============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. PHE 20 1.000 124.280 6.190 60.740 -99.200 -91.000 HIS 28 0.900 127.790 -9.424 57.459 -99.200 -91.000 TYR 36 0.840 111.158 2.980 50.760 -99.200 -91.000 HIS 44 0.900 118.801 16.665 48.740 -99.200 -91.000 PHE 45 1.000 127.385 13.147 49.242 -99.200 -91.000 HIS 56 0.900 133.351 39.300 42.567 -99.200 -91.000 HIS 58 0.900 136.566 31.479 49.390 -99.200 -91.000 PHE 63 1.000 120.674 37.563 56.434 -99.200 -91.000 TYR 65 0.840 121.104 48.720 61.830 -99.200 -91.000 PHE 66 1.000 121.297 53.469 54.240 -99.200 -91.000 PHE 81 1.000 119.005 56.544 49.870 -99.200 -91.000 PHE 94 1.000 131.759 42.199 53.550 -99.200 -91.000 PHE 113 1.000 130.941 46.655 51.528 -99.200 -91.000 PHE 117 1.000 121.141 48.723 50.733 -99.200 -91.000 TYR 118 0.840 116.179 41.562 52.075 -99.200 -91.000 TRP 126 1.040 123.305 50.735 46.424 -99.200 -91.000 TRP6 126 1.020 123.700 52.154 48.265 -99.200 -91.000 TYR 128 0.840 128.046 50.215 45.489 -99.200 -91.000 PHE 134 1.000 136.389 45.121 37.267 -99.200 -91.000 PHE 135 1.000 141.549 44.455 37.255 -99.200 -91.000 PHE 142 1.000 133.362 40.280 33.859 -99.200 -91.000 HIS 144 0.900 138.078 38.200 24.794 -99.200 -91.000 PHE 145 1.000 140.388 41.452 34.313 -99.200 -91.000 HIS 147 0.900 137.314 33.075 29.469 -99.200 -91.000 PHE 163 1.000 147.402 39.349 36.756 -99.200 -91.000 TRP 164 1.040 151.832 40.635 34.813 -99.200 -91.000 TRP6 164 1.020 151.197 42.799 35.499 -99.200 -91.000 PHE 166 1.000 142.403 41.720 29.009 -99.200 -91.000 HIS 177 0.900 142.774 55.159 38.862 -99.200 -91.000 PHE 183 1.000 149.886 43.103 40.689 -99.200 -91.000 TYR 192 0.840 135.825 39.315 53.080 -99.200 -91.000 HIS 196 0.900 137.555 52.928 52.770 -99.200 -91.000 TYR 198 0.840 136.207 53.027 47.009 -99.200 -91.000 HIS 201 0.900 129.892 50.380 36.678 -99.200 -91.000 TYR 203 0.840 124.962 52.633 39.929 -99.200 -91.000 TRP 205 1.040 121.422 57.396 43.121 -99.200 -91.000 TRP6 205 1.020 122.152 57.392 45.352 -99.200 -91.000 TRP 212 1.040 118.754 64.586 35.403 -99.200 -91.000 TRP6 212 1.020 120.822 63.914 34.510 -99.200 -91.000 HIS 213 0.900 122.149 66.604 41.694 -99.200 -91.000 TYR 214 0.840 125.692 62.459 34.713 -99.200 -91.000 HIS 218 0.900 133.690 57.734 47.167 -99.200 -91.000 TYR 243 0.840 143.187 36.168 59.070 -99.200 -91.000 PHE 249 1.000 129.814 32.377 62.831 -99.200 -91.000 TYR 257 0.840 126.574 43.314 66.731 -99.200 -91.000 TRP 260 1.040 132.182 48.979 55.652 -99.200 -91.000 TRP6 260 1.020 131.558 46.973 56.714 -99.200 -91.000 TYR 263 0.840 131.265 59.764 54.163 -99.200 -91.000 PHE 277 1.000 137.467 62.478 35.128 -99.200 -91.000 PHE 280 1.000 127.829 58.825 30.251 -99.200 -91.000 TRP 286 1.040 133.105 61.565 39.120 -99.200 -91.000 TRP6 286 1.020 130.876 61.696 39.847 -99.200 -91.000 PHE 291 1.000 133.095 67.547 40.709 -99.200 -91.000 PHE 308 1.000 128.884 30.279 52.857 -99.200 -91.000 PHE 309 1.000 123.140 25.309 48.740 -99.200 -91.000 PHE 317 1.000 124.118 39.981 47.152 -99.200 -91.000 TYR 325 0.840 111.551 58.785 42.925 -99.200 -91.000 PHE 339 1.000 122.063 39.190 29.265 -99.200 -91.000 TYR 341 0.840 126.371 41.296 38.175 -99.200 -91.000 HIS 345 0.900 121.376 36.760 40.073 -99.200 -91.000 TYR 347 0.840 124.254 27.447 34.177 -99.200 -91.000 PHE 353 1.000 116.627 35.135 40.033 -99.200 -91.000 HIS 354 0.900 111.129 35.149 41.004 -99.200 -91.000 TYR 362 0.840 111.722 41.690 54.760 -99.200 -91.000 PHE 366 1.000 106.721 37.483 41.340 -99.200 -91.000 PHE 367 1.000 99.334 40.639 41.442 -99.200 -91.000 PHE 382 1.000 101.872 36.022 41.720 -99.200 -91.000 TYR 388 0.840 93.650 38.037 30.469 -99.200 -91.000 TYR 395 0.840 95.240 43.330 36.977 -99.200 -91.000 TYR 397 0.840 99.640 48.693 36.175 -99.200 -91.000 HIS 407 0.900 114.211 62.082 34.894 -99.200 -91.000 TRP 411 1.040 120.887 58.908 25.487 -99.200 -91.000 TRP6 411 1.020 122.987 59.243 26.506 -99.200 -91.000 TYR 418 0.840 133.730 54.291 20.896 -99.200 -91.000 HIS 419 0.900 138.602 47.998 21.131 -99.200 -91.000 TRP 420 1.040 135.957 54.975 25.711 -99.200 -91.000 TRP6 420 1.020 134.541 55.331 27.548 -99.200 -91.000 PHE 429 1.000 149.064 54.805 30.259 -99.200 -91.000 TYR 436 0.840 155.049 55.550 42.200 -99.200 -91.000 TYR 451 0.840 158.671 41.673 47.767 -99.200 -91.000 HIS 456 0.900 151.286 38.318 39.060 -99.200 -91.000 TYR 469 0.840 160.656 44.629 33.586 -99.200 -91.000 PHE 472 1.000 153.094 48.468 36.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4eA1 ASP 15 HA -0.00 -0.04 0.11 -0.75 4.63 3.95 1a4eA1 ASP 15 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 1a4eA1 ASP 15 HB3 -0.01 -0.14 0.11 -0.04 2.70 2.62 1a4eA1 VAL 16 H -0.00 0.07 0.05 -0.55 8.24 7.81 1a4eA1 VAL 16 HA -0.00 0.02 0.45 -0.75 4.13 3.85 1a4eA1 VAL 16 HB -0.00 -0.02 0.08 -0.04 2.12 2.13 1a4eA1 VAL 16 HG13 -0.00 0.04 -0.13 -0.04 0.97 0.84 1a4eA1 VAL 16 HG23 0.00 -0.00 0.02 -0.04 0.95 0.94 1a4eA1 ARG 17 H -0.01 0.13 0.18 -0.55 8.46 8.21 1a4eA1 ARG 17 HA -0.01 0.08 0.51 -0.75 4.34 4.17 1a4eA1 ARG 17 HB2 -0.01 -0.11 0.06 -0.04 1.90 1.80 1a4eA1 ARG 17 HB3 -0.01 0.13 0.14 -0.04 1.80 2.01 1a4eA1 ARG 17 HG2 -0.01 0.12 0.11 -0.04 1.67 1.85 1a4eA1 ARG 17 HG3 -0.01 -0.11 0.12 -0.04 1.67 1.63 1a4eA1 ARG 17 HD2 -0.01 0.17 0.05 -0.04 3.22 3.39 1a4eA1 ARG 17 HD3 -0.01 -0.16 -0.03 -0.04 3.22 2.98 1a4eA1 GLU 18 H -0.01 0.16 0.19 -0.55 8.60 8.39 1a4eA1 GLU 18 HA -0.01 0.14 0.33 -0.75 4.29 4.00 1a4eA1 GLU 18 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.10 1a4eA1 GLU 18 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1a4eA1 GLU 18 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 1a4eA1 GLU 18 HG3 -0.01 0.02 0.13 -0.04 2.34 2.44 1a4eA1 ASP 19 H -0.01 0.05 -0.16 -0.55 8.40 7.73 1a4eA1 ASP 19 HA -0.01 0.15 0.57 -0.75 4.63 4.59 1a4eA1 ASP 19 HB2 -0.01 0.03 0.09 -0.04 2.71 2.79 1a4eA1 ASP 19 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.71 1a4eA1 ARG 20 H -0.01 0.33 -0.47 -0.55 8.46 7.76 1a4eA1 ARG 20 HA -0.01 0.08 0.21 -0.75 4.34 3.86 1a4eA1 ARG 20 HB2 -0.01 0.07 -0.31 -0.04 1.90 1.61 1a4eA1 ARG 20 HB3 -0.01 -0.05 0.12 -0.04 1.80 1.81 1a4eA1 ARG 20 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 1a4eA1 ARG 20 HG3 -0.00 0.13 -0.20 -0.04 1.67 1.55 1a4eA1 ARG 20 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1a4eA1 ARG 20 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1a4eA1 VAL 21 H -0.01 -0.03 -0.30 -0.55 8.24 7.35 1a4eA1 VAL 21 HA -0.02 0.07 0.51 -0.75 4.13 3.93 1a4eA1 VAL 21 HB -0.01 -0.06 0.02 -0.04 2.12 2.03 1a4eA1 VAL 21 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 1a4eA1 VAL 21 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1a4eA1 VAL 22 H -0.03 0.15 0.21 -0.55 8.24 8.02 1a4eA1 VAL 22 HA -0.03 0.09 0.66 -0.75 4.13 4.10 1a4eA1 VAL 22 HB -0.06 -0.02 0.17 -0.04 2.12 2.17 1a4eA1 VAL 22 HG13 -0.06 -0.00 -0.06 -0.04 0.97 0.81 1a4eA1 VAL 22 HG23 -0.04 0.03 0.04 -0.04 0.95 0.93 1a4eA1 THR 23 H -0.02 0.24 0.19 -0.55 8.28 8.13 1a4eA1 THR 23 HA -0.01 0.09 0.75 -0.75 4.39 4.46 1a4eA1 THR 23 HB -0.00 -0.16 -0.46 -0.04 4.32 3.66 1a4eA1 THR 23 HG23 -0.01 0.05 -0.34 -0.04 1.22 0.87 1a4eA1 ASN 24 H 0.01 0.41 0.08 -0.55 8.53 8.48 1a4eA1 ASN 24 HA 0.00 0.20 0.69 -0.75 4.76 4.91 1a4eA1 ASN 24 HB2 0.06 -0.07 0.18 -0.04 2.88 3.01 1a4eA1 ASN 24 HB3 0.05 0.06 0.08 -0.04 2.79 2.95 1a4eA1 ASN 24 HD21 0.11 0.01 -0.03 -0.04 7.03 7.08 1a4eA1 ASN 24 HD22 0.23 -0.01 -0.02 -0.04 7.74 7.89 1a4eA1 SER 25 H 0.02 0.13 0.12 -0.55 8.46 8.18 1a4eA1 SER 25 HA -0.02 0.17 0.34 -0.75 4.49 4.22 1a4eA1 SER 25 HB2 0.02 -0.07 0.11 -0.04 3.95 3.96 1a4eA1 SER 25 HB3 0.01 0.07 0.00 -0.04 3.93 3.97 1a4eA1 THR 26 H 0.01 -0.01 -0.23 -0.55 8.28 7.51 1a4eA1 THR 26 HA -0.01 0.29 0.75 -0.75 4.39 4.67 1a4eA1 THR 26 HB -0.02 0.05 0.16 -0.04 4.32 4.47 1a4eA1 THR 26 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1a4eA1 GLY 27 H -0.00 0.41 -0.56 -0.55 8.43 7.74 1a4eA1 GLY 27 HA2 -0.01 0.08 0.18 -0.51 4.01 3.76 1a4eA1 GLY 27 HA3 -0.01 0.09 0.26 -0.51 4.01 3.85 1a4eA1 ASN 28 H 0.01 -0.07 -0.44 -0.55 8.53 7.48 1a4eA1 ASN 28 HA 0.01 0.18 0.51 -0.75 4.76 4.71 1a4eA1 ASN 28 HB2 0.06 -0.13 0.03 -0.04 2.88 2.79 1a4eA1 ASN 28 HB3 0.04 0.07 0.01 -0.04 2.79 2.87 1a4eA1 ASN 28 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1a4eA1 ASN 28 HD22 -0.00 0.06 -0.08 -0.04 7.74 7.68 1a4eA1 PRO 29 HA -0.01 0.15 0.43 -0.51 4.44 4.51 1a4eA1 PRO 29 HB2 -0.00 -0.05 0.01 -0.04 2.28 2.20 1a4eA1 PRO 29 HB3 -0.01 0.07 0.02 -0.04 2.02 2.06 1a4eA1 PRO 29 HG2 -0.00 -0.00 0.07 -0.04 2.03 2.05 1a4eA1 PRO 29 HG3 -0.00 0.11 0.04 -0.04 2.03 2.14 1a4eA1 PRO 29 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1a4eA1 PRO 29 HD3 0.00 0.21 0.33 -0.04 3.65 4.16 1a4eA1 ILE 30 H -0.02 0.66 0.31 -0.55 8.25 8.65 1a4eA1 ILE 30 HA -0.02 0.01 0.74 -0.75 4.18 4.16 1a4eA1 ILE 30 HB -0.05 0.10 -0.03 -0.04 1.89 1.88 1a4eA1 ILE 30 HG12 -0.01 -0.05 -0.09 -0.04 1.49 1.30 1a4eA1 ILE 30 HG13 -0.01 -0.00 -0.19 -0.04 1.21 0.97 1a4eA1 ILE 30 HG23 -0.07 -0.04 -0.20 -0.04 0.93 0.58 1a4eA1 ILE 30 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.60 1a4eA1 ASN 31 H -0.03 0.12 0.10 -0.55 8.53 8.18 1a4eA1 ASN 31 HA -0.03 0.20 0.63 -0.75 4.76 4.81 1a4eA1 ASN 31 HB2 -0.02 0.01 0.10 -0.04 2.88 2.93 1a4eA1 ASN 31 HB3 -0.02 0.03 0.02 -0.04 2.79 2.78 1a4eA1 ASN 31 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.93 1a4eA1 ASN 31 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1a4eA1 GLU 32 H -0.06 0.18 -0.13 -0.55 8.60 8.05 1a4eA1 GLU 32 HA -0.07 0.20 0.56 -0.75 4.29 4.24 1a4eA1 GLU 32 HB2 -0.03 0.04 -0.22 -0.04 2.09 1.84 1a4eA1 GLU 32 HB3 -0.04 -0.12 0.03 -0.04 1.99 1.82 1a4eA1 GLU 32 HG2 -0.02 0.11 0.12 -0.04 2.34 2.50 1a4eA1 GLU 32 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 1a4eA1 PRO 33 HA -0.30 0.10 0.28 -0.51 4.44 4.01 1a4eA1 PRO 33 HB2 -1.49 0.06 -0.04 -0.04 2.28 0.77 1a4eA1 PRO 33 HB3 -0.45 0.06 0.09 -0.04 2.02 1.68 1a4eA1 PRO 33 HG2 -0.27 -0.06 0.09 -0.04 2.03 1.76 1a4eA1 PRO 33 HG3 -0.22 0.08 0.07 -0.04 2.03 1.92 1a4eA1 PRO 33 HD2 -0.10 0.10 0.21 -0.04 3.68 3.84 1a4eA1 PRO 33 HD3 -0.15 0.20 0.11 -0.04 3.65 3.77 1a4eA1 PHE 34 H -0.10 0.02 -0.14 -0.55 8.34 7.58 1a4eA1 PHE 34 HA -0.03 0.30 0.95 -0.75 4.62 5.08 1a4eA1 PHE 34 HB2 -0.02 -0.03 -0.00 -0.04 3.15 3.06 1a4eA1 PHE 34 HB3 -0.02 0.02 0.08 -0.04 3.06 3.09 1a4eA1 PHE 34 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.20 1a4eA1 PHE 34 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1a4eA1 PHE 34 HZ -0.01 0.02 -0.03 -0.04 7.32 7.25 1a4eA1 VAL 35 H 0.01 0.07 -0.16 -0.55 8.24 7.61 1a4eA1 VAL 35 HA 0.03 0.05 0.33 -0.75 4.13 3.79 1a4eA1 VAL 35 HB -0.02 0.02 -0.07 -0.04 2.12 2.01 1a4eA1 VAL 35 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1a4eA1 VAL 35 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.89 1a4eA1 THR 36 H -0.00 0.24 0.21 -0.55 8.28 8.18 1a4eA1 THR 36 HA -0.03 0.06 0.69 -0.75 4.39 4.35 1a4eA1 THR 36 HB -0.02 -0.01 0.08 -0.04 4.32 4.34 1a4eA1 THR 36 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1a4eA1 GLN 37 H -0.05 0.06 0.10 -0.55 8.47 8.04 1a4eA1 GLN 37 HA -0.04 0.13 0.67 -0.75 4.36 4.37 1a4eA1 GLN 37 HB2 -0.05 -0.09 0.12 -0.04 2.15 2.09 1a4eA1 GLN 37 HB3 -0.03 0.04 -0.04 -0.04 2.02 1.95 1a4eA1 GLN 37 HG2 -0.04 0.07 0.00 -0.04 2.40 2.38 1a4eA1 GLN 37 HG3 -0.07 -0.03 -0.02 -0.04 2.39 2.23 1a4eA1 GLN 37 HE21 -0.11 0.05 -0.04 -0.04 6.97 6.82 1a4eA1 GLN 37 HE22 -0.15 -0.03 -0.00 -0.04 7.69 7.46 1a4eA1 ARG 38 H -0.03 0.32 0.23 -0.55 8.46 8.43 1a4eA1 ARG 38 HA -0.01 0.15 0.57 -0.75 4.34 4.29 1a4eA1 ARG 38 HB2 -0.01 0.09 -0.42 -0.04 1.90 1.51 1a4eA1 ARG 38 HB3 -0.02 -0.01 -0.41 -0.04 1.80 1.32 1a4eA1 ARG 38 HG2 -0.04 -0.13 -0.05 -0.04 1.67 1.41 1a4eA1 ARG 38 HG3 -0.05 0.09 -0.68 -0.04 1.67 0.99 1a4eA1 ARG 38 HD2 -0.10 0.12 -0.14 -0.04 3.22 3.05 1a4eA1 ARG 38 HD3 -0.04 0.00 -0.33 -0.04 3.22 2.82 1a4eA1 ILE 39 H -0.01 0.36 -0.01 -0.55 8.25 8.04 1a4eA1 ILE 39 HA -0.01 0.05 0.72 -0.75 4.18 4.18 1a4eA1 ILE 39 HB -0.00 -0.02 0.18 -0.04 1.89 2.00 1a4eA1 ILE 39 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.49 1a4eA1 ILE 39 HG13 -0.00 0.00 0.02 -0.04 1.21 1.20 1a4eA1 ILE 39 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1a4eA1 ILE 39 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1a4eA1 GLY 40 H -0.02 0.13 0.18 -0.55 8.43 8.17 1a4eA1 GLY 40 HA2 -0.03 0.04 0.32 -0.51 4.01 3.84 1a4eA1 GLY 40 HA3 -0.02 0.02 0.50 -0.51 4.01 4.00 1a4eA1 GLU 41 H -0.09 0.08 0.16 -0.55 8.60 8.21 1a4eA1 GLU 41 HA -0.19 0.22 0.76 -0.75 4.29 4.33 1a4eA1 GLU 41 HB2 -0.28 -0.03 0.08 -0.04 2.09 1.83 1a4eA1 GLU 41 HB3 -0.53 0.05 0.04 -0.04 1.99 1.51 1a4eA1 GLU 41 HG2 -0.11 0.06 -0.04 -0.04 2.34 2.21 1a4eA1 GLU 41 HG3 -0.08 -0.08 -0.01 -0.04 2.34 2.13 1a4eA1 HIS 42 H -0.06 -0.01 0.01 -0.55 8.41 7.81 1a4eA1 HIS 42 HA -0.01 0.27 0.78 -0.75 4.63 4.92 1a4eA1 HIS 42 HB2 -0.00 -0.06 0.06 -0.04 3.26 3.22 1a4eA1 HIS 42 HB3 -0.01 0.03 0.18 -0.04 3.20 3.35 1a4eA1 HIS 42 HD2 -0.00 -0.04 -0.06 -0.04 6.97 6.81 1a4eA1 HIS 42 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1a4eA1 GLY 43 H -0.01 0.21 -0.21 -0.55 8.43 7.88 1a4eA1 GLY 43 HA2 0.03 0.10 0.72 -0.51 4.01 4.36 1a4eA1 GLY 43 HA3 0.01 0.12 0.41 -0.51 4.01 4.03 1a4eA1 PRO 44 HA 0.01 0.07 0.48 -0.51 4.44 4.48 1a4eA1 PRO 44 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1a4eA1 PRO 44 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1a4eA1 PRO 44 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1a4eA1 PRO 44 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1a4eA1 PRO 44 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 1a4eA1 PRO 44 HD3 0.01 0.11 0.27 -0.04 3.65 4.00 1a4eA1 LEU 45 H 0.00 0.09 0.17 -0.55 8.37 8.09 1a4eA1 LEU 45 HA -0.01 0.21 0.61 -0.75 4.35 4.41 1a4eA1 LEU 45 HB2 -0.00 -0.05 0.17 -0.04 1.64 1.72 1a4eA1 LEU 45 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 1a4eA1 LEU 45 HG -0.01 0.03 0.06 -0.04 1.64 1.67 1a4eA1 LEU 45 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.81 1a4eA1 LEU 45 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1a4eA1 LEU 46 H -0.01 0.49 0.25 -0.55 8.37 8.55 1a4eA1 LEU 46 HA 0.00 0.18 0.91 -0.75 4.35 4.68 1a4eA1 LEU 46 HB2 -0.02 0.00 -0.02 -0.04 1.64 1.57 1a4eA1 LEU 46 HB3 -0.00 -0.15 0.00 -0.04 1.64 1.45 1a4eA1 LEU 46 HG -0.01 0.09 -0.21 -0.04 1.64 1.47 1a4eA1 LEU 46 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.66 1a4eA1 LEU 46 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 1a4eA1 LEU 47 H 0.01 0.19 0.15 -0.55 8.37 8.17 1a4eA1 LEU 47 HA 0.02 0.15 0.42 -0.75 4.35 4.18 1a4eA1 LEU 47 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 1a4eA1 LEU 47 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 1a4eA1 LEU 47 HG 0.02 0.03 0.03 -0.04 1.64 1.67 1a4eA1 LEU 47 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1a4eA1 LEU 47 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1a4eA1 GLN 48 H 0.02 0.05 -0.26 -0.55 8.47 7.73 1a4eA1 GLN 48 HA 0.09 0.14 0.36 -0.75 4.36 4.19 1a4eA1 GLN 48 HB2 0.07 0.02 0.12 -0.04 2.15 2.32 1a4eA1 GLN 48 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 1a4eA1 GLN 48 HG2 0.00 -0.08 -0.08 -0.04 2.40 2.20 1a4eA1 GLN 48 HG3 -0.02 0.01 -0.27 -0.04 2.39 2.08 1a4eA1 GLN 48 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 1a4eA1 GLN 48 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1a4eA1 ASP 49 H -0.02 0.38 -0.57 -0.55 8.40 7.64 1a4eA1 ASP 49 HA -0.26 0.06 0.74 -0.75 4.63 4.42 1a4eA1 ASP 49 HB2 -0.07 0.01 0.18 -0.04 2.71 2.79 1a4eA1 ASP 49 HB3 -0.05 0.14 0.27 -0.04 2.70 3.02 1a4eA1 TYR 50 H -0.51 0.43 0.12 -0.55 8.29 7.79 1a4eA1 TYR 50 HA 0.01 0.13 0.44 -0.75 4.56 4.39 1a4eA1 TYR 50 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 1a4eA1 TYR 50 HB3 0.01 0.08 0.07 -0.04 2.98 3.09 1a4eA1 TYR 50 HD2 0.00 0.04 -0.03 -0.04 7.15 7.11 1a4eA1 TYR 50 HE2 -0.00 0.01 0.04 -0.04 6.85 6.85 1a4eA1 ASN 51 H -0.43 0.12 -0.07 -0.55 8.53 7.60 1a4eA1 ASN 51 HA 0.07 0.07 0.52 -0.75 4.76 4.67 1a4eA1 ASN 51 HB2 -0.15 0.00 0.07 -0.04 2.88 2.76 1a4eA1 ASN 51 HB3 -0.04 0.11 0.01 -0.04 2.79 2.82 1a4eA1 ASN 51 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.04 1a4eA1 ASN 51 HD22 -0.13 0.03 0.02 -0.04 7.74 7.61 1a4eA1 LEU 52 H -0.07 0.11 -0.26 -0.55 8.37 7.61 1a4eA1 LEU 52 HA -0.00 0.14 0.49 -0.75 4.35 4.23 1a4eA1 LEU 52 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.70 1a4eA1 LEU 52 HB3 -0.02 0.14 0.15 -0.04 1.64 1.87 1a4eA1 LEU 52 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1a4eA1 LEU 52 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 1a4eA1 LEU 52 HD23 -0.01 0.01 0.02 -0.04 0.89 0.86 1a4eA1 ILE 53 H 0.02 0.31 -0.10 -0.55 8.25 7.93 1a4eA1 ILE 53 HA 0.04 0.04 0.37 -0.75 4.18 3.88 1a4eA1 ILE 53 HB 0.07 0.06 0.14 -0.04 1.89 2.11 1a4eA1 ILE 53 HG12 0.03 0.20 0.12 -0.04 1.49 1.80 1a4eA1 ILE 53 HG13 0.04 0.02 0.02 -0.04 1.21 1.26 1a4eA1 ILE 53 HG23 0.05 0.00 -0.04 -0.04 0.93 0.90 1a4eA1 ILE 53 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1a4eA1 ASP 54 H 0.07 0.44 -0.24 -0.55 8.40 8.13 1a4eA1 ASP 54 HA 0.08 0.03 0.39 -0.75 4.63 4.38 1a4eA1 ASP 54 HB2 0.10 0.05 0.17 -0.04 2.71 2.99 1a4eA1 ASP 54 HB3 0.07 0.10 0.24 -0.04 2.70 3.08 1a4eA1 SER 55 H 0.05 0.42 -0.17 -0.55 8.46 8.22 1a4eA1 SER 55 HA 0.08 0.05 0.45 -0.75 4.49 4.31 1a4eA1 SER 55 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 1a4eA1 SER 55 HB3 0.03 0.08 0.22 -0.04 3.93 4.21 1a4eA1 LEU 56 H 0.05 0.62 0.05 -0.55 8.37 8.54 1a4eA1 LEU 56 HA 0.08 0.02 0.37 -0.75 4.35 4.07 1a4eA1 LEU 56 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 1a4eA1 LEU 56 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1a4eA1 LEU 56 HG 0.01 0.13 0.09 -0.04 1.64 1.82 1a4eA1 LEU 56 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1a4eA1 LEU 56 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 1a4eA1 ALA 57 H 0.09 0.61 -0.21 -0.55 8.40 8.34 1a4eA1 ALA 57 HA 0.07 0.04 0.48 -0.75 4.34 4.17 1a4eA1 ALA 57 HB3 0.06 -0.01 0.07 -0.04 1.41 1.50 1a4eA1 HIS 58 H 0.18 0.45 -0.10 -0.55 8.41 8.40 1a4eA1 HIS 58 HA 0.02 0.08 0.52 -0.75 4.63 4.49 1a4eA1 HIS 58 HB2 0.03 0.05 0.16 -0.04 3.26 3.47 1a4eA1 HIS 58 HB3 0.05 0.04 0.09 -0.04 3.20 3.34 1a4eA1 HIS 58 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 1a4eA1 HIS 58 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 1a4eA1 PHE 59 H 0.27 0.47 -0.15 -0.55 8.34 8.37 1a4eA1 PHE 59 HA 0.04 0.01 0.44 -0.75 4.62 4.35 1a4eA1 PHE 59 HB2 0.04 0.01 0.11 -0.04 3.15 3.28 1a4eA1 PHE 59 HB3 0.02 0.17 0.18 -0.04 3.06 3.39 1a4eA1 PHE 59 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 1a4eA1 PHE 59 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1a4eA1 PHE 59 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 1a4eA1 ASN 60 H 0.14 0.39 -0.22 -0.55 8.53 8.29 1a4eA1 ASN 60 HA -0.11 -0.00 0.42 -0.75 4.76 4.32 1a4eA1 ASN 60 HB2 0.03 0.14 0.16 -0.04 2.88 3.17 1a4eA1 ASN 60 HB3 0.00 -0.05 0.10 -0.04 2.79 2.80 1a4eA1 ASN 60 HD21 0.08 -0.08 -0.01 -0.04 7.03 6.98 1a4eA1 ASN 60 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 1a4eA1 ARG 61 H -0.15 0.31 -0.77 -0.55 8.46 7.29 1a4eA1 ARG 61 HA -0.13 0.16 0.81 -0.75 4.34 4.42 1a4eA1 ARG 61 HB2 -0.27 0.06 0.11 -0.04 1.90 1.75 1a4eA1 ARG 61 HB3 -0.19 -0.03 0.16 -0.04 1.80 1.71 1a4eA1 ARG 61 HG2 -0.07 0.00 -0.04 -0.04 1.67 1.52 1a4eA1 ARG 61 HG3 -0.07 -0.06 -0.32 -0.04 1.67 1.17 1a4eA1 ARG 61 HD2 -0.06 0.05 -0.05 -0.04 3.22 3.12 1a4eA1 ARG 61 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.06 1a4eA1 GLU 62 H -0.26 0.33 -0.11 -0.55 8.60 8.02 1a4eA1 GLU 62 HA -0.25 0.07 0.46 -0.75 4.29 3.81 1a4eA1 GLU 62 HB2 -0.31 0.02 0.12 -0.04 2.09 1.87 1a4eA1 GLU 62 HB3 -0.26 -0.10 0.03 -0.04 1.99 1.62 1a4eA1 GLU 62 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.21 1a4eA1 GLU 62 HG3 -0.19 0.18 0.22 -0.04 2.34 2.51 1a4eA1 ASN 63 H -0.14 0.08 -0.19 -0.55 8.53 7.73 1a4eA1 ASN 63 HA 0.02 0.09 0.71 -0.75 4.76 4.83 1a4eA1 ASN 63 HB2 -0.05 -0.01 0.02 -0.04 2.88 2.80 1a4eA1 ASN 63 HB3 0.01 0.11 -0.03 -0.04 2.79 2.83 1a4eA1 ASN 63 HD21 -0.10 -0.04 -0.02 -0.04 7.03 6.83 1a4eA1 ASN 63 HD22 -0.08 0.02 -0.01 -0.04 7.74 7.63 1a4eA1 ILE 64 H 0.17 0.10 0.16 -0.55 8.25 8.13 1a4eA1 ILE 64 HA 0.00 0.17 0.76 -0.75 4.18 4.36 1a4eA1 ILE 64 HB -0.00 0.25 0.14 -0.04 1.89 2.24 1a4eA1 ILE 64 HG12 0.30 -0.13 0.04 -0.04 1.49 1.66 1a4eA1 ILE 64 HG13 0.07 0.00 -0.15 -0.04 1.21 1.10 1a4eA1 ILE 64 HG23 0.11 -0.01 -0.04 -0.04 0.93 0.95 1a4eA1 ILE 64 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.63 1a4eA1 PRO 65 HA 0.04 -0.07 0.52 -0.51 4.44 4.41 1a4eA1 PRO 65 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 1a4eA1 PRO 65 HB3 0.11 -0.04 0.08 -0.04 2.02 2.13 1a4eA1 PRO 65 HG2 -0.32 0.04 0.03 -0.04 2.03 1.74 1a4eA1 PRO 65 HG3 -0.04 -0.03 0.04 -0.04 2.03 1.96 1a4eA1 PRO 65 HD2 -0.13 0.30 0.26 -0.04 3.68 4.07 1a4eA1 PRO 65 HD3 -0.09 0.12 0.21 -0.04 3.65 3.84 1a4eA1 GLN 66 H 0.06 -0.02 0.17 -0.55 8.47 8.13 1a4eA1 GLN 66 HA 0.06 0.15 0.61 -0.75 4.36 4.43 1a4eA1 GLN 66 HB2 0.08 0.04 0.13 -0.04 2.15 2.35 1a4eA1 GLN 66 HB3 0.07 -0.06 0.15 -0.04 2.02 2.15 1a4eA1 GLN 66 HG2 0.05 -0.07 0.10 -0.04 2.40 2.44 1a4eA1 GLN 66 HG3 0.06 0.22 -0.21 -0.04 2.39 2.41 1a4eA1 GLN 66 HE21 0.02 -0.14 0.06 -0.04 6.97 6.88 1a4eA1 GLN 66 HE22 0.03 0.10 -0.02 -0.04 7.69 7.76 1a4eA1 ARG 67 H 0.07 0.15 0.09 -0.55 8.46 8.22 1a4eA1 ARG 67 HA 0.05 0.02 0.30 -0.75 4.34 3.96 1a4eA1 ARG 67 HB2 0.10 -0.03 -0.37 -0.04 1.90 1.56 1a4eA1 ARG 67 HB3 0.08 0.16 -0.15 -0.04 1.80 1.84 1a4eA1 ARG 67 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.62 1a4eA1 ARG 67 HG3 0.05 -0.01 0.04 -0.04 1.67 1.71 1a4eA1 ARG 67 HD2 0.10 0.27 -0.10 -0.04 3.22 3.45 1a4eA1 ARG 67 HD3 0.08 -0.09 -0.07 -0.04 3.22 3.10 1a4eA1 ASN 68 H 0.04 0.17 0.05 -0.55 8.53 8.24 1a4eA1 ASN 68 HA 0.06 0.07 0.77 -0.75 4.76 4.90 1a4eA1 ASN 68 HB2 0.04 0.10 -0.10 -0.04 2.88 2.88 1a4eA1 ASN 68 HB3 0.03 -0.04 0.16 -0.04 2.79 2.90 1a4eA1 ASN 68 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 1a4eA1 ASN 68 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1a4eA1 PRO 69 HA 0.07 0.15 0.22 -0.51 4.44 4.37 1a4eA1 PRO 69 HB2 0.10 0.01 0.14 -0.04 2.28 2.49 1a4eA1 PRO 69 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 1a4eA1 PRO 69 HG2 0.38 -0.02 -0.02 -0.04 2.03 2.33 1a4eA1 PRO 69 HG3 0.04 -0.02 -0.06 -0.04 2.03 1.95 1a4eA1 PRO 69 HD2 0.33 0.07 0.05 -0.04 3.68 4.09 1a4eA1 PRO 69 HD3 0.36 0.12 0.35 -0.04 3.65 4.44 1a4eA1 HIS 70 H 0.03 0.49 0.19 -0.55 8.41 8.57 1a4eA1 HIS 70 HA 0.10 0.22 0.29 -0.75 4.63 4.49 1a4eA1 HIS 70 HB2 0.07 0.19 -0.05 -0.04 3.26 3.44 1a4eA1 HIS 70 HB3 0.07 -0.03 0.11 -0.04 3.20 3.31 1a4eA1 HIS 70 HD2 0.15 -0.06 -0.32 -0.04 6.97 6.70 1a4eA1 HIS 70 HE1 0.15 -0.07 -0.24 -0.04 7.75 7.55 1a4eA1 ALA 71 H 0.11 0.13 -0.24 -0.55 8.40 7.85 1a4eA1 ALA 71 HA 0.11 -0.00 0.30 -0.75 4.34 4.00 1a4eA1 ALA 71 HB3 0.10 0.07 -0.03 -0.04 1.41 1.51 1a4eA1 HIS 72 H 0.20 0.07 -0.31 -0.55 8.41 7.83 1a4eA1 HIS 72 HA 0.13 0.14 0.68 -0.75 4.63 4.82 1a4eA1 HIS 72 HB2 0.07 0.20 -0.16 -0.04 3.26 3.33 1a4eA1 HIS 72 HB3 0.09 -0.17 -0.04 -0.04 3.20 3.04 1a4eA1 HIS 72 HD2 0.11 -0.09 -0.29 -0.04 6.97 6.66 1a4eA1 HIS 72 HE1 0.04 -0.12 -0.03 -0.04 7.75 7.60 1a4eA1 GLY 73 H -0.11 0.26 0.23 -0.55 8.43 8.27 1a4eA1 GLY 73 HA2 -0.01 -0.03 0.69 -0.51 4.01 4.15 1a4eA1 GLY 73 HA3 0.03 0.20 0.30 -0.51 4.01 4.03 1a4eA1 SER 74 H 0.02 0.68 0.32 -0.55 8.46 8.93 1a4eA1 SER 74 HA 0.38 0.13 0.86 -0.75 4.49 5.10 1a4eA1 SER 74 HB2 0.20 -0.03 -0.04 -0.04 3.95 4.05 1a4eA1 SER 74 HB3 0.26 0.02 0.08 -0.04 3.93 4.26 1a4eA1 GLY 75 H 0.18 0.21 0.25 -0.55 8.43 8.53 1a4eA1 GLY 75 HA2 -0.15 0.27 1.05 -0.51 4.01 4.67 1a4eA1 GLY 75 HA3 -0.14 0.03 0.33 -0.51 4.01 3.71 1a4eA1 ALA 76 H -0.23 0.66 0.38 -0.55 8.40 8.66 1a4eA1 ALA 76 HA -0.01 0.06 0.59 -0.75 4.34 4.22 1a4eA1 ALA 76 HB3 0.09 0.03 -0.03 -0.04 1.41 1.45 1a4eA1 PHE 77 H 0.20 0.64 0.32 -0.55 8.34 8.94 1a4eA1 PHE 77 HA 0.02 0.22 1.10 -0.75 4.62 5.21 1a4eA1 PHE 77 HB2 0.02 0.00 0.09 -0.04 3.15 3.21 1a4eA1 PHE 77 HB3 0.04 0.03 0.14 -0.04 3.06 3.23 1a4eA1 PHE 77 HD2 0.06 0.10 -0.11 -0.04 7.28 7.29 1a4eA1 PHE 77 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.28 1a4eA1 PHE 77 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 1a4eA1 GLY 78 H 0.22 0.60 0.34 -0.55 8.43 9.05 1a4eA1 GLY 78 HA2 0.14 -0.06 0.52 -0.51 4.01 4.09 1a4eA1 GLY 78 HA3 0.06 0.26 0.70 -0.51 4.01 4.51 1a4eA1 TYR 79 H -0.16 0.59 0.38 -0.55 8.29 8.55 1a4eA1 TYR 79 HA 0.17 0.15 0.81 -0.75 4.56 4.93 1a4eA1 TYR 79 HB2 0.11 0.06 -0.01 -0.04 3.06 3.18 1a4eA1 TYR 79 HB3 0.09 0.02 -0.16 -0.04 2.98 2.89 1a4eA1 TYR 79 HD2 0.03 0.03 -0.35 -0.04 7.15 6.81 1a4eA1 TYR 79 HE2 0.00 0.00 -0.12 -0.04 6.85 6.70 1a4eA1 PHE 80 H 0.43 0.66 0.35 -0.55 8.34 9.23 1a4eA1 PHE 80 HA 0.14 0.38 1.06 -0.75 4.62 5.45 1a4eA1 PHE 80 HB2 0.36 -0.02 0.00 -0.04 3.15 3.45 1a4eA1 PHE 80 HB3 0.14 -0.02 0.13 -0.04 3.06 3.27 1a4eA1 PHE 80 HD2 0.06 0.01 -0.21 -0.04 7.28 7.09 1a4eA1 PHE 80 HE2 0.22 -0.01 -0.24 -0.04 7.38 7.31 1a4eA1 PHE 80 HZ 0.30 -0.04 -0.27 -0.04 7.32 7.27 1a4eA1 GLU 81 H -0.57 0.50 0.32 -0.55 8.60 8.30 1a4eA1 GLU 81 HA -0.11 0.36 0.88 -0.75 4.29 4.66 1a4eA1 GLU 81 HB2 0.27 0.01 -0.20 -0.04 2.09 2.13 1a4eA1 GLU 81 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.88 1a4eA1 GLU 81 HG2 -0.04 0.05 -0.34 -0.04 2.34 1.96 1a4eA1 GLU 81 HG3 0.00 0.10 -0.24 -0.04 2.34 2.16 1a4eA1 VAL 82 H -0.11 0.53 0.17 -0.55 8.24 8.28 1a4eA1 VAL 82 HA -0.09 0.08 0.69 -0.75 4.13 4.05 1a4eA1 VAL 82 HB 0.06 -0.12 0.35 -0.04 2.12 2.37 1a4eA1 VAL 82 HG13 0.13 0.00 -0.09 -0.04 0.97 0.96 1a4eA1 VAL 82 HG23 0.36 0.02 0.11 -0.04 0.95 1.40 1a4eA1 THR 83 H -0.03 0.42 0.55 -0.55 8.28 8.67 1a4eA1 THR 83 HA -0.01 0.15 0.99 -0.75 4.39 4.77 1a4eA1 THR 83 HB -0.00 -0.02 0.01 -0.04 4.32 4.27 1a4eA1 THR 83 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1a4eA1 ASP 84 H 0.03 0.50 0.21 -0.55 8.40 8.59 1a4eA1 ASP 84 HA 0.02 0.14 0.87 -0.75 4.63 4.91 1a4eA1 ASP 84 HB2 0.03 0.21 -0.09 -0.04 2.71 2.82 1a4eA1 ASP 84 HB3 0.03 -0.02 0.06 -0.04 2.70 2.72 1a4eA1 ASP 85 H 0.03 0.12 0.14 -0.55 8.40 8.14 1a4eA1 ASP 85 HA 0.04 0.13 0.66 -0.75 4.63 4.71 1a4eA1 ASP 85 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 1a4eA1 ASP 85 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 1a4eA1 ILE 86 H 0.03 0.28 0.19 -0.55 8.25 8.20 1a4eA1 ILE 86 HA 0.02 0.20 0.65 -0.75 4.18 4.29 1a4eA1 ILE 86 HB 0.01 -0.09 0.14 -0.04 1.89 1.91 1a4eA1 ILE 86 HG12 -0.19 0.12 -0.02 -0.04 1.49 1.36 1a4eA1 ILE 86 HG13 -0.13 0.05 -0.14 -0.04 1.21 0.95 1a4eA1 ILE 86 HG23 0.01 0.03 -0.19 -0.04 0.93 0.73 1a4eA1 ILE 86 HD13 -0.67 -0.02 -0.09 -0.04 0.88 0.06 1a4eA1 THR 87 H 0.03 0.14 0.04 -0.55 8.28 7.95 1a4eA1 THR 87 HA 0.04 0.39 0.35 -0.75 4.39 4.42 1a4eA1 THR 87 HB 0.01 0.00 0.06 -0.04 4.32 4.35 1a4eA1 THR 87 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 1a4eA1 ASP 88 H 0.04 0.06 -0.47 -0.55 8.40 7.48 1a4eA1 ASP 88 HA 0.05 0.10 0.60 -0.75 4.63 4.63 1a4eA1 ASP 88 HB2 0.05 0.02 -0.00 -0.04 2.71 2.74 1a4eA1 ASP 88 HB3 0.04 -0.01 -0.00 -0.04 2.70 2.69 1a4eA1 ILE 89 H 0.07 0.40 -0.35 -0.55 8.25 7.82 1a4eA1 ILE 89 HA 0.16 0.13 0.65 -0.75 4.18 4.37 1a4eA1 ILE 89 HB 0.15 0.11 0.04 -0.04 1.89 2.15 1a4eA1 ILE 89 HG12 -0.00 -0.12 -0.18 -0.04 1.49 1.15 1a4eA1 ILE 89 HG13 -0.03 0.02 -0.08 -0.04 1.21 1.07 1a4eA1 ILE 89 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.88 1a4eA1 ILE 89 HD13 -0.35 0.02 -0.16 -0.04 0.88 0.35 1a4eA1 CYS 90 H 0.12 0.45 0.05 -0.55 8.50 8.58 1a4eA1 CYS 90 HA 0.20 0.41 0.75 -0.75 4.58 5.18 1a4eA1 CYS 90 HB2 0.40 -0.00 -0.30 -0.04 2.97 3.03 1a4eA1 CYS 90 HB3 0.10 -0.02 -0.02 -0.04 2.97 2.99 1a4eA1 GLY 91 H -0.12 0.69 0.31 -0.55 8.43 8.78 1a4eA1 GLY 91 HA2 -0.23 0.12 0.57 -0.51 4.01 3.96 1a4eA1 GLY 91 HA3 -0.93 -0.04 0.27 -0.51 4.01 2.81 1a4eA1 SER 92 H 0.01 0.06 -0.32 -0.55 8.46 7.67 1a4eA1 SER 92 HA 0.11 0.12 0.37 -0.75 4.49 4.34 1a4eA1 SER 92 HB2 -0.29 -0.07 -0.04 -0.04 3.95 3.52 1a4eA1 SER 92 HB3 -0.30 -0.12 -0.03 -0.04 3.93 3.44 1a4eA1 ALA 93 H -0.04 0.19 0.16 -0.55 8.40 8.16 1a4eA1 ALA 93 HA -0.04 0.12 0.35 -0.75 4.34 4.01 1a4eA1 ALA 93 HB3 -0.05 0.01 0.08 -0.04 1.41 1.42 1a4eA1 MET 94 H -0.32 0.08 -0.30 -0.55 8.47 7.39 1a4eA1 MET 94 HA -0.15 0.10 0.32 -0.75 4.52 4.04 1a4eA1 MET 94 HB2 -0.43 0.06 -0.03 -0.04 2.15 1.71 1a4eA1 MET 94 HB3 -0.41 -0.05 -0.00 -0.04 2.03 1.53 1a4eA1 MET 94 HG2 -0.94 -0.08 -0.12 -0.04 2.63 1.44 1a4eA1 MET 94 HG3 -1.86 0.06 -0.29 -0.04 2.56 0.43 1a4eA1 MET 94 HE3 -1.68 0.00 -0.16 -0.04 2.10 0.22 1a4eA1 PHE 95 H -0.21 0.36 -0.44 -0.55 8.34 7.50 1a4eA1 PHE 95 HA 0.08 0.17 0.70 -0.75 4.62 4.81 1a4eA1 PHE 95 HB2 -0.05 0.18 -0.09 -0.04 3.15 3.15 1a4eA1 PHE 95 HB3 0.04 -0.10 0.01 -0.04 3.06 2.97 1a4eA1 PHE 95 HD2 0.01 0.04 -0.17 -0.04 7.28 7.11 1a4eA1 PHE 95 HE2 -0.63 0.01 -0.17 -0.04 7.38 6.55 1a4eA1 PHE 95 HZ -0.07 0.02 -0.16 -0.04 7.32 7.06 1a4eA1 SER 96 H 0.03 0.33 -0.25 -0.55 8.46 8.02 1a4eA1 SER 96 HA 0.05 -0.02 0.15 -0.75 4.49 3.93 1a4eA1 SER 96 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1a4eA1 SER 96 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1a4eA1 LYS 97 H 0.06 0.24 -0.25 -0.55 8.42 7.91 1a4eA1 LYS 97 HA 0.04 0.13 0.92 -0.75 4.32 4.65 1a4eA1 LYS 97 HB2 0.02 -0.04 -0.07 -0.04 1.87 1.75 1a4eA1 LYS 97 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 1a4eA1 LYS 97 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.39 1a4eA1 LYS 97 HG3 0.02 0.02 -0.51 -0.04 1.46 0.94 1a4eA1 LYS 97 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 1a4eA1 LYS 97 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1a4eA1 LYS 97 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1a4eA1 LYS 97 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 1a4eA1 ILE 98 H 0.03 0.10 0.09 -0.55 8.25 7.92 1a4eA1 ILE 98 HA 0.03 0.10 0.45 -0.75 4.18 4.02 1a4eA1 ILE 98 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 1a4eA1 ILE 98 HG12 0.03 0.06 -0.46 -0.04 1.49 1.09 1a4eA1 ILE 98 HG13 0.03 -0.06 -0.13 -0.04 1.21 1.01 1a4eA1 ILE 98 HG23 0.01 0.02 -0.14 -0.04 0.93 0.79 1a4eA1 ILE 98 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 1a4eA1 GLY 99 H 0.01 0.67 0.33 -0.55 8.43 8.89 1a4eA1 GLY 99 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 1a4eA1 GLY 99 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1a4eA1 LYS 100 H 0.02 0.33 -0.17 -0.55 8.42 8.05 1a4eA1 LYS 100 HA 0.01 0.02 0.54 -0.75 4.32 4.14 1a4eA1 LYS 100 HB2 0.03 -0.05 0.01 -0.04 1.87 1.81 1a4eA1 LYS 100 HB3 0.05 0.10 0.17 -0.04 1.79 2.07 1a4eA1 LYS 100 HG2 0.03 0.03 -0.22 -0.04 1.46 1.27 1a4eA1 LYS 100 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1a4eA1 LYS 100 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1a4eA1 LYS 100 HD3 0.02 0.01 -0.05 -0.04 1.68 1.61 1a4eA1 LYS 100 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.78 1a4eA1 LYS 100 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1a4eA1 ARG 101 H 0.01 0.13 0.27 -0.55 8.46 8.31 1a4eA1 ARG 101 HA 0.10 0.41 1.18 -0.75 4.34 5.27 1a4eA1 ARG 101 HB2 -0.04 -0.05 0.14 -0.04 1.90 1.90 1a4eA1 ARG 101 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 1a4eA1 ARG 101 HG2 0.03 0.03 -0.09 -0.04 1.67 1.59 1a4eA1 ARG 101 HG3 -0.05 0.10 -0.11 -0.04 1.67 1.57 1a4eA1 ARG 101 HD2 -0.23 -0.02 -0.00 -0.04 3.22 2.92 1a4eA1 ARG 101 HD3 -0.74 -0.02 -0.07 -0.04 3.22 2.35 1a4eA1 THR 102 H 0.24 0.60 0.36 -0.55 8.28 8.93 1a4eA1 THR 102 HA 0.11 0.15 0.88 -0.75 4.39 4.77 1a4eA1 THR 102 HB 0.21 -0.06 0.09 -0.04 4.32 4.53 1a4eA1 THR 102 HG23 0.05 0.07 -0.20 -0.04 1.22 1.11 1a4eA1 LYS 103 H 0.20 0.16 0.19 -0.55 8.42 8.41 1a4eA1 LYS 103 HA 0.28 0.18 0.78 -0.75 4.32 4.81 1a4eA1 LYS 103 HB2 0.21 -0.02 0.18 -0.04 1.87 2.20 1a4eA1 LYS 103 HB3 0.36 -0.04 0.20 -0.04 1.79 2.26 1a4eA1 LYS 103 HG2 0.39 0.01 -0.09 -0.04 1.46 1.73 1a4eA1 LYS 103 HG3 0.24 0.15 0.24 -0.04 1.46 2.04 1a4eA1 LYS 103 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1a4eA1 LYS 103 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1a4eA1 LYS 103 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 1a4eA1 LYS 103 HE3 -0.02 0.02 0.04 -0.04 2.99 3.00 1a4eA1 CYS 104 H 0.25 0.57 0.32 -0.55 8.50 9.10 1a4eA1 CYS 104 HA -0.01 0.35 0.92 -0.75 4.58 5.09 1a4eA1 CYS 104 HB2 -0.51 0.03 -0.05 -0.04 2.97 2.40 1a4eA1 CYS 104 HB3 -0.05 -0.03 -0.27 -0.04 2.97 2.57 1a4eA1 LEU 105 H -0.22 0.47 0.35 -0.55 8.37 8.42 1a4eA1 LEU 105 HA -0.24 0.18 0.93 -0.75 4.35 4.47 1a4eA1 LEU 105 HB2 -0.10 0.00 0.01 -0.04 1.64 1.52 1a4eA1 LEU 105 HB3 -0.09 -0.00 0.13 -0.04 1.64 1.64 1a4eA1 LEU 105 HG -0.08 -0.01 -0.40 -0.04 1.64 1.11 1a4eA1 LEU 105 HD13 -0.94 0.02 -0.12 -0.04 0.93 -0.15 1a4eA1 LEU 105 HD23 -0.18 0.03 -0.04 -0.04 0.89 0.65 1a4eA1 THR 106 H -0.30 0.68 0.33 -0.55 8.28 8.45 1a4eA1 THR 106 HA -0.39 0.42 1.20 -0.75 4.39 4.87 1a4eA1 THR 106 HB -0.54 -0.04 0.01 -0.04 4.32 3.70 1a4eA1 THR 106 HG23 -1.17 -0.00 -0.33 -0.04 1.22 -0.32 1a4eA1 ARG 107 H -0.68 0.61 0.28 -0.55 8.46 8.13 1a4eA1 ARG 107 HA -0.36 0.21 1.11 -0.75 4.34 4.56 1a4eA1 ARG 107 HB2 -0.09 -0.03 -0.06 -0.04 1.90 1.69 1a4eA1 ARG 107 HB3 -0.50 -0.07 0.07 -0.04 1.80 1.26 1a4eA1 ARG 107 HG2 -0.14 0.07 -0.23 -0.04 1.67 1.33 1a4eA1 ARG 107 HG3 -0.12 0.01 -0.11 -0.04 1.67 1.41 1a4eA1 ARG 107 HD2 0.02 0.06 -0.11 -0.04 3.22 3.14 1a4eA1 ARG 107 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.98 1a4eA1 PHE 108 H -0.30 0.43 0.23 -0.55 8.34 8.14 1a4eA1 PHE 108 HA -0.39 0.36 0.80 -0.75 4.62 4.64 1a4eA1 PHE 108 HB2 -1.12 -0.12 0.03 -0.04 3.15 1.90 1a4eA1 PHE 108 HB3 -1.52 0.03 0.08 -0.04 3.06 1.60 1a4eA1 PHE 108 HD2 -0.49 0.09 -0.06 -0.04 7.28 6.78 1a4eA1 PHE 108 HE2 -1.25 0.00 -0.17 -0.04 7.38 5.93 1a4eA1 PHE 108 HZ -0.92 -0.01 -0.19 -0.04 7.32 6.16 1a4eA1 SER 109 H 0.04 0.38 0.32 -0.55 8.46 8.65 1a4eA1 SER 109 HA 0.11 0.04 0.75 -0.75 4.49 4.64 1a4eA1 SER 109 HB2 0.17 0.19 0.09 -0.04 3.95 4.36 1a4eA1 SER 109 HB3 0.07 0.07 -0.29 -0.04 3.93 3.74 1a4eA1 THR 110 H 0.18 0.45 0.21 -0.55 8.28 8.57 1a4eA1 THR 110 HA 0.13 0.33 0.92 -0.75 4.39 5.01 1a4eA1 THR 110 HB 0.09 -0.14 0.18 -0.04 4.32 4.41 1a4eA1 THR 110 HG23 0.21 0.04 -0.00 -0.04 1.22 1.42 1a4eA1 VAL 111 H -0.01 0.05 0.17 -0.55 8.24 7.90 1a4eA1 VAL 111 HA -0.49 0.20 1.12 -0.75 4.13 4.21 1a4eA1 VAL 111 HB -0.03 -0.04 0.18 -0.04 2.12 2.19 1a4eA1 VAL 111 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1a4eA1 VAL 111 HG23 -0.19 0.08 -0.24 -0.04 0.95 0.55 1a4eA1 GLY 112 H -0.04 0.09 0.20 -0.55 8.43 8.14 1a4eA1 GLY 112 HA2 -0.10 0.09 0.37 -0.51 4.01 3.86 1a4eA1 GLY 112 HA3 -0.08 0.13 0.29 -0.51 4.01 3.84 1a4eA1 GLY 113 H 0.00 -0.03 -0.05 -0.55 8.43 7.81 1a4eA1 GLY 113 HA2 -0.01 0.04 0.40 -0.51 4.01 3.92 1a4eA1 GLY 113 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 1a4eA1 ASP 114 H -0.01 0.05 0.13 -0.55 8.40 8.02 1a4eA1 ASP 114 HA 0.03 0.20 0.48 -0.75 4.63 4.59 1a4eA1 ASP 114 HB2 -0.00 -0.06 0.05 -0.04 2.71 2.66 1a4eA1 ASP 114 HB3 0.02 -0.09 0.18 -0.04 2.70 2.77 1a4eA1 LYS 115 H 0.06 0.14 0.10 -0.55 8.42 8.17 1a4eA1 LYS 115 HA 0.18 0.15 0.07 -0.75 4.32 3.96 1a4eA1 LYS 115 HB2 0.10 0.03 0.12 -0.04 1.87 2.08 1a4eA1 LYS 115 HB3 0.07 -0.06 0.11 -0.04 1.79 1.88 1a4eA1 LYS 115 HG2 0.13 -0.03 -0.12 -0.04 1.46 1.40 1a4eA1 LYS 115 HG3 0.18 0.10 0.06 -0.04 1.46 1.77 1a4eA1 LYS 115 HD2 0.13 0.08 0.04 -0.04 1.69 1.89 1a4eA1 LYS 115 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 1a4eA1 LYS 115 HE2 0.16 0.03 0.01 -0.04 2.99 3.15 1a4eA1 LYS 115 HE3 0.11 -0.05 -0.02 -0.04 2.99 2.99 1a4eA1 GLY 116 H 0.01 0.00 -0.19 -0.55 8.43 7.70 1a4eA1 GLY 116 HA2 -0.01 0.18 0.54 -0.51 4.01 4.22 1a4eA1 GLY 116 HA3 -0.02 -0.05 0.28 -0.51 4.01 3.71 1a4eA1 SER 117 H -0.16 0.32 -0.51 -0.55 8.46 7.57 1a4eA1 SER 117 HA -0.11 0.03 0.38 -0.75 4.49 4.02 1a4eA1 SER 117 HB2 -0.08 -0.03 0.08 -0.04 3.95 3.88 1a4eA1 SER 117 HB3 -0.07 -0.16 0.03 -0.04 3.93 3.69 1a4eA1 ALA 118 H -0.08 0.02 0.13 -0.55 8.40 7.92 1a4eA1 ALA 118 HA -0.06 0.24 0.58 -0.75 4.34 4.35 1a4eA1 ALA 118 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 1a4eA1 ASP 119 H 0.09 0.41 0.28 -0.55 8.40 8.63 1a4eA1 ASP 119 HA 0.21 0.15 0.55 -0.75 4.63 4.79 1a4eA1 ASP 119 HB2 0.12 -0.10 0.13 -0.04 2.71 2.82 1a4eA1 ASP 119 HB3 0.03 0.01 -0.02 -0.04 2.70 2.67 1a4eA1 THR 120 H 0.04 0.06 -0.09 -0.55 8.28 7.73 1a4eA1 THR 120 HA 0.02 0.26 0.55 -0.75 4.39 4.46 1a4eA1 THR 120 HB -0.05 -0.01 0.13 -0.04 4.32 4.34 1a4eA1 THR 120 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.06 1a4eA1 VAL 121 H 0.04 0.45 -0.14 -0.55 8.24 8.03 1a4eA1 VAL 121 HA 0.01 0.14 0.80 -0.75 4.13 4.33 1a4eA1 VAL 121 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1a4eA1 VAL 121 HG13 0.00 -0.04 -0.18 -0.04 0.97 0.72 1a4eA1 VAL 121 HG23 0.04 0.03 -0.16 -0.04 0.95 0.81 1a4eA1 ARG 122 H 0.01 0.06 0.10 -0.55 8.46 8.08 1a4eA1 ARG 122 HA -0.01 0.48 0.77 -0.75 4.34 4.83 1a4eA1 ARG 122 HB2 -0.04 -0.04 -0.00 -0.04 1.90 1.78 1a4eA1 ARG 122 HB3 -0.04 -0.10 0.16 -0.04 1.80 1.78 1a4eA1 ARG 122 HG2 -0.30 -0.10 -0.17 -0.04 1.67 1.05 1a4eA1 ARG 122 HG3 -0.19 0.17 -0.08 -0.04 1.67 1.52 1a4eA1 ARG 122 HD2 -0.16 -0.08 -0.05 -0.04 3.22 2.89 1a4eA1 ARG 122 HD3 -1.13 -0.07 -0.17 -0.04 3.22 1.81 1a4eA1 ASP 123 H 0.03 0.80 0.41 -0.55 8.40 9.09 1a4eA1 ASP 123 HA 0.06 -0.01 0.52 -0.75 4.63 4.45 1a4eA1 ASP 123 HB2 0.05 -0.00 -0.37 -0.04 2.71 2.35 1a4eA1 ASP 123 HB3 0.08 0.29 0.03 -0.04 2.70 3.06 1a4eA1 PRO 124 HA 0.15 0.11 0.70 -0.51 4.44 4.89 1a4eA1 PRO 124 HB2 0.29 0.01 -0.08 -0.04 2.28 2.46 1a4eA1 PRO 124 HB3 0.24 0.01 0.08 -0.04 2.02 2.31 1a4eA1 PRO 124 HG2 0.51 -0.01 0.04 -0.04 2.03 2.53 1a4eA1 PRO 124 HG3 0.25 0.05 0.02 -0.04 2.03 2.31 1a4eA1 PRO 124 HD2 0.17 0.01 0.23 -0.04 3.68 4.05 1a4eA1 PRO 124 HD3 0.21 0.12 0.14 -0.04 3.65 4.08 1a4eA1 ARG 125 H 0.20 0.09 0.18 -0.55 8.46 8.39 1a4eA1 ARG 125 HA 0.21 0.40 1.14 -0.75 4.34 5.34 1a4eA1 ARG 125 HB2 0.26 -0.10 0.14 -0.04 1.90 2.15 1a4eA1 ARG 125 HB3 0.29 0.08 0.12 -0.04 1.80 2.25 1a4eA1 ARG 125 HG2 0.19 0.04 -0.03 -0.04 1.67 1.82 1a4eA1 ARG 125 HG3 0.29 -0.07 -0.03 -0.04 1.67 1.82 1a4eA1 ARG 125 HD2 0.24 -0.09 -0.07 -0.04 3.22 3.26 1a4eA1 ARG 125 HD3 0.37 0.15 -0.01 -0.04 3.22 3.70 1a4eA1 GLY 126 H 0.27 0.43 0.12 -0.55 8.43 8.70 1a4eA1 GLY 126 HA2 0.25 0.10 0.79 -0.51 4.01 4.64 1a4eA1 GLY 126 HA3 0.22 0.06 0.28 -0.51 4.01 4.06 1a4eA1 PHE 127 H 0.14 0.73 0.09 -0.55 8.34 8.75 1a4eA1 PHE 127 HA -0.22 0.10 0.60 -0.75 4.62 4.34 1a4eA1 PHE 127 HB2 0.12 0.06 -0.39 -0.04 3.15 2.91 1a4eA1 PHE 127 HB3 0.05 -0.07 -0.08 -0.04 3.06 2.91 1a4eA1 PHE 127 HD2 -0.16 0.12 -0.41 -0.04 7.28 6.78 1a4eA1 PHE 127 HE2 -0.53 0.01 -0.25 -0.04 7.38 6.57 1a4eA1 PHE 127 HZ -1.73 -0.05 -0.20 -0.04 7.32 5.29 1a4eA1 ALA 128 H -0.38 0.65 0.16 -0.55 8.40 8.29 1a4eA1 ALA 128 HA -0.30 0.24 1.09 -0.75 4.34 4.61 1a4eA1 ALA 128 HB3 -0.92 0.00 0.04 -0.04 1.41 0.50 1a4eA1 THR 129 H -0.28 0.52 0.26 -0.55 8.28 8.23 1a4eA1 THR 129 HA -0.33 0.38 1.12 -0.75 4.39 4.81 1a4eA1 THR 129 HB -0.48 -0.07 0.02 -0.04 4.32 3.74 1a4eA1 THR 129 HG23 -0.82 -0.01 -0.27 -0.04 1.22 0.09 1a4eA1 LYS 130 H -0.27 0.61 0.33 -0.55 8.42 8.54 1a4eA1 LYS 130 HA -0.32 0.29 1.03 -0.75 4.32 4.56 1a4eA1 LYS 130 HB2 -0.30 0.01 -0.03 -0.04 1.87 1.52 1a4eA1 LYS 130 HB3 -0.33 -0.06 0.20 -0.04 1.79 1.56 1a4eA1 LYS 130 HG2 -0.94 -0.07 -0.34 -0.04 1.46 0.07 1a4eA1 LYS 130 HG3 -0.41 -0.03 -0.08 -0.04 1.46 0.91 1a4eA1 LYS 130 HD2 -0.33 0.00 -0.02 -0.04 1.69 1.31 1a4eA1 LYS 130 HD3 -0.32 0.08 -0.04 -0.04 1.68 1.36 1a4eA1 LYS 130 HE2 -0.91 -0.11 -0.11 -0.04 2.99 1.83 1a4eA1 LYS 130 HE3 -0.48 -0.03 -0.06 -0.04 2.99 2.38 1a4eA1 PHE 131 H -0.28 0.63 0.35 -0.55 8.34 8.49 1a4eA1 PHE 131 HA -0.27 0.30 0.97 -0.75 4.62 4.87 1a4eA1 PHE 131 HB2 -0.45 -0.07 0.11 -0.04 3.15 2.70 1a4eA1 PHE 131 HB3 -0.32 -0.01 -0.08 -0.04 3.06 2.60 1a4eA1 PHE 131 HD2 -0.49 0.11 -0.12 -0.04 7.28 6.74 1a4eA1 PHE 131 HE2 -0.96 -0.02 -0.17 -0.04 7.38 6.19 1a4eA1 PHE 131 HZ -0.72 -0.02 -0.17 -0.04 7.32 6.37 1a4eA1 TYR 132 H 0.08 0.65 0.17 -0.55 8.29 8.65 1a4eA1 TYR 132 HA -0.15 0.10 0.67 -0.75 4.56 4.42 1a4eA1 TYR 132 HB2 -0.22 -0.03 0.24 -0.04 3.06 3.00 1a4eA1 TYR 132 HB3 -0.66 -0.14 0.08 -0.04 2.98 2.22 1a4eA1 TYR 132 HD2 0.02 -0.01 -0.12 -0.04 7.15 6.99 1a4eA1 TYR 132 HE2 0.11 0.13 -0.18 -0.04 6.85 6.87 1a4eA1 THR 133 H -0.10 0.50 -0.05 -0.55 8.28 8.08 1a4eA1 THR 133 HA -0.09 0.18 0.76 -0.75 4.39 4.50 1a4eA1 THR 133 HB -0.17 -0.12 0.04 -0.04 4.32 4.03 1a4eA1 THR 133 HG23 -0.23 0.05 -0.14 -0.04 1.22 0.86 1a4eA1 GLU 134 H -0.08 0.12 0.09 -0.55 8.60 8.19 1a4eA1 GLU 134 HA -0.05 0.30 0.33 -0.75 4.29 4.11 1a4eA1 GLU 134 HB2 -0.04 -0.09 0.02 -0.04 2.09 1.94 1a4eA1 GLU 134 HB3 -0.03 0.05 0.12 -0.04 1.99 2.10 1a4eA1 GLU 134 HG2 -0.02 0.08 0.08 -0.04 2.34 2.43 1a4eA1 GLU 134 HG3 -0.04 -0.04 0.09 -0.04 2.34 2.30 1a4eA1 GLU 135 H -0.07 -0.00 -0.46 -0.55 8.60 7.52 1a4eA1 GLU 135 HA -0.02 0.23 0.83 -0.75 4.29 4.57 1a4eA1 GLU 135 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.00 1a4eA1 GLU 135 HB3 -0.03 0.06 0.24 -0.04 1.99 2.21 1a4eA1 GLU 135 HG2 -0.00 0.10 -0.02 -0.04 2.34 2.37 1a4eA1 GLU 135 HG3 -0.03 -0.12 -0.21 -0.04 2.34 1.94 1a4eA1 GLY 136 H -0.05 0.33 -0.37 -0.55 8.43 7.79 1a4eA1 GLY 136 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 1a4eA1 GLY 136 HA3 -0.03 0.23 0.73 -0.51 4.01 4.43 1a4eA1 ASN 137 H -0.04 0.14 0.14 -0.55 8.53 8.22 1a4eA1 ASN 137 HA -0.15 0.28 0.77 -0.75 4.76 4.90 1a4eA1 ASN 137 HB2 -0.08 -0.00 0.08 -0.04 2.88 2.84 1a4eA1 ASN 137 HB3 -0.19 0.01 -0.03 -0.04 2.79 2.54 1a4eA1 ASN 137 HD21 0.14 0.13 -0.65 -0.04 7.03 6.60 1a4eA1 ASN 137 HD22 -0.06 0.10 -0.15 -0.04 7.74 7.59 1a4eA1 LEU 138 H -0.16 0.42 0.33 -0.55 8.37 8.42 1a4eA1 LEU 138 HA -0.07 0.30 0.71 -0.75 4.35 4.54 1a4eA1 LEU 138 HB2 -0.23 -0.02 -0.05 -0.04 1.64 1.30 1a4eA1 LEU 138 HB3 -0.14 -0.10 0.07 -0.04 1.64 1.43 1a4eA1 LEU 138 HG -0.21 -0.13 0.01 -0.04 1.64 1.26 1a4eA1 LEU 138 HD13 -0.82 -0.03 -0.13 -0.04 0.93 -0.09 1a4eA1 LEU 138 HD23 0.06 0.05 -0.02 -0.04 0.89 0.94 1a4eA1 ASP 139 H 0.02 0.82 0.28 -0.55 8.40 8.98 1a4eA1 ASP 139 HA -0.05 0.38 1.27 -0.75 4.63 5.47 1a4eA1 ASP 139 HB2 0.05 0.32 0.20 -0.04 2.71 3.24 1a4eA1 ASP 139 HB3 0.12 -0.10 -0.10 -0.04 2.70 2.58 1a4eA1 TRP 140 H -0.02 0.67 0.21 -0.55 7.97 8.29 1a4eA1 TRP 140 HA -0.25 0.12 0.74 -0.75 4.62 4.48 1a4eA1 TRP 140 HB2 -0.35 0.01 0.17 -0.04 3.23 3.01 1a4eA1 TRP 140 HB3 -1.49 -0.00 0.03 -0.04 3.23 1.72 1a4eA1 TRP 140 HD1 -0.07 0.22 -0.21 -0.04 7.22 7.12 1a4eA1 TRP 140 HE1 -0.03 -0.00 -0.12 -0.04 10.20 10.00 1a4eA1 TRP 140 HE3 -0.09 0.01 -0.14 -0.04 7.59 7.33 1a4eA1 TRP 140 HZ2 0.11 -0.01 -0.14 -0.04 7.44 7.36 1a4eA1 TRP 140 HZ3 0.05 -0.03 -0.17 -0.04 7.13 6.94 1a4eA1 TRP 140 HH2 0.10 -0.03 -0.17 -0.04 7.19 7.06 1a4eA1 VAL 141 H 0.09 0.26 -0.18 -0.55 8.24 7.86 1a4eA1 VAL 141 HA -0.11 0.07 0.67 -0.75 4.13 4.00 1a4eA1 VAL 141 HB -0.08 -0.01 0.10 -0.04 2.12 2.09 1a4eA1 VAL 141 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.75 1a4eA1 VAL 141 HG23 -0.04 0.01 -0.39 -0.04 0.95 0.49 1a4eA1 TYR 142 H 0.01 0.50 0.16 -0.55 8.29 8.41 1a4eA1 TYR 142 HA -0.06 0.19 0.84 -0.75 4.56 4.79 1a4eA1 TYR 142 HB2 -0.15 0.23 0.06 -0.04 3.06 3.16 1a4eA1 TYR 142 HB3 -0.10 0.10 0.05 -0.04 2.98 2.99 1a4eA1 TYR 142 HD2 -0.20 0.04 -0.60 -0.04 7.15 6.35 1a4eA1 TYR 142 HE2 -0.47 -0.01 -0.16 -0.04 6.85 6.16 1a4eA1 ASN 143 H 0.06 0.30 0.23 -0.55 8.53 8.57 1a4eA1 ASN 143 HA 0.21 0.22 1.00 -0.75 4.76 5.44 1a4eA1 ASN 143 HB2 0.06 0.07 0.10 -0.04 2.88 3.07 1a4eA1 ASN 143 HB3 0.18 -0.11 0.13 -0.04 2.79 2.96 1a4eA1 ASN 143 HD21 0.13 -0.02 -0.10 -0.04 7.03 6.99 1a4eA1 ASN 143 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 1a4eA1 ASN 144 H 0.25 0.39 0.26 -0.55 8.53 8.88 1a4eA1 ASN 144 HA 0.37 0.22 0.59 -0.75 4.76 5.18 1a4eA1 ASN 144 HB2 0.31 0.02 0.24 -0.04 2.88 3.42 1a4eA1 ASN 144 HB3 0.32 0.06 0.10 -0.04 2.79 3.23 1a4eA1 ASN 144 HD21 0.16 0.14 0.10 -0.04 7.03 7.39 1a4eA1 ASN 144 HD22 0.20 -0.01 0.10 -0.04 7.74 7.99 1a4eA1 THR 145 H 0.16 0.16 -0.58 -0.55 8.28 7.47 1a4eA1 THR 145 HA -0.13 0.18 0.77 -0.75 4.39 4.46 1a4eA1 THR 145 HB 0.01 0.04 -0.14 -0.04 4.32 4.18 1a4eA1 THR 145 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1a4eA1 PRO 146 HA -0.65 0.02 0.44 -0.51 4.44 3.73 1a4eA1 PRO 146 HB2 -0.41 0.03 -0.03 -0.04 2.28 1.84 1a4eA1 PRO 146 HB3 -0.93 -0.00 0.05 -0.04 2.02 1.10 1a4eA1 PRO 146 HG2 -0.43 0.02 -0.05 -0.04 2.03 1.53 1a4eA1 PRO 146 HG3 -0.35 0.01 -0.01 -0.04 2.03 1.64 1a4eA1 PRO 146 HD2 -0.39 0.09 0.17 -0.04 3.68 3.51 1a4eA1 PRO 146 HD3 -1.08 0.15 0.08 -0.04 3.65 2.76 1a4eA1 VAL 147 H -0.35 0.02 -0.38 -0.55 8.24 6.99 1a4eA1 VAL 147 HA -0.24 0.39 0.88 -0.75 4.13 4.40 1a4eA1 VAL 147 HB -0.28 -0.07 0.14 -0.04 2.12 1.87 1a4eA1 VAL 147 HG13 -0.33 0.06 -0.49 -0.04 0.97 0.18 1a4eA1 VAL 147 HG23 -0.63 -0.05 -0.27 -0.04 0.95 -0.05 1a4eA1 PHE 148 H -0.11 0.31 0.02 -0.55 8.34 8.01 1a4eA1 PHE 148 HA -0.32 0.15 0.56 -0.75 4.62 4.26 1a4eA1 PHE 148 HB2 -0.13 0.11 -0.28 -0.04 3.15 2.82 1a4eA1 PHE 148 HB3 -0.07 -0.01 -0.05 -0.04 3.06 2.88 1a4eA1 PHE 148 HD2 0.06 0.05 0.03 -0.04 7.28 7.38 1a4eA1 PHE 148 HE2 0.40 0.02 -0.04 -0.04 7.38 7.72 1a4eA1 PHE 148 HZ 0.49 0.04 -0.05 -0.04 7.32 7.77 1a4eA1 PHE 149 H -1.11 0.18 0.10 -0.55 8.34 6.95 1a4eA1 PHE 149 HA -0.37 0.09 0.39 -0.75 4.62 3.97 1a4eA1 PHE 149 HB2 -1.40 -0.01 0.00 -0.04 3.15 1.69 1a4eA1 PHE 149 HB3 -0.77 0.03 0.07 -0.04 3.06 2.35 1a4eA1 PHE 149 HD2 -1.17 -0.01 0.01 -0.04 7.28 6.07 1a4eA1 PHE 149 HE2 -0.11 0.03 -0.07 -0.04 7.38 7.19 1a4eA1 PHE 149 HZ -0.03 0.05 -0.06 -0.04 7.32 7.23 1a4eA1 ILE 150 H 0.05 0.12 -0.24 -0.55 8.25 7.63 1a4eA1 ILE 150 HA -0.03 0.27 0.99 -0.75 4.18 4.66 1a4eA1 ILE 150 HB 0.12 -0.13 0.03 -0.04 1.89 1.87 1a4eA1 ILE 150 HG12 0.27 -0.02 -0.08 -0.04 1.49 1.61 1a4eA1 ILE 150 HG13 0.31 -0.02 -0.17 -0.04 1.21 1.30 1a4eA1 ILE 150 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.66 1a4eA1 ILE 150 HD13 0.36 0.05 -0.16 -0.04 0.88 1.09 1a4eA1 ARG 151 H 0.00 0.17 0.14 -0.55 8.46 8.22 1a4eA1 ARG 151 HA 0.09 0.13 0.69 -0.75 4.34 4.49 1a4eA1 ARG 151 HB2 -0.24 -0.01 0.26 -0.04 1.90 1.87 1a4eA1 ARG 151 HB3 -0.25 -0.03 0.01 -0.04 1.80 1.49 1a4eA1 ARG 151 HG2 -0.25 0.01 0.01 -0.04 1.67 1.40 1a4eA1 ARG 151 HG3 -0.20 0.04 -0.05 -0.04 1.67 1.41 1a4eA1 ARG 151 HD2 -1.87 -0.08 0.04 -0.04 3.22 1.28 1a4eA1 ARG 151 HD3 -0.66 -0.03 -0.01 -0.04 3.22 2.47 1a4eA1 ASP 152 H 0.12 0.09 0.09 -0.55 8.40 8.14 1a4eA1 ASP 152 HA 0.21 0.29 0.94 -0.75 4.63 5.31 1a4eA1 ASP 152 HB2 0.10 0.00 0.13 -0.04 2.71 2.90 1a4eA1 ASP 152 HB3 0.08 -0.04 0.02 -0.04 2.70 2.71 1a4eA1 PRO 153 HA 0.13 0.09 0.36 -0.51 4.44 4.51 1a4eA1 PRO 153 HB2 0.06 0.07 0.05 -0.04 2.28 2.42 1a4eA1 PRO 153 HB3 0.05 0.11 0.09 -0.04 2.02 2.24 1a4eA1 PRO 153 HG2 0.05 -0.02 0.12 -0.04 2.03 2.14 1a4eA1 PRO 153 HG3 0.04 0.18 0.08 -0.04 2.03 2.29 1a4eA1 PRO 153 HD2 0.12 0.12 0.23 -0.04 3.68 4.12 1a4eA1 PRO 153 HD3 0.13 0.13 -0.10 -0.04 3.65 3.76 1a4eA1 SER 154 H 0.07 0.14 -0.13 -0.55 8.46 8.00 1a4eA1 SER 154 HA 0.10 0.13 0.39 -0.75 4.49 4.36 1a4eA1 SER 154 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 1a4eA1 SER 154 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 1a4eA1 LYS 155 H 0.11 0.25 -0.54 -0.55 8.42 7.69 1a4eA1 LYS 155 HA 0.05 0.06 0.49 -0.75 4.32 4.17 1a4eA1 LYS 155 HB2 0.08 -0.09 0.05 -0.04 1.87 1.87 1a4eA1 LYS 155 HB3 0.18 0.08 0.03 -0.04 1.79 2.03 1a4eA1 LYS 155 HG2 0.29 0.03 0.00 -0.04 1.46 1.74 1a4eA1 LYS 155 HG3 0.38 -0.02 0.07 -0.04 1.46 1.85 1a4eA1 LYS 155 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 1a4eA1 LYS 155 HD3 -0.10 -0.02 -0.06 -0.04 1.68 1.46 1a4eA1 LYS 155 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 1a4eA1 LYS 155 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1a4eA1 PHE 156 H 0.30 0.48 -0.23 -0.55 8.34 8.33 1a4eA1 PHE 156 HA 0.15 -0.03 0.31 -0.75 4.62 4.30 1a4eA1 PHE 156 HB2 0.14 -0.03 0.12 -0.04 3.15 3.33 1a4eA1 PHE 156 HB3 0.08 0.12 0.11 -0.04 3.06 3.33 1a4eA1 PHE 156 HD2 0.19 -0.02 -0.10 -0.04 7.28 7.30 1a4eA1 PHE 156 HE2 0.21 0.06 -0.07 -0.04 7.38 7.54 1a4eA1 PHE 156 HZ 0.13 0.08 -0.04 -0.04 7.32 7.44 1a4eA1 PRO 157 HA -0.39 0.09 0.47 -0.51 4.44 4.10 1a4eA1 PRO 157 HB2 -0.17 0.01 0.04 -0.04 2.28 2.12 1a4eA1 PRO 157 HB3 -0.21 0.05 0.06 -0.04 2.02 1.88 1a4eA1 PRO 157 HG2 0.07 0.05 0.05 -0.04 2.03 2.16 1a4eA1 PRO 157 HG3 0.10 0.07 0.04 -0.04 2.03 2.19 1a4eA1 PRO 157 HD2 0.19 0.30 -0.10 -0.04 3.68 4.03 1a4eA1 PRO 157 HD3 0.28 0.14 0.09 -0.04 3.65 4.12 1a4eA1 HIS 158 H 0.11 0.21 -0.30 -0.55 8.41 7.89 1a4eA1 HIS 158 HA -0.21 0.03 0.29 -0.75 4.63 3.98 1a4eA1 HIS 158 HB2 0.02 0.17 0.14 -0.04 3.26 3.55 1a4eA1 HIS 158 HB3 0.04 -0.03 -0.01 -0.04 3.20 3.16 1a4eA1 HIS 158 HD2 -0.01 0.14 0.09 -0.04 6.97 7.15 1a4eA1 HIS 158 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1a4eA1 PHE 159 H -0.19 0.55 -0.05 -0.55 8.34 8.10 1a4eA1 PHE 159 HA -1.40 0.02 0.37 -0.75 4.62 2.85 1a4eA1 PHE 159 HB2 -0.59 -0.02 0.02 -0.04 3.15 2.52 1a4eA1 PHE 159 HB3 -0.42 0.07 0.11 -0.04 3.06 2.78 1a4eA1 PHE 159 HD2 -0.63 0.02 -0.06 -0.04 7.28 6.56 1a4eA1 PHE 159 HE2 -0.80 0.02 -0.07 -0.04 7.38 6.50 1a4eA1 PHE 159 HZ -2.34 0.02 -0.06 -0.04 7.32 4.90 1a4eA1 ILE 160 H -0.62 0.61 -0.04 -0.55 8.25 7.65 1a4eA1 ILE 160 HA -0.81 -0.00 0.33 -0.75 4.18 2.95 1a4eA1 ILE 160 HB -0.55 0.08 0.07 -0.04 1.89 1.45 1a4eA1 ILE 160 HG12 -1.11 0.08 0.06 -0.04 1.49 0.48 1a4eA1 ILE 160 HG13 -1.14 0.02 -0.05 -0.04 1.21 0.01 1a4eA1 ILE 160 HG23 -0.23 -0.00 -0.09 -0.04 0.93 0.57 1a4eA1 ILE 160 HD13 -0.25 -0.02 -0.07 -0.04 0.88 0.50 1a4eA1 HIS 161 H -0.45 0.47 -0.29 -0.55 8.41 7.61 1a4eA1 HIS 161 HA -0.22 0.02 0.44 -0.75 4.63 4.12 1a4eA1 HIS 161 HB2 -0.23 0.13 0.16 -0.04 3.26 3.29 1a4eA1 HIS 161 HB3 -0.16 -0.08 0.02 -0.04 3.20 2.93 1a4eA1 HIS 161 HD2 -0.18 -0.05 -0.07 -0.04 6.97 6.63 1a4eA1 HIS 161 HE1 -0.13 -0.05 -0.05 -0.04 7.75 7.47 1a4eA1 THR 162 H -0.38 0.47 -0.15 -0.55 8.28 7.67 1a4eA1 THR 162 HA -0.13 -0.04 0.22 -0.75 4.39 3.69 1a4eA1 THR 162 HB -0.16 -0.08 -0.29 -0.04 4.32 3.75 1a4eA1 THR 162 HG23 -0.07 0.01 0.02 -0.04 1.22 1.14 1a4eA1 GLN 163 H -0.58 0.30 -0.40 -0.55 8.47 7.25 1a4eA1 GLN 163 HA -0.27 0.04 0.71 -0.75 4.36 4.09 1a4eA1 GLN 163 HB2 -0.57 0.13 0.08 -0.04 2.15 1.75 1a4eA1 GLN 163 HB3 -0.36 -0.10 0.08 -0.04 2.02 1.60 1a4eA1 GLN 163 HG2 -1.64 0.16 -0.05 -0.04 2.40 0.83 1a4eA1 GLN 163 HG3 -1.36 -0.09 -0.06 -0.04 2.39 0.84 1a4eA1 GLN 163 HE21 -0.19 0.00 0.01 -0.04 6.97 6.76 1a4eA1 GLN 163 HE22 -0.28 -0.04 0.05 -0.04 7.69 7.37 1a4eA1 LYS 164 H -0.19 0.35 -0.28 -0.55 8.42 7.74 1a4eA1 LYS 164 HA -0.08 0.12 0.70 -0.75 4.32 4.31 1a4eA1 LYS 164 HB2 -0.11 0.13 0.25 -0.04 1.87 2.11 1a4eA1 LYS 164 HB3 -0.07 -0.18 0.23 -0.04 1.79 1.72 1a4eA1 LYS 164 HG2 -0.08 0.24 0.09 -0.04 1.46 1.67 1a4eA1 LYS 164 HG3 -0.15 0.03 0.01 -0.04 1.46 1.31 1a4eA1 LYS 164 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.51 1a4eA1 LYS 164 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.55 1a4eA1 LYS 164 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1a4eA1 LYS 164 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1a4eA1 ARG 165 H -0.07 0.18 0.12 -0.55 8.46 8.13 1a4eA1 ARG 165 HA -0.04 0.18 0.74 -0.75 4.34 4.48 1a4eA1 ARG 165 HB2 -0.05 -0.01 -0.08 -0.04 1.90 1.72 1a4eA1 ARG 165 HB3 -0.04 -0.11 -0.36 -0.04 1.80 1.26 1a4eA1 ARG 165 HG2 -0.03 -0.00 -0.37 -0.04 1.67 1.23 1a4eA1 ARG 165 HG3 -0.04 -0.06 -0.37 -0.04 1.67 1.16 1a4eA1 ARG 165 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1a4eA1 ARG 165 HD3 -0.03 0.12 -0.06 -0.04 3.22 3.21 1a4eA1 ASN 166 H -0.03 0.62 0.21 -0.55 8.53 8.79 1a4eA1 ASN 166 HA -0.04 0.12 0.48 -0.75 4.76 4.57 1a4eA1 ASN 166 HB2 -0.01 0.09 0.18 -0.04 2.88 3.09 1a4eA1 ASN 166 HB3 -0.02 -0.19 0.20 -0.04 2.79 2.75 1a4eA1 ASN 166 HD21 -0.00 0.02 0.05 -0.04 7.03 7.05 1a4eA1 ASN 166 HD22 0.00 0.01 0.06 -0.04 7.74 7.78 1a4eA1 PRO 167 HA -0.07 0.16 0.39 -0.51 4.44 4.41 1a4eA1 PRO 167 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1a4eA1 PRO 167 HB3 -0.09 0.07 0.13 -0.04 2.02 2.10 1a4eA1 PRO 167 HG2 -0.03 -0.06 0.09 -0.04 2.03 1.98 1a4eA1 PRO 167 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 1a4eA1 PRO 167 HD2 -0.03 -0.01 0.26 -0.04 3.68 3.86 1a4eA1 PRO 167 HD3 -0.07 0.26 0.22 -0.04 3.65 4.02 1a4eA1 GLN 168 H -0.03 -0.05 -0.27 -0.55 8.47 7.57 1a4eA1 GLN 168 HA -0.02 0.26 0.86 -0.75 4.36 4.70 1a4eA1 GLN 168 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 1a4eA1 GLN 168 HB3 -0.01 -0.11 0.11 -0.04 2.02 1.97 1a4eA1 GLN 168 HG2 -0.01 0.03 -0.30 -0.04 2.40 2.08 1a4eA1 GLN 168 HG3 -0.01 0.04 -0.00 -0.04 2.39 2.38 1a4eA1 GLN 168 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1a4eA1 GLN 168 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1a4eA1 THR 169 H -0.02 -0.02 0.03 -0.55 8.28 7.72 1a4eA1 THR 169 HA -0.01 0.16 0.42 -0.75 4.39 4.21 1a4eA1 THR 169 HB -0.01 0.07 0.09 -0.04 4.32 4.43 1a4eA1 THR 169 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1a4eA1 ASN 170 H -0.03 0.30 -0.33 -0.55 8.53 7.93 1a4eA1 ASN 170 HA -0.03 0.15 0.16 -0.75 4.76 4.28 1a4eA1 ASN 170 HB2 -0.02 0.05 -0.21 -0.04 2.88 2.66 1a4eA1 ASN 170 HB3 -0.02 0.11 0.10 -0.04 2.79 2.94 1a4eA1 ASN 170 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.97 1a4eA1 ASN 170 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 1a4eA1 LEU 171 H -0.02 -0.06 -0.23 -0.55 8.37 7.51 1a4eA1 LEU 171 HA -0.02 0.21 0.79 -0.75 4.35 4.58 1a4eA1 LEU 171 HB2 -0.01 -0.14 -0.07 -0.04 1.64 1.38 1a4eA1 LEU 171 HB3 -0.02 0.09 0.02 -0.04 1.64 1.69 1a4eA1 LEU 171 HG -0.01 0.18 -0.23 -0.04 1.64 1.53 1a4eA1 LEU 171 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1a4eA1 LEU 171 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 1a4eA1 ARG 172 H -0.02 0.16 0.14 -0.55 8.46 8.19 1a4eA1 ARG 172 HA -0.01 0.27 0.74 -0.75 4.34 4.58 1a4eA1 ARG 172 HB2 -0.02 -0.06 0.18 -0.04 1.90 1.95 1a4eA1 ARG 172 HB3 -0.00 0.08 0.07 -0.04 1.80 1.90 1a4eA1 ARG 172 HG2 -0.02 0.25 -0.07 -0.04 1.67 1.79 1a4eA1 ARG 172 HG3 -0.02 -0.10 0.03 -0.04 1.67 1.54 1a4eA1 ARG 172 HD2 -0.01 -0.07 -0.00 -0.04 3.22 3.09 1a4eA1 ARG 172 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1a4eA1 ASP 173 H 0.01 0.35 0.19 -0.55 8.40 8.40 1a4eA1 ASP 173 HA 0.00 0.10 0.87 -0.75 4.63 4.85 1a4eA1 ASP 173 HB2 0.00 0.10 0.01 -0.04 2.71 2.78 1a4eA1 ASP 173 HB3 0.02 0.06 0.21 -0.04 2.70 2.95 1a4eA1 ALA 174 H -0.01 0.28 0.12 -0.55 8.40 8.25 1a4eA1 ALA 174 HA 0.08 0.14 0.39 -0.75 4.34 4.19 1a4eA1 ALA 174 HB3 0.00 0.06 -0.00 -0.04 1.41 1.43 1a4eA1 ASP 175 H 0.09 0.11 -0.15 -0.55 8.40 7.91 1a4eA1 ASP 175 HA 0.18 0.08 0.47 -0.75 4.63 4.61 1a4eA1 ASP 175 HB2 0.07 0.00 0.07 -0.04 2.71 2.80 1a4eA1 ASP 175 HB3 0.08 0.03 0.00 -0.04 2.70 2.78 1a4eA1 MET 176 H 0.10 0.13 -0.20 -0.55 8.47 7.94 1a4eA1 MET 176 HA 0.10 0.01 0.36 -0.75 4.52 4.23 1a4eA1 MET 176 HB2 0.05 0.27 0.13 -0.04 2.15 2.56 1a4eA1 MET 176 HB3 0.02 0.00 -0.03 -0.04 2.03 1.98 1a4eA1 MET 176 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 1a4eA1 MET 176 HG3 0.03 -0.11 0.07 -0.04 2.56 2.51 1a4eA1 MET 176 HE3 -0.02 0.04 -0.15 -0.04 2.10 1.93 1a4eA1 PHE 177 H 0.21 0.39 -0.09 -0.55 8.34 8.30 1a4eA1 PHE 177 HA -0.15 0.09 0.33 -0.75 4.62 4.13 1a4eA1 PHE 177 HB2 -0.07 0.19 0.15 -0.04 3.15 3.37 1a4eA1 PHE 177 HB3 -0.10 0.00 0.17 -0.04 3.06 3.10 1a4eA1 PHE 177 HD2 -0.91 0.05 -0.13 -0.04 7.28 6.25 1a4eA1 PHE 177 HE2 -0.57 0.01 -0.04 -0.04 7.38 6.74 1a4eA1 PHE 177 HZ -0.20 0.01 -0.06 -0.04 7.32 7.03 1a4eA1 TRP 178 H 0.42 0.53 -0.13 -0.55 7.97 8.24 1a4eA1 TRP 178 HA 0.28 0.05 0.29 -0.75 4.62 4.48 1a4eA1 TRP 178 HB2 0.15 0.09 0.08 -0.04 3.23 3.51 1a4eA1 TRP 178 HB3 0.11 -0.03 -0.01 -0.04 3.23 3.26 1a4eA1 TRP 178 HD1 0.15 0.10 0.01 -0.04 7.22 7.44 1a4eA1 TRP 178 HE1 0.42 0.01 -0.17 -0.04 10.20 10.41 1a4eA1 TRP 178 HE3 0.17 -0.05 -0.06 -0.04 7.59 7.61 1a4eA1 TRP 178 HZ2 -0.71 0.05 -0.03 -0.04 7.44 6.71 1a4eA1 TRP 178 HZ3 0.20 -0.01 -0.09 -0.04 7.13 7.19 1a4eA1 TRP 178 HH2 -0.11 0.02 -0.07 -0.04 7.19 6.99 1a4eA1 ASP 179 H 0.25 0.44 -0.33 -0.55 8.40 8.22 1a4eA1 ASP 179 HA 0.15 -0.01 0.38 -0.75 4.63 4.39 1a4eA1 ASP 179 HB2 0.14 0.20 0.16 -0.04 2.71 3.17 1a4eA1 ASP 179 HB3 0.14 0.05 0.12 -0.04 2.70 2.98 1a4eA1 PHE 180 H 0.24 0.56 -0.12 -0.55 8.34 8.47 1a4eA1 PHE 180 HA 0.03 -0.03 0.40 -0.75 4.62 4.27 1a4eA1 PHE 180 HB2 -0.01 0.01 0.10 -0.04 3.15 3.21 1a4eA1 PHE 180 HB3 -0.06 0.17 0.16 -0.04 3.06 3.29 1a4eA1 PHE 180 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 1a4eA1 PHE 180 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 1a4eA1 PHE 180 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.18 1a4eA1 LEU 181 H 0.20 0.40 -0.09 -0.55 8.37 8.33 1a4eA1 LEU 181 HA -0.02 0.05 0.31 -0.75 4.35 3.93 1a4eA1 LEU 181 HB2 0.23 0.04 0.02 -0.04 1.64 1.90 1a4eA1 LEU 181 HB3 0.16 -0.05 -0.05 -0.04 1.64 1.67 1a4eA1 LEU 181 HG 0.01 0.13 0.05 -0.04 1.64 1.79 1a4eA1 LEU 181 HD13 -0.42 -0.02 -0.10 -0.04 0.93 0.35 1a4eA1 LEU 181 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.94 1a4eA1 THR 182 H 0.15 0.43 -0.37 -0.55 8.28 7.94 1a4eA1 THR 182 HA 0.05 0.12 0.67 -0.75 4.39 4.48 1a4eA1 THR 182 HB 0.04 -0.06 0.02 -0.04 4.32 4.28 1a4eA1 THR 182 HG23 0.18 -0.01 -0.16 -0.04 1.22 1.19 1a4eA1 THR 183 H -0.07 0.36 -0.37 -0.55 8.28 7.65 1a4eA1 THR 183 HA -0.03 0.05 0.58 -0.75 4.39 4.24 1a4eA1 THR 183 HB -0.23 0.04 0.15 -0.04 4.32 4.24 1a4eA1 THR 183 HG23 -0.07 -0.08 -0.02 -0.04 1.22 1.02 1a4eA1 PRO 184 HA -0.00 0.12 0.31 -0.51 4.44 4.35 1a4eA1 PRO 184 HB2 -0.02 -0.05 0.15 -0.04 2.28 2.31 1a4eA1 PRO 184 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1a4eA1 PRO 184 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1a4eA1 PRO 184 HG3 -0.01 0.11 0.13 -0.04 2.03 2.23 1a4eA1 PRO 184 HD2 -0.02 0.04 0.22 -0.04 3.68 3.87 1a4eA1 PRO 184 HD3 -0.02 0.24 0.34 -0.04 3.65 4.18 1a4eA1 GLU 185 H -0.04 0.14 -0.10 -0.55 8.60 8.05 1a4eA1 GLU 185 HA -0.06 0.04 0.45 -0.75 4.29 3.96 1a4eA1 GLU 185 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.11 1a4eA1 GLU 185 HB3 -0.06 0.04 0.11 -0.04 1.99 2.04 1a4eA1 GLU 185 HG2 -0.04 0.07 -0.13 -0.04 2.34 2.20 1a4eA1 GLU 185 HG3 0.19 -0.00 -0.06 -0.04 2.34 2.42 1a4eA1 ASN 186 H -0.13 0.55 -0.38 -0.55 8.53 8.03 1a4eA1 ASN 186 HA -0.15 0.06 0.85 -0.75 4.76 4.77 1a4eA1 ASN 186 HB2 -0.39 0.35 0.10 -0.04 2.88 2.89 1a4eA1 ASN 186 HB3 -0.54 -0.06 0.12 -0.04 2.79 2.26 1a4eA1 ASN 186 HD21 -0.60 -0.10 -0.01 -0.04 7.03 6.28 1a4eA1 ASN 186 HD22 -1.02 0.45 0.13 -0.04 7.74 7.26 1a4eA1 GLN 187 H -0.08 0.39 -0.11 -0.55 8.47 8.13 1a4eA1 GLN 187 HA -0.08 0.26 0.34 -0.75 4.36 4.14 1a4eA1 GLN 187 HB2 0.05 0.03 0.09 -0.04 2.15 2.28 1a4eA1 GLN 187 HB3 0.10 -0.07 0.12 -0.04 2.02 2.13 1a4eA1 GLN 187 HG2 0.01 0.07 -0.08 -0.04 2.40 2.37 1a4eA1 GLN 187 HG3 -0.01 0.09 -0.17 -0.04 2.39 2.25 1a4eA1 GLN 187 HE21 0.01 -0.08 0.01 -0.04 6.97 6.86 1a4eA1 GLN 187 HE22 0.01 0.29 -0.18 -0.04 7.69 7.77 1a4eA1 VAL 188 H -0.15 0.12 -0.47 -0.55 8.24 7.18 1a4eA1 VAL 188 HA -0.33 0.09 0.54 -0.75 4.13 3.68 1a4eA1 VAL 188 HB -0.19 -0.04 0.08 -0.04 2.12 1.92 1a4eA1 VAL 188 HG13 -0.16 0.04 -0.10 -0.04 0.97 0.70 1a4eA1 VAL 188 HG23 -0.28 -0.01 0.06 -0.04 0.95 0.68 1a4eA1 ALA 189 H -0.14 0.47 -0.31 -0.55 8.40 7.87 1a4eA1 ALA 189 HA -0.16 0.09 0.64 -0.75 4.34 4.16 1a4eA1 ALA 189 HB3 -0.00 0.04 0.17 -0.04 1.41 1.58 1a4eA1 ILE 190 H -0.23 0.51 -0.31 -0.55 8.25 7.67 1a4eA1 ILE 190 HA -0.05 -0.01 0.25 -0.75 4.18 3.62 1a4eA1 ILE 190 HB -0.27 0.17 0.16 -0.04 1.89 1.91 1a4eA1 ILE 190 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.41 1a4eA1 ILE 190 HG13 -0.05 -0.08 -0.15 -0.04 1.21 0.89 1a4eA1 ILE 190 HG23 -0.62 -0.02 0.09 -0.04 0.93 0.34 1a4eA1 ILE 190 HD13 -0.30 -0.02 -0.05 -0.04 0.88 0.47 1a4eA1 HIS 191 H -0.09 0.29 -0.16 -0.55 8.41 7.91 1a4eA1 HIS 191 HA -0.07 -0.01 0.37 -0.75 4.63 4.17 1a4eA1 HIS 191 HB2 -0.17 -0.02 0.06 -0.04 3.26 3.10 1a4eA1 HIS 191 HB3 -0.19 0.09 0.07 -0.04 3.20 3.13 1a4eA1 HIS 191 HD2 -0.05 -0.05 -0.00 -0.04 6.97 6.82 1a4eA1 HIS 191 HE1 -0.14 -0.05 -0.13 -0.04 7.75 7.38 1a4eA1 GLN 192 H -0.20 0.23 -0.33 -0.55 8.47 7.62 1a4eA1 GLN 192 HA -0.34 0.02 0.27 -0.75 4.36 3.56 1a4eA1 GLN 192 HB2 -0.52 0.02 -0.34 -0.04 2.15 1.27 1a4eA1 GLN 192 HB3 -0.63 0.21 -0.08 -0.04 2.02 1.47 1a4eA1 GLN 192 HG2 -1.78 -0.19 -0.20 -0.04 2.40 0.19 1a4eA1 GLN 192 HG3 -2.08 0.04 -0.29 -0.04 2.39 0.02 1a4eA1 GLN 192 HE21 -0.18 0.03 -0.08 -0.04 6.97 6.71 1a4eA1 GLN 192 HE22 -0.58 0.01 -0.08 -0.04 7.69 6.99 1a4eA1 VAL 193 H -0.05 0.53 -0.09 -0.55 8.24 8.08 1a4eA1 VAL 193 HA 0.28 0.01 0.36 -0.75 4.13 4.03 1a4eA1 VAL 193 HB 0.20 0.08 0.05 -0.04 2.12 2.40 1a4eA1 VAL 193 HG13 0.70 -0.01 -0.13 -0.04 0.97 1.50 1a4eA1 VAL 193 HG23 0.22 0.06 -0.09 -0.04 0.95 1.09 1a4eA1 MET 194 H 0.16 0.51 -0.31 -0.55 8.47 8.28 1a4eA1 MET 194 HA 0.32 0.00 0.30 -0.75 4.52 4.39 1a4eA1 MET 194 HB2 0.17 0.23 0.15 -0.04 2.15 2.66 1a4eA1 MET 194 HB3 0.20 -0.07 -0.04 -0.04 2.03 2.08 1a4eA1 MET 194 HG2 0.21 0.20 0.05 -0.04 2.63 3.05 1a4eA1 MET 194 HG3 0.16 -0.07 0.03 -0.04 2.56 2.64 1a4eA1 MET 194 HE3 0.22 0.03 -0.03 -0.04 2.10 2.28 1a4eA1 ILE 195 H 0.04 0.36 -0.20 -0.55 8.25 7.90 1a4eA1 ILE 195 HA 0.07 -0.02 0.34 -0.75 4.18 3.81 1a4eA1 ILE 195 HB -0.11 0.11 0.09 -0.04 1.89 1.94 1a4eA1 ILE 195 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.37 1a4eA1 ILE 195 HG13 -0.02 0.25 0.07 -0.04 1.21 1.46 1a4eA1 ILE 195 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1a4eA1 ILE 195 HD13 -0.29 -0.03 -0.09 -0.04 0.88 0.43 1a4eA1 LEU 196 H 0.03 0.52 -0.18 -0.55 8.37 8.19 1a4eA1 LEU 196 HA -0.01 0.03 0.24 -0.75 4.35 3.85 1a4eA1 LEU 196 HB2 0.01 -0.03 0.01 -0.04 1.64 1.58 1a4eA1 LEU 196 HB3 0.11 0.08 0.11 -0.04 1.64 1.90 1a4eA1 LEU 196 HG -0.58 0.03 -0.29 -0.04 1.64 0.76 1a4eA1 LEU 196 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1a4eA1 LEU 196 HD23 0.30 -0.02 -0.08 -0.04 0.89 1.05 1a4eA1 PHE 197 H 0.33 0.49 -0.22 -0.55 8.34 8.38 1a4eA1 PHE 197 HA 0.11 0.11 0.53 -0.75 4.62 4.62 1a4eA1 PHE 197 HB2 0.19 0.15 0.07 -0.04 3.15 3.51 1a4eA1 PHE 197 HB3 0.11 -0.07 0.07 -0.04 3.06 3.13 1a4eA1 PHE 197 HD2 0.20 0.08 -0.13 -0.04 7.28 7.38 1a4eA1 PHE 197 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.32 1a4eA1 PHE 197 HZ -0.95 -0.03 -0.05 -0.04 7.32 6.24 1a4eA1 SER 198 H 0.16 0.30 -0.44 -0.55 8.46 7.94 1a4eA1 SER 198 HA 0.15 0.03 0.69 -0.75 4.49 4.60 1a4eA1 SER 198 HB2 0.10 -0.13 0.15 -0.04 3.95 4.03 1a4eA1 SER 198 HB3 0.13 0.15 0.12 -0.04 3.93 4.29 1a4eA1 ASP 199 H 0.08 0.10 0.09 -0.55 8.40 8.12 1a4eA1 ASP 199 HA 0.07 0.17 0.41 -0.75 4.63 4.53 1a4eA1 ASP 199 HB2 0.06 -0.05 0.06 -0.04 2.71 2.74 1a4eA1 ASP 199 HB3 0.05 0.07 0.02 -0.04 2.70 2.80 1a4eA1 ARG 200 H 0.07 0.03 -0.40 -0.55 8.46 7.61 1a4eA1 ARG 200 HA 0.06 0.07 0.48 -0.75 4.34 4.20 1a4eA1 ARG 200 HB2 0.07 0.04 0.01 -0.04 1.90 1.97 1a4eA1 ARG 200 HB3 0.08 0.06 0.00 -0.04 1.80 1.90 1a4eA1 ARG 200 HG2 0.06 0.02 0.00 -0.04 1.67 1.71 1a4eA1 ARG 200 HG3 0.07 -0.09 -0.04 -0.04 1.67 1.56 1a4eA1 ARG 200 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.24 1a4eA1 ARG 200 HD3 0.11 0.06 0.02 -0.04 3.22 3.37 1a4eA1 GLY 201 H 0.05 0.46 -0.33 -0.55 8.43 8.06 1a4eA1 GLY 201 HA2 0.04 0.02 0.51 -0.51 4.01 4.06 1a4eA1 GLY 201 HA3 -0.01 0.37 0.39 -0.51 4.01 4.25 1a4eA1 THR 202 H 0.04 0.31 -0.60 -0.55 8.28 7.49 1a4eA1 THR 202 HA 0.03 0.29 0.68 -0.75 4.39 4.63 1a4eA1 THR 202 HB 0.02 -0.08 -0.06 -0.04 4.32 4.15 1a4eA1 THR 202 HG23 0.02 -0.01 -0.40 -0.04 1.22 0.80 1a4eA1 PRO 203 HA 0.04 0.07 0.65 -0.51 4.44 4.69 1a4eA1 PRO 203 HB2 0.02 -0.09 -0.14 -0.04 2.28 2.03 1a4eA1 PRO 203 HB3 0.06 0.09 0.10 -0.04 2.02 2.22 1a4eA1 PRO 203 HG2 0.12 -0.02 0.01 -0.04 2.03 2.10 1a4eA1 PRO 203 HG3 0.09 0.18 0.09 -0.04 2.03 2.35 1a4eA1 PRO 203 HD2 0.05 0.07 0.04 -0.04 3.68 3.80 1a4eA1 PRO 203 HD3 0.06 0.26 -0.36 -0.04 3.65 3.57 1a4eA1 ALA 204 H 0.03 0.62 0.27 -0.55 8.40 8.77 1a4eA1 ALA 204 HA 0.06 0.03 0.26 -0.75 4.34 3.93 1a4eA1 ALA 204 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.26 1a4eA1 ASN 205 H -0.01 0.32 -0.08 -0.55 8.53 8.21 1a4eA1 ASN 205 HA -0.19 0.10 0.21 -0.75 4.76 4.13 1a4eA1 ASN 205 HB2 -0.12 -0.13 0.09 -0.04 2.88 2.68 1a4eA1 ASN 205 HB3 -0.11 0.21 0.08 -0.04 2.79 2.92 1a4eA1 ASN 205 HD21 -0.01 0.06 -0.18 -0.04 7.03 6.85 1a4eA1 ASN 205 HD22 -0.01 0.13 -0.32 -0.04 7.74 7.50 1a4eA1 TYR 206 H -0.26 0.17 0.06 -0.55 8.29 7.71 1a4eA1 TYR 206 HA -0.24 0.17 0.36 -0.75 4.56 4.10 1a4eA1 TYR 206 HB2 -0.43 -0.02 0.02 -0.04 3.06 2.59 1a4eA1 TYR 206 HB3 -1.62 0.07 -0.03 -0.04 2.98 1.36 1a4eA1 TYR 206 HD2 -0.14 0.05 -0.10 -0.04 7.15 6.92 1a4eA1 TYR 206 HE2 0.05 0.04 -0.17 -0.04 6.85 6.74 1a4eA1 ARG 207 H -0.00 0.02 -0.32 -0.55 8.46 7.60 1a4eA1 ARG 207 HA 0.14 0.16 0.51 -0.75 4.34 4.40 1a4eA1 ARG 207 HB2 -0.04 -0.01 -0.07 -0.04 1.90 1.74 1a4eA1 ARG 207 HB3 -0.14 0.02 0.05 -0.04 1.80 1.69 1a4eA1 ARG 207 HG2 0.05 0.06 -0.00 -0.04 1.67 1.74 1a4eA1 ARG 207 HG3 0.07 -0.12 -0.11 -0.04 1.67 1.48 1a4eA1 ARG 207 HD2 0.04 0.06 -0.07 -0.04 3.22 3.21 1a4eA1 ARG 207 HD3 -0.01 -0.09 -0.12 -0.04 3.22 2.96 1a4eA1 SER 208 H 0.03 0.25 -0.50 -0.55 8.46 7.69 1a4eA1 SER 208 HA -0.02 0.17 0.73 -0.75 4.49 4.62 1a4eA1 SER 208 HB2 -0.01 0.15 0.20 -0.04 3.95 4.25 1a4eA1 SER 208 HB3 -0.03 -0.00 -0.18 -0.04 3.93 3.68 1a4eA1 MET 209 H 0.25 0.36 -0.27 -0.55 8.47 8.26 1a4eA1 MET 209 HA 0.02 0.04 0.63 -0.75 4.52 4.47 1a4eA1 MET 209 HB2 0.21 0.05 0.17 -0.04 2.15 2.54 1a4eA1 MET 209 HB3 0.13 0.04 -0.01 -0.04 2.03 2.15 1a4eA1 MET 209 HG2 0.19 -0.02 -0.07 -0.04 2.63 2.68 1a4eA1 MET 209 HG3 0.33 0.06 -0.21 -0.04 2.56 2.70 1a4eA1 MET 209 HE3 0.14 0.04 -0.11 -0.04 2.10 2.14 1a4eA1 HIS 210 H 0.18 0.15 0.17 -0.55 8.41 8.36 1a4eA1 HIS 210 HA 0.40 0.20 0.97 -0.75 4.63 5.45 1a4eA1 HIS 210 HB2 0.12 0.05 0.02 -0.04 3.26 3.42 1a4eA1 HIS 210 HB3 -0.33 0.04 0.06 -0.04 3.20 2.94 1a4eA1 HIS 210 HD2 0.28 0.04 -0.01 -0.04 6.97 7.22 1a4eA1 HIS 210 HE1 0.12 0.07 0.01 -0.04 7.75 7.91 1a4eA1 GLY 211 H -0.04 0.47 0.30 -0.55 8.43 8.62 1a4eA1 GLY 211 HA2 0.15 0.28 0.67 -0.51 4.01 4.60 1a4eA1 GLY 211 HA3 -0.44 -0.00 0.25 -0.51 4.01 3.31 1a4eA1 TYR 212 H 0.07 0.71 0.22 -0.55 8.29 8.75 1a4eA1 TYR 212 HA -0.41 0.23 0.92 -0.75 4.56 4.54 1a4eA1 TYR 212 HB2 -0.26 0.19 -0.19 -0.04 3.06 2.75 1a4eA1 TYR 212 HB3 -0.46 -0.06 0.07 -0.04 2.98 2.49 1a4eA1 TYR 212 HD2 -0.32 0.05 -0.38 -0.04 7.15 6.46 1a4eA1 TYR 212 HE2 0.13 0.12 -0.20 -0.04 6.85 6.85 1a4eA1 SER 213 H -0.76 0.46 0.26 -0.55 8.46 7.87 1a4eA1 SER 213 HA -1.82 0.07 0.48 -0.75 4.49 2.47 1a4eA1 SER 213 HB2 -0.28 0.04 0.10 -0.04 3.95 3.77 1a4eA1 SER 213 HB3 -0.89 -0.08 0.17 -0.04 3.93 3.09 1a4eA1 GLY 214 H -0.39 0.05 -0.20 -0.55 8.43 7.35 1a4eA1 GLY 214 HA2 -0.33 0.38 0.35 -0.51 4.01 3.90 1a4eA1 GLY 214 HA3 -0.39 0.03 0.53 -0.51 4.01 3.67 1a4eA1 HIS 215 H -0.32 0.53 -0.15 -0.55 8.41 7.91 1a4eA1 HIS 215 HA -0.10 0.05 0.55 -0.75 4.63 4.38 1a4eA1 HIS 215 HB2 -0.24 0.04 -0.09 -0.04 3.26 2.93 1a4eA1 HIS 215 HB3 -0.17 -0.04 0.11 -0.04 3.20 3.06 1a4eA1 HIS 215 HD2 -0.01 0.12 0.08 -0.04 6.97 7.11 1a4eA1 HIS 215 HE1 -0.06 -0.09 -0.10 -0.04 7.75 7.45 1a4eA1 THR 216 H 0.08 0.07 0.19 -0.55 8.28 8.08 1a4eA1 THR 216 HA -0.04 0.31 0.78 -0.75 4.39 4.69 1a4eA1 THR 216 HB 0.22 -0.16 0.14 -0.04 4.32 4.48 1a4eA1 THR 216 HG23 0.39 -0.01 -0.02 -0.04 1.22 1.54 1a4eA1 TYR 217 H 0.21 0.59 0.38 -0.55 8.29 8.92 1a4eA1 TYR 217 HA 0.20 0.04 0.91 -0.75 4.56 4.95 1a4eA1 TYR 217 HB2 -0.02 -0.05 0.05 -0.04 3.06 3.00 1a4eA1 TYR 217 HB3 0.36 0.15 0.11 -0.04 2.98 3.56 1a4eA1 TYR 217 HD2 0.11 0.12 -0.23 -0.04 7.15 7.10 1a4eA1 TYR 217 HE2 0.09 0.07 -0.05 -0.04 6.85 6.91 1a4eA1 LYS 218 H 0.44 0.72 0.17 -0.55 8.42 9.19 1a4eA1 LYS 218 HA 0.42 0.33 1.13 -0.75 4.32 5.45 1a4eA1 LYS 218 HB2 0.22 0.01 -0.02 -0.04 1.87 2.05 1a4eA1 LYS 218 HB3 0.20 0.02 -0.06 -0.04 1.79 1.91 1a4eA1 LYS 218 HG2 0.39 0.02 -0.11 -0.04 1.46 1.71 1a4eA1 LYS 218 HG3 0.38 -0.10 -0.34 -0.04 1.46 1.35 1a4eA1 LYS 218 HD2 -0.54 0.01 -0.08 -0.04 1.69 1.04 1a4eA1 LYS 218 HD3 0.09 -0.11 -0.06 -0.04 1.68 1.56 1a4eA1 LYS 218 HE2 0.15 -0.01 -0.02 -0.04 2.99 3.07 1a4eA1 LYS 218 HE3 0.03 0.07 -0.12 -0.04 2.99 2.93 1a4eA1 TRP 219 H 0.50 0.47 0.27 -0.55 7.97 8.67 1a4eA1 TRP 219 HA 0.27 0.35 1.14 -0.75 4.62 5.63 1a4eA1 TRP 219 HB2 0.23 -0.07 0.03 -0.04 3.23 3.38 1a4eA1 TRP 219 HB3 0.23 0.05 -0.05 -0.04 3.23 3.42 1a4eA1 TRP 219 HD1 0.27 0.13 -0.61 -0.04 7.22 6.97 1a4eA1 TRP 219 HE1 0.08 0.02 -0.11 -0.04 10.20 10.15 1a4eA1 TRP 219 HE3 0.05 -0.01 -0.19 -0.04 7.59 7.40 1a4eA1 TRP 219 HZ2 -0.06 0.01 -0.13 -0.04 7.44 7.22 1a4eA1 TRP 219 HZ3 -0.17 -0.01 -0.15 -0.04 7.13 6.75 1a4eA1 TRP 219 HH2 0.13 -0.01 -0.16 -0.04 7.19 7.11 1a4eA1 SER 220 H 0.42 0.50 0.41 -0.55 8.46 9.25 1a4eA1 SER 220 HA 0.45 0.22 1.22 -0.75 4.49 5.63 1a4eA1 SER 220 HB2 0.47 -0.09 0.07 -0.04 3.95 4.36 1a4eA1 SER 220 HB3 0.45 0.06 -0.02 -0.04 3.93 4.38 1a4eA1 ASN 221 H 0.26 0.51 0.17 -0.55 8.53 8.92 1a4eA1 ASN 221 HA -0.00 0.07 0.59 -0.75 4.76 4.67 1a4eA1 ASN 221 HB2 0.04 0.02 0.06 -0.04 2.88 2.96 1a4eA1 ASN 221 HB3 0.12 0.07 -0.56 -0.04 2.79 2.38 1a4eA1 ASN 221 HD21 0.10 -0.10 0.04 -0.04 7.03 7.02 1a4eA1 ASN 221 HD22 0.10 0.20 0.07 -0.04 7.74 8.07 1a4eA1 LYS 222 H -0.10 0.23 0.08 -0.55 8.42 8.08 1a4eA1 LYS 222 HA 0.06 0.14 0.41 -0.75 4.32 4.17 1a4eA1 LYS 222 HB2 -0.06 -0.00 0.12 -0.04 1.87 1.88 1a4eA1 LYS 222 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 1a4eA1 LYS 222 HG2 -0.03 0.01 0.05 -0.04 1.46 1.46 1a4eA1 LYS 222 HG3 -0.50 -0.03 0.05 -0.04 1.46 0.94 1a4eA1 LYS 222 HD2 -0.11 0.02 0.05 -0.04 1.69 1.60 1a4eA1 LYS 222 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.61 1a4eA1 LYS 222 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 1a4eA1 LYS 222 HE3 -0.17 0.12 0.03 -0.04 2.99 2.92 1a4eA1 ASN 223 H 0.07 0.02 -0.34 -0.55 8.53 7.73 1a4eA1 ASN 223 HA 0.06 0.15 0.55 -0.75 4.76 4.77 1a4eA1 ASN 223 HB2 0.08 -0.12 -0.02 -0.04 2.88 2.79 1a4eA1 ASN 223 HB3 0.06 0.04 0.07 -0.04 2.79 2.92 1a4eA1 ASN 223 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 1a4eA1 ASN 223 HD22 0.04 0.03 0.00 -0.04 7.74 7.77 1a4eA1 GLY 224 H 0.16 0.31 -0.20 -0.55 8.43 8.16 1a4eA1 GLY 224 HA2 0.17 0.06 0.24 -0.51 4.01 3.98 1a4eA1 GLY 224 HA3 0.16 0.18 0.81 -0.51 4.01 4.65 1a4eA1 ASP 225 H 0.17 -0.07 -0.07 -0.55 8.40 7.88 1a4eA1 ASP 225 HA 0.14 0.09 0.55 -0.75 4.63 4.65 1a4eA1 ASP 225 HB2 0.13 0.00 0.06 -0.04 2.71 2.87 1a4eA1 ASP 225 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 1a4eA1 TRP 226 H -0.22 0.16 0.27 -0.55 7.97 7.63 1a4eA1 TRP 226 HA 0.18 0.34 1.10 -0.75 4.62 5.48 1a4eA1 TRP 226 HB2 0.03 0.05 -0.02 -0.04 3.23 3.25 1a4eA1 TRP 226 HB3 0.09 0.05 -0.25 -0.04 3.23 3.08 1a4eA1 TRP 226 HD1 -0.08 0.20 0.03 -0.04 7.22 7.33 1a4eA1 TRP 226 HE1 -0.18 0.16 0.09 -0.04 10.20 10.22 1a4eA1 TRP 226 HE3 -0.25 0.13 -0.32 -0.04 7.59 7.12 1a4eA1 TRP 226 HZ2 -0.21 0.04 -0.06 -0.04 7.44 7.17 1a4eA1 TRP 226 HZ3 -1.38 -0.01 -0.14 -0.04 7.13 5.57 1a4eA1 TRP 226 HH2 -0.28 -0.03 -0.03 -0.04 7.19 6.80 1a4eA1 HIS 227 H 0.47 0.71 0.40 -0.55 8.41 9.44 1a4eA1 HIS 227 HA -0.30 0.08 0.99 -0.75 4.63 4.64 1a4eA1 HIS 227 HB2 0.12 0.02 0.02 -0.04 3.26 3.38 1a4eA1 HIS 227 HB3 0.05 0.05 0.10 -0.04 3.20 3.35 1a4eA1 HIS 227 HD2 -0.05 -0.11 -0.29 -0.04 6.97 6.48 1a4eA1 HIS 227 HE1 -0.01 0.01 -0.10 -0.04 7.75 7.61 1a4eA1 TYR 228 H 0.06 0.48 0.35 -0.55 8.29 8.63 1a4eA1 TYR 228 HA 0.34 0.26 0.91 -0.75 4.56 5.32 1a4eA1 TYR 228 HB2 0.05 -0.01 0.16 -0.04 3.06 3.22 1a4eA1 TYR 228 HB3 0.42 0.03 0.04 -0.04 2.98 3.43 1a4eA1 TYR 228 HD2 0.13 0.10 -0.14 -0.04 7.15 7.20 1a4eA1 TYR 228 HE2 0.26 -0.04 -0.03 -0.04 6.85 6.99 1a4eA1 VAL 229 H 0.22 0.63 0.39 -0.55 8.24 8.93 1a4eA1 VAL 229 HA 0.15 0.46 1.14 -0.75 4.13 5.13 1a4eA1 VAL 229 HB -0.67 -0.01 -0.01 -0.04 2.12 1.40 1a4eA1 VAL 229 HG13 -0.23 0.00 -0.27 -0.04 0.97 0.42 1a4eA1 VAL 229 HG23 -1.31 0.00 -0.16 -0.04 0.95 -0.56 1a4eA1 GLN 230 H -0.22 0.44 0.34 -0.55 8.47 8.48 1a4eA1 GLN 230 HA -0.39 0.22 0.75 -0.75 4.36 4.18 1a4eA1 GLN 230 HB2 -0.72 -0.05 0.10 -0.04 2.15 1.44 1a4eA1 GLN 230 HB3 -0.56 0.03 0.01 -0.04 2.02 1.46 1a4eA1 GLN 230 HG2 -0.64 0.21 0.03 -0.04 2.40 1.97 1a4eA1 GLN 230 HG3 -2.38 -0.08 -0.25 -0.04 2.39 -0.36 1a4eA1 GLN 230 HE21 -0.47 0.17 -0.05 -0.04 6.97 6.59 1a4eA1 GLN 230 HE22 -0.56 -0.11 -0.11 -0.04 7.69 6.87 1a4eA1 VAL 231 H -0.46 0.14 0.18 -0.55 8.24 7.55 1a4eA1 VAL 231 HA -0.15 0.31 1.01 -0.75 4.13 4.54 1a4eA1 VAL 231 HB -0.57 -0.07 0.07 -0.04 2.12 1.50 1a4eA1 VAL 231 HG13 -0.35 0.03 -0.15 -0.04 0.97 0.46 1a4eA1 VAL 231 HG23 -0.54 0.01 -0.15 -0.04 0.95 0.24 1a4eA1 HIS 232 H 0.09 0.75 0.35 -0.55 8.41 9.06 1a4eA1 HIS 232 HA -0.26 0.24 0.96 -0.75 4.63 4.81 1a4eA1 HIS 232 HB2 0.05 -0.05 0.11 -0.04 3.26 3.32 1a4eA1 HIS 232 HB3 -0.12 0.00 -0.02 -0.04 3.20 3.02 1a4eA1 HIS 232 HD2 -0.09 0.07 -0.37 -0.04 6.97 6.54 1a4eA1 HIS 232 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.69 1a4eA1 ILE 233 H -0.24 0.82 0.19 -0.55 8.25 8.47 1a4eA1 ILE 233 HA 0.16 0.16 0.74 -0.75 4.18 4.49 1a4eA1 ILE 233 HB -0.31 -0.04 0.13 -0.04 1.89 1.64 1a4eA1 ILE 233 HG12 0.15 -0.01 -0.24 -0.04 1.49 1.35 1a4eA1 ILE 233 HG13 0.00 -0.06 -0.40 -0.04 1.21 0.71 1a4eA1 ILE 233 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 1a4eA1 ILE 233 HD13 -0.10 0.01 -0.19 -0.04 0.88 0.56 1a4eA1 LYS 234 H 0.26 0.69 0.17 -0.55 8.42 8.99 1a4eA1 LYS 234 HA 0.08 0.06 0.67 -0.75 4.32 4.38 1a4eA1 LYS 234 HB2 0.31 -0.01 0.12 -0.04 1.87 2.25 1a4eA1 LYS 234 HB3 0.07 0.03 -0.02 -0.04 1.79 1.83 1a4eA1 LYS 234 HG2 0.23 0.06 -0.09 -0.04 1.46 1.61 1a4eA1 LYS 234 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.35 1a4eA1 LYS 234 HD2 -1.05 0.01 -0.03 -0.04 1.69 0.57 1a4eA1 LYS 234 HD3 -0.38 -0.04 -0.22 -0.04 1.68 1.00 1a4eA1 LYS 234 HE2 -0.10 0.01 -0.06 -0.04 2.99 2.80 1a4eA1 LYS 234 HE3 -0.12 -0.01 -0.07 -0.04 2.99 2.75 1a4eA1 THR 235 H 0.80 0.13 0.10 -0.55 8.28 8.76 1a4eA1 THR 235 HA -0.34 0.12 0.70 -0.75 4.39 4.11 1a4eA1 THR 235 HB 0.24 0.41 0.05 -0.04 4.32 4.97 1a4eA1 THR 235 HG23 0.07 -0.07 -0.25 -0.04 1.22 0.94 1a4eA1 ASP 236 H -0.29 0.64 0.44 -0.55 8.40 8.64 1a4eA1 ASP 236 HA 0.01 0.09 0.60 -0.75 4.63 4.58 1a4eA1 ASP 236 HB2 -0.13 0.10 0.07 -0.04 2.71 2.71 1a4eA1 ASP 236 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1a4eA1 GLN 237 H -0.24 0.13 -0.05 -0.55 8.47 7.77 1a4eA1 GLN 237 HA -0.08 0.10 0.63 -0.75 4.36 4.27 1a4eA1 GLN 237 HB2 -0.17 0.23 0.04 -0.04 2.15 2.20 1a4eA1 GLN 237 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.88 1a4eA1 GLN 237 HG2 -0.17 -0.03 -0.00 -0.04 2.40 2.16 1a4eA1 GLN 237 HG3 -0.12 0.01 0.00 -0.04 2.39 2.24 1a4eA1 GLN 237 HE21 -1.09 0.16 0.23 -0.04 6.97 6.23 1a4eA1 GLN 237 HE22 -0.65 0.49 0.24 -0.04 7.69 7.73 1a4eA1 GLY 238 H -0.03 0.04 -0.51 -0.55 8.43 7.38 1a4eA1 GLY 238 HA2 0.05 -0.02 0.27 -0.51 4.01 3.80 1a4eA1 GLY 238 HA3 0.01 0.14 0.36 -0.51 4.01 4.01 1a4eA1 ILE 239 H 0.02 0.05 0.07 -0.55 8.25 7.84 1a4eA1 ILE 239 HA -0.05 0.19 0.37 -0.75 4.18 3.94 1a4eA1 ILE 239 HB 0.02 -0.04 0.11 -0.04 1.89 1.94 1a4eA1 ILE 239 HG12 -0.12 -0.06 0.04 -0.04 1.49 1.30 1a4eA1 ILE 239 HG13 -0.05 -0.01 0.02 -0.04 1.21 1.13 1a4eA1 ILE 239 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 1a4eA1 ILE 239 HD13 -0.56 0.03 -0.07 -0.04 0.88 0.23 1a4eA1 LYS 240 H 0.00 0.56 0.35 -0.55 8.42 8.78 1a4eA1 LYS 240 HA 0.02 0.04 0.61 -0.75 4.32 4.23 1a4eA1 LYS 240 HB2 0.01 0.15 -0.12 -0.04 1.87 1.86 1a4eA1 LYS 240 HB3 0.01 -0.06 0.11 -0.04 1.79 1.80 1a4eA1 LYS 240 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 1a4eA1 LYS 240 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1a4eA1 LYS 240 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1a4eA1 LYS 240 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1a4eA1 LYS 240 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1a4eA1 LYS 240 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1a4eA1 ASN 241 H 0.02 0.16 0.15 -0.55 8.53 8.31 1a4eA1 ASN 241 HA 0.03 0.11 1.05 -0.75 4.76 5.20 1a4eA1 ASN 241 HB2 0.03 -0.13 -0.09 -0.04 2.88 2.65 1a4eA1 ASN 241 HB3 0.04 0.40 0.08 -0.04 2.79 3.27 1a4eA1 ASN 241 HD21 0.04 -0.02 -0.21 -0.04 7.03 6.81 1a4eA1 ASN 241 HD22 0.04 -0.05 -0.21 -0.04 7.74 7.48 1a4eA1 LEU 242 H 0.03 0.83 0.27 -0.55 8.37 8.95 1a4eA1 LEU 242 HA 0.01 0.08 0.89 -0.75 4.35 4.57 1a4eA1 LEU 242 HB2 0.00 0.16 -0.03 -0.04 1.64 1.73 1a4eA1 LEU 242 HB3 -0.01 -0.13 0.03 -0.04 1.64 1.49 1a4eA1 LEU 242 HG 0.02 -0.01 -0.34 -0.04 1.64 1.27 1a4eA1 LEU 242 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.71 1a4eA1 LEU 242 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1a4eA1 THR 243 H 0.01 0.06 0.15 -0.55 8.28 7.95 1a4eA1 THR 243 HA 0.05 0.21 0.73 -0.75 4.39 4.62 1a4eA1 THR 243 HB 0.03 -0.01 0.15 -0.04 4.32 4.44 1a4eA1 THR 243 HG23 0.01 0.04 0.04 -0.04 1.22 1.26 1a4eA1 ILE 244 H 0.11 0.20 0.12 -0.55 8.25 8.13 1a4eA1 ILE 244 HA 0.05 0.17 0.33 -0.75 4.18 3.98 1a4eA1 ILE 244 HB 0.13 0.09 0.08 -0.04 1.89 2.15 1a4eA1 ILE 244 HG12 0.09 0.07 -0.01 -0.04 1.49 1.61 1a4eA1 ILE 244 HG13 0.08 -0.04 -0.06 -0.04 1.21 1.15 1a4eA1 ILE 244 HG23 0.24 -0.00 -0.02 -0.04 0.93 1.11 1a4eA1 ILE 244 HD13 0.05 0.02 -0.00 -0.04 0.88 0.90 1a4eA1 GLU 245 H 0.07 0.03 -0.27 -0.55 8.60 7.88 1a4eA1 GLU 245 HA 0.05 0.14 0.39 -0.75 4.29 4.12 1a4eA1 GLU 245 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1a4eA1 GLU 245 HB3 0.03 0.06 0.02 -0.04 1.99 2.05 1a4eA1 GLU 245 HG2 0.12 0.08 -0.01 -0.04 2.34 2.49 1a4eA1 GLU 245 HG3 0.14 -0.10 0.02 -0.04 2.34 2.36 1a4eA1 GLU 246 H 0.01 0.05 -0.16 -0.55 8.60 7.96 1a4eA1 GLU 246 HA -0.03 0.06 0.48 -0.75 4.29 4.05 1a4eA1 GLU 246 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 1a4eA1 GLU 246 HB3 -0.06 0.07 0.03 -0.04 1.99 1.99 1a4eA1 GLU 246 HG2 -0.02 0.06 0.06 -0.04 2.34 2.39 1a4eA1 GLU 246 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.27 1a4eA1 ALA 247 H -0.01 0.49 -0.18 -0.55 8.40 8.15 1a4eA1 ALA 247 HA -0.07 -0.00 0.36 -0.75 4.34 3.87 1a4eA1 ALA 247 HB3 -0.00 0.09 -0.04 -0.04 1.41 1.41 1a4eA1 THR 248 H 0.00 0.39 -0.26 -0.55 8.28 7.86 1a4eA1 THR 248 HA -0.01 0.08 0.50 -0.75 4.39 4.22 1a4eA1 THR 248 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1a4eA1 THR 248 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1a4eA1 LYS 249 H -0.02 0.41 -0.11 -0.55 8.42 8.14 1a4eA1 LYS 249 HA -0.02 0.04 0.48 -0.75 4.32 4.06 1a4eA1 LYS 249 HB2 -0.04 0.10 0.22 -0.04 1.87 2.10 1a4eA1 LYS 249 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.69 1a4eA1 LYS 249 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1a4eA1 LYS 249 HG3 -0.01 0.09 0.12 -0.04 1.46 1.62 1a4eA1 LYS 249 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1a4eA1 LYS 249 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1a4eA1 LYS 249 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1a4eA1 LYS 249 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1a4eA1 ILE 250 H -0.09 0.59 -0.06 -0.55 8.25 8.14 1a4eA1 ILE 250 HA -0.11 -0.05 0.44 -0.75 4.18 3.71 1a4eA1 ILE 250 HB -0.22 0.15 0.12 -0.04 1.89 1.89 1a4eA1 ILE 250 HG12 -0.29 -0.07 0.04 -0.04 1.49 1.13 1a4eA1 ILE 250 HG13 -0.17 0.10 0.12 -0.04 1.21 1.21 1a4eA1 ILE 250 HG23 -0.55 -0.00 -0.00 -0.04 0.93 0.33 1a4eA1 ILE 250 HD13 -0.47 -0.02 -0.07 -0.04 0.88 0.29 1a4eA1 ALA 251 H -0.05 0.47 -0.31 -0.55 8.40 7.96 1a4eA1 ALA 251 HA -0.02 -0.10 0.29 -0.75 4.34 3.75 1a4eA1 ALA 251 HB3 -0.02 0.09 0.08 -0.04 1.41 1.52 1a4eA1 GLY 252 H -0.02 0.29 -0.48 -0.55 8.43 7.67 1a4eA1 GLY 252 HA2 -0.01 0.08 0.63 -0.51 4.01 4.20 1a4eA1 GLY 252 HA3 -0.01 0.00 0.27 -0.51 4.01 3.76 1a4eA1 SER 253 H -0.02 0.37 0.07 -0.55 8.46 8.34 1a4eA1 SER 253 HA -0.00 0.07 0.57 -0.75 4.49 4.38 1a4eA1 SER 253 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 1a4eA1 SER 253 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 1a4eA1 ASN 254 H -0.00 0.60 0.01 -0.55 8.53 8.60 1a4eA1 ASN 254 HA 0.04 0.18 0.71 -0.75 4.76 4.93 1a4eA1 ASN 254 HB2 0.08 0.05 -0.13 -0.04 2.88 2.83 1a4eA1 ASN 254 HB3 0.13 -0.03 0.16 -0.04 2.79 3.01 1a4eA1 ASN 254 HD21 0.09 0.02 -0.11 -0.04 7.03 6.99 1a4eA1 ASN 254 HD22 0.22 0.02 -0.03 -0.04 7.74 7.92 1a4eA1 PRO 255 HA 0.03 0.01 0.56 -0.51 4.44 4.52 1a4eA1 PRO 255 HB2 0.01 0.03 -0.05 -0.04 2.28 2.22 1a4eA1 PRO 255 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1a4eA1 PRO 255 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1a4eA1 PRO 255 HG3 -0.00 0.29 0.04 -0.04 2.03 2.31 1a4eA1 PRO 255 HD2 0.02 0.03 0.09 -0.04 3.68 3.78 1a4eA1 PRO 255 HD3 0.02 0.28 -0.28 -0.04 3.65 3.63 1a4eA1 ASP 256 H 0.07 0.15 -0.42 -0.55 8.40 7.65 1a4eA1 ASP 256 HA 0.13 0.19 0.81 -0.75 4.63 5.01 1a4eA1 ASP 256 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 1a4eA1 ASP 256 HB3 0.04 -0.05 0.15 -0.04 2.70 2.80 1a4eA1 TYR 257 H 0.19 0.36 -0.32 -0.55 8.29 7.97 1a4eA1 TYR 257 HA 0.01 0.06 0.34 -0.75 4.56 4.22 1a4eA1 TYR 257 HB2 -0.00 0.28 0.15 -0.04 3.06 3.45 1a4eA1 TYR 257 HB3 -0.02 -0.08 0.09 -0.04 2.98 2.92 1a4eA1 TYR 257 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.01 1a4eA1 TYR 257 HE2 -0.02 0.19 0.02 -0.04 6.85 7.00 1a4eA1 CYS 258 H 0.07 0.15 -0.08 -0.55 8.50 8.08 1a4eA1 CYS 258 HA -0.25 0.10 0.55 -0.75 4.58 4.22 1a4eA1 CYS 258 HB2 -0.26 0.04 -0.01 -0.04 2.97 2.71 1a4eA1 CYS 258 HB3 -0.95 -0.05 -0.03 -0.04 2.97 1.90 1a4eA1 GLN 259 H 0.07 0.12 -0.29 -0.55 8.47 7.81 1a4eA1 GLN 259 HA 0.20 0.06 0.47 -0.75 4.36 4.33 1a4eA1 GLN 259 HB2 0.11 0.06 0.03 -0.04 2.15 2.31 1a4eA1 GLN 259 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 1a4eA1 GLN 259 HG2 -0.04 0.05 0.00 -0.04 2.40 2.37 1a4eA1 GLN 259 HG3 0.02 0.01 -0.22 -0.04 2.39 2.16 1a4eA1 GLN 259 HE21 0.29 0.04 0.08 -0.04 6.97 7.34 1a4eA1 GLN 259 HE22 0.13 -0.02 -0.03 -0.04 7.69 7.73 1a4eA1 GLN 260 H 0.01 0.52 -0.14 -0.55 8.47 8.32 1a4eA1 GLN 260 HA 0.06 0.02 0.39 -0.75 4.36 4.08 1a4eA1 GLN 260 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 1a4eA1 GLN 260 HB3 -0.07 0.11 0.14 -0.04 2.02 2.15 1a4eA1 GLN 260 HG2 0.01 -0.03 -0.10 -0.04 2.40 2.24 1a4eA1 GLN 260 HG3 0.02 -0.02 0.05 -0.04 2.39 2.39 1a4eA1 GLN 260 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1a4eA1 GLN 260 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1a4eA1 ASP 261 H -0.15 0.46 -0.14 -0.55 8.40 8.02 1a4eA1 ASP 261 HA -0.08 0.03 0.40 -0.75 4.63 4.22 1a4eA1 ASP 261 HB2 -0.42 0.08 0.13 -0.04 2.71 2.46 1a4eA1 ASP 261 HB3 -0.20 0.02 0.20 -0.04 2.70 2.67 1a4eA1 LEU 262 H 0.07 0.51 -0.14 -0.55 8.37 8.26 1a4eA1 LEU 262 HA 0.10 0.03 0.44 -0.75 4.35 4.17 1a4eA1 LEU 262 HB2 0.20 -0.06 0.08 -0.04 1.64 1.82 1a4eA1 LEU 262 HB3 0.22 0.08 0.12 -0.04 1.64 2.03 1a4eA1 LEU 262 HG 0.20 0.03 -0.24 -0.04 1.64 1.59 1a4eA1 LEU 262 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.06 1a4eA1 LEU 262 HD23 0.32 -0.01 -0.19 -0.04 0.89 0.97 1a4eA1 PHE 263 H 0.25 0.52 -0.10 -0.55 8.34 8.46 1a4eA1 PHE 263 HA 0.11 0.03 0.42 -0.75 4.62 4.42 1a4eA1 PHE 263 HB2 0.08 0.07 0.15 -0.04 3.15 3.41 1a4eA1 PHE 263 HB3 0.05 0.04 0.16 -0.04 3.06 3.27 1a4eA1 PHE 263 HD2 0.08 0.01 -0.08 -0.04 7.28 7.26 1a4eA1 PHE 263 HE2 0.08 0.04 -0.02 -0.04 7.38 7.45 1a4eA1 PHE 263 HZ 0.07 0.01 -0.00 -0.04 7.32 7.36 1a4eA1 GLU 264 H 0.20 0.65 -0.02 -0.55 8.60 8.88 1a4eA1 GLU 264 HA 0.09 -0.01 0.43 -0.75 4.29 4.06 1a4eA1 GLU 264 HB2 0.06 0.16 0.15 -0.04 2.09 2.41 1a4eA1 GLU 264 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 1a4eA1 GLU 264 HG2 0.15 -0.04 0.03 -0.04 2.34 2.44 1a4eA1 GLU 264 HG3 0.23 0.00 0.07 -0.04 2.34 2.60 1a4eA1 ALA 265 H 0.03 0.57 -0.19 -0.55 8.40 8.26 1a4eA1 ALA 265 HA -0.01 -0.03 0.41 -0.75 4.34 3.95 1a4eA1 ALA 265 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 1a4eA1 ILE 266 H 0.03 0.49 -0.18 -0.55 8.25 8.04 1a4eA1 ILE 266 HA 0.27 0.04 0.27 -0.75 4.18 4.01 1a4eA1 ILE 266 HB -0.05 0.09 0.08 -0.04 1.89 1.97 1a4eA1 ILE 266 HG12 0.23 0.13 -0.06 -0.04 1.49 1.74 1a4eA1 ILE 266 HG13 0.14 0.07 0.02 -0.04 1.21 1.39 1a4eA1 ILE 266 HG23 0.08 -0.04 -0.39 -0.04 0.93 0.54 1a4eA1 ILE 266 HD13 0.12 -0.05 -0.20 -0.04 0.88 0.72 1a4eA1 GLN 267 H -0.14 0.53 -0.12 -0.55 8.47 8.20 1a4eA1 GLN 267 HA -0.05 0.01 0.40 -0.75 4.36 3.96 1a4eA1 GLN 267 HB2 -0.36 0.05 0.11 -0.04 2.15 1.91 1a4eA1 GLN 267 HB3 -0.05 0.06 0.13 -0.04 2.02 2.13 1a4eA1 GLN 267 HG2 0.02 -0.00 -0.12 -0.04 2.40 2.26 1a4eA1 GLN 267 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.37 1a4eA1 GLN 267 HE21 0.35 -0.04 -0.01 -0.04 6.97 7.22 1a4eA1 GLN 267 HE22 0.18 -0.00 0.00 -0.04 7.69 7.83 1a4eA1 ASN 268 H -0.03 0.47 -0.28 -0.55 8.53 8.15 1a4eA1 ASN 268 HA -0.03 0.07 0.61 -0.75 4.76 4.66 1a4eA1 ASN 268 HB2 -0.04 0.09 0.10 -0.04 2.88 2.99 1a4eA1 ASN 268 HB3 -0.04 -0.08 0.15 -0.04 2.79 2.78 1a4eA1 ASN 268 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.87 1a4eA1 ASN 268 HD22 -0.00 -0.02 -0.09 -0.04 7.74 7.59 1a4eA1 GLY 269 H -0.11 0.46 -0.51 -0.55 8.43 7.73 1a4eA1 GLY 269 HA2 -0.80 0.04 0.32 -0.51 4.01 3.06 1a4eA1 GLY 269 HA3 -0.30 0.04 0.50 -0.51 4.01 3.74 1a4eA1 ASN 270 H -0.19 0.35 -0.31 -0.55 8.53 7.83 1a4eA1 ASN 270 HA -0.18 0.07 0.63 -0.75 4.76 4.53 1a4eA1 ASN 270 HB2 -0.09 -0.01 -0.01 -0.04 2.88 2.72 1a4eA1 ASN 270 HB3 -0.07 0.05 0.15 -0.04 2.79 2.88 1a4eA1 ASN 270 HD21 -0.05 -0.05 -0.08 -0.04 7.03 6.81 1a4eA1 ASN 270 HD22 -0.07 0.07 -0.07 -0.04 7.74 7.63 1a4eA1 TYR 271 H -0.44 0.31 -0.30 -0.55 8.29 7.32 1a4eA1 TYR 271 HA 0.03 0.12 0.27 -0.75 4.56 4.24 1a4eA1 TYR 271 HB2 0.04 -0.10 0.01 -0.04 3.06 2.98 1a4eA1 TYR 271 HB3 0.06 0.10 -0.15 -0.04 2.98 2.95 1a4eA1 TYR 271 HD2 0.05 -0.02 -0.01 -0.04 7.15 7.13 1a4eA1 TYR 271 HE2 0.03 0.10 0.08 -0.04 6.85 7.02 1a4eA1 PRO 272 HA -0.15 0.04 0.68 -0.51 4.44 4.50 1a4eA1 PRO 272 HB2 -0.51 0.02 0.02 -0.04 2.28 1.78 1a4eA1 PRO 272 HB3 -0.12 0.01 0.12 -0.04 2.02 1.99 1a4eA1 PRO 272 HG2 0.39 -0.07 0.12 -0.04 2.03 2.42 1a4eA1 PRO 272 HG3 0.24 -0.02 0.05 -0.04 2.03 2.25 1a4eA1 PRO 272 HD2 0.24 0.32 0.28 -0.04 3.68 4.48 1a4eA1 PRO 272 HD3 0.12 0.22 0.17 -0.04 3.65 4.12 1a4eA1 SER 273 H -0.34 0.17 0.26 -0.55 8.46 8.00 1a4eA1 SER 273 HA 0.24 0.41 1.02 -0.75 4.49 5.41 1a4eA1 SER 273 HB2 0.07 -0.02 0.04 -0.04 3.95 4.00 1a4eA1 SER 273 HB3 0.05 0.04 -0.09 -0.04 3.93 3.88 1a4eA1 TRP 274 H 0.46 0.54 0.35 -0.55 7.97 8.77 1a4eA1 TRP 274 HA 0.17 0.13 0.88 -0.75 4.62 5.04 1a4eA1 TRP 274 HB2 0.26 -0.06 -0.02 -0.04 3.23 3.38 1a4eA1 TRP 274 HB3 0.22 -0.01 -0.29 -0.04 3.23 3.12 1a4eA1 TRP 274 HD1 0.34 -0.02 -0.50 -0.04 7.22 7.01 1a4eA1 TRP 274 HE1 0.35 0.43 0.03 -0.04 10.20 10.98 1a4eA1 TRP 274 HE3 0.21 0.11 -0.28 -0.04 7.59 7.59 1a4eA1 TRP 274 HZ2 -0.06 0.34 0.05 -0.04 7.44 7.73 1a4eA1 TRP 274 HZ3 0.17 0.03 -0.25 -0.04 7.13 7.04 1a4eA1 TRP 274 HH2 0.10 -0.05 -0.18 -0.04 7.19 7.02 1a4eA1 THR 275 H 0.24 0.65 0.27 -0.55 8.28 8.89 1a4eA1 THR 275 HA 0.07 0.20 1.15 -0.75 4.39 5.05 1a4eA1 THR 275 HB 0.10 -0.03 0.13 -0.04 4.32 4.48 1a4eA1 THR 275 HG23 -0.42 0.01 -0.06 -0.04 1.22 0.70 1a4eA1 VAL 276 H 0.07 0.68 0.34 -0.55 8.24 8.78 1a4eA1 VAL 276 HA 0.16 0.25 0.88 -0.75 4.13 4.67 1a4eA1 VAL 276 HB 0.38 -0.18 0.06 -0.04 2.12 2.34 1a4eA1 VAL 276 HG13 0.38 0.01 -0.18 -0.04 0.97 1.14 1a4eA1 VAL 276 HG23 0.48 0.02 -0.21 -0.04 0.95 1.19 1a4eA1 TYR 277 H 0.21 0.77 0.47 -0.55 8.29 9.18 1a4eA1 TYR 277 HA 0.07 0.21 0.98 -0.75 4.56 5.06 1a4eA1 TYR 277 HB2 0.00 -0.04 0.03 -0.04 3.06 3.02 1a4eA1 TYR 277 HB3 -0.02 -0.01 -0.09 -0.04 2.98 2.82 1a4eA1 TYR 277 HD2 0.02 0.04 -0.37 -0.04 7.15 6.80 1a4eA1 TYR 277 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 1a4eA1 ILE 278 H 0.14 0.65 0.34 -0.55 8.25 8.83 1a4eA1 ILE 278 HA 0.00 0.29 1.04 -0.75 4.18 4.76 1a4eA1 ILE 278 HB -0.21 0.03 -0.05 -0.04 1.89 1.61 1a4eA1 ILE 278 HG12 0.04 0.07 -0.05 -0.04 1.49 1.51 1a4eA1 ILE 278 HG13 0.01 -0.05 -0.15 -0.04 1.21 0.98 1a4eA1 ILE 278 HG23 -0.17 -0.03 -0.24 -0.04 0.93 0.45 1a4eA1 ILE 278 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1a4eA1 GLN 279 H 0.01 0.50 0.34 -0.55 8.47 8.78 1a4eA1 GLN 279 HA 0.15 0.31 0.92 -0.75 4.36 4.98 1a4eA1 GLN 279 HB2 0.19 -0.11 0.17 -0.04 2.15 2.36 1a4eA1 GLN 279 HB3 0.56 0.03 -0.02 -0.04 2.02 2.56 1a4eA1 GLN 279 HG2 0.16 0.35 -0.17 -0.04 2.40 2.70 1a4eA1 GLN 279 HG3 -0.02 -0.14 -0.22 -0.04 2.39 1.97 1a4eA1 GLN 279 HE21 0.29 0.17 -0.21 -0.04 6.97 7.18 1a4eA1 GLN 279 HE22 0.28 0.51 -0.10 -0.04 7.69 8.34 1a4eA1 THR 280 H 0.15 0.21 0.13 -0.55 8.28 8.22 1a4eA1 THR 280 HA 0.19 0.40 1.11 -0.75 4.39 5.34 1a4eA1 THR 280 HB -0.14 -0.03 0.02 -0.04 4.32 4.13 1a4eA1 THR 280 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.91 1a4eA1 MET 281 H 0.19 0.45 0.32 -0.55 8.47 8.88 1a4eA1 MET 281 HA 0.00 0.07 0.76 -0.75 4.52 4.59 1a4eA1 MET 281 HB2 -0.93 0.09 -0.32 -0.04 2.15 0.95 1a4eA1 MET 281 HB3 -0.39 -0.02 0.02 -0.04 2.03 1.60 1a4eA1 MET 281 HG2 -0.26 0.14 -0.04 -0.04 2.63 2.42 1a4eA1 MET 281 HG3 -0.49 -0.00 0.02 -0.04 2.56 2.05 1a4eA1 MET 281 HE3 -2.48 0.02 -0.12 -0.04 2.10 -0.51 1a4eA1 THR 282 H -0.05 0.10 0.20 -0.55 8.28 7.98 1a4eA1 THR 282 HA -0.46 0.29 0.93 -0.75 4.39 4.40 1a4eA1 THR 282 HB -0.36 -0.00 0.26 -0.04 4.32 4.18 1a4eA1 THR 282 HG23 -0.20 0.06 0.05 -0.04 1.22 1.10 1a4eA1 GLU 283 H -0.58 0.26 0.22 -0.55 8.60 7.95 1a4eA1 GLU 283 HA 0.11 0.11 0.49 -0.75 4.29 4.25 1a4eA1 GLU 283 HB2 -0.60 0.07 0.15 -0.04 2.09 1.67 1a4eA1 GLU 283 HB3 -0.22 0.01 0.12 -0.04 1.99 1.86 1a4eA1 GLU 283 HG2 0.04 0.00 -0.04 -0.04 2.34 2.29 1a4eA1 GLU 283 HG3 0.25 -0.01 0.06 -0.04 2.34 2.60 1a4eA1 ARG 284 H -0.17 0.07 -0.06 -0.55 8.46 7.76 1a4eA1 ARG 284 HA -0.07 0.13 0.43 -0.75 4.34 4.08 1a4eA1 ARG 284 HB2 -0.10 0.03 0.11 -0.04 1.90 1.90 1a4eA1 ARG 284 HB3 -0.09 -0.05 0.08 -0.04 1.80 1.69 1a4eA1 ARG 284 HG2 -0.06 0.03 -0.14 -0.04 1.67 1.46 1a4eA1 ARG 284 HG3 -0.06 0.03 0.03 -0.04 1.67 1.64 1a4eA1 ARG 284 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 1a4eA1 ARG 284 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1a4eA1 ASP 285 H -0.09 0.00 -0.24 -0.55 8.40 7.52 1a4eA1 ASP 285 HA -0.05 0.10 0.41 -0.75 4.63 4.34 1a4eA1 ASP 285 HB2 -0.10 0.08 0.13 -0.04 2.71 2.77 1a4eA1 ASP 285 HB3 0.01 0.08 -0.01 -0.04 2.70 2.75 1a4eA1 ALA 286 H -0.12 0.33 -0.24 -0.55 8.40 7.83 1a4eA1 ALA 286 HA -0.37 0.05 0.43 -0.75 4.34 3.70 1a4eA1 ALA 286 HB3 -0.19 0.03 0.10 -0.04 1.41 1.31 1a4eA1 LYS 287 H -0.09 0.31 -0.25 -0.55 8.42 7.84 1a4eA1 LYS 287 HA -0.08 0.03 0.45 -0.75 4.32 3.96 1a4eA1 LYS 287 HB2 -0.06 0.18 0.14 -0.04 1.87 2.10 1a4eA1 LYS 287 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.72 1a4eA1 LYS 287 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.41 1a4eA1 LYS 287 HG3 -0.03 0.10 0.10 -0.04 1.46 1.59 1a4eA1 LYS 287 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 1a4eA1 LYS 287 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1a4eA1 LYS 287 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.93 1a4eA1 LYS 287 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1a4eA1 LYS 288 H -0.10 0.22 -0.37 -0.55 8.42 7.61 1a4eA1 LYS 288 HA -0.07 0.10 0.64 -0.75 4.32 4.24 1a4eA1 LYS 288 HB2 -0.07 0.10 0.10 -0.04 1.87 1.97 1a4eA1 LYS 288 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.73 1a4eA1 LYS 288 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 1a4eA1 LYS 288 HG3 -0.06 0.06 -0.01 -0.04 1.46 1.42 1a4eA1 LYS 288 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1a4eA1 LYS 288 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 1a4eA1 LYS 288 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1a4eA1 LYS 288 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 1a4eA1 LEU 289 H -0.21 0.25 -0.28 -0.55 8.37 7.59 1a4eA1 LEU 289 HA -0.26 0.03 0.54 -0.75 4.35 3.91 1a4eA1 LEU 289 HB2 -0.45 0.25 0.19 -0.04 1.64 1.58 1a4eA1 LEU 289 HB3 -1.00 -0.18 0.07 -0.04 1.64 0.49 1a4eA1 LEU 289 HG -0.43 0.10 0.05 -0.04 1.64 1.31 1a4eA1 LEU 289 HD13 -0.77 -0.03 -0.06 -0.04 0.93 0.03 1a4eA1 LEU 289 HD23 -0.45 -0.02 0.00 -0.04 0.89 0.38 1a4eA1 PRO 290 HA -0.04 0.15 0.62 -0.51 4.44 4.66 1a4eA1 PRO 290 HB2 0.08 -0.04 0.11 -0.04 2.28 2.39 1a4eA1 PRO 290 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1a4eA1 PRO 290 HG2 0.12 0.01 0.04 -0.04 2.03 2.15 1a4eA1 PRO 290 HG3 0.05 0.00 0.09 -0.04 2.03 2.14 1a4eA1 PRO 290 HD2 -0.38 0.06 0.26 -0.04 3.68 3.57 1a4eA1 PRO 290 HD3 -0.11 0.19 0.22 -0.04 3.65 3.90 1a4eA1 PHE 291 H -0.59 0.16 -0.33 -0.55 8.34 7.02 1a4eA1 PHE 291 HA 0.07 0.12 0.63 -0.75 4.62 4.69 1a4eA1 PHE 291 HB2 0.05 -0.05 0.08 -0.04 3.15 3.19 1a4eA1 PHE 291 HB3 0.04 0.03 -0.08 -0.04 3.06 3.00 1a4eA1 PHE 291 HD2 0.05 0.08 -0.30 -0.04 7.28 7.08 1a4eA1 PHE 291 HE2 0.17 -0.02 -0.13 -0.04 7.38 7.36 1a4eA1 PHE 291 HZ 0.16 -0.00 -0.02 -0.04 7.32 7.42 1a4eA1 SER 292 H 0.36 0.10 0.11 -0.55 8.46 8.48 1a4eA1 SER 292 HA 0.03 0.22 0.69 -0.75 4.49 4.67 1a4eA1 SER 292 HB2 0.38 0.10 0.06 -0.04 3.95 4.45 1a4eA1 SER 292 HB3 0.56 -0.02 0.10 -0.04 3.93 4.52 1a4eA1 VAL 293 H -0.29 0.23 0.17 -0.55 8.24 7.81 1a4eA1 VAL 293 HA 0.26 0.20 0.54 -0.75 4.13 4.39 1a4eA1 VAL 293 HB -0.23 0.01 0.05 -0.04 2.12 1.91 1a4eA1 VAL 293 HG13 -0.41 0.03 0.03 -0.04 0.97 0.58 1a4eA1 VAL 293 HG23 -1.21 -0.00 0.01 -0.04 0.95 -0.29 1a4eA1 PHE 294 H -0.08 0.03 -0.25 -0.55 8.34 7.50 1a4eA1 PHE 294 HA 0.16 0.11 0.58 -0.75 4.62 4.71 1a4eA1 PHE 294 HB2 0.23 0.03 -0.02 -0.04 3.15 3.35 1a4eA1 PHE 294 HB3 0.17 0.04 0.01 -0.04 3.06 3.23 1a4eA1 PHE 294 HD2 0.08 0.05 -0.10 -0.04 7.28 7.27 1a4eA1 PHE 294 HE2 0.29 0.04 -0.02 -0.04 7.38 7.65 1a4eA1 PHE 294 HZ 0.45 0.05 -0.01 -0.04 7.32 7.76 1a4eA1 ASP 295 H 0.31 0.37 -0.58 -0.55 8.40 7.96 1a4eA1 ASP 295 HA 0.08 0.06 0.87 -0.75 4.63 4.89 1a4eA1 ASP 295 HB2 0.20 -0.09 0.06 -0.04 2.71 2.84 1a4eA1 ASP 295 HB3 0.09 0.19 0.17 -0.04 2.70 3.11 1a4eA1 LEU 296 H 0.05 0.15 0.20 -0.55 8.37 8.22 1a4eA1 LEU 296 HA -0.04 0.23 0.28 -0.75 4.35 4.08 1a4eA1 LEU 296 HB2 0.10 -0.09 0.19 -0.04 1.64 1.80 1a4eA1 LEU 296 HB3 0.00 0.09 -0.05 -0.04 1.64 1.64 1a4eA1 LEU 296 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 1a4eA1 LEU 296 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1a4eA1 LEU 296 HD23 -0.26 0.03 -0.12 -0.04 0.89 0.51 1a4eA1 THR 297 H -0.16 -0.01 -0.24 -0.55 8.28 7.32 1a4eA1 THR 297 HA -0.17 0.07 0.61 -0.75 4.39 4.15 1a4eA1 THR 297 HB -0.16 0.05 0.17 -0.04 4.32 4.34 1a4eA1 THR 297 HG23 -0.17 0.05 -0.18 -0.04 1.22 0.87 1a4eA1 LYS 298 H -0.14 0.42 -0.41 -0.55 8.42 7.73 1a4eA1 LYS 298 HA -0.19 0.10 0.92 -0.75 4.32 4.40 1a4eA1 LYS 298 HB2 -0.27 0.17 -0.01 -0.04 1.87 1.72 1a4eA1 LYS 298 HB3 -1.11 0.00 -0.01 -0.04 1.79 0.63 1a4eA1 LYS 298 HG2 -0.19 -0.15 -0.21 -0.04 1.46 0.87 1a4eA1 LYS 298 HG3 -0.14 -0.06 -0.03 -0.04 1.46 1.19 1a4eA1 LYS 298 HD2 -0.44 0.01 -0.02 -0.04 1.69 1.20 1a4eA1 LYS 298 HD3 -0.25 0.07 -0.12 -0.04 1.68 1.34 1a4eA1 LYS 298 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.83 1a4eA1 LYS 298 HE3 -0.07 0.14 -0.09 -0.04 2.99 2.93 1a4eA1 VAL 299 H -0.20 0.10 0.12 -0.55 8.24 7.71 1a4eA1 VAL 299 HA -0.15 0.29 0.87 -0.75 4.13 4.39 1a4eA1 VAL 299 HB 0.03 0.06 -0.02 -0.04 2.12 2.14 1a4eA1 VAL 299 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.65 1a4eA1 VAL 299 HG23 0.07 -0.03 -0.13 -0.04 0.95 0.82 1a4eA1 TRP 300 H 0.09 0.18 0.06 -0.55 7.97 7.75 1a4eA1 TRP 300 HA 0.29 0.13 0.63 -0.75 4.62 4.92 1a4eA1 TRP 300 HB2 0.05 0.00 0.02 -0.04 3.23 3.27 1a4eA1 TRP 300 HB3 -0.05 0.06 -0.05 -0.04 3.23 3.14 1a4eA1 TRP 300 HD1 0.26 -0.01 -0.44 -0.04 7.22 6.98 1a4eA1 TRP 300 HE1 0.02 0.01 -0.10 -0.04 10.20 10.09 1a4eA1 TRP 300 HE3 -0.10 0.02 -0.15 -0.04 7.59 7.32 1a4eA1 TRP 300 HZ2 -0.12 -0.04 -0.08 -0.04 7.44 7.16 1a4eA1 TRP 300 HZ3 -0.07 0.22 -0.39 -0.04 7.13 6.85 1a4eA1 TRP 300 HH2 0.02 -0.08 -0.55 -0.04 7.19 6.54 1a4eA1 PRO 301 HA 0.20 0.02 0.46 -0.51 4.44 4.61 1a4eA1 PRO 301 HB2 0.21 -0.11 0.13 -0.04 2.28 2.48 1a4eA1 PRO 301 HB3 0.15 0.01 0.11 -0.04 2.02 2.25 1a4eA1 PRO 301 HG2 0.26 0.05 0.10 -0.04 2.03 2.40 1a4eA1 PRO 301 HG3 0.27 0.07 0.09 -0.04 2.03 2.42 1a4eA1 PRO 301 HD2 0.53 0.09 0.18 -0.04 3.68 4.44 1a4eA1 PRO 301 HD3 0.55 0.23 0.28 -0.04 3.65 4.68 1a4eA1 GLN 302 H 0.12 0.14 0.15 -0.55 8.47 8.33 1a4eA1 GLN 302 HA 0.14 0.48 0.45 -0.75 4.36 4.67 1a4eA1 GLN 302 HB2 0.04 -0.05 0.04 -0.04 2.15 2.13 1a4eA1 GLN 302 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 1a4eA1 GLN 302 HG2 0.01 0.14 -0.02 -0.04 2.40 2.49 1a4eA1 GLN 302 HG3 0.08 0.03 0.03 -0.04 2.39 2.50 1a4eA1 GLN 302 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1a4eA1 GLN 302 HE22 0.07 0.04 -0.03 -0.04 7.69 7.73 1a4eA1 GLY 303 H 0.05 -0.02 -0.26 -0.55 8.43 7.65 1a4eA1 GLY 303 HA2 -0.01 0.12 0.51 -0.51 4.01 4.12 1a4eA1 GLY 303 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 1a4eA1 GLN 304 H -0.06 -0.02 -0.19 -0.55 8.47 7.65 1a4eA1 GLN 304 HA -0.26 0.12 0.49 -0.75 4.36 3.95 1a4eA1 GLN 304 HB2 -0.24 -0.08 0.06 -0.04 2.15 1.85 1a4eA1 GLN 304 HB3 -0.77 0.07 0.03 -0.04 2.02 1.31 1a4eA1 GLN 304 HG2 -0.91 0.04 -0.01 -0.04 2.40 1.48 1a4eA1 GLN 304 HG3 -0.35 -0.02 0.05 -0.04 2.39 2.03 1a4eA1 GLN 304 HE21 -0.08 0.02 -0.00 -0.04 6.97 6.87 1a4eA1 GLN 304 HE22 -0.14 -0.05 0.01 -0.04 7.69 7.47 1a4eA1 PHE 305 H 0.05 0.40 -0.19 -0.55 8.34 8.05 1a4eA1 PHE 305 HA 0.02 0.16 0.82 -0.75 4.62 4.86 1a4eA1 PHE 305 HB2 0.18 0.07 0.08 -0.04 3.15 3.44 1a4eA1 PHE 305 HB3 0.14 0.01 0.06 -0.04 3.06 3.24 1a4eA1 PHE 305 HD2 -0.01 0.16 0.04 -0.04 7.28 7.42 1a4eA1 PHE 305 HE2 -0.15 -0.07 -0.00 -0.04 7.38 7.12 1a4eA1 PHE 305 HZ -0.21 0.01 -0.05 -0.04 7.32 7.02 1a4eA1 PRO 306 HA 0.01 0.10 0.50 -0.51 4.44 4.54 1a4eA1 PRO 306 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1a4eA1 PRO 306 HB3 -0.01 0.12 0.08 -0.04 2.02 2.16 1a4eA1 PRO 306 HG2 0.02 -0.04 -0.04 -0.04 2.03 1.93 1a4eA1 PRO 306 HG3 -0.01 0.01 0.00 -0.04 2.03 1.99 1a4eA1 PRO 306 HD2 0.02 0.08 0.14 -0.04 3.68 3.88 1a4eA1 PRO 306 HD3 -0.04 0.25 -0.39 -0.04 3.65 3.43 1a4eA1 LEU 307 H -0.09 0.10 0.13 -0.55 8.37 7.97 1a4eA1 LEU 307 HA -0.03 0.24 0.69 -0.75 4.35 4.49 1a4eA1 LEU 307 HB2 -0.40 -0.04 0.14 -0.04 1.64 1.30 1a4eA1 LEU 307 HB3 -0.30 -0.01 -0.07 -0.04 1.64 1.22 1a4eA1 LEU 307 HG -0.27 -0.03 0.03 -0.04 1.64 1.33 1a4eA1 LEU 307 HD13 -0.53 -0.01 -0.05 -0.04 0.93 0.31 1a4eA1 LEU 307 HD23 -0.56 0.02 -0.18 -0.04 0.89 0.13 1a4eA1 ARG 308 H 0.08 0.73 0.38 -0.55 8.46 9.10 1a4eA1 ARG 308 HA 0.11 0.06 0.74 -0.75 4.34 4.50 1a4eA1 ARG 308 HB2 0.05 0.02 0.08 -0.04 1.90 2.02 1a4eA1 ARG 308 HB3 0.06 0.00 0.18 -0.04 1.80 2.00 1a4eA1 ARG 308 HG2 0.06 0.12 -0.22 -0.04 1.67 1.59 1a4eA1 ARG 308 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 1a4eA1 ARG 308 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1a4eA1 ARG 308 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1a4eA1 ARG 309 H 0.15 0.12 0.16 -0.55 8.46 8.34 1a4eA1 ARG 309 HA -0.05 0.16 0.66 -0.75 4.34 4.35 1a4eA1 ARG 309 HB2 0.16 0.02 0.09 -0.04 1.90 2.13 1a4eA1 ARG 309 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 1a4eA1 ARG 309 HG2 -0.13 -0.05 -0.09 -0.04 1.67 1.36 1a4eA1 ARG 309 HG3 -0.60 0.07 0.01 -0.04 1.67 1.12 1a4eA1 ARG 309 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.04 1a4eA1 ARG 309 HD3 0.07 0.00 -0.03 -0.04 3.22 3.22 1a4eA1 VAL 310 H -0.05 0.58 0.38 -0.55 8.24 8.60 1a4eA1 VAL 310 HA 0.04 0.17 0.85 -0.75 4.13 4.43 1a4eA1 VAL 310 HB 0.22 -0.00 0.01 -0.04 2.12 2.30 1a4eA1 VAL 310 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.84 1a4eA1 VAL 310 HG23 0.09 0.02 -0.24 -0.04 0.95 0.77 1a4eA1 GLY 311 H 0.08 0.35 0.36 -0.55 8.43 8.68 1a4eA1 GLY 311 HA2 -0.06 -0.04 0.67 -0.51 4.01 4.06 1a4eA1 GLY 311 HA3 -0.18 0.18 0.51 -0.51 4.01 4.00 1a4eA1 LYS 312 H -0.34 0.55 0.39 -0.55 8.42 8.47 1a4eA1 LYS 312 HA 0.12 0.24 1.21 -0.75 4.32 5.14 1a4eA1 LYS 312 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1a4eA1 LYS 312 HB3 0.04 0.04 -0.11 -0.04 1.79 1.72 1a4eA1 LYS 312 HG2 0.06 0.11 0.04 -0.04 1.46 1.63 1a4eA1 LYS 312 HG3 0.00 -0.08 -0.21 -0.04 1.46 1.14 1a4eA1 LYS 312 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 1a4eA1 LYS 312 HD3 0.05 0.02 -0.10 -0.04 1.68 1.61 1a4eA1 LYS 312 HE2 0.05 -0.00 -0.15 -0.04 2.99 2.84 1a4eA1 LYS 312 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1a4eA1 ILE 313 H 0.29 0.57 0.32 -0.55 8.25 8.88 1a4eA1 ILE 313 HA 0.18 0.32 1.00 -0.75 4.18 4.92 1a4eA1 ILE 313 HB 0.43 -0.06 0.08 -0.04 1.89 2.30 1a4eA1 ILE 313 HG12 0.51 0.05 -0.12 -0.04 1.49 1.88 1a4eA1 ILE 313 HG13 0.52 -0.11 -0.34 -0.04 1.21 1.24 1a4eA1 ILE 313 HG23 0.17 0.01 -0.28 -0.04 0.93 0.79 1a4eA1 ILE 313 HD13 0.27 -0.00 -0.18 -0.04 0.88 0.92 1a4eA1 VAL 314 H -0.30 0.59 0.24 -0.55 8.24 8.22 1a4eA1 VAL 314 HA 0.10 0.31 0.97 -0.75 4.13 4.76 1a4eA1 VAL 314 HB -0.88 -0.08 0.09 -0.04 2.12 1.22 1a4eA1 VAL 314 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 1a4eA1 VAL 314 HG23 -0.11 -0.01 -0.16 -0.04 0.95 0.63 1a4eA1 LEU 315 H 0.25 0.69 0.11 -0.55 8.37 8.88 1a4eA1 LEU 315 HA 0.07 0.08 0.85 -0.75 4.35 4.59 1a4eA1 LEU 315 HB2 0.35 0.03 0.12 -0.04 1.64 2.10 1a4eA1 LEU 315 HB3 0.17 0.01 -0.08 -0.04 1.64 1.70 1a4eA1 LEU 315 HG 0.34 -0.02 -0.31 -0.04 1.64 1.62 1a4eA1 LEU 315 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 1a4eA1 LEU 315 HD23 -0.01 0.02 -0.37 -0.04 0.89 0.49 1a4eA1 ASN 316 H -0.03 0.22 0.28 -0.55 8.53 8.46 1a4eA1 ASN 316 HA -0.53 0.21 0.92 -0.75 4.76 4.60 1a4eA1 ASN 316 HB2 -1.10 0.01 0.12 -0.04 2.88 1.87 1a4eA1 ASN 316 HB3 -0.46 -0.03 -0.16 -0.04 2.79 2.11 1a4eA1 ASN 316 HD21 0.16 -0.02 -0.08 -0.04 7.03 7.06 1a4eA1 ASN 316 HD22 0.04 -0.00 -0.05 -0.04 7.74 7.69 1a4eA1 GLU 317 H 0.04 0.52 0.14 -0.55 8.60 8.76 1a4eA1 GLU 317 HA 0.01 0.15 0.88 -0.75 4.29 4.58 1a4eA1 GLU 317 HB2 0.01 -0.01 -0.27 -0.04 2.09 1.78 1a4eA1 GLU 317 HB3 0.15 -0.09 0.00 -0.04 1.99 2.01 1a4eA1 GLU 317 HG2 0.05 0.19 -0.07 -0.04 2.34 2.47 1a4eA1 GLU 317 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 1a4eA1 ASN 318 H 0.02 0.15 0.09 -0.55 8.53 8.25 1a4eA1 ASN 318 HA 0.12 0.14 0.77 -0.75 4.76 5.04 1a4eA1 ASN 318 HB2 -0.07 -0.03 0.09 -0.04 2.88 2.82 1a4eA1 ASN 318 HB3 0.15 0.13 0.03 -0.04 2.79 3.06 1a4eA1 ASN 318 HD21 -0.77 0.27 0.15 -0.04 7.03 6.64 1a4eA1 ASN 318 HD22 -0.67 -0.03 0.01 -0.04 7.74 7.01 1a4eA1 PRO 319 HA 0.37 0.03 0.53 -0.51 4.44 4.85 1a4eA1 PRO 319 HB2 0.23 -0.04 -0.17 -0.04 2.28 2.25 1a4eA1 PRO 319 HB3 0.21 0.00 -0.08 -0.04 2.02 2.11 1a4eA1 PRO 319 HG2 0.07 0.06 -0.13 -0.04 2.03 1.98 1a4eA1 PRO 319 HG3 0.02 0.04 -0.14 -0.04 2.03 1.90 1a4eA1 PRO 319 HD2 0.27 0.10 0.22 -0.04 3.68 4.23 1a4eA1 PRO 319 HD3 0.16 0.16 0.32 -0.04 3.65 4.25 1a4eA1 LEU 320 H 0.15 0.12 0.12 -0.55 8.37 8.22 1a4eA1 LEU 320 HA 0.14 0.17 0.67 -0.75 4.35 4.59 1a4eA1 LEU 320 HB2 0.07 -0.05 0.12 -0.04 1.64 1.74 1a4eA1 LEU 320 HB3 0.07 0.01 0.03 -0.04 1.64 1.71 1a4eA1 LEU 320 HG 0.03 0.03 0.05 -0.04 1.64 1.71 1a4eA1 LEU 320 HD13 -0.00 0.00 0.02 -0.04 0.93 0.90 1a4eA1 LEU 320 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1a4eA1 ASN 321 H 0.15 0.13 -0.07 -0.55 8.53 8.19 1a4eA1 ASN 321 HA 0.16 0.20 0.81 -0.75 4.76 5.18 1a4eA1 ASN 321 HB2 0.11 0.12 -0.16 -0.04 2.88 2.90 1a4eA1 ASN 321 HB3 0.12 -0.04 0.10 -0.04 2.79 2.92 1a4eA1 ASN 321 HD21 0.11 0.04 0.03 -0.04 7.03 7.17 1a4eA1 ASN 321 HD22 0.10 0.10 0.03 -0.04 7.74 7.94 1a4eA1 PHE 322 H 0.30 0.27 0.06 -0.55 8.34 8.42 1a4eA1 PHE 322 HA 0.09 0.08 0.36 -0.75 4.62 4.39 1a4eA1 PHE 322 HB2 0.08 0.07 0.11 -0.04 3.15 3.37 1a4eA1 PHE 322 HB3 0.10 0.00 0.13 -0.04 3.06 3.24 1a4eA1 PHE 322 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 1a4eA1 PHE 322 HE2 0.05 0.01 0.08 -0.04 7.38 7.48 1a4eA1 PHE 322 HZ 0.01 0.31 0.08 -0.04 7.32 7.67 1a4eA1 PHE 323 H 0.38 0.11 -0.08 -0.55 8.34 8.19 1a4eA1 PHE 323 HA 0.06 0.11 0.44 -0.75 4.62 4.48 1a4eA1 PHE 323 HB2 0.14 0.03 0.10 -0.04 3.15 3.37 1a4eA1 PHE 323 HB3 0.09 -0.07 0.10 -0.04 3.06 3.14 1a4eA1 PHE 323 HD2 0.06 -0.07 -0.09 -0.04 7.28 7.14 1a4eA1 PHE 323 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1a4eA1 PHE 323 HZ -0.01 0.09 -0.04 -0.04 7.32 7.32 1a4eA1 ALA 324 H 0.23 0.02 -0.15 -0.55 8.40 7.94 1a4eA1 ALA 324 HA -0.01 0.16 0.33 -0.75 4.34 4.07 1a4eA1 ALA 324 HB3 0.12 0.01 0.05 -0.04 1.41 1.54 1a4eA1 GLN 325 H -0.01 0.33 -0.21 -0.55 8.47 8.03 1a4eA1 GLN 325 HA -0.00 0.20 0.76 -0.75 4.36 4.56 1a4eA1 GLN 325 HB2 0.10 0.04 0.03 -0.04 2.15 2.28 1a4eA1 GLN 325 HB3 0.20 0.02 -0.03 -0.04 2.02 2.18 1a4eA1 GLN 325 HG2 0.15 0.06 -0.09 -0.04 2.40 2.48 1a4eA1 GLN 325 HG3 0.09 -0.08 -0.16 -0.04 2.39 2.20 1a4eA1 GLN 325 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.90 1a4eA1 GLN 325 HE22 0.01 0.08 -0.03 -0.04 7.69 7.71 1a4eA1 VAL 326 H -0.29 0.36 0.01 -0.55 8.24 7.77 1a4eA1 VAL 326 HA -0.25 0.20 0.83 -0.75 4.13 4.15 1a4eA1 VAL 326 HB -1.23 0.09 0.16 -0.04 2.12 1.10 1a4eA1 VAL 326 HG13 -0.33 0.00 -0.24 -0.04 0.97 0.36 1a4eA1 VAL 326 HG23 -0.21 -0.04 -0.13 -0.04 0.95 0.53 1a4eA1 GLU 327 H -0.53 0.40 0.27 -0.55 8.60 8.20 1a4eA1 GLU 327 HA -0.21 0.10 0.40 -0.75 4.29 3.82 1a4eA1 GLU 327 HB2 -0.11 -0.11 0.12 -0.04 2.09 1.95 1a4eA1 GLU 327 HB3 -0.53 0.10 0.22 -0.04 1.99 1.74 1a4eA1 GLU 327 HG2 0.11 -0.08 0.02 -0.04 2.34 2.35 1a4eA1 GLU 327 HG3 -0.19 0.09 -0.07 -0.04 2.34 2.13 1a4eA1 GLN 328 H -0.38 0.21 -0.29 -0.55 8.47 7.46 1a4eA1 GLN 328 HA -0.27 0.16 0.54 -0.75 4.36 4.04 1a4eA1 GLN 328 HB2 -0.25 0.13 -0.05 -0.04 2.15 1.94 1a4eA1 GLN 328 HB3 -0.17 -0.07 0.02 -0.04 2.02 1.76 1a4eA1 GLN 328 HG2 -0.42 0.05 -0.05 -0.04 2.40 1.95 1a4eA1 GLN 328 HG3 -0.95 0.06 -0.08 -0.04 2.39 1.38 1a4eA1 GLN 328 HE21 0.10 -0.06 -0.01 -0.04 6.97 6.96 1a4eA1 GLN 328 HE22 0.00 0.09 -0.01 -0.04 7.69 7.73 1a4eA1 ALA 329 H -0.21 0.15 -0.76 -0.55 8.40 7.02 1a4eA1 ALA 329 HA -0.25 -0.05 0.25 -0.75 4.34 3.54 1a4eA1 ALA 329 HB3 -0.27 0.08 -0.04 -0.04 1.41 1.13 1a4eA1 ALA 330 H -0.45 0.17 0.02 -0.55 8.40 7.59 1a4eA1 ALA 330 HA -0.42 0.18 0.77 -0.75 4.34 4.12 1a4eA1 ALA 330 HB3 -0.83 0.01 -0.07 -0.04 1.41 0.49 1a4eA1 PHE 331 H 0.17 0.27 0.02 -0.55 8.34 8.25 1a4eA1 PHE 331 HA -0.04 0.17 0.81 -0.75 4.62 4.80 1a4eA1 PHE 331 HB2 0.03 0.02 -0.05 -0.04 3.15 3.11 1a4eA1 PHE 331 HB3 -0.06 -0.06 -0.17 -0.04 3.06 2.74 1a4eA1 PHE 331 HD2 -0.13 0.02 -0.31 -0.04 7.28 6.82 1a4eA1 PHE 331 HE2 -0.24 0.07 -0.22 -0.04 7.38 6.94 1a4eA1 PHE 331 HZ -0.27 -0.02 -0.30 -0.04 7.32 6.69 1a4eA1 ALA 332 H 0.11 0.29 0.08 -0.55 8.40 8.34 1a4eA1 ALA 332 HA -0.15 0.20 0.75 -0.75 4.34 4.39 1a4eA1 ALA 332 HB3 0.14 0.01 -0.10 -0.04 1.41 1.42 1a4eA1 PRO 333 HA 0.06 0.23 0.59 -0.51 4.44 4.81 1a4eA1 PRO 333 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1a4eA1 PRO 333 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1a4eA1 PRO 333 HG2 -0.22 0.12 -0.19 -0.04 2.03 1.71 1a4eA1 PRO 333 HG3 -0.40 0.01 0.02 -0.04 2.03 1.62 1a4eA1 PRO 333 HD2 -0.95 0.09 0.26 -0.04 3.68 3.04 1a4eA1 PRO 333 HD3 -0.84 0.15 0.08 -0.04 3.65 2.99 1a4eA1 SER 334 H -0.03 0.06 -0.27 -0.55 8.46 7.68 1a4eA1 SER 334 HA 0.04 0.10 0.58 -0.75 4.49 4.46 1a4eA1 SER 334 HB2 0.03 -0.00 0.15 -0.04 3.95 4.09 1a4eA1 SER 334 HB3 0.02 0.07 0.22 -0.04 3.93 4.19 1a4eA1 THR 335 H 0.03 0.36 -0.40 -0.55 8.28 7.72 1a4eA1 THR 335 HA 0.01 0.11 0.69 -0.75 4.39 4.44 1a4eA1 THR 335 HB 0.01 0.01 0.24 -0.04 4.32 4.54 1a4eA1 THR 335 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 1a4eA1 THR 336 H 0.02 0.34 0.15 -0.55 8.28 8.24 1a4eA1 THR 336 HA 0.02 -0.00 0.92 -0.75 4.39 4.57 1a4eA1 THR 336 HB 0.11 0.07 -0.21 -0.04 4.32 4.26 1a4eA1 THR 336 HG23 0.06 -0.00 -0.02 -0.04 1.22 1.22 1a4eA1 VAL 337 H -0.06 -0.00 0.13 -0.55 8.24 7.76 1a4eA1 VAL 337 HA -0.05 0.31 0.73 -0.75 4.13 4.36 1a4eA1 VAL 337 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 1a4eA1 VAL 337 HG13 -0.14 0.02 -0.35 -0.04 0.97 0.46 1a4eA1 VAL 337 HG23 -0.20 -0.01 -0.04 -0.04 0.95 0.65 1a4eA1 PRO 338 HA -0.16 0.08 0.56 -0.51 4.44 4.40 1a4eA1 PRO 338 HB2 -0.02 -0.09 0.02 -0.04 2.28 2.16 1a4eA1 PRO 338 HB3 -0.38 0.05 0.07 -0.04 2.02 1.72 1a4eA1 PRO 338 HG2 -0.04 -0.00 0.10 -0.04 2.03 2.04 1a4eA1 PRO 338 HG3 -0.09 0.10 0.10 -0.04 2.03 2.11 1a4eA1 PRO 338 HD2 -0.04 -0.03 0.26 -0.04 3.68 3.83 1a4eA1 PRO 338 HD3 -0.04 0.33 0.24 -0.04 3.65 4.14 1a4eA1 TYR 339 H -0.29 0.22 0.12 -0.55 8.29 7.78 1a4eA1 TYR 339 HA 0.08 0.08 0.33 -0.75 4.56 4.30 1a4eA1 TYR 339 HB2 -0.02 0.10 0.12 -0.04 3.06 3.21 1a4eA1 TYR 339 HB3 0.08 0.12 0.31 -0.04 2.98 3.45 1a4eA1 TYR 339 HD2 0.03 0.07 -0.42 -0.04 7.15 6.79 1a4eA1 TYR 339 HE2 0.01 0.03 -0.14 -0.04 6.85 6.71 1a4eA1 GLN 340 H 0.03 0.45 -0.44 -0.55 8.47 7.96 1a4eA1 GLN 340 HA 0.16 0.16 1.04 -0.75 4.36 4.97 1a4eA1 GLN 340 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 1a4eA1 GLN 340 HB3 0.11 0.01 -0.01 -0.04 2.02 2.09 1a4eA1 GLN 340 HG2 -1.31 0.01 -0.05 -0.04 2.40 1.01 1a4eA1 GLN 340 HG3 -0.33 -0.04 -0.25 -0.04 2.39 1.72 1a4eA1 GLN 340 HE21 -0.55 -0.02 -0.11 -0.04 6.97 6.26 1a4eA1 GLN 340 HE22 -0.45 -0.06 -0.10 -0.04 7.69 7.03 1a4eA1 GLU 341 H 0.43 0.65 0.30 -0.55 8.60 9.44 1a4eA1 GLU 341 HA 0.20 0.20 0.87 -0.75 4.29 4.81 1a4eA1 GLU 341 HB2 0.18 0.04 0.01 -0.04 2.09 2.28 1a4eA1 GLU 341 HB3 0.12 0.01 0.07 -0.04 1.99 2.15 1a4eA1 GLU 341 HG2 0.09 -0.02 -0.38 -0.04 2.34 1.99 1a4eA1 GLU 341 HG3 0.08 0.12 -0.08 -0.04 2.34 2.41 1a4eA1 ALA 342 H 0.12 0.15 0.16 -0.55 8.40 8.28 1a4eA1 ALA 342 HA -0.05 0.09 0.76 -0.75 4.34 4.38 1a4eA1 ALA 342 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1a4eA1 SER 343 H -0.11 0.25 0.25 -0.55 8.46 8.31 1a4eA1 SER 343 HA 0.20 0.17 0.68 -0.75 4.49 4.78 1a4eA1 SER 343 HB2 0.58 -0.12 0.06 -0.04 3.95 4.42 1a4eA1 SER 343 HB3 0.34 0.06 -0.19 -0.04 3.93 4.10 1a4eA1 ALA 344 H -0.11 0.12 0.08 -0.55 8.40 7.94 1a4eA1 ALA 344 HA -0.32 0.18 0.36 -0.75 4.34 3.81 1a4eA1 ALA 344 HB3 -0.99 0.00 0.10 -0.04 1.41 0.48 1a4eA1 ASP 345 H -0.00 0.04 -0.60 -0.55 8.40 7.28 1a4eA1 ASP 345 HA 0.20 0.22 0.63 -0.75 4.63 4.93 1a4eA1 ASP 345 HB2 0.20 0.03 0.16 -0.04 2.71 3.07 1a4eA1 ASP 345 HB3 -0.09 -0.00 0.16 -0.04 2.70 2.72 1a4eA1 PRO 346 HA -0.05 0.09 0.32 -0.51 4.44 4.29 1a4eA1 PRO 346 HB2 0.19 0.04 0.11 -0.04 2.28 2.58 1a4eA1 PRO 346 HB3 0.07 0.01 0.19 -0.04 2.02 2.25 1a4eA1 PRO 346 HG2 0.38 0.07 0.22 -0.04 2.03 2.67 1a4eA1 PRO 346 HG3 -0.01 0.09 0.22 -0.04 2.03 2.29 1a4eA1 PRO 346 HD2 0.38 0.07 0.34 -0.04 3.68 4.43 1a4eA1 PRO 346 HD3 0.27 0.16 0.45 -0.04 3.65 4.49 1a4eA1 VAL 347 H 0.11 0.16 -0.17 -0.55 8.24 7.78 1a4eA1 VAL 347 HA 0.05 0.04 0.46 -0.75 4.13 3.92 1a4eA1 VAL 347 HB 0.21 -0.00 0.05 -0.04 2.12 2.34 1a4eA1 VAL 347 HG13 0.15 0.03 -0.14 -0.04 0.97 0.97 1a4eA1 VAL 347 HG23 0.17 0.06 -0.29 -0.04 0.95 0.85 1a4eA1 LEU 348 H -0.30 0.11 -0.12 -0.55 8.37 7.51 1a4eA1 LEU 348 HA -0.42 0.07 0.40 -0.75 4.35 3.64 1a4eA1 LEU 348 HB2 -1.49 -0.03 0.12 -0.04 1.64 0.20 1a4eA1 LEU 348 HB3 -0.42 0.14 0.12 -0.04 1.64 1.43 1a4eA1 LEU 348 HG -0.30 0.03 -0.15 -0.04 1.64 1.17 1a4eA1 LEU 348 HD13 -0.22 0.01 0.04 -0.04 0.93 0.71 1a4eA1 LEU 348 HD23 -0.74 -0.01 0.08 -0.04 0.89 0.17 1a4eA1 GLN 349 H -0.14 0.46 -0.25 -0.55 8.47 7.99 1a4eA1 GLN 349 HA -0.10 0.06 0.36 -0.75 4.36 3.93 1a4eA1 GLN 349 HB2 -0.09 0.07 0.09 -0.04 2.15 2.18 1a4eA1 GLN 349 HB3 -0.10 -0.03 -0.03 -0.04 2.02 1.82 1a4eA1 GLN 349 HG2 -0.16 0.17 -0.11 -0.04 2.40 2.26 1a4eA1 GLN 349 HG3 -0.19 -0.02 -0.20 -0.04 2.39 1.94 1a4eA1 GLN 349 HE21 -0.11 -0.04 -0.15 -0.04 6.97 6.62 1a4eA1 GLN 349 HE22 -0.13 0.36 -0.13 -0.04 7.69 7.75 1a4eA1 ALA 350 H -0.03 0.44 -0.12 -0.55 8.40 8.14 1a4eA1 ALA 350 HA 0.04 0.04 0.43 -0.75 4.34 4.09 1a4eA1 ALA 350 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1a4eA1 ARG 351 H -0.03 0.45 -0.23 -0.55 8.46 8.09 1a4eA1 ARG 351 HA 0.14 -0.04 0.49 -0.75 4.34 4.18 1a4eA1 ARG 351 HB2 -0.09 0.18 0.15 -0.04 1.90 2.11 1a4eA1 ARG 351 HB3 -0.09 -0.04 0.09 -0.04 1.80 1.72 1a4eA1 ARG 351 HG2 0.11 -0.04 0.03 -0.04 1.67 1.73 1a4eA1 ARG 351 HG3 -0.03 0.23 0.05 -0.04 1.67 1.88 1a4eA1 ARG 351 HD2 0.06 -0.07 -0.12 -0.04 3.22 3.05 1a4eA1 ARG 351 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 1a4eA1 LEU 352 H -0.00 0.46 -0.37 -0.55 8.37 7.91 1a4eA1 LEU 352 HA -0.00 -0.06 0.43 -0.75 4.35 3.96 1a4eA1 LEU 352 HB2 0.02 0.19 0.12 -0.04 1.64 1.93 1a4eA1 LEU 352 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 1a4eA1 LEU 352 HG -0.05 0.26 0.07 -0.04 1.64 1.87 1a4eA1 LEU 352 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1a4eA1 LEU 352 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.66 1a4eA1 PHE 353 H 0.17 0.32 -0.30 -0.55 8.34 7.98 1a4eA1 PHE 353 HA -0.00 0.15 0.87 -0.75 4.62 4.89 1a4eA1 PHE 353 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 1a4eA1 PHE 353 HB3 -0.02 0.13 0.20 -0.04 3.06 3.33 1a4eA1 PHE 353 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.24 1a4eA1 PHE 353 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.29 1a4eA1 PHE 353 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 1a4eA1 SER 354 H 0.09 0.46 0.16 -0.55 8.46 8.62 1a4eA1 SER 354 HA -0.59 0.01 0.19 -0.75 4.49 3.35 1a4eA1 SER 354 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 1a4eA1 SER 354 HB3 -0.20 0.04 0.00 -0.04 3.93 3.73 1a4eA1 TYR 355 H 0.20 0.28 -0.11 -0.55 8.29 8.12 1a4eA1 TYR 355 HA -0.34 0.12 0.37 -0.75 4.56 3.96 1a4eA1 TYR 355 HB2 -0.14 -0.10 0.22 -0.04 3.06 3.00 1a4eA1 TYR 355 HB3 -0.22 0.22 0.13 -0.04 2.98 3.07 1a4eA1 TYR 355 HD2 -0.04 0.18 0.16 -0.04 7.15 7.41 1a4eA1 TYR 355 HE2 -0.10 -0.03 -0.01 -0.04 6.85 6.66 1a4eA1 ALA 356 H -0.15 0.18 -0.06 -0.55 8.40 7.83 1a4eA1 ALA 356 HA -0.27 0.07 0.31 -0.75 4.34 3.70 1a4eA1 ALA 356 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1a4eA1 ASP 357 H -0.44 0.36 -0.31 -0.55 8.40 7.47 1a4eA1 ASP 357 HA -0.19 0.03 0.46 -0.75 4.63 4.17 1a4eA1 ASP 357 HB2 -0.95 0.01 0.04 -0.04 2.71 1.77 1a4eA1 ASP 357 HB3 -0.70 0.15 0.04 -0.04 2.70 2.15 1a4eA1 ALA 358 H -0.38 0.48 -0.11 -0.55 8.40 7.85 1a4eA1 ALA 358 HA -0.09 -0.02 0.49 -0.75 4.34 3.96 1a4eA1 ALA 358 HB3 -0.23 0.04 0.16 -0.04 1.41 1.34 1a4eA1 HIS 359 H -0.56 0.43 -0.18 -0.55 8.41 7.56 1a4eA1 HIS 359 HA -0.31 0.05 0.36 -0.75 4.63 3.98 1a4eA1 HIS 359 HB2 -1.29 0.10 0.05 -0.04 3.26 2.09 1a4eA1 HIS 359 HB3 -1.45 -0.02 -0.02 -0.04 3.20 1.67 1a4eA1 HIS 359 HD2 -0.18 0.00 -0.11 -0.04 6.97 6.65 1a4eA1 HIS 359 HE1 0.04 -0.08 -0.75 -0.04 7.75 6.91 1a4eA1 ARG 360 H -0.19 0.37 -0.27 -0.55 8.46 7.82 1a4eA1 ARG 360 HA 0.10 0.17 0.22 -0.75 4.34 4.07 1a4eA1 ARG 360 HB2 0.01 0.13 0.12 -0.04 1.90 2.12 1a4eA1 ARG 360 HB3 0.08 -0.09 -0.02 -0.04 1.80 1.73 1a4eA1 ARG 360 HG2 0.26 0.00 0.03 -0.04 1.67 1.92 1a4eA1 ARG 360 HG3 0.06 0.19 0.08 -0.04 1.67 1.96 1a4eA1 ARG 360 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 1a4eA1 ARG 360 HD3 0.10 -0.06 0.01 -0.04 3.22 3.23 1a4eA1 TYR 361 H 0.08 0.30 -0.25 -0.55 8.29 7.87 1a4eA1 TYR 361 HA -0.01 0.03 0.54 -0.75 4.56 4.37 1a4eA1 TYR 361 HB2 -0.03 -0.06 0.08 -0.04 3.06 3.01 1a4eA1 TYR 361 HB3 -0.06 0.08 0.20 -0.04 2.98 3.16 1a4eA1 TYR 361 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.07 1a4eA1 TYR 361 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 1a4eA1 ARG 362 H 0.07 0.59 0.10 -0.55 8.46 8.67 1a4eA1 ARG 362 HA -0.25 -0.02 0.37 -0.75 4.34 3.69 1a4eA1 ARG 362 HB2 0.07 -0.07 0.07 -0.04 1.90 1.93 1a4eA1 ARG 362 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1a4eA1 ARG 362 HG2 -0.04 0.02 -0.23 -0.04 1.67 1.38 1a4eA1 ARG 362 HG3 -0.01 0.12 -0.04 -0.04 1.67 1.70 1a4eA1 ARG 362 HD2 0.02 0.02 -0.14 -0.04 3.22 3.07 1a4eA1 ARG 362 HD3 0.04 -0.11 -0.20 -0.04 3.22 2.91 1a4eA1 LEU 363 H -0.07 0.33 -0.14 -0.55 8.37 7.95 1a4eA1 LEU 363 HA -0.04 0.14 0.85 -0.75 4.35 4.54 1a4eA1 LEU 363 HB2 -0.03 0.15 0.15 -0.04 1.64 1.87 1a4eA1 LEU 363 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 1a4eA1 LEU 363 HG -0.08 -0.10 -0.15 -0.04 1.64 1.26 1a4eA1 LEU 363 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.60 1a4eA1 LEU 363 HD23 -0.11 0.03 -0.03 -0.04 0.89 0.73 1a4eA1 GLY 364 H 0.02 0.34 -0.00 -0.55 8.43 8.24 1a4eA1 GLY 364 HA2 0.03 0.13 0.34 -0.51 4.01 4.00 1a4eA1 GLY 364 HA3 0.05 0.09 0.73 -0.51 4.01 4.37 1a4eA1 PRO 365 HA 0.18 0.04 0.48 -0.51 4.44 4.63 1a4eA1 PRO 365 HB2 0.06 0.05 0.06 -0.04 2.28 2.42 1a4eA1 PRO 365 HB3 0.08 -0.01 0.11 -0.04 2.02 2.17 1a4eA1 PRO 365 HG2 0.05 -0.03 0.14 -0.04 2.03 2.15 1a4eA1 PRO 365 HG3 0.07 0.04 0.13 -0.04 2.03 2.23 1a4eA1 PRO 365 HD2 0.05 0.12 0.21 -0.04 3.68 4.02 1a4eA1 PRO 365 HD3 0.05 0.23 0.25 -0.04 3.65 4.14 1a4eA1 ASN 366 H 0.05 0.21 -0.33 -0.55 8.53 7.93 1a4eA1 ASN 366 HA -0.08 0.15 0.75 -0.75 4.76 4.82 1a4eA1 ASN 366 HB2 -0.05 0.23 -0.04 -0.04 2.88 2.97 1a4eA1 ASN 366 HB3 -0.21 -0.12 0.13 -0.04 2.79 2.55 1a4eA1 ASN 366 HD21 0.01 0.38 -0.18 -0.04 7.03 7.20 1a4eA1 ASN 366 HD22 -0.01 0.33 -0.68 -0.04 7.74 7.33 1a4eA1 PHE 367 H 0.28 0.45 -0.45 -0.55 8.34 8.08 1a4eA1 PHE 367 HA -0.07 0.07 0.17 -0.75 4.62 4.03 1a4eA1 PHE 367 HB2 -0.07 0.02 -0.01 -0.04 3.15 3.05 1a4eA1 PHE 367 HB3 -0.01 0.23 -0.02 -0.04 3.06 3.22 1a4eA1 PHE 367 HD2 -0.03 0.16 -0.18 -0.04 7.28 7.19 1a4eA1 PHE 367 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1a4eA1 PHE 367 HZ 0.05 -0.06 -0.05 -0.04 7.32 7.22 1a4eA1 HIS 368 H -0.71 0.11 -0.39 -0.55 8.41 6.88 1a4eA1 HIS 368 HA -0.35 0.15 0.31 -0.75 4.63 3.99 1a4eA1 HIS 368 HB2 -0.43 0.03 0.05 -0.04 3.26 2.87 1a4eA1 HIS 368 HB3 -0.85 -0.01 0.02 -0.04 3.20 2.32 1a4eA1 HIS 368 HD2 -0.88 -0.03 -0.14 -0.04 6.97 5.87 1a4eA1 HIS 368 HE1 -0.27 0.09 -0.02 -0.04 7.75 7.50 1a4eA1 GLN 369 H -0.48 0.47 -0.49 -0.55 8.47 7.42 1a4eA1 GLN 369 HA -0.17 0.09 0.65 -0.75 4.36 4.18 1a4eA1 GLN 369 HB2 -0.24 0.26 0.06 -0.04 2.15 2.19 1a4eA1 GLN 369 HB3 -0.14 -0.13 0.07 -0.04 2.02 1.78 1a4eA1 GLN 369 HG2 -0.26 0.01 -0.06 -0.04 2.40 2.04 1a4eA1 GLN 369 HG3 -0.80 0.03 -0.07 -0.04 2.39 1.51 1a4eA1 GLN 369 HE21 -0.08 -0.14 0.02 -0.04 6.97 6.72 1a4eA1 GLN 369 HE22 -0.11 0.11 -0.04 -0.04 7.69 7.62 1a4eA1 ILE 370 H -0.11 0.37 -0.18 -0.55 8.25 7.78 1a4eA1 ILE 370 HA -0.04 0.05 0.50 -0.75 4.18 3.94 1a4eA1 ILE 370 HB -0.03 0.12 0.13 -0.04 1.89 2.06 1a4eA1 ILE 370 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 1a4eA1 ILE 370 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.15 1a4eA1 ILE 370 HG23 -0.04 -0.06 -0.07 -0.04 0.93 0.72 1a4eA1 ILE 370 HD13 -0.00 0.03 0.03 -0.04 0.88 0.89 1a4eA1 PRO 371 HA -0.01 0.07 0.27 -0.51 4.44 4.26 1a4eA1 PRO 371 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.28 1a4eA1 PRO 371 HB3 -0.04 0.01 0.06 -0.04 2.02 2.00 1a4eA1 PRO 371 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1a4eA1 PRO 371 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1a4eA1 PRO 371 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 1a4eA1 PRO 371 HD3 -0.02 0.21 0.29 -0.04 3.65 4.10 1a4eA1 VAL 372 H 0.01 0.15 -0.15 -0.55 8.24 7.70 1a4eA1 VAL 372 HA 0.14 0.03 0.34 -0.75 4.13 3.89 1a4eA1 VAL 372 HB 0.01 0.00 -0.01 -0.04 2.12 2.09 1a4eA1 VAL 372 HG13 0.20 -0.00 0.05 -0.04 0.97 1.18 1a4eA1 VAL 372 HG23 -0.07 0.04 -0.14 -0.04 0.95 0.74 1a4eA1 ASN 373 H -0.01 0.34 -0.33 -0.55 8.53 7.98 1a4eA1 ASN 373 HA -0.05 0.08 0.70 -0.75 4.76 4.75 1a4eA1 ASN 373 HB2 -0.03 0.20 0.03 -0.04 2.88 3.04 1a4eA1 ASN 373 HB3 -0.01 -0.12 0.04 -0.04 2.79 2.67 1a4eA1 ASN 373 HD21 -0.09 0.43 0.02 -0.04 7.03 7.35 1a4eA1 ASN 373 HD22 0.04 0.24 0.03 -0.04 7.74 8.01 1a4eA1 CYS 374 H 0.05 0.25 -0.34 -0.55 8.50 7.91 1a4eA1 CYS 374 HA 0.04 0.22 0.55 -0.75 4.58 4.63 1a4eA1 CYS 374 HB2 0.01 0.06 -0.19 -0.04 2.97 2.81 1a4eA1 CYS 374 HB3 0.05 0.11 0.08 -0.04 2.97 3.17 1a4eA1 PRO 375 HA 0.14 0.05 0.58 -0.51 4.44 4.70 1a4eA1 PRO 375 HB2 0.04 0.06 0.10 -0.04 2.28 2.45 1a4eA1 PRO 375 HB3 0.03 -0.05 0.13 -0.04 2.02 2.09 1a4eA1 PRO 375 HG2 0.14 -0.13 0.12 -0.04 2.03 2.12 1a4eA1 PRO 375 HG3 0.10 0.03 0.13 -0.04 2.03 2.25 1a4eA1 PRO 375 HD2 0.09 0.11 0.25 -0.04 3.68 4.09 1a4eA1 PRO 375 HD3 0.03 0.29 0.24 -0.04 3.65 4.17 1a4eA1 TYR 376 H 0.12 0.34 -0.01 -0.55 8.29 8.19 1a4eA1 TYR 376 HA 0.02 0.08 0.09 -0.75 4.56 4.00 1a4eA1 TYR 376 HB2 -0.06 -0.02 0.03 -0.04 3.06 2.98 1a4eA1 TYR 376 HB3 -0.09 0.10 0.02 -0.04 2.98 2.96 1a4eA1 TYR 376 HD2 -0.26 0.08 -0.14 -0.04 7.15 6.80 1a4eA1 TYR 376 HE2 -0.46 0.00 -0.02 -0.04 6.85 6.32 1a4eA1 ALA 377 H -0.44 0.07 -0.36 -0.55 8.40 7.12 1a4eA1 ALA 377 HA -0.04 0.12 0.55 -0.75 4.34 4.21 1a4eA1 ALA 377 HB3 -0.25 0.01 -0.25 -0.04 1.41 0.88 1a4eA1 SER 378 H -0.02 0.28 -0.57 -0.55 8.46 7.60 1a4eA1 SER 378 HA 0.01 0.07 0.51 -0.75 4.49 4.33 1a4eA1 SER 378 HB2 -0.02 0.07 -0.33 -0.04 3.95 3.63 1a4eA1 SER 378 HB3 -0.01 -0.13 0.01 -0.04 3.93 3.76 1a4eA1 LYS 379 H 0.05 0.08 -0.07 -0.55 8.42 7.93 1a4eA1 LYS 379 HA 0.14 0.11 0.34 -0.75 4.32 4.15 1a4eA1 LYS 379 HB2 0.06 -0.06 0.06 -0.04 1.87 1.88 1a4eA1 LYS 379 HB3 0.12 0.07 -0.03 -0.04 1.79 1.90 1a4eA1 LYS 379 HG2 0.10 0.00 0.01 -0.04 1.46 1.53 1a4eA1 LYS 379 HG3 0.07 0.08 0.00 -0.04 1.46 1.58 1a4eA1 LYS 379 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1a4eA1 LYS 379 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1a4eA1 LYS 379 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1a4eA1 LYS 379 HE3 0.06 0.13 0.04 -0.04 2.99 3.17 1a4eA1 PHE 380 H 0.32 0.11 0.17 -0.55 8.34 8.39 1a4eA1 PHE 380 HA 0.11 0.04 0.59 -0.75 4.62 4.61 1a4eA1 PHE 380 HB2 0.11 0.06 0.14 -0.04 3.15 3.42 1a4eA1 PHE 380 HB3 0.16 -0.02 0.19 -0.04 3.06 3.35 1a4eA1 PHE 380 HD2 0.11 -0.00 -0.04 -0.04 7.28 7.30 1a4eA1 PHE 380 HE2 0.03 -0.04 -0.06 -0.04 7.38 7.27 1a4eA1 PHE 380 HZ 0.18 0.17 -0.02 -0.04 7.32 7.61 1a4eA1 PHE 381 H 0.09 0.25 0.13 -0.55 8.34 8.25 1a4eA1 PHE 381 HA -0.79 0.08 0.50 -0.75 4.62 3.66 1a4eA1 PHE 381 HB2 -0.25 0.07 -0.09 -0.04 3.15 2.85 1a4eA1 PHE 381 HB3 -0.19 0.01 0.10 -0.04 3.06 2.94 1a4eA1 PHE 381 HD2 -0.89 0.01 -0.00 -0.04 7.28 6.36 1a4eA1 PHE 381 HE2 -0.30 0.00 -0.03 -0.04 7.38 7.02 1a4eA1 PHE 381 HZ -0.07 -0.00 -0.01 -0.04 7.32 7.20 1a4eA1 ASN 382 H -0.93 0.30 -0.04 -0.55 8.53 7.32 1a4eA1 ASN 382 HA -0.65 0.17 0.65 -0.75 4.76 4.18 1a4eA1 ASN 382 HB2 0.02 0.07 -0.18 -0.04 2.88 2.74 1a4eA1 ASN 382 HB3 0.12 -0.01 0.10 -0.04 2.79 2.96 1a4eA1 ASN 382 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1a4eA1 ASN 382 HD22 0.03 0.05 -0.00 -0.04 7.74 7.77 1a4eA1 PRO 383 HA -0.17 0.15 0.35 -0.51 4.44 4.25 1a4eA1 PRO 383 HB2 -0.13 0.05 -0.24 -0.04 2.28 1.93 1a4eA1 PRO 383 HB3 -0.13 0.06 0.04 -0.04 2.02 1.94 1a4eA1 PRO 383 HG2 -0.31 -0.06 -0.09 -0.04 2.03 1.52 1a4eA1 PRO 383 HG3 -0.48 0.03 -0.09 -0.04 2.03 1.45 1a4eA1 PRO 383 HD2 -0.64 0.12 0.14 -0.04 3.68 3.26 1a4eA1 PRO 383 HD3 -1.30 0.14 -0.01 -0.04 3.65 2.44 1a4eA1 ALA 384 H -0.10 0.01 -0.39 -0.55 8.40 7.36 1a4eA1 ALA 384 HA 0.04 0.31 0.65 -0.75 4.34 4.58 1a4eA1 ALA 384 HB3 -0.00 -0.03 0.01 -0.04 1.41 1.35 1a4eA1 ILE 385 H 0.10 0.37 -0.35 -0.55 8.25 7.82 1a4eA1 ILE 385 HA 0.12 0.12 0.82 -0.75 4.18 4.48 1a4eA1 ILE 385 HB 0.42 0.01 0.14 -0.04 1.89 2.42 1a4eA1 ILE 385 HG12 0.07 0.05 -0.05 -0.04 1.49 1.51 1a4eA1 ILE 385 HG13 0.08 -0.13 -0.20 -0.04 1.21 0.92 1a4eA1 ILE 385 HG23 0.14 0.00 -0.07 -0.04 0.93 0.96 1a4eA1 ILE 385 HD13 0.08 -0.00 -0.03 -0.04 0.88 0.89 1a4eA1 ARG 386 H 0.11 0.25 0.00 -0.55 8.46 8.27 1a4eA1 ARG 386 HA 0.12 0.16 0.84 -0.75 4.34 4.71 1a4eA1 ARG 386 HB2 0.08 -0.05 -0.10 -0.04 1.90 1.80 1a4eA1 ARG 386 HB3 0.09 -0.07 0.06 -0.04 1.80 1.84 1a4eA1 ARG 386 HG2 0.13 -0.12 -0.61 -0.04 1.67 1.04 1a4eA1 ARG 386 HG3 0.12 -0.00 -0.07 -0.04 1.67 1.67 1a4eA1 ARG 386 HD2 0.24 0.05 -0.13 -0.04 3.22 3.34 1a4eA1 ARG 386 HD3 0.32 0.05 -0.21 -0.04 3.22 3.34 1a4eA1 ASP 387 H 0.04 0.09 0.12 -0.55 8.40 8.10 1a4eA1 ASP 387 HA 0.02 0.01 0.32 -0.75 4.63 4.23 1a4eA1 ASP 387 HB2 0.04 0.19 -0.07 -0.04 2.71 2.83 1a4eA1 ASP 387 HB3 0.03 -0.15 0.18 -0.04 2.70 2.72 1a4eA1 GLY 388 H 0.03 0.01 0.10 -0.55 8.43 8.02 1a4eA1 GLY 388 HA2 0.03 0.00 0.38 -0.51 4.01 3.92 1a4eA1 GLY 388 HA3 0.04 0.21 0.62 -0.51 4.01 4.37 1a4eA1 PRO 389 HA 0.01 -0.06 0.54 -0.51 4.44 4.42 1a4eA1 PRO 389 HB2 0.01 0.10 0.01 -0.04 2.28 2.36 1a4eA1 PRO 389 HB3 0.01 -0.00 0.12 -0.04 2.02 2.12 1a4eA1 PRO 389 HG2 0.03 0.05 0.14 -0.04 2.03 2.20 1a4eA1 PRO 389 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1a4eA1 PRO 389 HD2 0.04 0.11 0.24 -0.04 3.68 4.03 1a4eA1 PRO 389 HD3 0.03 0.09 0.16 -0.04 3.65 3.89 1a4eA1 MET 390 H 0.00 0.08 0.15 -0.55 8.47 8.15 1a4eA1 MET 390 HA -0.01 0.01 0.24 -0.75 4.52 4.01 1a4eA1 MET 390 HB2 -0.00 0.18 -0.20 -0.04 2.15 2.08 1a4eA1 MET 390 HB3 -0.01 0.01 0.12 -0.04 2.03 2.10 1a4eA1 MET 390 HG2 0.01 -0.09 -0.12 -0.04 2.63 2.38 1a4eA1 MET 390 HG3 0.01 0.10 -0.07 -0.04 2.56 2.56 1a4eA1 MET 390 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1a4eA1 ASN 391 H -0.01 0.13 -0.13 -0.55 8.53 7.97 1a4eA1 ASN 391 HA -0.06 0.11 0.63 -0.75 4.76 4.69 1a4eA1 ASN 391 HB2 -0.01 0.33 -0.11 -0.04 2.88 3.04 1a4eA1 ASN 391 HB3 -0.02 -0.09 0.11 -0.04 2.79 2.76 1a4eA1 ASN 391 HD21 -0.03 -0.05 0.00 -0.04 7.03 6.92 1a4eA1 ASN 391 HD22 0.01 0.52 0.01 -0.04 7.74 8.23 1a4eA1 VAL 392 H -0.07 0.27 0.11 -0.55 8.24 8.01 1a4eA1 VAL 392 HA -0.03 0.21 0.89 -0.75 4.13 4.45 1a4eA1 VAL 392 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 1a4eA1 VAL 392 HG13 -0.02 0.03 -0.25 -0.04 0.97 0.69 1a4eA1 VAL 392 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.85 1a4eA1 ASN 393 H -0.07 0.07 0.02 -0.55 8.53 8.00 1a4eA1 ASN 393 HA -0.04 0.26 0.74 -0.75 4.76 4.97 1a4eA1 ASN 393 HB2 -0.03 0.05 0.17 -0.04 2.88 3.04 1a4eA1 ASN 393 HB3 -0.04 0.09 0.08 -0.04 2.79 2.88 1a4eA1 ASN 393 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1a4eA1 ASN 393 HD22 0.07 0.08 0.02 -0.04 7.74 7.86 1a4eA1 GLY 394 H -0.05 0.15 -0.42 -0.55 8.43 7.55 1a4eA1 GLY 394 HA2 -0.03 0.07 0.23 -0.51 4.01 3.77 1a4eA1 GLY 394 HA3 -0.03 0.20 0.71 -0.51 4.01 4.38 1a4eA1 ASN 395 H -0.16 0.05 -0.23 -0.55 8.53 7.64 1a4eA1 ASN 395 HA -0.28 0.08 0.27 -0.75 4.76 4.08 1a4eA1 ASN 395 HB2 -0.04 -0.06 -0.16 -0.04 2.88 2.58 1a4eA1 ASN 395 HB3 -0.01 0.17 0.02 -0.04 2.79 2.93 1a4eA1 ASN 395 HD21 0.03 -0.07 0.10 -0.04 7.03 7.05 1a4eA1 ASN 395 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 1a4eA1 PHE 396 H -0.28 0.06 -0.33 -0.55 8.34 7.24 1a4eA1 PHE 396 HA 0.02 -0.00 0.19 -0.75 4.62 4.08 1a4eA1 PHE 396 HB2 0.06 0.26 -0.10 -0.04 3.15 3.33 1a4eA1 PHE 396 HB3 0.12 -0.08 0.14 -0.04 3.06 3.20 1a4eA1 PHE 396 HD2 0.00 0.07 -0.10 -0.04 7.28 7.21 1a4eA1 PHE 396 HE2 -0.25 0.23 0.03 -0.04 7.38 7.35 1a4eA1 PHE 396 HZ -1.60 0.01 -0.24 -0.04 7.32 5.45 1a4eA1 GLY 397 H 0.06 0.40 -0.47 -0.55 8.43 7.87 1a4eA1 GLY 397 HA2 0.04 0.05 0.29 -0.51 4.01 3.89 1a4eA1 GLY 397 HA3 0.06 -0.11 0.37 -0.51 4.01 3.82 1a4eA1 SER 398 H 0.05 0.06 0.17 -0.55 8.46 8.19 1a4eA1 SER 398 HA 0.06 0.19 0.63 -0.75 4.49 4.61 1a4eA1 SER 398 HB2 0.04 -0.02 0.15 -0.04 3.95 4.08 1a4eA1 SER 398 HB3 0.03 -0.03 0.07 -0.04 3.93 3.95 1a4eA1 GLU 399 H 0.11 0.41 -0.27 -0.55 8.60 8.31 1a4eA1 GLU 399 HA 0.06 -0.06 0.45 -0.75 4.29 3.99 1a4eA1 GLU 399 HB2 0.20 0.13 0.07 -0.04 2.09 2.45 1a4eA1 GLU 399 HB3 0.14 0.10 -0.07 -0.04 1.99 2.12 1a4eA1 GLU 399 HG2 0.08 -0.01 0.10 -0.04 2.34 2.47 1a4eA1 GLU 399 HG3 0.17 -0.05 0.05 -0.04 2.34 2.46 1a4eA1 PRO 400 HA 0.13 0.00 0.51 -0.51 4.44 4.57 1a4eA1 PRO 400 HB2 -0.11 0.09 0.14 -0.04 2.28 2.36 1a4eA1 PRO 400 HB3 -0.00 -0.07 0.11 -0.04 2.02 2.02 1a4eA1 PRO 400 HG2 -0.02 -0.06 0.11 -0.04 2.03 2.02 1a4eA1 PRO 400 HG3 0.05 0.06 0.12 -0.04 2.03 2.22 1a4eA1 PRO 400 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 1a4eA1 PRO 400 HD3 0.04 0.17 0.28 -0.04 3.65 4.10 1a4eA1 THR 401 H 0.22 0.05 0.13 -0.55 8.28 8.13 1a4eA1 THR 401 HA 0.10 0.52 0.70 -0.75 4.39 4.95 1a4eA1 THR 401 HB 0.10 -0.01 0.17 -0.04 4.32 4.54 1a4eA1 THR 401 HG23 0.10 0.03 0.01 -0.04 1.22 1.31 1a4eA1 TYR 402 H 0.11 0.11 -0.48 -0.55 8.29 7.48 1a4eA1 TYR 402 HA -0.05 0.14 0.39 -0.75 4.56 4.29 1a4eA1 TYR 402 HB2 -0.02 -0.04 0.05 -0.04 3.06 3.01 1a4eA1 TYR 402 HB3 -0.01 0.09 -0.22 -0.04 2.98 2.80 1a4eA1 TYR 402 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.92 1a4eA1 TYR 402 HE2 0.03 0.01 -0.08 -0.04 6.85 6.78 1a4eA1 LEU 403 H -0.04 0.17 -0.01 -0.55 8.37 7.95 1a4eA1 LEU 403 HA -0.52 0.18 0.66 -0.75 4.35 3.93 1a4eA1 LEU 403 HB2 -0.11 -0.03 0.16 -0.04 1.64 1.62 1a4eA1 LEU 403 HB3 -0.30 0.07 0.01 -0.04 1.64 1.38 1a4eA1 LEU 403 HG -0.20 -0.06 -0.05 -0.04 1.64 1.28 1a4eA1 LEU 403 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.77 1a4eA1 LEU 403 HD23 -0.76 0.03 -0.13 -0.04 0.89 -0.02 1a4eA1 ALA 404 H -0.33 0.33 0.02 -0.55 8.40 7.88 1a4eA1 ALA 404 HA -0.38 0.02 0.44 -0.75 4.34 3.67 1a4eA1 ALA 404 HB3 -0.19 -0.00 0.07 -0.04 1.41 1.24 1a4eA1 ASN 405 H 0.06 0.12 0.18 -0.55 8.53 8.35 1a4eA1 ASN 405 HA 0.07 0.21 0.46 -0.75 4.76 4.74 1a4eA1 ASN 405 HB2 0.07 -0.05 0.15 -0.04 2.88 3.01 1a4eA1 ASN 405 HB3 0.04 0.02 0.11 -0.04 2.79 2.92 1a4eA1 ASN 405 HD21 0.08 0.01 0.04 -0.04 7.03 7.12 1a4eA1 ASN 405 HD22 0.10 -0.04 0.07 -0.04 7.74 7.83 1a4eA1 ASP 406 H 0.01 0.01 -0.31 -0.55 8.40 7.56 1a4eA1 ASP 406 HA -0.01 0.23 0.87 -0.75 4.63 4.97 1a4eA1 ASP 406 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 1a4eA1 ASP 406 HB3 0.01 -0.06 0.00 -0.04 2.70 2.62 1a4eA1 LYS 407 H -0.05 0.35 -0.35 -0.55 8.42 7.81 1a4eA1 LYS 407 HA -0.17 0.12 0.75 -0.75 4.32 4.27 1a4eA1 LYS 407 HB2 -0.24 0.14 0.01 -0.04 1.87 1.74 1a4eA1 LYS 407 HB3 -0.43 0.04 0.10 -0.04 1.79 1.45 1a4eA1 LYS 407 HG2 -0.07 -0.09 -0.25 -0.04 1.46 1.01 1a4eA1 LYS 407 HG3 -0.04 -0.07 0.02 -0.04 1.46 1.33 1a4eA1 LYS 407 HD2 -0.03 0.00 0.05 -0.04 1.69 1.68 1a4eA1 LYS 407 HD3 -0.10 0.05 0.07 -0.04 1.68 1.66 1a4eA1 LYS 407 HE2 -0.14 -0.01 0.11 -0.04 2.99 2.91 1a4eA1 LYS 407 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 1a4eA1 SER 408 H -0.37 0.15 0.14 -0.55 8.46 7.83 1a4eA1 SER 408 HA -0.20 0.18 0.84 -0.75 4.49 4.55 1a4eA1 SER 408 HB2 -0.13 0.02 -0.04 -0.04 3.95 3.76 1a4eA1 SER 408 HB3 -0.20 -0.02 0.10 -0.04 3.93 3.76 1a4eA1 TYR 409 H -0.04 0.27 0.16 -0.55 8.29 8.12 1a4eA1 TYR 409 HA -0.09 0.17 0.76 -0.75 4.56 4.64 1a4eA1 TYR 409 HB2 -0.08 -0.03 -0.05 -0.04 3.06 2.85 1a4eA1 TYR 409 HB3 -0.33 0.05 -0.04 -0.04 2.98 2.62 1a4eA1 TYR 409 HD2 0.04 0.01 -0.09 -0.04 7.15 7.06 1a4eA1 TYR 409 HE2 -0.03 0.12 -0.13 -0.04 6.85 6.76 1a4eA1 THR 410 H -0.13 0.24 0.11 -0.55 8.28 7.95 1a4eA1 THR 410 HA -0.12 0.14 0.95 -0.75 4.39 4.61 1a4eA1 THR 410 HB -0.09 0.03 0.09 -0.04 4.32 4.32 1a4eA1 THR 410 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 1a4eA1 TYR 411 H 0.02 0.23 0.09 -0.55 8.29 8.08 1a4eA1 TYR 411 HA 0.01 0.19 0.84 -0.75 4.56 4.85 1a4eA1 TYR 411 HB2 0.01 -0.06 0.17 -0.04 3.06 3.13 1a4eA1 TYR 411 HB3 -0.01 0.09 0.05 -0.04 2.98 3.07 1a4eA1 TYR 411 HD2 0.00 0.03 -0.01 -0.04 7.15 7.13 1a4eA1 TYR 411 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.72 1a4eA1 ILE 412 H 0.04 0.21 0.03 -0.55 8.25 7.98 1a4eA1 ILE 412 HA 0.04 0.08 0.77 -0.75 4.18 4.31 1a4eA1 ILE 412 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 1a4eA1 ILE 412 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 1a4eA1 ILE 412 HG13 0.02 0.03 -0.17 -0.04 1.21 1.05 1a4eA1 ILE 412 HG23 0.00 0.01 -0.04 -0.04 0.93 0.87 1a4eA1 ILE 412 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1a4eA1 GLN 413 H 0.03 0.10 0.16 -0.55 8.47 8.22 1a4eA1 GLN 413 HA 0.03 -0.03 0.34 -0.75 4.36 3.95 1a4eA1 GLN 413 HB2 -0.02 0.20 -0.17 -0.04 2.15 2.12 1a4eA1 GLN 413 HB3 -0.03 -0.01 0.18 -0.04 2.02 2.12 1a4eA1 GLN 413 HG2 0.07 0.01 0.04 -0.04 2.40 2.48 1a4eA1 GLN 413 HG3 0.03 -0.08 -0.02 -0.04 2.39 2.29 1a4eA1 GLN 413 HE21 0.08 -0.00 -0.00 -0.04 6.97 7.01 1a4eA1 GLN 413 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.69 1a4eA1 GLN 414 H 0.03 0.08 -0.11 -0.55 8.47 7.92 1a4eA1 GLN 414 HA 0.00 0.18 0.31 -0.75 4.36 4.10 1a4eA1 GLN 414 HB2 0.02 -0.08 0.09 -0.04 2.15 2.14 1a4eA1 GLN 414 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1a4eA1 GLN 414 HG2 0.06 0.03 -0.07 -0.04 2.40 2.38 1a4eA1 GLN 414 HG3 0.07 0.13 -0.02 -0.04 2.39 2.54 1a4eA1 GLN 414 HE21 0.15 -0.04 0.06 -0.04 6.97 7.10 1a4eA1 GLN 414 HE22 0.17 0.26 0.17 -0.04 7.69 8.24 1a4eA1 ASP 415 H 0.01 -0.02 -0.22 -0.55 8.40 7.63 1a4eA1 ASP 415 HA -0.01 0.16 0.53 -0.75 4.63 4.56 1a4eA1 ASP 415 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.65 1a4eA1 ASP 415 HB3 0.00 0.03 0.10 -0.04 2.70 2.80 1a4eA1 ARG 416 H -0.03 0.31 -0.47 -0.55 8.46 7.72 1a4eA1 ARG 416 HA -0.05 0.10 0.57 -0.75 4.34 4.21 1a4eA1 ARG 416 HB2 -0.06 -0.13 0.06 -0.04 1.90 1.73 1a4eA1 ARG 416 HB3 -0.11 0.20 0.13 -0.04 1.80 1.98 1a4eA1 ARG 416 HG2 -0.25 0.22 -0.37 -0.04 1.67 1.23 1a4eA1 ARG 416 HG3 -0.29 -0.02 -0.01 -0.04 1.67 1.31 1a4eA1 ARG 416 HD2 -0.77 -0.12 -0.01 -0.04 3.22 2.28 1a4eA1 ARG 416 HD3 -1.08 -0.06 -0.04 -0.04 3.22 2.00 1a4eA1 PRO 417 HA -0.09 0.04 0.59 -0.51 4.44 4.46 1a4eA1 PRO 417 HB2 -0.29 -0.20 -0.08 -0.04 2.28 1.67 1a4eA1 PRO 417 HB3 -0.16 0.05 0.06 -0.04 2.02 1.93 1a4eA1 PRO 417 HG2 -0.75 0.05 0.02 -0.04 2.03 1.31 1a4eA1 PRO 417 HG3 -0.53 0.07 0.04 -0.04 2.03 1.56 1a4eA1 PRO 417 HD2 -0.12 0.07 0.23 -0.04 3.68 3.81 1a4eA1 PRO 417 HD3 -0.11 0.30 0.20 -0.04 3.65 3.99 1a4eA1 ILE 418 H -0.03 0.02 0.16 -0.55 8.25 7.84 1a4eA1 ILE 418 HA -0.03 0.20 0.76 -0.75 4.18 4.36 1a4eA1 ILE 418 HB -0.01 -0.15 0.20 -0.04 1.89 1.89 1a4eA1 ILE 418 HG12 -0.05 0.08 -0.01 -0.04 1.49 1.46 1a4eA1 ILE 418 HG13 -0.05 0.02 -0.02 -0.04 1.21 1.13 1a4eA1 ILE 418 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 1a4eA1 ILE 418 HD13 -0.03 0.01 0.02 -0.04 0.88 0.85 1a4eA1 GLN 419 H 0.03 -0.02 0.16 -0.55 8.47 8.10 1a4eA1 GLN 419 HA 0.02 0.22 0.58 -0.75 4.36 4.44 1a4eA1 GLN 419 HB2 0.02 -0.01 -0.03 -0.04 2.15 2.10 1a4eA1 GLN 419 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.06 1a4eA1 GLN 419 HG2 -0.00 0.12 -0.04 -0.04 2.40 2.44 1a4eA1 GLN 419 HG3 0.03 -0.04 -0.41 -0.04 2.39 1.93 1a4eA1 GLN 419 HE21 0.03 0.08 0.01 -0.04 6.97 7.05 1a4eA1 GLN 419 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.64 1a4eA1 GLN 420 H 0.07 -0.03 0.12 -0.55 8.47 8.09 1a4eA1 GLN 420 HA 0.01 0.12 0.35 -0.75 4.36 4.09 1a4eA1 GLN 420 HB2 0.04 0.03 -0.06 -0.04 2.15 2.12 1a4eA1 GLN 420 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 1a4eA1 GLN 420 HG2 0.00 0.07 0.03 -0.04 2.40 2.47 1a4eA1 GLN 420 HG3 0.01 -0.01 0.09 -0.04 2.39 2.44 1a4eA1 GLN 420 HE21 -0.04 0.11 0.02 -0.04 6.97 7.01 1a4eA1 GLN 420 HE22 -0.02 0.06 0.00 -0.04 7.69 7.69 1a4eA1 HIS 421 H 0.33 -0.00 -0.27 -0.55 8.41 7.93 1a4eA1 HIS 421 HA -0.02 0.13 0.54 -0.75 4.63 4.52 1a4eA1 HIS 421 HB2 0.05 0.06 0.11 -0.04 3.26 3.45 1a4eA1 HIS 421 HB3 -0.00 -0.05 0.04 -0.04 3.20 3.15 1a4eA1 HIS 421 HD2 0.17 0.39 0.02 -0.04 6.97 7.50 1a4eA1 HIS 421 HE1 -0.07 0.22 -0.30 -0.04 7.75 7.56 1a4eA1 GLN 422 H -0.35 0.24 -0.67 -0.55 8.47 7.16 1a4eA1 GLN 422 HA -0.82 0.11 0.68 -0.75 4.36 3.59 1a4eA1 GLN 422 HB2 -0.61 0.23 0.10 -0.04 2.15 1.83 1a4eA1 GLN 422 HB3 -1.31 -0.17 0.14 -0.04 2.02 0.65 1a4eA1 GLN 422 HG2 -3.17 0.01 -0.16 -0.04 2.40 -0.96 1a4eA1 GLN 422 HG3 -1.79 -0.14 -0.37 -0.04 2.39 0.05 1a4eA1 GLN 422 HE21 -0.06 0.06 -0.20 -0.04 6.97 6.73 1a4eA1 GLN 422 HE22 -0.50 -0.02 -0.20 -0.04 7.69 6.93 1a4eA1 GLU 423 H -0.49 0.03 0.08 -0.55 8.60 7.68 1a4eA1 GLU 423 HA -0.27 0.03 0.29 -0.75 4.29 3.59 1a4eA1 GLU 423 HB2 -1.44 -0.01 -0.03 -0.04 2.09 0.57 1a4eA1 GLU 423 HB3 -1.04 0.07 0.01 -0.04 1.99 0.98 1a4eA1 GLU 423 HG2 -0.12 -0.00 0.01 -0.04 2.34 2.19 1a4eA1 GLU 423 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1a4eA1 VAL 424 H -0.38 0.12 0.18 -0.55 8.24 7.61 1a4eA1 VAL 424 HA -0.26 0.16 0.83 -0.75 4.13 4.11 1a4eA1 VAL 424 HB -0.14 -0.06 0.14 -0.04 2.12 2.02 1a4eA1 VAL 424 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 1a4eA1 VAL 424 HG23 -0.09 0.03 -0.00 -0.04 0.95 0.84 1a4eA1 TRP 425 H 0.01 0.18 0.10 -0.55 7.97 7.71 1a4eA1 TRP 425 HA -0.02 0.14 0.80 -0.75 4.62 4.79 1a4eA1 TRP 425 HB2 -0.04 0.01 0.02 -0.04 3.23 3.17 1a4eA1 TRP 425 HB3 -0.05 0.03 0.00 -0.04 3.23 3.17 1a4eA1 TRP 425 HD1 -0.05 0.02 -0.03 -0.04 7.22 7.11 1a4eA1 TRP 425 HE1 -0.08 0.04 -0.07 -0.04 10.20 10.04 1a4eA1 TRP 425 HE3 -0.04 0.03 0.00 -0.04 7.59 7.55 1a4eA1 TRP 425 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.28 1a4eA1 TRP 425 HZ3 0.04 -0.01 -0.01 -0.04 7.13 7.11 1a4eA1 TRP 425 HH2 -0.09 -0.09 -0.01 -0.04 7.19 6.97 1a4eA1 ASN 426 H 0.22 0.25 0.17 -0.55 8.53 8.63 1a4eA1 ASN 426 HA 0.07 0.13 0.78 -0.75 4.76 4.99 1a4eA1 ASN 426 HB2 0.04 0.04 -0.22 -0.04 2.88 2.70 1a4eA1 ASN 426 HB3 0.05 -0.01 0.04 -0.04 2.79 2.82 1a4eA1 ASN 426 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1a4eA1 ASN 426 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 1a4eA1 GLY 427 H 0.03 0.16 0.12 -0.55 8.43 8.19 1a4eA1 GLY 427 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1a4eA1 GLY 427 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 1a4eA1 PRO 428 HA -0.02 0.10 0.65 -0.51 4.44 4.67 1a4eA1 PRO 428 HB2 -0.01 0.09 0.01 -0.04 2.28 2.32 1a4eA1 PRO 428 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1a4eA1 PRO 428 HG2 -0.02 0.04 -0.12 -0.04 2.03 1.90 1a4eA1 PRO 428 HG3 -0.01 0.04 0.02 -0.04 2.03 2.03 1a4eA1 PRO 428 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 1a4eA1 PRO 428 HD3 -0.01 0.10 0.11 -0.04 3.65 3.81 1a4eA1 ALA 429 H -0.02 0.12 0.08 -0.55 8.40 8.03 1a4eA1 ALA 429 HA -0.06 0.11 0.57 -0.75 4.34 4.21 1a4eA1 ALA 429 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 1a4eA1 ILE 430 H -0.06 0.25 0.10 -0.55 8.25 7.99 1a4eA1 ILE 430 HA -0.00 0.19 0.78 -0.75 4.18 4.40 1a4eA1 ILE 430 HB -0.08 -0.01 0.06 -0.04 1.89 1.82 1a4eA1 ILE 430 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1a4eA1 ILE 430 HG13 -0.04 0.03 -0.38 -0.04 1.21 0.78 1a4eA1 ILE 430 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.65 1a4eA1 ILE 430 HD13 -0.05 -0.01 -0.02 -0.04 0.88 0.75 1a4eA1 PRO 431 HA 0.04 0.04 0.67 -0.51 4.44 4.68 1a4eA1 PRO 431 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 1a4eA1 PRO 431 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1a4eA1 PRO 431 HG2 0.03 0.00 0.17 -0.04 2.03 2.20 1a4eA1 PRO 431 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 1a4eA1 PRO 431 HD2 0.02 0.09 0.27 -0.04 3.68 4.02 1a4eA1 PRO 431 HD3 0.00 0.20 0.02 -0.04 3.65 3.84 1a4eA1 TYR 432 H 0.13 0.24 0.16 -0.55 8.29 8.26 1a4eA1 TYR 432 HA 0.03 0.13 0.89 -0.75 4.56 4.86 1a4eA1 TYR 432 HB2 -0.05 0.05 -0.30 -0.04 3.06 2.71 1a4eA1 TYR 432 HB3 -0.06 0.01 0.04 -0.04 2.98 2.93 1a4eA1 TYR 432 HD2 -0.07 0.00 -0.10 -0.04 7.15 6.94 1a4eA1 TYR 432 HE2 -0.42 -0.01 -0.04 -0.04 6.85 6.34 1a4eA1 HIS 433 H -0.33 0.28 0.11 -0.55 8.41 7.93 1a4eA1 HIS 433 HA -0.07 0.08 0.76 -0.75 4.63 4.65 1a4eA1 HIS 433 HB2 -0.07 0.05 -0.03 -0.04 3.26 3.17 1a4eA1 HIS 433 HB3 -0.14 0.03 0.17 -0.04 3.20 3.22 1a4eA1 HIS 433 HD2 -0.02 -0.01 -0.28 -0.04 6.97 6.62 1a4eA1 HIS 433 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.62 1a4eA1 TRP 434 H 0.26 0.17 -0.01 -0.55 7.97 7.84 1a4eA1 TRP 434 HA -0.29 0.14 0.52 -0.75 4.62 4.23 1a4eA1 TRP 434 HB2 0.17 0.00 0.08 -0.04 3.23 3.44 1a4eA1 TRP 434 HB3 0.08 -0.04 0.12 -0.04 3.23 3.35 1a4eA1 TRP 434 HD1 0.10 0.12 -0.03 -0.04 7.22 7.37 1a4eA1 TRP 434 HE1 0.15 -0.00 -0.00 -0.04 10.20 10.30 1a4eA1 TRP 434 HE3 0.14 0.17 0.14 -0.04 7.59 8.00 1a4eA1 TRP 434 HZ2 0.14 -0.03 -0.00 -0.04 7.44 7.51 1a4eA1 TRP 434 HZ3 0.15 0.16 0.03 -0.04 7.13 7.44 1a4eA1 TRP 434 HH2 0.19 -0.15 -0.26 -0.04 7.19 6.93 1a4eA1 ALA 435 H -0.28 0.44 -0.19 -0.55 8.40 7.82 1a4eA1 ALA 435 HA -0.11 0.10 0.35 -0.75 4.34 3.92 1a4eA1 ALA 435 HB3 -0.42 -0.01 0.06 -0.04 1.41 0.99 1a4eA1 THR 436 H -0.08 0.17 0.23 -0.55 8.28 8.06 1a4eA1 THR 436 HA -0.10 -0.05 0.46 -0.75 4.39 3.95 1a4eA1 THR 436 HB -0.01 0.03 0.07 -0.04 4.32 4.38 1a4eA1 THR 436 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 1a4eA1 SER 437 H -0.03 0.02 0.17 -0.55 8.46 8.07 1a4eA1 SER 437 HA 0.06 0.12 0.49 -0.75 4.49 4.41 1a4eA1 SER 437 HB2 0.05 -0.16 0.03 -0.04 3.95 3.83 1a4eA1 SER 437 HB3 0.09 0.09 0.05 -0.04 3.93 4.12 1a4eA1 PRO 438 HA 0.03 0.04 0.61 -0.51 4.44 4.62 1a4eA1 PRO 438 HB2 0.02 0.00 0.05 -0.04 2.28 2.32 1a4eA1 PRO 438 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 1a4eA1 PRO 438 HG2 0.05 -0.01 0.13 -0.04 2.03 2.16 1a4eA1 PRO 438 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 1a4eA1 PRO 438 HD2 0.07 0.06 0.25 -0.04 3.68 4.02 1a4eA1 PRO 438 HD3 0.03 0.18 0.14 -0.04 3.65 3.97 1a4eA1 GLY 439 H 0.01 0.17 0.18 -0.55 8.43 8.24 1a4eA1 GLY 439 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1a4eA1 GLY 439 HA3 0.03 0.05 0.55 -0.51 4.01 4.13 1a4eA1 ASP 440 H 0.05 0.13 0.22 -0.55 8.40 8.25 1a4eA1 ASP 440 HA 0.12 0.26 0.83 -0.75 4.63 5.09 1a4eA1 ASP 440 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 1a4eA1 ASP 440 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1a4eA1 VAL 441 H 0.08 0.20 0.06 -0.55 8.24 8.04 1a4eA1 VAL 441 HA 0.07 0.05 0.41 -0.75 4.13 3.91 1a4eA1 VAL 441 HB 0.08 0.03 0.17 -0.04 2.12 2.36 1a4eA1 VAL 441 HG13 0.07 0.03 -0.01 -0.04 0.97 1.02 1a4eA1 VAL 441 HG23 0.11 0.02 0.02 -0.04 0.95 1.06 1a4eA1 ASP 442 H 0.09 0.19 -0.30 -0.55 8.40 7.83 1a4eA1 ASP 442 HA -0.13 0.15 0.62 -0.75 4.63 4.52 1a4eA1 ASP 442 HB2 -0.10 0.10 -0.03 -0.04 2.71 2.64 1a4eA1 ASP 442 HB3 -0.29 0.02 0.16 -0.04 2.70 2.55 1a4eA1 PHE 443 H 0.16 0.42 -0.34 -0.55 8.34 8.04 1a4eA1 PHE 443 HA -0.06 0.14 0.86 -0.75 4.62 4.81 1a4eA1 PHE 443 HB2 -0.03 0.04 0.10 -0.04 3.15 3.22 1a4eA1 PHE 443 HB3 -0.03 0.06 0.03 -0.04 3.06 3.08 1a4eA1 PHE 443 HD2 -0.05 -0.07 -0.14 -0.04 7.28 6.99 1a4eA1 PHE 443 HE2 -0.08 0.04 -0.05 -0.04 7.38 7.24 1a4eA1 PHE 443 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.17 1a4eA1 VAL 444 H 0.06 0.33 0.08 -0.55 8.24 8.16 1a4eA1 VAL 444 HA 0.05 0.08 0.39 -0.75 4.13 3.90 1a4eA1 VAL 444 HB 0.01 0.03 0.19 -0.04 2.12 2.31 1a4eA1 VAL 444 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1a4eA1 VAL 444 HG23 0.06 0.09 -0.00 -0.04 0.95 1.06 1a4eA1 GLN 445 H -0.13 0.23 -0.07 -0.55 8.47 7.95 1a4eA1 GLN 445 HA -0.15 0.04 0.39 -0.75 4.36 3.88 1a4eA1 GLN 445 HB2 -0.45 0.08 0.05 -0.04 2.15 1.78 1a4eA1 GLN 445 HB3 -0.68 0.03 0.03 -0.04 2.02 1.36 1a4eA1 GLN 445 HG2 -0.12 -0.02 0.03 -0.04 2.40 2.25 1a4eA1 GLN 445 HG3 -0.17 0.03 0.09 -0.04 2.39 2.30 1a4eA1 GLN 445 HE21 -0.80 0.14 0.13 -0.04 6.97 6.39 1a4eA1 GLN 445 HE22 -0.41 -0.02 0.05 -0.04 7.69 7.27 1a4eA1 ALA 446 H -0.19 0.17 -0.42 -0.55 8.40 7.41 1a4eA1 ALA 446 HA -0.07 0.09 0.53 -0.75 4.34 4.14 1a4eA1 ALA 446 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.38 1a4eA1 ARG 447 H 0.02 0.45 -0.14 -0.55 8.46 8.23 1a4eA1 ARG 447 HA 0.14 0.02 0.51 -0.75 4.34 4.25 1a4eA1 ARG 447 HB2 0.08 0.13 0.21 -0.04 1.90 2.27 1a4eA1 ARG 447 HB3 0.06 0.11 0.21 -0.04 1.80 2.13 1a4eA1 ARG 447 HG2 0.10 -0.12 -0.03 -0.04 1.67 1.58 1a4eA1 ARG 447 HG3 0.11 0.10 0.12 -0.04 1.67 1.96 1a4eA1 ARG 447 HD2 0.05 -0.08 0.04 -0.04 3.22 3.20 1a4eA1 ARG 447 HD3 0.06 -0.08 0.06 -0.04 3.22 3.22 1a4eA1 ASN 448 H 0.00 0.50 0.04 -0.55 8.53 8.52 1a4eA1 ASN 448 HA 0.04 0.03 0.48 -0.75 4.76 4.56 1a4eA1 ASN 448 HB2 -0.03 0.09 0.11 -0.04 2.88 3.01 1a4eA1 ASN 448 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1a4eA1 ASN 448 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 1a4eA1 ASN 448 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 1a4eA1 LEU 449 H 0.01 0.40 -0.38 -0.55 8.37 7.86 1a4eA1 LEU 449 HA 0.07 0.01 0.42 -0.75 4.35 4.09 1a4eA1 LEU 449 HB2 0.06 0.11 0.13 -0.04 1.64 1.90 1a4eA1 LEU 449 HB3 0.11 0.18 0.13 -0.04 1.64 2.02 1a4eA1 LEU 449 HG 0.19 0.01 -0.02 -0.04 1.64 1.78 1a4eA1 LEU 449 HD13 0.16 -0.00 -0.20 -0.04 0.93 0.85 1a4eA1 LEU 449 HD23 0.09 -0.03 -0.00 -0.04 0.89 0.91 1a4eA1 TYR 450 H 0.20 0.38 -0.24 -0.55 8.29 8.08 1a4eA1 TYR 450 HA 0.06 0.02 0.41 -0.75 4.56 4.30 1a4eA1 TYR 450 HB2 0.08 0.09 0.13 -0.04 3.06 3.31 1a4eA1 TYR 450 HB3 0.05 0.16 0.14 -0.04 2.98 3.29 1a4eA1 TYR 450 HD2 0.05 0.05 -0.02 -0.04 7.15 7.19 1a4eA1 TYR 450 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1a4eA1 ARG 451 H 0.09 0.48 -0.19 -0.55 8.46 8.28 1a4eA1 ARG 451 HA -0.13 0.00 0.45 -0.75 4.34 3.91 1a4eA1 ARG 451 HB2 0.03 0.15 0.15 -0.04 1.90 2.19 1a4eA1 ARG 451 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.76 1a4eA1 ARG 451 HG2 0.04 -0.07 0.03 -0.04 1.67 1.63 1a4eA1 ARG 451 HG3 0.10 0.23 0.11 -0.04 1.67 2.06 1a4eA1 ARG 451 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 1a4eA1 ARG 451 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 1a4eA1 VAL 452 H 0.02 0.43 -0.20 -0.55 8.24 7.93 1a4eA1 VAL 452 HA 0.00 0.01 0.48 -0.75 4.13 3.87 1a4eA1 VAL 452 HB 0.04 0.12 0.16 -0.04 2.12 2.40 1a4eA1 VAL 452 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.90 1a4eA1 VAL 452 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 1a4eA1 LEU 453 H -0.02 0.46 -0.29 -0.55 8.37 7.97 1a4eA1 LEU 453 HA 0.00 0.05 0.58 -0.75 4.35 4.23 1a4eA1 LEU 453 HB2 -0.09 0.21 0.09 -0.04 1.64 1.80 1a4eA1 LEU 453 HB3 -0.01 -0.17 -0.04 -0.04 1.64 1.38 1a4eA1 LEU 453 HG 0.08 0.25 0.03 -0.04 1.64 1.95 1a4eA1 LEU 453 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.99 1a4eA1 LEU 453 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1a4eA1 GLY 454 H -0.14 0.36 -0.38 -0.55 8.43 7.72 1a4eA1 GLY 454 HA2 -0.12 -0.06 0.51 -0.51 4.01 3.83 1a4eA1 GLY 454 HA3 -0.13 0.04 0.30 -0.51 4.01 3.71 1a4eA1 LYS 455 H -0.04 0.29 -0.33 -0.55 8.42 7.78 1a4eA1 LYS 455 HA -0.01 0.03 0.47 -0.75 4.32 4.05 1a4eA1 LYS 455 HB2 -0.00 0.22 0.10 -0.04 1.87 2.15 1a4eA1 LYS 455 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 1a4eA1 LYS 455 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 1a4eA1 LYS 455 HG3 -0.02 0.06 0.05 -0.04 1.46 1.51 1a4eA1 LYS 455 HD2 0.01 0.04 0.10 -0.04 1.69 1.79 1a4eA1 LYS 455 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1a4eA1 LYS 455 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1a4eA1 LYS 455 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1a4eA1 GLN 456 H -0.01 0.21 -0.46 -0.55 8.47 7.67 1a4eA1 GLN 456 HA 0.01 0.17 0.78 -0.75 4.36 4.56 1a4eA1 GLN 456 HB2 0.01 -0.02 0.17 -0.04 2.15 2.27 1a4eA1 GLN 456 HB3 0.02 0.01 0.03 -0.04 2.02 2.03 1a4eA1 GLN 456 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 1a4eA1 GLN 456 HG3 0.02 0.03 -0.07 -0.04 2.39 2.33 1a4eA1 GLN 456 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.92 1a4eA1 GLN 456 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1a4eA1 PRO 457 HA -0.01 -0.02 0.47 -0.51 4.44 4.37 1a4eA1 PRO 457 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1a4eA1 PRO 457 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 1a4eA1 PRO 457 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1a4eA1 PRO 457 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 1a4eA1 PRO 457 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1a4eA1 PRO 457 HD3 0.00 0.35 0.30 -0.04 3.65 4.26 1a4eA1 GLY 458 H -0.00 0.14 0.21 -0.55 8.43 8.23 1a4eA1 GLY 458 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 1a4eA1 GLY 458 HA3 0.00 0.21 0.64 -0.51 4.01 4.35 1a4eA1 GLN 459 H 0.01 0.50 -0.29 -0.55 8.47 8.14 1a4eA1 GLN 459 HA 0.04 0.02 0.37 -0.75 4.36 4.03 1a4eA1 GLN 459 HB2 0.01 0.40 0.19 -0.04 2.15 2.72 1a4eA1 GLN 459 HB3 0.05 -0.07 0.05 -0.04 2.02 2.01 1a4eA1 GLN 459 HG2 0.02 0.11 -0.12 -0.04 2.40 2.37 1a4eA1 GLN 459 HG3 0.04 0.01 0.02 -0.04 2.39 2.42 1a4eA1 GLN 459 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.87 1a4eA1 GLN 459 HE22 0.02 0.15 -0.10 -0.04 7.69 7.73 1a4eA1 GLN 460 H -0.01 0.22 -0.03 -0.55 8.47 8.11 1a4eA1 GLN 460 HA 0.11 0.14 0.55 -0.75 4.36 4.41 1a4eA1 GLN 460 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.08 1a4eA1 GLN 460 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.00 1a4eA1 GLN 460 HG2 -0.44 0.05 -0.07 -0.04 2.40 1.90 1a4eA1 GLN 460 HG3 -0.18 0.14 -0.30 -0.04 2.39 2.00 1a4eA1 GLN 460 HE21 -0.46 -0.05 -0.03 -0.04 6.97 6.39 1a4eA1 GLN 460 HE22 -0.63 0.30 0.03 -0.04 7.69 7.36 1a4eA1 LYS 461 H 0.04 0.08 -0.25 -0.55 8.42 7.73 1a4eA1 LYS 461 HA 0.06 0.08 0.49 -0.75 4.32 4.21 1a4eA1 LYS 461 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 1a4eA1 LYS 461 HB3 0.02 0.15 0.14 -0.04 1.79 2.05 1a4eA1 LYS 461 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1a4eA1 LYS 461 HG3 0.02 0.00 0.03 -0.04 1.46 1.46 1a4eA1 LYS 461 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1a4eA1 LYS 461 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1a4eA1 LYS 461 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1a4eA1 LYS 461 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1a4eA1 ASN 462 H 0.06 0.46 -0.01 -0.55 8.53 8.49 1a4eA1 ASN 462 HA 0.12 0.01 0.48 -0.75 4.76 4.61 1a4eA1 ASN 462 HB2 0.07 0.06 0.19 -0.04 2.88 3.16 1a4eA1 ASN 462 HB3 0.10 -0.01 0.02 -0.04 2.79 2.86 1a4eA1 ASN 462 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1a4eA1 ASN 462 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.71 1a4eA1 LEU 463 H 0.11 0.46 -0.17 -0.55 8.37 8.23 1a4eA1 LEU 463 HA 0.16 0.31 0.45 -0.75 4.35 4.51 1a4eA1 LEU 463 HB2 0.16 0.03 0.15 -0.04 1.64 1.93 1a4eA1 LEU 463 HB3 0.16 0.04 0.17 -0.04 1.64 1.98 1a4eA1 LEU 463 HG 0.04 -0.04 -0.24 -0.04 1.64 1.35 1a4eA1 LEU 463 HD13 0.21 0.02 -0.17 -0.04 0.93 0.94 1a4eA1 LEU 463 HD23 0.26 -0.02 -0.02 -0.04 0.89 1.07 1a4eA1 ALA 464 H 0.08 0.35 -0.25 -0.55 8.40 8.05 1a4eA1 ALA 464 HA -0.10 0.01 0.32 -0.75 4.34 3.83 1a4eA1 ALA 464 HB3 0.02 0.04 -0.02 -0.04 1.41 1.40 1a4eA1 TYR 465 H 0.18 0.42 -0.19 -0.55 8.29 8.16 1a4eA1 TYR 465 HA 0.00 0.02 0.44 -0.75 4.56 4.27 1a4eA1 TYR 465 HB2 0.02 0.03 0.12 -0.04 3.06 3.18 1a4eA1 TYR 465 HB3 0.04 0.09 0.20 -0.04 2.98 3.26 1a4eA1 TYR 465 HD2 0.03 0.02 -0.03 -0.04 7.15 7.12 1a4eA1 TYR 465 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 1a4eA1 ASN 466 H 0.18 0.69 -0.04 -0.55 8.53 8.81 1a4eA1 ASN 466 HA 0.07 -0.06 0.37 -0.75 4.76 4.39 1a4eA1 ASN 466 HB2 0.26 0.25 0.25 -0.04 2.88 3.60 1a4eA1 ASN 466 HB3 0.35 -0.04 0.04 -0.04 2.79 3.10 1a4eA1 ASN 466 HD21 0.15 -0.24 -0.16 -0.04 7.03 6.74 1a4eA1 ASN 466 HD22 0.18 0.50 -0.13 -0.04 7.74 8.25 1a4eA1 ILE 467 H -0.01 0.55 -0.11 -0.55 8.25 8.14 1a4eA1 ILE 467 HA -0.47 0.04 0.48 -0.75 4.18 3.47 1a4eA1 ILE 467 HB -0.33 0.06 0.14 -0.04 1.89 1.72 1a4eA1 ILE 467 HG12 -0.54 -0.04 -0.01 -0.04 1.49 0.86 1a4eA1 ILE 467 HG13 -0.07 0.30 0.11 -0.04 1.21 1.51 1a4eA1 ILE 467 HG23 -0.67 -0.03 -0.08 -0.04 0.93 0.11 1a4eA1 ILE 467 HD13 -0.58 -0.04 -0.12 -0.04 0.88 0.10 1a4eA1 GLY 468 H -0.12 0.60 -0.09 -0.55 8.43 8.27 1a4eA1 GLY 468 HA2 -0.10 -0.03 0.27 -0.51 4.01 3.64 1a4eA1 GLY 468 HA3 -0.11 0.10 0.35 -0.51 4.01 3.84 1a4eA1 ILE 469 H -0.23 0.63 -0.06 -0.55 8.25 8.04 1a4eA1 ILE 469 HA -0.12 0.11 0.42 -0.75 4.18 3.83 1a4eA1 ILE 469 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 1a4eA1 ILE 469 HG12 -0.32 0.25 0.11 -0.04 1.49 1.49 1a4eA1 ILE 469 HG13 -0.02 0.08 -0.13 -0.04 1.21 1.09 1a4eA1 ILE 469 HG23 -0.59 0.02 0.03 -0.04 0.93 0.35 1a4eA1 ILE 469 HD13 -0.10 -0.05 -0.05 -0.04 0.88 0.64 1a4eA1 HIS 470 H 0.10 0.34 -0.41 -0.55 8.41 7.88 1a4eA1 HIS 470 HA 0.03 0.07 0.72 -0.75 4.63 4.70 1a4eA1 HIS 470 HB2 0.23 0.08 0.12 -0.04 3.26 3.65 1a4eA1 HIS 470 HB3 0.18 0.15 0.21 -0.04 3.20 3.70 1a4eA1 HIS 470 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 1a4eA1 HIS 470 HE1 -1.13 -0.07 -0.03 -0.04 7.75 6.47 1a4eA1 VAL 471 H 0.04 0.67 0.12 -0.55 8.24 8.52 1a4eA1 VAL 471 HA -0.01 -0.05 0.37 -0.75 4.13 3.69 1a4eA1 VAL 471 HB -0.18 0.10 -0.00 -0.04 2.12 2.00 1a4eA1 VAL 471 HG13 -0.47 -0.02 -0.04 -0.04 0.97 0.39 1a4eA1 VAL 471 HG23 -0.81 0.07 0.00 -0.04 0.95 0.16 1a4eA1 GLU 472 H -0.04 0.32 -0.43 -0.55 8.60 7.91 1a4eA1 GLU 472 HA -0.02 0.07 0.41 -0.75 4.29 4.00 1a4eA1 GLU 472 HB2 -0.04 0.12 0.16 -0.04 2.09 2.29 1a4eA1 GLU 472 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 1a4eA1 GLU 472 HG2 -0.02 -0.07 -0.26 -0.04 2.34 1.94 1a4eA1 GLU 472 HG3 -0.02 0.16 0.09 -0.04 2.34 2.54 1a4eA1 GLY 473 H -0.05 0.29 -0.34 -0.55 8.43 7.78 1a4eA1 GLY 473 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 1a4eA1 GLY 473 HA3 -0.05 -0.03 0.28 -0.51 4.01 3.70 1a4eA1 ALA 474 H 0.00 0.34 -0.42 -0.55 8.40 7.78 1a4eA1 ALA 474 HA 0.04 -0.14 0.36 -0.75 4.34 3.85 1a4eA1 ALA 474 HB3 0.05 0.02 -0.04 -0.04 1.41 1.40 1a4eA1 CYS 475 H 0.03 -0.03 0.15 -0.55 8.50 8.10 1a4eA1 CYS 475 HA -0.00 0.20 0.55 -0.75 4.58 4.57 1a4eA1 CYS 475 HB2 0.02 0.09 0.17 -0.04 2.97 3.21 1a4eA1 CYS 475 HB3 0.02 -0.07 0.20 -0.04 2.97 3.08 1a4eA1 PRO 476 HA -0.04 0.15 0.45 -0.51 4.44 4.48 1a4eA1 PRO 476 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1a4eA1 PRO 476 HB3 -0.00 0.13 0.13 -0.04 2.02 2.23 1a4eA1 PRO 476 HG2 -0.00 -0.06 0.12 -0.04 2.03 2.04 1a4eA1 PRO 476 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1a4eA1 PRO 476 HD2 -0.00 0.04 0.29 -0.04 3.68 3.96 1a4eA1 PRO 476 HD3 -0.01 0.31 0.21 -0.04 3.65 4.13 1a4eA1 GLN 477 H -0.02 0.11 -0.22 -0.55 8.47 7.79 1a4eA1 GLN 477 HA -0.02 0.11 0.43 -0.75 4.36 4.12 1a4eA1 GLN 477 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.09 1a4eA1 GLN 477 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1a4eA1 GLN 477 HG2 -0.00 0.03 0.02 -0.04 2.40 2.40 1a4eA1 GLN 477 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.36 1a4eA1 GLN 477 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1a4eA1 GLN 477 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 1a4eA1 ILE 478 H -0.02 0.11 -0.20 -0.55 8.25 7.58 1a4eA1 ILE 478 HA -0.02 0.08 0.49 -0.75 4.18 3.97 1a4eA1 ILE 478 HB 0.02 0.05 0.11 -0.04 1.89 2.03 1a4eA1 ILE 478 HG12 0.06 0.07 -0.03 -0.04 1.49 1.55 1a4eA1 ILE 478 HG13 0.03 -0.11 -0.04 -0.04 1.21 1.05 1a4eA1 ILE 478 HG23 0.12 0.03 -0.14 -0.04 0.93 0.90 1a4eA1 ILE 478 HD13 0.08 0.03 0.04 -0.04 0.88 0.99 1a4eA1 GLN 479 H -0.14 0.43 -0.23 -0.55 8.47 7.98 1a4eA1 GLN 479 HA -0.48 0.05 0.33 -0.75 4.36 3.51 1a4eA1 GLN 479 HB2 -0.20 0.06 0.09 -0.04 2.15 2.06 1a4eA1 GLN 479 HB3 -0.52 -0.03 -0.08 -0.04 2.02 1.35 1a4eA1 GLN 479 HG2 -0.20 0.07 -0.09 -0.04 2.40 2.13 1a4eA1 GLN 479 HG3 -0.11 0.10 -0.34 -0.04 2.39 2.00 1a4eA1 GLN 479 HE21 0.00 0.06 -0.00 -0.04 6.97 6.98 1a4eA1 GLN 479 HE22 -0.05 0.18 -0.15 -0.04 7.69 7.63 1a4eA1 GLN 480 H -0.20 0.43 -0.25 -0.55 8.47 7.90 1a4eA1 GLN 480 HA -0.13 0.02 0.40 -0.75 4.36 3.89 1a4eA1 GLN 480 HB2 -0.03 0.08 0.14 -0.04 2.15 2.30 1a4eA1 GLN 480 HB3 -0.06 0.13 0.13 -0.04 2.02 2.19 1a4eA1 GLN 480 HG2 0.01 -0.06 -0.09 -0.04 2.40 2.23 1a4eA1 GLN 480 HG3 0.06 -0.01 0.03 -0.04 2.39 2.42 1a4eA1 GLN 480 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1a4eA1 GLN 480 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1a4eA1 ARG 481 H -0.12 0.38 -0.21 -0.55 8.46 7.95 1a4eA1 ARG 481 HA -0.04 -0.00 0.39 -0.75 4.34 3.93 1a4eA1 ARG 481 HB2 -0.03 0.13 0.06 -0.04 1.90 2.02 1a4eA1 ARG 481 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 1a4eA1 ARG 481 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.58 1a4eA1 ARG 481 HG3 -0.03 0.18 0.08 -0.04 1.67 1.87 1a4eA1 ARG 481 HD2 0.02 0.06 -0.05 -0.04 3.22 3.21 1a4eA1 ARG 481 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1a4eA1 VAL 482 H -0.27 0.44 -0.32 -0.55 8.24 7.54 1a4eA1 VAL 482 HA -0.12 0.04 0.52 -0.75 4.13 3.81 1a4eA1 VAL 482 HB -0.58 0.22 0.16 -0.04 2.12 1.88 1a4eA1 VAL 482 HG13 -0.53 -0.02 -0.13 -0.04 0.97 0.25 1a4eA1 VAL 482 HG23 -0.52 0.05 -0.01 -0.04 0.95 0.43 1a4eA1 TYR 483 H -0.37 0.52 -0.08 -0.55 8.29 7.81 1a4eA1 TYR 483 HA 0.01 0.01 0.35 -0.75 4.56 4.18 1a4eA1 TYR 483 HB2 -0.03 0.09 0.14 -0.04 3.06 3.21 1a4eA1 TYR 483 HB3 -0.03 -0.07 0.02 -0.04 2.98 2.86 1a4eA1 TYR 483 HD2 -0.08 -0.07 -0.06 -0.04 7.15 6.90 1a4eA1 TYR 483 HE2 -0.11 -0.01 -0.17 -0.04 6.85 6.52 1a4eA1 ASP 484 H 0.04 0.58 -0.13 -0.55 8.40 8.33 1a4eA1 ASP 484 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 1a4eA1 ASP 484 HB2 -0.01 0.11 0.13 -0.04 2.71 2.90 1a4eA1 ASP 484 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1a4eA1 MET 485 H -0.02 0.50 -0.22 -0.55 8.47 8.19 1a4eA1 MET 485 HA -0.04 0.01 0.39 -0.75 4.52 4.13 1a4eA1 MET 485 HB2 -0.04 0.10 0.17 -0.04 2.15 2.33 1a4eA1 MET 485 HB3 -0.19 0.10 0.18 -0.04 2.03 2.08 1a4eA1 MET 485 HG2 -0.27 -0.05 -0.22 -0.04 2.63 2.04 1a4eA1 MET 485 HG3 0.07 -0.04 0.06 -0.04 2.56 2.60 1a4eA1 MET 485 HE3 -0.26 -0.02 -0.10 -0.04 2.10 1.68 1a4eA1 PHE 486 H 0.09 0.59 -0.15 -0.55 8.34 8.32 1a4eA1 PHE 486 HA 0.03 0.04 0.51 -0.75 4.62 4.44 1a4eA1 PHE 486 HB2 -0.02 0.17 0.10 -0.04 3.15 3.35 1a4eA1 PHE 486 HB3 -0.06 -0.11 -0.06 -0.04 3.06 2.80 1a4eA1 PHE 486 HD2 -0.09 0.07 -0.04 -0.04 7.28 7.18 1a4eA1 PHE 486 HE2 -0.17 -0.01 -0.09 -0.04 7.38 7.07 1a4eA1 PHE 486 HZ 0.24 0.01 -0.12 -0.04 7.32 7.40 1a4eA1 ALA 487 H 0.08 0.46 -0.34 -0.55 8.40 8.05 1a4eA1 ALA 487 HA 0.02 -0.03 0.24 -0.75 4.34 3.81 1a4eA1 ALA 487 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1a4eA1 ARG 488 H -0.04 0.38 -0.43 -0.55 8.46 7.81 1a4eA1 ARG 488 HA -0.12 0.01 0.40 -0.75 4.34 3.88 1a4eA1 ARG 488 HB2 -0.21 0.08 0.11 -0.04 1.90 1.85 1a4eA1 ARG 488 HB3 -0.31 0.17 0.06 -0.04 1.80 1.68 1a4eA1 ARG 488 HG2 -0.71 -0.04 0.03 -0.04 1.67 0.91 1a4eA1 ARG 488 HG3 -0.32 -0.06 0.05 -0.04 1.67 1.30 1a4eA1 ARG 488 HD2 -0.37 -0.02 0.00 -0.04 3.22 2.80 1a4eA1 ARG 488 HD3 -1.00 0.05 0.02 -0.04 3.22 2.24 1a4eA1 VAL 489 H 0.04 0.22 -0.51 -0.55 8.24 7.45 1a4eA1 VAL 489 HA 0.10 0.07 0.63 -0.75 4.13 4.17 1a4eA1 VAL 489 HB 0.09 0.15 0.18 -0.04 2.12 2.49 1a4eA1 VAL 489 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.74 1a4eA1 VAL 489 HG23 0.17 0.02 -0.02 -0.04 0.95 1.08 1a4eA1 ASP 490 H -0.01 0.63 0.06 -0.55 8.40 8.53 1a4eA1 ASP 490 HA 0.00 0.10 0.57 -0.75 4.63 4.54 1a4eA1 ASP 490 HB2 -0.08 0.19 -0.20 -0.04 2.71 2.58 1a4eA1 ASP 490 HB3 -0.32 -0.09 0.07 -0.04 2.70 2.32 1a4eA1 LYS 491 H -0.00 0.22 0.16 -0.55 8.42 8.25 1a4eA1 LYS 491 HA -0.01 0.10 0.52 -0.75 4.32 4.18 1a4eA1 LYS 491 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 1a4eA1 LYS 491 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1a4eA1 LYS 491 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 1a4eA1 LYS 491 HG3 -0.01 0.25 0.11 -0.04 1.46 1.77 1a4eA1 LYS 491 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1a4eA1 LYS 491 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 1a4eA1 LYS 491 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1a4eA1 LYS 491 HE3 -0.02 0.12 -0.01 -0.04 2.99 3.03 1a4eA1 GLY 492 H 0.01 0.10 -0.12 -0.55 8.43 7.88 1a4eA1 GLY 492 HA2 -0.00 0.10 0.46 -0.51 4.01 4.06 1a4eA1 GLY 492 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 1a4eA1 LEU 493 H -0.07 0.11 -0.28 -0.55 8.37 7.58 1a4eA1 LEU 493 HA -0.05 0.05 0.42 -0.75 4.35 4.02 1a4eA1 LEU 493 HB2 -0.61 -0.06 0.06 -0.04 1.64 0.99 1a4eA1 LEU 493 HB3 -0.26 0.26 0.13 -0.04 1.64 1.72 1a4eA1 LEU 493 HG -0.74 0.00 -0.01 -0.04 1.64 0.85 1a4eA1 LEU 493 HD13 -0.15 0.02 -0.11 -0.04 0.93 0.65 1a4eA1 LEU 493 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.67 1a4eA1 SER 494 H -0.05 0.42 -0.20 -0.55 8.46 8.08 1a4eA1 SER 494 HA -0.03 0.03 0.34 -0.75 4.49 4.08 1a4eA1 SER 494 HB2 0.04 0.03 -0.19 -0.04 3.95 3.80 1a4eA1 SER 494 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 1a4eA1 GLU 495 H -0.06 0.42 -0.23 -0.55 8.60 8.18 1a4eA1 GLU 495 HA -0.15 0.03 0.43 -0.75 4.29 3.84 1a4eA1 GLU 495 HB2 -0.05 0.11 0.15 -0.04 2.09 2.26 1a4eA1 GLU 495 HB3 -0.07 -0.04 -0.00 -0.04 1.99 1.84 1a4eA1 GLU 495 HG2 -0.04 0.28 0.10 -0.04 2.34 2.64 1a4eA1 GLU 495 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 1a4eA1 ALA 496 H -0.06 0.48 -0.13 -0.55 8.40 8.14 1a4eA1 ALA 496 HA -0.05 0.00 0.38 -0.75 4.34 3.92 1a4eA1 ALA 496 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1a4eA1 ILE 497 H -0.13 0.42 -0.29 -0.55 8.25 7.69 1a4eA1 ILE 497 HA -0.11 0.13 0.51 -0.75 4.18 3.95 1a4eA1 ILE 497 HB -0.14 0.13 0.12 -0.04 1.89 1.96 1a4eA1 ILE 497 HG12 -0.30 -0.00 0.07 -0.04 1.49 1.22 1a4eA1 ILE 497 HG13 -0.21 0.13 0.07 -0.04 1.21 1.16 1a4eA1 ILE 497 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.57 1a4eA1 ILE 497 HD13 -0.65 -0.03 -0.13 -0.04 0.88 0.03 1a4eA1 LYS 498 H -0.32 0.43 -0.10 -0.55 8.42 7.87 1a4eA1 LYS 498 HA -0.44 0.03 0.34 -0.75 4.32 3.50 1a4eA1 LYS 498 HB2 -1.05 0.04 0.12 -0.04 1.87 0.94 1a4eA1 LYS 498 HB3 -0.37 0.15 0.17 -0.04 1.79 1.70 1a4eA1 LYS 498 HG2 -0.25 -0.01 -0.17 -0.04 1.46 0.98 1a4eA1 LYS 498 HG3 -0.52 -0.02 -0.01 -0.04 1.46 0.88 1a4eA1 LYS 498 HD2 -0.57 -0.01 -0.02 -0.04 1.69 1.05 1a4eA1 LYS 498 HD3 -0.27 -0.01 -0.02 -0.04 1.68 1.34 1a4eA1 LYS 498 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.79 1a4eA1 LYS 498 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.82 1a4eA1 LYS 499 H -0.14 0.40 -0.27 -0.55 8.42 7.87 1a4eA1 LYS 499 HA -0.07 -0.00 0.35 -0.75 4.32 3.85 1a4eA1 LYS 499 HB2 -0.04 0.13 0.09 -0.04 1.87 2.00 1a4eA1 LYS 499 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.67 1a4eA1 LYS 499 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.30 1a4eA1 LYS 499 HG3 -0.09 0.15 0.03 -0.04 1.46 1.51 1a4eA1 LYS 499 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 1a4eA1 LYS 499 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 1a4eA1 LYS 499 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1a4eA1 LYS 499 HE3 -0.05 0.00 -0.16 -0.04 2.99 2.74 1a4eA1 VAL 500 H -0.05 0.35 -0.21 -0.55 8.24 7.79 1a4eA1 VAL 500 HA 0.02 0.03 0.45 -0.75 4.13 3.87 1a4eA1 VAL 500 HB -0.04 0.12 0.18 -0.04 2.12 2.33 1a4eA1 VAL 500 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.78 1a4eA1 VAL 500 HG23 0.09 0.01 -0.00 -0.04 0.95 1.01 1a4eA1 ALA 501 H -0.05 0.50 -0.11 -0.55 8.40 8.19 1a4eA1 ALA 501 HA -0.03 0.10 0.26 -0.75 4.34 3.92 1a4eA1 ALA 501 HB3 0.05 -0.03 0.01 -0.04 1.41 1.40 1a4eA1 GLU 502 H -0.03 0.23 -0.60 -0.55 8.60 7.66 1a4eA1 GLU 502 HA -0.00 0.14 0.62 -0.75 4.29 4.30 1a4eA1 GLU 502 HB2 -0.03 0.13 0.05 -0.04 2.09 2.19 1a4eA1 GLU 502 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.88 1a4eA1 GLU 502 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.23 1a4eA1 GLU 502 HG3 0.03 0.00 -0.42 -0.04 2.34 1.91