 -0.34 -0.04 7.22 6.77 1nr0A1 TRP 266 HE1 -0.09 -0.03 -0.22 -0.04 10.20 9.82 1nr0A1 TRP 266 HE3 0.13 0.05 -0.56 -0.04 7.59 7.16 1nr0A1 TRP 266 HZ2 -0.45 0.03 -0.19 -0.04 7.44 6.80 1nr0A1 TRP 266 HZ3 0.02 0.11 -0.52 -0.04 7.13 6.69 1nr0A1 TRP 266 HH2 -0.17 0.16 -0.06 -0.04 7.19 7.08 1nr0A1 ASN 267 H 0.28 0.74 0.20 -0.55 8.53 9.20 1nr0A1 ASN 267 HA 0.15 0.19 0.77 -0.75 4.76 5.11 1nr0A1 ASN 267 HB2 0.10 0.08 0.07 -0.04 2.88 3.10 1nr0A1 ASN 267 HB3 0.15 -0.01 0.22 -0.04 2.79 3.10 1nr0A1 ASN 267 HD21 0.06 0.01 0.02 -0.04 7.03 7.08 1nr0A1 ASN 267 HD22 0.06 0.08 0.02 -0.04 7.74 7.86 1nr0A1 VAL 268 H 0.19 0.58 0.21 -0.55 8.24 8.67 1nr0A1 VAL 268 HA 0.39 0.04 0.25 -0.75 4.13 4.06 1nr0A1 VAL 268 HB 0.22 0.04 0.06 -0.04 2.12 2.40 1nr0A1 VAL 268 HG13 0.33 0.01 -0.17 -0.04 0.97 1.10 1nr0A1 VAL 268 HG23 0.15 0.03 -0.31 -0.04 0.95 0.78 1nr0A1 ALA 269 H 0.11 0.11 -0.08 -0.55 8.40 7.99 1nr0A1 ALA 269 HA 0.05 0.11 0.33 -0.75 4.34 4.08 1nr0A1 ALA 269 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1nr0A1 THR 270 H 0.08 0.02 -0.22 -0.55 8.28 7.61 1nr0A1 THR 270 HA 0.01 0.19 0.64 -0.75 4.39 4.48 1nr0A1 THR 270 HB 0.04 0.04 0.08 -0.04 4.32 4.43 1nr0A1 THR 270 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.18 1nr0A1 LEU 271 H 0.07 0.28 -0.29 -0.55 8.37 7.88 1nr0A1 LEU 271 HA -0.18 -0.00 0.21 -0.75 4.35 3.62 1nr0A1 LEU 271 HB2 -0.14 0.24 0.00 -0.04 1.64 1.70 1nr0A1 LEU 271 HB3 -0.37 0.00 0.17 -0.04 1.64 1.41 1nr0A1 LEU 271 HG -0.20 0.12 -0.31 -0.04 1.64 1.20 1nr0A1 LEU 271 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.55 1nr0A1 LEU 271 HD23 -0.84 -0.03 -0.17 -0.04 0.89 -0.20 1nr0A1 LYS 272 H 0.20 0.06 -0.17 -0.55 8.42 7.95 1nr0A1 LYS 272 HA 0.28 0.31 1.08 -0.75 4.32 5.23 1nr0A1 LYS 272 HB2 0.10 -0.07 -0.01 -0.04 1.87 1.85 1nr0A1 LYS 272 HB3 0.09 0.03 0.10 -0.04 1.79 1.97 1nr0A1 LYS 272 HG2 0.06 0.14 -0.28 -0.04 1.46 1.33 1nr0A1 LYS 272 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.39 1nr0A1 LYS 272 HD2 0.09 0.09 -0.06 -0.04 1.69 1.77 1nr0A1 LYS 272 HD3 0.03 0.06 -0.07 -0.04 1.68 1.66 1nr0A1 LYS 272 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1nr0A1 LYS 272 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1nr0A1 VAL 273 H 0.19 0.38 0.33 -0.55 8.24 8.59 1nr0A1 VAL 273 HA -0.56 0.02 0.49 -0.75 4.13 3.32 1nr0A1 VAL 273 HB -0.71 0.02 0.08 -0.04 2.12 1.47 1nr0A1 VAL 273 HG13 -0.14 -0.01 0.03 -0.04 0.97 0.82 1nr0A1 VAL 273 HG23 -0.89 -0.02 -0.09 -0.04 0.95 -0.09 1nr0A1 GLU 274 H -0.35 0.73 0.50 -0.55 8.60 8.94 1nr0A1 GLU 274 HA -0.06 0.16 0.89 -0.75 4.29 4.52 1nr0A1 GLU 274 HB2 0.00 -0.08 -0.06 -0.04 2.09 1.91 1nr0A1 GLU 274 HB3 -0.06 0.01 -0.03 -0.04 1.99 1.86 1nr0A1 GLU 274 HG2 -0.02 0.06 -0.14 -0.04 2.34 2.20 1nr0A1 GLU 274 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 1nr0A1 LYS 275 H -0.29 0.29 0.36 -0.55 8.42 8.24 1nr0A1 LYS 275 HA -0.13 0.22 0.80 -0.75 4.32 4.46 1nr0A1 LYS 275 HB2 -0.14 -0.15 0.04 -0.04 1.87 1.59 1nr0A1 LYS 275 HB3 -0.11 0.08 -0.04 -0.04 1.79 1.68 1nr0A1 LYS 275 HG2 -0.06 -0.12 -0.42 -0.04 1.46 0.82 1nr0A1 LYS 275 HG3 -0.05 0.10 -0.12 -0.04 1.46 1.35 1nr0A1 LYS 275 HD2 -0.06 0.04 -0.07 -0.04 1.69 1.57 1nr0A1 LYS 275 HD3 -0.07 0.15 0.16 -0.04 1.68 1.88 1nr0A1 LYS 275 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.78 1nr0A1 LYS 275 HE3 -0.02 0.20 -0.13 -0.04 2.99 3.00 1nr0A1 THR 276 H -0.13 0.34 0.16 -0.55 8.28 8.10 1nr0A1 THR 276 HA -0.19 0.12 0.94 -0.75 4.39 4.51 1nr0A1 THR 276 HB -0.11 0.03 0.13 -0.04 4.32 4.34 1nr0A1 THR 276 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.97 1nr0A1 ILE 277 H -0.09 0.70 0.22 -0.55 8.25 8.54 1nr0A1 ILE 277 HA -0.06 0.34 1.01 -0.75 4.18 4.71 1nr0A1 ILE 277 HB -0.08 -0.09 0.08 -0.04 1.89 1.75 1nr0A1 ILE 277 HG12 -0.08 0.26 -0.50 -0.04 1.49 1.12 1nr0A1 ILE 277 HG13 -0.11 -0.15 -0.53 -0.04 1.21 0.37 1nr0A1 ILE 277 HG23 -0.07 0.04 -0.33 -0.04 0.93 0.53 1nr0A1 ILE 277 HD13 -0.12 -0.02 -0.29 -0.04 0.88 0.41 1nr0A1 PRO 278 HA -0.02 0.15 0.64 -0.51 4.44 4.71 1nr0A1 PRO 278 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1nr0A1 PRO 278 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1nr0A1 PRO 278 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 1nr0A1 PRO 278 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1nr0A1 PRO 278 HD2 -0.04 0.20 0.28 -0.04 3.68 4.08 1nr0A1 PRO 278 HD3 -0.04 0.10 -0.07 -0.04 3.65 3.60 1nr0A1 VAL 279 H -0.02 0.68 0.41 -0.55 8.24 8.75 1nr0A1 VAL 279 HA -0.03 0.10 0.67 -0.75 4.13 4.12 1nr0A1 VAL 279 HB -0.03 0.15 0.09 -0.04 2.12 2.29 1nr0A1 VAL 279 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.76 1nr0A1 VAL 279 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.72 1nr0A1 GLY 280 H -0.02 0.38 0.21 -0.55 8.43 8.45 1nr0A1 GLY 280 HA2 -0.03 0.09 0.31 -0.51 4.01 3.87 1nr0A1 GLY 280 HA3 -0.04 -0.01 0.40 -0.51 4.01 3.85 1nr0A1 THR 281 H -0.03 0.10 0.15 -0.55 8.28 7.95 1nr0A1 THR 281 HA -0.01 0.31 0.95 -0.75 4.39 4.89 1nr0A1 THR 281 HB 0.00 0.02 0.12 -0.04 4.32 4.42 1nr0A1 THR 281 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 1nr0A1 ARG 282 H -0.03 -0.00 0.01 -0.55 8.46 7.88 1nr0A1 ARG 282 HA 0.01 0.22 0.68 -0.75 4.34 4.49 1nr0A1 ARG 282 HB2 -0.06 -0.03 0.02 -0.04 1.90 1.80 1nr0A1 ARG 282 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1nr0A1 ARG 282 HG2 0.05 0.08 -0.01 -0.04 1.67 1.75 1nr0A1 ARG 282 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.55 1nr0A1 ARG 282 HD2 0.06 0.06 -0.01 -0.04 3.22 3.29 1nr0A1 ARG 282 HD3 -0.27 0.02 -0.01 -0.04 3.22 2.91 1nr0A1 ILE 283 H 0.00 0.19 0.16 -0.55 8.25 8.06 1nr0A1 ILE 283 HA -0.01 0.17 0.39 -0.75 4.18 3.97 1nr0A1 ILE 283 HB 0.00 0.06 0.14 -0.04 1.89 2.05 1nr0A1 ILE 283 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.29 1nr0A1 ILE 283 HG13 -0.00 0.03 0.10 -0.04 1.21 1.30 1nr0A1 ILE 283 HG23 0.00 0.01 0.02 -0.04 0.93 0.92 1nr0A1 ILE 283 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1nr0A1 GLU 284 H -0.04 0.05 -0.28 -0.55 8.60 7.78 1nr0A1 GLU 284 HA -0.10 0.13 0.37 -0.75 4.29 3.93 1nr0A1 GLU 284 HB2 -0.16 0.03 -0.11 -0.04 2.09 1.81 1nr0A1 GLU 284 HB3 -0.22 -0.00 0.03 -0.04 1.99 1.75 1nr0A1 GLU 284 HG2 -0.08 0.08 -0.02 -0.04 2.34 2.28 1nr0A1 GLU 284 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 1nr0A1 ASP 285 H -0.06 0.48 -0.61 -0.55 8.40 7.66 1nr0A1 ASP 285 HA -0.08 0.09 0.55 -0.75 4.63 4.44 1nr0A1 ASP 285 HB2 -0.04 0.22 -0.18 -0.04 2.71 2.67 1nr0A1 ASP 285 HB3 -0.04 -0.00 -0.07 -0.04 2.70 2.55 1nr0A1 GLN 286 H -0.05 0.26 -0.37 -0.55 8.47 7.76 1nr0A1 GLN 286 HA -0.00 0.01 0.50 -0.75 4.36 4.11 1nr0A1 GLN 286 HB2 -0.03 -0.06 0.06 -0.04 2.15 2.08 1nr0A1 GLN 286 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 1nr0A1 GLN 286 HG2 0.02 0.33 0.19 -0.04 2.40 2.91 1nr0A1 GLN 286 HG3 -0.00 0.14 0.16 -0.04 2.39 2.65 1nr0A1 GLN 286 HE21 0.04 -0.06 0.06 -0.04 6.97 6.97 1nr0A1 GLN 286 HE22 0.02 0.02 0.08 -0.04 7.69 7.77 1nr0A1 GLN 287 H 0.02 0.44 0.15 -0.55 8.47 8.54 1nr0A1 GLN 287 HA -0.05 0.29 0.79 -0.75 4.36 4.63 1nr0A1 GLN 287 HB2 -0.01 -0.19 0.14 -0.04 2.15 2.04 1nr0A1 GLN 287 HB3 -0.03 -0.00 -0.06 -0.04 2.02 1.88 1nr0A1 GLN 287 HG2 -0.03 0.02 -0.19 -0.04 2.40 2.16 1nr0A1 GLN 287 HG3 -0.04 -0.00 -0.27 -0.04 2.39 2.04 1nr0A1 GLN 287 HE21 -0.05 -0.12 -0.25 -0.04 6.97 6.51 1nr0A1 GLN 287 HE22 -0.05 0.49 -0.34 -0.04 7.69 7.76 1nr0A1 LEU 288 H -0.09 0.74 0.21 -0.55 8.37 8.69 1nr0A1 LEU 288 HA -0.11 0.09 0.75 -0.75 4.35 4.32 1nr0A1 LEU 288 HB2 -0.19 0.08 -0.08 -0.04 1.64 1.41 1nr0A1 LEU 288 HB3 -0.37 0.18 0.10 -0.04 1.64 1.50 1nr0A1 LEU 288 HG -0.19 0.02 -0.33 -0.04 1.64 1.10 1nr0A1 LEU 288 HD13 -0.24 0.07 -0.05 -0.04 0.93 0.66 1nr0A1 LEU 288 HD23 -0.61 -0.03 -0.32 -0.04 0.89 -0.11 1nr0A1 GLY 289 H -0.04 0.23 0.16 -0.55 8.43 8.23 1nr0A1 GLY 289 HA2 0.03 0.14 0.51 -0.51 4.01 4.18 1nr0A1 GLY 289 HA3 -0.02 0.25 0.42 -0.51 4.01 4.16 1nr0A1 ILE 290 H 0.03 0.36 0.21 -0.55 8.25 8.31 1nr0A1 ILE 290 HA -0.03 0.29 0.78 -0.75 4.18 4.46 1nr0A1 ILE 290 HB -0.01 -0.02 -0.44 -0.04 1.89 1.38 1nr0A1 ILE 290 HG12 -0.02 -0.04 -0.27 -0.04 1.49 1.12 1nr0A1 ILE 290 HG13 -0.09 0.19 -0.13 -0.04 1.21 1.14 1nr0A1 ILE 290 HG23 0.05 -0.02 -0.48 -0.04 0.93 0.44 1nr0A1 ILE 290 HD13 -0.06 -0.02 -0.43 -0.04 0.88 0.32 1nr0A1 ILE 291 H -0.02 0.63 0.28 -0.55 8.25 8.59 1nr0A1 ILE 291 HA 0.14 0.09 0.51 -0.75 4.18 4.16 1nr0A1 ILE 291 HB 0.08 0.07 -0.14 -0.04 1.89 1.85 1nr0A1 ILE 291 HG12 0.14 0.00 -0.19 -0.04 1.49 1.40 1nr0A1 ILE 291 HG13 0.14 0.00 0.14 -0.04 1.21 1.46 1nr0A1 ILE 291 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 1nr0A1 ILE 291 HD13 0.09 0.05 -0.19 -0.04 0.88 0.80 1nr0A1 TRP 292 H 0.31 0.23 0.13 -0.55 7.97 8.09 1nr0A1 TRP 292 HA 0.03 0.15 1.08 -0.75 4.62 5.13 1nr0A1 TRP 292 HB2 0.06 -0.11 -0.18 -0.04 3.23 2.95 1nr0A1 TRP 292 HB3 0.10 0.26 0.01 -0.04 3.23 3.56 1nr0A1 TRP 292 HD1 0.05 0.34 -0.07 -0.04 7.22 7.50 1nr0A1 TRP 292 HE1 0.04 0.02 -0.10 -0.04 10.20 10.11 1nr0A1 TRP 292 HE3 0.05 0.05 -0.36 -0.04 7.59 7.28 1nr0A1 TRP 292 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.36 1nr0A1 TRP 292 HZ3 0.02 -0.03 -0.43 -0.04 7.13 6.65 1nr0A1 TRP 292 HH2 0.02 0.01 -0.13 -0.04 7.19 7.05 1nr0A1 THR 293 H 0.33 0.85 0.41 -0.55 8.28 9.33 1nr0A1 THR 293 HA 0.16 0.25 0.98 -0.75 4.39 5.02 1nr0A1 THR 293 HB 0.10 -0.05 0.26 -0.04 4.32 4.58 1nr0A1 THR 293 HG23 0.11 0.05 -0.12 -0.04 1.22 1.22 1nr0A1 LYS 294 H 0.08 0.22 0.15 -0.55 8.42 8.32 1nr0A1 LYS 294 HA 0.07 0.03 0.46 -0.75 4.32 4.12 1nr0A1 LYS 294 HB2 0.04 0.27 0.07 -0.04 1.87 2.20 1nr0A1 LYS 294 HB3 0.03 -0.03 0.15 -0.04 1.79 1.90 1nr0A1 LYS 294 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 1nr0A1 LYS 294 HG3 0.02 -0.03 0.10 -0.04 1.46 1.50 1nr0A1 LYS 294 HD2 -0.00 0.12 0.10 -0.04 1.69 1.87 1nr0A1 LYS 294 HD3 -0.01 -0.06 0.07 -0.04 1.68 1.64 1nr0A1 LYS 294 HE2 -0.02 -0.06 0.06 -0.04 2.99 2.93 1nr0A1 LYS 294 HE3 -0.02 0.02 0.09 -0.04 2.99 3.04 1nr0A1 GLN 295 H 0.13 -0.04 -0.36 -0.55 8.47 7.65 1nr0A1 GLN 295 HA 0.10 0.23 1.03 -0.75 4.36 4.97 1nr0A1 GLN 295 HB2 0.09 0.22 -0.11 -0.04 2.15 2.31 1nr0A1 GLN 295 HB3 0.08 -0.04 0.02 -0.04 2.02 2.04 1nr0A1 GLN 295 HG2 0.05 0.03 -0.08 -0.04 2.40 2.37 1nr0A1 GLN 295 HG3 0.05 0.08 -0.33 -0.04 2.39 2.16 1nr0A1 GLN 295 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1nr0A1 GLN 295 HE22 0.02 0.09 -0.08 -0.04 7.69 7.69 1nr0A1 ALA 296 H 0.19 0.09 0.04 -0.55 8.40 8.17 1nr0A1 ALA 296 HA 0.12 0.11 0.47 -0.75 4.34 4.28 1nr0A1 ALA 296 HB3 0.19 0.05 -0.08 -0.04 1.41 1.53 1nr0A1 LEU 297 H -0.10 0.29 0.21 -0.55 8.37 8.22 1nr0A1 LEU 297 HA -0.32 0.20 1.02 -0.75 4.35 4.49 1nr0A1 LEU 297 HB2 -1.52 -0.02 0.03 -0.04 1.64 0.09 1nr0A1 LEU 297 HB3 -0.52 0.08 0.22 -0.04 1.64 1.38 1nr0A1 LEU 297 HG -0.46 -0.01 -0.29 -0.04 1.64 0.84 1nr0A1 LEU 297 HD13 -0.60 0.04 -0.19 -0.04 0.93 0.14 1nr0A1 LEU 297 HD23 -1.11 -0.02 -0.16 -0.04 0.89 -0.44 1nr0A1 VAL 298 H -0.17 0.67 0.30 -0.55 8.24 8.49 1nr0A1 VAL 298 HA -0.37 0.35 1.22 -0.75 4.13 4.58 1nr0A1 VAL 298 HB -0.21 -0.01 0.03 -0.04 2.12 1.89 1nr0A1 VAL 298 HG13 -0.39 0.01 -0.25 -0.04 0.97 0.30 1nr0A1 VAL 298 HG23 -0.80 -0.02 -0.25 -0.04 0.95 -0.16 1nr0A1 SER 299 H -0.22 0.65 0.37 -0.55 8.46 8.71 1nr0A1 SER 299 HA -0.10 0.25 0.98 -0.75 4.49 4.87 1nr0A1 SER 299 HB2 -0.13 -0.06 -0.12 -0.04 3.95 3.60 1nr0A1 SER 299 HB3 -0.11 -0.02 -0.00 -0.04 3.93 3.75 1nr0A1 ILE 300 H -0.08 0.52 0.26 -0.55 8.25 8.39 1nr0A1 ILE 300 HA -0.11 0.32 1.03 -0.75 4.18 4.66 1nr0A1 ILE 300 HB -0.10 -0.15 0.04 -0.04 1.89 1.65 1nr0A1 ILE 300 HG12 -0.08 -0.06 -0.29 -0.04 1.49 1.02 1nr0A1 ILE 300 HG13 -0.10 0.03 -0.19 -0.04 1.21 0.92 1nr0A1 ILE 300 HG23 -0.15 0.11 -0.22 -0.04 0.93 0.63 1nr0A1 ILE 300 HD13 -0.15 0.03 -0.27 -0.04 0.88 0.45 1nr0A1 SER 301 H -0.08 0.61 0.16 -0.55 8.46 8.59 1nr0A1 SER 301 HA -0.10 0.28 0.61 -0.75 4.49 4.53 1nr0A1 SER 301 HB2 -0.16 -0.15 0.06 -0.04 3.95 3.66 1nr0A1 SER 301 HB3 -0.18 0.14 0.15 -0.04 3.93 4.00 1nr0A1 ALA 302 H -0.14 0.50 0.17 -0.55 8.40 8.38 1nr0A1 ALA 302 HA -0.16 0.09 0.30 -0.75 4.34 3.81 1nr0A1 ALA 302 HB3 -0.13 -0.03 0.06 -0.04 1.41 1.27 1nr0A1 ASN 303 H -0.32 0.19 -0.30 -0.55 8.53 7.55 1nr0A1 ASN 303 HA -0.28 0.13 0.52 -0.75 4.76 4.38 1nr0A1 ASN 303 HB2 -0.83 0.02 0.07 -0.04 2.88 2.10 1nr0A1 ASN 303 HB3 -0.45 -0.07 0.03 -0.04 2.79 2.26 1nr0A1 ASN 303 HD21 -0.46 0.02 -0.14 -0.04 7.03 6.41 1nr0A1 ASN 303 HD22 -0.51 -0.08 -0.11 -0.04 7.74 7.00 1nr0A1 GLY 304 H -0.23 0.56 -0.60 -0.55 8.43 7.61 1nr0A1 GLY 304 HA2 -0.15 0.12 0.14 -0.51 4.01 3.61 1nr0A1 GLY 304 HA3 -0.11 0.13 0.44 -0.51 4.01 3.96 1nr0A1 PHE 305 H -0.31 -0.10 -0.43 -0.55 8.34 6.95 1nr0A1 PHE 305 HA -0.17 0.22 0.35 -0.75 4.62 4.28 1nr0A1 PHE 305 HB2 -0.14 -0.12 -0.05 -0.04 3.15 2.79 1nr0A1 PHE 305 HB3 -0.28 0.06 -0.13 -0.04 3.06 2.67 1nr0A1 PHE 305 HD2 -0.05 0.05 -0.18 -0.04 7.28 7.06 1nr0A1 PHE 305 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 1nr0A1 PHE 305 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.17 1nr0A1 ILE 306 H -0.07 0.52 0.28 -0.55 8.25 8.42 1nr0A1 ILE 306 HA -0.12 0.17 0.78 -0.75 4.18 4.26 1nr0A1 ILE 306 HB 0.05 -0.09 0.19 -0.04 1.89 2.00 1nr0A1 ILE 306 HG12 -0.15 0.00 -0.11 -0.04 1.49 1.19 1nr0A1 ILE 306 HG13 -0.08 0.09 -0.04 -0.04 1.21 1.15 1nr0A1 ILE 306 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.49 1nr0A1 ILE 306 HD13 0.11 0.00 -0.07 -0.04 0.88 0.88 1nr0A1 ASN 307 H -0.15 0.84 0.34 -0.55 8.53 9.02 1nr0A1 ASN 307 HA -0.05 0.19 0.99 -0.75 4.76 5.14 1nr0A1 ASN 307 HB2 -0.11 -0.04 0.13 -0.04 2.88 2.82 1nr0A1 ASN 307 HB3 -0.07 -0.01 -0.06 -0.04 2.79 2.61 1nr0A1 ASN 307 HD21 -0.03 -0.08 -0.19 -0.04 7.03 6.69 1nr0A1 ASN 307 HD22 -0.07 0.02 -0.29 -0.04 7.74 7.36 1nr0A1 PHE 308 H 0.22 0.66 0.35 -0.55 8.34 9.02 1nr0A1 PHE 308 HA -0.08 0.19 0.91 -0.75 4.62 4.88 1nr0A1 PHE 308 HB2 -0.07 -0.08 0.28 -0.04 3.15 3.24 1nr0A1 PHE 308 HB3 -0.06 0.01 0.07 -0.04 3.06 3.05 1nr0A1 PHE 308 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.17 1nr0A1 PHE 308 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.22 1nr0A1 PHE 308 HZ 0.02 0.06 -0.12 -0.04 7.32 7.24 1nr0A1 VAL 309 H -0.14 0.77 0.40 -0.55 8.24 8.73 1nr0A1 VAL 309 HA -0.08 0.11 0.79 -0.75 4.13 4.20 1nr0A1 VAL 309 HB -0.29 -0.01 0.05 -0.04 2.12 1.83 1nr0A1 VAL 309 HG13 -0.19 -0.02 -0.34 -0.04 0.97 0.38 1nr0A1 VAL 309 HG23 -0.17 0.03 -0.16 -0.04 0.95 0.61 1nr0A1 ASN 310 H -0.06 0.93 0.31 -0.55 8.53 9.15 1nr0A1 ASN 310 HA -0.03 0.20 0.81 -0.75 4.76 4.99 1nr0A1 ASN 310 HB2 -0.02 0.08 -0.01 -0.04 2.88 2.89 1nr0A1 ASN 310 HB3 -0.03 -0.07 0.13 -0.04 2.79 2.78 1nr0A1 ASN 310 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.01 1nr0A1 ASN 310 HD22 -0.01 0.10 -0.03 -0.04 7.74 7.76 1nr0A1 PRO 311 HA -0.09 0.09 0.36 -0.51 4.44 4.29 1nr0A1 PRO 311 HB2 0.17 0.03 -0.07 -0.04 2.28 2.37 1nr0A1 PRO 311 HB3 -0.30 0.03 -0.02 -0.04 2.02 1.69 1nr0A1 PRO 311 HG2 0.13 0.01 -0.01 -0.04 2.03 2.12 1nr0A1 PRO 311 HG3 0.17 0.07 -0.00 -0.04 2.03 2.23 1nr0A1 PRO 311 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1nr0A1 PRO 311 HD3 -0.14 0.38 0.05 -0.04 3.65 3.90 1nr0A1 GLU 312 H 0.02 0.07 -0.27 -0.55 8.60 7.87 1nr0A1 GLU 312 HA 0.04 0.14 0.50 -0.75 4.29 4.22 1nr0A1 GLU 312 HB2 0.02 -0.06 0.05 -0.04 2.09 2.06 1nr0A1 GLU 312 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 1nr0A1 GLU 312 HG2 0.06 -0.05 0.01 -0.04 2.34 2.33 1nr0A1 GLU 312 HG3 0.05 0.04 -0.00 -0.04 2.34 2.38 1nr0A1 LEU 313 H -0.01 -0.01 -0.11 -0.55 8.37 7.70 1nr0A1 LEU 313 HA -0.01 0.14 0.49 -0.75 4.35 4.21 1nr0A1 LEU 313 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1nr0A1 LEU 313 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.61 1nr0A1 LEU 313 HG -0.00 -0.09 -0.01 -0.04 1.64 1.49 1nr0A1 LEU 313 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1nr0A1 LEU 313 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.78 1nr0A1 GLY 314 H -0.04 0.22 -0.31 -0.55 8.43 7.76 1nr0A1 GLY 314 HA2 -0.07 -0.05 0.17 -0.51 4.01 3.56 1nr0A1 GLY 314 HA3 -0.06 0.07 0.39 -0.51 4.01 3.91 1nr0A1 SER 315 H -0.05 0.30 0.11 -0.55 8.46 8.26 1nr0A1 SER 315 HA -0.05 0.21 0.61 -0.75 4.49 4.51 1nr0A1 SER 315 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.94 1nr0A1 SER 315 HB3 -0.03 0.16 -0.31 -0.04 3.93 3.70 1nr0A1 ILE 316 H -0.04 0.25 0.09 -0.55 8.25 8.00 1nr0A1 ILE 316 HA -0.04 0.11 0.89 -0.75 4.18 4.38 1nr0A1 ILE 316 HB -0.03 0.02 0.07 -0.04 1.89 1.90 1nr0A1 ILE 316 HG12 -0.05 -0.00 -0.12 -0.04 1.49 1.28 1nr0A1 ILE 316 HG13 -0.04 0.05 -0.07 -0.04 1.21 1.11 1nr0A1 ILE 316 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1nr0A1 ILE 316 HD13 -0.07 -0.00 -0.26 -0.04 0.88 0.51 1nr0A1 ASP 317 H -0.00 0.54 0.30 -0.55 8.40 8.70 1nr0A1 ASP 317 HA -0.02 0.13 0.81 -0.75 4.63 4.80 1nr0A1 ASP 317 HB2 -0.01 -0.10 -0.02 -0.04 2.71 2.54 1nr0A1 ASP 317 HB3 0.03 0.06 0.05 -0.04 2.70 2.80 1nr0A1 GLN 318 H 0.05 0.31 0.22 -0.55 8.47 8.49 1nr0A1 GLN 318 HA -0.07 0.20 0.81 -0.75 4.36 4.54 1nr0A1 GLN 318 HB2 -0.18 0.02 -0.10 -0.04 2.15 1.85 1nr0A1 GLN 318 HB3 -0.17 -0.07 0.05 -0.04 2.02 1.79 1nr0A1 GLN 318 HG2 -0.16 0.03 -0.40 -0.04 2.40 1.82 1nr0A1 GLN 318 HG3 -0.17 0.00 -0.04 -0.04 2.39 2.14 1nr0A1 GLN 318 HE21 -0.94 0.13 -0.04 -0.04 6.97 6.08 1nr0A1 GLN 318 HE22 -0.92 -0.08 -0.04 -0.04 7.69 6.60 1nr0A1 VAL 319 H -0.14 0.26 0.16 -0.55 8.24 7.97 1nr0A1 VAL 319 HA -0.14 0.33 1.31 -0.75 4.13 4.88 1nr0A1 VAL 319 HB -0.49 -0.03 0.06 -0.04 2.12 1.61 1nr0A1 VAL 319 HG13 -0.79 0.00 -0.27 -0.04 0.97 -0.13 1nr0A1 VAL 319 HG23 -0.10 -0.00 -0.16 -0.04 0.95 0.65 1nr0A1 ARG 320 H -0.15 0.66 0.26 -0.55 8.46 8.67 1nr0A1 ARG 320 HA -0.25 0.07 0.93 -0.75 4.34 4.33 1nr0A1 ARG 320 HB2 0.04 -0.04 0.20 -0.04 1.90 2.06 1nr0A1 ARG 320 HB3 0.01 0.14 0.06 -0.04 1.80 1.97 1nr0A1 ARG 320 HG2 -0.07 -0.02 -0.03 -0.04 1.67 1.51 1nr0A1 ARG 320 HG3 0.08 -0.05 -0.11 -0.04 1.67 1.55 1nr0A1 ARG 320 HD2 0.27 -0.01 -0.04 -0.04 3.22 3.39 1nr0A1 ARG 320 HD3 0.09 0.06 -0.01 -0.04 3.22 3.32 1nr0A1 TYR 321 H -0.28 0.08 0.05 -0.55 8.29 7.60 1nr0A1 TYR 321 HA -0.48 0.16 0.68 -0.75 4.56 4.17 1nr0A1 TYR 321 HB2 -0.62 -0.03 -0.14 -0.04 3.06 2.23 1nr0A1 TYR 321 HB3 -0.63 -0.07 0.06 -0.04 2.98 2.30 1nr0A1 TYR 321 HD2 -1.57 0.08 -0.20 -0.04 7.15 5.43 1nr0A1 TYR 321 HE2 -0.46 0.05 -0.01 -0.04 6.85 6.39 1nr0A1 GLY 322 H -0.10 0.16 0.06 -0.55 8.43 8.01 1nr0A1 GLY 322 HA2 0.04 -0.02 0.14 -0.51 4.01 3.66 1nr0A1 GLY 322 HA3 0.27 0.33 0.77 -0.51 4.01 4.87 1nr0A1 HIS 323 H 0.36 0.38 0.13 -0.55 8.41 8.74 1nr0A1 HIS 323 HA 0.16 0.13 0.85 -0.75 4.63 5.01 1nr0A1 HIS 323 HB2 0.19 0.14 -0.04 -0.04 3.26 3.51 1nr0A1 HIS 323 HB3 0.15 -0.04 0.01 -0.04 3.20 3.28 1nr0A1 HIS 323 HD2 0.48 0.09 -0.21 -0.04 6.97 7.28 1nr0A1 HIS 323 HE1 0.20 0.13 -0.37 -0.04 7.75 7.67 1nr0A1 ASN 324 H 0.18 -0.01 0.17 -0.55 8.53 8.32 1nr0A1 ASN 324 HA 0.10 0.25 0.66 -0.75 4.76 5.02 1nr0A1 ASN 324 HB2 0.03 -0.05 -0.04 -0.04 2.88 2.79 1nr0A1 ASN 324 HB3 0.02 0.15 -0.31 -0.04 2.79 2.60 1nr0A1 ASN 324 HD21 -0.05 -0.04 -0.15 -0.04 7.03 6.75 1nr0A1 ASN 324 HD22 -0.05 0.51 -0.06 -0.04 7.74 8.10 1nr0A1 LYS 325 H 0.19 -0.09 0.13 -0.55 8.42 8.10 1nr0A1 LYS 325 HA 0.07 0.24 0.82 -0.75 4.32 4.69 1nr0A1 LYS 325 HB2 0.14 -0.10 0.02 -0.04 1.87 1.88 1nr0A1 LYS 325 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 1nr0A1 LYS 325 HG2 0.13 -0.05 -0.08 -0.04 1.46 1.41 1nr0A1 LYS 325 HG3 0.11 0.00 -0.03 -0.04 1.46 1.50 1nr0A1 LYS 325 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 1nr0A1 LYS 325 HD3 0.06 0.18 -0.17 -0.04 1.68 1.72 1nr0A1 LYS 325 HE2 0.05 0.03 -0.06 -0.04 2.99 2.96 1nr0A1 LYS 325 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1nr0A1 ALA 326 H 0.02 0.11 0.15 -0.55 8.40 8.13 1nr0A1 ALA 326 HA 0.00 0.15 0.39 -0.75 4.34 4.13 1nr0A1 ALA 326 HB3 -0.03 0.01 0.14 -0.04 1.41 1.50 1nr0A1 ILE 327 H -0.05 0.37 0.21 -0.55 8.25 8.22 1nr0A1 ILE 327 HA -0.19 0.13 0.79 -0.75 4.18 4.16 1nr0A1 ILE 327 HB -0.09 -0.05 -0.00 -0.04 1.89 1.71 1nr0A1 ILE 327 HG12 -0.75 0.00 -0.16 -0.04 1.49 0.53 1nr0A1 ILE 327 HG13 -0.14 -0.00 -0.03 -0.04 1.21 0.99 1nr0A1 ILE 327 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.65 1nr0A1 ILE 327 HD13 0.02 0.03 -0.30 -0.04 0.88 0.58 1nr0A1 THR 328 H -0.07 0.55 0.29 -0.55 8.28 8.50 1nr0A1 THR 328 HA -0.06 0.19 0.89 -0.75 4.39 4.66 1nr0A1 THR 328 HB -0.09 0.06 0.06 -0.04 4.32 4.31 1nr0A1 THR 328 HG23 -0.13 -0.01 -0.24 -0.04 1.22 0.80 1nr0A1 ALA 329 H -0.01 0.25 0.14 -0.55 8.40 8.23 1nr0A1 ALA 329 HA 0.02 0.18 0.58 -0.75 4.34 4.36 1nr0A1 ALA 329 HB3 0.04 0.03 -0.19 -0.04 1.41 1.26 1nr0A1 LEU 330 H 0.06 0.31 0.19 -0.55 8.37 8.38 1nr0A1 LEU 330 HA 0.14 0.36 0.92 -0.75 4.35 5.02 1nr0A1 LEU 330 HB2 0.04 -0.05 -0.12 -0.04 1.64 1.46 1nr0A1 LEU 330 HB3 0.07 -0.01 -0.13 -0.04 1.64 1.52 1nr0A1 LEU 330 HG -0.00 -0.07 -0.44 -0.04 1.64 1.09 1nr0A1 LEU 330 HD13 -0.08 -0.01 -0.44 -0.04 0.93 0.36 1nr0A1 LEU 330 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1nr0A1 SER 331 H 0.22 0.55 0.22 -0.55 8.46 8.90 1nr0A1 SER 331 HA 0.15 0.08 0.61 -0.75 4.49 4.58 1nr0A1 SER 331 HB2 0.13 0.33 -0.25 -0.04 3.95 4.12 1nr0A1 SER 331 HB3 0.17 -0.08 -0.13 -0.04 3.93 3.85 1nr0A1 SER 332 H 0.17 0.18 0.18 -0.55 8.46 8.44 1nr0A1 SER 332 HA 0.28 0.20 1.08 -0.75 4.49 5.30 1nr0A1 SER 332 HB2 0.19 0.04 0.09 -0.04 3.95 4.22 1nr0A1 SER 332 HB3 0.18 -0.04 -0.00 -0.04 3.93 4.03 1nr0A1 SER 333 H 0.26 0.58 0.31 -0.55 8.46 9.06 1nr0A1 SER 333 HA 0.18 0.12 0.46 -0.75 4.49 4.50 1nr0A1 SER 333 HB2 0.18 0.01 0.13 -0.04 3.95 4.23 1nr0A1 SER 333 HB3 0.32 0.12 0.11 -0.04 3.93 4.44 1nr0A1 ALA 334 H 0.11 0.18 0.13 -0.55 8.40 8.27 1nr0A1 ALA 334 HA 0.10 0.15 0.39 -0.75 4.34 4.22 1nr0A1 ALA 334 HB3 0.08 0.02 0.10 -0.04 1.41 1.56 1nr0A1 ASP 335 H 0.10 0.02 -0.17 -0.55 8.40 7.81 1nr0A1 ASP 335 HA 0.08 0.20 0.53 -0.75 4.63 4.68 1nr0A1 ASP 335 HB2 0.07 0.07 0.13 -0.04 2.71 2.94 1nr0A1 ASP 335 HB3 0.07 0.04 0.08 -0.04 2.70 2.85 1nr0A1 GLY 336 H 0.12 0.44 -0.61 -0.55 8.43 7.83 1nr0A1 GLY 336 HA2 0.14 0.08 0.27 -0.51 4.01 4.00 1nr0A1 GLY 336 HA3 0.11 0.13 0.35 -0.51 4.01 4.09 1nr0A1 LYS 337 H 0.11 -0.07 -0.37 -0.55 8.42 7.54 1nr0A1 LYS 337 HA 0.09 0.21 0.82 -0.75 4.32 4.70 1nr0A1 LYS 337 HB2 0.08 -0.06 0.00 -0.04 1.87 1.85 1nr0A1 LYS 337 HB3 0.07 -0.01 0.00 -0.04 1.79 1.81 1nr0A1 LYS 337 HG2 0.05 0.00 -0.01 -0.04 1.46 1.47 1nr0A1 LYS 337 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1nr0A1 LYS 337 HD2 0.08 -0.02 -0.54 -0.04 1.69 1.17 1nr0A1 LYS 337 HD3 0.07 0.03 -0.07 -0.04 1.68 1.67 1nr0A1 LYS 337 HE2 0.06 0.05 -0.01 -0.04 2.99 3.05 1nr0A1 LYS 337 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 1nr0A1 THR 338 H 0.15 -0.03 0.06 -0.55 8.28 7.91 1nr0A1 THR 338 HA 0.11 0.38 1.25 -0.75 4.39 5.38 1nr0A1 THR 338 HB 0.20 -0.12 0.04 -0.04 4.32 4.40 1nr0A1 THR 338 HG23 -0.25 0.04 -0.14 -0.04 1.22 0.84 1nr0A1 LEU 339 H 0.14 0.68 0.36 -0.55 8.37 9.00 1nr0A1 LEU 339 HA 0.27 0.15 1.03 -0.75 4.35 5.04 1nr0A1 LEU 339 HB2 0.29 -0.02 -0.17 -0.04 1.64 1.70 1nr0A1 LEU 339 HB3 0.41 0.00 -0.00 -0.04 1.64 2.01 1nr0A1 LEU 339 HG 0.25 0.07 -0.45 -0.04 1.64 1.47 1nr0A1 LEU 339 HD13 0.14 0.00 -0.20 -0.04 0.93 0.83 1nr0A1 LEU 339 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.61 1nr0A1 PHE 340 H 0.45 0.75 0.33 -0.55 8.34 9.33 1nr0A1 PHE 340 HA 0.27 0.39 1.11 -0.75 4.62 5.64 1nr0A1 PHE 340 HB2 0.15 0.01 0.05 -0.04 3.15 3.32 1nr0A1 PHE 340 HB3 0.15 0.00 -0.08 -0.04 3.06 3.09 1nr0A1 PHE 340 HD2 0.12 0.06 -0.18 -0.04 7.28 7.23 1nr0A1 PHE 340 HE2 0.07 -0.05 -0.18 -0.04 7.38 7.17 1nr0A1 PHE 340 HZ 0.06 0.04 -0.17 -0.04 7.32 7.20 1nr0A1 SER 341 H 0.42 0.54 0.31 -0.55 8.46 9.19 1nr0A1 SER 341 HA 0.25 0.31 0.96 -0.75 4.49 5.25 1nr0A1 SER 341 HB2 0.25 0.03 -0.05 -0.04 3.95 4.15 1nr0A1 SER 341 HB3 0.35 -0.00 -0.18 -0.04 3.93 4.06 1nr0A1 ALA 342 H 0.13 0.53 0.28 -0.55 8.40 8.79 1nr0A1 ALA 342 HA 0.27 0.37 1.07 -0.75 4.34 5.30 1nr0A1 ALA 342 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.38 1nr0A1 ASP 343 H 0.14 0.42 0.23 -0.55 8.40 8.65 1nr0A1 ASP 343 HA -0.06 0.20 1.25 -0.75 4.63 5.26 1nr0A1 ASP 343 HB2 0.05 -0.00 -0.07 -0.04 2.71 2.65 1nr0A1 ASP 343 HB3 -0.02 0.08 -0.22 -0.04 2.70 2.50 1nr0A1 ALA 344 H -0.04 0.55 0.17 -0.55 8.40 8.53 1nr0A1 ALA 344 HA -0.22 0.07 0.44 -0.75 4.34 3.88 1nr0A1 ALA 344 HB3 -0.11 0.01 0.13 -0.04 1.41 1.40 1nr0A1 GLU 345 H -0.05 0.01 -0.48 -0.55 8.60 7.54 1nr0A1 GLU 345 HA -0.11 0.25 0.82 -0.75 4.29 4.49 1nr0A1 GLU 345 HB2 -0.05 -0.06 -0.01 -0.04 2.09 1.92 1nr0A1 GLU 345 HB3 -0.12 0.09 0.12 -0.04 1.99 2.05 1nr0A1 GLU 345 HG2 -0.02 0.11 -0.15 -0.04 2.34 2.23 1nr0A1 GLU 345 HG3 0.02 -0.11 -0.14 -0.04 2.34 2.07 1nr0A1 GLY 346 H -0.12 0.34 -0.31 -0.55 8.43 7.80 1nr0A1 GLY 346 HA2 -0.03 0.05 0.22 -0.51 4.01 3.74 1nr0A1 GLY 346 HA3 -0.09 0.17 0.17 -0.51 4.01 3.75 1nr0A1 HIS 347 H -0.15 -0.08 -0.31 -0.55 8.41 7.33 1nr0A1 HIS 347 HA 0.10 0.16 0.69 -0.75 4.63 4.82 1nr0A1 HIS 347 HB2 0.18 -0.10 -0.01 -0.04 3.26 3.29 1nr0A1 HIS 347 HB3 0.09 0.09 0.01 -0.04 3.20 3.35 1nr0A1 HIS 347 HD2 0.09 -0.11 -0.04 -0.04 6.97 6.87 1nr0A1 HIS 347 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 1nr0A1 ILE 348 H 0.19 0.26 0.27 -0.55 8.25 8.43 1nr0A1 ILE 348 HA 0.29 0.40 1.10 -0.75 4.18 5.21 1nr0A1 ILE 348 HB 0.14 -0.05 0.10 -0.04 1.89 2.04 1nr0A1 ILE 348 HG12 0.19 0.02 -0.14 -0.04 1.49 1.52 1nr0A1 ILE 348 HG13 0.16 0.00 -0.52 -0.04 1.21 0.81 1nr0A1 ILE 348 HG23 0.26 -0.00 -0.21 -0.04 0.93 0.94 1nr0A1 ILE 348 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.83 1nr0A1 ASN 349 H 0.23 0.57 0.35 -0.55 8.53 9.14 1nr0A1 ASN 349 HA -0.20 0.15 1.19 -0.75 4.76 5.15 1nr0A1 ASN 349 HB2 -0.07 -0.02 -0.04 -0.04 2.88 2.72 1nr0A1 ASN 349 HB3 -0.81 0.06 -0.02 -0.04 2.79 1.98 1nr0A1 ASN 349 HD21 -0.55 0.35 -0.23 -0.04 7.03 6.56 1nr0A1 ASN 349 HD22 -1.10 -0.01 -0.30 -0.04 7.74 6.29 1nr0A1 SER 350 H -0.43 0.78 0.42 -0.55 8.46 8.69 1nr0A1 SER 350 HA -0.54 0.24 0.93 -0.75 4.49 4.37 1nr0A1 SER 350 HB2 -0.32 -0.03 -0.04 -0.04 3.95 3.51 1nr0A1 SER 350 HB3 -0.32 -0.02 0.04 -0.04 3.93 3.59 1nr0A1 TRP 351 H 0.00 0.42 0.32 -0.55 7.97 8.17 1nr0A1 TRP 351 HA -0.14 0.36 0.97 -0.75 4.62 5.06 1nr0A1 TRP 351 HB2 0.20 -0.13 -0.06 -0.04 3.23 3.19 1nr0A1 TRP 351 HB3 -0.15 0.07 -0.20 -0.04 3.23 2.91 1nr0A1 TRP 351 HD1 0.09 0.17 -0.33 -0.04 7.22 7.11 1nr0A1 TRP 351 HE1 0.23 -0.05 -0.23 -0.04 10.20 10.11 1nr0A1 TRP 351 HE3 -0.63 0.11 -0.21 -0.04 7.59 6.82 1nr0A1 TRP 351 HZ2 0.21 -0.08 -0.15 -0.04 7.44 7.37 1nr0A1 TRP 351 HZ3 -0.15 0.12 -0.02 -0.04 7.13 7.05 1nr0A1 TRP 351 HH2 0.09 0.20 -0.09 -0.04 7.19 7.35 1nr0A1 ASP 352 H 0.03 0.74 0.17 -0.55 8.40 8.79 1nr0A1 ASP 352 HA 0.07 0.18 0.79 -0.75 4.63 4.91 1nr0A1 ASP 352 HB2 -0.01 0.08 0.11 -0.04 2.71 2.85 1nr0A1 ASP 352 HB3 -0.01 -0.14 0.25 -0.04 2.70 2.76 1nr0A1 ILE 353 H 0.15 0.61 0.22 -0.55 8.25 8.68 1nr0A1 ILE 353 HA 0.34 0.06 0.19 -0.75 4.18 4.01 1nr0A1 ILE 353 HB 0.13 0.08 0.00 -0.04 1.89 2.06 1nr0A1 ILE 353 HG12 0.38 -0.01 -0.20 -0.04 1.49 1.61 1nr0A1 ILE 353 HG13 0.25 -0.02 -0.27 -0.04 1.21 1.14 1nr0A1 ILE 353 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 1nr0A1 ILE 353 HD13 0.21 -0.00 -0.41 -0.04 0.88 0.64 1nr0A1 SER 354 H 0.05 0.09 -0.12 -0.55 8.46 7.94 1nr0A1 SER 354 HA -0.02 0.16 0.47 -0.75 4.49 4.34 1nr0A1 SER 354 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1nr0A1 SER 354 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 1nr0A1 THR 355 H 0.02 0.10 -0.27 -0.55 8.28 7.58 1nr0A1 THR 355 HA -0.01 0.30 1.07 -0.75 4.39 4.99 1nr0A1 THR 355 HB -0.03 0.03 0.05 -0.04 4.32 4.32 1nr0A1 THR 355 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1nr0A1 GLY 356 H -0.04 0.59 0.11 -0.55 8.43 8.54 1nr0A1 GLY 356 HA2 -1.11 0.02 0.23 -0.51 4.01 2.65 1nr0A1 GLY 356 HA3 -0.25 0.19 0.60 -0.51 4.01 4.05 1nr0A1 ILE 357 H -0.08 -0.05 -0.21 -0.55 8.25 7.36 1nr0A1 ILE 357 HA -0.09 0.10 0.47 -0.75 4.18 3.90 1nr0A1 ILE 357 HB -0.06 -0.13 0.12 -0.04 1.89 1.78 1nr0A1 ILE 357 HG12 -0.07 0.07 0.00 -0.04 1.49 1.45 1nr0A1 ILE 357 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.00 1nr0A1 ILE 357 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 1nr0A1 ILE 357 HD13 -0.05 -0.00 0.00 -0.04 0.88 0.79 1nr0A1 SER 358 H -0.16 0.14 0.29 -0.55 8.46 8.19 1nr0A1 SER 358 HA -0.53 0.32 1.07 -0.75 4.49 4.59 1nr0A1 SER 358 HB2 -1.01 -0.08 -0.04 -0.04 3.95 2.78 1nr0A1 SER 358 HB3 -1.17 0.15 -0.03 -0.04 3.93 2.84 1nr0A1 ASN 359 H -0.64 0.55 0.30 -0.55 8.53 8.20 1nr0A1 ASN 359 HA -0.65 0.13 0.72 -0.75 4.76 4.20 1nr0A1 ASN 359 HB2 -0.25 0.07 -0.16 -0.04 2.88 2.50 1nr0A1 ASN 359 HB3 -0.30 -0.09 0.03 -0.04 2.79 2.39 1nr0A1 ASN 359 HD21 -0.13 0.01 -0.12 -0.04 7.03 6.75 1nr0A1 ASN 359 HD22 -0.14 -0.05 -0.13 -0.04 7.74 7.38 1nr0A1 ARG 360 H -1.36 0.19 0.12 -0.55 8.46 6.85 1nr0A1 ARG 360 HA -0.34 0.13 0.89 -0.75 4.34 4.26 1nr0A1 ARG 360 HB2 -0.46 -0.05 0.07 -0.04 1.90 1.41 1nr0A1 ARG 360 HB3 -0.74 -0.02 0.11 -0.04 1.80 1.10 1nr0A1 ARG 360 HG2 0.35 -0.05 -0.07 -0.04 1.67 1.85 1nr0A1 ARG 360 HG3 0.06 0.09 -0.43 -0.04 1.67 1.34 1nr0A1 ARG 360 HD2 0.12 -0.02 0.03 -0.04 3.22 3.30 1nr0A1 ARG 360 HD3 -0.03 0.18 0.17 -0.04 3.22 3.49 1nr0A1 VAL 361 H -0.07 0.63 0.39 -0.55 8.24 8.64 1nr0A1 VAL 361 HA -0.02 -0.00 0.42 -0.75 4.13 3.78 1nr0A1 VAL 361 HB 0.07 -0.02 0.19 -0.04 2.12 2.32 1nr0A1 VAL 361 HG13 0.03 0.06 -0.19 -0.04 0.97 0.82 1nr0A1 VAL 361 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.87 1nr0A1 PHE 362 H 0.08 0.23 0.21 -0.55 8.34 8.31 1nr0A1 PHE 362 HA -0.00 -0.01 0.56 -0.75 4.62 4.41 1nr0A1 PHE 362 HB2 -0.03 0.06 -0.39 -0.04 3.15 2.75 1nr0A1 PHE 362 HB3 -0.05 0.00 0.01 -0.04 3.06 2.99 1nr0A1 PHE 362 HD2 0.01 0.04 -0.13 -0.04 7.28 7.17 1nr0A1 PHE 362 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 1nr0A1 PHE 362 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.24 1nr0A1 PRO 363 HA -1.48 0.02 0.33 -0.51 4.44 2.80 1nr0A1 PRO 363 HB2 -0.31 0.19 -0.11 -0.04 2.28 2.01 1nr0A1 PRO 363 HB3 -0.62 -0.03 0.09 -0.04 2.02 1.41 1nr0A1 PRO 363 HG2 -0.20 0.26 -0.02 -0.04 2.03 2.03 1nr0A1 PRO 363 HG3 -0.27 0.01 0.05 -0.04 2.03 1.79 1nr0A1 PRO 363 HD2 -0.11 0.09 0.43 -0.04 3.68 4.04 1nr0A1 PRO 363 HD3 -0.33 0.05 -0.23 -0.04 3.65 3.10 1nr0A1 ASP 364 H -0.28 0.08 0.09 -0.55 8.40 7.73 1nr0A1 ASP 364 HA 0.02 0.09 0.50 -0.75 4.63 4.49 1nr0A1 ASP 364 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.66 1nr0A1 ASP 364 HB3 0.01 0.24 -0.11 -0.04 2.70 2.80 1nr0A1 VAL 365 H -0.01 0.13 0.17 -0.55 8.24 7.98 1nr0A1 VAL 365 HA -0.18 0.11 0.31 -0.75 4.13 3.61 1nr0A1 VAL 365 HB 0.00 0.00 0.04 -0.04 2.12 2.12 1nr0A1 VAL 365 HG13 -0.35 -0.01 -0.19 -0.04 0.97 0.38 1nr0A1 VAL 365 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 1nr0A1 HIS 366 H 0.02 0.29 0.02 -0.55 8.41 8.20 1nr0A1 HIS 366 HA -0.05 0.19 0.77 -0.75 4.63 4.79 1nr0A1 HIS 366 HB2 -0.04 0.08 -0.01 -0.04 3.26 3.25 1nr0A1 HIS 366 HB3 -0.03 -0.20 -0.01 -0.04 3.20 2.92 1nr0A1 HIS 366 HD2 -0.00 -0.00 -0.23 -0.04 6.97 6.69 1nr0A1 HIS 366 HE1 0.05 0.01 -0.27 -0.04 7.75 7.50 1nr0A1 ALA 367 H 0.06 0.10 0.08 -0.55 8.40 8.10 1nr0A1 ALA 367 HA -0.02 0.23 0.76 -0.75 4.34 4.55 1nr0A1 ALA 367 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 1nr0A1 THR 368 H 0.05 -0.01 -0.16 -0.55 8.28 7.61 1nr0A1 THR 368 HA -0.04 0.27 0.54 -0.75 4.39 4.41 1nr0A1 THR 368 HB 0.06 0.08 -0.24 -0.04 4.32 4.18 1nr0A1 THR 368 HG23 0.12 0.00 -0.19 -0.04 1.22 1.11 1nr0A1 MET 369 H -0.14 0.16 0.12 -0.55 8.47 8.06 1nr0A1 MET 369 HA -0.30 0.04 0.33 -0.75 4.52 3.84 1nr0A1 MET 369 HB2 -0.88 0.10 0.19 -0.04 2.15 1.52 1nr0A1 MET 369 HB3 -1.74 -0.07 0.06 -0.04 2.03 0.24 1nr0A1 MET 369 HG2 -0.65 0.07 -0.42 -0.04 2.63 1.60 1nr0A1 MET 369 HG3 -0.44 -0.08 0.08 -0.04 2.56 2.08 1nr0A1 MET 369 HE3 -0.49 0.01 0.08 -0.04 2.10 1.66 1nr0A1 ILE 370 H -0.25 0.28 0.22 -0.55 8.25 7.95 1nr0A1 ILE 370 HA -0.25 0.22 0.88 -0.75 4.18 4.28 1nr0A1 ILE 370 HB -0.07 0.02 0.11 -0.04 1.89 1.90 1nr0A1 ILE 370 HG12 -0.15 0.01 -0.07 -0.04 1.49 1.23 1nr0A1 ILE 370 HG13 -0.07 0.05 0.01 -0.04 1.21 1.17 1nr0A1 ILE 370 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.71 1nr0A1 ILE 370 HD13 0.12 0.01 -0.13 -0.04 0.88 0.84 1nr0A1 THR 371 H -0.10 0.48 0.15 -0.55 8.28 8.25 1nr0A1 THR 371 HA -0.09 0.20 0.76 -0.75 4.39 4.51 1nr0A1 THR 371 HB 0.06 0.19 0.00 -0.04 4.32 4.54 1nr0A1 THR 371 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 1nr0A1 GLY 372 H -0.02 0.16 -0.06 -0.55 8.43 7.96 1nr0A1 GLY 372 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 1nr0A1 GLY 372 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 1nr0A1 ILE 373 H 0.07 0.36 0.14 -0.55 8.25 8.28 1nr0A1 ILE 373 HA 0.09 0.40 0.77 -0.75 4.18 4.68 1nr0A1 ILE 373 HB 0.09 0.03 -0.09 -0.04 1.89 1.87 1nr0A1 ILE 373 HG12 0.10 -0.10 -0.30 -0.04 1.49 1.15 1nr0A1 ILE 373 HG13 0.12 0.04 -0.44 -0.04 1.21 0.89 1nr0A1 ILE 373 HG23 0.09 -0.03 -0.34 -0.04 0.93 0.61 1nr0A1 ILE 373 HD13 0.21 0.03 -0.46 -0.04 0.88 0.62 1nr0A1 LYS 374 H 0.11 0.50 0.20 -0.55 8.42 8.68 1nr0A1 LYS 374 HA 0.07 0.11 0.73 -0.75 4.32 4.48 1nr0A1 LYS 374 HB2 0.03 -0.08 -0.04 -0.04 1.87 1.73 1nr0A1 LYS 374 HB3 0.02 0.12 0.03 -0.04 1.79 1.92 1nr0A1 LYS 374 HG2 0.06 -0.08 -0.64 -0.04 1.46 0.76 1nr0A1 LYS 374 HG3 0.03 -0.12 -0.16 -0.04 1.46 1.16 1nr0A1 LYS 374 HD2 0.07 -0.05 0.17 -0.04 1.69 1.84 1nr0A1 LYS 374 HD3 0.08 0.16 0.36 -0.04 1.68 2.25 1nr0A1 LYS 374 HE2 0.08 -0.01 0.14 -0.04 2.99 3.16 1nr0A1 LYS 374 HE3 0.08 0.02 0.18 -0.04 2.99 3.24 1nr0A1 THR 375 H 0.06 0.12 0.12 -0.55 8.28 8.03 1nr0A1 THR 375 HA -0.03 0.31 0.80 -0.75 4.39 4.72 1nr0A1 THR 375 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 1nr0A1 THR 375 HG23 -0.08 -0.03 -0.29 -0.04 1.22 0.78 1nr0A1 THR 376 H 0.06 0.33 0.28 -0.55 8.28 8.40 1nr0A1 THR 376 HA 0.04 0.37 0.98 -0.75 4.39 5.03 1nr0A1 THR 376 HB 0.09 0.06 -0.06 -0.04 4.32 4.36 1nr0A1 THR 376 HG23 0.16 0.06 -0.24 -0.04 1.22 1.15 1nr0A1 SER 377 H 0.05 0.74 0.28 -0.55 8.46 8.99 1nr0A1 SER 377 HA 0.06 -0.02 0.42 -0.75 4.49 4.20 1nr0A1 SER 377 HB2 0.05 0.02 0.17 -0.04 3.95 4.14 1nr0A1 SER 377 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02 1nr0A1 LYS 378 H 0.07 -0.02 -0.87 -0.55 8.42 7.04 1nr0A1 LYS 378 HA 0.05 0.25 0.93 -0.75 4.32 4.79 1nr0A1 LYS 378 HB2 0.05 0.03 0.14 -0.04 1.87 2.05 1nr0A1 LYS 378 HB3 0.06 0.01 -0.04 -0.04 1.79 1.78 1nr0A1 LYS 378 HG2 0.10 -0.06 -0.09 -0.04 1.46 1.36 1nr0A1 LYS 378 HG3 0.07 -0.05 -0.19 -0.04 1.46 1.25 1nr0A1 LYS 378 HD2 0.07 0.07 -0.00 -0.04 1.69 1.79 1nr0A1 LYS 378 HD3 0.12 0.02 -0.04 -0.04 1.68 1.74 1nr0A1 LYS 378 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1nr0A1 LYS 378 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1nr0A1 GLY 379 H 0.06 0.57 0.08 -0.55 8.43 8.60 1nr0A1 GLY 379 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 1nr0A1 GLY 379 HA3 0.05 0.15 0.57 -0.51 4.01 4.27 1nr0A1 ASP 380 H 0.07 -0.06 -0.17 -0.55 8.40 7.69 1nr0A1 ASP 380 HA -0.02 0.25 0.70 -0.75 4.63 4.81 1nr0A1 ASP 380 HB2 0.18 -0.08 -0.06 -0.04 2.71 2.71 1nr0A1 ASP 380 HB3 -0.06 0.08 -0.05 -0.04 2.70 2.62 1nr0A1 LEU 381 H -0.08 0.64 0.23 -0.55 8.37 8.61 1nr0A1 LEU 381 HA 0.01 0.28 0.90 -0.75 4.35 4.78 1nr0A1 LEU 381 HB2 -0.35 0.01 -0.19 -0.04 1.64 1.06 1nr0A1 LEU 381 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.47 1nr0A1 LEU 381 HG -0.03 0.12 -0.26 -0.04 1.64 1.44 1nr0A1 LEU 381 HD13 -0.41 0.01 -0.34 -0.04 0.93 0.14 1nr0A1 LEU 381 HD23 -0.06 -0.02 -0.19 -0.04 0.89 0.57 1nr0A1 PHE 382 H 0.36 0.61 0.24 -0.55 8.34 9.00 1nr0A1 PHE 382 HA -0.02 0.20 0.84 -0.75 4.62 4.89 1nr0A1 PHE 382 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 1nr0A1 PHE 382 HB3 -0.01 0.03 -0.09 -0.04 3.06 2.95 1nr0A1 PHE 382 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.06 1nr0A1 PHE 382 HE2 0.15 -0.03 -0.15 -0.04 7.38 7.31 1nr0A1 PHE 382 HZ 0.13 0.11 -0.06 -0.04 7.32 7.46 1nr0A1 THR 383 H 0.08 0.64 0.33 -0.55 8.28 8.78 1nr0A1 THR 383 HA 0.11 0.31 0.87 -0.75 4.39 4.92 1nr0A1 THR 383 HB 0.16 0.02 0.03 -0.04 4.32 4.49 1nr0A1 THR 383 HG23 0.08 0.01 -0.43 -0.04 1.22 0.84 1nr0A1 VAL 384 H 0.02 0.49 0.29 -0.55 8.24 8.48 1nr0A1 VAL 384 HA 0.02 0.34 0.97 -0.75 4.13 4.72 1nr0A1 VAL 384 HB 0.04 0.03 -0.05 -0.04 2.12 2.10 1nr0A1 VAL 384 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 1nr0A1 VAL 384 HG23 0.04 -0.03 -0.32 -0.04 0.95 0.60 1nr0A1 SER 385 H -0.06 0.40 0.30 -0.55 8.46 8.56 1nr0A1 SER 385 HA -0.18 0.14 1.08 -0.75 4.49 4.77 1nr0A1 SER 385 HB2 -1.03 0.05 -0.19 -0.04 3.95 2.74 1nr0A1 SER 385 HB3 -0.74 -0.02 -0.06 -0.04 3.93 3.07 1nr0A1 TRP 386 H 0.07 0.92 0.26 -0.55 7.97 8.68 1nr0A1 TRP 386 HA -0.03 0.11 0.54 -0.75 4.62 4.49 1nr0A1 TRP 386 HB2 -0.03 -0.06 0.14 -0.04 3.23 3.24 1nr0A1 TRP 386 HB3 -0.02 0.01 0.15 -0.04 3.23 3.32 1nr0A1 TRP 386 HD1 -0.03 0.08 -0.13 -0.04 7.22 7.10 1nr0A1 TRP 386 HE1 -0.02 0.09 -0.03 -0.04 10.20 10.20 1nr0A1 TRP 386 HE3 -0.02 -0.04 0.07 -0.04 7.59 7.56 1nr0A1 TRP 386 HZ2 -0.02 0.04 0.01 -0.04 7.44 7.44 1nr0A1 TRP 386 HZ3 -0.01 0.00 0.05 -0.04 7.13 7.13 1nr0A1 TRP 386 HH2 -0.01 0.00 0.03 -0.04 7.19 7.17 1nr0A1 ASP 387 H 0.13 0.06 -0.59 -0.55 8.40 7.45 1nr0A1 ASP 387 HA 0.13 0.19 0.64 -0.75 4.63 4.84 1nr0A1 ASP 387 HB2 0.11 0.06 0.10 -0.04 2.71 2.94 1nr0A1 ASP 387 HB3 0.12 -0.07 -0.01 -0.04 2.70 2.71 1nr0A1 ASP 388 H 0.14 0.13 -0.59 -0.55 8.40 7.53 1nr0A1 ASP 388 HA 0.06 0.06 0.27 -0.75 4.63 4.27 1nr0A1 ASP 388 HB2 0.06 0.13 -0.27 -0.04 2.71 2.58 1nr0A1 ASP 388 HB3 -0.02 0.04 0.13 -0.04 2.70 2.80 1nr0A1 HIS 389 H 0.18 0.10 -0.11 -0.55 8.41 8.04 1nr0A1 HIS 389 HA 0.03 0.37 0.96 -0.75 4.63 5.24 1nr0A1 HIS 389 HB2 0.16 -0.10 -0.16 -0.04 3.26 3.12 1nr0A1 HIS 389 HB3 0.09 -0.02 -0.22 -0.04 3.20 3.01 1nr0A1 HIS 389 HD2 -0.00 -0.15 -0.30 -0.04 6.97 6.48 1nr0A1 HIS 389 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 1nr0A1 LEU 390 H 0.01 0.56 0.23 -0.55 8.37 8.62 1nr0A1 LEU 390 HA 0.06 0.28 1.01 -0.75 4.35 4.95 1nr0A1 LEU 390 HB2 -0.02 -0.05 -0.04 -0.04 1.64 1.48 1nr0A1 LEU 390 HB3 -0.11 -0.01 0.12 -0.04 1.64 1.59 1nr0A1 LEU 390 HG 0.01 0.13 -0.05 -0.04 1.64 1.69 1nr0A1 LEU 390 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 1nr0A1 LEU 390 HD23 -0.35 -0.00 -0.40 -0.04 0.89 0.09 1nr0A1 LYS 391 H 0.09 0.49 0.21 -0.55 8.42 8.66 1nr0A1 LYS 391 HA -0.08 0.40 1.14 -0.75 4.32 5.02 1nr0A1 LYS 391 HB2 -0.04 -0.07 -0.08 -0.04 1.87 1.64 1nr0A1 LYS 391 HB3 -0.11 0.08 -0.08 -0.04 1.79 1.63 1nr0A1 LYS 391 HG2 0.02 -0.07 -0.18 -0.04 1.46 1.19 1nr0A1 LYS 391 HG3 0.14 -0.08 -0.34 -0.04 1.46 1.15 1nr0A1 LYS 391 HD2 -0.57 0.07 -0.12 -0.04 1.69 1.03 1nr0A1 LYS 391 HD3 -0.20 0.05 -0.10 -0.04 1.68 1.38 1nr0A1 LYS 391 HE2 -0.21 -0.08 -0.10 -0.04 2.99 2.56 1nr0A1 LYS 391 HE3 -0.14 -0.12 -0.13 -0.04 2.99 2.57 1nr0A1 VAL 392 H -0.16 0.53 0.13 -0.55 8.24 8.19 1nr0A1 VAL 392 HA -0.42 0.18 0.94 -0.75 4.13 4.07 1nr0A1 VAL 392 HB -0.24 -0.06 0.13 -0.04 2.12 1.91 1nr0A1 VAL 392 HG13 -0.61 -0.01 -0.23 -0.04 0.97 0.07 1nr0A1 VAL 392 HG23 -0.60 0.01 -0.23 -0.04 0.95 0.08 1nr0A1 VAL 393 H -0.16 0.67 0.17 -0.55 8.24 8.37 1nr0A1 VAL 393 HA -0.09 0.19 0.67 -0.75 4.13 4.14 1nr0A1 VAL 393 HB -0.05 0.02 -0.22 -0.04 2.12 1.83 1nr0A1 VAL 393 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.70 1nr0A1 VAL 393 HG23 -0.07 0.09 0.04 -0.04 0.95 0.98 1nr0A1 PRO 394 HA -0.03 0.11 0.54 -0.51 4.44 4.55 1nr0A1 PRO 394 HB2 -0.02 -0.13 0.10 -0.04 2.28 2.19 1nr0A1 PRO 394 HB3 -0.03 0.04 0.11 -0.04 2.02 2.11 1nr0A1 PRO 394 HG2 -0.03 0.12 0.14 -0.04 2.03 2.21 1nr0A1 PRO 394 HG3 -0.05 0.04 0.16 -0.04 2.03 2.14 1nr0A1 PRO 394 HD2 -0.05 0.67 0.25 -0.04 3.68 4.51 1nr0A1 PRO 394 HD3 -0.07 0.24 0.38 -0.04 3.65 4.15 1nr0A1 ALA 395 H 0.00 0.15 0.12 -0.55 8.40 8.13 1nr0A1 ALA 395 HA 0.02 0.05 0.81 -0.75 4.34 4.46 1nr0A1 ALA 395 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 1nr0A1 GLY 396 H 0.00 0.08 -0.00 -0.55 8.43 7.96 1nr0A1 GLY 396 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 1nr0A1 GLY 396 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1nr0A1 GLY 397 H 0.00 -0.02 -0.10 -0.55 8.43 7.76 1nr0A1 GLY 397 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 1nr0A1 GLY 397 HA3 0.00 -0.03 0.32 -0.51 4.01 3.80 1nr0A1 SER 398 H 0.01 -0.18 -0.17 -0.55 8.46 7.57 1nr0A1 SER 398 HA 0.00 0.20 0.65 -0.75 4.49 4.59 1nr0A1 SER 398 HB2 -0.02 0.00 -0.02 -0.04 3.95 3.88 1nr0A1 SER 398 HB3 -0.01 0.13 -0.11 -0.04 3.93 3.90 1nr0A1 GLY 399 H 0.03 -0.10 -0.09 -0.55 8.43 7.72 1nr0A1 GLY 399 HA2 0.05 0.08 0.39 -0.51 4.01 4.02 1nr0A1 GLY 399 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1nr0A1 VAL 400 H 0.06 0.26 0.05 -0.55 8.24 8.06 1nr0A1 VAL 400 HA 0.04 0.27 0.62 -0.75 4.13 4.30 1nr0A1 VAL 400 HB 0.05 0.04 -0.12 -0.04 2.12 2.05 1nr0A1 VAL 400 HG13 0.14 0.03 -0.19 -0.04 0.97 0.92 1nr0A1 VAL 400 HG23 0.18 -0.03 -0.04 -0.04 0.95 1.02 1nr0A1 ASP 401 H 0.00 1.24 0.40 -0.55 8.40 9.49 1nr0A1 ASP 401 HA -0.00 0.05 0.76 -0.75 4.63 4.68 1nr0A1 SER 402 H -0.02 0.38 0.06 -0.55 8.46 8.33 1nr0A1 SER 402 HA -0.06 0.09 0.36 -0.75 4.49 4.13 1nr0A1 SER 403 H -0.03 -0.21 -0.49 -0.55 8.46 7.17 1nr0A1 SER 403 HA -0.06 0.08 0.35 -0.75 4.49 4.11 1nr0A1 LYS 404 H -0.04 0.15 -0.31 -0.55 8.42 7.66 1nr0A1 LYS 404 HA -0.06 0.15 0.44 -0.75 4.32 4.09 1nr0A1 ALA 405 H -0.06 0.31 0.12 -0.55 8.40 8.22 1nr0A1 ALA 405 HA -0.04 0.02 0.46 -0.75 4.34 4.02 1nr0A1 ALA 405 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 1nr0A1 VAL 406 H -0.04 0.12 0.17 -0.55 8.24 7.95 1nr0A1 VAL 406 HA -0.01 0.00 0.41 -0.75 4.13 3.77 1nr0A1 VAL 406 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 1nr0A1 VAL 406 HG13 -0.06 -0.05 0.16 -0.04 0.97 0.98 1nr0A1 VAL 406 HG23 0.03 0.01 -0.25 -0.04 0.95 0.70 1nr0A1 ALA 407 H 0.01 0.18 0.24 -0.55 8.40 8.28 1nr0A1 ALA 407 HA 0.04 0.15 0.82 -0.75 4.34 4.59 1nr0A1 ALA 407 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1nr0A1 ASN 408 H 0.08 0.36 0.15 -0.55 8.53 8.56 1nr0A1 ASN 408 HA 0.00 0.15 1.01 -0.75 4.76 5.17 1nr0A1 ASN 408 HB2 -0.07 -0.05 0.10 -0.04 2.88 2.81 1nr0A1 ASN 408 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 1nr0A1 ASN 408 HD21 0.16 -0.06 -0.13 -0.04 7.03 6.96 1nr0A1 ASN 408 HD22 0.09 0.03 -0.02 -0.04 7.74 7.80 1nr0A1 LYS 409 H -0.14 0.11 0.13 -0.55 8.42 7.97 1nr0A1 LYS 409 HA -0.80 0.21 0.62 -0.75 4.32 3.60 1nr0A1 LYS 409 HB2 -0.23 -0.05 0.11 -0.04 1.87 1.65 1nr0A1 LYS 409 HB3 -0.14 -0.06 0.06 -0.04 1.79 1.61 1nr0A1 LYS 409 HG2 -0.15 0.17 -0.06 -0.04 1.46 1.38 1nr0A1 LYS 409 HG3 -0.29 0.14 0.16 -0.04 1.46 1.43 1nr0A1 LYS 409 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1nr0A1 LYS 409 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.51 1nr0A1 LYS 409 HE2 -0.03 0.08 -0.00 -0.04 2.99 2.99 1nr0A1 LYS 409 HE3 0.01 0.04 -0.00 -0.04 2.99 3.01 1nr0A1 LEU 410 H -0.21 0.73 0.37 -0.55 8.37 8.72 1nr0A1 LEU 410 HA -0.11 0.09 0.76 -0.75 4.35 4.34 1nr0A1 LEU 410 HB2 -0.06 0.05 -0.06 -0.04 1.64 1.53 1nr0A1 LEU 410 HB3 -0.06 -0.10 0.00 -0.04 1.64 1.44 1nr0A1 LEU 410 HG -0.08 0.09 -0.25 -0.04 1.64 1.36 1nr0A1 LEU 410 HD13 0.01 -0.03 -0.25 -0.04 0.93 0.63 1nr0A1 LEU 410 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1nr0A1 SER 411 H -0.23 0.10 0.07 -0.55 8.46 7.85 1nr0A1 SER 411 HA -0.14 0.15 0.42 -0.75 4.49 4.16 1nr0A1 SER 411 HB2 -1.06 -0.06 -0.02 -0.04 3.95 2.77 1nr0A1 SER 411 HB3 -0.42 0.03 0.00 -0.04 3.93 3.50 1nr0A1 SER 412 H -0.09 0.14 -0.16 -0.55 8.46 7.81 1nr0A1 SER 412 HA 0.05 0.23 0.57 -0.75 4.49 4.59 1nr0A1 SER 412 HB2 0.21 -0.01 0.11 -0.04 3.95 4.23 1nr0A1 SER 412 HB3 0.29 0.19 -0.15 -0.04 3.93 4.22 1nr0A1 GLN 413 H 0.03 0.14 0.12 -0.55 8.47 8.21 1nr0A1 GLN 413 HA 0.03 0.14 0.38 -0.75 4.36 4.15 1nr0A1 GLN 413 HB2 -0.14 0.04 0.13 -0.04 2.15 2.14 1nr0A1 GLN 413 HB3 -0.10 -0.07 0.13 -0.04 2.02 1.94 1nr0A1 GLN 413 HG2 0.04 0.13 -0.40 -0.04 2.40 2.13 1nr0A1 GLN 413 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1nr0A1 GLN 413 HE21 -1.42 -0.01 0.04 -0.04 6.97 5.53 1nr0A1 GLN 413 HE22 -0.60 0.05 0.09 -0.04 7.69 7.19 1nr0A1 PRO 414 HA 0.09 0.10 0.51 -0.51 4.44 4.62 1nr0A1 PRO 414 HB2 0.07 0.03 -0.15 -0.04 2.28 2.19 1nr0A1 PRO 414 HB3 0.06 0.01 -0.06 -0.04 2.02 1.98 1nr0A1 PRO 414 HG2 0.12 -0.01 -0.00 -0.04 2.03 2.09 1nr0A1 PRO 414 HG3 0.06 -0.01 0.07 -0.04 2.03 2.12 1nr0A1 PRO 414 HD2 0.11 0.06 0.25 -0.04 3.68 4.06 1nr0A1 PRO 414 HD3 0.05 0.16 0.14 -0.04 3.65 3.97 1nr0A1 LEU 415 H 0.11 0.76 0.37 -0.55 8.37 9.06 1nr0A1 LEU 415 HA 0.19 0.12 0.80 -0.75 4.35 4.70 1nr0A1 LEU 415 HB2 0.12 -0.02 -0.16 -0.04 1.64 1.53 1nr0A1 LEU 415 HB3 0.13 0.12 0.05 -0.04 1.64 1.90 1nr0A1 LEU 415 HG 0.13 -0.03 -0.21 -0.04 1.64 1.49 1nr0A1 LEU 415 HD13 0.16 0.02 -0.04 -0.04 0.93 1.03 1nr0A1 LEU 415 HD23 0.17 0.00 -0.07 -0.04 0.89 0.96 1nr0A1 GLY 416 H 0.09 0.20 0.20 -0.55 8.43 8.37 1nr0A1 GLY 416 HA2 0.07 0.36 0.78 -0.51 4.01 4.71 1nr0A1 GLY 416 HA3 0.08 -0.09 0.34 -0.51 4.01 3.83 1nr0A1 LEU 417 H 0.07 0.35 0.25 -0.55 8.37 8.50 1nr0A1 LEU 417 HA 0.06 0.26 1.00 -0.75 4.35 4.92 1nr0A1 LEU 417 HB2 0.06 0.00 -0.33 -0.04 1.64 1.33 1nr0A1 LEU 417 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 1nr0A1 LEU 417 HG 0.05 0.00 -0.50 -0.04 1.64 1.14 1nr0A1 LEU 417 HD13 0.08 0.03 -0.22 -0.04 0.93 0.78 1nr0A1 LEU 417 HD23 0.11 -0.04 -0.52 -0.04 0.89 0.40 1nr0A1 ALA 418 H 0.05 0.65 0.31 -0.55 8.40 8.86 1nr0A1 ALA 418 HA 0.06 0.17 0.79 -0.75 4.34 4.61 1nr0A1 ALA 418 HB3 0.09 0.02 -0.11 -0.04 1.41 1.37 1nr0A1 VAL 419 H -0.00 0.29 0.20 -0.55 8.24 8.18 1nr0A1 VAL 419 HA -0.14 0.25 1.05 -0.75 4.13 4.54 1nr0A1 VAL 419 HB -0.18 0.03 -0.04 -0.04 2.12 1.88 1nr0A1 VAL 419 HG13 -0.73 0.06 -0.07 -0.04 0.97 0.18 1nr0A1 VAL 419 HG23 -0.24 -0.02 -0.32 -0.04 0.95 0.33 1nr0A1 SER 420 H -0.10 0.61 0.29 -0.55 8.46 8.72 1nr0A1 SER 420 HA -0.01 0.15 0.57 -0.75 4.49 4.44 1nr0A1 SER 420 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 1nr0A1 SER 420 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 1nr0A1 ALA 421 H 0.00 0.21 0.26 -0.55 8.40 8.33 1nr0A1 ALA 421 HA 0.02 0.18 0.47 -0.75 4.34 4.25 1nr0A1 ALA 421 HB3 0.03 0.02 0.21 -0.04 1.41 1.62 1nr0A1 ASP 422 H 0.01 0.12 -0.05 -0.55 8.40 7.92 1nr0A1 ASP 422 HA 0.03 0.05 0.51 -0.75 4.63 4.47 1nr0A1 ASP 422 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 1nr0A1 ASP 422 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 1nr0A1 GLY 423 H -0.03 0.46 -0.61 -0.55 8.43 7.70 1nr0A1 GLY 423 HA2 -0.18 0.13 0.21 -0.51 4.01 3.66 1nr0A1 GLY 423 HA3 0.11 0.08 0.44 -0.51 4.01 4.13 1nr0A1 ASP 424 H 0.02 -0.05 -0.38 -0.55 8.40 7.44 1nr0A1 ASP 424 HA 0.08 0.10 0.38 -0.75 4.63 4.43 1nr0A1 ASP 424 HB2 0.01 -0.08 0.04 -0.04 2.71 2.64 1nr0A1 ASP 424 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1nr0A1 ILE 425 H -0.02 -0.05 -0.13 -0.55 8.25 7.50 1nr0A1 ILE 425 HA 0.05 0.44 1.04 -0.75 4.18 4.96 1nr0A1 ILE 425 HB -0.00 -0.13 0.01 -0.04 1.89 1.73 1nr0A1 ILE 425 HG12 0.04 0.14 -0.14 -0.04 1.49 1.48 1nr0A1 ILE 425 HG13 0.02 -0.21 -0.50 -0.04 1.21 0.48 1nr0A1 ILE 425 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 1nr0A1 ILE 425 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 1nr0A1 ALA 426 H 0.10 0.47 0.29 -0.55 8.40 8.71 1nr0A1 ALA 426 HA -0.07 0.23 1.04 -0.75 4.34 4.78 1nr0A1 ALA 426 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 1nr0A1 VAL 427 H 0.03 0.74 0.31 -0.55 8.24 8.77 1nr0A1 VAL 427 HA 0.05 0.41 1.06 -0.75 4.13 4.91 1nr0A1 VAL 427 HB 0.06 -0.10 -0.06 -0.04 2.12 1.98 1nr0A1 VAL 427 HG13 0.03 0.01 -0.27 -0.04 0.97 0.70 1nr0A1 VAL 427 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.65 1nr0A1 ALA 428 H 0.05 0.65 0.25 -0.55 8.40 8.80 1nr0A1 ALA 428 HA 0.06 0.30 1.06 -0.75 4.34 5.01 1nr0A1 ALA 428 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.37 1nr0A1 ALA 429 H 0.07 0.49 0.07 -0.55 8.40 8.48 1nr0A1 ALA 429 HA 0.05 0.10 0.69 -0.75 4.34 4.43 1nr0A1 ALA 429 HB3 0.09 -0.01 -0.14 -0.04 1.41 1.30 1nr0A1 CYS 430 H 0.03 0.57 0.31 -0.55 8.50 8.87 1nr0A1 CYS 430 HA 0.09 0.27 0.96 -0.75 4.58 5.15 1nr0A1 CYS 430 HB2 0.10 -0.05 -0.03 -0.04 2.97 2.95 1nr0A1 CYS 430 HB3 0.10 -0.08 -0.32 -0.04 2.97 2.63 1nr0A1 TYR 431 H 0.18 0.44 0.12 -0.55 8.29 8.48 1nr0A1 TYR 431 HA -0.02 0.12 0.42 -0.75 4.56 4.32 1nr0A1 TYR 431 HB2 -0.03 0.07 0.18 -0.04 3.06 3.24 1nr0A1 TYR 431 HB3 -0.02 -0.11 0.12 -0.04 2.98 2.93 1nr0A1 TYR 431 HD2 -0.03 0.03 0.01 -0.04 7.15 7.11 1nr0A1 TYR 431 HE2 -0.03 0.01 0.01 -0.04 6.85 6.79 1nr0A1 LYS 432 H 0.12 -0.08 -0.19 -0.55 8.42 7.72 1nr0A1 LYS 432 HA -0.34 0.38 0.95 -0.75 4.32 4.55 1nr0A1 LYS 432 HB2 -0.12 -0.05 -0.06 -0.04 1.87 1.60 1nr0A1 LYS 432 HB3 -0.38 0.06 0.14 -0.04 1.79 1.56 1nr0A1 LYS 432 HG2 0.07 -0.17 -0.38 -0.04 1.46 0.95 1nr0A1 LYS 432 HG3 0.05 0.01 -0.06 -0.04 1.46 1.42 1nr0A1 LYS 432 HD2 -0.37 0.20 -0.04 -0.04 1.69 1.44 1nr0A1 LYS 432 HD3 -0.19 -0.04 -0.08 -0.04 1.68 1.32 1nr0A1 LYS 432 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1nr0A1 LYS 432 HE3 -0.18 -0.02 0.03 -0.04 2.99 2.79 1nr0A1 HIS 433 H 0.04 0.07 -0.15 -0.55 8.41 7.83 1nr0A1 HIS 433 HA -0.13 0.26 0.86 -0.75 4.63 4.86 1nr0A1 HIS 433 HB2 -0.04 -0.10 -0.23 -0.04 3.26 2.84 1nr0A1 HIS 433 HB3 -0.06 0.03 -0.18 -0.04 3.20 2.95 1nr0A1 HIS 433 HD2 -0.05 0.03 -0.29 -0.04 6.97 6.62 1nr0A1 HIS 433 HE1 -0.02 0.11 -0.25 -0.04 7.75 7.54 1nr0A1 ILE 434 H -0.00 0.68 0.24 -0.55 8.25 8.63 1nr0A1 ILE 434 HA -0.02 0.14 0.89 -0.75 4.18 4.45 1nr0A1 ILE 434 HB -0.13 0.02 0.14 -0.04 1.89 1.89 1nr0A1 ILE 434 HG12 -0.06 -0.00 -0.06 -0.04 1.49 1.32 1nr0A1 ILE 434 HG13 -0.14 -0.01 -0.26 -0.04 1.21 0.75 1nr0A1 ILE 434 HG23 -0.10 -0.01 -0.26 -0.04 0.93 0.53 1nr0A1 ILE 434 HD13 -0.34 -0.00 -0.13 -0.04 0.88 0.36 1nr0A1 ALA 435 H 0.02 0.59 0.22 -0.55 8.40 8.69 1nr0A1 ALA 435 HA 0.01 0.24 0.99 -0.75 4.34 4.82 1nr0A1 ALA 435 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.36 1nr0A1 ILE 436 H 0.02 0.87 0.39 -0.55 8.25 8.98 1nr0A1 ILE 436 HA 0.06 0.22 1.05 -0.75 4.18 4.76 1nr0A1 ILE 436 HB 0.00 0.01 0.14 -0.04 1.89 2.00 1nr0A1 ILE 436 HG12 -0.00 -0.02 -0.21 -0.04 1.49 1.22 1nr0A1 ILE 436 HG13 -0.01 -0.02 -0.35 -0.04 1.21 0.78 1nr0A1 ILE 436 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 1nr0A1 ILE 436 HD13 -0.03 0.04 -0.34 -0.04 0.88 0.51 1nr0A1 TYR 437 H 0.15 0.68 0.31 -0.55 8.29 8.87 1nr0A1 TYR 437 HA -0.00 0.32 1.04 -0.75 4.56 5.17 1nr0A1 TYR 437 HB2 0.07 -0.01 -0.20 -0.04 3.06 2.88 1nr0A1 TYR 437 HB3 0.12 -0.09 0.13 -0.04 2.98 3.10 1nr0A1 TYR 437 HD2 0.19 0.02 -0.17 -0.04 7.15 7.15 1nr0A1 TYR 437 HE2 0.04 0.05 -0.17 -0.04 6.85 6.73 1nr0A1 SER 438 H -0.29 0.48 0.05 -0.55 8.46 8.15 1nr0A1 SER 438 HA -0.02 0.36 0.99 -0.75 4.49 5.06 1nr0A1 HIS 439 H -0.05 0.25 0.06 -0.55 8.41 8.12 1nr0A1 HIS 439 HA -0.13 0.02 0.33 -0.75 4.63 4.09 1nr0A1 HIS 439 HB2 -0.06 -0.00 0.18 -0.04 3.26 3.34 1nr0A1 HIS 439 HB3 -0.04 0.01 0.07 -0.04 3.20 3.19 1nr0A1 HIS 439 HD2 -0.05 -0.04 0.09 -0.04 6.97 6.93 1nr0A1 HIS 439 HE1 -0.04 -0.03 -0.07 -0.04 7.75 7.57 1nr0A1 GLY 440 H -0.63 0.10 -0.20 -0.55 8.43 7.15 1nr0A1 GLY 440 HA2 -0.10 -0.01 0.29 -0.51 4.01 3.69 1nr0A1 GLY 440 HA3 -0.10 0.19 0.71 -0.51 4.01 4.30 1nr0A1 LYS 441 H -0.34 0.37 -0.40 -0.55 8.42 7.49 1nr0A1 LYS 441 HA -0.09 0.05 0.50 -0.75 4.32 4.04 1nr0A1 LEU 442 H 0.01 0.21 0.19 -0.55 8.37 8.24 1nr0A1 LEU 442 HA 0.18 0.21 0.79 -0.75 4.35 4.77 1nr0A1 LEU 442 HB2 0.22 0.01 0.03 -0.04 1.64 1.85 1nr0A1 LEU 442 HB3 0.06 -0.02 0.21 -0.04 1.64 1.84 1nr0A1 LEU 442 HG 0.02 -0.05 -0.31 -0.04 1.64 1.26 1nr0A1 LEU 442 HD13 0.10 0.02 -0.15 -0.04 0.93 0.85 1nr0A1 LEU 442 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 1nr0A1 THR 443 H 0.02 0.68 0.22 -0.55 8.28 8.64 1nr0A1 THR 443 HA -0.02 0.12 0.89 -0.75 4.39 4.64 1nr0A1 THR 443 HB -0.02 -0.03 0.17 -0.04 4.32 4.41 1nr0A1 THR 443 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 1nr0A1 GLU 444 H -0.01 0.21 0.18 -0.55 8.60 8.42 1nr0A1 GLU 444 HA -0.00 0.23 1.10 -0.75 4.29 4.86 1nr0A1 GLU 444 HB2 -0.06 0.02 0.08 -0.04 2.09 2.09 1nr0A1 GLU 444 HB3 -0.07 -0.05 -0.09 -0.04 1.99 1.74 1nr0A1 GLU 444 HG2 -0.05 0.00 -0.20 -0.04 2.34 2.05 1nr0A1 GLU 444 HG3 -0.05 0.07 -0.26 -0.04 2.34 2.07 1nr0A1 VAL 445 H 0.01 0.61 0.27 -0.55 8.24 8.58 1nr0A1 VAL 445 HA 0.00 0.21 0.92 -0.75 4.13 4.51 1nr0A1 VAL 445 HB -0.08 -0.07 0.19 -0.04 2.12 2.13 1nr0A1 VAL 445 HG13 -0.06 0.04 -0.07 -0.04 0.97 0.83 1nr0A1 VAL 445 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 1nr0A1 PRO 446 HA -0.27 0.17 0.73 -0.51 4.44 4.56 1nr0A1 PRO 446 HB2 -0.15 0.08 0.04 -0.04 2.28 2.20 1nr0A1 PRO 446 HB3 -0.11 -0.00 0.11 -0.04 2.02 1.98 1nr0A1 PRO 446 HG2 -0.04 -0.00 0.10 -0.04 2.03 2.04 1nr0A1 PRO 446 HG3 -0.02 0.02 0.08 -0.04 2.03 2.08 1nr0A1 PRO 446 HD2 -0.00 0.07 0.28 -0.04 3.68 3.99 1nr0A1 PRO 446 HD3 0.05 0.16 0.13 -0.04 3.65 3.95 1nr0A1 ILE 447 H -0.35 0.60 0.26 -0.55 8.25 8.21 1nr0A1 ILE 447 HA -0.19 0.13 0.82 -0.75 4.18 4.19 1nr0A1 ILE 447 HB -1.00 -0.19 -0.02 -0.04 1.89 0.65 1nr0A1 ILE 447 HG12 -0.36 -0.05 -0.51 -0.04 1.49 0.52 1nr0A1 ILE 447 HG13 -0.54 0.26 -0.22 -0.04 1.21 0.67 1nr0A1 ILE 447 HG23 -0.23 0.01 -0.20 -0.04 0.93 0.46 1nr0A1 ILE 447 HD13 -0.64 -0.02 -0.28 -0.04 0.88 -0.09 1nr0A1 SER 448 H -0.14 0.06 0.11 -0.55 8.46 7.95 1nr0A1 SER 448 HA -0.13 0.19 0.66 -0.75 4.49 4.46 1nr0A1 SER 448 HB2 -0.01 0.02 0.07 -0.04 3.95 3.98 1nr0A1 SER 448 HB3 -0.02 0.01 0.04 -0.04 3.93 3.91 1nr0A1 TYR 449 H -0.46 -0.06 -0.07 -0.55 8.29 7.16 1nr0A1 TYR 449 HA -0.10 0.20 0.72 -0.75 4.56 4.62 1nr0A1 TYR 449 HB2 -0.04 -0.09 0.08 -0.04 3.06 2.97 1nr0A1 TYR 449 HB3 -0.04 0.02 -0.02 -0.04 2.98 2.90 1nr0A1 TYR 449 HD2 -0.14 0.02 -0.25 -0.04 7.15 6.74 1nr0A1 TYR 449 HE2 -0.22 0.03 -0.17 -0.04 6.85 6.44 1nr0A1 ASN 450 H 0.04 0.06 0.14 -0.55 8.53 8.22 1nr0A1 ASN 450 HA -0.37 0.57 0.97 -0.75 4.76 5.17 1nr0A1 ASN 450 HB2 -0.06 -0.16 0.19 -0.04 2.88 2.80 1nr0A1 ASN 450 HB3 -0.27 0.09 0.12 -0.04 2.79 2.69 1nr0A1 ASN 450 HD21 -0.80 -0.08 -0.05 -0.04 7.03 6.06 1nr0A1 ASN 450 HD22 -1.03 0.65 0.15 -0.04 7.74 7.47 1nr0A1 SER 451 H -0.10 0.38 0.07 -0.55 8.46 8.26 1nr0A1 SER 451 HA 0.25 0.05 0.66 -0.75 4.49 4.71 1nr0A1 SER 451 HB2 0.15 -0.02 0.09 -0.04 3.95 4.12 1nr0A1 SER 451 HB3 0.05 -0.04 -0.04 -0.04 3.93 3.87 1nr0A1 SER 452 H 0.12 0.32 0.26 -0.55 8.46 8.62 1nr0A1 SER 452 HA 0.11 0.17 0.76 -0.75 4.49 4.78 1nr0A1 SER 452 HB2 0.07 0.07 0.02 -0.04 3.95 4.06 1nr0A1 SER 452 HB3 0.09 -0.07 -0.27 -0.04 3.93 3.64 1nr0A1 CYS 453 H 0.10 0.15 0.25 -0.55 8.50 8.45 1nr0A1 CYS 453 HA 0.08 0.15 0.49 -0.75 4.58 4.55 1nr0A1 CYS 453 HB2 0.06 -0.05 0.10 -0.04 2.97 3.03 1nr0A1 CYS 453 HB3 0.06 0.43 -0.21 -0.04 2.97 3.21 1nr0A1 VAL 454 H 0.09 0.35 0.21 -0.55 8.24 8.33 1nr0A1 VAL 454 HA 0.11 0.34 0.88 -0.75 4.13 4.71 1nr0A1 VAL 454 HB 0.10 0.02 -0.31 -0.04 2.12 1.89 1nr0A1 VAL 454 HG13 0.08 -0.01 -0.41 -0.04 0.97 0.59 1nr0A1 VAL 454 HG23 0.12 0.00 -0.26 -0.04 0.95 0.77 1nr0A1 ALA 455 H 0.18 0.54 0.29 -0.55 8.40 8.86 1nr0A1 ALA 455 HA 0.19 0.19 0.75 -0.75 4.34 4.72 1nr0A1 ALA 455 HB3 0.20 0.02 -0.17 -0.04 1.41 1.42 1nr0A1 LEU 456 H 0.23 0.26 0.15 -0.55 8.37 8.47 1nr0A1 LEU 456 HA 0.18 0.29 0.98 -0.75 4.35 5.04 1nr0A1 LEU 456 HB2 0.09 -0.02 -0.18 -0.04 1.64 1.49 1nr0A1 LEU 456 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.63 1nr0A1 LEU 456 HG 0.01 0.15 -0.17 -0.04 1.64 1.58 1nr0A1 LEU 456 HD13 0.04 0.08 -0.12 -0.04 0.93 0.89 1nr0A1 LEU 456 HD23 0.01 -0.02 -0.24 -0.04 0.89 0.60 1nr0A1 SER 457 H -0.21 0.55 0.19 -0.55 8.46 8.44 1nr0A1 SER 457 HA -0.42 0.08 0.45 -0.75 4.49 3.84 1nr0A1 SER 457 HB2 -0.36 0.02 0.11 -0.04 3.95 3.68 1nr0A1 SER 457 HB3 -1.15 0.10 0.09 -0.04 3.93 2.92 1nr0A1 ASN 458 H -0.09 0.20 0.20 -0.55 8.53 8.30 1nr0A1 ASN 458 HA -0.01 0.08 0.47 -0.75 4.76 4.54 1nr0A1 ASN 458 HB2 -0.02 0.02 0.29 -0.04 2.88 3.12 1nr0A1 ASN 458 HB3 -0.04 0.01 0.16 -0.04 2.79 2.88 1nr0A1 ASN 458 HD21 -0.01 -0.05 0.07 -0.04 7.03 7.00 1nr0A1 ASN 458 HD22 -0.03 0.04 0.04 -0.04 7.74 7.75 1nr0A1 ASP 459 H -0.08 0.03 -0.20 -0.55 8.40 7.61 1nr0A1 ASP 459 HA -0.04 0.20 0.63 -0.75 4.63 4.66 1nr0A1 ASP 459 HB2 -0.06 0.07 0.16 -0.04 2.71 2.84 1nr0A1 ASP 459 HB3 -0.05 0.05 0.06 -0.04 2.70 2.72 1nr0A1 LYS 460 H -0.07 0.53 -0.59 -0.55 8.42 7.74 1nr0A1 LYS 460 HA -0.04 0.09 0.23 -0.75 4.32 3.84 1nr0A1 LYS 460 HB2 -0.04 0.23 -0.02 -0.04 1.87 2.00 1nr0A1 LYS 460 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.83 1nr0A1 LYS 460 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1nr0A1 LYS 460 HG3 -0.03 0.07 -0.29 -0.04 1.46 1.17 1nr0A1 LYS 460 HD2 -0.02 0.07 -0.07 -0.04 1.69 1.63 1nr0A1 LYS 460 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 1nr0A1 LYS 460 HE2 -0.01 -0.16 0.03 -0.04 2.99 2.80 1nr0A1 LYS 460 HE3 -0.01 0.07 0.02 -0.04 2.99 3.02 1nr0A1 GLN 461 H -0.14 -0.09 -0.50 -0.55 8.47 7.20 1nr0A1 GLN 461 HA -0.18 0.27 0.70 -0.75 4.36 4.40 1nr0A1 GLN 461 HB2 -0.40 -0.10 0.01 -0.04 2.15 1.62 1nr0A1 GLN 461 HB3 -0.59 0.01 0.02 -0.04 2.02 1.41 1nr0A1 GLN 461 HG2 -0.14 0.01 -0.06 -0.04 2.40 2.17 1nr0A1 GLN 461 HG3 -0.20 -0.01 -0.01 -0.04 2.39 2.14 1nr0A1 GLN 461 HE21 -0.09 0.02 0.01 -0.04 6.97 6.87 1nr0A1 GLN 461 HE22 -0.14 -0.04 0.01 -0.04 7.69 7.47 1nr0A1 PHE 462 H -0.08 -0.07 -0.01 -0.55 8.34 7.63 1nr0A1 PHE 462 HA 0.07 0.49 1.17 -0.75 4.62 5.60 1nr0A1 PHE 462 HB2 -0.40 -0.17 0.01 -0.04 3.15 2.55 1nr0A1 PHE 462 HB3 0.24 0.04 -0.13 -0.04 3.06 3.17 1nr0A1 PHE 462 HD2 0.01 0.00 -0.14 -0.04 7.28 7.12 1nr0A1 PHE 462 HE2 0.11 0.02 -0.12 -0.04 7.38 7.35 1nr0A1 PHE 462 HZ 0.08 0.05 -0.09 -0.04 7.32 7.32 1nr0A1 VAL 463 H 0.36 0.66 0.24 -0.55 8.24 8.95 1nr0A1 VAL 463 HA 0.26 0.24 0.92 -0.75 4.13 4.79 1nr0A1 VAL 463 HB 0.21 -0.05 0.00 -0.04 2.12 2.24 1nr0A1 VAL 463 HG13 0.13 -0.00 -0.27 -0.04 0.97 0.79 1nr0A1 VAL 463 HG23 0.08 0.00 -0.32 -0.04 0.95 0.68 1nr0A1 ALA 464 H 0.39 0.67 0.22 -0.55 8.40 9.14 1nr0A1 ALA 464 HA 0.15 0.24 0.92 -0.75 4.34 4.90 1nr0A1 ALA 464 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.24 1nr0A1 VAL 465 H 0.21 0.83 0.22 -0.55 8.24 8.94 1nr0A1 VAL 465 HA 0.15 0.27 1.11 -0.75 4.13 4.91 1nr0A1 VAL 465 HB 0.44 -0.04 0.14 -0.04 2.12 2.61 1nr0A1 VAL 465 HG13 0.24 0.03 -0.09 -0.04 0.97 1.12 1nr0A1 VAL 465 HG23 0.20 0.00 -0.21 -0.04 0.95 0.91 1nr0A1 GLY 466 H 0.09 0.38 0.07 -0.55 8.43 8.41 1nr0A1 GLY 466 HA2 -0.02 0.11 0.66 -0.51 4.01 4.25 1nr0A1 GLY 466 HA3 0.01 0.02 0.19 -0.51 4.01 3.71 1nr0A1 GLY 467 H -0.03 0.37 0.33 -0.55 8.43 8.55 1nr0A1 GLY 467 HA2 0.19 0.26 1.10 -0.51 4.01 5.06 1nr0A1 GLY 467 HA3 0.06 -0.01 0.34 -0.51 4.01 3.90 1nr0A1 GLN 468 H 0.14 0.90 0.33 -0.55 8.47 9.30 1nr0A1 GLN 468 HA 0.05 0.06 0.61 -0.75 4.36 4.33 1nr0A1 GLN 468 HB2 0.07 0.00 0.16 -0.04 2.15 2.34 1nr0A1 GLN 468 HB3 0.07 -0.01 0.19 -0.04 2.02 2.22 1nr0A1 GLN 468 HG2 0.08 -0.01 -0.05 -0.04 2.40 2.39 1nr0A1 GLN 468 HG3 0.10 0.10 -0.23 -0.04 2.39 2.32 1nr0A1 GLN 468 HE21 0.32 -0.08 -0.00 -0.04 6.97 7.16 1nr0A1 GLN 468 HE22 0.16 0.47 -0.11 -0.04 7.69 8.16 1nr0A1 ASP 469 H 0.05 -0.03 -0.57 -0.55 8.40 7.30 1nr0A1 ASP 469 HA 0.02 0.23 0.65 -0.75 4.63 4.78 1nr0A1 ASP 469 HB2 0.02 0.08 0.10 -0.04 2.71 2.86 1nr0A1 ASP 469 HB3 0.08 -0.02 0.03 -0.04 2.70 2.76 1nr0A1 SER 470 H -0.00 0.18 -0.40 -0.55 8.46 7.69 1nr0A1 SER 470 HA -0.02 0.06 0.12 -0.75 4.49 3.90 1nr0A1 SER 470 HB2 -0.01 0.24 -0.16 -0.04 3.95 3.98 1nr0A1 SER 470 HB3 0.02 0.13 -0.05 -0.04 3.93 3.99 1nr0A1 LYS 471 H -0.11 -0.05 -0.22 -0.55 8.42 7.50 1nr0A1 LYS 471 HA -0.18 0.43 1.10 -0.75 4.32 4.92 1nr0A1 LYS 471 HB2 -0.44 -0.14 -0.13 -0.04 1.87 1.12 1nr0A1 LYS 471 HB3 -0.64 0.00 -0.18 -0.04 1.79 0.94 1nr0A1 LYS 471 HG2 -0.18 0.05 -0.21 -0.04 1.46 1.08 1nr0A1 LYS 471 HG3 -0.13 0.15 -0.44 -0.04 1.46 1.00 1nr0A1 LYS 471 HD2 -0.12 -0.07 -0.13 -0.04 1.69 1.32 1nr0A1 LYS 471 HD3 -0.28 -0.04 -0.16 -0.04 1.68 1.16 1nr0A1 LYS 471 HE2 -0.06 -0.04 -0.08 -0.04 2.99 2.77 1nr0A1 LYS 471 HE3 -0.10 0.00 -0.12 -0.04 2.99 2.73 1nr0A1 VAL 472 H -0.28 0.69 0.25 -0.55 8.24 8.35 1nr0A1 VAL 472 HA -0.16 0.15 0.85 -0.75 4.13 4.20 1nr0A1 VAL 472 HB -0.29 -0.03 0.09 -0.04 2.12 1.85 1nr0A1 VAL 472 HG13 -0.18 -0.01 -0.37 -0.04 0.97 0.36 1nr0A1 VAL 472 HG23 -0.21 0.01 -0.18 -0.04 0.95 0.53 1nr0A1 HIS 473 H 0.01 0.79 0.20 -0.55 8.41 8.86 1nr0A1 HIS 473 HA -0.31 0.17 0.89 -0.75 4.63 4.62 1nr0A1 HIS 473 HB2 0.09 0.01 0.16 -0.04 3.26 3.48 1nr0A1 HIS 473 HB3 -0.41 0.00 -0.03 -0.04 3.20 2.72 1nr0A1 HIS 473 HD2 -0.54 0.18 -0.11 -0.04 6.97 6.45 1nr0A1 HIS 473 HE1 -0.34 0.03 -0.11 -0.04 7.75 7.29 1nr0A1 VAL 474 H -0.35 0.80 0.35 -0.55 8.24 8.48 1nr0A1 VAL 474 HA -0.03 0.19 0.97 -0.75 4.13 4.50 1nr0A1 VAL 474 HB -0.53 -0.01 0.11 -0.04 2.12 1.64 1nr0A1 VAL 474 HG13 -0.38 -0.01 -0.21 -0.04 0.97 0.33 1nr0A1 VAL 474 HG23 -0.69 0.01 -0.22 -0.04 0.95 0.01 1nr0A1 TYR 475 H 0.35 0.78 0.36 -0.55 8.29 9.23 1nr0A1 TYR 475 HA 0.10 0.17 1.08 -0.75 4.56 5.16 1nr0A1 TYR 475 HB2 0.10 -0.01 -0.08 -0.04 3.06 3.03 1nr0A1 TYR 475 HB3 0.07 -0.06 -0.15 -0.04 2.98 2.81 1nr0A1 TYR 475 HD2 0.08 0.06 -0.29 -0.04 7.15 6.96 1nr0A1 TYR 475 HE2 0.11 0.02 -0.11 -0.04 6.85 6.83 1nr0A1 LYS 476 H 0.19 0.62 0.35 -0.55 8.42 9.03 1nr0A1 LYS 476 HA -0.03 0.26 0.83 -0.75 4.32 4.63 1nr0A1 LYS 476 HB2 0.07 0.02 0.19 -0.04 1.87 2.11 1nr0A1 LYS 476 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 1nr0A1 LYS 476 HG2 0.14 -0.05 -0.05 -0.04 1.46 1.46 1nr0A1 LYS 476 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.43 1nr0A1 LYS 476 HD2 -0.22 0.01 0.01 -0.04 1.69 1.45 1nr0A1 LYS 476 HD3 -0.62 0.14 0.02 -0.04 1.68 1.17 1nr0A1 LYS 476 HE2 -0.52 -0.04 -0.05 -0.04 2.99 2.33 1nr0A1 LYS 476 HE3 -0.14 -0.02 -0.07 -0.04 2.99 2.72 1nr0A1 LEU 477 H -0.06 0.68 0.20 -0.55 8.37 8.65 1nr0A1 LEU 477 HA 0.03 0.22 0.98 -0.75 4.35 4.83 1nr0A1 LEU 477 HB2 0.04 -0.11 -0.25 -0.04 1.64 1.28 1nr0A1 LEU 477 HB3 -0.02 0.16 0.04 -0.04 1.64 1.78 1nr0A1 LEU 477 HG -0.00 -0.01 -0.39 -0.04 1.64 1.20 1nr0A1 LEU 477 HD13 0.00 0.05 -0.31 -0.04 0.93 0.63 1nr0A1 LEU 477 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 1nr0A1 SER 478 H 0.01 0.58 0.12 -0.55 8.46 8.63 1nr0A1 SER 478 HA -0.02 0.14 0.87 -0.75 4.49 4.73 1nr0A1 SER 478 HB2 0.00 0.00 0.09 -0.04 3.95 4.01 1nr0A1 SER 478 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1nr0A1 GLY 479 H -0.01 0.22 0.01 -0.55 8.43 8.10 1nr0A1 GLY 479 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1nr0A1 GLY 479 HA3 0.00 0.01 0.43 -0.51 4.01 3.95 1nr0A1 ALA 480 H -0.00 0.17 0.19 -0.55 8.40 8.21 1nr0A1 ALA 480 HA -0.02 0.16 0.70 -0.75 4.34 4.43 1nr0A1 ALA 480 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 1nr0A1 SER 481 H -0.00 0.41 -0.30 -0.55 8.46 8.02 1nr0A1 SER 481 HA -0.01 0.17 0.87 -0.75 4.49 4.76 1nr0A1 SER 481 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.78 1nr0A1 SER 481 HB3 0.00 0.10 0.07 -0.04 3.93 4.07 1nr0A1 VAL 482 H -0.01 0.23 0.14 -0.55 8.24 8.05 1nr0A1 VAL 482 HA 0.05 0.35 0.99 -0.75 4.13 4.77 1nr0A1 VAL 482 HB -0.07 -0.05 -0.14 -0.04 2.12 1.82 1nr0A1 VAL 482 HG13 -0.09 0.00 -0.34 -0.04 0.97 0.49 1nr0A1 VAL 482 HG23 -0.24 -0.00 -0.08 -0.04 0.95 0.59 1nr0A1 SER 483 H 0.19 0.47 0.23 -0.55 8.46 8.80 1nr0A1 SER 483 HA 0.16 0.14 0.82 -0.75 4.49 4.86 1nr0A1 SER 483 HB2 0.07 0.03 -0.09 -0.04 3.95 3.92 1nr0A1 SER 483 HB3 0.08 -0.03 0.12 -0.04 3.93 4.06 1nr0A1 GLU 484 H 0.16 0.16 0.08 -0.55 8.60 8.45 1nr0A1 GLU 484 HA -0.30 0.12 0.54 -0.75 4.29 3.90 1nr0A1 GLU 484 HB2 -0.21 -0.02 0.03 -0.04 2.09 1.84 1nr0A1 GLU 484 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1nr0A1 GLU 484 HG2 -0.18 -0.03 -0.29 -0.04 2.34 1.80 1nr0A1 GLU 484 HG3 -0.52 0.11 -0.05 -0.04 2.34 1.84 1nr0A1 VAL 485 H -0.07 0.56 0.47 -0.55 8.24 8.65 1nr0A1 VAL 485 HA 0.01 0.20 0.95 -0.75 4.13 4.54 1nr0A1 VAL 485 HB 0.13 -0.01 0.08 -0.04 2.12 2.28 1nr0A1 VAL 485 HG13 0.11 0.03 -0.07 -0.04 0.97 1.00 1nr0A1 VAL 485 HG23 0.23 0.00 -0.18 -0.04 0.95 0.96 1nr0A1 LYS 486 H -0.19 0.31 0.18 -0.55 8.42 8.16 1nr0A1 LYS 486 HA -0.11 0.12 0.52 -0.75 4.32 4.10 1nr0A1 LYS 486 HB2 -0.04 0.14 -0.24 -0.04 1.87 1.70 1nr0A1 LYS 486 HB3 -0.46 -0.13 -0.08 -0.04 1.79 1.08 1nr0A1 LYS 486 HG2 -0.25 -0.02 -0.20 -0.04 1.46 0.95 1nr0A1 LYS 486 HG3 -0.24 -0.03 -0.32 -0.04 1.46 0.83 1nr0A1 LYS 486 HD2 -0.04 -0.05 0.08 -0.04 1.69 1.64 1nr0A1 LYS 486 HD3 0.09 0.06 -0.03 -0.04 1.68 1.76 1nr0A1 LYS 486 HE2 -0.02 0.11 -0.04 -0.04 2.99 2.99 1nr0A1 LYS 486 HE3 -0.09 -0.03 -0.06 -0.04 2.99 2.77 1nr0A1 THR 487 H -0.17 0.29 0.09 -0.55 8.28 7.94 1nr0A1 THR 487 HA -0.37 0.21 0.96 -0.75 4.39 4.43 1nr0A1 THR 487 HB -0.17 0.02 0.09 -0.04 4.32 4.22 1nr0A1 THR 487 HG23 -0.42 0.00 -0.17 -0.04 1.22 0.59 1nr0A1 ILE 488 H -0.35 0.65 0.23 -0.55 8.25 8.23 1nr0A1 ILE 488 HA -0.21 0.17 0.85 -0.75 4.18 4.24 1nr0A1 ILE 488 HB -0.32 -0.13 0.10 -0.04 1.89 1.49 1nr0A1 ILE 488 HG12 -0.39 0.13 -0.13 -0.04 1.49 1.07 1nr0A1 ILE 488 HG13 -0.43 -0.06 -0.21 -0.04 1.21 0.47 1nr0A1 ILE 488 HG23 -0.45 0.03 -0.16 -0.04 0.93 0.30 1nr0A1 ILE 488 HD13 -0.87 -0.01 -0.13 -0.04 0.88 -0.18 1nr0A1 VAL 489 H -0.09 0.18 0.16 -0.55 8.24 7.95 1nr0A1 VAL 489 HA -0.05 0.22 0.98 -0.75 4.13 4.52 1nr0A1 VAL 489 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 1nr0A1 VAL 489 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1nr0A1 VAL 489 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.74 1nr0A1 HIS 490 H 0.09 0.75 0.36 -0.55 8.41 9.07 1nr0A1 HIS 490 HA -0.01 0.16 0.79 -0.75 4.63 4.81 1nr0A1 HIS 490 HB2 -0.03 0.13 -0.02 -0.04 3.26 3.30 1nr0A1 HIS 490 HB3 -0.01 -0.16 0.02 -0.04 3.20 3.01 1nr0A1 HIS 490 HD2 -0.03 -0.04 -0.57 -0.04 6.97 6.29 1nr0A1 HIS 490 HE1 0.03 0.13 -0.25 -0.04 7.75 7.62 1nr0A1 PRO 491 HA 0.01 0.14 0.48 -0.51 4.44 4.55 1nr0A1 PRO 491 HB2 0.01 -0.04 -0.05 -0.04 2.28 2.16 1nr0A1 PRO 491 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1nr0A1 PRO 491 HG2 -0.03 0.04 0.00 -0.04 2.03 1.99 1nr0A1 PRO 491 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.02 1nr0A1 PRO 491 HD2 0.05 0.01 0.11 -0.04 3.68 3.81 1nr0A1 PRO 491 HD3 -0.13 0.18 0.18 -0.04 3.65 3.83 1nr0A1 ALA 492 H 0.09 0.17 -0.21 -0.55 8.40 7.91 1nr0A1 ALA 492 HA 0.02 0.21 0.52 -0.75 4.34 4.34 1nr0A1 ALA 492 HB3 0.03 -0.04 -0.08 -0.04 1.41 1.28 1nr0A1 GLU 493 H 0.02 0.16 0.11 -0.55 8.60 8.34 1nr0A1 GLU 493 HA 0.00 -0.05 0.45 -0.75 4.29 3.94 1nr0A1 GLU 493 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 1nr0A1 GLU 493 HB3 0.03 0.15 0.05 -0.04 1.99 2.18 1nr0A1 GLU 493 HG2 0.03 0.16 0.10 -0.04 2.34 2.59 1nr0A1 GLU 493 HG3 0.02 -0.07 0.11 -0.04 2.34 2.35 1nr0A1 ILE 494 H -0.04 0.37 0.28 -0.55 8.25 8.32 1nr0A1 ILE 494 HA -0.12 0.16 0.61 -0.75 4.18 4.08 1nr0A1 ILE 494 HB -0.04 -0.11 -0.01 -0.04 1.89 1.68 1nr0A1 ILE 494 HG12 -0.12 -0.00 0.07 -0.04 1.49 1.40 1nr0A1 ILE 494 HG13 -0.19 -0.00 -0.22 -0.04 1.21 0.75 1nr0A1 ILE 494 HG23 -0.13 -0.00 -0.08 -0.04 0.93 0.67 1nr0A1 ILE 494 HD13 -0.48 0.04 -0.29 -0.04 0.88 0.11 1nr0A1 THR 495 H -0.03 0.56 0.28 -0.55 8.28 8.54 1nr0A1 THR 495 HA 0.02 0.23 0.93 -0.75 4.39 4.81 1nr0A1 THR 495 HB 0.00 0.12 0.04 -0.04 4.32 4.44 1nr0A1 THR 495 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 1nr0A1 SER 496 H -0.02 0.17 0.19 -0.55 8.46 8.26 1nr0A1 SER 496 HA 0.03 0.15 0.46 -0.75 4.49 4.37 1nr0A1 SER 496 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1nr0A1 SER 496 HB3 0.01 0.36 -0.25 -0.04 3.93 4.02 1nr0A1 VAL 497 H 0.05 0.35 0.19 -0.55 8.24 8.28 1nr0A1 VAL 497 HA 0.03 0.34 0.88 -0.75 4.13 4.62 1nr0A1 VAL 497 HB -0.03 -0.03 -0.10 -0.04 2.12 1.91 1nr0A1 VAL 497 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 1nr0A1 VAL 497 HG23 0.06 0.03 -0.35 -0.04 0.95 0.64 1nr0A1 ALA 498 H 0.09 0.48 0.24 -0.55 8.40 8.67 1nr0A1 ALA 498 HA 0.22 0.07 0.63 -0.75 4.34 4.51 1nr0A1 ALA 498 HB3 0.33 0.06 -0.15 -0.04 1.41 1.60 1nr0A1 PHE 499 H 0.39 0.20 0.16 -0.55 8.34 8.54 1nr0A1 PHE 499 HA 0.11 0.28 0.98 -0.75 4.62 5.23 1nr0A1 PHE 499 HB2 0.09 0.02 0.03 -0.04 3.15 3.25 1nr0A1 PHE 499 HB3 -0.01 0.06 0.04 -0.04 3.06 3.11 1nr0A1 PHE 499 HD2 0.09 0.05 -0.29 -0.04 7.28 7.09 1nr0A1 PHE 499 HE2 0.13 0.06 -0.25 -0.04 7.38 7.27 1nr0A1 PHE 499 HZ 0.09 0.03 -0.25 -0.04 7.32 7.14 1nr0A1 SER 500 H -0.45 0.50 0.26 -0.55 8.46 8.21 1nr0A1 SER 500 HA -0.79 0.13 0.55 -0.75 4.49 3.63 1nr0A1 SER 500 HB2 -0.62 0.00 0.16 -0.04 3.95 3.46 1nr0A1 SER 500 HB3 -2.02 0.13 0.08 -0.04 3.93 2.08 1nr0A1 ASN 501 H -0.10 0.22 0.20 -0.55 8.53 8.31 1nr0A1 ASN 501 HA -0.01 0.09 0.45 -0.75 4.76 4.52 1nr0A1 ASN 501 HB2 -0.02 0.04 0.16 -0.04 2.88 3.01 1nr0A1 ASN 501 HB3 -0.00 0.03 0.12 -0.04 2.79 2.91 1nr0A1 ASN 501 HD21 0.08 0.06 0.06 -0.04 7.03 7.19 1nr0A1 ASN 501 HD22 0.04 0.04 0.12 -0.04 7.74 7.90 1nr0A1 ASN 502 H -0.16 0.04 -0.21 -0.55 8.53 7.65 1nr0A1 ASN 502 HA -0.08 0.24 0.70 -0.75 4.76 4.87 1nr0A1 ASN 502 HB2 -0.11 0.07 0.17 -0.04 2.88 2.97 1nr0A1 ASN 502 HB3 -0.09 0.06 0.07 -0.04 2.79 2.79 1nr0A1 ASN 502 HD21 -0.21 0.08 0.03 -0.04 7.03 6.89 1nr0A1 ASN 502 HD22 -0.12 0.07 0.02 -0.04 7.74 7.67 1nr0A1 GLY 503 H -0.13 0.50 -0.44 -0.55 8.43 7.81 1nr0A1 GLY 503 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 1nr0A1 GLY 503 HA3 -0.08 0.09 0.40 -0.51 4.01 3.91 1nr0A1 ALA 504 H -0.32 -0.02 -0.46 -0.55 8.40 7.06 1nr0A1 ALA 504 HA -0.35 0.09 0.49 -0.75 4.34 3.82 1nr0A1 ALA 504 HB3 -0.79 0.02 0.06 -0.04 1.41 0.66 1nr0A1 PHE 505 H -0.38 -0.03 0.01 -0.55 8.34 7.38 1nr0A1 PHE 505 HA -0.03 0.36 1.22 -0.75 4.62 5.42 1nr0A1 PHE 505 HB2 -0.68 -0.11 -0.05 -0.04 3.15 2.27 1nr0A1 PHE 505 HB3 0.18 0.08 -0.01 -0.04 3.06 3.26 1nr0A1 PHE 505 HD2 -0.23 0.06 -0.10 -0.04 7.28 6.97 1nr0A1 PHE 505 HE2 0.03 0.09 -0.00 -0.04 7.38 7.45 1nr0A1 PHE 505 HZ 0.04 0.04 -0.04 -0.04 7.32 7.32 1nr0A1 LEU 506 H 0.33 0.59 0.32 -0.55 8.37 9.07 1nr0A1 LEU 506 HA -0.05 0.17 0.87 -0.75 4.35 4.59 1nr0A1 LEU 506 HB2 -0.08 -0.03 -0.08 -0.04 1.64 1.40 1nr0A1 LEU 506 HB3 0.31 0.02 0.02 -0.04 1.64 1.95 1nr0A1 LEU 506 HG 0.05 0.05 -0.43 -0.04 1.64 1.27 1nr0A1 LEU 506 HD13 -0.83 0.01 -0.17 -0.04 0.93 -0.10 1nr0A1 LEU 506 HD23 -0.20 -0.00 -0.20 -0.04 0.89 0.44 1nr0A1 VAL 507 H 0.30 0.64 0.28 -0.55 8.24 8.90 1nr0A1 VAL 507 HA 0.16 0.32 1.10 -0.75 4.13 4.96 1nr0A1 VAL 507 HB 0.30 -0.06 -0.20 -0.04 2.12 2.12 1nr0A1 VAL 507 HG13 0.02 0.03 -0.19 -0.04 0.97 0.80 1nr0A1 VAL 507 HG23 -0.11 0.01 -0.35 -0.04 0.95 0.46 1nr0A1 ALA 508 H 0.11 0.63 0.25 -0.55 8.40 8.84 1nr0A1 ALA 508 HA 0.02 0.28 0.97 -0.75 4.34 4.85 1nr0A1 ALA 508 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.34 1nr0A1 THR 509 H -0.02 0.52 0.32 -0.55 8.28 8.55 1nr0A1 THR 509 HA 0.05 0.36 1.09 -0.75 4.39 5.13 1nr0A1 THR 509 HB 0.02 0.06 0.06 -0.04 4.32 4.42 1nr0A1 THR 509 HG23 -0.02 -0.00 -0.25 -0.04 1.22 0.91 1nr0A1 ASP 510 H 0.06 0.44 0.27 -0.55 8.40 8.62 1nr0A1 ASP 510 HA -0.01 0.18 0.92 -0.75 4.63 4.97 1nr0A1 ASP 510 HB2 0.05 0.06 -0.20 -0.04 2.71 2.58 1nr0A1 ASP 510 HB3 0.03 0.07 -0.32 -0.04 2.70 2.44 1nr0A1 GLN 511 H 0.02 0.59 0.11 -0.55 8.47 8.65 1nr0A1 GLN 511 HA 0.01 0.05 0.47 -0.75 4.36 4.13 1nr0A1 GLN 511 HB2 0.02 -0.03 0.15 -0.04 2.15 2.24 1nr0A1 GLN 511 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1nr0A1 GLN 511 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 1nr0A1 GLN 511 HG3 0.02 0.08 -0.02 -0.04 2.39 2.43 1nr0A1 GLN 511 HE21 0.03 0.02 0.02 -0.04 6.97 6.99 1nr0A1 GLN 511 HE22 0.02 0.02 0.00 -0.04 7.69 7.70 1nr0A1 SER 512 H 0.04 0.03 -0.51 -0.55 8.46 7.48 1nr0A1 SER 512 HA 0.02 0.21 0.56 -0.75 4.49 4.53 1nr0A1 SER 512 HB2 0.02 0.09 0.04 -0.04 3.95 4.05 1nr0A1 SER 512 HB3 0.03 -0.04 -0.12 -0.04 3.93 3.77 1nr0A1 ARG 513 H 0.04 0.26 -0.52 -0.55 8.46 7.69 1nr0A1 ARG 513 HA 0.07 -0.03 0.16 -0.75 4.34 3.78 1nr0A1 ARG 513 HB2 0.07 0.25 0.09 -0.04 1.90 2.27 1nr0A1 ARG 513 HB3 0.13 -0.01 -0.07 -0.04 1.80 1.81 1nr0A1 ARG 513 HG2 0.04 -0.12 -0.74 -0.04 1.67 0.81 1nr0A1 ARG 513 HG3 0.04 -0.05 -0.86 -0.04 1.67 0.76 1nr0A1 ARG 513 HD2 0.05 0.26 -0.26 -0.04 3.22 3.24 1nr0A1 ARG 513 HD3 0.04 -0.13 -1.02 -0.04 3.22 2.08 1nr0A1 LYS 514 H 0.06 -0.08 -0.26 -0.55 8.42 7.59 1nr0A1 LYS 514 HA 0.07 0.34 0.81 -0.75 4.32 4.79 1nr0A1 LYS 514 HB2 0.03 0.05 -0.16 -0.04 1.87 1.74 1nr0A1 LYS 514 HB3 0.05 -0.11 -0.08 -0.04 1.79 1.61 1nr0A1 LYS 514 HG2 -0.06 0.02 -0.27 -0.04 1.46 1.11 1nr0A1 LYS 514 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 1nr0A1 LYS 514 HD2 -0.03 0.02 -0.11 -0.04 1.69 1.53 1nr0A1 LYS 514 HD3 -0.09 -0.03 -0.09 -0.04 1.68 1.42 1nr0A1 LYS 514 HE2 -0.14 0.05 -0.07 -0.04 2.99 2.79 1nr0A1 LYS 514 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.76 1nr0A1 VAL 515 H -0.01 0.50 0.24 -0.55 8.24 8.42 1nr0A1 VAL 515 HA -0.05 0.13 0.86 -0.75 4.13 4.31 1nr0A1 VAL 515 HB -0.58 0.03 0.17 -0.04 2.12 1.69 1nr0A1 VAL 515 HG13 -0.47 -0.02 -0.22 -0.04 0.97 0.22 1nr0A1 VAL 515 HG23 -0.12 0.01 -0.15 -0.04 0.95 0.64 1nr0A1 ILE 516 H -0.02 0.68 0.23 -0.55 8.25 8.58 1nr0A1 ILE 516 HA -0.39 0.28 1.15 -0.75 4.18 4.46 1nr0A1 ILE 516 HB -0.13 -0.05 0.07 -0.04 1.89 1.74 1nr0A1 ILE 516 HG12 -0.24 0.11 -0.28 -0.04 1.49 1.04 1nr0A1 ILE 516 HG13 -0.09 -0.10 -0.45 -0.04 1.21 0.53 1nr0A1 ILE 516 HG23 -0.69 0.03 -0.09 -0.04 0.93 0.14 1nr0A1 ILE 516 HD13 -0.55 -0.00 -0.09 -0.04 0.88 0.19 1nr0A1 PRO 517 HA -0.13 0.23 0.94 -0.51 4.44 4.97 1nr0A1 PRO 517 HB2 -0.22 0.02 -0.07 -0.04 2.28 1.98 1nr0A1 PRO 517 HB3 -0.05 -0.02 -0.05 -0.04 2.02 1.86 1nr0A1 PRO 517 HG2 -0.80 -0.08 0.09 -0.04 2.03 1.20 1nr0A1 PRO 517 HG3 -0.60 0.06 -0.02 -0.04 2.03 1.42 1nr0A1 PRO 517 HD2 -0.96 0.16 0.28 -0.04 3.68 3.12 1nr0A1 PRO 517 HD3 -0.46 0.17 -0.01 -0.04 3.65 3.31 1nr0A1 TYR 518 H 0.15 0.61 0.39 -0.55 8.29 8.89 1nr0A1 TYR 518 HA -0.02 0.20 0.90 -0.75 4.56 4.89 1nr0A1 TYR 518 HB2 0.18 -0.14 -0.05 -0.04 3.06 3.01 1nr0A1 TYR 518 HB3 0.13 0.09 -0.30 -0.04 2.98 2.86 1nr0A1 TYR 518 HD2 0.02 0.04 -0.35 -0.04 7.15 6.82 1nr0A1 TYR 518 HE2 0.02 -0.04 -0.12 -0.04 6.85 6.68 1nr0A1 SER 519 H 0.13 0.79 0.02 -0.55 8.46 8.87 1nr0A1 SER 519 HA 0.22 0.18 0.75 -0.75 4.49 4.89 1nr0A1 SER 519 HB2 0.13 0.08 0.05 -0.04 3.95 4.17 1nr0A1 SER 519 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 1nr0A1 VAL 520 H -0.11 0.63 0.30 -0.55 8.24 8.51 1nr0A1 VAL 520 HA -1.11 0.01 0.31 -0.75 4.13 2.59 1nr0A1 VAL 520 HB -0.22 0.15 0.14 -0.04 2.12 2.16 1nr0A1 VAL 520 HG13 -0.44 -0.02 -0.15 -0.04 0.97 0.32 1nr0A1 VAL 520 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.66 1nr0A1 ALA 521 H -0.19 0.18 -0.03 -0.55 8.40 7.81 1nr0A1 ALA 521 HA -0.12 0.09 0.41 -0.75 4.34 3.97 1nr0A1 ALA 521 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 1nr0A1 ASN 522 H -0.13 0.14 -0.64 -0.55 8.53 7.35 1nr0A1 ASN 522 HA -0.05 0.22 0.84 -0.75 4.76 5.02 1nr0A1 ASN 522 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.76 1nr0A1 ASN 522 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 1nr0A1 ASN 522 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1nr0A1 ASN 522 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1nr0A1 ASN 523 H -0.12 0.30 -0.40 -0.55 8.53 7.77 1nr0A1 ASN 523 HA 0.01 0.04 0.26 -0.75 4.76 4.32 1nr0A1 ASN 523 HB2 0.02 -0.02 -0.06 -0.04 2.88 2.78 1nr0A1 ASN 523 HB3 0.02 0.09 -0.12 -0.04 2.79 2.75 1nr0A1 ASN 523 HD21 0.03 -0.01 0.05 -0.04 7.03 7.05 1nr0A1 ASN 523 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1nr0A1 PHE 524 H -0.39 0.24 -0.30 -0.55 8.34 7.33 1nr0A1 PHE 524 HA 0.03 -0.02 -0.07 -0.75 4.62 3.80 1nr0A1 PHE 524 HB2 -0.14 0.19 -0.25 -0.04 3.15 2.91 1nr0A1 PHE 524 HB3 -0.24 -0.07 0.02 -0.04 3.06 2.73 1nr0A1 PHE 524 HD2 -0.09 0.02 -0.30 -0.04 7.28 6.86 1nr0A1 PHE 524 HE2 -0.14 -0.03 -0.16 -0.04 7.38 7.01 1nr0A1 PHE 524 HZ -1.32 -0.05 -0.14 -0.04 7.32 5.77 1nr0A1 GLU 525 H 0.04 0.32 -0.23 -0.55 8.60 8.19 1nr0A1 GLU 525 HA 0.09 0.08 0.52 -0.75 4.29 4.23 1nr0A1 GLU 525 HB2 0.03 -0.05 0.07 -0.04 2.09 2.09 1nr0A1 GLU 525 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1nr0A1 GLU 525 HG2 0.02 0.40 0.06 -0.04 2.34 2.78 1nr0A1 GLU 525 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 1nr0A1 LEU 526 H 0.05 0.09 0.15 -0.55 8.37 8.11 1nr0A1 LEU 526 HA -0.16 0.14 0.50 -0.75 4.35 4.07 1nr0A1 LEU 526 HB2 -0.09 -0.07 0.08 -0.04 1.64 1.52 1nr0A1 LEU 526 HB3 -0.25 0.23 0.08 -0.04 1.64 1.66 1nr0A1 LEU 526 HG 0.02 -0.04 0.12 -0.04 1.64 1.69 1nr0A1 LEU 526 HD13 -0.09 0.00 0.03 -0.04 0.93 0.83 1nr0A1 LEU 526 HD23 -0.23 0.03 0.05 -0.04 0.89 0.70 1nr0A1 ALA 527 H -0.37 0.66 0.36 -0.55 8.40 8.50 1nr0A1 ALA 527 HA -0.03 0.05 0.50 -0.75 4.34 4.10 1nr0A1 ALA 527 HB3 -0.22 -0.03 -0.16 -0.04 1.41 0.96 1nr0A1 HIS 528 H -0.55 0.31 0.07 -0.55 8.41 7.70 1nr0A1 HIS 528 HA -0.15 0.13 0.41 -0.75 4.63 4.26 1nr0A1 HIS 528 HB2 -0.22 -0.10 0.15 -0.04 3.26 3.05 1nr0A1 HIS 528 HB3 -0.24 0.17 -0.07 -0.04 3.20 3.02 1nr0A1 HIS 528 HD2 -0.59 0.01 -0.13 -0.04 6.97 6.22 1nr0A1 HIS 528 HE1 -2.03 0.09 -0.05 -0.04 7.75 5.71 1nr0A1 THR 529 H -0.00 0.14 0.09 -0.55 8.28 7.95 1nr0A1 THR 529 HA -0.15 0.28 0.98 -0.75 4.39 4.75 1nr0A1 THR 529 HB -0.05 0.02 0.16 -0.04 4.32 4.41 1nr0A1 THR 529 HG23 -0.06 0.00 -0.12 -0.04 1.22 1.00 1nr0A1 ASN 530 H 0.25 0.00 -0.16 -0.55 8.53 8.08 1nr0A1 ASN 530 HA 0.01 0.10 0.55 -0.75 4.76 4.66 1nr0A1 ASN 530 HB2 -0.38 -0.02 -0.05 -0.04 2.88 2.39 1nr0A1 ASN 530 HB3 0.08 0.13 -0.05 -0.04 2.79 2.90 1nr0A1 ASN 530 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.87 1nr0A1 ASN 530 HD22 0.07 0.06 -0.01 -0.04 7.74 7.82 1nr0A1 SER 531 H 0.08 0.15 0.11 -0.55 8.46 8.26 1nr0A1 SER 531 HA 0.01 0.13 0.64 -0.75 4.49 4.53 1nr0A1 SER 531 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 1nr0A1 SER 531 HB3 0.03 0.00 0.21 -0.04 3.93 4.14 1nr0A1 TRP 532 H 0.16 0.31 0.11 -0.55 7.97 8.00 1nr0A1 TRP 532 HA 0.44 0.16 0.66 -0.75 4.62 5.12 1nr0A1 TRP 532 HB2 -0.30 0.31 0.31 -0.04 3.23 3.51 1nr0A1 TRP 532 HB3 -1.01 -0.12 0.21 -0.04 3.23 2.27 1nr0A1 TRP 532 HD1 0.32 0.06 -0.35 -0.04 7.22 7.20 1nr0A1 TRP 532 HE1 0.00 0.38 0.05 -0.04 10.20 10.59 1nr0A1 TRP 532 HE3 -0.72 0.02 -0.13 -0.04 7.59 6.71 1nr0A1 TRP 532 HZ2 -0.08 0.12 -0.18 -0.04 7.44 7.26 1nr0A1 TRP 532 HZ3 -0.30 -0.06 -0.19 -0.04 7.13 6.53 1nr0A1 TRP 532 HH2 0.01 -0.06 -0.35 -0.04 7.19 6.74 1nr0A1 THR 533 H 0.19 0.50 -0.29 -0.55 8.28 8.12 1nr0A1 THR 533 HA 0.16 0.29 0.79 -0.75 4.39 4.87 1nr0A1 THR 533 HB -0.01 0.08 0.08 -0.04 4.32 4.43 1nr0A1 THR 533 HG23 0.03 -0.03 -0.25 -0.04 1.22 0.93 1nr0A1 PHE 534 H 0.61 0.08 -0.11 -0.55 8.34 8.36 1nr0A1 PHE 534 HA -0.01 0.24 0.85 -0.75 4.62 4.94 1nr0A1 PHE 534 HB2 -0.18 -0.05 -0.04 -0.04 3.15 2.83 1nr0A1 PHE 534 HB3 -0.26 -0.01 -0.03 -0.04 3.06 2.71 1nr0A1 PHE 534 HD2 0.02 -0.08 -0.06 -0.04 7.28 7.12 1nr0A1 PHE 534 HE2 -0.10 0.04 0.01 -0.04 7.38 7.29 1nr0A1 PHE 534 HZ -0.05 0.04 -0.03 -0.04 7.32 7.24 1nr0A1 HIS 535 H 0.27 0.06 0.01 -0.55 8.41 8.20 1nr0A1 HIS 535 HA 0.05 0.00 0.44 -0.75 4.63 4.38 1nr0A1 HIS 535 HB2 0.12 0.15 0.07 -0.04 3.26 3.57 1nr0A1 HIS 535 HB3 0.06 0.03 -0.01 -0.04 3.20 3.23 1nr0A1 HIS 535 HD2 0.26 0.06 -0.12 -0.04 6.97 7.13 1nr0A1 HIS 535 HE1 -0.07 0.08 -0.42 -0.04 7.75 7.30 1nr0A1 THR 536 H 0.13 0.03 0.11 -0.55 8.28 8.01 1nr0A1 THR 536 HA 0.05 0.29 0.77 -0.75 4.39 4.74 1nr0A1 THR 536 HB 0.02 0.01 0.14 -0.04 4.32 4.45 1nr0A1 THR 536 HG23 0.02 0.03 -0.08 -0.04 1.22 1.16 1nr0A1 ALA 537 H 0.08 0.17 -0.12 -0.55 8.40 7.98 1nr0A1 ALA 537 HA 0.02 0.19 0.46 -0.75 4.34 4.26 1nr0A1 ALA 537 HB3 -0.00 -0.01 -0.16 -0.04 1.41 1.20 1nr0A1 LYS 538 H -0.00 0.16 0.08 -0.55 8.42 8.11 1nr0A1 LYS 538 HA -0.01 0.05 0.35 -0.75 4.32 3.96 1nr0A1 LYS 538 HB2 -0.00 0.07 0.15 -0.04 1.87 2.04 1nr0A1 LYS 538 HB3 -0.02 -0.09 0.09 -0.04 1.79 1.74 1nr0A1 LYS 538 HG2 -0.02 0.09 -0.49 -0.04 1.46 0.99 1nr0A1 LYS 538 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.34 1nr0A1 LYS 538 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1nr0A1 LYS 538 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1nr0A1 LYS 538 HE2 0.01 0.10 -0.06 -0.04 2.99 3.00 1nr0A1 LYS 538 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 1nr0A1 VAL 539 H -0.03 0.19 0.15 -0.55 8.24 8.01 1nr0A1 VAL 539 HA -0.26 0.04 0.71 -0.75 4.13 3.87 1nr0A1 VAL 539 HB -0.02 -0.06 0.04 -0.04 2.12 2.04 1nr0A1 VAL 539 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1nr0A1 VAL 539 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 1nr0A1 ALA 540 H -0.12 0.60 0.49 -0.55 8.40 8.81 1nr0A1 ALA 540 HA -0.03 0.17 0.82 -0.75 4.34 4.55 1nr0A1 ALA 540 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 1nr0A1 CYS 541 H -0.05 0.27 0.25 -0.55 8.50 8.42 1nr0A1 CYS 541 HA 0.01 0.17 0.69 -0.75 4.58 4.69 1nr0A1 CYS 541 HB2 0.01 -0.04 0.08 -0.04 2.97 2.98 1nr0A1 CYS 541 HB3 -0.01 0.40 -0.13 -0.04 2.97 3.19 1nr0A1 VAL 542 H 0.04 0.35 0.23 -0.55 8.24 8.31 1nr0A1 VAL 542 HA 0.03 0.33 0.86 -0.75 4.13 4.60 1nr0A1 VAL 542 HB -0.01 -0.01 -0.33 -0.04 2.12 1.73 1nr0A1 VAL 542 HG13 0.03 -0.01 -0.39 -0.04 0.97 0.56 1nr0A1 VAL 542 HG23 -0.15 -0.01 -0.17 -0.04 0.95 0.58 1nr0A1 SER 543 H 0.06 0.47 0.27 -0.55 8.46 8.72 1nr0A1 SER 543 HA 0.20 0.08 0.65 -0.75 4.49 4.66 1nr0A1 SER 543 HB2 0.19 0.28 0.03 -0.04 3.95 4.41 1nr0A1 SER 543 HB3 0.27 -0.08 -0.21 -0.04 3.93 3.87 1nr0A1 TRP 544 H 0.42 0.18 0.15 -0.55 7.97 8.17 1nr0A1 TRP 544 HA -0.03 0.15 0.94 -0.75 4.62 4.92 1nr0A1 TRP 544 HB2 0.05 0.01 0.11 -0.04 3.23 3.37 1nr0A1 TRP 544 HB3 -0.04 0.06 0.05 -0.04 3.23 3.26 1nr0A1 TRP 544 HD1 0.12 0.04 -0.39 -0.04 7.22 6.96 1nr0A1 TRP 544 HE1 0.09 0.30 -0.39 -0.04 10.20 10.16 1nr0A1 TRP 544 HE3 0.03 0.08 -0.21 -0.04 7.59 7.44 1nr0A1 TRP 544 HZ2 0.11 -0.01 -0.39 -0.04 7.44 7.12 1nr0A1 TRP 544 HZ3 0.13 0.07 -0.41 -0.04 7.13 6.88 1nr0A1 TRP 544 HH2 -0.14 0.04 -0.20 -0.04 7.19 6.85 1nr0A1 SER 545 H -0.51 0.66 0.28 -0.55 8.46 8.35 1nr0A1 SER 545 HA -1.23 0.18 0.49 -0.75 4.49 3.18 1nr0A1 SER 545 HB2 -2.74 0.14 0.02 -0.04 3.95 1.33 1nr0A1 SER 545 HB3 -0.67 -0.07 0.18 -0.04 3.93 3.34 1nr0A1 PRO 546 HA 0.03 0.09 0.43 -0.51 4.44 4.47 1nr0A1 PRO 546 HB2 0.07 0.00 -0.02 -0.04 2.28 2.29 1nr0A1 PRO 546 HB3 0.07 0.09 0.11 -0.04 2.02 2.25 1nr0A1 PRO 546 HG2 0.14 -0.05 -0.09 -0.04 2.03 2.00 1nr0A1 PRO 546 HG3 0.14 0.18 -0.04 -0.04 2.03 2.27 1nr0A1 PRO 546 HD2 0.03 0.01 -0.10 -0.04 3.68 3.58 1nr0A1 PRO 546 HD3 0.08 0.22 0.04 -0.04 3.65 3.95 1nr0A1 ASP 547 H -0.04 0.06 -0.40 -0.55 8.40 7.47 1nr0A1 ASP 547 HA 0.03 0.22 0.59 -0.75 4.63 4.71 1nr0A1 ASP 547 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 1nr0A1 ASP 547 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 1nr0A1 ASN 548 H 0.02 0.45 -0.44 -0.55 8.53 8.01 1nr0A1 ASN 548 HA -0.01 -0.02 0.30 -0.75 4.76 4.27 1nr0A1 ASN 548 HB2 -0.03 0.28 -0.03 -0.04 2.88 3.07 1nr0A1 ASN 548 HB3 -0.14 -0.11 0.20 -0.04 2.79 2.70 1nr0A1 ASN 548 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1nr0A1 ASN 548 HD22 -0.04 0.11 -0.15 -0.04 7.74 7.62 1nr0A1 VAL 549 H 0.16 -0.14 -0.38 -0.55 8.24 7.33 1nr0A1 VAL 549 HA 0.38 0.22 0.95 -0.75 4.13 4.93 1nr0A1 VAL 549 HB 0.13 -0.03 -0.02 -0.04 2.12 2.16 1nr0A1 VAL 549 HG13 0.16 -0.00 -0.09 -0.04 0.97 0.99 1nr0A1 VAL 549 HG23 0.12 0.10 -0.16 -0.04 0.95 0.97 1nr0A1 ARG 550 H 0.07 -0.08 0.15 -0.55 8.46 8.05 1nr0A1 ARG 550 HA 0.14 0.36 1.09 -0.75 4.34 5.17 1nr0A1 ARG 550 HB2 -0.25 -0.12 0.12 -0.04 1.90 1.61 1nr0A1 ARG 550 HB3 0.15 0.14 0.13 -0.04 1.80 2.17 1nr0A1 ARG 550 HG2 0.18 -0.02 -0.03 -0.04 1.67 1.75 1nr0A1 ARG 550 HG3 0.23 -0.10 -0.01 -0.04 1.67 1.76 1nr0A1 ARG 550 HD2 0.22 0.07 -0.07 -0.04 3.22 3.39 1nr0A1 ARG 550 HD3 0.29 0.01 -0.05 -0.04 3.22 3.43 1nr0A1 LEU 551 H 0.14 0.59 0.37 -0.55 8.37 8.93 1nr0A1 LEU 551 HA 0.00 0.10 0.79 -0.75 4.35 4.49 1nr0A1 LEU 551 HB2 -0.55 0.06 -0.03 -0.04 1.64 1.07 1nr0A1 LEU 551 HB3 -1.20 -0.03 -0.23 -0.04 1.64 0.13 1nr0A1 LEU 551 HG -0.01 -0.04 -0.24 -0.04 1.64 1.32 1nr0A1 LEU 551 HD13 -0.59 0.01 -0.25 -0.04 0.93 0.05 1nr0A1 LEU 551 HD23 -0.17 0.01 -0.28 -0.04 0.89 0.41 1nr0A1 ALA 552 H 0.35 0.60 0.33 -0.55 8.40 9.14 1nr0A1 ALA 552 HA 0.16 0.39 1.14 -0.75 4.34 5.29 1nr0A1 ALA 552 HB3 -0.08 -0.01 -0.13 -0.04 1.41 1.15 1nr0A1 THR 553 H 0.11 0.48 0.35 -0.55 8.28 8.67 1nr0A1 THR 553 HA 0.08 0.31 0.96 -0.75 4.39 4.99 1nr0A1 THR 553 HB 0.21 0.06 0.05 -0.04 4.32 4.60 1nr0A1 THR 553 HG23 0.13 -0.02 -0.20 -0.04 1.22 1.09 1nr0A1 GLY 554 H -0.02 0.44 0.26 -0.55 8.43 8.56 1nr0A1 GLY 554 HA2 -0.07 0.29 1.01 -0.51 4.01 4.74 1nr0A1 GLY 554 HA3 -0.09 0.06 0.21 -0.51 4.01 3.68 1nr0A1 SER 555 H -0.12 0.43 0.31 -0.55 8.46 8.54 1nr0A1 SER 555 HA -0.20 0.13 1.10 -0.75 4.49 4.76 1nr0A1 SER 555 HB2 -1.07 0.07 -0.15 -0.04 3.95 2.76 1nr0A1 SER 555 HB3 -0.29 -0.01 0.00 -0.04 3.93 3.58 1nr0A1 LEU 556 H -0.09 0.77 0.19 -0.55 8.37 8.68 1nr0A1 LEU 556 HA -0.04 -0.01 0.53 -0.75 4.35 4.07 1nr0A1 LEU 556 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1nr0A1 LEU 556 HB3 -0.02 0.03 0.02 -0.04 1.64 1.63 1nr0A1 LEU 556 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 1nr0A1 LEU 556 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.78 1nr0A1 LEU 556 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1nr0A1 ASP 557 H -0.05 0.03 -0.52 -0.55 8.40 7.32 1nr0A1 ASP 557 HA -0.00 0.24 0.48 -0.75 4.63 4.59 1nr0A1 ASP 557 HB2 0.03 0.11 0.09 -0.04 2.71 2.89 1nr0A1 ASP 557 HB3 0.03 -0.03 -0.08 -0.04 2.70 2.58 1nr0A1 ASN 558 H -0.03 0.27 -0.61 -0.55 8.53 7.62 1nr0A1 ASN 558 HA 0.00 0.42 0.36 -0.75 4.76 4.79 1nr0A1 ASN 558 HB2 -0.01 0.06 0.31 -0.04 2.88 3.20 1nr0A1 ASN 558 HB3 0.02 0.06 0.11 -0.04 2.79 2.94 1nr0A1 ASN 558 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 1nr0A1 ASN 558 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1nr0A1 SER 559 H -0.00 -0.05 -0.37 -0.55 8.46 7.49 1nr0A1 SER 559 HA -0.13 0.21 1.09 -0.75 4.49 4.91 1nr0A1 SER 559 HB2 -0.18 0.16 -0.16 -0.04 3.95 3.72 1nr0A1 SER 559 HB3 -0.07 -0.05 -0.13 -0.04 3.93 3.64 1nr0A1 VAL 560 H -0.35 0.50 0.27 -0.55 8.24 8.11 1nr0A1 VAL 560 HA -0.15 0.33 0.93 -0.75 4.13 4.49 1nr0A1 VAL 560 HB -0.72 -0.02 0.07 -0.04 2.12 1.41 1nr0A1 VAL 560 HG13 -0.44 0.00 -0.22 -0.04 0.97 0.27 1nr0A1 VAL 560 HG23 -0.27 -0.00 -0.17 -0.04 0.95 0.47 1nr0A1 ILE 561 H -0.17 0.47 0.27 -0.55 8.25 8.27 1nr0A1 ILE 561 HA -0.60 0.34 1.01 -0.75 4.18 4.18 1nr0A1 ILE 561 HB -0.52 -0.08 -0.01 -0.04 1.89 1.24 1nr0A1 ILE 561 HG12 -0.58 0.05 -0.14 -0.04 1.49 0.78 1nr0A1 ILE 561 HG13 -0.45 -0.10 -0.55 -0.04 1.21 0.07 1nr0A1 ILE 561 HG23 -1.93 0.01 -0.32 -0.04 0.93 -1.35 1nr0A1 ILE 561 HD13 -0.87 0.01 -0.27 -0.04 0.88 -0.29 1nr0A1 VAL 562 H -0.62 0.69 0.30 -0.55 8.24 8.06 1nr0A1 VAL 562 HA -0.17 0.23 1.09 -0.75 4.13 4.52 1nr0A1 VAL 562 HB -0.24 -0.03 0.17 -0.04 2.12 1.97 1nr0A1 VAL 562 HG13 0.20 0.01 -0.10 -0.04 0.97 1.04 1nr0A1 VAL 562 HG23 -0.32 -0.00 -0.16 -0.04 0.95 0.43 1nr0A1 TRP 563 H 0.07 0.75 0.37 -0.55 7.97 8.61 1nr0A1 TRP 563 HA -0.52 0.19 0.85 -0.75 4.62 4.38 1nr0A1 TRP 563 HB2 -0.55 -0.08 -0.09 -0.04 3.23 2.46 1nr0A1 TRP 563 HB3 -1.69 0.04 -0.06 -0.04 3.23 1.49 1nr0A1 TRP 563 HD1 -0.27 0.05 -0.31 -0.04 7.22 6.65 1nr0A1 TRP 563 HE1 -0.17 -0.04 -0.15 -0.04 10.20 9.80 1nr0A1 TRP 563 HE3 -2.26 0.07 -0.07 -0.04 7.59 5.30 1nr0A1 TRP 563 HZ2 -0.23 -0.04 -0.12 -0.04 7.44 7.00 1nr0A1 TRP 563 HZ3 -0.62 0.07 -0.05 -0.04 7.13 6.49 1nr0A1 TRP 563 HH2 0.05 -0.25 -0.16 -0.04 7.19 6.79 1nr0A1 ASN 564 H 0.01 0.30 0.02 -0.55 8.53 8.32 1nr0A1 ASN 564 HA 0.17 0.15 0.95 -0.75 4.76 5.28 1nr0A1 ASN 564 HB2 0.09 0.09 -0.15 -0.04 2.88 2.87 1nr0A1 ASN 564 HB3 0.09 0.12 0.06 -0.04 2.79 3.02 1nr0A1 ASN 564 HD21 0.08 0.01 -0.12 -0.04 7.03 6.96 1nr0A1 ASN 564 HD22 0.08 0.11 -0.06 -0.04 7.74 7.83 1nr0A1 MET 565 H 0.26 0.72 0.20 -0.55 8.47 9.11 1nr0A1 MET 565 HA 0.28 0.05 0.30 -0.75 4.52 4.40 1nr0A1 MET 565 HB2 0.23 0.01 0.16 -0.04 2.15 2.50 1nr0A1 MET 565 HB3 -0.05 -0.00 0.03 -0.04 2.03 1.96 1nr0A1 MET 565 HG2 0.35 0.09 -0.04 -0.04 2.63 2.99 1nr0A1 MET 565 HG3 0.27 -0.04 -0.07 -0.04 2.56 2.68 1nr0A1 MET 565 HE3 -0.94 -0.00 -0.10 -0.04 2.10 1.02 1nr0A1 ASN 566 H 0.15 0.04 -0.35 -0.55 8.53 7.82 1nr0A1 ASN 566 HA 0.09 0.16 0.57 -0.75 4.76 4.82 1nr0A1 ASN 566 HB2 0.08 -0.03 -0.01 -0.04 2.88 2.89 1nr0A1 ASN 566 HB3 0.06 0.03 0.05 -0.04 2.79 2.88 1nr0A1 ASN 566 HD21 0.05 0.00 -0.01 -0.04 7.03 7.03 1nr0A1 ASN 566 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1nr0A1 LYS 567 H 0.13 0.38 -0.50 -0.55 8.42 7.87 1nr0A1 LYS 567 HA 0.05 0.13 0.67 -0.75 4.32 4.41 1nr0A1 LYS 567 HB2 0.08 0.02 0.10 -0.04 1.87 2.02 1nr0A1 LYS 567 HB3 0.06 -0.09 0.15 -0.04 1.79 1.87 1nr0A1 LYS 567 HG2 0.05 0.01 -0.47 -0.04 1.46 1.01 1nr0A1 LYS 567 HG3 0.05 0.01 -0.07 -0.04 1.46 1.41 1nr0A1 LYS 567 HD2 0.04 0.05 0.11 -0.04 1.69 1.85 1nr0A1 LYS 567 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 1nr0A1 LYS 567 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1nr0A1 LYS 567 HE3 0.04 -0.06 0.01 -0.04 2.99 2.94 1nr0A1 PRO 568 HA 0.32 0.14 0.46 -0.51 4.44 4.85 1nr0A1 PRO 568 HB2 -0.88 -0.08 -0.01 -0.04 2.28 1.27 1nr0A1 PRO 568 HB3 -0.98 0.06 0.06 -0.04 2.02 1.12 1nr0A1 PRO 568 HG2 -0.11 -0.03 0.02 -0.04 2.03 1.87 1nr0A1 PRO 568 HG3 -0.15 0.07 0.04 -0.04 2.03 1.95 1nr0A1 PRO 568 HD2 -0.00 0.14 -0.05 -0.04 3.68 3.72 1nr0A1 PRO 568 HD3 -0.02 0.38 -0.14 -0.04 3.65 3.82 1nr0A1 SER 569 H 0.04 0.04 -0.36 -0.55 8.46 7.63 1nr0A1 SER 569 HA 0.13 0.14 0.64 -0.75 4.49 4.64 1nr0A1 SER 569 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 1nr0A1 SER 569 HB3 0.03 -0.05 0.00 -0.04 3.93 3.88 1nr0A1 ASP 570 H 0.11 0.23 -0.31 -0.55 8.40 7.89 1nr0A1 ASP 570 HA 0.07 0.01 0.47 -0.75 4.63 4.42 1nr0A1 ASP 570 HB2 0.06 0.21 0.10 -0.04 2.71 3.04 1nr0A1 ASP 570 HB3 0.02 0.17 -0.05 -0.04 2.70 2.79 1nr0A1 HIS 571 H 0.09 0.04 0.15 -0.55 8.41 8.15 1nr0A1 HIS 571 HA -0.27 0.10 0.52 -0.75 4.63 4.23 1nr0A1 HIS 571 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 1nr0A1 HIS 571 HB3 -0.11 -0.03 0.13 -0.04 3.20 3.14 1nr0A1 HIS 571 HD2 0.11 -0.04 0.03 -0.04 6.97 7.03 1nr0A1 HIS 571 HE1 -0.19 -0.09 -0.02 -0.04 7.75 7.41 1nr0A1 PRO 572 HA -0.45 0.09 0.50 -0.51 4.44 4.07 1nr0A1 PRO 572 HB2 -1.48 0.04 -0.09 -0.04 2.28 0.71 1nr0A1 PRO 572 HB3 -1.32 -0.04 0.02 -0.04 2.02 0.64 1nr0A1 PRO 572 HG2 -1.18 -0.02 -0.18 -0.04 2.03 0.61 1nr0A1 PRO 572 HG3 -2.00 -0.04 -0.06 -0.04 2.03 -0.11 1nr0A1 PRO 572 HD2 -2.12 0.04 0.18 -0.04 3.68 1.75 1nr0A1 PRO 572 HD3 -1.42 0.23 0.16 -0.04 3.65 2.58 1nr0A1 ILE 573 H -0.48 0.54 0.27 -0.55 8.25 8.04 1nr0A1 ILE 573 HA -0.20 0.14 0.71 -0.75 4.18 4.08 1nr0A1 ILE 573 HB -0.28 -0.11 0.21 -0.04 1.89 1.66 1nr0A1 ILE 573 HG12 -0.07 0.02 -0.01 -0.04 1.49 1.38 1nr0A1 ILE 573 HG13 -0.14 -0.01 -0.03 -0.04 1.21 0.98 1nr0A1 ILE 573 HG23 -0.16 0.01 -0.22 -0.04 0.93 0.52 1nr0A1 ILE 573 HD13 -0.03 0.02 -0.00 -0.04 0.88 0.83 1nr0A1 ILE 574 H -0.23 0.24 0.09 -0.55 8.25 7.81 1nr0A1 ILE 574 HA -0.48 0.17 0.98 -0.75 4.18 4.10 1nr0A1 ILE 574 HB -0.15 0.01 0.11 -0.04 1.89 1.82 1nr0A1 ILE 574 HG12 -0.51 -0.04 -0.28 -0.04 1.49 0.62 1nr0A1 ILE 574 HG13 -0.28 0.11 -0.33 -0.04 1.21 0.66 1nr0A1 ILE 574 HG23 -0.22 -0.02 -0.25 -0.04 0.93 0.41 1nr0A1 ILE 574 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.71 1nr0A1 ILE 575 H -0.60 0.74 0.22 -0.55 8.25 8.05 1nr0A1 ILE 575 HA -1.08 0.14 0.66 -0.75 4.18 3.15 1nr0A1 ILE 575 HB -0.92 -0.10 0.23 -0.04 1.89 1.06 1nr0A1 ILE 575 HG12 -2.45 0.05 -0.16 -0.04 1.49 -1.12 1nr0A1 ILE 575 HG13 -1.05 -0.01 -0.22 -0.04 1.21 -0.11 1nr0A1 ILE 575 HG23 -1.38 0.00 -0.14 -0.04 0.93 -0.62 1nr0A1 ILE 575 HD13 -1.22 -0.01 -0.17 -0.04 0.88 -0.57 1nr0A1 LYS 576 H -0.20 0.31 -0.04 -0.55 8.42 7.93 1nr0A1 LYS 576 HA -0.13 -0.04 0.37 -0.75 4.32 3.76 1nr0A1 GLY 577 H -0.06 0.12 -0.01 -0.55 8.43 7.93 1nr0A1 GLY 577 HA2 -0.01 0.00 0.17 -0.51 4.01 3.67 1nr0A1 GLY 577 HA3 -0.01 0.05 0.28 -0.51 4.01 3.83 1nr0A1 ALA 578 H -0.10 0.15 -0.23 -0.55 8.40 7.68 1nr0A1 ALA 578 HA -0.00 0.02 0.18 -0.75 4.34 3.79 1nr0A1 ALA 578 HB3 -0.15 0.01 -0.02 -0.04 1.41 1.20 1nr0A1 HIS 579 H 0.15 0.47 -0.25 -0.55 8.41 8.23 1nr0A1 HIS 579 HA 0.08 0.13 0.63 -0.75 4.63 4.72 1nr0A1 HIS 579 HB2 0.01 0.06 -0.11 -0.04 3.26 3.19 1nr0A1 HIS 579 HB3 0.03 -0.09 -0.15 -0.04 3.20 2.96 1nr0A1 HIS 579 HD2 0.09 -0.06 -0.53 -0.04 6.97 6.42 1nr0A1 HIS 579 HE1 -0.00 0.30 -0.29 -0.04 7.75 7.71 1nr0A1 ALA 580 H 0.02 0.20 -0.10 -0.55 8.40 7.98 1nr0A1 ALA 580 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 1nr0A1 ALA 580 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 1nr0A1 MET 581 H -0.01 0.12 0.16 -0.55 8.47 8.19 1nr0A1 MET 581 HA -0.01 0.00 0.28 -0.75 4.52 4.04 1nr0A1 MET 581 HB2 -0.01 0.15 -0.26 -0.04 2.15 1.99 1nr0A1 MET 581 HB3 -0.01 -0.03 0.16 -0.04 2.03 2.11 1nr0A1 MET 581 HG2 -0.04 -0.02 0.00 -0.04 2.63 2.53 1nr0A1 MET 581 HG3 -0.05 -0.02 -0.17 -0.04 2.56 2.28 1nr0A1 MET 581 HE3 -0.04 -0.04 -0.00 -0.04 2.10 1.98 1nr0A1 SER 582 H 0.03 0.43 -0.30 -0.55 8.46 8.08 1nr0A1 SER 582 HA 0.02 0.10 0.84 -0.75 4.49 4.70 1nr0A1 SER 582 HB2 0.07 0.10 -0.28 -0.04 3.95 3.80 1nr0A1 SER 582 HB3 0.12 0.06 -0.37 -0.04 3.93 3.70 1nr0A1 SER 583 H -0.01 0.09 0.15 -0.55 8.46 8.15 1nr0A1 SER 583 HA -0.04 0.12 0.58 -0.75 4.49 4.40 1nr0A1 SER 583 HB2 -0.05 0.05 -0.13 -0.04 3.95 3.78 1nr0A1 SER 583 HB3 -0.03 0.05 0.11 -0.04 3.93 4.03 1nr0A1 VAL 584 H -0.10 0.44 0.03 -0.55 8.24 8.07 1nr0A1 VAL 584 HA -0.34 0.13 0.68 -0.75 4.13 3.84 1nr0A1 VAL 584 HB -0.12 -0.22 0.18 -0.04 2.12 1.91 1nr0A1 VAL 584 HG13 -0.19 0.00 -0.18 -0.04 0.97 0.56 1nr0A1 VAL 584 HG23 -0.10 0.02 -0.29 -0.04 0.95 0.54 1nr0A1 ASN 585 H -0.17 0.37 0.21 -0.55 8.53 8.40 1nr0A1 ASN 585 HA -0.07 0.11 0.58 -0.75 4.76 4.62 1nr0A1 ASN 585 HB2 -0.08 0.16 -0.07 -0.04 2.88 2.85 1nr0A1 ASN 585 HB3 -0.06 0.07 0.04 -0.04 2.79 2.80 1nr0A1 ASN 585 HD21 -0.05 -0.16 -0.08 -0.04 7.03 6.70 1nr0A1 ASN 585 HD22 -0.07 0.54 -0.15 -0.04 7.74 8.02 1nr0A1 SER 586 H -0.11 0.32 0.01 -0.55 8.46 8.13 1nr0A1 SER 586 HA -0.02 0.16 0.64 -0.75 4.49 4.52 1nr0A1 SER 586 HB2 -0.02 0.16 -0.46 -0.04 3.95 3.59 1nr0A1 SER 586 HB3 -0.04 -0.07 -0.21 -0.04 3.93 3.56 1nr0A1 VAL 587 H -0.00 0.33 0.08 -0.55 8.24 8.10 1nr0A1 VAL 587 HA -0.07 0.36 0.79 -0.75 4.13 4.45 1nr0A1 VAL 587 HB -0.14 0.01 -0.16 -0.04 2.12 1.79 1nr0A1 VAL 587 HG13 -0.10 -0.02 -0.37 -0.04 0.97 0.44 1nr0A1 VAL 587 HG23 0.01 -0.03 -0.40 -0.04 0.95 0.49 1nr0A1 ILE 588 H -0.08 0.62 0.31 -0.55 8.25 8.55 1nr0A1 ILE 588 HA 0.19 0.13 0.70 -0.75 4.18 4.45 1nr0A1 ILE 588 HB 0.16 0.03 0.07 -0.04 1.89 2.10 1nr0A1 ILE 588 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.36 1nr0A1 ILE 588 HG13 0.04 -0.03 -0.34 -0.04 1.21 0.84 1nr0A1 ILE 588 HG23 0.09 -0.00 -0.27 -0.04 0.93 0.70 1nr0A1 ILE 588 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.70 1nr0A1 TRP 589 H 0.46 0.21 0.14 -0.55 7.97 8.23 1nr0A1 TRP 589 HA 0.07 0.25 1.10 -0.75 4.62 5.28 1nr0A1 TRP 589 HB2 0.12 0.04 0.11 -0.04 3.23 3.46 1nr0A1 TRP 589 HB3 0.10 0.11 0.06 -0.04 3.23 3.45 1nr0A1 TRP 589 HD1 0.09 -0.05 -0.45 -0.04 7.22 6.77 1nr0A1 TRP 589 HE1 0.01 0.11 -0.19 -0.04 10.20 10.09 1nr0A1 TRP 589 HE3 0.06 0.23 -0.05 -0.04 7.59 7.79 1nr0A1 TRP 589 HZ2 -0.01 0.01 -0.48 -0.04 7.44 6.91 1nr0A1 TRP 589 HZ3 -0.03 0.22 -0.19 -0.04 7.13 7.09 1nr0A1 TRP 589 HH2 -0.02 0.07 -0.12 -0.04 7.19 7.08 1nr0A1 LEU 590 H 0.21 0.61 0.31 -0.55 8.37 8.95 1nr0A1 LEU 590 HA 0.19 0.12 0.67 -0.75 4.35 4.58 1nr0A1 LEU 590 HB2 0.16 -0.03 0.02 -0.04 1.64 1.76 1nr0A1 LEU 590 HB3 0.16 0.03 0.02 -0.04 1.64 1.81 1nr0A1 LEU 590 HG 0.12 -0.00 -0.20 -0.04 1.64 1.51 1nr0A1 LEU 590 HD13 0.31 0.01 -0.14 -0.04 0.93 1.07 1nr0A1 LEU 590 HD23 0.16 0.01 -0.20 -0.04 0.89 0.82 1nr0A1 ASN 591 H 0.30 0.36 0.29 -0.55 8.53 8.93 1nr0A1 ASN 591 HA 0.18 0.15 0.43 -0.75 4.76 4.77 1nr0A1 ASN 591 HB2 0.14 -0.08 0.19 -0.04 2.88 3.09 1nr0A1 ASN 591 HB3 0.14 0.26 0.02 -0.04 2.79 3.17 1nr0A1 ASN 591 HD21 0.10 0.05 -0.12 -0.04 7.03 7.01 1nr0A1 ASN 591 HD22 0.11 0.13 -0.15 -0.04 7.74 7.78 1nr0A1 GLU 592 H 0.17 0.21 0.15 -0.55 8.60 8.59 1nr0A1 GLU 592 HA 0.19 0.04 0.43 -0.75 4.29 4.19 1nr0A1 GLU 592 HB2 0.38 0.04 0.17 -0.04 2.09 2.64 1nr0A1 GLU 592 HB3 0.18 -0.06 0.13 -0.04 1.99 2.21 1nr0A1 GLU 592 HG2 0.19 -0.03 0.10 -0.04 2.34 2.56 1nr0A1 GLU 592 HG3 0.24 0.07 -0.10 -0.04 2.34 2.51 1nr0A1 THR 593 H 0.18 -0.03 -0.46 -0.55 8.28 7.42 1nr0A1 THR 593 HA 0.06 0.41 0.95 -0.75 4.39 5.05 1nr0A1 THR 593 HB -0.07 0.00 0.00 -0.04 4.32 4.22 1nr0A1 THR 593 HG23 -0.38 -0.00 -0.17 -0.04 1.22 0.62 1nr0A1 THR 594 H 0.26 0.26 -0.01 -0.55 8.28 8.24 1nr0A1 THR 594 HA 0.04 0.47 1.19 -0.75 4.39 5.34 1nr0A1 THR 594 HB 0.14 -0.20 0.10 -0.04 4.32 4.32 1nr0A1 THR 594 HG23 0.12 0.03 -0.16 -0.04 1.22 1.17 1nr0A1 ILE 595 H -0.04 0.68 0.35 -0.55 8.25 8.69 1nr0A1 ILE 595 HA -0.33 0.21 1.12 -0.75 4.18 4.43 1nr0A1 ILE 595 HB -0.23 -0.00 0.00 -0.04 1.89 1.61 1nr0A1 ILE 595 HG12 -2.13 0.01 -0.21 -0.04 1.49 -0.88 1nr0A1 ILE 595 HG13 -1.08 -0.08 -0.41 -0.04 1.21 -0.39 1nr0A1 ILE 595 HG23 -0.37 0.01 -0.24 -0.04 0.93 0.29 1nr0A1 ILE 595 HD13 -1.03 0.00 -0.20 -0.04 0.88 -0.39 1nr0A1 VAL 596 H -0.17 0.66 0.35 -0.55 8.24 8.53 1nr0A1 VAL 596 HA -0.45 0.37 1.11 -0.75 4.13 4.40 1nr0A1 VAL 596 HB -0.23 -0.09 -0.02 -0.04 2.12 1.74 1nr0A1 VAL 596 HG13 -0.92 0.02 -0.22 -0.04 0.97 -0.19 1nr0A1 VAL 596 HG23 -0.32 -0.02 -0.24 -0.04 0.95 0.33 1nr0A1 SER 597 H -0.13 0.67 0.31 -0.55 8.46 8.77 1nr0A1 SER 597 HA -0.06 0.31 1.01 -0.75 4.49 5.00 1nr0A1 SER 597 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 1nr0A1 SER 597 HB3 0.07 -0.05 -0.16 -0.04 3.93 3.75 1nr0A1 ALA 598 H -0.13 0.51 0.28 -0.55 8.40 8.51 1nr0A1 ALA 598 HA 0.02 0.42 1.02 -0.75 4.34 5.04 1nr0A1 ALA 598 HB3 -0.07 -0.01 -0.16 -0.04 1.41 1.12 1nr0A1 GLY 599 H -0.01 0.42 0.20 -0.55 8.43 8.50 1nr0A1 GLY 599 HA2 -0.25 0.11 1.18 -0.51 4.01 4.53 1nr0A1 GLY 599 HA3 -0.25 0.05 0.35 -0.51 4.01 3.65 1nr0A1 GLN 600 H -0.06 0.63 0.25 -0.55 8.47 8.74 1nr0A1 GLN 600 HA -0.02 0.04 0.52 -0.75 4.36 4.15 1nr0A1 GLN 600 HB2 -0.02 0.01 0.20 -0.04 2.15 2.30 1nr0A1 GLN 600 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1nr0A1 GLN 600 HG2 0.01 0.03 0.07 -0.04 2.40 2.47 1nr0A1 GLN 600 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 1nr0A1 GLN 600 HE21 -0.01 0.02 0.05 -0.04 6.97 6.99 1nr0A1 GLN 600 HE22 0.01 0.02 0.07 -0.04 7.69 7.75 1nr0A1 ASP 601 H 0.08 0.01 -0.49 -0.55 8.40 7.46 1nr0A1 ASP 601 HA 0.10 0.18 0.40 -0.75 4.63 4.56 1nr0A1 ASP 601 HB2 0.18 0.06 -0.01 -0.04 2.71 2.91 1nr0A1 ASP 601 HB3 0.12 0.08 -0.10 -0.04 2.70 2.76 1nr0A1 SER 602 H 0.07 0.35 -0.48 -0.55 8.46 7.85 1nr0A1 SER 602 HA 0.07 0.02 0.15 -0.75 4.49 3.97 1nr0A1 SER 602 HB2 0.12 0.30 0.05 -0.04 3.95 4.38 1nr0A1 SER 602 HB3 0.17 0.03 -0.09 -0.04 3.93 4.01 1nr0A1 ASN 603 H 0.18 -0.11 -0.44 -0.55 8.53 7.61 1nr0A1 ASN 603 HA 0.11 0.30 0.78 -0.75 4.76 5.20 1nr0A1 ASN 603 HB2 0.16 -0.12 -0.11 -0.04 2.88 2.77 1nr0A1 ASN 603 HB3 0.02 0.08 -0.18 -0.04 2.79 2.67 1nr0A1 ASN 603 HD21 0.40 0.05 -0.15 -0.04 7.03 7.28 1nr0A1 ASN 603 HD22 0.16 -0.07 -0.15 -0.04 7.74 7.63 1nr0A1 ILE 604 H -0.04 0.61 0.19 -0.55 8.25 8.46 1nr0A1 ILE 604 HA -0.08 0.28 1.00 -0.75 4.18 4.63 1nr0A1 ILE 604 HB -0.35 0.05 0.14 -0.04 1.89 1.70 1nr0A1 ILE 604 HG12 -0.12 -0.02 -0.15 -0.04 1.49 1.16 1nr0A1 ILE 604 HG13 -0.05 -0.00 -0.46 -0.04 1.21 0.65 1nr0A1 ILE 604 HG23 -0.56 -0.02 -0.22 -0.04 0.93 0.09 1nr0A1 ILE 604 HD13 -0.29 -0.01 -0.19 -0.04 0.88 0.35 1nr0A1 LYS 605 H -0.14 0.59 0.25 -0.55 8.42 8.56 1nr0A1 LYS 605 HA -0.36 0.29 1.13 -0.75 4.32 4.62 1nr0A1 LYS 605 HB2 -0.08 -0.09 -0.02 -0.04 1.87 1.65 1nr0A1 LYS 605 HB3 -0.88 0.07 0.03 -0.04 1.79 0.97 1nr0A1 LYS 605 HG2 -0.27 0.07 -0.20 -0.04 1.46 1.02 1nr0A1 LYS 605 HG3 -0.28 -0.12 -0.42 -0.04 1.46 0.59 1nr0A1 LYS 605 HD2 -0.22 0.07 -0.09 -0.04 1.69 1.41 1nr0A1 LYS 605 HD3 -0.29 0.01 -0.04 -0.04 1.68 1.32 1nr0A1 LYS 605 HE2 -0.19 -0.04 -0.13 -0.04 2.99 2.59 1nr0A1 LYS 605 HE3 -0.61 -0.14 -0.10 -0.04 2.99 2.10 1nr0A1 PHE 606 H -0.35 0.65 0.34 -0.55 8.34 8.44 1nr0A1 PHE 606 HA -0.32 0.28 1.11 -0.75 4.62 4.94 1nr0A1 PHE 606 HB2 -0.37 -0.07 0.12 -0.04 3.15 2.80 1nr0A1 PHE 606 HB3 -0.24 -0.00 -0.03 -0.04 3.06 2.75 1nr0A1 PHE 606 HD2 -0.43 0.03 -0.23 -0.04 7.28 6.61 1nr0A1 PHE 606 HE2 -1.26 -0.01 -0.22 -0.04 7.38 5.85 1nr0A1 PHE 606 HZ -0.42 -0.04 -0.20 -0.04 7.32 6.62 1nr0A1 TRP 607 H 0.03 0.78 0.39 -0.55 7.97 8.63 1nr0A1 TRP 607 HA -0.01 0.26 1.21 -0.75 4.62 5.32 1nr0A1 TRP 607 HB2 -0.19 -0.11 0.01 -0.04 3.23 2.89 1nr0A1 TRP 607 HB3 -0.07 0.05 -0.13 -0.04 3.23 3.04 1nr0A1 TRP 607 HD1 -0.22 0.02 -0.32 -0.04 7.22 6.65 1nr0A1 TRP 607 HE1 -0.10 -0.04 -0.21 -0.04 10.20 9.81 1nr0A1 TRP 607 HE3 0.15 -0.00 -0.34 -0.04 7.59 7.35 1nr0A1 TRP 607 HZ2 -0.15 0.11 -0.09 -0.04 7.44 7.28 1nr0A1 TRP 607 HZ3 0.17 -0.01 -0.12 -0.04 7.13 7.13 1nr0A1 TRP 607 HH2 -0.05 0.12 -0.04 -0.04 7.19 7.18 1nr0A1 ASN 608 H 0.17 0.74 0.38 -0.55 8.53 9.28 1nr0A1 ASN 608 HA 0.06 0.20 0.92 -0.75 4.76 5.18 1nr0A1 ASN 608 HB2 0.03 -0.03 0.07 -0.04 2.88 2.91 1nr0A1 ASN 608 HB3 0.06 -0.01 0.20 -0.04 2.79 3.00 1nr0A1 ASN 608 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.85 1nr0A1 ASN 608 HD22 0.02 0.00 -0.10 -0.04 7.74 7.62 1nr0A1 VAL 609 H 0.02 0.71 0.19 -0.55 8.24 8.61 1nr0A1 VAL 609 HA 0.06 0.34 1.09 -0.75 4.13 4.87 1nr0A1 VAL 609 HB -0.05 -0.10 0.07 -0.04 2.12 2.00 1nr0A1 VAL 609 HG13 -0.02 0.07 -0.02 -0.04 0.97 0.95 1nr0A1 VAL 609 HG23 -0.07 -0.02 -0.34 -0.04 0.95 0.49 1nr0A1 PRO 610 HA -0.16 0.01 0.52 -0.51 4.44 4.30 1nr0A1 PRO 610 HB2 0.03 -0.06 0.02 -0.04 2.28 2.23 1nr0A1 PRO 610 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1nr0A1 PRO 610 HG2 0.01 0.08 0.00 -0.04 2.03 2.08 1nr0A1 PRO 610 HG3 0.00 0.05 -0.03 -0.04 2.03 2.02 1nr0A1 PRO 610 HD2 0.03 0.37 0.10 -0.04 3.68 4.14 1nr0A1 PRO 610 HD3 0.01 0.03 -0.17 -0.04 3.65 3.47 1nr0A1 PHE 611 H 0.01 0.08 0.06 -0.55 8.34 7.94 1nr0A1 PHE 611 HA 0.07 0.18 0.39 -0.75 4.62 4.51 1nr0A1 PHE 611 HB2 0.05 -0.01 0.09 -0.04 3.15 3.24 1nr0A1 PHE 611 HB3 0.05 0.01 0.06 -0.04 3.06 3.14 1nr0A1 PHE 611 HD2 0.07 0.01 0.01 -0.04 7.28 7.33 1nr0A1 PHE 611 HE2 0.07 -0.06 -0.00 -0.04 7.38 7.34 1nr0A1 PHE 611 HZ 0.07 -0.11 0.01 -0.04 7.32 7.25