============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 2 0.840 103.114 94.542 47.836 -99.200 -91.000 TRP 8 1.040 110.964 108.161 41.490 -99.200 -91.000 TRP6 8 1.020 112.617 107.374 42.984 -99.200 -91.000 HIS 15 0.900 102.852 98.550 49.502 -99.200 -91.000 HIS 19 0.900 100.085 93.575 39.987 -99.200 -91.000 HIS 20 0.900 98.629 89.963 41.326 -99.200 -91.000 HIS 54 0.900 127.157 86.436 28.103 -99.200 -91.000 PHE 58 1.000 133.775 93.509 23.230 -99.200 -91.000 TYR 62 0.840 137.885 95.587 18.501 -99.200 -91.000 TYR 63 0.840 139.270 91.461 16.032 -99.200 -91.000 PHE 66 1.000 139.213 99.854 10.574 -99.200 -91.000 HIS 74 0.900 136.477 87.810 14.013 -99.200 -91.000 TYR 91 0.840 137.613 88.869 27.847 -99.200 -91.000 PHE 100 1.000 133.066 98.121 18.758 -99.200 -91.000 TRP 106 1.040 126.704 108.176 24.946 -99.200 -91.000 TRP6 106 1.020 128.193 109.759 24.002 -99.200 -91.000 TRP 118 1.040 127.726 107.070 17.617 -99.200 -91.000 TRP6 118 1.020 129.210 105.320 17.060 -99.200 -91.000 PHE 124 1.000 140.923 110.820 30.269 -99.200 -91.000 PHE 136 1.000 141.131 113.544 45.252 -99.200 -91.000 HIS 138 0.900 143.903 106.848 37.325 -99.200 -91.000 HIS 142 0.900 135.963 111.895 33.616 -99.200 -91.000 TYR 145 0.840 139.651 115.282 27.799 -99.200 -91.000 PHE 159 1.000 138.571 104.952 38.501 -99.200 -91.000 HIS 167 0.900 139.072 91.194 46.477 -99.200 -91.000 PHE 169 1.000 139.739 99.158 41.995 -99.200 -91.000 TRP 172 1.040 130.787 104.056 48.147 -99.200 -91.000 TRP6 172 1.020 130.035 103.409 50.293 -99.200 -91.000 TYR 179 0.840 126.087 123.010 43.361 -99.200 -91.000 TYR 182 0.840 124.929 121.042 54.039 -99.200 -91.000 PHE 198 1.000 127.338 110.650 48.546 -99.200 -91.000 TRP 207 1.040 132.775 116.906 53.343 -99.200 -91.000 TRP6 207 1.020 130.805 118.158 52.969 -99.200 -91.000 TYR 211 0.840 125.862 122.536 58.660 -99.200 -91.000 PHE 214 1.000 123.719 127.052 44.412 -99.200 -91.000 PHE 231 1.000 140.782 110.081 48.738 -99.200 -91.000 HIS 245 0.900 115.473 136.528 31.931 -99.200 -91.000 TYR 248 0.840 111.954 138.817 33.543 -99.200 -91.000 TRP 250 1.040 113.544 140.335 38.476 -99.200 -91.000 TRP6 250 1.020 113.053 138.057 38.907 -99.200 -91.000 PHE 251 1.000 117.092 133.775 37.125 -99.200 -91.000 TRP 258 1.040 123.532 122.559 38.293 -99.200 -91.000 TRP6 258 1.020 122.351 122.086 40.290 -99.200 -91.000 TYR 259 0.840 126.565 119.940 39.365 -99.200 -91.000 PHE 276 1.000 135.447 97.025 32.432 -99.200 -91.000 PHE 281 1.000 128.055 107.922 32.058 -99.200 -91.000 TRP 284 1.040 127.111 118.836 25.204 -99.200 -91.000 TRP6 284 1.020 128.767 118.037 23.722 -99.200 -91.000 TYR 285 0.840 124.328 120.053 33.756 -99.200 -91.000 PHE 295 1.000 118.854 126.396 38.996 -99.200 -91.000 TYR 301 0.840 119.736 123.602 44.730 -99.200 -91.000 HIS 316 0.900 99.036 132.738 46.417 -99.200 -91.000 TRP 322 1.040 101.503 130.282 38.749 -99.200 -91.000 TRP6 322 1.020 103.419 129.610 39.962 -99.200 -91.000 HIS 336 0.900 122.036 136.042 29.226 -99.200 -91.000 PHE 338 1.000 125.637 125.942 32.034 -99.200 -91.000 HIS 348 0.900 113.776 122.739 25.807 -99.200 -91.000 HIS 349 0.900 112.362 123.709 21.734 -99.200 -91.000 PHE 355 1.000 117.438 110.030 20.299 -99.200 -91.000 HIS 358 0.900 122.464 108.429 17.550 -99.200 -91.000 TYR 363 0.840 115.303 102.413 14.090 -99.200 -91.000 TRP 373 1.040 107.799 109.215 23.700 -99.200 -91.000 TRP6 373 1.020 106.596 110.326 25.413 -99.200 -91.000 TRP 375 1.040 114.303 108.250 32.144 -99.200 -91.000 TRP6 375 1.020 116.261 108.979 33.243 -99.200 -91.000 PHE 388 1.000 104.037 114.244 22.978 -99.200 -91.000 HIS 389 0.900 104.540 115.357 17.952 -99.200 -91.000 TYR 395 0.840 116.080 97.664 21.042 -99.200 -91.000 PHE 400 1.000 121.727 98.943 28.998 -99.200 -91.000 TYR 401 0.840 128.136 103.270 29.546 -99.200 -91.000 TYR 402 0.840 122.883 96.030 32.397 -99.200 -91.000 TYR 403 0.840 119.507 103.500 36.394 -99.200 -91.000 TRP 408 1.040 123.974 104.386 50.885 -99.200 -91.000 TRP6 408 1.020 124.370 105.555 48.871 -99.200 -91.000 HIS 411 0.900 132.061 98.406 51.417 -99.200 -91.000 TRP 413 1.040 130.640 99.895 56.692 -99.200 -91.000 TRP6 413 1.020 131.734 101.985 56.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nodA1 GLN 77 HA 0.06 -0.04 0.21 -0.75 4.36 3.84 3nodA1 GLN 77 HB2 -0.08 -0.01 0.04 -0.04 2.15 2.06 3nodA1 GLN 77 HB3 -0.26 -0.04 0.03 -0.04 2.02 1.71 3nodA1 GLN 77 HG2 0.11 0.00 -0.32 -0.04 2.40 2.15 3nodA1 GLN 77 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 3nodA1 GLN 77 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.95 3nodA1 GLN 77 HE22 0.16 -0.01 -0.08 -0.04 7.69 7.72 3nodA1 TYR 78 H -0.08 0.33 0.17 -0.55 8.29 8.16 3nodA1 TYR 78 HA 0.33 0.11 0.39 -0.75 4.56 4.65 3nodA1 TYR 78 HB2 0.13 0.03 -0.04 -0.04 3.06 3.13 3nodA1 TYR 78 HB3 0.13 0.13 -0.06 -0.04 2.98 3.14 3nodA1 TYR 78 HD2 0.01 0.02 -0.56 -0.04 7.15 6.57 3nodA1 TYR 78 HE2 -0.16 -0.02 -0.14 -0.04 6.85 6.50 3nodA1 VAL 79 H 0.16 0.47 0.25 -0.55 8.24 8.58 3nodA1 VAL 79 HA 0.08 0.22 1.12 -0.75 4.13 4.79 3nodA1 VAL 79 HB -0.25 -0.09 0.11 -0.04 2.12 1.86 3nodA1 VAL 79 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 3nodA1 VAL 79 HG23 -0.42 0.02 -0.11 -0.04 0.95 0.40 3nodA1 ARG 80 H 0.12 0.19 0.19 -0.55 8.46 8.41 3nodA1 ARG 80 HA 0.19 0.23 0.80 -0.75 4.34 4.81 3nodA1 ARG 80 HB2 0.24 0.01 0.08 -0.04 1.90 2.19 3nodA1 ARG 80 HB3 0.09 -0.01 0.12 -0.04 1.80 1.96 3nodA1 ARG 80 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.48 3nodA1 ARG 80 HG3 0.24 0.01 -0.04 -0.04 1.67 1.84 3nodA1 ARG 80 HD2 0.11 0.01 -0.02 -0.04 3.22 3.28 3nodA1 ARG 80 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 3nodA1 ILE 81 H -0.03 0.86 0.44 -0.55 8.25 8.97 3nodA1 ILE 81 HA -0.03 0.13 0.91 -0.75 4.18 4.43 3nodA1 ILE 81 HB -0.05 -0.02 0.03 -0.04 1.89 1.81 3nodA1 ILE 81 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 3nodA1 ILE 81 HG13 -0.02 0.02 -0.40 -0.04 1.21 0.77 3nodA1 ILE 81 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 3nodA1 ILE 81 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 3nodA1 LYS 82 H -0.15 0.18 0.16 -0.55 8.42 8.06 3nodA1 LYS 82 HA -0.25 0.34 1.12 -0.75 4.32 4.79 3nodA1 LYS 82 HB2 -0.37 0.01 -0.11 -0.04 1.87 1.36 3nodA1 LYS 82 HB3 -0.74 -0.05 0.01 -0.04 1.79 0.98 3nodA1 LYS 82 HG2 -0.85 -0.12 -0.51 -0.04 1.46 -0.06 3nodA1 LYS 82 HG3 -0.44 0.15 -0.30 -0.04 1.46 0.83 3nodA1 LYS 82 HD2 -0.65 0.01 -0.10 -0.04 1.69 0.91 3nodA1 LYS 82 HD3 -2.45 -0.06 -0.13 -0.04 1.68 -1.00 3nodA1 LYS 82 HE2 -0.57 -0.07 -0.17 -0.04 2.99 2.14 3nodA1 LYS 82 HE3 -0.32 0.19 -0.07 -0.04 2.99 2.74 3nodA1 ASN 83 H -0.25 0.79 0.13 -0.55 8.53 8.65 3nodA1 ASN 83 HA -0.09 0.19 0.91 -0.75 4.76 5.01 3nodA1 ASN 83 HB2 -0.07 0.12 0.05 -0.04 2.88 2.94 3nodA1 ASN 83 HB3 -0.09 -0.05 0.25 -0.04 2.79 2.86 3nodA1 ASN 83 HD21 0.02 0.02 0.03 -0.04 7.03 7.07 3nodA1 ASN 83 HD22 0.00 0.11 0.04 -0.04 7.74 7.85 3nodA1 TRP 84 H 0.05 0.30 0.02 -0.55 7.97 7.79 3nodA1 TRP 84 HA 0.03 0.13 0.30 -0.75 4.62 4.33 3nodA1 TRP 84 HB2 0.02 0.01 0.06 -0.04 3.23 3.28 3nodA1 TRP 84 HB3 0.03 0.05 0.15 -0.04 3.23 3.42 3nodA1 TRP 84 HD1 0.05 0.05 0.06 -0.04 7.22 7.33 3nodA1 TRP 84 HE1 0.06 -0.08 0.07 -0.04 10.20 10.20 3nodA1 TRP 84 HE3 0.05 0.02 0.02 -0.04 7.59 7.64 3nodA1 TRP 84 HZ2 0.03 -0.06 0.02 -0.04 7.44 7.39 3nodA1 TRP 84 HZ3 0.06 0.03 -0.01 -0.04 7.13 7.18 3nodA1 TRP 84 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 3nodA1 GLY 85 H 0.08 -0.07 -0.80 -0.55 8.43 7.10 3nodA1 GLY 85 HA2 0.10 0.14 0.77 -0.51 4.01 4.51 3nodA1 GLY 85 HA3 0.07 -0.01 0.31 -0.51 4.01 3.87 3nodA1 SER 86 H 0.02 0.03 0.12 -0.55 8.46 8.08 3nodA1 SER 86 HA 0.02 0.19 0.56 -0.75 4.49 4.51 3nodA1 SER 86 HB2 -0.00 0.07 0.15 -0.04 3.95 4.13 3nodA1 SER 86 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 3nodA1 GLY 87 H -0.02 0.32 -0.18 -0.55 8.43 8.01 3nodA1 GLY 87 HA2 -0.11 0.01 0.21 -0.51 4.01 3.60 3nodA1 GLY 87 HA3 -0.02 0.11 0.36 -0.51 4.01 3.94 3nodA1 GLU 88 H -0.07 -0.10 -0.45 -0.55 8.60 7.43 3nodA1 GLU 88 HA -0.08 0.12 0.47 -0.75 4.29 4.04 3nodA1 GLU 88 HB2 -0.05 0.05 0.03 -0.04 2.09 2.08 3nodA1 GLU 88 HB3 -0.07 -0.12 0.05 -0.04 1.99 1.81 3nodA1 GLU 88 HG2 -0.10 0.06 -0.27 -0.04 2.34 1.99 3nodA1 GLU 88 HG3 -0.07 0.03 0.06 -0.04 2.34 2.31 3nodA1 ILE 89 H -0.12 0.17 0.22 -0.55 8.25 7.98 3nodA1 ILE 89 HA -0.17 0.22 1.03 -0.75 4.18 4.50 3nodA1 ILE 89 HB -0.14 -0.00 -0.04 -0.04 1.89 1.67 3nodA1 ILE 89 HG12 -0.09 0.06 0.13 -0.04 1.49 1.55 3nodA1 ILE 89 HG13 -0.10 -0.03 0.15 -0.04 1.21 1.19 3nodA1 ILE 89 HG23 -0.12 0.01 -0.10 -0.04 0.93 0.68 3nodA1 ILE 89 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 3nodA1 LEU 90 H -0.17 0.90 0.44 -0.55 8.37 8.99 3nodA1 LEU 90 HA -0.36 0.16 0.88 -0.75 4.35 4.29 3nodA1 LEU 90 HB2 -0.12 0.02 0.04 -0.04 1.64 1.54 3nodA1 LEU 90 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.42 3nodA1 LEU 90 HG -0.12 -0.02 -0.37 -0.04 1.64 1.09 3nodA1 LEU 90 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 3nodA1 LEU 90 HD23 -0.12 0.03 0.03 -0.04 0.89 0.79 3nodA1 HIS 91 H -0.28 0.20 0.12 -0.55 8.41 7.91 3nodA1 HIS 91 HA -0.20 0.29 0.96 -0.75 4.63 4.94 3nodA1 HIS 91 HB2 -0.44 -0.03 0.11 -0.04 3.26 2.87 3nodA1 HIS 91 HB3 -1.27 0.05 -0.09 -0.04 3.20 1.84 3nodA1 HIS 91 HD2 -0.04 0.03 -0.23 -0.04 6.97 6.69 3nodA1 HIS 91 HE1 -0.04 0.02 -0.07 -0.04 7.75 7.62 3nodA1 ASP 92 H 0.02 0.90 0.30 -0.55 8.40 9.07 3nodA1 ASP 92 HA 0.02 0.02 0.72 -0.75 4.63 4.64 3nodA1 ASP 92 HB2 -0.01 0.05 0.06 -0.04 2.71 2.76 3nodA1 ASP 92 HB3 -0.06 0.01 0.19 -0.04 2.70 2.80 3nodA1 THR 93 H 0.06 0.09 0.27 -0.55 8.28 8.16 3nodA1 THR 93 HA 0.15 0.27 0.89 -0.75 4.39 4.95 3nodA1 THR 93 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 3nodA1 THR 93 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 3nodA1 LEU 94 H 0.05 0.02 0.16 -0.55 8.37 8.06 3nodA1 LEU 94 HA 0.01 0.09 0.34 -0.75 4.35 4.03 3nodA1 LEU 94 HB2 0.03 -0.06 0.13 -0.04 1.64 1.71 3nodA1 LEU 94 HB3 0.03 0.08 -0.11 -0.04 1.64 1.60 3nodA1 LEU 94 HG 0.02 -0.02 0.08 -0.04 1.64 1.68 3nodA1 LEU 94 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 3nodA1 LEU 94 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 3nodA1 HIS 95 H 0.17 0.05 -0.41 -0.55 8.41 7.67 3nodA1 HIS 95 HA -0.03 0.03 0.25 -0.75 4.63 4.13 3nodA1 HIS 95 HB2 -0.07 0.07 0.00 -0.04 3.26 3.22 3nodA1 HIS 95 HB3 -0.06 -0.05 0.00 -0.04 3.20 3.04 3nodA1 HIS 95 HD2 -0.15 0.03 -0.20 -0.04 6.97 6.61 3nodA1 HIS 95 HE1 -0.18 0.00 0.12 -0.04 7.75 7.65 3nodA1 HIS 96 H -0.63 0.36 -0.44 -0.55 8.41 7.15 3nodA1 HIS 96 HA -0.18 0.07 0.41 -0.75 4.63 4.18 3nodA1 HIS 96 HB2 -0.17 0.02 0.09 -0.04 3.26 3.16 3nodA1 HIS 96 HB3 -0.11 -0.02 0.02 -0.04 3.20 3.05 3nodA1 HIS 96 HD2 -0.14 -0.01 0.12 -0.04 6.97 6.89 3nodA1 HIS 96 HE1 0.07 0.00 -0.14 -0.04 7.75 7.64 3nodA1 LYS 97 H -0.00 0.47 -0.06 -0.55 8.42 8.27 3nodA1 LYS 97 HA 0.02 0.08 0.47 -0.75 4.32 4.13 3nodA1 LYS 97 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 3nodA1 LYS 97 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 3nodA1 LYS 97 HG2 0.02 0.00 0.00 -0.04 1.46 1.44 3nodA1 LYS 97 HG3 0.02 -0.00 0.08 -0.04 1.46 1.51 3nodA1 LYS 97 HD2 0.01 -0.03 0.04 -0.04 1.69 1.68 3nodA1 LYS 97 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 3nodA1 LYS 97 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3nodA1 LYS 97 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3nodA1 ALA 98 H 0.02 0.28 -0.98 -0.55 8.40 7.17 3nodA1 ALA 98 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 3nodA1 ALA 98 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 3nodA1 THR 99 H 0.02 0.06 0.16 -0.55 8.28 7.97 3nodA1 THR 99 HA 0.01 0.20 0.69 -0.75 4.39 4.54 3nodA1 THR 99 HB 0.01 0.01 0.15 -0.04 4.32 4.44 3nodA1 THR 99 HG23 0.01 -0.08 -0.09 -0.04 1.22 1.02 3nodA1 SER 100 H 0.01 0.14 0.11 -0.55 8.46 8.17 3nodA1 SER 100 HA 0.01 0.17 0.46 -0.75 4.49 4.38 3nodA1 SER 100 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 3nodA1 SER 100 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 3nodA1 ASP 101 H 0.01 0.25 -0.97 -0.55 8.40 7.14 3nodA1 ASP 101 HA 0.00 0.11 0.28 -0.75 4.63 4.27 3nodA1 SER 108 HA 0.02 -0.05 0.17 -0.75 4.49 3.87 3nodA1 SER 108 HB2 0.04 0.03 0.05 -0.04 3.95 4.03 3nodA1 SER 108 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 3nodA1 CYS 109 H 0.01 0.11 0.11 -0.55 8.50 8.18 3nodA1 CYS 109 HA 0.01 0.07 0.56 -0.75 4.58 4.46 3nodA1 CYS 109 HB2 -0.00 0.06 0.19 -0.04 2.97 3.18 3nodA1 CYS 109 HB3 0.01 -0.08 0.10 -0.04 2.97 2.96 3nodA1 LEU 110 H 0.01 0.21 0.25 -0.55 8.37 8.30 3nodA1 LEU 110 HA 0.01 0.12 0.64 -0.75 4.35 4.36 3nodA1 LEU 110 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 3nodA1 LEU 110 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 3nodA1 LEU 110 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 3nodA1 LEU 110 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 3nodA1 LEU 110 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 3nodA1 GLY 111 H 0.03 0.01 -0.22 -0.55 8.43 7.70 3nodA1 GLY 111 HA2 0.06 0.09 0.30 -0.51 4.01 3.94 3nodA1 GLY 111 HA3 0.06 0.00 0.25 -0.51 4.01 3.81 3nodA1 SER 112 H 0.06 0.06 -0.37 -0.55 8.46 7.67 3nodA1 SER 112 HA 0.14 0.06 0.42 -0.75 4.49 4.36 3nodA1 SER 112 HB2 0.07 -0.03 0.04 -0.04 3.95 3.99 3nodA1 SER 112 HB3 0.07 0.00 -0.00 -0.04 3.93 3.96 3nodA1 ILE 113 H 0.08 0.38 -0.10 -0.55 8.25 8.06 3nodA1 ILE 113 HA 0.17 -0.09 0.42 -0.75 4.18 3.93 3nodA1 ILE 113 HB 0.05 0.13 0.05 -0.04 1.89 2.09 3nodA1 ILE 113 HG12 0.05 0.00 0.11 -0.04 1.49 1.60 3nodA1 ILE 113 HG13 0.03 -0.02 0.06 -0.04 1.21 1.24 3nodA1 ILE 113 HG23 0.08 -0.04 -0.26 -0.04 0.93 0.67 3nodA1 ILE 113 HD13 0.06 -0.01 0.04 -0.04 0.88 0.93 3nodA1 MET 114 H 0.33 -0.00 0.16 -0.55 8.47 8.41 3nodA1 MET 114 HA 0.17 0.19 0.54 -0.75 4.52 4.66 3nodA1 MET 114 HB2 0.50 -0.10 0.18 -0.04 2.15 2.69 3nodA1 MET 114 HB3 -0.09 0.04 -0.04 -0.04 2.03 1.90 3nodA1 MET 114 HG2 0.19 0.11 0.03 -0.04 2.63 2.92 3nodA1 MET 114 HG3 -0.20 -0.07 0.06 -0.04 2.56 2.31 3nodA1 MET 114 HE3 -1.49 -0.02 0.01 -0.04 2.10 0.56 3nodA1 ASN 115 H 0.13 0.01 -0.03 -0.55 8.53 8.10 3nodA1 ASN 115 HA -0.43 0.30 0.86 -0.75 4.76 4.74 3nodA1 ASN 115 HB2 0.04 -0.06 0.16 -0.04 2.88 2.98 3nodA1 ASN 115 HB3 -0.16 0.05 0.01 -0.04 2.79 2.65 3nodA1 ASN 115 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 3nodA1 ASN 115 HD22 0.30 -0.03 0.01 -0.04 7.74 7.98 3nodA1 PRO 116 HA -0.01 0.10 0.54 -0.51 4.44 4.56 3nodA1 PRO 116 HB2 -0.01 -0.13 0.02 -0.04 2.28 2.12 3nodA1 PRO 116 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 3nodA1 PRO 116 HG2 -0.05 -0.14 -0.12 -0.04 2.03 1.68 3nodA1 PRO 116 HG3 -0.04 0.14 -0.11 -0.04 2.03 1.98 3nodA1 PRO 116 HD2 -0.25 0.21 0.04 -0.04 3.68 3.64 3nodA1 PRO 116 HD3 -0.08 0.28 -0.52 -0.04 3.65 3.29 3nodA1 LYS 117 H -0.00 0.16 0.16 -0.55 8.42 8.18 3nodA1 LYS 117 HA 0.01 0.13 0.47 -0.75 4.32 4.18 3nodA1 LYS 117 HB2 0.00 -0.03 0.13 -0.04 1.87 1.94 3nodA1 LYS 117 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 3nodA1 LYS 117 HG2 -0.00 0.02 0.02 -0.04 1.46 1.47 3nodA1 LYS 117 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 3nodA1 LYS 117 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 3nodA1 LYS 117 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 3nodA1 LYS 117 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3nodA1 LYS 117 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3nodA1 SER 118 H 0.01 0.01 -0.18 -0.55 8.46 7.76 3nodA1 SER 118 HA 0.04 0.15 0.34 -0.75 4.49 4.26 3nodA1 SER 118 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04 3nodA1 SER 118 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 3nodA1 LEU 119 H 0.03 0.21 -0.78 -0.55 8.37 7.28 3nodA1 LEU 119 HA 0.07 0.22 0.80 -0.75 4.35 4.68 3nodA1 LEU 119 HB2 -0.03 -0.09 -0.08 -0.04 1.64 1.40 3nodA1 LEU 119 HB3 0.01 0.00 0.02 -0.04 1.64 1.64 3nodA1 LEU 119 HG 0.22 0.02 0.09 -0.04 1.64 1.93 3nodA1 LEU 119 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 3nodA1 LEU 119 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3nodA1 THR 120 H 0.14 0.39 -0.17 -0.55 8.28 8.09 3nodA1 THR 120 HA 0.27 0.14 0.71 -0.75 4.39 4.77 3nodA1 THR 120 HB 0.05 0.03 0.04 -0.04 4.32 4.41 3nodA1 THR 120 HG23 0.05 -0.03 -0.32 -0.04 1.22 0.87 3nodA1 ARG 121 H 0.12 0.50 0.03 -0.55 8.46 8.56 3nodA1 ARG 121 HA -0.09 0.08 0.75 -0.75 4.34 4.34 3nodA1 ARG 121 HB2 -0.46 -0.01 -0.15 -0.04 1.90 1.24 3nodA1 ARG 121 HB3 -0.05 0.04 0.13 -0.04 1.80 1.88 3nodA1 ARG 121 HG2 -0.25 -0.06 -0.09 -0.04 1.67 1.22 3nodA1 ARG 121 HG3 -0.11 0.12 -0.13 -0.04 1.67 1.51 3nodA1 ARG 121 HD2 -0.16 -0.01 -0.05 -0.04 3.22 2.96 3nodA1 ARG 121 HD3 -0.17 -0.00 0.08 -0.04 3.22 3.09 3nodA1 GLY 122 H -0.03 0.09 -0.01 -0.55 8.43 7.94 3nodA1 GLY 122 HA2 -0.03 -0.05 0.44 -0.51 4.01 3.87 3nodA1 GLY 122 HA3 -0.03 -0.02 0.35 -0.51 4.01 3.81 3nodA1 PRO 123 HA -0.02 0.11 0.38 -0.51 4.44 4.40 3nodA1 PRO 123 HB2 -0.02 -0.00 0.06 -0.04 2.28 2.28 3nodA1 PRO 123 HB3 -0.01 0.10 0.21 -0.04 2.02 2.28 3nodA1 PRO 123 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 3nodA1 PRO 123 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 3nodA1 PRO 123 HD2 -0.03 0.08 0.12 -0.04 3.68 3.81 3nodA1 PRO 123 HD3 -0.04 0.01 0.22 -0.04 3.65 3.80 3nodA1 ARG 124 H -0.01 0.36 0.27 -0.55 8.46 8.52 3nodA1 ARG 124 HA -0.02 0.06 0.46 -0.75 4.34 4.09 3nodA1 ARG 124 HB2 -0.02 -0.08 -0.08 -0.04 1.90 1.68 3nodA1 ARG 124 HB3 -0.03 0.02 0.26 -0.04 1.80 2.02 3nodA1 ARG 124 HG2 -0.02 -0.11 0.19 -0.04 1.67 1.68 3nodA1 ARG 124 HG3 -0.03 0.33 0.04 -0.04 1.67 1.96 3nodA1 ARG 124 HD2 -0.03 -0.09 -0.10 -0.04 3.22 2.96 3nodA1 ARG 124 HD3 -0.03 0.34 0.06 -0.04 3.22 3.56 3nodA1 ASP 125 H -0.02 -0.13 0.31 -0.55 8.40 8.00 3nodA1 ASP 125 HA -0.03 0.07 0.46 -0.75 4.63 4.37 3nodA1 ASP 125 HB2 -0.02 -0.04 -0.13 -0.04 2.71 2.48 3nodA1 ASP 125 HB3 -0.02 -0.02 -0.05 -0.04 2.70 2.57 3nodA1 LYS 126 H -0.03 -0.10 0.33 -0.55 8.42 8.07 3nodA1 LYS 126 HA -0.03 0.11 0.85 -0.75 4.32 4.49 3nodA1 LYS 126 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 3nodA1 LYS 126 HB3 -0.02 0.03 0.11 -0.04 1.79 1.88 3nodA1 LYS 126 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.42 3nodA1 LYS 126 HG3 -0.02 -0.11 -0.32 -0.04 1.46 0.97 3nodA1 LYS 126 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3nodA1 LYS 126 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 3nodA1 LYS 126 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3nodA1 LYS 126 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 3nodA1 PRO 127 HA -0.02 0.24 0.50 -0.51 4.44 4.66 3nodA1 PRO 127 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.14 3nodA1 PRO 127 HB3 -0.01 0.07 0.13 -0.04 2.02 2.18 3nodA1 PRO 127 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3nodA1 PRO 127 HG3 -0.02 -0.02 0.05 -0.04 2.03 2.00 3nodA1 PRO 127 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 3nodA1 PRO 127 HD3 -0.03 0.10 0.24 -0.04 3.65 3.92 3nodA1 THR 128 H -0.01 0.16 0.10 -0.55 8.28 7.99 3nodA1 THR 128 HA -0.00 0.18 0.62 -0.75 4.39 4.43 3nodA1 THR 128 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 3nodA1 THR 128 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 3nodA1 PRO 129 HA -0.01 0.00 0.39 -0.51 4.44 4.32 3nodA1 PRO 129 HB2 -0.01 -0.06 0.12 -0.04 2.28 2.29 3nodA1 PRO 129 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 3nodA1 PRO 129 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3nodA1 PRO 129 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 3nodA1 PRO 129 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 3nodA1 PRO 129 HD3 -0.01 0.57 0.35 -0.04 3.65 4.52 3nodA1 LEU 130 H -0.01 0.17 0.20 -0.55 8.37 8.19 3nodA1 LEU 130 HA -0.01 0.17 0.41 -0.75 4.35 4.17 3nodA1 LEU 130 HB2 -0.01 -0.09 0.15 -0.04 1.64 1.64 3nodA1 LEU 130 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 3nodA1 LEU 130 HG -0.01 0.01 0.05 -0.04 1.64 1.65 3nodA1 LEU 130 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.93 3nodA1 LEU 130 HD23 -0.00 0.02 0.09 -0.04 0.89 0.96 3nodA1 GLU 131 H -0.03 0.10 -0.14 -0.55 8.60 7.98 3nodA1 GLU 131 HA -0.04 0.05 0.37 -0.75 4.29 3.92 3nodA1 GLU 131 HB2 -0.04 0.03 0.05 -0.04 2.09 2.09 3nodA1 GLU 131 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 3nodA1 GLU 131 HG2 -0.04 0.08 -0.24 -0.04 2.34 2.10 3nodA1 GLU 131 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.22 3nodA1 GLU 132 H -0.05 0.44 -0.39 -0.55 8.60 8.06 3nodA1 GLU 132 HA -0.22 0.09 0.71 -0.75 4.29 4.12 3nodA1 GLU 132 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 3nodA1 GLU 132 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.89 3nodA1 GLU 132 HG2 -0.05 -0.00 -0.05 -0.04 2.34 2.20 3nodA1 GLU 132 HG3 -0.04 -0.11 -0.06 -0.04 2.34 2.09 3nodA1 LEU 133 H -0.02 0.47 -0.03 -0.55 8.37 8.25 3nodA1 LEU 133 HA 0.10 -0.02 0.27 -0.75 4.35 3.94 3nodA1 LEU 133 HB2 0.03 0.10 -0.11 -0.04 1.64 1.61 3nodA1 LEU 133 HB3 0.02 0.04 0.06 -0.04 1.64 1.71 3nodA1 LEU 133 HG 0.10 -0.02 -0.02 -0.04 1.64 1.65 3nodA1 LEU 133 HD13 0.06 0.04 -0.04 -0.04 0.93 0.94 3nodA1 LEU 133 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.94 3nodA1 LEU 134 H -0.05 0.76 -0.21 -0.55 8.37 8.32 3nodA1 LEU 134 HA -0.06 0.01 0.33 -0.75 4.35 3.87 3nodA1 LEU 134 HB2 -0.04 0.08 0.05 -0.04 1.64 1.69 3nodA1 LEU 134 HB3 -0.05 0.06 0.06 -0.04 1.64 1.66 3nodA1 LEU 134 HG -0.04 -0.04 -0.13 -0.04 1.64 1.38 3nodA1 LEU 134 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 3nodA1 LEU 134 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 3nodA1 PRO 135 HA -0.01 -0.02 0.38 -0.51 4.44 4.27 3nodA1 PRO 135 HB2 -0.19 0.06 0.06 -0.04 2.28 2.17 3nodA1 PRO 135 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.98 3nodA1 PRO 135 HG2 -0.11 0.13 0.17 -0.04 2.03 2.17 3nodA1 PRO 135 HG3 -0.06 -0.07 0.09 -0.04 2.03 1.94 3nodA1 PRO 135 HD2 -0.19 0.36 -0.19 -0.04 3.68 3.61 3nodA1 PRO 135 HD3 -0.08 0.01 0.00 -0.04 3.65 3.53 3nodA1 HIS 136 H -0.17 0.56 -0.25 -0.55 8.41 8.01 3nodA1 HIS 136 HA 0.08 -0.00 0.33 -0.75 4.63 4.28 3nodA1 HIS 136 HB2 0.06 0.23 -0.14 -0.04 3.26 3.37 3nodA1 HIS 136 HB3 0.08 -0.22 -0.24 -0.04 3.20 2.77 3nodA1 HIS 136 HD2 0.02 -0.00 -0.18 -0.04 6.97 6.76 3nodA1 HIS 136 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 3nodA1 ALA 137 H 0.12 0.60 -0.23 -0.55 8.40 8.34 3nodA1 ALA 137 HA 0.27 -0.03 0.47 -0.75 4.34 4.29 3nodA1 ALA 137 HB3 -0.16 0.06 0.14 -0.04 1.41 1.41 3nodA1 ILE 138 H 0.03 0.68 0.02 -0.55 8.25 8.43 3nodA1 ILE 138 HA 0.04 -0.04 0.31 -0.75 4.18 3.74 3nodA1 ILE 138 HB 0.04 0.05 -0.00 -0.04 1.89 1.94 3nodA1 ILE 138 HG12 0.00 0.35 0.15 -0.04 1.49 1.96 3nodA1 ILE 138 HG13 -0.01 -0.08 -0.06 -0.04 1.21 1.02 3nodA1 ILE 138 HG23 0.01 -0.03 -0.00 -0.04 0.93 0.87 3nodA1 ILE 138 HD13 -0.04 -0.06 -0.03 -0.04 0.88 0.71 3nodA1 GLU 139 H 0.12 0.80 -0.11 -0.55 8.60 8.87 3nodA1 GLU 139 HA 0.10 -0.03 0.37 -0.75 4.29 3.97 3nodA1 GLU 139 HB2 0.19 0.13 0.21 -0.04 2.09 2.58 3nodA1 GLU 139 HB3 0.15 -0.03 -0.02 -0.04 1.99 2.04 3nodA1 GLU 139 HG2 0.09 -0.05 0.02 -0.04 2.34 2.36 3nodA1 GLU 139 HG3 0.09 0.05 0.04 -0.04 2.34 2.48 3nodA1 PHE 140 H 0.31 0.72 -0.06 -0.55 8.34 8.75 3nodA1 PHE 140 HA 0.15 0.02 0.42 -0.75 4.62 4.46 3nodA1 PHE 140 HB2 0.16 -0.12 0.20 -0.04 3.15 3.34 3nodA1 PHE 140 HB3 0.17 0.21 0.27 -0.04 3.06 3.67 3nodA1 PHE 140 HD2 0.20 0.05 -0.02 -0.04 7.28 7.47 3nodA1 PHE 140 HE2 0.22 -0.01 -0.07 -0.04 7.38 7.49 3nodA1 PHE 140 HZ 0.29 0.10 -0.05 -0.04 7.32 7.61 3nodA1 ILE 141 H 0.17 0.74 0.01 -0.55 8.25 8.62 3nodA1 ILE 141 HA -0.23 -0.07 0.42 -0.75 4.18 3.54 3nodA1 ILE 141 HB 0.09 0.15 0.11 -0.04 1.89 2.19 3nodA1 ILE 141 HG12 0.15 -0.11 0.01 -0.04 1.49 1.50 3nodA1 ILE 141 HG13 0.24 0.22 0.08 -0.04 1.21 1.70 3nodA1 ILE 141 HG23 0.16 -0.04 -0.08 -0.04 0.93 0.93 3nodA1 ILE 141 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 3nodA1 ASN 142 H 0.06 0.62 -0.31 -0.55 8.53 8.35 3nodA1 ASN 142 HA 0.10 -0.07 0.43 -0.75 4.76 4.47 3nodA1 ASN 142 HB2 0.09 0.22 0.20 -0.04 2.88 3.34 3nodA1 ASN 142 HB3 0.10 -0.04 -0.02 -0.04 2.79 2.79 3nodA1 ASN 142 HD21 0.09 -0.14 -0.07 -0.04 7.03 6.87 3nodA1 ASN 142 HD22 0.11 0.86 -0.00 -0.04 7.74 8.66 3nodA1 GLN 143 H -0.03 0.52 -0.08 -0.55 8.47 8.33 3nodA1 GLN 143 HA 0.03 0.03 0.41 -0.75 4.36 4.07 3nodA1 GLN 143 HB2 0.08 0.05 0.17 -0.04 2.15 2.41 3nodA1 GLN 143 HB3 -0.05 0.08 0.28 -0.04 2.02 2.29 3nodA1 GLN 143 HG2 0.35 -0.03 -0.08 -0.04 2.40 2.59 3nodA1 GLN 143 HG3 0.13 -0.01 0.04 -0.04 2.39 2.52 3nodA1 GLN 143 HE21 0.13 0.27 0.20 -0.04 6.97 7.52 3nodA1 GLN 143 HE22 0.11 -0.04 0.03 -0.04 7.69 7.74 3nodA1 TYR 144 H -0.38 0.59 0.03 -0.55 8.29 7.98 3nodA1 TYR 144 HA -1.47 0.03 0.32 -0.75 4.56 2.69 3nodA1 TYR 144 HB2 -1.00 0.03 0.10 -0.04 3.06 2.15 3nodA1 TYR 144 HB3 -0.60 0.08 0.18 -0.04 2.98 2.60 3nodA1 TYR 144 HD2 -0.93 0.06 -0.13 -0.04 7.15 6.11 3nodA1 TYR 144 HE2 -0.45 0.03 -0.30 -0.04 6.85 6.08 3nodA1 TYR 145 H -0.06 0.62 -0.06 -0.55 8.29 8.23 3nodA1 TYR 145 HA -0.14 -0.03 0.49 -0.75 4.56 4.14 3nodA1 TYR 145 HB2 -0.93 0.21 0.12 -0.04 3.06 2.42 3nodA1 TYR 145 HB3 -0.56 -0.12 0.00 -0.04 2.98 2.27 3nodA1 TYR 145 HD2 -0.14 0.11 0.07 -0.04 7.15 7.15 3nodA1 TYR 145 HE2 -0.08 -0.04 -0.03 -0.04 6.85 6.66 3nodA1 GLY 146 H -0.09 0.46 -0.45 -0.55 8.43 7.80 3nodA1 GLY 146 HA2 0.03 -0.07 0.47 -0.51 4.01 3.93 3nodA1 GLY 146 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 3nodA1 SER 147 H -0.16 0.23 -0.59 -0.55 8.46 7.40 3nodA1 SER 147 HA 0.01 0.06 0.43 -0.75 4.49 4.24 3nodA1 SER 147 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 3nodA1 SER 147 HB3 -0.36 0.26 0.29 -0.04 3.93 4.08 3nodA1 PHE 148 H 0.00 0.08 0.04 -0.55 8.34 7.91 3nodA1 PHE 148 HA -0.05 -0.05 0.28 -0.75 4.62 4.05 3nodA1 PHE 148 HB2 -0.17 -0.05 0.11 -0.04 3.15 3.00 3nodA1 PHE 148 HB3 -0.05 0.04 -0.14 -0.04 3.06 2.86 3nodA1 PHE 148 HD2 -0.07 0.33 0.01 -0.04 7.28 7.52 3nodA1 PHE 148 HE2 -0.02 -0.02 0.03 -0.04 7.38 7.33 3nodA1 PHE 148 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25 3nodA1 LYS 149 H -0.43 0.02 0.14 -0.55 8.42 7.59 3nodA1 LYS 149 HA 0.01 0.08 0.51 -0.75 4.32 4.16 3nodA1 LYS 149 HB2 -0.12 0.03 0.14 -0.04 1.87 1.88 3nodA1 LYS 149 HB3 -0.08 -0.03 0.11 -0.04 1.79 1.74 3nodA1 LYS 149 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.35 3nodA1 LYS 149 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 3nodA1 LYS 149 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3nodA1 LYS 149 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3nodA1 LYS 149 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 3nodA1 LYS 149 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 3nodA1 GLU 150 H 0.07 0.09 0.14 -0.55 8.60 8.34 3nodA1 GLU 150 HA 0.07 -0.06 0.42 -0.75 4.29 3.97 3nodA1 GLU 150 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 3nodA1 GLU 150 HB3 0.06 -0.04 0.08 -0.04 1.99 2.05 3nodA1 GLU 150 HG2 0.17 0.18 -0.79 -0.04 2.34 1.86 3nodA1 GLU 150 HG3 0.13 -0.03 0.05 -0.04 2.34 2.45 3nodA1 ALA 151 H 0.09 0.05 0.05 -0.55 8.40 8.03 3nodA1 ALA 151 HA 0.12 0.15 0.37 -0.75 4.34 4.23 3nodA1 ALA 151 HB3 0.12 0.03 0.04 -0.04 1.41 1.55 3nodA1 LYS 152 H 0.17 0.24 0.07 -0.55 8.42 8.35 3nodA1 LYS 152 HA 0.05 0.17 0.73 -0.75 4.32 4.52 3nodA1 LYS 152 HB2 0.22 -0.02 0.22 -0.04 1.87 2.25 3nodA1 LYS 152 HB3 0.06 -0.08 0.17 -0.04 1.79 1.90 3nodA1 LYS 152 HG2 -0.02 0.11 -0.04 -0.04 1.46 1.46 3nodA1 LYS 152 HG3 -0.02 0.09 0.05 -0.04 1.46 1.54 3nodA1 LYS 152 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 3nodA1 LYS 152 HD3 -0.18 0.07 0.02 -0.04 1.68 1.55 3nodA1 LYS 152 HE2 -0.13 0.07 0.02 -0.04 2.99 2.91 3nodA1 LYS 152 HE3 0.19 -0.08 0.03 -0.04 2.99 3.08 3nodA1 ILE 153 H 0.06 0.46 -0.28 -0.55 8.25 7.94 3nodA1 ILE 153 HA 0.08 0.09 0.28 -0.75 4.18 3.87 3nodA1 ILE 153 HB -0.00 -0.02 0.01 -0.04 1.89 1.83 3nodA1 ILE 153 HG12 0.06 0.04 -0.01 -0.04 1.49 1.54 3nodA1 ILE 153 HG13 0.04 0.10 0.05 -0.04 1.21 1.36 3nodA1 ILE 153 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.86 3nodA1 ILE 153 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 3nodA1 GLU 154 H -0.00 0.14 -0.18 -0.55 8.60 8.01 3nodA1 GLU 154 HA -0.04 0.09 0.45 -0.75 4.29 4.04 3nodA1 GLU 154 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.05 3nodA1 GLU 154 HB3 -0.02 0.06 0.09 -0.04 1.99 2.08 3nodA1 GLU 154 HG2 0.00 -0.16 0.01 -0.04 2.34 2.15 3nodA1 GLU 154 HG3 -0.00 0.08 0.02 -0.04 2.34 2.40 3nodA1 GLU 155 H -0.02 0.16 -0.10 -0.55 8.60 8.09 3nodA1 GLU 155 HA -0.04 0.03 0.41 -0.75 4.29 3.94 3nodA1 GLU 155 HB2 0.09 0.14 0.10 -0.04 2.09 2.39 3nodA1 GLU 155 HB3 0.09 -0.01 0.04 -0.04 1.99 2.08 3nodA1 GLU 155 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 3nodA1 GLU 155 HG3 0.02 -0.08 0.07 -0.04 2.34 2.31 3nodA1 HIS 156 H -0.18 0.58 -0.21 -0.55 8.41 8.06 3nodA1 HIS 156 HA -1.68 0.03 0.39 -0.75 4.63 2.62 3nodA1 HIS 156 HB2 -0.34 -0.01 -0.08 -0.04 3.26 2.79 3nodA1 HIS 156 HB3 -0.23 0.18 0.20 -0.04 3.20 3.30 3nodA1 HIS 156 HD2 -0.25 -0.10 -0.15 -0.04 6.97 6.42 3nodA1 HIS 156 HE1 0.02 0.06 -0.05 -0.04 7.75 7.74 3nodA1 LEU 157 H -0.15 0.69 0.01 -0.55 8.37 8.37 3nodA1 LEU 157 HA -0.18 0.01 0.35 -0.75 4.35 3.78 3nodA1 LEU 157 HB2 -0.10 0.12 0.25 -0.04 1.64 1.87 3nodA1 LEU 157 HB3 -0.10 -0.04 0.04 -0.04 1.64 1.50 3nodA1 LEU 157 HG -0.14 -0.03 0.04 -0.04 1.64 1.48 3nodA1 LEU 157 HD13 -0.30 0.09 0.06 -0.04 0.93 0.74 3nodA1 LEU 157 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 3nodA1 ALA 158 H -0.09 0.70 -0.08 -0.55 8.40 8.38 3nodA1 ALA 158 HA -0.05 -0.02 0.35 -0.75 4.34 3.87 3nodA1 ALA 158 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 3nodA1 ARG 159 H -0.12 1.00 -0.07 -0.55 8.46 8.71 3nodA1 ARG 159 HA 0.00 -0.05 0.41 -0.75 4.34 3.95 3nodA1 ARG 159 HB2 0.04 -0.02 0.14 -0.04 1.90 2.02 3nodA1 ARG 159 HB3 -0.12 0.14 0.19 -0.04 1.80 1.96 3nodA1 ARG 159 HG2 0.23 -0.03 0.01 -0.04 1.67 1.83 3nodA1 ARG 159 HG3 0.09 0.01 -0.15 -0.04 1.67 1.58 3nodA1 ARG 159 HD2 0.06 -0.03 0.07 -0.04 3.22 3.28 3nodA1 ARG 159 HD3 0.08 -0.03 0.03 -0.04 3.22 3.26 3nodA1 LEU 160 H -0.06 0.75 -0.06 -0.55 8.37 8.45 3nodA1 LEU 160 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 3nodA1 LEU 160 HB2 -0.07 0.15 0.27 -0.04 1.64 1.96 3nodA1 LEU 160 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 3nodA1 LEU 160 HG 0.10 0.17 0.00 -0.04 1.64 1.87 3nodA1 LEU 160 HD13 -0.20 -0.04 -0.10 -0.04 0.93 0.55 3nodA1 LEU 160 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.90 3nodA1 GLU 161 H -0.05 0.77 -0.02 -0.55 8.60 8.76 3nodA1 GLU 161 HA -0.04 -0.04 0.31 -0.75 4.29 3.76 3nodA1 GLU 161 HB2 -0.05 0.20 0.15 -0.04 2.09 2.35 3nodA1 GLU 161 HB3 -0.03 0.07 0.14 -0.04 1.99 2.12 3nodA1 GLU 161 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 3nodA1 GLU 161 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 3nodA1 ALA 162 H -0.02 0.90 0.03 -0.55 8.40 8.76 3nodA1 ALA 162 HA -0.01 -0.05 0.40 -0.75 4.34 3.93 3nodA1 ALA 162 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3nodA1 VAL 163 H -0.02 0.87 -0.10 -0.55 8.24 8.44 3nodA1 VAL 163 HA -0.02 -0.01 0.57 -0.75 4.13 3.91 3nodA1 VAL 163 HB -0.11 0.12 0.18 -0.04 2.12 2.27 3nodA1 VAL 163 HG13 -0.63 -0.02 -0.13 -0.04 0.97 0.15 3nodA1 VAL 163 HG23 0.06 0.04 0.04 -0.04 0.95 1.04 3nodA1 THR 164 H -0.07 0.83 0.09 -0.55 8.28 8.59 3nodA1 THR 164 HA -0.08 -0.01 0.33 -0.75 4.39 3.87 3nodA1 THR 164 HB -0.04 0.10 0.18 -0.04 4.32 4.52 3nodA1 THR 164 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 3nodA1 LYS 165 H -0.03 0.69 -0.14 -0.55 8.42 8.38 3nodA1 LYS 165 HA -0.01 -0.03 0.34 -0.75 4.32 3.87 3nodA1 LYS 165 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 3nodA1 LYS 165 HB3 -0.01 0.12 0.19 -0.04 1.79 2.06 3nodA1 LYS 165 HG2 0.00 0.00 -0.15 -0.04 1.46 1.28 3nodA1 LYS 165 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 3nodA1 LYS 165 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 3nodA1 LYS 165 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 3nodA1 LYS 165 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3nodA1 LYS 165 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.98 3nodA1 GLU 166 H -0.00 0.63 0.00 -0.55 8.60 8.68 3nodA1 GLU 166 HA 0.03 -0.08 0.35 -0.75 4.29 3.83 3nodA1 GLU 166 HB2 0.04 0.03 0.23 -0.04 2.09 2.35 3nodA1 GLU 166 HB3 0.05 0.10 0.26 -0.04 1.99 2.36 3nodA1 GLU 166 HG2 0.12 0.13 -0.01 -0.04 2.34 2.54 3nodA1 GLU 166 HG3 0.06 -0.06 0.11 -0.04 2.34 2.41 3nodA1 ILE 167 H -0.03 0.73 -0.36 -0.55 8.25 8.04 3nodA1 ILE 167 HA 0.04 0.23 0.35 -0.75 4.18 4.05 3nodA1 ILE 167 HB -0.06 0.14 0.21 -0.04 1.89 2.14 3nodA1 ILE 167 HG12 -0.11 -0.03 -0.13 -0.04 1.49 1.18 3nodA1 ILE 167 HG13 -0.19 0.33 -0.07 -0.04 1.21 1.23 3nodA1 ILE 167 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 3nodA1 ILE 167 HD13 -0.31 -0.06 -0.14 -0.04 0.88 0.33 3nodA1 GLU 168 H -0.02 0.61 0.16 -0.55 8.60 8.80 3nodA1 GLU 168 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 3nodA1 GLU 168 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 3nodA1 GLU 168 HB3 -0.01 -0.08 0.13 -0.04 1.99 1.98 3nodA1 GLU 168 HG2 -0.02 0.31 0.23 -0.04 2.34 2.82 3nodA1 GLU 168 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 3nodA1 THR 169 H 0.01 0.42 -0.42 -0.55 8.28 7.73 3nodA1 THR 169 HA 0.01 0.04 0.43 -0.75 4.39 4.11 3nodA1 THR 169 HB 0.02 0.03 0.01 -0.04 4.32 4.34 3nodA1 THR 169 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.13 3nodA1 THR 170 H 0.03 0.62 0.11 -0.55 8.28 8.49 3nodA1 THR 170 HA 0.02 0.11 0.93 -0.75 4.39 4.70 3nodA1 THR 170 HB 0.04 0.03 -0.15 -0.04 4.32 4.20 3nodA1 THR 170 HG23 0.03 -0.05 0.02 -0.04 1.22 1.18 3nodA1 GLY 171 H 0.03 0.56 0.12 -0.55 8.43 8.59 3nodA1 GLY 171 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 3nodA1 GLY 171 HA3 0.02 0.04 0.89 -0.51 4.01 4.44 3nodA1 THR 172 H 0.04 0.12 -0.13 -0.55 8.28 7.75 3nodA1 THR 172 HA 0.11 0.11 0.47 -0.75 4.39 4.31 3nodA1 THR 172 HB 0.01 0.04 0.14 -0.04 4.32 4.46 3nodA1 THR 172 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 3nodA1 TYR 173 H 0.03 0.25 0.18 -0.55 8.29 8.21 3nodA1 TYR 173 HA 0.01 0.10 0.40 -0.75 4.56 4.32 3nodA1 TYR 173 HB2 0.02 -0.05 0.10 -0.04 3.06 3.09 3nodA1 TYR 173 HB3 0.01 0.17 -0.29 -0.04 2.98 2.83 3nodA1 TYR 173 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 3nodA1 TYR 173 HE2 0.07 0.08 -0.03 -0.04 6.85 6.93 3nodA1 GLN 174 H 0.12 0.18 0.12 -0.55 8.47 8.34 3nodA1 GLN 174 HA -0.13 0.17 0.94 -0.75 4.36 4.59 3nodA1 GLN 174 HB2 0.03 -0.02 0.04 -0.04 2.15 2.17 3nodA1 GLN 174 HB3 0.00 0.04 -0.05 -0.04 2.02 1.97 3nodA1 GLN 174 HG2 0.01 -0.02 -0.19 -0.04 2.40 2.15 3nodA1 GLN 174 HG3 0.01 0.00 -0.05 -0.04 2.39 2.31 3nodA1 GLN 174 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 3nodA1 GLN 174 HE22 -0.02 -0.01 -0.14 -0.04 7.69 7.49 3nodA1 LEU 175 H -0.05 0.16 0.10 -0.55 8.37 8.03 3nodA1 LEU 175 HA 0.07 0.12 0.63 -0.75 4.35 4.42 3nodA1 LEU 175 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 3nodA1 LEU 175 HB3 0.07 0.00 -0.10 -0.04 1.64 1.57 3nodA1 LEU 175 HG -0.24 0.02 -0.17 -0.04 1.64 1.21 3nodA1 LEU 175 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 3nodA1 LEU 175 HD23 0.06 0.00 -0.14 -0.04 0.89 0.78 3nodA1 THR 176 H 0.03 0.14 0.15 -0.55 8.28 8.06 3nodA1 THR 176 HA 0.03 0.13 0.43 -0.75 4.39 4.22 3nodA1 THR 176 HB 0.02 0.02 0.11 -0.04 4.32 4.42 3nodA1 THR 176 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 3nodA1 LEU 177 H 0.03 0.19 0.18 -0.55 8.37 8.23 3nodA1 LEU 177 HA 0.03 0.11 0.37 -0.75 4.35 4.10 3nodA1 LEU 177 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 3nodA1 LEU 177 HB3 0.04 -0.04 0.16 -0.04 1.64 1.75 3nodA1 LEU 177 HG 0.04 -0.05 -0.10 -0.04 1.64 1.48 3nodA1 LEU 177 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 3nodA1 LEU 177 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3nodA1 ASP 178 H 0.07 0.10 -0.16 -0.55 8.40 7.86 3nodA1 ASP 178 HA 0.13 0.09 0.32 -0.75 4.63 4.41 3nodA1 ASP 178 HB2 0.10 -0.01 0.09 -0.04 2.71 2.84 3nodA1 ASP 178 HB3 0.21 0.01 -0.04 -0.04 2.70 2.83 3nodA1 GLU 179 H 0.10 0.27 -0.55 -0.55 8.60 7.88 3nodA1 GLU 179 HA 0.53 0.08 0.46 -0.75 4.29 4.60 3nodA1 GLU 179 HB2 0.07 0.22 0.11 -0.04 2.09 2.45 3nodA1 GLU 179 HB3 0.30 0.02 -0.04 -0.04 1.99 2.22 3nodA1 GLU 179 HG2 -1.09 0.06 0.02 -0.04 2.34 1.29 3nodA1 GLU 179 HG3 -0.54 -0.08 0.01 -0.04 2.34 1.69 3nodA1 LEU 180 H 0.12 0.41 -0.09 -0.55 8.37 8.26 3nodA1 LEU 180 HA 0.06 0.03 0.33 -0.75 4.35 4.01 3nodA1 LEU 180 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 3nodA1 LEU 180 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 3nodA1 LEU 180 HG -0.12 -0.02 -0.03 -0.04 1.64 1.43 3nodA1 LEU 180 HD13 -0.19 0.00 -0.06 -0.04 0.93 0.64 3nodA1 LEU 180 HD23 -0.26 0.00 -0.04 -0.04 0.89 0.55 3nodA1 ILE 181 H 0.12 0.47 -0.12 -0.55 8.25 8.17 3nodA1 ILE 181 HA 0.06 0.02 0.33 -0.75 4.18 3.83 3nodA1 ILE 181 HB 0.15 0.09 0.13 -0.04 1.89 2.22 3nodA1 ILE 181 HG12 0.03 0.00 0.04 -0.04 1.49 1.52 3nodA1 ILE 181 HG13 0.06 0.03 -0.02 -0.04 1.21 1.24 3nodA1 ILE 181 HG23 0.09 0.02 -0.11 -0.04 0.93 0.89 3nodA1 ILE 181 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.87 3nodA1 PHE 182 H 0.37 0.43 -0.24 -0.55 8.34 8.36 3nodA1 PHE 182 HA 0.14 0.01 0.30 -0.75 4.62 4.31 3nodA1 PHE 182 HB2 0.07 0.01 0.15 -0.04 3.15 3.33 3nodA1 PHE 182 HB3 0.35 0.13 0.17 -0.04 3.06 3.67 3nodA1 PHE 182 HD2 0.15 -0.00 -0.09 -0.04 7.28 7.29 3nodA1 PHE 182 HE2 0.00 0.00 -0.05 -0.04 7.38 7.29 3nodA1 PHE 182 HZ -0.04 0.08 -0.14 -0.04 7.32 7.18 3nodA1 ALA 183 H 0.37 0.48 -0.24 -0.55 8.40 8.46 3nodA1 ALA 183 HA 0.28 -0.01 0.40 -0.75 4.34 4.25 3nodA1 ALA 183 HB3 0.07 0.00 0.07 -0.04 1.41 1.50 3nodA1 THR 184 H 0.04 0.67 0.02 -0.55 8.28 8.46 3nodA1 THR 184 HA 0.01 -0.01 0.27 -0.75 4.39 3.91 3nodA1 THR 184 HB 0.09 -0.02 -0.10 -0.04 4.32 4.25 3nodA1 THR 184 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.08 3nodA1 LYS 185 H 0.10 0.55 -0.21 -0.55 8.42 8.31 3nodA1 LYS 185 HA 0.35 0.05 0.39 -0.75 4.32 4.35 3nodA1 LYS 185 HB2 0.10 0.06 0.07 -0.04 1.87 2.05 3nodA1 LYS 185 HB3 0.38 -0.04 -0.08 -0.04 1.79 2.01 3nodA1 LYS 185 HG2 0.15 0.17 0.03 -0.04 1.46 1.77 3nodA1 LYS 185 HG3 0.11 -0.00 -0.01 -0.04 1.46 1.52 3nodA1 LYS 185 HD2 0.06 -0.08 -0.15 -0.04 1.69 1.49 3nodA1 LYS 185 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.51 3nodA1 LYS 185 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 3nodA1 LYS 185 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 3nodA1 MET 186 H -0.09 0.56 -0.14 -0.55 8.47 8.25 3nodA1 MET 186 HA -0.19 0.02 0.46 -0.75 4.52 4.05 3nodA1 MET 186 HB2 -0.13 0.09 0.19 -0.04 2.15 2.26 3nodA1 MET 186 HB3 -0.13 -0.00 -0.00 -0.04 2.03 1.85 3nodA1 MET 186 HG2 -0.97 0.17 0.09 -0.04 2.63 1.89 3nodA1 MET 186 HG3 -0.64 -0.06 0.01 -0.04 2.56 1.82 3nodA1 MET 186 HE3 -0.13 0.00 -0.03 -0.04 2.10 1.91 3nodA1 ALA 187 H -0.09 0.71 -0.09 -0.55 8.40 8.39 3nodA1 ALA 187 HA -0.22 0.20 -0.03 -0.75 4.34 3.53 3nodA1 ALA 187 HB3 -0.80 -0.02 -0.16 -0.04 1.41 0.39 3nodA1 TRP 188 H 0.26 0.56 -0.34 -0.55 7.97 7.90 3nodA1 TRP 188 HA 0.06 -0.02 0.46 -0.75 4.62 4.36 3nodA1 TRP 188 HB2 0.03 0.01 0.02 -0.04 3.23 3.25 3nodA1 TRP 188 HB3 0.05 0.17 0.13 -0.04 3.23 3.53 3nodA1 TRP 188 HD1 -0.15 0.00 0.02 -0.04 7.22 7.05 3nodA1 TRP 188 HE1 -0.15 -0.17 -0.21 -0.04 10.20 9.62 3nodA1 TRP 188 HE3 -0.01 0.11 -0.09 -0.04 7.59 7.56 3nodA1 TRP 188 HZ2 -0.25 -0.11 -0.31 -0.04 7.44 6.73 3nodA1 TRP 188 HZ3 -0.10 0.18 -0.36 -0.04 7.13 6.80 3nodA1 TRP 188 HH2 -0.25 0.02 -0.23 -0.04 7.19 6.69 3nodA1 ARG 189 H 0.05 0.63 -0.10 -0.55 8.46 8.49 3nodA1 ARG 189 HA -0.32 -0.07 0.35 -0.75 4.34 3.55 3nodA1 ARG 189 HB2 -0.26 0.17 0.20 -0.04 1.90 1.97 3nodA1 ARG 189 HB3 -0.27 0.13 0.19 -0.04 1.80 1.81 3nodA1 ARG 189 HG2 -0.48 -0.00 0.01 -0.04 1.67 1.16 3nodA1 ARG 189 HG3 -0.88 -0.05 0.08 -0.04 1.67 0.78 3nodA1 ARG 189 HD2 -2.04 -0.04 -0.06 -0.04 3.22 1.04 3nodA1 ARG 189 HD3 -0.70 0.00 -0.02 -0.04 3.22 2.45 3nodA1 ASN 190 H -0.07 0.27 -0.77 -0.55 8.53 7.41 3nodA1 ASN 190 HA -0.06 0.09 0.69 -0.75 4.76 4.73 3nodA1 ASN 190 HB2 -0.02 0.13 0.05 -0.04 2.88 3.00 3nodA1 ASN 190 HB3 0.16 -0.20 0.15 -0.04 2.79 2.86 3nodA1 ASN 190 HD21 0.01 -0.06 -0.29 -0.04 7.03 6.66 3nodA1 ASN 190 HD22 0.07 0.43 -0.27 -0.04 7.74 7.93 3nodA1 ALA 191 H -0.03 0.67 -0.24 -0.55 8.40 8.25 3nodA1 ALA 191 HA -0.40 0.09 0.73 -0.75 4.34 4.00 3nodA1 ALA 191 HB3 -0.03 -0.02 0.17 -0.04 1.41 1.49 3nodA1 PRO 192 HA -0.02 0.42 0.27 -0.51 4.44 4.60 3nodA1 PRO 192 HB2 -0.03 -0.16 -0.20 -0.04 2.28 1.85 3nodA1 PRO 192 HB3 -0.06 0.05 -0.17 -0.04 2.02 1.80 3nodA1 PRO 192 HG2 -0.07 -0.04 -0.06 -0.04 2.03 1.83 3nodA1 PRO 192 HG3 0.09 0.02 -0.06 -0.04 2.03 2.04 3nodA1 PRO 192 HD2 -0.25 0.03 0.27 -0.04 3.68 3.69 3nodA1 PRO 192 HD3 0.10 0.48 0.34 -0.04 3.65 4.54 3nodA1 ARG 193 H -0.12 0.13 -0.45 -0.55 8.46 7.47 3nodA1 ARG 193 HA 0.06 0.15 0.86 -0.75 4.34 4.65 3nodA1 ARG 193 HB2 -0.33 0.04 -0.00 -0.04 1.90 1.56 3nodA1 ARG 193 HB3 -0.15 -0.03 0.12 -0.04 1.80 1.70 3nodA1 ARG 193 HG2 -0.42 -0.04 -0.08 -0.04 1.67 1.09 3nodA1 ARG 193 HG3 -0.30 -0.03 -0.16 -0.04 1.67 1.14 3nodA1 ARG 193 HD2 -0.62 0.05 -0.02 -0.04 3.22 2.59 3nodA1 ARG 193 HD3 -2.43 -0.03 -0.00 -0.04 3.22 0.71 3nodA1 CYS 194 H 0.00 0.53 -0.15 -0.55 8.50 8.34 3nodA1 CYS 194 HA 0.05 0.10 0.93 -0.75 4.58 4.91 3nodA1 CYS 194 HB2 0.07 0.01 -0.05 -0.04 2.97 2.96 3nodA1 CYS 194 HB3 0.15 0.27 0.11 -0.04 2.97 3.45 3nodA1 ILE 195 H -0.03 0.14 0.14 -0.55 8.25 7.94 3nodA1 ILE 195 HA -0.40 0.24 0.58 -0.75 4.18 3.85 3nodA1 ILE 195 HB -0.05 -0.06 -0.03 -0.04 1.89 1.71 3nodA1 ILE 195 HG12 -0.27 0.06 -0.09 -0.04 1.49 1.14 3nodA1 ILE 195 HG13 -0.10 -0.03 0.04 -0.04 1.21 1.08 3nodA1 ILE 195 HG23 -0.18 0.01 0.00 -0.04 0.93 0.72 3nodA1 ILE 195 HD13 -0.14 0.01 0.02 -0.04 0.88 0.73 3nodA1 GLY 196 H 0.06 0.07 -0.07 -0.55 8.43 7.95 3nodA1 GLY 196 HA2 0.04 0.11 0.42 -0.51 4.01 4.07 3nodA1 GLY 196 HA3 0.05 0.05 0.31 -0.51 4.01 3.91 3nodA1 ARG 197 H 0.00 0.25 -0.69 -0.55 8.46 7.46 3nodA1 ARG 197 HA -0.98 0.02 0.07 -0.75 4.34 2.69 3nodA1 ARG 197 HB2 -0.25 0.06 -0.03 -0.04 1.90 1.64 3nodA1 ARG 197 HB3 -0.53 0.03 0.07 -0.04 1.80 1.34 3nodA1 ARG 197 HG2 -0.29 -0.10 -0.11 -0.04 1.67 1.13 3nodA1 ARG 197 HG3 0.04 0.02 -0.12 -0.04 1.67 1.56 3nodA1 ARG 197 HD2 -0.08 0.25 0.02 -0.04 3.22 3.37 3nodA1 ARG 197 HD3 0.05 0.22 0.12 -0.04 3.22 3.56 3nodA1 ILE 198 H -0.23 0.19 -0.56 -0.55 8.25 7.10 3nodA1 ILE 198 HA -0.21 0.14 0.56 -0.75 4.18 3.91 3nodA1 ILE 198 HB -0.01 0.04 -0.00 -0.04 1.89 1.87 3nodA1 ILE 198 HG12 0.08 -0.02 0.09 -0.04 1.49 1.60 3nodA1 ILE 198 HG13 0.20 0.02 0.09 -0.04 1.21 1.47 3nodA1 ILE 198 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.76 3nodA1 ILE 198 HD13 0.08 0.04 0.00 -0.04 0.88 0.96 3nodA1 GLN 199 H -0.30 0.53 -0.08 -0.55 8.47 8.08 3nodA1 GLN 199 HA -0.12 0.12 0.66 -0.75 4.36 4.27 3nodA1 GLN 199 HB2 0.03 0.16 0.07 -0.04 2.15 2.36 3nodA1 GLN 199 HB3 0.14 0.04 0.12 -0.04 2.02 2.29 3nodA1 GLN 199 HG2 0.11 -0.07 -0.08 -0.04 2.40 2.32 3nodA1 GLN 199 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 3nodA1 GLN 199 HE21 0.31 0.00 0.00 -0.04 6.97 7.24 3nodA1 GLN 199 HE22 0.34 -0.04 -0.03 -0.04 7.69 7.92 3nodA1 TRP 200 H -0.49 0.35 -0.57 -0.55 7.97 6.71 3nodA1 TRP 200 HA -1.83 0.02 0.18 -0.75 4.62 2.24 3nodA1 TRP 200 HB2 -0.53 0.07 0.05 -0.04 3.23 2.77 3nodA1 TRP 200 HB3 -0.93 0.17 0.10 -0.04 3.23 2.54 3nodA1 TRP 200 HD1 -0.23 0.17 0.06 -0.04 7.22 7.18 3nodA1 TRP 200 HE1 -0.03 -0.01 -0.00 -0.04 10.20 10.11 3nodA1 TRP 200 HE3 -0.16 0.03 -0.28 -0.04 7.59 7.13 3nodA1 TRP 200 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 3nodA1 TRP 200 HZ3 -0.17 -0.03 -0.13 -0.04 7.13 6.76 3nodA1 TRP 200 HH2 -0.08 -0.02 -0.05 -0.04 7.19 7.00 3nodA1 SER 201 H -1.42 0.11 -0.41 -0.55 8.46 6.20 3nodA1 SER 201 HA -0.87 0.10 0.45 -0.75 4.49 3.42 3nodA1 SER 201 HB2 -0.78 -0.03 0.08 -0.04 3.95 3.18 3nodA1 SER 201 HB3 -2.02 0.00 0.02 -0.04 3.93 1.88 3nodA1 ASN 202 H -0.20 0.55 -0.34 -0.55 8.53 7.99 3nodA1 ASN 202 HA -0.04 0.11 0.83 -0.75 4.76 4.90 3nodA1 ASN 202 HB2 0.09 0.04 0.24 -0.04 2.88 3.21 3nodA1 ASN 202 HB3 0.08 -0.02 0.13 -0.04 2.79 2.94 3nodA1 ASN 202 HD21 -0.06 -0.04 -0.07 -0.04 7.03 6.81 3nodA1 ASN 202 HD22 -0.04 0.07 -0.05 -0.04 7.74 7.68 3nodA1 LEU 203 H 0.02 0.30 -0.15 -0.55 8.37 7.99 3nodA1 LEU 203 HA 0.07 0.26 0.88 -0.75 4.35 4.80 3nodA1 LEU 203 HB2 0.33 0.07 -0.24 -0.04 1.64 1.76 3nodA1 LEU 203 HB3 0.14 0.00 -0.10 -0.04 1.64 1.64 3nodA1 LEU 203 HG -0.04 -0.05 -0.53 -0.04 1.64 0.98 3nodA1 LEU 203 HD13 -0.19 -0.01 -0.31 -0.04 0.93 0.39 3nodA1 LEU 203 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.65 3nodA1 GLN 204 H -0.06 0.50 0.19 -0.55 8.47 8.56 3nodA1 GLN 204 HA -0.13 0.09 0.89 -0.75 4.36 4.46 3nodA1 GLN 204 HB2 -0.04 0.05 0.01 -0.04 2.15 2.13 3nodA1 GLN 204 HB3 -0.32 0.04 0.16 -0.04 2.02 1.86 3nodA1 GLN 204 HG2 -0.96 0.02 -0.09 -0.04 2.40 1.33 3nodA1 GLN 204 HG3 -1.06 -0.04 -0.28 -0.04 2.39 0.96 3nodA1 GLN 204 HE21 0.02 -0.05 0.04 -0.04 6.97 6.95 3nodA1 GLN 204 HE22 0.01 0.05 -0.07 -0.04 7.69 7.64 3nodA1 VAL 205 H -0.16 0.18 0.17 -0.55 8.24 7.87 3nodA1 VAL 205 HA -0.25 0.36 1.04 -0.75 4.13 4.52 3nodA1 VAL 205 HB -0.04 -0.07 0.08 -0.04 2.12 2.05 3nodA1 VAL 205 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 3nodA1 VAL 205 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.75 3nodA1 PHE 206 H -0.17 0.85 0.44 -0.55 8.34 8.90 3nodA1 PHE 206 HA -0.11 0.13 0.94 -0.75 4.62 4.82 3nodA1 PHE 206 HB2 -0.18 -0.02 0.15 -0.04 3.15 3.06 3nodA1 PHE 206 HB3 -0.11 -0.01 -0.05 -0.04 3.06 2.85 3nodA1 PHE 206 HD2 -0.08 0.04 -0.16 -0.04 7.28 7.05 3nodA1 PHE 206 HE2 -0.10 0.03 -0.14 -0.04 7.38 7.13 3nodA1 PHE 206 HZ -0.90 0.04 -0.12 -0.04 7.32 6.30 3nodA1 ASP 207 H 0.05 0.21 0.11 -0.55 8.40 8.22 3nodA1 ASP 207 HA -0.11 0.11 0.62 -0.75 4.63 4.50 3nodA1 ASP 207 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 3nodA1 ASP 207 HB3 -0.03 0.01 0.24 -0.04 2.70 2.89 3nodA1 ALA 208 H -0.30 0.75 0.30 -0.55 8.40 8.60 3nodA1 ALA 208 HA -0.46 0.11 0.83 -0.75 4.34 4.06 3nodA1 ALA 208 HB3 -1.21 0.01 -0.13 -0.04 1.41 0.04 3nodA1 ARG 209 H -0.17 0.05 -0.17 -0.55 8.46 7.62 3nodA1 ARG 209 HA -0.15 0.13 0.25 -0.75 4.34 3.81 3nodA1 ARG 209 HB2 -0.05 -0.06 0.02 -0.04 1.90 1.77 3nodA1 ARG 209 HB3 -0.02 0.00 0.01 -0.04 1.80 1.75 3nodA1 ARG 209 HG2 0.09 0.14 -0.12 -0.04 1.67 1.73 3nodA1 ARG 209 HG3 -0.08 0.03 -0.03 -0.04 1.67 1.55 3nodA1 ARG 209 HD2 0.08 -0.03 0.01 -0.04 3.22 3.24 3nodA1 ARG 209 HD3 0.08 0.03 -0.02 -0.04 3.22 3.27 3nodA1 ASN 210 H -0.10 0.06 -0.28 -0.55 8.53 7.66 3nodA1 ASN 210 HA -0.04 0.19 0.65 -0.75 4.76 4.81 3nodA1 ASN 210 HB2 -0.00 0.00 0.10 -0.04 2.88 2.94 3nodA1 ASN 210 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 3nodA1 ASN 210 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 3nodA1 ASN 210 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 3nodA1 CYS 211 H -0.16 0.27 -0.55 -0.55 8.50 7.51 3nodA1 CYS 211 HA 0.07 -0.04 0.38 -0.75 4.58 4.25 3nodA1 CYS 211 HB2 -0.26 -0.01 0.09 -0.04 2.97 2.75 3nodA1 CYS 211 HB3 -0.14 0.20 0.09 -0.04 2.97 3.07 3nodA1 SER 212 H 0.21 -0.17 0.20 -0.55 8.46 8.16 3nodA1 SER 212 HA 0.50 0.17 0.52 -0.75 4.49 4.92 3nodA1 SER 212 HB2 0.13 -0.05 0.12 -0.04 3.95 4.11 3nodA1 SER 212 HB3 0.14 0.22 -0.08 -0.04 3.93 4.17 3nodA1 THR 213 H 0.23 -0.02 0.20 -0.55 8.28 8.14 3nodA1 THR 213 HA 0.08 0.33 0.96 -0.75 4.39 5.01 3nodA1 THR 213 HB 0.10 -0.12 0.10 -0.04 4.32 4.35 3nodA1 THR 213 HG23 0.06 0.06 -0.07 -0.04 1.22 1.22 3nodA1 ALA 214 H 0.10 0.26 0.14 -0.55 8.40 8.36 3nodA1 ALA 214 HA 0.18 0.14 0.35 -0.75 4.34 4.25 3nodA1 ALA 214 HB3 0.23 0.06 0.05 -0.04 1.41 1.71 3nodA1 GLN 215 H 0.19 0.13 -0.04 -0.55 8.47 8.21 3nodA1 GLN 215 HA -0.39 0.14 0.34 -0.75 4.36 3.69 3nodA1 GLN 215 HB2 0.11 0.04 0.10 -0.04 2.15 2.37 3nodA1 GLN 215 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 3nodA1 GLN 215 HG2 0.00 0.03 -0.03 -0.04 2.40 2.35 3nodA1 GLN 215 HG3 -0.08 -0.01 -0.05 -0.04 2.39 2.21 3nodA1 GLN 215 HE21 0.03 0.06 0.00 -0.04 6.97 7.02 3nodA1 GLN 215 HE22 -0.09 -0.02 -0.00 -0.04 7.69 7.54 3nodA1 GLU 216 H 0.12 -0.00 -0.50 -0.55 8.60 7.67 3nodA1 GLU 216 HA 0.05 0.09 0.36 -0.75 4.29 4.04 3nodA1 GLU 216 HB2 0.13 -0.11 0.10 -0.04 2.09 2.17 3nodA1 GLU 216 HB3 0.24 0.04 0.02 -0.04 1.99 2.24 3nodA1 GLU 216 HG2 0.16 0.05 0.05 -0.04 2.34 2.55 3nodA1 GLU 216 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 3nodA1 MET 217 H 0.27 0.32 -0.33 -0.55 8.47 8.18 3nodA1 MET 217 HA 0.79 0.05 0.45 -0.75 4.52 5.05 3nodA1 MET 217 HB2 0.24 0.22 0.24 -0.04 2.15 2.81 3nodA1 MET 217 HB3 0.15 -0.01 -0.06 -0.04 2.03 2.07 3nodA1 MET 217 HG2 0.63 -0.02 -0.04 -0.04 2.63 3.17 3nodA1 MET 217 HG3 0.32 0.03 -0.09 -0.04 2.56 2.78 3nodA1 MET 217 HE3 0.02 -0.06 -0.35 -0.04 2.10 1.67 3nodA1 PHE 218 H 0.24 0.65 0.00 -0.55 8.34 8.68 3nodA1 PHE 218 HA 0.04 0.00 0.28 -0.75 4.62 4.18 3nodA1 PHE 218 HB2 -0.49 0.03 0.07 -0.04 3.15 2.72 3nodA1 PHE 218 HB3 -0.40 0.22 0.15 -0.04 3.06 2.99 3nodA1 PHE 218 HD2 -0.43 -0.05 0.03 -0.04 7.28 6.79 3nodA1 PHE 218 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 3nodA1 PHE 218 HZ 0.02 0.19 -0.03 -0.04 7.32 7.46 3nodA1 GLN 219 H 0.00 0.34 -0.43 -0.55 8.47 7.83 3nodA1 GLN 219 HA -0.31 0.02 0.44 -0.75 4.36 3.75 3nodA1 GLN 219 HB2 -0.15 0.11 0.12 -0.04 2.15 2.18 3nodA1 GLN 219 HB3 -0.23 -0.03 -0.00 -0.04 2.02 1.72 3nodA1 GLN 219 HG2 -0.24 -0.03 0.00 -0.04 2.40 2.09 3nodA1 GLN 219 HG3 -0.25 0.09 0.03 -0.04 2.39 2.21 3nodA1 GLN 219 HE21 -0.06 -0.06 -0.13 -0.04 6.97 6.68 3nodA1 GLN 219 HE22 -0.12 0.02 -0.10 -0.04 7.69 7.45 3nodA1 HIS 220 H 0.14 0.48 -0.06 -0.55 8.41 8.43 3nodA1 HIS 220 HA -0.08 -0.01 0.39 -0.75 4.63 4.18 3nodA1 HIS 220 HB2 0.12 0.16 0.21 -0.04 3.26 3.71 3nodA1 HIS 220 HB3 -0.13 -0.04 -0.06 -0.04 3.20 2.93 3nodA1 HIS 220 HD2 -0.21 -0.02 -0.09 -0.04 6.97 6.60 3nodA1 HIS 220 HE1 -0.06 -0.10 -0.02 -0.04 7.75 7.53 3nodA1 ILE 221 H 0.31 0.65 -0.20 -0.55 8.25 8.45 3nodA1 ILE 221 HA 0.30 0.03 0.34 -0.75 4.18 4.10 3nodA1 ILE 221 HB 0.31 0.12 0.04 -0.04 1.89 2.31 3nodA1 ILE 221 HG12 0.27 0.01 -0.06 -0.04 1.49 1.67 3nodA1 ILE 221 HG13 0.42 0.08 -0.14 -0.04 1.21 1.53 3nodA1 ILE 221 HG23 0.19 -0.01 -0.19 -0.04 0.93 0.88 3nodA1 ILE 221 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.78 3nodA1 CYS 222 H 0.06 0.58 -0.12 -0.55 8.50 8.47 3nodA1 CYS 222 HA 0.06 -0.01 0.42 -0.75 4.58 4.30 3nodA1 CYS 222 HB2 -0.16 0.11 0.18 -0.04 2.97 3.06 3nodA1 CYS 222 HB3 -0.09 -0.06 0.04 -0.04 2.97 2.83 3nodA1 ARG 223 H -0.02 0.63 -0.14 -0.55 8.46 8.38 3nodA1 ARG 223 HA -0.02 -0.03 0.30 -0.75 4.34 3.83 3nodA1 ARG 223 HB2 -0.15 -0.04 0.09 -0.04 1.90 1.75 3nodA1 ARG 223 HB3 -0.10 0.18 0.18 -0.04 1.80 2.02 3nodA1 ARG 223 HG2 -0.54 0.03 -0.22 -0.04 1.67 0.89 3nodA1 ARG 223 HG3 -0.22 -0.05 0.00 -0.04 1.67 1.36 3nodA1 ARG 223 HD2 -0.26 -0.03 -0.02 -0.04 3.22 2.87 3nodA1 ARG 223 HD3 -0.33 -0.01 -0.03 -0.04 3.22 2.81 3nodA1 HIS 224 H 0.24 0.38 -0.53 -0.55 8.41 7.95 3nodA1 HIS 224 HA 0.46 -0.00 0.29 -0.75 4.63 4.63 3nodA1 HIS 224 HB2 0.25 0.05 0.05 -0.04 3.26 3.57 3nodA1 HIS 224 HB3 0.16 0.15 0.20 -0.04 3.20 3.66 3nodA1 HIS 224 HD2 0.15 -0.03 -0.18 -0.04 6.97 6.87 3nodA1 HIS 224 HE1 -0.04 -0.02 -0.39 -0.04 7.75 7.25 3nodA1 ILE 225 H 0.15 0.76 0.11 -0.55 8.25 8.73 3nodA1 ILE 225 HA -0.08 -0.04 0.27 -0.75 4.18 3.59 3nodA1 ILE 225 HB 0.05 0.05 0.14 -0.04 1.89 2.09 3nodA1 ILE 225 HG12 0.01 -0.08 -0.02 -0.04 1.49 1.35 3nodA1 ILE 225 HG13 0.11 0.29 0.05 -0.04 1.21 1.61 3nodA1 ILE 225 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 3nodA1 ILE 225 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 3nodA1 LEU 226 H 0.07 0.79 -0.21 -0.55 8.37 8.47 3nodA1 LEU 226 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 3nodA1 LEU 226 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 3nodA1 LEU 226 HB3 0.06 0.09 0.09 -0.04 1.64 1.83 3nodA1 LEU 226 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 3nodA1 LEU 226 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 3nodA1 LEU 226 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3nodA1 TYR 227 H 0.24 0.60 -0.07 -0.55 8.29 8.50 3nodA1 TYR 227 HA 0.08 -0.05 0.36 -0.75 4.56 4.20 3nodA1 TYR 227 HB2 0.21 -0.07 0.09 -0.04 3.06 3.26 3nodA1 TYR 227 HB3 0.35 0.11 0.16 -0.04 2.98 3.56 3nodA1 TYR 227 HD2 0.14 -0.00 -0.21 -0.04 7.15 7.04 3nodA1 TYR 227 HE2 0.06 0.02 -0.18 -0.04 6.85 6.70 3nodA1 ALA 228 H 0.16 0.82 -0.07 -0.55 8.40 8.77 3nodA1 ALA 228 HA 0.03 0.13 0.42 -0.75 4.34 4.17 3nodA1 ALA 228 HB3 -0.13 -0.03 0.00 -0.04 1.41 1.21 3nodA1 THR 229 H -0.02 0.60 -0.08 -0.55 8.28 8.24 3nodA1 THR 229 HA 0.01 -0.05 0.26 -0.75 4.39 3.86 3nodA1 THR 229 HB -0.01 0.08 0.20 -0.04 4.32 4.55 3nodA1 THR 229 HG23 0.00 -0.08 -0.01 -0.04 1.22 1.09 3nodA1 ASN 230 H -0.06 0.55 -0.20 -0.55 8.53 8.28 3nodA1 ASN 230 HA -0.08 -0.02 0.27 -0.75 4.76 4.17 3nodA1 ASN 230 HB2 -0.22 0.27 -0.13 -0.04 2.88 2.76 3nodA1 ASN 230 HB3 -0.09 0.19 -0.29 -0.04 2.79 2.56 3nodA1 ASN 230 HD21 -0.07 -0.14 0.05 -0.04 7.03 6.82 3nodA1 ASN 230 HD22 -0.09 0.35 0.07 -0.04 7.74 8.02 3nodA1 ASN 231 H -0.03 0.03 -0.38 -0.55 8.53 7.61 3nodA1 ASN 231 HA -0.02 -0.03 0.26 -0.75 4.76 4.21 3nodA1 ASN 231 HB2 -0.02 -0.07 -0.12 -0.04 2.88 2.62 3nodA1 ASN 231 HB3 -0.03 0.14 0.06 -0.04 2.79 2.91 3nodA1 ASN 231 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 3nodA1 ASN 231 HD22 -0.02 0.00 0.07 -0.04 7.74 7.75 3nodA1 GLY 232 H -0.01 0.16 -0.15 -0.55 8.43 7.88 3nodA1 GLY 232 HA2 -0.01 -0.14 0.46 -0.51 4.01 3.81 3nodA1 GLY 232 HA3 -0.03 0.39 0.82 -0.51 4.01 4.68 3nodA1 ASN 233 H -0.04 0.43 -0.33 -0.55 8.53 8.04 3nodA1 ASN 233 HA -0.08 -0.04 0.66 -0.75 4.76 4.54 3nodA1 ASN 233 HB2 -0.05 -0.01 0.14 -0.04 2.88 2.91 3nodA1 ASN 233 HB3 -0.06 0.08 0.21 -0.04 2.79 2.98 3nodA1 ASN 233 HD21 -0.05 -0.07 0.02 -0.04 7.03 6.88 3nodA1 ASN 233 HD22 -0.05 -0.00 0.06 -0.04 7.74 7.71 3nodA1 ILE 234 H -0.00 0.31 -0.09 -0.55 8.25 7.91 3nodA1 ILE 234 HA 0.04 0.33 0.25 -0.75 4.18 4.04 3nodA1 ILE 234 HB 0.18 -0.16 0.03 -0.04 1.89 1.91 3nodA1 ILE 234 HG12 0.09 0.13 0.17 -0.04 1.49 1.84 3nodA1 ILE 234 HG13 0.23 -0.01 0.09 -0.04 1.21 1.48 3nodA1 ILE 234 HG23 0.25 -0.03 -0.20 -0.04 0.93 0.90 3nodA1 ILE 234 HD13 0.10 0.01 -0.05 -0.04 0.88 0.90 3nodA1 ARG 235 H 0.04 0.63 0.26 -0.55 8.46 8.83 3nodA1 ARG 235 HA 0.24 0.06 0.91 -0.75 4.34 4.80 3nodA1 ARG 235 HB2 -0.24 0.09 0.08 -0.04 1.90 1.79 3nodA1 ARG 235 HB3 0.11 -0.05 -0.04 -0.04 1.80 1.78 3nodA1 ARG 235 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.55 3nodA1 ARG 235 HG3 -0.10 0.29 -0.18 -0.04 1.67 1.64 3nodA1 ARG 235 HD2 -0.12 -0.10 -0.03 -0.04 3.22 2.92 3nodA1 ARG 235 HD3 -0.12 -0.07 -0.01 -0.04 3.22 2.97 3nodA1 SER 236 H 0.22 0.13 0.15 -0.55 8.46 8.41 3nodA1 SER 236 HA -0.05 0.25 0.62 -0.75 4.49 4.56 3nodA1 SER 236 HB2 0.03 0.17 0.29 -0.04 3.95 4.40 3nodA1 SER 236 HB3 -0.29 -0.01 0.12 -0.04 3.93 3.71 3nodA1 ALA 237 H -0.03 0.35 0.41 -0.55 8.40 8.59 3nodA1 ALA 237 HA -0.12 0.06 0.77 -0.75 4.34 4.29 3nodA1 ALA 237 HB3 -0.06 0.01 -0.13 -0.04 1.41 1.19 3nodA1 ILE 238 H -0.28 0.82 0.42 -0.55 8.25 8.65 3nodA1 ILE 238 HA -0.12 0.29 0.96 -0.75 4.18 4.56 3nodA1 ILE 238 HB -0.08 -0.02 -0.11 -0.04 1.89 1.64 3nodA1 ILE 238 HG12 -0.06 -0.13 -0.46 -0.04 1.49 0.79 3nodA1 ILE 238 HG13 0.02 0.32 -0.38 -0.04 1.21 1.13 3nodA1 ILE 238 HG23 -0.10 -0.04 -0.08 -0.04 0.93 0.67 3nodA1 ILE 238 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.67 3nodA1 THR 239 H -0.32 0.65 0.14 -0.55 8.28 8.20 3nodA1 THR 239 HA -0.10 0.06 1.10 -0.75 4.39 4.70 3nodA1 THR 239 HB -0.06 -0.02 -0.05 -0.04 4.32 4.15 3nodA1 THR 239 HG23 -0.04 0.02 0.02 -0.04 1.22 1.17 3nodA1 VAL 240 H -0.15 0.44 0.21 -0.55 8.24 8.19 3nodA1 VAL 240 HA -0.03 0.20 0.88 -0.75 4.13 4.43 3nodA1 VAL 240 HB -0.21 -0.17 0.15 -0.04 2.12 1.85 3nodA1 VAL 240 HG13 -0.49 0.05 -0.12 -0.04 0.97 0.36 3nodA1 VAL 240 HG23 -0.19 0.01 -0.12 -0.04 0.95 0.60 3nodA1 PHE 241 H 0.30 0.50 0.26 -0.55 8.34 8.84 3nodA1 PHE 241 HA -0.20 0.08 0.37 -0.75 4.62 4.12 3nodA1 PHE 241 HB2 0.01 0.24 0.08 -0.04 3.15 3.43 3nodA1 PHE 241 HB3 -0.19 0.00 0.11 -0.04 3.06 2.94 3nodA1 PHE 241 HD2 -0.01 0.10 -0.08 -0.04 7.28 7.25 3nodA1 PHE 241 HE2 0.04 -0.06 -0.04 -0.04 7.38 7.28 3nodA1 PHE 241 HZ 0.10 -0.01 -0.06 -0.04 7.32 7.31 3nodA1 PRO 242 HA -0.08 -0.09 0.56 -0.51 4.44 4.32 3nodA1 PRO 242 HB2 -0.93 -0.03 0.12 -0.04 2.28 1.40 3nodA1 PRO 242 HB3 -0.28 0.05 0.17 -0.04 2.02 1.92 3nodA1 PRO 242 HG2 -1.18 0.03 0.01 -0.04 2.03 0.84 3nodA1 PRO 242 HG3 -0.37 0.22 0.12 -0.04 2.03 1.96 3nodA1 PRO 242 HD2 -1.04 0.00 0.16 -0.04 3.68 2.76 3nodA1 PRO 242 HD3 -0.34 0.30 0.26 -0.04 3.65 3.83 3nodA1 GLN 243 H -0.03 0.00 0.19 -0.55 8.47 8.09 3nodA1 GLN 243 HA -0.32 0.11 0.50 -0.75 4.36 3.90 3nodA1 GLN 243 HB2 -0.69 -0.03 0.14 -0.04 2.15 1.53 3nodA1 GLN 243 HB3 -0.99 -0.04 0.10 -0.04 2.02 1.05 3nodA1 GLN 243 HG2 -0.11 -0.09 0.09 -0.04 2.40 2.25 3nodA1 GLN 243 HG3 -0.17 0.11 -0.20 -0.04 2.39 2.09 3nodA1 GLN 243 HE21 -0.17 0.06 0.16 -0.04 6.97 6.98 3nodA1 GLN 243 HE22 -0.01 -0.06 0.07 -0.04 7.69 7.65 3nodA1 ARG 244 H -0.29 0.39 0.33 -0.55 8.46 8.34 3nodA1 ARG 244 HA 0.01 0.02 0.56 -0.75 4.34 4.18 3nodA1 ARG 244 HB2 -0.07 0.21 0.18 -0.04 1.90 2.18 3nodA1 ARG 244 HB3 -0.10 -0.06 0.13 -0.04 1.80 1.74 3nodA1 ARG 244 HG2 -0.03 0.01 -0.41 -0.04 1.67 1.20 3nodA1 ARG 244 HG3 0.01 -0.15 -0.11 -0.04 1.67 1.38 3nodA1 ARG 244 HD2 -0.03 0.06 -0.08 -0.04 3.22 3.12 3nodA1 ARG 244 HD3 -0.03 0.05 -0.16 -0.04 3.22 3.04 3nodA1 SER 245 H 0.04 0.01 0.03 -0.55 8.46 8.00 3nodA1 SER 245 HA -0.00 0.21 0.80 -0.75 4.49 4.73 3nodA1 SER 245 HB2 0.06 0.04 0.11 -0.04 3.95 4.12 3nodA1 SER 245 HB3 0.08 0.13 0.06 -0.04 3.93 4.16 3nodA1 ASP 246 H -0.03 -0.00 0.12 -0.55 8.40 7.94 3nodA1 ASP 246 HA -0.04 0.20 0.48 -0.75 4.63 4.52 3nodA1 ASP 246 HB2 -0.10 0.14 -0.08 -0.04 2.71 2.63 3nodA1 ASP 246 HB3 -0.10 0.04 0.03 -0.04 2.70 2.63 3nodA1 GLY 247 H -0.05 -0.24 0.03 -0.55 8.43 7.62 3nodA1 GLY 247 HA2 -0.01 0.10 0.12 -0.51 4.01 3.71 3nodA1 GLY 247 HA3 -0.03 0.21 0.54 -0.51 4.01 4.22 3nodA1 LYS 248 H -0.14 -0.15 0.05 -0.55 8.42 7.64 3nodA1 LYS 248 HA 0.01 0.31 0.79 -0.75 4.32 4.68 3nodA1 LYS 248 HB2 -0.09 0.06 -0.13 -0.04 1.87 1.67 3nodA1 LYS 248 HB3 -0.21 -0.05 -0.01 -0.04 1.79 1.48 3nodA1 LYS 248 HG2 0.03 -0.04 0.13 -0.04 1.46 1.54 3nodA1 LYS 248 HG3 0.00 0.09 0.15 -0.04 1.46 1.66 3nodA1 LYS 248 HD2 -0.03 0.05 0.01 -0.04 1.69 1.68 3nodA1 LYS 248 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 3nodA1 LYS 248 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 3nodA1 LYS 248 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 3nodA1 HIS 249 H 0.04 -0.21 -0.01 -0.55 8.41 7.68 3nodA1 HIS 249 HA 0.01 0.23 0.33 -0.75 4.63 4.44 3nodA1 HIS 249 HB2 0.06 -0.20 0.16 -0.04 3.26 3.24 3nodA1 HIS 249 HB3 0.08 0.06 0.17 -0.04 3.20 3.46 3nodA1 HIS 249 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 3nodA1 HIS 249 HE1 0.00 0.03 -0.06 -0.04 7.75 7.69 3nodA1 ASP 250 H 0.12 0.14 -0.29 -0.55 8.40 7.81 3nodA1 ASP 250 HA 0.22 0.06 0.60 -0.75 4.63 4.76 3nodA1 ASP 250 HB2 0.09 0.07 -0.17 -0.04 2.71 2.65 3nodA1 ASP 250 HB3 0.11 0.10 -0.14 -0.04 2.70 2.72 3nodA1 PHE 251 H 0.45 0.19 0.09 -0.55 8.34 8.52 3nodA1 PHE 251 HA 0.05 0.20 0.62 -0.75 4.62 4.73 3nodA1 PHE 251 HB2 0.10 0.11 0.12 -0.04 3.15 3.44 3nodA1 PHE 251 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.94 3nodA1 PHE 251 HD2 0.11 0.06 -0.02 -0.04 7.28 7.39 3nodA1 PHE 251 HE2 0.10 -0.05 -0.14 -0.04 7.38 7.25 3nodA1 PHE 251 HZ 0.06 0.07 -0.03 -0.04 7.32 7.38 3nodA1 ARG 252 H 0.07 0.55 0.21 -0.55 8.46 8.74 3nodA1 ARG 252 HA 0.09 0.23 0.73 -0.75 4.34 4.63 3nodA1 ARG 252 HB2 0.24 -0.05 -0.11 -0.04 1.90 1.94 3nodA1 ARG 252 HB3 0.08 0.04 -0.19 -0.04 1.80 1.69 3nodA1 ARG 252 HG2 0.10 -0.09 -1.00 -0.04 1.67 0.63 3nodA1 ARG 252 HG3 0.03 -0.04 -0.25 -0.04 1.67 1.37 3nodA1 ARG 252 HD2 0.06 0.44 0.05 -0.04 3.22 3.73 3nodA1 ARG 252 HD3 0.04 -0.14 -0.12 -0.04 3.22 2.96 3nodA1 LEU 253 H 0.06 0.32 0.10 -0.55 8.37 8.30 3nodA1 LEU 253 HA 0.14 0.10 0.78 -0.75 4.35 4.61 3nodA1 LEU 253 HB2 0.01 0.11 -0.01 -0.04 1.64 1.71 3nodA1 LEU 253 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.50 3nodA1 LEU 253 HG -0.13 -0.06 -0.10 -0.04 1.64 1.31 3nodA1 LEU 253 HD13 -0.14 0.04 -0.01 -0.04 0.93 0.78 3nodA1 LEU 253 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 3nodA1 TRP 254 H 0.52 0.64 0.26 -0.55 7.97 8.84 3nodA1 TRP 254 HA 0.25 0.14 0.49 -0.75 4.62 4.75 3nodA1 TRP 254 HB2 0.22 -0.00 0.09 -0.04 3.23 3.50 3nodA1 TRP 254 HB3 0.50 -0.08 0.02 -0.04 3.23 3.63 3nodA1 TRP 254 HD1 0.02 0.01 -0.44 -0.04 7.22 6.77 3nodA1 TRP 254 HE1 -0.17 0.07 -0.18 -0.04 10.20 9.88 3nodA1 TRP 254 HE3 0.16 -0.04 -0.08 -0.04 7.59 7.59 3nodA1 TRP 254 HZ2 -0.74 0.08 -0.17 -0.04 7.44 6.57 3nodA1 TRP 254 HZ3 0.36 0.00 -0.07 -0.04 7.13 7.38 3nodA1 TRP 254 HH2 0.22 0.05 -0.14 -0.04 7.19 7.28 3nodA1 ASN 255 H 0.20 0.01 -0.21 -0.55 8.53 7.98 3nodA1 ASN 255 HA -0.85 0.03 0.39 -0.75 4.76 3.58 3nodA1 ASN 255 HB2 -0.11 -0.00 -0.23 -0.04 2.88 2.50 3nodA1 ASN 255 HB3 -0.31 0.05 0.03 -0.04 2.79 2.52 3nodA1 ASN 255 HD21 0.08 0.37 0.27 -0.04 7.03 7.71 3nodA1 ASN 255 HD22 -0.10 -0.00 -0.03 -0.04 7.74 7.57 3nodA1 SER 256 H -0.41 0.09 0.14 -0.55 8.46 7.73 3nodA1 SER 256 HA -0.07 0.13 0.48 -0.75 4.49 4.27 3nodA1 SER 256 HB2 -0.11 -0.02 0.08 -0.04 3.95 3.85 3nodA1 SER 256 HB3 -0.05 0.01 0.06 -0.04 3.93 3.92 3nodA1 GLN 257 H -0.19 0.20 0.04 -0.55 8.47 7.98 3nodA1 GLN 257 HA -0.18 -0.04 0.88 -0.75 4.36 4.28 3nodA1 GLN 257 HB2 -0.14 0.03 0.05 -0.04 2.15 2.05 3nodA1 GLN 257 HB3 -0.13 -0.06 -0.11 -0.04 2.02 1.67 3nodA1 GLN 257 HG2 -0.07 -0.17 -0.13 -0.04 2.40 2.00 3nodA1 GLN 257 HG3 -0.13 0.18 -0.11 -0.04 2.39 2.30 3nodA1 GLN 257 HE21 0.17 -0.02 -0.04 -0.04 6.97 7.04 3nodA1 GLN 257 HE22 0.07 -0.03 -0.08 -0.04 7.69 7.61 3nodA1 LEU 258 H -0.15 0.66 0.19 -0.55 8.37 8.52 3nodA1 LEU 258 HA -0.08 0.00 0.31 -0.75 4.35 3.83 3nodA1 LEU 258 HB2 -0.09 0.04 0.14 -0.04 1.64 1.68 3nodA1 LEU 258 HB3 -0.08 -0.00 -0.04 -0.04 1.64 1.48 3nodA1 LEU 258 HG 0.05 -0.03 -0.05 -0.04 1.64 1.58 3nodA1 LEU 258 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 3nodA1 LEU 258 HD23 0.16 0.01 -0.11 -0.04 0.89 0.92 3nodA1 ILE 259 H -0.27 0.13 -0.02 -0.55 8.25 7.54 3nodA1 ILE 259 HA -0.35 0.20 0.81 -0.75 4.18 4.08 3nodA1 ILE 259 HB -0.57 0.08 0.11 -0.04 1.89 1.47 3nodA1 ILE 259 HG12 -0.18 0.01 -0.07 -0.04 1.49 1.21 3nodA1 ILE 259 HG13 -0.17 -0.01 -0.30 -0.04 1.21 0.69 3nodA1 ILE 259 HG23 -0.85 -0.03 -0.14 -0.04 0.93 -0.12 3nodA1 ILE 259 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.75 3nodA1 ARG 260 H -0.49 0.22 0.09 -0.55 8.46 7.73 3nodA1 ARG 260 HA -0.61 0.01 0.60 -0.75 4.34 3.58 3nodA1 ARG 260 HB2 -0.27 0.11 -0.47 -0.04 1.90 1.23 3nodA1 ARG 260 HB3 -0.25 0.02 -0.02 -0.04 1.80 1.50 3nodA1 ARG 260 HG2 -0.12 -0.09 -0.01 -0.04 1.67 1.41 3nodA1 ARG 260 HG3 -0.03 0.17 -0.05 -0.04 1.67 1.72 3nodA1 ARG 260 HD2 0.19 0.02 0.14 -0.04 3.22 3.53 3nodA1 ARG 260 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 3nodA1 TYR 261 H -0.24 0.09 0.11 -0.55 8.29 7.70 3nodA1 TYR 261 HA -0.01 0.12 0.29 -0.75 4.56 4.20 3nodA1 TYR 261 HB2 0.14 -0.01 0.07 -0.04 3.06 3.21 3nodA1 TYR 261 HB3 0.09 0.01 0.03 -0.04 2.98 3.08 3nodA1 TYR 261 HD2 -0.26 -0.03 -0.31 -0.04 7.15 6.51 3nodA1 TYR 261 HE2 -0.66 0.03 -0.05 -0.04 6.85 6.13 3nodA1 ALA 262 H 0.16 0.20 0.23 -0.55 8.40 8.44 3nodA1 ALA 262 HA -0.11 0.18 0.77 -0.75 4.34 4.43 3nodA1 ALA 262 HB3 -0.17 -0.02 0.06 -0.04 1.41 1.24 3nodA1 GLY 263 H -0.31 0.32 0.21 -0.55 8.43 8.10 3nodA1 GLY 263 HA2 -0.24 0.29 0.83 -0.51 4.01 4.39 3nodA1 GLY 263 HA3 -0.15 0.13 -0.04 -0.51 4.01 3.45 3nodA1 TYR 264 H 0.01 0.61 0.17 -0.55 8.29 8.53 3nodA1 TYR 264 HA 0.06 0.20 0.99 -0.75 4.56 5.06 3nodA1 TYR 264 HB2 0.18 -0.05 -0.05 -0.04 3.06 3.09 3nodA1 TYR 264 HB3 0.16 0.05 -0.07 -0.04 2.98 3.08 3nodA1 TYR 264 HD2 -0.00 0.10 -0.12 -0.04 7.15 7.09 3nodA1 TYR 264 HE2 0.12 0.06 -0.08 -0.04 6.85 6.91 3nodA1 GLN 265 H 0.16 0.18 0.07 -0.55 8.47 8.33 3nodA1 GLN 265 HA 0.09 0.16 0.73 -0.75 4.36 4.59 3nodA1 GLN 265 HB2 0.07 -0.04 0.08 -0.04 2.15 2.22 3nodA1 GLN 265 HB3 0.08 -0.05 0.20 -0.04 2.02 2.21 3nodA1 GLN 265 HG2 0.06 0.02 -0.10 -0.04 2.40 2.34 3nodA1 GLN 265 HG3 0.06 0.23 -0.00 -0.04 2.39 2.63 3nodA1 GLN 265 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 3nodA1 GLN 265 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.68 3nodA1 MET 266 H 0.11 0.20 0.02 -0.55 8.47 8.25 3nodA1 MET 266 HA 0.09 0.09 0.28 -0.75 4.52 4.23 3nodA1 MET 266 HB2 0.06 -0.05 -0.18 -0.04 2.15 1.94 3nodA1 MET 266 HB3 0.03 -0.07 0.02 -0.04 2.03 1.97 3nodA1 MET 266 HG2 0.17 0.01 -0.12 -0.04 2.63 2.64 3nodA1 MET 266 HG3 0.14 -0.02 -0.06 -0.04 2.56 2.58 3nodA1 MET 266 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.01 3nodA1 PRO 267 HA 0.00 0.14 0.49 -0.51 4.44 4.57 3nodA1 PRO 267 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.23 3nodA1 PRO 267 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 3nodA1 PRO 267 HG2 -0.03 -0.09 0.11 -0.04 2.03 1.97 3nodA1 PRO 267 HG3 -0.08 0.08 0.07 -0.04 2.03 2.06 3nodA1 PRO 267 HD2 -0.02 0.07 0.18 -0.04 3.68 3.86 3nodA1 PRO 267 HD3 -0.06 0.19 0.13 -0.04 3.65 3.87 3nodA1 ASP 268 H 0.00 0.10 -0.13 -0.55 8.40 7.83 3nodA1 ASP 268 HA 0.00 0.17 0.54 -0.75 4.63 4.59 3nodA1 ASP 268 HB2 0.01 0.03 0.19 -0.04 2.71 2.89 3nodA1 ASP 268 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 3nodA1 GLY 269 H 0.02 0.33 -0.99 -0.55 8.43 7.24 3nodA1 GLY 269 HA2 0.03 0.07 0.28 -0.51 4.01 3.87 3nodA1 GLY 269 HA3 0.02 0.04 0.45 -0.51 4.01 4.01 3nodA1 THR 270 H 0.03 -0.06 -0.82 -0.55 8.28 6.88 3nodA1 THR 270 HA 0.03 0.13 0.32 -0.75 4.39 4.12 3nodA1 THR 270 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 3nodA1 THR 270 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 3nodA1 ILE 271 H 0.04 0.24 0.08 -0.55 8.25 8.06 3nodA1 ILE 271 HA 0.07 0.15 0.82 -0.75 4.18 4.47 3nodA1 ILE 271 HB 0.02 -0.00 0.06 -0.04 1.89 1.93 3nodA1 ILE 271 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 3nodA1 ILE 271 HG13 0.04 0.04 -0.55 -0.04 1.21 0.69 3nodA1 ILE 271 HG23 -0.00 0.00 -0.31 -0.04 0.93 0.58 3nodA1 ILE 271 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 3nodA1 ARG 272 H 0.13 0.41 0.21 -0.55 8.46 8.65 3nodA1 ARG 272 HA 0.04 0.20 0.98 -0.75 4.34 4.81 3nodA1 ARG 272 HB2 0.22 -0.03 0.03 -0.04 1.90 2.08 3nodA1 ARG 272 HB3 0.16 0.07 -0.19 -0.04 1.80 1.80 3nodA1 ARG 272 HG2 0.08 0.04 -0.01 -0.04 1.67 1.73 3nodA1 ARG 272 HG3 0.08 -0.08 -0.19 -0.04 1.67 1.43 3nodA1 ARG 272 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.17 3nodA1 ARG 272 HD3 0.10 -0.02 -0.09 -0.04 3.22 3.17 3nodA1 GLY 273 H -0.03 0.10 0.22 -0.55 8.43 8.17 3nodA1 GLY 273 HA2 -0.07 0.13 0.50 -0.51 4.01 4.07 3nodA1 GLY 273 HA3 -0.08 0.33 0.83 -0.51 4.01 4.58 3nodA1 ASP 274 H -0.08 0.49 -0.05 -0.55 8.40 8.21 3nodA1 ASP 274 HA -0.53 0.10 0.61 -0.75 4.63 4.05 3nodA1 ASP 274 HB2 0.38 -0.01 0.01 -0.04 2.71 3.04 3nodA1 ASP 274 HB3 0.10 0.10 -0.03 -0.04 2.70 2.84 3nodA1 ALA 275 H -0.18 0.34 -0.02 -0.55 8.40 8.00 3nodA1 ALA 275 HA -0.04 0.01 0.13 -0.75 4.34 3.69 3nodA1 ALA 275 HB3 -0.01 0.10 -0.02 -0.04 1.41 1.43 3nodA1 ALA 276 H 0.03 0.02 -0.37 -0.55 8.40 7.53 3nodA1 ALA 276 HA 0.08 0.10 0.46 -0.75 4.34 4.23 3nodA1 ALA 276 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 3nodA1 THR 277 H 0.03 0.33 -0.28 -0.55 8.28 7.82 3nodA1 THR 277 HA 0.04 0.06 0.69 -0.75 4.39 4.43 3nodA1 THR 277 HB -0.00 -0.09 0.18 -0.04 4.32 4.37 3nodA1 THR 277 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.14 3nodA1 LEU 278 H 0.05 0.38 -0.46 -0.55 8.37 7.80 3nodA1 LEU 278 HA -0.02 0.28 0.75 -0.75 4.35 4.60 3nodA1 LEU 278 HB2 0.04 0.32 0.11 -0.04 1.64 2.08 3nodA1 LEU 278 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 3nodA1 LEU 278 HG -0.01 -0.04 -0.21 -0.04 1.64 1.34 3nodA1 LEU 278 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 3nodA1 LEU 278 HD23 0.03 0.01 -0.12 -0.04 0.89 0.78 3nodA1 GLU 279 H 0.07 0.18 0.11 -0.55 8.60 8.42 3nodA1 GLU 279 HA 0.01 0.11 0.47 -0.75 4.29 4.13 3nodA1 GLU 279 HB2 0.11 0.05 0.15 -0.04 2.09 2.36 3nodA1 GLU 279 HB3 0.12 -0.03 0.15 -0.04 1.99 2.20 3nodA1 GLU 279 HG2 -0.05 0.00 -0.12 -0.04 2.34 2.14 3nodA1 GLU 279 HG3 0.06 0.02 0.05 -0.04 2.34 2.42 3nodA1 PHE 280 H 0.08 0.11 -0.11 -0.55 8.34 7.87 3nodA1 PHE 280 HA -0.52 0.08 0.27 -0.75 4.62 3.70 3nodA1 PHE 280 HB2 -0.23 0.04 0.08 -0.04 3.15 3.00 3nodA1 PHE 280 HB3 -0.15 -0.01 0.00 -0.04 3.06 2.86 3nodA1 PHE 280 HD2 -0.44 0.03 -0.14 -0.04 7.28 6.69 3nodA1 PHE 280 HE2 -0.03 0.07 -0.24 -0.04 7.38 7.14 3nodA1 PHE 280 HZ -0.07 -0.06 -0.08 -0.04 7.32 7.08 3nodA1 THR 281 H 0.01 0.21 -0.56 -0.55 8.28 7.40 3nodA1 THR 281 HA -0.16 -0.00 0.42 -0.75 4.39 3.89 3nodA1 THR 281 HB -0.06 0.26 0.30 -0.04 4.32 4.77 3nodA1 THR 281 HG23 0.00 -0.02 -0.14 -0.04 1.22 1.03 3nodA1 GLN 282 H -0.05 0.50 -0.07 -0.55 8.47 8.30 3nodA1 GLN 282 HA 0.02 -0.02 0.38 -0.75 4.36 3.98 3nodA1 GLN 282 HB2 0.01 0.00 0.18 -0.04 2.15 2.29 3nodA1 GLN 282 HB3 -0.06 0.23 0.22 -0.04 2.02 2.38 3nodA1 GLN 282 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 3nodA1 GLN 282 HG3 -0.05 -0.01 -0.21 -0.04 2.39 2.08 3nodA1 GLN 282 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 3nodA1 GLN 282 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 3nodA1 LEU 283 H -0.26 0.36 -0.43 -0.55 8.37 7.49 3nodA1 LEU 283 HA -0.18 -0.00 0.34 -0.75 4.35 3.76 3nodA1 LEU 283 HB2 -0.51 -0.02 0.07 -0.04 1.64 1.14 3nodA1 LEU 283 HB3 -0.73 0.16 0.14 -0.04 1.64 1.17 3nodA1 LEU 283 HG -0.19 -0.01 -0.12 -0.04 1.64 1.28 3nodA1 LEU 283 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 3nodA1 LEU 283 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 3nodA1 CYS 284 H -0.45 0.49 -0.01 -0.55 8.50 7.99 3nodA1 CYS 284 HA -0.28 -0.00 0.32 -0.75 4.58 3.87 3nodA1 CYS 284 HB2 -0.34 0.16 0.18 -0.04 2.97 2.93 3nodA1 CYS 284 HB3 -0.50 -0.09 -0.01 -0.04 2.97 2.33 3nodA1 ILE 285 H 0.01 0.53 -0.28 -0.55 8.25 7.97 3nodA1 ILE 285 HA 0.20 0.05 0.39 -0.75 4.18 4.06 3nodA1 ILE 285 HB 0.05 0.22 0.22 -0.04 1.89 2.35 3nodA1 ILE 285 HG12 0.24 0.11 -0.08 -0.04 1.49 1.72 3nodA1 ILE 285 HG13 0.15 -0.07 -0.04 -0.04 1.21 1.21 3nodA1 ILE 285 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 3nodA1 ILE 285 HD13 0.17 -0.01 -0.03 -0.04 0.88 0.97 3nodA1 ASP 286 H -0.03 0.65 0.01 -0.55 8.40 8.47 3nodA1 ASP 286 HA -0.02 -0.02 0.48 -0.75 4.63 4.32 3nodA1 ASP 286 HB2 -0.07 0.15 0.18 -0.04 2.71 2.92 3nodA1 ASP 286 HB3 -0.07 -0.07 0.06 -0.04 2.70 2.58 3nodA1 LEU 287 H -0.04 0.51 -0.28 -0.55 8.37 8.01 3nodA1 LEU 287 HA 0.01 0.05 0.56 -0.75 4.35 4.21 3nodA1 LEU 287 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 3nodA1 LEU 287 HB3 -0.07 -0.06 0.16 -0.04 1.64 1.62 3nodA1 LEU 287 HG -0.11 0.29 -0.04 -0.04 1.64 1.74 3nodA1 LEU 287 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.55 3nodA1 LEU 287 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 3nodA1 GLY 288 H 0.02 0.31 -0.96 -0.55 8.43 7.26 3nodA1 GLY 288 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 3nodA1 GLY 288 HA3 0.02 -0.07 0.34 -0.51 4.01 3.79 3nodA1 TRP 289 H 0.19 0.33 0.03 -0.55 7.97 7.97 3nodA1 TRP 289 HA -0.05 0.07 0.65 -0.75 4.62 4.53 3nodA1 TRP 289 HB2 -0.09 0.09 -0.13 -0.04 3.23 3.05 3nodA1 TRP 289 HB3 -0.07 -0.10 -0.51 -0.04 3.23 2.51 3nodA1 TRP 289 HD1 -0.05 0.01 -0.04 -0.04 7.22 7.11 3nodA1 TRP 289 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.10 3nodA1 TRP 289 HE3 -0.02 0.01 -0.30 -0.04 7.59 7.24 3nodA1 TRP 289 HZ2 0.04 0.07 -0.07 -0.04 7.44 7.44 3nodA1 TRP 289 HZ3 0.18 -0.07 -0.10 -0.04 7.13 7.10 3nodA1 TRP 289 HH2 0.13 -0.10 -0.09 -0.04 7.19 7.09 3nodA1 LYS 290 H -0.75 0.11 0.07 -0.55 8.42 7.30 3nodA1 LYS 290 HA -0.36 0.18 0.54 -0.75 4.32 3.93 3nodA1 LYS 290 HB2 -0.54 -0.06 0.14 -0.04 1.87 1.37 3nodA1 LYS 290 HB3 -0.33 0.02 -0.04 -0.04 1.79 1.40 3nodA1 LYS 290 HG2 -0.20 0.02 0.06 -0.04 1.46 1.30 3nodA1 LYS 290 HG3 -0.15 -0.03 0.01 -0.04 1.46 1.24 3nodA1 LYS 290 HD2 -0.15 0.08 -0.25 -0.04 1.69 1.33 3nodA1 LYS 290 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.51 3nodA1 LYS 290 HE2 -0.09 -0.05 -0.03 -0.04 2.99 2.78 3nodA1 LYS 290 HE3 -0.15 0.03 -0.04 -0.04 2.99 2.79 3nodA1 PRO 291 HA -0.70 -0.03 0.39 -0.51 4.44 3.59 3nodA1 PRO 291 HB2 -1.36 -0.06 0.03 -0.04 2.28 0.85 3nodA1 PRO 291 HB3 -0.28 0.06 0.06 -0.04 2.02 1.82 3nodA1 PRO 291 HG2 -0.04 -0.00 0.15 -0.04 2.03 2.10 3nodA1 PRO 291 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 3nodA1 PRO 291 HD2 -0.21 0.04 0.24 -0.04 3.68 3.70 3nodA1 PRO 291 HD3 -0.17 0.49 0.31 -0.04 3.65 4.24 3nodA1 ARG 292 H -0.43 0.16 0.17 -0.55 8.46 7.82 3nodA1 ARG 292 HA -0.15 0.18 0.49 -0.75 4.34 4.11 3nodA1 ARG 292 HB2 -0.14 0.11 0.09 -0.04 1.90 1.92 3nodA1 ARG 292 HB3 0.07 -0.11 -0.02 -0.04 1.80 1.70 3nodA1 ARG 292 HG2 0.02 -0.03 0.04 -0.04 1.67 1.67 3nodA1 ARG 292 HG3 -0.06 0.04 0.02 -0.04 1.67 1.63 3nodA1 ARG 292 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 3nodA1 ARG 292 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.20 3nodA1 TYR 293 H -0.97 0.01 -0.46 -0.55 8.29 6.32 3nodA1 TYR 293 HA -1.15 -0.01 0.20 -0.75 4.56 2.85 3nodA1 TYR 293 HB2 -0.20 0.08 -0.18 -0.04 3.06 2.71 3nodA1 TYR 293 HB3 -0.21 -0.02 0.10 -0.04 2.98 2.80 3nodA1 TYR 293 HD2 -0.30 0.06 -0.11 -0.04 7.15 6.76 3nodA1 TYR 293 HE2 -0.11 0.03 -0.05 -0.04 6.85 6.68 3nodA1 GLY 294 H 0.32 0.01 -0.18 -0.55 8.43 8.04 3nodA1 GLY 294 HA2 0.14 0.27 0.86 -0.51 4.01 4.77 3nodA1 GLY 294 HA3 0.17 -0.00 0.21 -0.51 4.01 3.87 3nodA1 ARG 295 H 0.14 0.20 0.13 -0.55 8.46 8.37 3nodA1 ARG 295 HA 0.01 0.13 0.79 -0.75 4.34 4.52 3nodA1 ARG 295 HB2 0.05 0.06 0.11 -0.04 1.90 2.08 3nodA1 ARG 295 HB3 -0.28 0.05 0.15 -0.04 1.80 1.68 3nodA1 ARG 295 HG2 0.05 -0.09 0.09 -0.04 1.67 1.69 3nodA1 ARG 295 HG3 0.08 -0.03 -0.00 -0.04 1.67 1.68 3nodA1 ARG 295 HD2 0.09 0.05 0.08 -0.04 3.22 3.40 3nodA1 ARG 295 HD3 0.08 0.00 0.05 -0.04 3.22 3.32 3nodA1 PHE 296 H 0.17 0.05 -0.14 -0.55 8.34 7.87 3nodA1 PHE 296 HA -0.41 0.17 0.73 -0.75 4.62 4.36 3nodA1 PHE 296 HB2 -0.09 0.01 0.07 -0.04 3.15 3.11 3nodA1 PHE 296 HB3 -0.38 -0.01 0.07 -0.04 3.06 2.70 3nodA1 PHE 296 HD2 -1.13 -0.08 -0.06 -0.04 7.28 5.97 3nodA1 PHE 296 HE2 -0.03 0.14 0.11 -0.04 7.38 7.57 3nodA1 PHE 296 HZ -0.13 -0.04 0.12 -0.04 7.32 7.23 3nodA1 ASP 297 H 0.27 0.20 -0.17 -0.55 8.40 8.15 3nodA1 ASP 297 HA 0.30 0.23 0.86 -0.75 4.63 5.27 3nodA1 ASP 297 HB2 0.44 -0.05 0.07 -0.04 2.71 3.12 3nodA1 ASP 297 HB3 0.43 0.13 -0.04 -0.04 2.70 3.19 3nodA1 VAL 298 H 0.26 0.22 0.03 -0.55 8.24 8.21 3nodA1 VAL 298 HA -0.05 -0.05 0.28 -0.75 4.13 3.55 3nodA1 VAL 298 HB 0.07 0.02 0.09 -0.04 2.12 2.27 3nodA1 VAL 298 HG13 -0.15 0.02 -0.09 -0.04 0.97 0.71 3nodA1 VAL 298 HG23 0.00 0.00 -0.05 -0.04 0.95 0.86 3nodA1 LEU 299 H -0.13 0.55 0.31 -0.55 8.37 8.55 3nodA1 LEU 299 HA -0.42 0.03 0.40 -0.75 4.35 3.61 3nodA1 LEU 299 HB2 -0.18 0.03 0.15 -0.04 1.64 1.59 3nodA1 LEU 299 HB3 -0.20 0.07 0.05 -0.04 1.64 1.52 3nodA1 LEU 299 HG -0.12 -0.02 -0.14 -0.04 1.64 1.32 3nodA1 LEU 299 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3nodA1 LEU 299 HD23 -0.40 -0.03 0.03 -0.04 0.89 0.45 3nodA1 PRO 300 HA -0.11 -0.03 0.64 -0.51 4.44 4.43 3nodA1 PRO 300 HB2 -0.26 0.04 -0.24 -0.04 2.28 1.77 3nodA1 PRO 300 HB3 -0.25 -0.02 -0.02 -0.04 2.02 1.69 3nodA1 PRO 300 HG2 -0.57 0.01 -0.03 -0.04 2.03 1.39 3nodA1 PRO 300 HG3 -1.44 0.04 -0.03 -0.04 2.03 0.57 3nodA1 PRO 300 HD2 -0.99 0.05 0.19 -0.04 3.68 2.89 3nodA1 PRO 300 HD3 -1.99 0.14 0.13 -0.04 3.65 1.88 3nodA1 LEU 301 H -0.11 0.57 0.35 -0.55 8.37 8.63 3nodA1 LEU 301 HA -0.04 0.06 0.57 -0.75 4.35 4.19 3nodA1 LEU 301 HB2 -0.11 0.10 0.21 -0.04 1.64 1.80 3nodA1 LEU 301 HB3 -0.05 -0.08 0.07 -0.04 1.64 1.54 3nodA1 LEU 301 HG 0.04 -0.04 -0.06 -0.04 1.64 1.54 3nodA1 LEU 301 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 3nodA1 LEU 301 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.93 3nodA1 VAL 302 H 0.06 0.16 0.15 -0.55 8.24 8.06 3nodA1 VAL 302 HA -0.28 0.17 0.74 -0.75 4.13 4.00 3nodA1 VAL 302 HB 0.19 -0.13 0.15 -0.04 2.12 2.29 3nodA1 VAL 302 HG13 -0.66 0.02 -0.21 -0.04 0.97 0.08 3nodA1 VAL 302 HG23 -0.30 0.05 -0.12 -0.04 0.95 0.54 3nodA1 LEU 303 H -0.27 0.54 0.15 -0.55 8.37 8.24 3nodA1 LEU 303 HA -0.06 0.27 1.05 -0.75 4.35 4.85 3nodA1 LEU 303 HB2 0.10 0.08 0.07 -0.04 1.64 1.85 3nodA1 LEU 303 HB3 0.05 -0.06 -0.06 -0.04 1.64 1.52 3nodA1 LEU 303 HG -0.00 0.03 -0.12 -0.04 1.64 1.51 3nodA1 LEU 303 HD13 0.02 0.06 -0.49 -0.04 0.93 0.48 3nodA1 LEU 303 HD23 0.23 0.00 -0.09 -0.04 0.89 1.00 3nodA1 GLN 304 H -0.05 0.43 0.18 -0.55 8.47 8.49 3nodA1 GLN 304 HA -0.20 0.14 0.73 -0.75 4.36 4.27 3nodA1 GLN 304 HB2 -0.15 0.38 -0.12 -0.04 2.15 2.22 3nodA1 GLN 304 HB3 -0.32 -0.11 -0.23 -0.04 2.02 1.32 3nodA1 GLN 304 HG2 0.49 0.06 0.00 -0.04 2.40 2.91 3nodA1 GLN 304 HG3 0.06 -0.33 0.16 -0.04 2.39 2.24 3nodA1 GLN 304 HE21 0.10 -0.10 -0.15 -0.04 6.97 6.78 3nodA1 GLN 304 HE22 0.06 0.19 -0.20 -0.04 7.69 7.70 3nodA1 ALA 305 H -0.18 0.15 0.03 -0.55 8.40 7.85 3nodA1 ALA 305 HA -0.80 0.18 0.73 -0.75 4.34 3.69 3nodA1 ALA 305 HB3 -0.23 -0.03 -0.25 -0.04 1.41 0.86 3nodA1 ASP 306 H -2.13 0.12 -0.11 -0.55 8.40 5.72 3nodA1 ASP 306 HA -0.21 0.14 0.16 -0.75 4.63 3.96 3nodA1 ASP 306 HB2 -0.23 -0.02 -0.17 -0.04 2.71 2.25 3nodA1 ASP 306 HB3 -0.22 -0.25 0.30 -0.04 2.70 2.50 3nodA1 GLY 307 H -0.13 -0.18 0.37 -0.55 8.43 7.94 3nodA1 GLY 307 HA2 0.08 0.23 0.88 -0.51 4.01 4.69 3nodA1 GLY 307 HA3 0.09 0.03 0.40 -0.51 4.01 4.02 3nodA1 GLN 308 H -0.10 -0.18 0.27 -0.55 8.47 7.91 3nodA1 GLN 308 HA -0.06 -0.08 0.39 -0.75 4.36 3.86 3nodA1 GLN 308 HB2 -0.11 0.01 0.15 -0.04 2.15 2.15 3nodA1 GLN 308 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 3nodA1 GLN 308 HG2 -0.06 -0.02 0.08 -0.04 2.40 2.36 3nodA1 GLN 308 HG3 -0.06 -0.01 0.11 -0.04 2.39 2.39 3nodA1 GLN 308 HE21 -0.13 0.00 0.08 -0.04 6.97 6.88 3nodA1 GLN 308 HE22 -0.07 0.03 0.06 -0.04 7.69 7.67 3nodA1 ASP 309 H -0.13 -0.07 0.19 -0.55 8.40 7.85 3nodA1 ASP 309 HA -0.12 0.18 0.39 -0.75 4.63 4.33 3nodA1 ASP 309 HB2 -0.25 -0.12 0.09 -0.04 2.71 2.39 3nodA1 ASP 309 HB3 -0.55 0.13 0.10 -0.04 2.70 2.34 3nodA1 PRO 310 HA -0.51 0.38 0.68 -0.51 4.44 4.47 3nodA1 PRO 310 HB2 -0.92 -0.05 -0.16 -0.04 2.28 1.11 3nodA1 PRO 310 HB3 -1.73 0.03 -0.13 -0.04 2.02 0.15 3nodA1 PRO 310 HG2 -0.56 0.00 0.11 -0.04 2.03 1.54 3nodA1 PRO 310 HG3 -1.22 0.03 -0.00 -0.04 2.03 0.80 3nodA1 PRO 310 HD2 -0.83 0.05 0.20 -0.04 3.68 3.06 3nodA1 PRO 310 HD3 -0.81 0.18 0.10 -0.04 3.65 3.09 3nodA1 GLU 311 H -0.37 0.60 0.40 -0.55 8.60 8.68 3nodA1 GLU 311 HA -0.39 0.12 0.81 -0.75 4.29 4.08 3nodA1 GLU 311 HB2 -0.37 -0.11 0.16 -0.04 2.09 1.73 3nodA1 GLU 311 HB3 -0.75 0.03 0.00 -0.04 1.99 1.23 3nodA1 GLU 311 HG2 -0.17 0.05 -0.00 -0.04 2.34 2.18 3nodA1 GLU 311 HG3 -0.18 0.15 -0.03 -0.04 2.34 2.24 3nodA1 VAL 312 H -0.42 0.20 0.15 -0.55 8.24 7.61 3nodA1 VAL 312 HA -0.43 0.11 0.59 -0.75 4.13 3.66 3nodA1 VAL 312 HB -0.17 0.00 0.08 -0.04 2.12 1.99 3nodA1 VAL 312 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.60 3nodA1 VAL 312 HG23 -0.21 0.06 0.03 -0.04 0.95 0.78 3nodA1 PHE 313 H -0.28 0.60 0.23 -0.55 8.34 8.35 3nodA1 PHE 313 HA -0.24 0.12 0.84 -0.75 4.62 4.59 3nodA1 PHE 313 HB2 -0.79 0.02 0.14 -0.04 3.15 2.48 3nodA1 PHE 313 HB3 -1.75 0.01 -0.02 -0.04 3.06 1.26 3nodA1 PHE 313 HD2 -0.19 0.02 -0.00 -0.04 7.28 7.06 3nodA1 PHE 313 HE2 -0.00 -0.09 -0.19 -0.04 7.38 7.06 3nodA1 PHE 313 HZ 0.01 -0.16 -0.10 -0.04 7.32 7.03 3nodA1 GLU 314 H 0.09 0.16 0.10 -0.55 8.60 8.40 3nodA1 GLU 314 HA 0.07 0.02 0.70 -0.75 4.29 4.32 3nodA1 GLU 314 HB2 0.25 0.00 0.06 -0.04 2.09 2.36 3nodA1 GLU 314 HB3 0.17 -0.02 0.08 -0.04 1.99 2.18 3nodA1 GLU 314 HG2 0.18 0.16 -0.19 -0.04 2.34 2.44 3nodA1 GLU 314 HG3 0.29 0.01 0.02 -0.04 2.34 2.62 3nodA1 ILE 315 H 0.08 0.17 0.14 -0.55 8.25 8.09 3nodA1 ILE 315 HA 0.25 0.11 0.45 -0.75 4.18 4.25 3nodA1 ILE 315 HB 0.05 -0.01 -0.00 -0.04 1.89 1.89 3nodA1 ILE 315 HG12 0.09 -0.02 -0.01 -0.04 1.49 1.50 3nodA1 ILE 315 HG13 0.01 -0.02 0.14 -0.04 1.21 1.30 3nodA1 ILE 315 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 3nodA1 ILE 315 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.77 3nodA1 PRO 316 HA 0.09 0.16 0.52 -0.51 4.44 4.70 3nodA1 PRO 316 HB2 0.04 -0.08 0.17 -0.04 2.28 2.37 3nodA1 PRO 316 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 3nodA1 PRO 316 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 3nodA1 PRO 316 HG3 0.12 0.10 0.07 -0.04 2.03 2.29 3nodA1 PRO 316 HD2 0.13 0.05 0.18 -0.04 3.68 4.00 3nodA1 PRO 316 HD3 0.36 0.22 0.24 -0.04 3.65 4.43 3nodA1 PRO 317 HA 0.05 0.06 0.35 -0.51 4.44 4.40 3nodA1 PRO 317 HB2 0.04 -0.00 0.03 -0.04 2.28 2.31 3nodA1 PRO 317 HB3 0.05 0.05 0.09 -0.04 2.02 2.18 3nodA1 PRO 317 HG2 0.06 0.02 0.09 -0.04 2.03 2.17 3nodA1 PRO 317 HG3 0.08 0.09 0.12 -0.04 2.03 2.29 3nodA1 PRO 317 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 3nodA1 PRO 317 HD3 0.09 0.35 0.37 -0.04 3.65 4.42 3nodA1 ASP 318 H 0.03 0.05 -0.45 -0.55 8.40 7.48 3nodA1 ASP 318 HA 0.01 0.12 0.41 -0.75 4.63 4.42 3nodA1 ASP 318 HB2 0.01 -0.03 -0.05 -0.04 2.71 2.61 3nodA1 ASP 318 HB3 0.01 0.04 -0.01 -0.04 2.70 2.69 3nodA1 LEU 319 H 0.03 0.60 -0.21 -0.55 8.37 8.24 3nodA1 LEU 319 HA 0.01 0.09 0.54 -0.75 4.35 4.24 3nodA1 LEU 319 HB2 0.04 0.24 0.09 -0.04 1.64 1.96 3nodA1 LEU 319 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.52 3nodA1 LEU 319 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 3nodA1 LEU 319 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3nodA1 LEU 319 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3nodA1 VAL 320 H 0.02 0.16 -0.30 -0.55 8.24 7.58 3nodA1 VAL 320 HA -0.00 0.06 0.60 -0.75 4.13 4.03 3nodA1 VAL 320 HB 0.03 0.05 0.12 -0.04 2.12 2.28 3nodA1 VAL 320 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 3nodA1 VAL 320 HG23 0.00 0.02 -0.18 -0.04 0.95 0.74 3nodA1 LEU 321 H 0.01 0.21 0.17 -0.55 8.37 8.22 3nodA1 LEU 321 HA -0.00 0.14 0.62 -0.75 4.35 4.35 3nodA1 LEU 321 HB2 -0.00 0.07 0.05 -0.04 1.64 1.71 3nodA1 LEU 321 HB3 0.02 -0.06 0.16 -0.04 1.64 1.71 3nodA1 LEU 321 HG -0.03 -0.08 -0.27 -0.04 1.64 1.21 3nodA1 LEU 321 HD13 -0.05 -0.02 0.06 -0.04 0.93 0.89 3nodA1 LEU 321 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 3nodA1 GLU 322 H -0.02 0.25 0.20 -0.55 8.60 8.48 3nodA1 GLU 322 HA 0.01 0.10 0.91 -0.75 4.29 4.56 3nodA1 GLU 322 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.97 3nodA1 GLU 322 HB3 0.01 -0.06 -0.12 -0.04 1.99 1.78 3nodA1 GLU 322 HG2 0.11 -0.07 -0.30 -0.04 2.34 2.03 3nodA1 GLU 322 HG3 0.05 0.13 -0.52 -0.04 2.34 1.96 3nodA1 VAL 323 H -0.06 0.58 0.23 -0.55 8.24 8.43 3nodA1 VAL 323 HA -0.18 0.22 0.93 -0.75 4.13 4.35 3nodA1 VAL 323 HB -0.45 -0.07 0.01 -0.04 2.12 1.57 3nodA1 VAL 323 HG13 -0.27 0.01 -0.41 -0.04 0.97 0.26 3nodA1 VAL 323 HG23 -0.92 0.01 -0.21 -0.04 0.95 -0.20 3nodA1 THR 324 H -0.09 0.21 0.07 -0.55 8.28 7.92 3nodA1 THR 324 HA -0.08 0.09 0.80 -0.75 4.39 4.44 3nodA1 THR 324 HB -0.05 0.08 -0.01 -0.04 4.32 4.31 3nodA1 THR 324 HG23 -0.08 -0.00 -0.07 -0.04 1.22 1.03 3nodA1 MET 325 H -0.00 0.58 0.24 -0.55 8.47 8.74 3nodA1 MET 325 HA 0.14 0.05 0.42 -0.75 4.52 4.37 3nodA1 MET 325 HB2 0.01 -0.00 -0.07 -0.04 2.15 2.04 3nodA1 MET 325 HB3 0.44 -0.08 -0.20 -0.04 2.03 2.15 3nodA1 MET 325 HG2 0.25 0.02 -0.28 -0.04 2.63 2.58 3nodA1 MET 325 HG3 0.38 -0.05 -0.20 -0.04 2.56 2.66 3nodA1 MET 325 HE3 0.32 -0.01 -0.19 -0.04 2.10 2.18 3nodA1 GLU 326 H 0.17 0.28 0.09 -0.55 8.60 8.59 3nodA1 GLU 326 HA 0.35 -0.04 0.45 -0.75 4.29 4.29 3nodA1 GLU 326 HB2 0.11 -0.01 -0.02 -0.04 2.09 2.14 3nodA1 GLU 326 HB3 0.08 0.12 -0.16 -0.04 1.99 1.99 3nodA1 GLU 326 HG2 0.03 0.11 -0.04 -0.04 2.34 2.40 3nodA1 GLU 326 HG3 0.10 -0.03 -0.07 -0.04 2.34 2.29 3nodA1 HIS 327 H 0.20 0.07 0.05 -0.55 8.41 8.18 3nodA1 HIS 327 HA -0.26 0.16 0.61 -0.75 4.63 4.39 3nodA1 HIS 327 HB2 -0.97 0.05 0.12 -0.04 3.26 2.42 3nodA1 HIS 327 HB3 -0.31 -0.02 0.12 -0.04 3.20 2.95 3nodA1 HIS 327 HD2 -0.83 0.08 -0.02 -0.04 6.97 6.15 3nodA1 HIS 327 HE1 -0.02 0.08 -0.01 -0.04 7.75 7.76 3nodA1 PRO 328 HA -0.26 0.17 0.39 -0.51 4.44 4.22 3nodA1 PRO 328 HB2 -0.33 0.04 0.03 -0.04 2.28 1.98 3nodA1 PRO 328 HB3 -1.37 0.08 0.10 -0.04 2.02 0.79 3nodA1 PRO 328 HG2 -0.30 -0.02 0.01 -0.04 2.03 1.67 3nodA1 PRO 328 HG3 -0.50 0.06 0.04 -0.04 2.03 1.59 3nodA1 PRO 328 HD2 -1.50 0.01 0.17 -0.04 3.68 2.31 3nodA1 PRO 328 HD3 -0.64 0.25 0.16 -0.04 3.65 3.38 3nodA1 LYS 329 H 0.67 -0.17 -0.38 -0.55 8.42 7.99 3nodA1 LYS 329 HA 0.03 0.27 0.86 -0.75 4.32 4.72 3nodA1 LYS 329 HB2 0.24 -0.06 -0.06 -0.04 1.87 1.95 3nodA1 LYS 329 HB3 -0.01 0.01 -0.09 -0.04 1.79 1.66 3nodA1 LYS 329 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 3nodA1 LYS 329 HG3 -0.00 0.05 0.11 -0.04 1.46 1.58 3nodA1 LYS 329 HD2 -0.00 0.15 -0.30 -0.04 1.69 1.50 3nodA1 LYS 329 HD3 0.05 -0.05 -0.11 -0.04 1.68 1.52 3nodA1 LYS 329 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3nodA1 LYS 329 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 3nodA1 TYR 330 H 0.07 -0.05 -0.06 -0.55 8.29 7.70 3nodA1 TYR 330 HA -0.23 0.24 0.77 -0.75 4.56 4.58 3nodA1 TYR 330 HB2 -1.05 -0.06 0.22 -0.04 3.06 2.13 3nodA1 TYR 330 HB3 -1.89 0.02 0.11 -0.04 2.98 1.19 3nodA1 TYR 330 HD2 0.01 -0.09 -0.03 -0.04 7.15 7.01 3nodA1 TYR 330 HE2 0.04 0.04 -0.00 -0.04 6.85 6.89 3nodA1 GLU 331 H -0.02 0.42 -0.03 -0.55 8.60 8.42 3nodA1 GLU 331 HA 0.01 0.10 0.29 -0.75 4.29 3.94 3nodA1 GLU 331 HB2 0.07 0.01 0.06 -0.04 2.09 2.20 3nodA1 GLU 331 HB3 0.06 0.02 0.06 -0.04 1.99 2.09 3nodA1 GLU 331 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 3nodA1 GLU 331 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 3nodA1 TRP 332 H -0.10 0.06 -0.63 -0.55 7.97 6.74 3nodA1 TRP 332 HA 0.06 0.15 0.62 -0.75 4.62 4.69 3nodA1 TRP 332 HB2 0.05 0.04 0.08 -0.04 3.23 3.36 3nodA1 TRP 332 HB3 0.05 0.02 0.04 -0.04 3.23 3.30 3nodA1 TRP 332 HD1 0.03 -0.01 -0.01 -0.04 7.22 7.19 3nodA1 TRP 332 HE1 0.17 0.03 -0.00 -0.04 10.20 10.35 3nodA1 TRP 332 HE3 0.07 -0.03 -0.39 -0.04 7.59 7.21 3nodA1 TRP 332 HZ2 0.35 0.01 -0.13 -0.04 7.44 7.63 3nodA1 TRP 332 HZ3 0.10 -0.01 -0.07 -0.04 7.13 7.10 3nodA1 TRP 332 HH2 0.13 0.07 -0.02 -0.04 7.19 7.33 3nodA1 PHE 333 H -0.36 0.76 -0.05 -0.55 8.34 8.14 3nodA1 PHE 333 HA -0.30 0.10 0.48 -0.75 4.62 4.14 3nodA1 PHE 333 HB2 -0.82 0.05 0.19 -0.04 3.15 2.53 3nodA1 PHE 333 HB3 -0.24 -0.21 0.15 -0.04 3.06 2.72 3nodA1 PHE 333 HD2 -0.32 -0.01 -0.20 -0.04 7.28 6.71 3nodA1 PHE 333 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 3nodA1 PHE 333 HZ -0.11 0.01 -0.05 -0.04 7.32 7.13 3nodA1 GLN 334 H 0.05 0.23 -0.17 -0.55 8.47 8.03 3nodA1 GLN 334 HA -0.06 0.30 0.61 -0.75 4.36 4.46 3nodA1 GLN 334 HB2 0.01 0.04 0.12 -0.04 2.15 2.29 3nodA1 GLN 334 HB3 0.06 -0.04 0.14 -0.04 2.02 2.14 3nodA1 GLN 334 HG2 0.05 0.15 0.08 -0.04 2.40 2.64 3nodA1 GLN 334 HG3 0.04 0.01 -0.23 -0.04 2.39 2.17 3nodA1 GLN 334 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 3nodA1 GLN 334 HE22 0.05 -0.03 0.00 -0.04 7.69 7.67 3nodA1 GLU 335 H 0.08 0.20 -0.56 -0.55 8.60 7.77 3nodA1 GLU 335 HA 0.04 0.07 0.41 -0.75 4.29 4.05 3nodA1 GLU 335 HB2 0.19 0.33 0.09 -0.04 2.09 2.67 3nodA1 GLU 335 HB3 0.09 -0.03 0.06 -0.04 1.99 2.08 3nodA1 GLU 335 HG2 0.08 -0.00 0.04 -0.04 2.34 2.42 3nodA1 GLU 335 HG3 0.14 -0.01 0.09 -0.04 2.34 2.51 3nodA1 LEU 336 H -0.09 0.30 -0.60 -0.55 8.37 7.43 3nodA1 LEU 336 HA -0.02 0.06 0.49 -0.75 4.35 4.13 3nodA1 LEU 336 HB2 -0.45 0.23 0.12 -0.04 1.64 1.49 3nodA1 LEU 336 HB3 -0.23 -0.05 0.03 -0.04 1.64 1.34 3nodA1 LEU 336 HG -0.01 -0.03 0.00 -0.04 1.64 1.56 3nodA1 LEU 336 HD13 0.21 -0.03 0.00 -0.04 0.93 1.08 3nodA1 LEU 336 HD23 -0.50 -0.02 0.01 -0.04 0.89 0.33 3nodA1 GLY 337 H -0.07 0.43 -0.43 -0.55 8.43 7.82 3nodA1 GLY 337 HA2 -0.04 0.07 0.30 -0.51 4.01 3.82 3nodA1 GLY 337 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 3nodA1 LEU 338 H -0.16 0.12 -0.06 -0.55 8.37 7.73 3nodA1 LEU 338 HA -0.06 0.20 0.84 -0.75 4.35 4.57 3nodA1 LEU 338 HB2 -0.35 -0.01 -0.01 -0.04 1.64 1.23 3nodA1 LEU 338 HB3 -0.23 -0.06 -0.12 -0.04 1.64 1.19 3nodA1 LEU 338 HG -0.51 0.01 0.01 -0.04 1.64 1.10 3nodA1 LEU 338 HD13 -0.02 0.06 -0.11 -0.04 0.93 0.82 3nodA1 LEU 338 HD23 -0.67 -0.02 -0.05 -0.04 0.89 0.10 3nodA1 LYS 339 H -0.39 0.38 0.26 -0.55 8.42 8.11 3nodA1 LYS 339 HA -0.01 0.19 0.76 -0.75 4.32 4.51 3nodA1 LYS 339 HB2 -0.16 -0.02 -0.16 -0.04 1.87 1.49 3nodA1 LYS 339 HB3 -0.24 0.04 -0.20 -0.04 1.79 1.34 3nodA1 LYS 339 HG2 -1.22 0.01 -0.20 -0.04 1.46 0.02 3nodA1 LYS 339 HG3 -0.99 -0.03 -0.33 -0.04 1.46 0.08 3nodA1 LYS 339 HD2 -0.15 -0.02 -0.19 -0.04 1.69 1.28 3nodA1 LYS 339 HD3 -0.23 0.02 -0.17 -0.04 1.68 1.26 3nodA1 LYS 339 HE2 -0.26 0.00 -0.08 -0.04 2.99 2.61 3nodA1 LYS 339 HE3 -0.22 -0.04 -0.09 -0.04 2.99 2.59 3nodA1 TRP 340 H 0.12 0.44 0.27 -0.55 7.97 8.25 3nodA1 TRP 340 HA 0.33 0.05 0.54 -0.75 4.62 4.79 3nodA1 TRP 340 HB2 0.00 0.02 -0.30 -0.04 3.23 2.91 3nodA1 TRP 340 HB3 -0.06 0.04 -0.08 -0.04 3.23 3.09 3nodA1 TRP 340 HD1 -0.71 0.27 -0.06 -0.04 7.22 6.68 3nodA1 TRP 340 HE1 -0.59 0.00 -0.04 -0.04 10.20 9.53 3nodA1 TRP 340 HE3 0.23 0.23 0.16 -0.04 7.59 8.17 3nodA1 TRP 340 HZ2 0.07 0.01 0.03 -0.04 7.44 7.50 3nodA1 TRP 340 HZ3 -0.29 0.05 0.03 -0.04 7.13 6.88 3nodA1 TRP 340 HH2 0.45 -0.01 0.05 -0.04 7.19 7.63 3nodA1 TYR 341 H -1.00 0.07 0.10 -0.55 8.29 6.91 3nodA1 TYR 341 HA -0.05 0.19 0.70 -0.75 4.56 4.65 3nodA1 TYR 341 HB2 -0.10 -0.03 0.07 -0.04 3.06 2.96 3nodA1 TYR 341 HB3 -0.33 0.00 0.04 -0.04 2.98 2.65 3nodA1 TYR 341 HD2 -0.82 0.05 -0.12 -0.04 7.15 6.20 3nodA1 TYR 341 HE2 -0.51 -0.11 0.02 -0.04 6.85 6.21 3nodA1 ALA 342 H 0.16 0.55 0.24 -0.55 8.40 8.81 3nodA1 ALA 342 HA 0.50 0.11 0.59 -0.75 4.34 4.79 3nodA1 ALA 342 HB3 0.08 0.02 0.00 -0.04 1.41 1.47 3nodA1 LEU 343 H 0.33 0.02 -0.15 -0.55 8.37 8.02 3nodA1 LEU 343 HA 0.20 0.37 0.99 -0.75 4.35 5.15 3nodA1 LEU 343 HB2 0.08 0.01 -0.03 -0.04 1.64 1.66 3nodA1 LEU 343 HB3 0.05 -0.10 0.08 -0.04 1.64 1.63 3nodA1 LEU 343 HG -0.03 -0.05 -0.42 -0.04 1.64 1.10 3nodA1 LEU 343 HD13 0.02 0.05 -0.12 -0.04 0.93 0.84 3nodA1 LEU 343 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 3nodA1 PRO 344 HA -0.06 0.07 0.60 -0.51 4.44 4.55 3nodA1 PRO 344 HB2 -0.41 0.00 -0.02 -0.04 2.28 1.81 3nodA1 PRO 344 HB3 -1.40 -0.01 -0.05 -0.04 2.02 0.52 3nodA1 PRO 344 HG2 -0.18 -0.10 -0.15 -0.04 2.03 1.56 3nodA1 PRO 344 HG3 -0.30 -0.13 -0.24 -0.04 2.03 1.32 3nodA1 PRO 344 HD2 0.04 0.30 0.19 -0.04 3.68 4.17 3nodA1 PRO 344 HD3 0.10 0.31 0.17 -0.04 3.65 4.20 3nodA1 ALA 345 H -0.10 0.20 0.03 -0.55 8.40 7.99 3nodA1 ALA 345 HA -0.24 0.33 1.08 -0.75 4.34 4.76 3nodA1 ALA 345 HB3 -0.11 -0.01 -0.07 -0.04 1.41 1.18 3nodA1 VAL 346 H -0.62 0.23 0.12 -0.55 8.24 7.41 3nodA1 VAL 346 HA -0.31 0.02 0.60 -0.75 4.13 3.68 3nodA1 VAL 346 HB -1.61 0.03 0.09 -0.04 2.12 0.58 3nodA1 VAL 346 HG13 -0.25 0.01 -0.12 -0.04 0.97 0.57 3nodA1 VAL 346 HG23 -0.22 -0.01 -0.03 -0.04 0.95 0.65 3nodA1 ALA 347 H -0.22 0.52 0.45 -0.55 8.40 8.60 3nodA1 ALA 347 HA -0.19 0.09 0.88 -0.75 4.34 4.36 3nodA1 ALA 347 HB3 -0.10 0.00 -0.31 -0.04 1.41 0.96 3nodA1 ASN 348 H -0.10 0.28 0.15 -0.55 8.53 8.32 3nodA1 ASN 348 HA -0.02 0.17 0.54 -0.75 4.76 4.70 3nodA1 ASN 348 HB2 -0.03 -0.02 0.20 -0.04 2.88 2.99 3nodA1 ASN 348 HB3 -0.00 0.25 0.10 -0.04 2.79 3.09 3nodA1 ASN 348 HD21 0.00 -0.12 0.06 -0.04 7.03 6.92 3nodA1 ASN 348 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 3nodA1 MET 349 H -0.05 0.14 -0.55 -0.55 8.47 7.46 3nodA1 MET 349 HA 0.01 0.25 0.92 -0.75 4.52 4.95 3nodA1 MET 349 HB2 0.13 -0.05 -0.14 -0.04 2.15 2.05 3nodA1 MET 349 HB3 0.09 0.09 -0.09 -0.04 2.03 2.08 3nodA1 MET 349 HG2 -0.20 0.04 -0.19 -0.04 2.63 2.24 3nodA1 MET 349 HG3 -0.13 -0.15 -0.25 -0.04 2.56 1.99 3nodA1 MET 349 HE3 -0.75 0.05 -0.29 -0.04 2.10 1.07 3nodA1 LEU 350 H 0.15 0.70 0.15 -0.55 8.37 8.83 3nodA1 LEU 350 HA 0.17 0.30 0.95 -0.75 4.35 5.01 3nodA1 LEU 350 HB2 0.10 0.06 -0.18 -0.04 1.64 1.58 3nodA1 LEU 350 HB3 0.17 -0.03 -0.00 -0.04 1.64 1.74 3nodA1 LEU 350 HG 0.11 -0.06 -0.62 -0.04 1.64 1.04 3nodA1 LEU 350 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 3nodA1 LEU 350 HD23 0.07 -0.04 -0.57 -0.04 0.89 0.31 3nodA1 LEU 351 H 0.25 0.50 0.14 -0.55 8.37 8.71 3nodA1 LEU 351 HA 0.10 0.25 0.78 -0.75 4.35 4.73 3nodA1 LEU 351 HB2 0.25 0.05 -0.06 -0.04 1.64 1.84 3nodA1 LEU 351 HB3 0.19 -0.02 0.15 -0.04 1.64 1.91 3nodA1 LEU 351 HG 0.08 -0.07 -0.42 -0.04 1.64 1.19 3nodA1 LEU 351 HD13 -0.34 0.02 -0.21 -0.04 0.93 0.36 3nodA1 LEU 351 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.48 3nodA1 GLU 352 H 0.15 0.74 0.39 -0.55 8.60 9.34 3nodA1 GLU 352 HA 0.06 0.24 0.94 -0.75 4.29 4.78 3nodA1 GLU 352 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.07 3nodA1 GLU 352 HB3 0.28 0.00 0.17 -0.04 1.99 2.40 3nodA1 GLU 352 HG2 -0.06 0.11 -0.08 -0.04 2.34 2.27 3nodA1 GLU 352 HG3 -0.13 0.02 -0.09 -0.04 2.34 2.10 3nodA1 VAL 353 H -0.00 0.80 0.17 -0.55 8.24 8.67 3nodA1 VAL 353 HA -0.03 0.03 0.55 -0.75 4.13 3.92 3nodA1 VAL 353 HB -0.07 0.11 -0.16 -0.04 2.12 1.96 3nodA1 VAL 353 HG13 0.07 -0.00 -0.21 -0.04 0.97 0.79 3nodA1 VAL 353 HG23 -0.68 -0.00 -0.10 -0.04 0.95 0.13 3nodA1 GLY 354 H -0.01 0.19 0.06 -0.55 8.43 8.12 3nodA1 GLY 354 HA2 0.21 0.19 0.15 -0.51 4.01 4.05 3nodA1 GLY 354 HA3 0.08 0.02 0.27 -0.51 4.01 3.86 3nodA1 GLY 355 H 0.00 0.06 -0.44 -0.55 8.43 7.50 3nodA1 GLY 355 HA2 0.10 -0.02 0.25 -0.51 4.01 3.83 3nodA1 GLY 355 HA3 0.19 0.14 0.54 -0.51 4.01 4.37 3nodA1 LEU 356 H -0.02 0.39 -0.40 -0.55 8.37 7.80 3nodA1 LEU 356 HA -0.13 0.10 0.63 -0.75 4.35 4.20 3nodA1 LEU 356 HB2 -0.28 -0.01 -0.03 -0.04 1.64 1.28 3nodA1 LEU 356 HB3 -0.43 -0.06 0.13 -0.04 1.64 1.25 3nodA1 LEU 356 HG -0.06 0.10 0.01 -0.04 1.64 1.65 3nodA1 LEU 356 HD13 -0.64 -0.02 -0.07 -0.04 0.93 0.15 3nodA1 LEU 356 HD23 -0.27 -0.01 0.09 -0.04 0.89 0.67 3nodA1 GLU 357 H -0.32 0.16 0.22 -0.55 8.60 8.11 3nodA1 GLU 357 HA -0.04 0.32 0.85 -0.75 4.29 4.66 3nodA1 GLU 357 HB2 -0.03 0.05 -0.15 -0.04 2.09 1.92 3nodA1 GLU 357 HB3 -0.07 0.05 -0.18 -0.04 1.99 1.75 3nodA1 GLU 357 HG2 -0.10 -0.05 -0.03 -0.04 2.34 2.11 3nodA1 GLU 357 HG3 -0.08 -0.06 0.01 -0.04 2.34 2.17 3nodA1 PHE 358 H 0.33 0.71 0.19 -0.55 8.34 9.01 3nodA1 PHE 358 HA 0.03 0.17 0.93 -0.75 4.62 4.99 3nodA1 PHE 358 HB2 0.05 -0.08 0.22 -0.04 3.15 3.30 3nodA1 PHE 358 HB3 0.04 0.20 0.01 -0.04 3.06 3.27 3nodA1 PHE 358 HD2 -0.03 0.35 -0.06 -0.04 7.28 7.50 3nodA1 PHE 358 HE2 -0.11 -0.04 -0.09 -0.04 7.38 7.10 3nodA1 PHE 358 HZ -0.14 -0.07 -0.06 -0.04 7.32 7.01 3nodA1 PRO 359 HA 0.10 0.07 0.33 -0.51 4.44 4.43 3nodA1 PRO 359 HB2 0.07 0.07 0.00 -0.04 2.28 2.38 3nodA1 PRO 359 HB3 0.05 0.02 -0.01 -0.04 2.02 2.03 3nodA1 PRO 359 HG2 0.15 0.13 -0.00 -0.04 2.03 2.27 3nodA1 PRO 359 HG3 0.08 -0.10 -0.04 -0.04 2.03 1.94 3nodA1 PRO 359 HD2 0.06 0.14 0.25 -0.04 3.68 4.08 3nodA1 PRO 359 HD3 0.02 0.13 -0.14 -0.04 3.65 3.61 3nodA1 ALA 360 H 0.20 0.05 -0.81 -0.55 8.40 7.30 3nodA1 ALA 360 HA 0.07 0.14 0.67 -0.75 4.34 4.47 3nodA1 ALA 360 HB3 0.04 0.05 -0.16 -0.04 1.41 1.30 3nodA1 CYS 361 H 0.08 0.29 0.03 -0.55 8.50 8.36 3nodA1 CYS 361 HA 0.20 0.27 0.62 -0.75 4.58 4.92 3nodA1 CYS 361 HB2 0.04 -0.08 0.03 -0.04 2.97 2.91 3nodA1 CYS 361 HB3 0.10 0.08 -0.00 -0.04 2.97 3.10 3nodA1 PRO 362 HA -0.23 0.28 0.69 -0.51 4.44 4.67 3nodA1 PRO 362 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.14 3nodA1 PRO 362 HB3 -0.08 -0.04 0.18 -0.04 2.02 2.03 3nodA1 PRO 362 HG2 0.05 -0.05 0.11 -0.04 2.03 2.10 3nodA1 PRO 362 HG3 0.07 -0.05 0.04 -0.04 2.03 2.05 3nodA1 PRO 362 HD2 0.21 0.17 0.16 -0.04 3.68 4.19 3nodA1 PRO 362 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 3nodA1 PHE 363 H -0.82 0.48 0.36 -0.55 8.34 7.80 3nodA1 PHE 363 HA -0.07 0.27 1.08 -0.75 4.62 5.15 3nodA1 PHE 363 HB2 -0.41 -0.02 0.08 -0.04 3.15 2.76 3nodA1 PHE 363 HB3 -0.33 0.03 -0.03 -0.04 3.06 2.69 3nodA1 PHE 363 HD2 -0.45 0.11 -0.19 -0.04 7.28 6.71 3nodA1 PHE 363 HE2 -0.41 -0.03 -0.12 -0.04 7.38 6.78 3nodA1 PHE 363 HZ -0.37 -0.01 -0.09 -0.04 7.32 6.80 3nodA1 ASN 364 H -0.00 0.48 0.39 -0.55 8.53 8.85 3nodA1 ASN 364 HA -0.15 0.04 0.92 -0.75 4.76 4.82 3nodA1 ASN 364 HB2 -0.10 0.18 0.06 -0.04 2.88 2.98 3nodA1 ASN 364 HB3 -0.10 -0.12 -0.23 -0.04 2.79 2.30 3nodA1 ASN 364 HD21 0.02 0.63 0.03 -0.04 7.03 7.67 3nodA1 ASN 364 HD22 -0.00 0.23 -0.14 -0.04 7.74 7.78 3nodA1 GLY 365 H -0.17 0.27 0.09 -0.55 8.43 8.07 3nodA1 GLY 365 HA2 -0.35 0.18 0.78 -0.51 4.01 4.12 3nodA1 GLY 365 HA3 -0.41 -0.07 0.35 -0.51 4.01 3.37 3nodA1 TRP 366 H -0.51 0.21 0.14 -0.55 7.97 7.27 3nodA1 TRP 366 HA -0.01 0.21 0.79 -0.75 4.62 4.86 3nodA1 TRP 366 HB2 0.07 0.09 -0.08 -0.04 3.23 3.27 3nodA1 TRP 366 HB3 0.03 0.13 -0.20 -0.04 3.23 3.14 3nodA1 TRP 366 HD1 0.03 0.15 -0.29 -0.04 7.22 7.07 3nodA1 TRP 366 HE1 0.05 -0.07 -0.07 -0.04 10.20 10.07 3nodA1 TRP 366 HE3 0.03 0.10 -0.33 -0.04 7.59 7.35 3nodA1 TRP 366 HZ2 0.06 -0.04 -0.02 -0.04 7.44 7.40 3nodA1 TRP 366 HZ3 0.05 0.04 0.02 -0.04 7.13 7.20 3nodA1 TRP 366 HH2 0.06 0.01 0.01 -0.04 7.19 7.23 3nodA1 TYR 367 H 0.32 0.30 0.12 -0.55 8.29 8.47 3nodA1 TYR 367 HA 0.03 -0.02 0.34 -0.75 4.56 4.16 3nodA1 TYR 367 HB2 -0.08 0.21 0.12 -0.04 3.06 3.26 3nodA1 TYR 367 HB3 -0.26 -0.12 -0.13 -0.04 2.98 2.43 3nodA1 TYR 367 HD2 0.07 0.08 -0.05 -0.04 7.15 7.21 3nodA1 TYR 367 HE2 0.12 -0.00 -0.32 -0.04 6.85 6.61 3nodA1 MET 368 H 0.16 0.18 0.17 -0.55 8.47 8.43 3nodA1 MET 368 HA 0.08 0.35 0.93 -0.75 4.52 5.13 3nodA1 MET 368 HB2 0.05 0.12 0.07 -0.04 2.15 2.36 3nodA1 MET 368 HB3 -0.00 -0.09 0.19 -0.04 2.03 2.09 3nodA1 MET 368 HG2 0.02 -0.14 -0.06 -0.04 2.63 2.41 3nodA1 MET 368 HG3 0.06 0.10 -0.07 -0.04 2.56 2.62 3nodA1 MET 368 HE3 -0.01 0.05 0.00 -0.04 2.10 2.10 3nodA1 GLY 369 H -0.06 0.41 0.04 -0.55 8.43 8.28 3nodA1 GLY 369 HA2 -0.24 0.11 0.32 -0.51 4.01 3.69 3nodA1 GLY 369 HA3 -0.12 0.02 0.36 -0.51 4.01 3.75 3nodA1 THR 370 H -0.21 0.10 -0.08 -0.55 8.28 7.55 3nodA1 THR 370 HA -0.26 -0.04 0.36 -0.75 4.39 3.70 3nodA1 THR 370 HB -0.27 0.04 0.05 -0.04 4.32 4.10 3nodA1 THR 370 HG23 -0.69 -0.01 0.07 -0.04 1.22 0.55 3nodA1 GLU 371 H -0.14 0.68 -0.15 -0.55 8.60 8.44 3nodA1 GLU 371 HA -0.16 0.06 0.49 -0.75 4.29 3.92 3nodA1 GLU 371 HB2 0.10 0.01 0.13 -0.04 2.09 2.29 3nodA1 GLU 371 HB3 0.06 0.02 0.05 -0.04 1.99 2.09 3nodA1 GLU 371 HG2 -0.07 0.05 0.08 -0.04 2.34 2.36 3nodA1 GLU 371 HG3 -0.04 0.03 0.17 -0.04 2.34 2.46 3nodA1 ILE 372 H -0.39 0.37 -0.05 -0.55 8.25 7.63 3nodA1 ILE 372 HA -1.05 0.07 0.61 -0.75 4.18 3.05 3nodA1 ILE 372 HB -0.62 0.03 0.12 -0.04 1.89 1.38 3nodA1 ILE 372 HG12 -1.46 0.03 -0.06 -0.04 1.49 -0.04 3nodA1 ILE 372 HG13 -0.84 -0.11 -0.04 -0.04 1.21 0.19 3nodA1 ILE 372 HG23 -1.39 0.01 -0.15 -0.04 0.93 -0.64 3nodA1 ILE 372 HD13 -1.11 0.03 -0.08 -0.04 0.88 -0.32 3nodA1 GLY 373 H -0.33 0.51 0.08 -0.55 8.43 8.15 3nodA1 GLY 373 HA2 0.05 0.08 0.23 -0.51 4.01 3.85 3nodA1 GLY 373 HA3 -0.11 -0.00 0.15 -0.51 4.01 3.54 3nodA1 VAL 374 H -0.21 0.38 -0.15 -0.55 8.24 7.71 3nodA1 VAL 374 HA -0.08 0.15 0.75 -0.75 4.13 4.19 3nodA1 VAL 374 HB -0.17 0.10 0.10 -0.04 2.12 2.11 3nodA1 VAL 374 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.68 3nodA1 VAL 374 HG23 -0.20 -0.05 -0.03 -0.04 0.95 0.62 3nodA1 ARG 375 H -0.20 0.46 0.09 -0.55 8.46 8.26 3nodA1 ARG 375 HA -0.10 0.04 0.54 -0.75 4.34 4.06 3nodA1 ARG 375 HB2 -0.18 0.27 0.37 -0.04 1.90 2.32 3nodA1 ARG 375 HB3 -0.13 -0.01 0.11 -0.04 1.80 1.73 3nodA1 ARG 375 HG2 -0.19 0.01 0.09 -0.04 1.67 1.55 3nodA1 ARG 375 HG3 -0.20 0.04 0.08 -0.04 1.67 1.54 3nodA1 ARG 375 HD2 -0.13 -0.05 -0.02 -0.04 3.22 2.98 3nodA1 ARG 375 HD3 -0.18 -0.02 -0.01 -0.04 3.22 2.98 3nodA1 ASP 376 H -0.34 0.72 0.27 -0.55 8.40 8.50 3nodA1 ASP 376 HA -0.12 -0.01 0.38 -0.75 4.63 4.13 3nodA1 ASP 376 HB2 -1.21 0.06 0.33 -0.04 2.71 1.85 3nodA1 ASP 376 HB3 -1.46 -0.03 0.05 -0.04 2.70 1.22 3nodA1 PHE 377 H -0.29 0.56 -0.18 -0.55 8.34 7.88 3nodA1 PHE 377 HA 0.01 0.10 0.74 -0.75 4.62 4.72 3nodA1 PHE 377 HB2 -0.11 0.19 0.07 -0.04 3.15 3.26 3nodA1 PHE 377 HB3 -0.00 -0.11 -0.04 -0.04 3.06 2.87 3nodA1 PHE 377 HD2 -0.11 -0.02 -0.10 -0.04 7.28 7.02 3nodA1 PHE 377 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 3nodA1 PHE 377 HZ 0.09 0.06 -0.19 -0.04 7.32 7.24 3nodA1 CYS 378 H 0.04 0.29 -0.34 -0.55 8.50 7.95 3nodA1 CYS 378 HA 0.10 -0.07 1.10 -0.75 4.58 4.95 3nodA1 CYS 378 HB2 -0.00 0.35 0.20 -0.04 2.97 3.48 3nodA1 CYS 378 HB3 0.02 -0.12 0.15 -0.04 2.97 2.98 3nodA1 ASP 379 H 0.03 0.52 0.06 -0.55 8.40 8.46 3nodA1 ASP 379 HA 0.01 0.02 0.50 -0.75 4.63 4.41 3nodA1 ASP 379 HB2 0.03 0.19 0.15 -0.04 2.71 3.04 3nodA1 ASP 379 HB3 0.04 -0.17 -0.02 -0.04 2.70 2.51 3nodA1 THR 380 H 0.04 0.11 0.22 -0.55 8.28 8.10 3nodA1 THR 380 HA 0.05 0.10 0.44 -0.75 4.39 4.23 3nodA1 THR 380 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 3nodA1 THR 380 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 3nodA1 GLN 381 H 0.06 -0.01 -0.09 -0.55 8.47 7.88 3nodA1 GLN 381 HA 0.05 0.18 0.45 -0.75 4.36 4.29 3nodA1 GLN 381 HB2 0.09 0.00 0.12 -0.04 2.15 2.32 3nodA1 GLN 381 HB3 0.10 0.13 0.15 -0.04 2.02 2.36 3nodA1 GLN 381 HG2 0.07 -0.03 -0.25 -0.04 2.40 2.14 3nodA1 GLN 381 HG3 0.11 0.03 0.01 -0.04 2.39 2.50 3nodA1 GLN 381 HE21 0.09 -0.13 -0.04 -0.04 6.97 6.85 3nodA1 GLN 381 HE22 0.11 0.02 0.03 -0.04 7.69 7.82 3nodA1 ARG 382 H 0.06 0.24 -0.80 -0.55 8.46 7.41 3nodA1 ARG 382 HA 0.02 0.01 0.88 -0.75 4.34 4.50 3nodA1 ARG 382 HB2 0.11 0.03 0.12 -0.04 1.90 2.12 3nodA1 ARG 382 HB3 0.21 0.06 0.32 -0.04 1.80 2.34 3nodA1 ARG 382 HG2 0.05 -0.15 -0.23 -0.04 1.67 1.30 3nodA1 ARG 382 HG3 0.04 0.04 -0.10 -0.04 1.67 1.61 3nodA1 ARG 382 HD2 0.08 0.13 -0.10 -0.04 3.22 3.29 3nodA1 ARG 382 HD3 0.07 0.00 -0.10 -0.04 3.22 3.16 3nodA1 TYR 383 H 0.37 0.46 0.26 -0.55 8.29 8.83 3nodA1 TYR 383 HA 0.09 0.16 0.50 -0.75 4.56 4.56 3nodA1 TYR 383 HB2 0.29 0.03 0.24 -0.04 3.06 3.59 3nodA1 TYR 383 HB3 0.14 -0.03 0.12 -0.04 2.98 3.17 3nodA1 TYR 383 HD2 0.14 0.07 0.11 -0.04 7.15 7.42 3nodA1 TYR 383 HE2 0.11 -0.02 0.06 -0.04 6.85 6.95 3nodA1 ASN 384 H 0.15 0.04 -0.50 -0.55 8.53 7.68 3nodA1 ASN 384 HA 0.10 -0.07 0.18 -0.75 4.76 4.22 3nodA1 ASN 384 HB2 0.07 0.22 0.01 -0.04 2.88 3.13 3nodA1 ASN 384 HB3 0.07 0.10 -0.14 -0.04 2.79 2.77 3nodA1 ASN 384 HD21 0.07 -0.11 0.04 -0.04 7.03 6.99 3nodA1 ASN 384 HD22 0.06 0.10 0.07 -0.04 7.74 7.92 3nodA1 ILE 385 H 0.13 0.60 0.22 -0.55 8.25 8.65 3nodA1 ILE 385 HA 0.09 0.28 0.98 -0.75 4.18 4.78 3nodA1 ILE 385 HB 0.02 -0.10 0.08 -0.04 1.89 1.85 3nodA1 ILE 385 HG12 0.12 0.24 -0.12 -0.04 1.49 1.69 3nodA1 ILE 385 HG13 0.10 -0.12 -0.29 -0.04 1.21 0.85 3nodA1 ILE 385 HG23 0.00 0.06 -0.07 -0.04 0.93 0.88 3nodA1 ILE 385 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.59 3nodA1 LEU 386 H 0.12 0.20 0.03 -0.55 8.37 8.17 3nodA1 LEU 386 HA 0.19 -0.01 0.26 -0.75 4.35 4.04 3nodA1 LEU 386 HB2 0.10 0.11 0.13 -0.04 1.64 1.94 3nodA1 LEU 386 HB3 0.19 0.02 -0.10 -0.04 1.64 1.71 3nodA1 LEU 386 HG 0.04 0.05 0.07 -0.04 1.64 1.76 3nodA1 LEU 386 HD13 -0.18 0.01 0.02 -0.04 0.93 0.75 3nodA1 LEU 386 HD23 0.13 -0.02 0.04 -0.04 0.89 1.00 3nodA1 GLU 387 H 0.17 0.21 -0.33 -0.55 8.60 8.10 3nodA1 GLU 387 HA 0.19 0.03 0.43 -0.75 4.29 4.18 3nodA1 GLU 387 HB2 0.11 0.03 0.09 -0.04 2.09 2.28 3nodA1 GLU 387 HB3 0.08 0.08 0.10 -0.04 1.99 2.22 3nodA1 GLU 387 HG2 0.03 0.07 -0.01 -0.04 2.34 2.38 3nodA1 GLU 387 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.96 3nodA1 GLU 388 H 0.07 0.34 0.01 -0.55 8.60 8.47 3nodA1 GLU 388 HA -0.03 0.04 0.64 -0.75 4.29 4.19 3nodA1 GLU 388 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 3nodA1 GLU 388 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 3nodA1 GLU 388 HG2 0.06 0.06 0.17 -0.04 2.34 2.58 3nodA1 GLU 388 HG3 0.07 0.00 -0.04 -0.04 2.34 2.33 3nodA1 VAL 389 H 0.15 0.46 -0.13 -0.55 8.24 8.17 3nodA1 VAL 389 HA 0.39 0.08 0.43 -0.75 4.13 4.28 3nodA1 VAL 389 HB 0.24 0.00 -0.08 -0.04 2.12 2.24 3nodA1 VAL 389 HG13 0.35 -0.01 -0.07 -0.04 0.97 1.21 3nodA1 VAL 389 HG23 0.19 0.08 -0.11 -0.04 0.95 1.07 3nodA1 GLY 390 H 0.17 0.41 -0.38 -0.55 8.43 8.08 3nodA1 GLY 390 HA2 0.18 0.01 0.44 -0.51 4.01 4.13 3nodA1 GLY 390 HA3 0.03 0.09 0.26 -0.51 4.01 3.89 3nodA1 ARG 391 H -0.12 0.43 0.07 -0.55 8.46 8.29 3nodA1 ARG 391 HA -0.19 0.05 0.37 -0.75 4.34 3.81 3nodA1 ARG 391 HB2 -0.11 0.01 0.23 -0.04 1.90 1.99 3nodA1 ARG 391 HB3 -0.14 0.03 -0.03 -0.04 1.80 1.62 3nodA1 ARG 391 HG2 -0.16 -0.03 0.05 -0.04 1.67 1.50 3nodA1 ARG 391 HG3 -0.20 0.10 0.08 -0.04 1.67 1.61 3nodA1 ARG 391 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 3nodA1 ARG 391 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 3nodA1 ARG 392 H -0.19 0.66 -0.10 -0.55 8.46 8.28 3nodA1 ARG 392 HA -0.47 0.06 0.43 -0.75 4.34 3.60 3nodA1 ARG 392 HB2 -0.73 0.08 0.08 -0.04 1.90 1.29 3nodA1 ARG 392 HB3 -2.06 -0.06 0.03 -0.04 1.80 -0.33 3nodA1 ARG 392 HG2 -0.40 -0.03 0.02 -0.04 1.67 1.23 3nodA1 ARG 392 HG3 -0.24 -0.01 0.06 -0.04 1.67 1.44 3nodA1 ARG 392 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 3nodA1 ARG 392 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 3nodA1 MET 393 H -0.07 0.26 -0.68 -0.55 8.47 7.43 3nodA1 MET 393 HA 0.26 0.05 0.63 -0.75 4.52 4.71 3nodA1 MET 393 HB2 0.15 0.12 0.20 -0.04 2.15 2.58 3nodA1 MET 393 HB3 0.22 -0.11 0.07 -0.04 2.03 2.17 3nodA1 MET 393 HG2 0.62 -0.07 0.03 -0.04 2.63 3.16 3nodA1 MET 393 HG3 0.52 0.21 0.05 -0.04 2.56 3.31 3nodA1 MET 393 HE3 0.13 -0.01 -0.06 -0.04 2.10 2.12 3nodA1 GLY 394 H -0.11 0.38 -0.26 -0.55 8.43 7.90 3nodA1 GLY 394 HA2 -0.09 0.08 0.33 -0.51 4.01 3.82 3nodA1 GLY 394 HA3 -0.04 0.07 0.54 -0.51 4.01 4.06 3nodA1 LEU 395 H -0.03 0.22 -0.15 -0.55 8.37 7.87 3nodA1 LEU 395 HA -0.01 0.11 0.33 -0.75 4.35 4.03 3nodA1 LEU 395 HB2 -0.04 -0.03 -0.05 -0.04 1.64 1.48 3nodA1 LEU 395 HB3 0.09 -0.10 -0.00 -0.04 1.64 1.58 3nodA1 LEU 395 HG 0.20 -0.05 0.00 -0.04 1.64 1.76 3nodA1 LEU 395 HD13 0.09 0.02 -0.13 -0.04 0.93 0.87 3nodA1 LEU 395 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.99 3nodA1 GLU 396 H -0.03 0.16 0.09 -0.55 8.60 8.27 3nodA1 GLU 396 HA -0.11 0.16 0.55 -0.75 4.29 4.13 3nodA1 GLU 396 HB2 0.03 -0.02 0.26 -0.04 2.09 2.31 3nodA1 GLU 396 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.06 3nodA1 GLU 396 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 3nodA1 GLU 396 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 3nodA1 THR 397 H -0.47 0.62 0.09 -0.55 8.28 7.97 3nodA1 THR 397 HA -2.22 -0.02 0.22 -0.75 4.39 1.62 3nodA1 THR 397 HB -0.68 0.04 0.04 -0.04 4.32 3.68 3nodA1 THR 397 HG23 -0.90 0.00 0.02 -0.04 1.22 0.30 3nodA1 HIS 398 H -0.14 0.06 -0.58 -0.55 8.41 7.20 3nodA1 HIS 398 HA 0.02 0.22 0.80 -0.75 4.63 4.91 3nodA1 HIS 398 HB2 -0.04 0.00 0.02 -0.04 3.26 3.20 3nodA1 HIS 398 HB3 -0.01 0.02 0.15 -0.04 3.20 3.32 3nodA1 HIS 398 HD2 -0.12 -0.00 -0.05 -0.04 6.97 6.76 3nodA1 HIS 398 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.65 3nodA1 THR 399 H 0.07 0.52 -0.32 -0.55 8.28 8.00 3nodA1 THR 399 HA 0.13 0.17 0.87 -0.75 4.39 4.80 3nodA1 THR 399 HB 0.11 0.05 0.20 -0.04 4.32 4.64 3nodA1 THR 399 HG23 0.09 -0.04 -0.06 -0.04 1.22 1.17 3nodA1 LEU 400 H 0.16 0.26 0.05 -0.55 8.37 8.30 3nodA1 LEU 400 HA 0.20 0.05 0.41 -0.75 4.35 4.25 3nodA1 LEU 400 HB2 0.08 0.00 0.16 -0.04 1.64 1.85 3nodA1 LEU 400 HB3 0.03 0.04 -0.01 -0.04 1.64 1.65 3nodA1 LEU 400 HG 0.04 0.05 0.03 -0.04 1.64 1.72 3nodA1 LEU 400 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 3nodA1 LEU 400 HD23 0.13 0.02 0.00 -0.04 0.89 1.01 3nodA1 ALA 401 H 0.09 0.12 -0.15 -0.55 8.40 7.91 3nodA1 ALA 401 HA 0.04 0.08 0.33 -0.75 4.34 4.04 3nodA1 ALA 401 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 3nodA1 SER 402 H 0.18 0.44 -0.57 -0.55 8.46 7.97 3nodA1 SER 402 HA 0.10 0.15 0.55 -0.75 4.49 4.53 3nodA1 SER 402 HB2 0.14 -0.02 0.15 -0.04 3.95 4.18 3nodA1 SER 402 HB3 0.13 -0.01 0.12 -0.04 3.93 4.13 3nodA1 LEU 403 H 0.07 0.45 -0.22 -0.55 8.37 8.12 3nodA1 LEU 403 HA -0.08 0.02 0.31 -0.75 4.35 3.85 3nodA1 LEU 403 HB2 0.04 0.20 -0.03 -0.04 1.64 1.81 3nodA1 LEU 403 HB3 -0.01 -0.11 0.18 -0.04 1.64 1.66 3nodA1 LEU 403 HG 0.03 0.15 -0.20 -0.04 1.64 1.58 3nodA1 LEU 403 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 3nodA1 LEU 403 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.84 3nodA1 TRP 404 H 0.28 0.18 -0.28 -0.55 7.97 7.61 3nodA1 TRP 404 HA 0.02 0.14 0.36 -0.75 4.62 4.39 3nodA1 TRP 404 HB2 0.01 0.01 -0.09 -0.04 3.23 3.12 3nodA1 TRP 404 HB3 0.01 0.04 -0.09 -0.04 3.23 3.14 3nodA1 TRP 404 HD1 0.00 0.17 -0.03 -0.04 7.22 7.33 3nodA1 TRP 404 HE1 -0.03 0.01 -0.25 -0.04 10.20 9.89 3nodA1 TRP 404 HE3 0.01 -0.07 -0.33 -0.04 7.59 7.16 3nodA1 TRP 404 HZ2 -0.05 0.09 0.01 -0.04 7.44 7.44 3nodA1 TRP 404 HZ3 0.01 0.23 -0.14 -0.04 7.13 7.18 3nodA1 TRP 404 HH2 -0.02 -0.01 -0.10 -0.04 7.19 7.01 3nodA1 LYS 405 H -1.28 0.15 -0.11 -0.55 8.42 6.62 3nodA1 LYS 405 HA -0.57 0.07 0.33 -0.75 4.32 3.39 3nodA1 LYS 405 HB2 -0.62 -0.00 0.05 -0.04 1.87 1.26 3nodA1 LYS 405 HB3 -0.51 0.06 0.02 -0.04 1.79 1.31 3nodA1 LYS 405 HG2 -2.36 0.02 0.00 -0.04 1.46 -0.91 3nodA1 LYS 405 HG3 -2.27 -0.03 0.05 -0.04 1.46 -0.83 3nodA1 LYS 405 HD2 -0.46 0.01 0.01 -0.04 1.69 1.21 3nodA1 LYS 405 HD3 -0.44 0.03 0.00 -0.04 1.68 1.23 3nodA1 LYS 405 HE2 -0.25 0.01 -0.02 -0.04 2.99 2.69 3nodA1 LYS 405 HE3 -0.24 -0.01 -0.00 -0.04 2.99 2.70 3nodA1 ASP 406 H -0.18 0.10 -0.49 -0.55 8.40 7.29 3nodA1 ASP 406 HA -0.08 0.01 0.29 -0.75 4.63 4.10 3nodA1 ASP 406 HB2 -0.03 0.25 0.12 -0.04 2.71 3.01 3nodA1 ASP 406 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 3nodA1 ARG 407 H 0.04 0.37 -0.12 -0.55 8.46 8.20 3nodA1 ARG 407 HA 0.04 0.02 0.47 -0.75 4.34 4.12 3nodA1 ARG 407 HB2 0.15 0.05 0.21 -0.04 1.90 2.27 3nodA1 ARG 407 HB3 0.11 -0.02 0.00 -0.04 1.80 1.85 3nodA1 ARG 407 HG2 0.06 -0.04 0.03 -0.04 1.67 1.68 3nodA1 ARG 407 HG3 0.07 0.12 0.07 -0.04 1.67 1.89 3nodA1 ARG 407 HD2 0.12 -0.01 -0.02 -0.04 3.22 3.27 3nodA1 ARG 407 HD3 0.10 -0.01 -0.00 -0.04 3.22 3.27 3nodA1 ALA 408 H 0.14 0.79 0.01 -0.55 8.40 8.79 3nodA1 ALA 408 HA 0.12 0.04 0.31 -0.75 4.34 4.05 3nodA1 ALA 408 HB3 0.24 -0.01 -0.00 -0.04 1.41 1.60 3nodA1 VAL 409 H 0.01 0.56 -0.05 -0.55 8.24 8.21 3nodA1 VAL 409 HA 0.02 0.00 0.26 -0.75 4.13 3.66 3nodA1 VAL 409 HB -0.04 0.08 0.07 -0.04 2.12 2.19 3nodA1 VAL 409 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.72 3nodA1 VAL 409 HG23 -0.06 0.10 0.09 -0.04 0.95 1.04 3nodA1 THR 410 H -0.00 0.48 -0.30 -0.55 8.28 7.90 3nodA1 THR 410 HA -0.01 -0.07 0.36 -0.75 4.39 3.92 3nodA1 THR 410 HB 0.01 0.21 0.19 -0.04 4.32 4.69 3nodA1 THR 410 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 3nodA1 GLU 411 H -0.02 0.57 -0.13 -0.55 8.60 8.48 3nodA1 GLU 411 HA -0.05 -0.02 0.44 -0.75 4.29 3.90 3nodA1 GLU 411 HB2 -0.13 0.15 0.15 -0.04 2.09 2.22 3nodA1 GLU 411 HB3 -0.30 -0.10 0.06 -0.04 1.99 1.60 3nodA1 GLU 411 HG2 -0.03 0.32 0.09 -0.04 2.34 2.69 3nodA1 GLU 411 HG3 -0.23 -0.02 0.01 -0.04 2.34 2.07 3nodA1 ILE 412 H -0.03 0.56 -0.07 -0.55 8.25 8.16 3nodA1 ILE 412 HA -0.14 0.01 0.40 -0.75 4.18 3.69 3nodA1 ILE 412 HB 0.05 0.15 0.11 -0.04 1.89 2.16 3nodA1 ILE 412 HG12 0.26 -0.03 -0.05 -0.04 1.49 1.63 3nodA1 ILE 412 HG13 0.09 0.18 -0.09 -0.04 1.21 1.35 3nodA1 ILE 412 HG23 0.25 -0.02 -0.05 -0.04 0.93 1.07 3nodA1 ILE 412 HD13 0.14 -0.02 -0.15 -0.04 0.88 0.81 3nodA1 ASN 413 H -0.05 0.68 -0.22 -0.55 8.53 8.39 3nodA1 ASN 413 HA -0.07 -0.09 0.32 -0.75 4.76 4.17 3nodA1 ASN 413 HB2 -0.04 0.30 0.20 -0.04 2.88 3.30 3nodA1 ASN 413 HB3 -0.04 -0.11 -0.04 -0.04 2.79 2.56 3nodA1 ASN 413 HD21 -0.15 -0.05 -0.16 -0.04 7.03 6.63 3nodA1 ASN 413 HD22 -0.06 0.03 -0.15 -0.04 7.74 7.52 3nodA1 VAL 414 H -0.12 0.54 -0.04 -0.55 8.24 8.07 3nodA1 VAL 414 HA -0.09 -0.01 0.49 -0.75 4.13 3.76 3nodA1 VAL 414 HB -0.38 -0.00 -0.02 -0.04 2.12 1.68 3nodA1 VAL 414 HG13 -0.09 -0.01 0.06 -0.04 0.97 0.89 3nodA1 VAL 414 HG23 -0.12 0.09 0.16 -0.04 0.95 1.04 3nodA1 ALA 415 H -0.31 0.55 -0.26 -0.55 8.40 7.83 3nodA1 ALA 415 HA -0.32 0.04 0.37 -0.75 4.34 3.68 3nodA1 ALA 415 HB3 -0.54 0.04 0.01 -0.04 1.41 0.88 3nodA1 VAL 416 H -0.02 0.57 -0.10 -0.55 8.24 8.14 3nodA1 VAL 416 HA 0.18 0.04 0.31 -0.75 4.13 3.91 3nodA1 VAL 416 HB -0.06 0.08 0.18 -0.04 2.12 2.28 3nodA1 VAL 416 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.59 3nodA1 VAL 416 HG23 0.12 0.03 -0.05 -0.04 0.95 1.00 3nodA1 LEU 417 H -0.03 0.55 -0.05 -0.55 8.37 8.29 3nodA1 LEU 417 HA -0.01 -0.00 0.32 -0.75 4.35 3.90 3nodA1 LEU 417 HB2 -0.02 0.08 0.20 -0.04 1.64 1.86 3nodA1 LEU 417 HB3 0.01 0.03 -0.06 -0.04 1.64 1.59 3nodA1 LEU 417 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 3nodA1 LEU 417 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 3nodA1 LEU 417 HD23 0.03 -0.03 0.01 -0.04 0.89 0.87 3nodA1 HIS 418 H 0.05 0.82 -0.13 -0.55 8.41 8.61 3nodA1 HIS 418 HA -0.04 -0.02 0.49 -0.75 4.63 4.31 3nodA1 HIS 418 HB2 -0.15 -0.05 0.18 -0.04 3.26 3.20 3nodA1 HIS 418 HB3 -0.14 0.12 0.30 -0.04 3.20 3.44 3nodA1 HIS 418 HD2 -0.05 -0.03 0.05 -0.04 6.97 6.90 3nodA1 HIS 418 HE1 -0.02 0.01 -0.18 -0.04 7.75 7.52 3nodA1 SER 419 H 0.06 0.82 0.05 -0.55 8.46 8.84 3nodA1 SER 419 HA -0.17 0.00 0.39 -0.75 4.49 3.96 3nodA1 SER 419 HB2 0.14 0.02 0.06 -0.04 3.95 4.13 3nodA1 SER 419 HB3 0.00 0.08 -0.10 -0.04 3.93 3.87 3nodA1 PHE 420 H 0.27 0.54 -0.19 -0.55 8.34 8.41 3nodA1 PHE 420 HA -0.03 0.03 0.49 -0.75 4.62 4.35 3nodA1 PHE 420 HB2 -0.03 -0.00 0.08 -0.04 3.15 3.16 3nodA1 PHE 420 HB3 -0.02 0.22 -0.11 -0.04 3.06 3.11 3nodA1 PHE 420 HD2 -0.00 0.22 -0.12 -0.04 7.28 7.34 3nodA1 PHE 420 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 3nodA1 PHE 420 HZ -0.07 0.11 -0.14 -0.04 7.32 7.19 3nodA1 GLN 421 H 0.07 0.50 -0.12 -0.55 8.47 8.39 3nodA1 GLN 421 HA 0.01 0.02 0.37 -0.75 4.36 4.01 3nodA1 GLN 421 HB2 0.03 0.18 0.22 -0.04 2.15 2.53 3nodA1 GLN 421 HB3 -0.02 0.05 0.22 -0.04 2.02 2.22 3nodA1 GLN 421 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 3nodA1 GLN 421 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 3nodA1 GLN 421 HE21 0.00 -0.08 0.01 -0.04 6.97 6.86 3nodA1 GLN 421 HE22 -0.01 0.03 0.01 -0.04 7.69 7.69 3nodA1 LYS 422 H -0.16 0.79 -0.01 -0.55 8.42 8.49 3nodA1 LYS 422 HA -0.11 -0.03 0.37 -0.75 4.32 3.80 3nodA1 LYS 422 HB2 -0.51 0.01 0.07 -0.04 1.87 1.40 3nodA1 LYS 422 HB3 -0.23 0.07 0.14 -0.04 1.79 1.72 3nodA1 LYS 422 HG2 -0.13 -0.01 -0.07 -0.04 1.46 1.20 3nodA1 LYS 422 HG3 -0.11 -0.01 -0.04 -0.04 1.46 1.26 3nodA1 LYS 422 HD2 -0.10 -0.03 0.00 -0.04 1.69 1.52 3nodA1 LYS 422 HD3 -0.38 -0.01 -0.05 -0.04 1.68 1.20 3nodA1 LYS 422 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 3nodA1 LYS 422 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 3nodA1 GLN 423 H -0.11 0.46 -0.18 -0.55 8.47 8.09 3nodA1 GLN 423 HA -0.08 0.08 0.56 -0.75 4.36 4.17 3nodA1 GLN 423 HB2 -0.16 0.07 0.15 -0.04 2.15 2.17 3nodA1 GLN 423 HB3 -0.10 -0.04 0.19 -0.04 2.02 2.03 3nodA1 GLN 423 HG2 -0.08 -0.05 0.01 -0.04 2.40 2.24 3nodA1 GLN 423 HG3 -0.11 0.01 0.07 -0.04 2.39 2.31 3nodA1 GLN 423 HE21 -0.08 -0.10 0.13 -0.04 6.97 6.88 3nodA1 GLN 423 HE22 -0.09 0.02 0.10 -0.04 7.69 7.68 3nodA1 ASN 424 H -0.05 0.32 -0.83 -0.55 8.53 7.42 3nodA1 ASN 424 HA -0.03 0.05 0.26 -0.75 4.76 4.28 3nodA1 ASN 424 HB2 -0.04 0.03 -0.13 -0.04 2.88 2.70 3nodA1 ASN 424 HB3 -0.04 -0.05 0.20 -0.04 2.79 2.86 3nodA1 ASN 424 HD21 -0.03 -0.08 0.04 -0.04 7.03 6.92 3nodA1 ASN 424 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.60 3nodA1 VAL 425 H -0.01 0.66 -0.07 -0.55 8.24 8.28 3nodA1 VAL 425 HA 0.00 0.19 0.95 -0.75 4.13 4.52 3nodA1 VAL 425 HB -0.12 -0.10 0.10 -0.04 2.12 1.95 3nodA1 VAL 425 HG13 0.12 0.01 -0.02 -0.04 0.97 1.05 3nodA1 VAL 425 HG23 -0.17 0.01 -0.17 -0.04 0.95 0.58 3nodA1 THR 426 H 0.00 0.64 0.32 -0.55 8.28 8.70 3nodA1 THR 426 HA -0.12 -0.03 0.36 -0.75 4.39 3.85 3nodA1 THR 426 HB -0.11 -0.04 0.13 -0.04 4.32 4.27 3nodA1 THR 426 HG23 -0.95 -0.01 -0.04 -0.04 1.22 0.18 3nodA1 ILE 427 H -0.15 0.28 0.24 -0.55 8.25 8.07 3nodA1 ILE 427 HA 0.04 0.22 0.37 -0.75 4.18 4.06 3nodA1 ILE 427 HB -0.10 0.28 -0.21 -0.04 1.89 1.82 3nodA1 ILE 427 HG12 -0.15 -0.23 -0.14 -0.04 1.49 0.93 3nodA1 ILE 427 HG13 -0.20 0.09 -0.16 -0.04 1.21 0.90 3nodA1 ILE 427 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.65 3nodA1 ILE 427 HD13 -0.99 -0.02 -0.17 -0.04 0.88 -0.34 3nodA1 MET 428 H 0.08 0.38 0.23 -0.55 8.47 8.61 3nodA1 MET 428 HA 0.04 0.13 0.90 -0.75 4.52 4.84 3nodA1 MET 428 HB2 0.22 0.10 -0.14 -0.04 2.15 2.30 3nodA1 MET 428 HB3 0.24 0.00 0.13 -0.04 2.03 2.36 3nodA1 MET 428 HG2 0.13 0.03 -0.10 -0.04 2.63 2.65 3nodA1 MET 428 HG3 0.10 -0.04 0.06 -0.04 2.56 2.64 3nodA1 MET 428 HE3 0.12 0.01 -0.05 -0.04 2.10 2.14 3nodA1 ASP 429 H 0.05 0.21 0.16 -0.55 8.40 8.27 3nodA1 ASP 429 HA 0.10 -0.00 0.62 -0.75 4.63 4.59 3nodA1 ASP 429 HB2 0.17 -0.03 0.15 -0.04 2.71 2.97 3nodA1 ASP 429 HB3 0.07 0.15 0.16 -0.04 2.70 3.03 3nodA1 HIS 430 H 0.60 0.11 0.20 -0.55 8.41 8.78 3nodA1 HIS 430 HA -0.06 0.17 0.40 -0.75 4.63 4.38 3nodA1 HIS 430 HB2 -0.20 0.15 0.12 -0.04 3.26 3.30 3nodA1 HIS 430 HB3 -0.13 -0.06 0.16 -0.04 3.20 3.12 3nodA1 HIS 430 HD2 -0.29 0.24 -0.01 -0.04 6.97 6.86 3nodA1 HIS 430 HE1 0.05 0.04 0.01 -0.04 7.75 7.81 3nodA1 HIS 431 H -0.23 0.03 -0.19 -0.55 8.41 7.47 3nodA1 HIS 431 HA -0.15 0.16 0.49 -0.75 4.63 4.38 3nodA1 HIS 431 HB2 -0.14 -0.08 0.11 -0.04 3.26 3.12 3nodA1 HIS 431 HB3 -0.11 0.11 0.01 -0.04 3.20 3.16 3nodA1 HIS 431 HD2 -0.44 -0.10 0.04 -0.04 6.97 6.43 3nodA1 HIS 431 HE1 -0.14 0.03 -0.04 -0.04 7.75 7.56 3nodA1 THR 432 H 0.08 0.07 -0.03 -0.55 8.28 7.85 3nodA1 THR 432 HA 0.05 0.08 0.40 -0.75 4.39 4.18 3nodA1 THR 432 HB 0.06 0.09 0.05 -0.04 4.32 4.47 3nodA1 THR 432 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 3nodA1 ALA 433 H 0.06 0.22 -0.55 -0.55 8.40 7.58 3nodA1 ALA 433 HA 0.11 0.07 0.37 -0.75 4.34 4.14 3nodA1 ALA 433 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 3nodA1 SER 434 H 0.02 0.47 0.02 -0.55 8.46 8.42 3nodA1 SER 434 HA 0.09 0.08 0.50 -0.75 4.49 4.40 3nodA1 SER 434 HB2 -0.01 0.07 0.28 -0.04 3.95 4.25 3nodA1 SER 434 HB3 0.01 -0.16 0.14 -0.04 3.93 3.88 3nodA1 GLU 435 H 0.06 0.55 -0.06 -0.55 8.60 8.60 3nodA1 GLU 435 HA 0.06 0.01 0.41 -0.75 4.29 4.03 3nodA1 GLU 435 HB2 0.06 0.08 0.13 -0.04 2.09 2.32 3nodA1 GLU 435 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 3nodA1 GLU 435 HG2 0.05 -0.03 0.07 -0.04 2.34 2.39 3nodA1 GLU 435 HG3 0.05 0.21 0.05 -0.04 2.34 2.61 3nodA1 SER 436 H 0.09 0.43 -0.29 -0.55 8.46 8.15 3nodA1 SER 436 HA 0.07 0.02 0.47 -0.75 4.49 4.29 3nodA1 SER 436 HB2 0.09 -0.05 0.07 -0.04 3.95 4.03 3nodA1 SER 436 HB3 0.09 0.04 0.14 -0.04 3.93 4.16 3nodA1 PHE 437 H 0.22 0.44 -0.06 -0.55 8.34 8.39 3nodA1 PHE 437 HA 0.07 0.03 0.51 -0.75 4.62 4.48 3nodA1 PHE 437 HB2 0.01 0.12 0.20 -0.04 3.15 3.45 3nodA1 PHE 437 HB3 0.02 0.03 0.18 -0.04 3.06 3.25 3nodA1 PHE 437 HD2 0.00 0.02 -0.05 -0.04 7.28 7.22 3nodA1 PHE 437 HE2 0.05 0.06 -0.06 -0.04 7.38 7.39 3nodA1 PHE 437 HZ 0.06 0.09 -0.09 -0.04 7.32 7.34 3nodA1 MET 438 H 0.13 0.57 -0.16 -0.55 8.47 8.46 3nodA1 MET 438 HA -0.03 0.02 0.40 -0.75 4.52 4.16 3nodA1 MET 438 HB2 0.05 0.21 0.18 -0.04 2.15 2.55 3nodA1 MET 438 HB3 0.02 -0.04 -0.00 -0.04 2.03 1.97 3nodA1 MET 438 HG2 0.13 0.12 -0.00 -0.04 2.63 2.84 3nodA1 MET 438 HG3 0.07 -0.08 -0.04 -0.04 2.56 2.47 3nodA1 MET 438 HE3 0.23 0.00 -0.12 -0.04 2.10 2.17 3nodA1 LYS 439 H 0.02 0.38 -0.22 -0.55 8.42 8.04 3nodA1 LYS 439 HA -0.02 -0.02 0.41 -0.75 4.32 3.94 3nodA1 LYS 439 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 3nodA1 LYS 439 HB3 0.04 0.19 0.19 -0.04 1.79 2.17 3nodA1 LYS 439 HG2 0.03 -0.03 0.01 -0.04 1.46 1.44 3nodA1 LYS 439 HG3 0.03 0.01 -0.10 -0.04 1.46 1.35 3nodA1 LYS 439 HD2 -0.00 -0.03 0.10 -0.04 1.69 1.72 3nodA1 LYS 439 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 3nodA1 LYS 439 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3nodA1 LYS 439 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3nodA1 HIS 440 H -0.03 0.38 -0.30 -0.55 8.41 7.92 3nodA1 HIS 440 HA -0.09 0.00 0.44 -0.75 4.63 4.23 3nodA1 HIS 440 HB2 -0.13 -0.04 0.11 -0.04 3.26 3.17 3nodA1 HIS 440 HB3 -0.60 0.21 0.22 -0.04 3.20 2.99 3nodA1 HIS 440 HD2 -0.30 0.04 -0.12 -0.04 6.97 6.55 3nodA1 HIS 440 HE1 -0.38 -0.03 0.03 -0.04 7.75 7.33 3nodA1 MET 441 H -0.43 0.59 -0.02 -0.55 8.47 8.06 3nodA1 MET 441 HA -0.26 0.05 0.38 -0.75 4.52 3.93 3nodA1 MET 441 HB2 -0.22 0.13 0.16 -0.04 2.15 2.18 3nodA1 MET 441 HB3 -0.19 -0.05 -0.06 -0.04 2.03 1.69 3nodA1 MET 441 HG2 -0.11 0.02 -0.00 -0.04 2.63 2.49 3nodA1 MET 441 HG3 -0.68 0.07 0.02 -0.04 2.56 1.94 3nodA1 MET 441 HE3 0.07 0.03 -0.02 -0.04 2.10 2.14 3nodA1 GLN 442 H -0.13 0.50 -0.19 -0.55 8.47 8.10 3nodA1 GLN 442 HA -0.06 -0.04 0.36 -0.75 4.36 3.87 3nodA1 GLN 442 HB2 -0.05 0.17 0.15 -0.04 2.15 2.38 3nodA1 GLN 442 HB3 -0.03 -0.07 0.04 -0.04 2.02 1.92 3nodA1 GLN 442 HG2 -0.05 -0.07 0.04 -0.04 2.40 2.27 3nodA1 GLN 442 HG3 -0.07 0.24 0.11 -0.04 2.39 2.62 3nodA1 GLN 442 HE21 -0.00 -0.06 -0.10 -0.04 6.97 6.76 3nodA1 GLN 442 HE22 -0.02 0.02 -0.12 -0.04 7.69 7.53 3nodA1 ASN 443 H -0.11 0.48 -0.28 -0.55 8.53 8.07 3nodA1 ASN 443 HA -0.04 -0.01 0.51 -0.75 4.76 4.47 3nodA1 ASN 443 HB2 -0.10 0.19 0.21 -0.04 2.88 3.14 3nodA1 ASN 443 HB3 -0.01 -0.08 0.06 -0.04 2.79 2.72 3nodA1 ASN 443 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.91 3nodA1 ASN 443 HD22 0.09 -0.01 0.03 -0.04 7.74 7.81 3nodA1 GLU 444 H -0.28 0.66 0.07 -0.55 8.60 8.51 3nodA1 GLU 444 HA -0.26 -0.04 0.51 -0.75 4.29 3.73 3nodA1 GLU 444 HB2 -0.68 0.09 0.10 -0.04 2.09 1.56 3nodA1 GLU 444 HB3 -0.18 -0.01 0.14 -0.04 1.99 1.89 3nodA1 GLU 444 HG2 -0.32 -0.04 0.11 -0.04 2.34 2.05 3nodA1 GLU 444 HG3 -0.29 0.19 0.14 -0.04 2.34 2.35 3nodA1 TYR 445 H 0.14 0.85 0.03 -0.55 8.29 8.76 3nodA1 TYR 445 HA -0.07 -0.10 0.40 -0.75 4.56 4.03 3nodA1 TYR 445 HB2 -0.07 0.10 0.03 -0.04 3.06 3.07 3nodA1 TYR 445 HB3 -0.04 -0.01 -0.15 -0.04 2.98 2.73 3nodA1 TYR 445 HD2 -0.06 0.06 -0.13 -0.04 7.15 6.98 3nodA1 TYR 445 HE2 0.00 0.04 -0.09 -0.04 6.85 6.76 3nodA1 ARG 446 H 0.05 0.36 -0.16 -0.55 8.46 8.15 3nodA1 ARG 446 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 3nodA1 ARG 446 HB2 0.01 -0.07 0.15 -0.04 1.90 1.94 3nodA1 ARG 446 HB3 -0.01 0.17 0.22 -0.04 1.80 2.14 3nodA1 ARG 446 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 3nodA1 ARG 446 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 3nodA1 ARG 446 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 3nodA1 ARG 446 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 3nodA1 ALA 447 H -0.05 0.46 -0.32 -0.55 8.40 7.95 3nodA1 ALA 447 HA -0.04 -0.01 0.45 -0.75 4.34 3.98 3nodA1 ALA 447 HB3 -0.08 -0.03 0.18 -0.04 1.41 1.44 3nodA1 ARG 448 H -0.14 0.30 0.20 -0.55 8.46 8.27 3nodA1 ARG 448 HA -0.08 0.17 0.76 -0.75 4.34 4.43 3nodA1 ARG 448 HB2 -0.10 -0.04 0.12 -0.04 1.90 1.83 3nodA1 ARG 448 HB3 -0.12 -0.04 0.07 -0.04 1.80 1.67 3nodA1 ARG 448 HG2 -0.22 0.09 0.19 -0.04 1.67 1.70 3nodA1 ARG 448 HG3 -0.19 -0.02 -0.06 -0.04 1.67 1.36 3nodA1 ARG 448 HD2 -0.15 -0.04 -0.01 -0.04 3.22 2.98 3nodA1 ARG 448 HD3 -0.27 -0.04 0.02 -0.04 3.22 2.89 3nodA1 GLY 449 H -0.15 0.34 -0.06 -0.55 8.43 8.02 3nodA1 GLY 449 HA2 -0.13 0.15 0.34 -0.51 4.01 3.86 3nodA1 GLY 449 HA3 -0.13 0.07 0.72 -0.51 4.01 4.16 3nodA1 GLY 450 H -0.42 0.37 -0.01 -0.55 8.43 7.82 3nodA1 GLY 450 HA2 -1.45 0.02 0.34 -0.51 4.01 2.41 3nodA1 GLY 450 HA3 -0.31 0.04 0.26 -0.51 4.01 3.50 3nodA1 CYS 451 H -0.02 0.11 -0.07 -0.55 8.50 7.98 3nodA1 CYS 451 HA -0.11 0.17 0.36 -0.75 4.58 4.25 3nodA1 CYS 451 HB2 -0.08 0.14 0.06 -0.04 2.97 3.05 3nodA1 CYS 451 HB3 0.30 -0.12 -0.06 -0.04 2.97 3.06 3nodA1 PRO 452 HA -0.75 0.06 0.59 -0.51 4.44 3.84 3nodA1 PRO 452 HB2 -0.27 0.02 0.12 -0.04 2.28 2.11 3nodA1 PRO 452 HB3 -0.92 0.06 0.22 -0.04 2.02 1.34 3nodA1 PRO 452 HG2 -0.11 0.06 0.05 -0.04 2.03 1.99 3nodA1 PRO 452 HG3 -0.11 0.06 0.14 -0.04 2.03 2.08 3nodA1 PRO 452 HD2 -0.12 0.18 0.15 -0.04 3.68 3.84 3nodA1 PRO 452 HD3 -0.14 0.06 0.09 -0.04 3.65 3.61 3nodA1 ALA 453 H -0.07 0.73 0.43 -0.55 8.40 8.95 3nodA1 ALA 453 HA 0.05 0.26 0.97 -0.75 4.34 4.86 3nodA1 ALA 453 HB3 0.20 -0.01 -0.11 -0.04 1.41 1.45 3nodA1 ASP 454 H 0.04 0.84 0.18 -0.55 8.40 8.91 3nodA1 ASP 454 HA 0.12 0.08 0.74 -0.75 4.63 4.82 3nodA1 ASP 454 HB2 -0.00 0.03 -0.13 -0.04 2.71 2.57 3nodA1 ASP 454 HB3 0.09 0.04 0.11 -0.04 2.70 2.89 3nodA1 TRP 455 H 0.31 0.29 -0.00 -0.55 7.97 8.01 3nodA1 TRP 455 HA 0.00 0.10 0.28 -0.75 4.62 4.25 3nodA1 TRP 455 HB2 0.00 0.08 0.10 -0.04 3.23 3.38 3nodA1 TRP 455 HB3 -0.01 -0.09 0.11 -0.04 3.23 3.20 3nodA1 TRP 455 HD1 -0.04 0.26 0.09 -0.04 7.22 7.50 3nodA1 TRP 455 HE1 -0.24 0.37 0.18 -0.04 10.20 10.47 3nodA1 TRP 455 HE3 -0.03 -0.02 -0.41 -0.04 7.59 7.08 3nodA1 TRP 455 HZ2 -1.52 -0.01 0.00 -0.04 7.44 5.88 3nodA1 TRP 455 HZ3 -0.06 -0.02 -0.09 -0.04 7.13 6.93 3nodA1 TRP 455 HH2 -0.22 -0.08 -0.06 -0.04 7.19 6.79 3nodA1 ILE 456 H 0.43 0.08 -0.16 -0.55 8.25 8.05 3nodA1 ILE 456 HA 0.43 0.02 0.23 -0.75 4.18 4.11 3nodA1 ILE 456 HB 0.36 0.03 -0.00 -0.04 1.89 2.23 3nodA1 ILE 456 HG12 0.37 -0.02 -0.02 -0.04 1.49 1.78 3nodA1 ILE 456 HG13 0.28 -0.07 -0.01 -0.04 1.21 1.37 3nodA1 ILE 456 HG23 0.24 0.02 -0.12 -0.04 0.93 1.03 3nodA1 ILE 456 HD13 0.16 0.07 -0.23 -0.04 0.88 0.85 3nodA1 TRP 457 H 0.36 0.10 -0.48 -0.55 7.97 7.41 3nodA1 TRP 457 HA -0.07 0.11 0.67 -0.75 4.62 4.57 3nodA1 TRP 457 HB2 -0.03 -0.00 0.12 -0.04 3.23 3.27 3nodA1 TRP 457 HB3 -0.07 0.09 0.01 -0.04 3.23 3.22 3nodA1 TRP 457 HD1 0.02 -0.09 -0.18 -0.04 7.22 6.93 3nodA1 TRP 457 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.12 3nodA1 TRP 457 HE3 -0.05 0.22 0.06 -0.04 7.59 7.78 3nodA1 TRP 457 HZ2 -0.06 -0.04 -0.01 -0.04 7.44 7.29 3nodA1 TRP 457 HZ3 -0.04 -0.04 -0.01 -0.04 7.13 6.99 3nodA1 TRP 457 HH2 -0.02 -0.05 -0.02 -0.04 7.19 7.07 3nodA1 LEU 458 H 0.01 0.65 0.08 -0.55 8.37 8.56 3nodA1 LEU 458 HA -0.18 -0.03 0.24 -0.75 4.35 3.62 3nodA1 LEU 458 HB2 -0.24 0.01 -0.06 -0.04 1.64 1.31 3nodA1 LEU 458 HB3 -0.43 -0.10 -0.08 -0.04 1.64 0.99 3nodA1 LEU 458 HG -0.08 0.14 -0.00 -0.04 1.64 1.65 3nodA1 LEU 458 HD13 -0.22 -0.01 -0.17 -0.04 0.93 0.49 3nodA1 LEU 458 HD23 -0.48 0.01 -0.36 -0.04 0.89 0.01 3nodA1 VAL 459 H -0.46 0.50 -0.34 -0.55 8.24 7.39 3nodA1 VAL 459 HA -0.38 0.01 0.57 -0.75 4.13 3.58 3nodA1 VAL 459 HB -0.88 0.06 -0.01 -0.04 2.12 1.25 3nodA1 VAL 459 HG13 -0.27 0.01 -0.14 -0.04 0.97 0.53 3nodA1 VAL 459 HG23 -1.74 -0.01 -0.18 -0.04 0.95 -1.02 3nodA1 PRO 460 HA -0.17 0.07 0.38 -0.51 4.44 4.21 3nodA1 PRO 460 HB2 -0.05 0.15 0.02 -0.04 2.28 2.36 3nodA1 PRO 460 HB3 -0.05 -0.15 0.12 -0.04 2.02 1.90 3nodA1 PRO 460 HG2 -0.10 -0.02 0.09 -0.04 2.03 1.96 3nodA1 PRO 460 HG3 -0.09 0.04 0.14 -0.04 2.03 2.08 3nodA1 PRO 460 HD2 -0.17 0.04 0.20 -0.04 3.68 3.70 3nodA1 PRO 460 HD3 -0.20 0.37 0.37 -0.04 3.65 4.16 3nodA1 PRO 461 HA -0.13 0.18 0.45 -0.51 4.44 4.43 3nodA1 PRO 461 HB2 -0.14 -0.03 0.03 -0.04 2.28 2.09 3nodA1 PRO 461 HB3 -0.19 0.10 0.10 -0.04 2.02 2.00 3nodA1 PRO 461 HG2 -0.21 -0.07 -0.02 -0.04 2.03 1.68 3nodA1 PRO 461 HG3 -0.20 0.02 -0.02 -0.04 2.03 1.79 3nodA1 PRO 461 HD2 -0.20 -0.03 0.19 -0.04 3.68 3.59 3nodA1 PRO 461 HD3 -0.21 0.27 0.14 -0.04 3.65 3.80 3nodA1 VAL 462 H -0.12 0.18 -0.58 -0.55 8.24 7.17 3nodA1 VAL 462 HA -0.06 0.15 0.61 -0.75 4.13 4.07 3nodA1 VAL 462 HB -0.04 -0.02 0.01 -0.04 2.12 2.02 3nodA1 VAL 462 HG13 -0.10 0.00 -0.20 -0.04 0.97 0.63 3nodA1 VAL 462 HG23 -0.17 -0.02 -0.15 -0.04 0.95 0.57 3nodA1 SER 463 H -0.02 0.16 0.08 -0.55 8.46 8.13 3nodA1 SER 463 HA -0.03 0.02 0.29 -0.75 4.49 4.02 3nodA1 SER 463 HB2 0.05 0.18 -0.12 -0.04 3.95 4.02 3nodA1 SER 463 HB3 0.05 -0.01 0.13 -0.04 3.93 4.06 3nodA1 GLY 464 H -0.05 0.07 -0.26 -0.55 8.43 7.64 3nodA1 GLY 464 HA2 -0.05 0.19 0.24 -0.51 4.01 3.87 3nodA1 GLY 464 HA3 0.04 0.08 0.25 -0.51 4.01 3.86 3nodA1 SER 465 H -0.51 0.07 -0.06 -0.55 8.46 7.41 3nodA1 SER 465 HA -0.93 0.14 0.29 -0.75 4.49 3.24 3nodA1 SER 465 HB2 -0.19 0.06 0.03 -0.04 3.95 3.82 3nodA1 SER 465 HB3 -1.40 0.02 0.04 -0.04 3.93 2.55 3nodA1 ILE 466 H -0.13 0.09 -0.69 -0.55 8.25 6.97 3nodA1 ILE 466 HA 0.01 0.05 0.43 -0.75 4.18 3.92 3nodA1 ILE 466 HB 0.04 0.18 0.05 -0.04 1.89 2.12 3nodA1 ILE 466 HG12 -0.03 -0.15 -0.06 -0.04 1.49 1.21 3nodA1 ILE 466 HG13 0.03 -0.03 0.01 -0.04 1.21 1.18 3nodA1 ILE 466 HG23 0.11 -0.02 0.02 -0.04 0.93 0.99 3nodA1 ILE 466 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3nodA1 THR 467 H -0.12 0.48 -0.18 -0.55 8.28 7.92 3nodA1 THR 467 HA -0.02 0.07 0.63 -0.75 4.39 4.31 3nodA1 THR 467 HB -0.10 0.40 0.28 -0.04 4.32 4.86 3nodA1 THR 467 HG23 -0.08 -0.08 0.01 -0.04 1.22 1.03 3nodA1 PRO 468 HA 0.13 0.13 0.44 -0.51 4.44 4.63 3nodA1 PRO 468 HB2 0.08 0.03 -0.03 -0.04 2.28 2.31 3nodA1 PRO 468 HB3 0.09 0.06 0.04 -0.04 2.02 2.16 3nodA1 PRO 468 HG2 0.06 0.01 0.02 -0.04 2.03 2.08 3nodA1 PRO 468 HG3 0.07 0.09 0.06 -0.04 2.03 2.21 3nodA1 PRO 468 HD2 0.02 0.02 0.19 -0.04 3.68 3.87 3nodA1 PRO 468 HD3 0.04 0.20 0.28 -0.04 3.65 4.13 3nodA1 VAL 469 H 0.01 0.10 -0.15 -0.55 8.24 7.66 3nodA1 VAL 469 HA 0.10 0.12 0.30 -0.75 4.13 3.90 3nodA1 VAL 469 HB -0.02 0.06 -0.03 -0.04 2.12 2.08 3nodA1 VAL 469 HG13 0.07 -0.01 0.03 -0.04 0.97 1.02 3nodA1 VAL 469 HG23 -0.27 0.04 -0.31 -0.04 0.95 0.36 3nodA1 PHE 470 H 0.01 0.21 -0.55 -0.55 8.34 7.46 3nodA1 PHE 470 HA -0.00 0.05 0.35 -0.75 4.62 4.26 3nodA1 PHE 470 HB2 -0.19 0.08 -0.23 -0.04 3.15 2.76 3nodA1 PHE 470 HB3 -0.49 0.19 -0.04 -0.04 3.06 2.68 3nodA1 PHE 470 HD2 0.09 0.04 -0.32 -0.04 7.28 7.04 3nodA1 PHE 470 HE2 0.26 -0.01 -0.07 -0.04 7.38 7.52 3nodA1 PHE 470 HZ 0.17 -0.01 -0.05 -0.04 7.32 7.39 3nodA1 HIS 471 H 0.03 0.27 -0.28 -0.55 8.41 7.89 3nodA1 HIS 471 HA 0.27 0.06 0.47 -0.75 4.63 4.68 3nodA1 HIS 471 HB2 0.16 0.10 0.07 -0.04 3.26 3.55 3nodA1 HIS 471 HB3 0.16 -0.06 0.15 -0.04 3.20 3.40 3nodA1 HIS 471 HD2 0.10 -0.04 -0.00 -0.04 6.97 6.99 3nodA1 HIS 471 HE1 -0.07 -0.14 0.01 -0.04 7.75 7.51 3nodA1 GLN 472 H 0.31 0.37 -0.89 -0.55 8.47 7.71 3nodA1 GLN 472 HA 0.14 0.08 0.92 -0.75 4.36 4.75 3nodA1 GLN 472 HB2 0.14 -0.00 -0.11 -0.04 2.15 2.14 3nodA1 GLN 472 HB3 0.19 0.09 0.08 -0.04 2.02 2.34 3nodA1 GLN 472 HG2 0.12 -0.08 -0.10 -0.04 2.40 2.31 3nodA1 GLN 472 HG3 0.14 0.12 -0.36 -0.04 2.39 2.24 3nodA1 GLN 472 HE21 -0.03 -0.10 0.05 -0.04 6.97 6.85 3nodA1 GLN 472 HE22 0.04 0.50 0.09 -0.04 7.69 8.28 3nodA1 GLU 473 H 0.07 0.11 0.10 -0.55 8.60 8.34 3nodA1 GLU 473 HA 0.03 0.07 0.59 -0.75 4.29 4.23 3nodA1 GLU 473 HB2 0.03 -0.01 0.08 -0.04 2.09 2.14 3nodA1 GLU 473 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 3nodA1 GLU 473 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 3nodA1 GLU 473 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 3nodA1 MET 474 H 0.08 0.20 0.20 -0.55 8.47 8.40 3nodA1 MET 474 HA 0.14 0.11 0.69 -0.75 4.52 4.71 3nodA1 MET 474 HB2 0.18 0.09 0.00 -0.04 2.15 2.38 3nodA1 MET 474 HB3 0.19 0.11 -0.19 -0.04 2.03 2.10 3nodA1 MET 474 HG2 0.32 0.05 -0.09 -0.04 2.63 2.88 3nodA1 MET 474 HG3 0.25 -0.10 -0.10 -0.04 2.56 2.57 3nodA1 MET 474 HE3 0.25 0.04 -0.18 -0.04 2.10 2.17 3nodA1 LEU 475 H 0.20 0.22 0.19 -0.55 8.37 8.43 3nodA1 LEU 475 HA 0.14 0.10 0.88 -0.75 4.35 4.72 3nodA1 LEU 475 HB2 0.35 0.02 0.13 -0.04 1.64 2.10 3nodA1 LEU 475 HB3 0.48 0.02 -0.08 -0.04 1.64 2.01 3nodA1 LEU 475 HG 0.13 0.01 -0.00 -0.04 1.64 1.73 3nodA1 LEU 475 HD13 0.10 0.02 -0.17 -0.04 0.93 0.83 3nodA1 LEU 475 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 3nodA1 ASN 476 H 0.12 0.15 0.15 -0.55 8.53 8.39 3nodA1 ASN 476 HA -0.06 0.10 0.80 -0.75 4.76 4.84 3nodA1 ASN 476 HB2 0.07 0.09 0.04 -0.04 2.88 3.04 3nodA1 ASN 476 HB3 0.06 -0.07 0.21 -0.04 2.79 2.95 3nodA1 ASN 476 HD21 -0.00 0.06 -0.09 -0.04 7.03 6.96 3nodA1 ASN 476 HD22 0.04 -0.07 0.00 -0.04 7.74 7.67 3nodA1 TYR 477 H -0.48 0.25 0.09 -0.55 8.29 7.60 3nodA1 TYR 477 HA -0.02 0.16 0.93 -0.75 4.56 4.87 3nodA1 TYR 477 HB2 -0.03 0.08 -0.07 -0.04 3.06 3.00 3nodA1 TYR 477 HB3 -0.01 -0.01 -0.15 -0.04 2.98 2.77 3nodA1 TYR 477 HD2 -0.00 -0.03 -0.35 -0.04 7.15 6.73 3nodA1 TYR 477 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3nodA1 VAL 478 H 0.00 0.12 0.12 -0.55 8.24 7.93 3nodA1 VAL 478 HA -0.28 0.16 0.72 -0.75 4.13 3.97 3nodA1 VAL 478 HB -0.22 -0.07 0.17 -0.04 2.12 1.96 3nodA1 VAL 478 HG13 -1.12 0.04 -0.11 -0.04 0.97 -0.26 3nodA1 VAL 478 HG23 -0.35 0.03 0.00 -0.04 0.95 0.59 3nodA1 LEU 479 H 0.02 0.23 0.16 -0.55 8.37 8.23 3nodA1 LEU 479 HA 0.03 0.12 0.75 -0.75 4.35 4.50 3nodA1 LEU 479 HB2 0.11 0.12 0.05 -0.04 1.64 1.88 3nodA1 LEU 479 HB3 0.07 -0.11 0.16 -0.04 1.64 1.72 3nodA1 LEU 479 HG 0.21 0.06 -0.11 -0.04 1.64 1.75 3nodA1 LEU 479 HD13 0.11 0.01 -0.05 -0.04 0.93 0.95 3nodA1 LEU 479 HD23 0.15 0.00 -0.17 -0.04 0.89 0.84 3nodA1 SER 480 H 0.07 0.26 0.11 -0.55 8.46 8.36 3nodA1 SER 480 HA 0.13 0.07 0.37 -0.75 4.49 4.31 3nodA1 SER 480 HB2 0.03 0.09 -0.21 -0.04 3.95 3.82 3nodA1 SER 480 HB3 0.06 -0.04 -0.01 -0.04 3.93 3.90 3nodA1 PRO 481 HA 0.08 0.09 0.40 -0.51 4.44 4.50 3nodA1 PRO 481 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 3nodA1 PRO 481 HB3 0.01 -0.14 0.22 -0.04 2.02 2.08 3nodA1 PRO 481 HG2 -0.03 0.00 -0.19 -0.04 2.03 1.77 3nodA1 PRO 481 HG3 0.08 0.05 0.15 -0.04 2.03 2.28 3nodA1 PRO 481 HD2 0.12 0.18 0.44 -0.04 3.68 4.38 3nodA1 PRO 481 HD3 0.29 -0.03 0.19 -0.04 3.65 4.05 3nodA1 PHE 482 H 0.06 0.45 0.31 -0.55 8.34 8.61 3nodA1 PHE 482 HA -0.23 0.19 0.69 -0.75 4.62 4.51 3nodA1 PHE 482 HB2 -0.05 0.21 -0.52 -0.04 3.15 2.75 3nodA1 PHE 482 HB3 0.11 -0.09 -0.08 -0.04 3.06 2.95 3nodA1 PHE 482 HD2 -0.75 -0.02 -0.25 -0.04 7.28 6.22 3nodA1 PHE 482 HE2 -0.35 0.07 0.06 -0.04 7.38 7.12 3nodA1 PHE 482 HZ -0.22 -0.09 0.00 -0.04 7.32 6.98 3nodA1 TYR 483 H -0.82 0.26 0.04 -0.55 8.29 7.22 3nodA1 TYR 483 HA -0.01 0.29 0.81 -0.75 4.56 4.90 3nodA1 TYR 483 HB2 -0.45 -0.03 0.13 -0.04 3.06 2.66 3nodA1 TYR 483 HB3 -0.20 0.00 -0.05 -0.04 2.98 2.68 3nodA1 TYR 483 HD2 -0.21 0.08 -0.26 -0.04 7.15 6.72 3nodA1 TYR 483 HE2 -0.13 -0.01 -0.25 -0.04 6.85 6.42 3nodA1 TYR 484 H 0.46 0.55 0.24 -0.55 8.29 9.00 3nodA1 TYR 484 HA 0.31 0.14 0.73 -0.75 4.56 4.98 3nodA1 TYR 484 HB2 0.14 -0.02 0.07 -0.04 3.06 3.21 3nodA1 TYR 484 HB3 0.16 0.03 0.02 -0.04 2.98 3.15 3nodA1 TYR 484 HD2 0.17 0.04 -0.42 -0.04 7.15 6.91 3nodA1 TYR 484 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 3nodA1 TYR 485 H 0.46 0.63 0.37 -0.55 8.29 9.21 3nodA1 TYR 485 HA 0.04 0.08 0.56 -0.75 4.56 4.50 3nodA1 TYR 485 HB2 0.05 0.02 -0.07 -0.04 3.06 3.02 3nodA1 TYR 485 HB3 0.01 -0.08 0.05 -0.04 2.98 2.92 3nodA1 TYR 485 HD2 -0.02 0.08 0.04 -0.04 7.15 7.21 3nodA1 TYR 485 HE2 -0.17 -0.04 -0.02 -0.04 6.85 6.59 3nodA1 GLN 486 H 0.14 0.26 0.13 -0.55 8.47 8.46 3nodA1 GLN 486 HA 0.06 -0.10 0.30 -0.75 4.36 3.87 3nodA1 GLN 486 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 3nodA1 GLN 486 HB3 0.06 0.20 0.04 -0.04 2.02 2.28 3nodA1 GLN 486 HG2 0.03 0.04 -0.15 -0.04 2.40 2.28 3nodA1 GLN 486 HG3 -0.03 -0.02 -0.11 -0.04 2.39 2.19 3nodA1 GLN 486 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.85 3nodA1 GLN 486 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.55 3nodA1 ILE 487 H -0.04 0.11 -0.00 -0.55 8.25 7.76 3nodA1 ILE 487 HA -0.12 -0.04 0.42 -0.75 4.18 3.70 3nodA1 ILE 487 HB -0.11 0.04 0.04 -0.04 1.89 1.82 3nodA1 ILE 487 HG12 -0.05 0.00 -0.01 -0.04 1.49 1.39 3nodA1 ILE 487 HG13 -0.04 -0.05 0.03 -0.04 1.21 1.11 3nodA1 ILE 487 HG23 -0.16 0.02 -0.15 -0.04 0.93 0.59 3nodA1 ILE 487 HD13 -0.04 0.01 0.01 -0.04 0.88 0.81 3nodA1 GLU 488 H -0.32 0.04 0.17 -0.55 8.60 7.95 3nodA1 GLU 488 HA -0.63 0.21 0.43 -0.75 4.29 3.54 3nodA1 GLU 488 HB2 -1.03 -0.07 0.17 -0.04 2.09 1.12 3nodA1 GLU 488 HB3 -2.59 -0.02 0.06 -0.04 1.99 -0.60 3nodA1 GLU 488 HG2 -0.37 0.12 0.10 -0.04 2.34 2.15 3nodA1 GLU 488 HG3 -0.30 -0.03 0.15 -0.04 2.34 2.12 3nodA1 PRO 489 HA -0.41 0.09 0.28 -0.51 4.44 3.89 3nodA1 PRO 489 HB2 -1.63 0.01 -0.13 -0.04 2.28 0.49 3nodA1 PRO 489 HB3 -0.53 0.11 0.01 -0.04 2.02 1.57 3nodA1 PRO 489 HG2 -0.93 -0.09 0.02 -0.04 2.03 0.98 3nodA1 PRO 489 HG3 -0.65 0.13 -0.08 -0.04 2.03 1.38 3nodA1 PRO 489 HD2 -0.56 0.03 0.22 -0.04 3.68 3.33 3nodA1 PRO 489 HD3 -0.37 0.31 0.16 -0.04 3.65 3.71 3nodA1 TRP 490 H -0.72 0.09 -0.39 -0.55 7.97 6.41 3nodA1 TRP 490 HA -0.21 0.14 0.37 -0.75 4.62 4.17 3nodA1 TRP 490 HB2 0.24 0.02 0.06 -0.04 3.23 3.51 3nodA1 TRP 490 HB3 0.10 -0.00 0.00 -0.04 3.23 3.29 3nodA1 TRP 490 HD1 0.07 0.02 -0.20 -0.04 7.22 7.07 3nodA1 TRP 490 HE1 0.07 -0.03 -0.06 -0.04 10.20 10.13 3nodA1 TRP 490 HE3 -0.30 -0.00 -0.03 -0.04 7.59 7.21 3nodA1 TRP 490 HZ2 0.11 -0.05 0.00 -0.04 7.44 7.46 3nodA1 TRP 490 HZ3 0.15 0.42 0.10 -0.04 7.13 7.76 3nodA1 TRP 490 HH2 0.10 -0.01 0.03 -0.04 7.19 7.27 3nodA1 LYS 491 H -0.46 0.55 -0.31 -0.55 8.42 7.65 3nodA1 LYS 491 HA 0.04 0.10 0.71 -0.75 4.32 4.41 3nodA1 LYS 491 HB2 -0.26 0.12 0.05 -0.04 1.87 1.74 3nodA1 LYS 491 HB3 -0.09 -0.05 0.01 -0.04 1.79 1.61 3nodA1 LYS 491 HG2 -0.09 -0.01 -0.03 -0.04 1.46 1.30 3nodA1 LYS 491 HG3 -0.66 -0.02 -0.02 -0.04 1.46 0.72 3nodA1 LYS 491 HD2 -0.24 -0.04 0.02 -0.04 1.69 1.40 3nodA1 LYS 491 HD3 -0.09 -0.01 -0.00 -0.04 1.68 1.54 3nodA1 LYS 491 HE2 -0.14 -0.02 0.01 -0.04 2.99 2.79 3nodA1 LYS 491 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 3nodA1 THR 492 H -0.13 0.17 -0.23 -0.55 8.28 7.54 3nodA1 THR 492 HA 0.04 0.16 0.81 -0.75 4.39 4.64 3nodA1 THR 492 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 3nodA1 THR 492 HG23 -0.05 -0.03 -0.14 -0.04 1.22 0.97 3nodA1 HIS 493 H 0.24 0.25 -0.24 -0.55 8.41 8.11 3nodA1 HIS 493 HA 0.07 0.15 0.96 -0.75 4.63 5.06 3nodA1 HIS 493 HB2 0.12 0.27 -0.22 -0.04 3.26 3.39 3nodA1 HIS 493 HB3 0.39 -0.06 -0.09 -0.04 3.20 3.40 3nodA1 HIS 493 HD2 -0.59 -0.09 -0.10 -0.04 6.97 6.14 3nodA1 HIS 493 HE1 -0.01 0.29 0.00 -0.04 7.75 7.99 3nodA1 ILE 494 H -0.76 0.19 0.14 -0.55 8.25 7.27 3nodA1 ILE 494 HA -0.06 0.04 0.44 -0.75 4.18 3.84 3nodA1 ILE 494 HB -0.46 0.05 0.07 -0.04 1.89 1.52 3nodA1 ILE 494 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.38 3nodA1 ILE 494 HG13 -0.17 -0.02 0.09 -0.04 1.21 1.07 3nodA1 ILE 494 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.66 3nodA1 ILE 494 HD13 -0.07 0.02 0.07 -0.04 0.88 0.86 3nodA1 TRP 495 H 0.15 0.15 0.09 -0.55 7.97 7.81 3nodA1 TRP 495 HA 0.01 0.16 1.02 -0.75 4.62 5.06 3nodA1 TRP 495 HB2 0.03 -0.02 0.15 -0.04 3.23 3.34 3nodA1 TRP 495 HB3 0.03 0.03 0.10 -0.04 3.23 3.35 3nodA1 TRP 495 HD1 0.11 0.20 -0.17 -0.04 7.22 7.32 3nodA1 TRP 495 HE1 0.37 0.02 -0.10 -0.04 10.20 10.45 3nodA1 TRP 495 HE3 0.03 0.02 -0.03 -0.04 7.59 7.57 3nodA1 TRP 495 HZ2 0.19 -0.02 -0.04 -0.04 7.44 7.53 3nodA1 TRP 495 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 3nodA1 TRP 495 HH2 -0.07 0.01 -0.02 -0.04 7.19 7.07 3nodA1 GLN 496 H -0.08 0.15 -0.07 -0.55 8.47 7.93 3nodA1 GLN 496 HA 0.06 0.18 0.48 -0.75 4.36 4.33 3nodA1 GLN 496 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 3nodA1 GLN 496 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.97 3nodA1 GLN 496 HG2 -0.09 0.01 0.10 -0.04 2.40 2.37 3nodA1 GLN 496 HG3 -0.04 -0.00 0.06 -0.04 2.39 2.36 3nodA1 GLN 496 HE21 -0.11 0.09 -0.10 -0.04 6.97 6.82 3nodA1 GLN 496 HE22 -0.19 0.05 -0.15 -0.04 7.69 7.36