============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 2 0.840 103.560 94.961 47.954 -99.200 -91.000 TRP 8 1.040 111.016 108.297 41.877 -99.200 -91.000 TRP6 8 1.020 112.835 107.753 43.283 -99.200 -91.000 HIS 15 0.900 102.912 98.922 49.579 -99.200 -91.000 HIS 19 0.900 100.341 93.546 39.771 -99.200 -91.000 HIS 20 0.900 98.868 90.060 41.527 -99.200 -91.000 PHE 26 1.000 99.649 97.538 28.145 -99.200 -91.000 HIS 60 0.900 127.005 86.593 27.940 -99.200 -91.000 PHE 64 1.000 133.603 93.694 23.226 -99.200 -91.000 TYR 68 0.840 137.863 95.441 18.453 -99.200 -91.000 TYR 69 0.840 139.373 91.532 16.022 -99.200 -91.000 PHE 72 1.000 139.274 99.582 10.585 -99.200 -91.000 HIS 80 0.900 136.577 87.663 14.141 -99.200 -91.000 TYR 97 0.840 137.456 88.834 28.091 -99.200 -91.000 PHE 106 1.000 133.047 97.732 19.072 -99.200 -91.000 TRP 112 1.040 126.759 108.221 24.778 -99.200 -91.000 TRP6 112 1.020 128.335 109.689 23.792 -99.200 -91.000 TRP 124 1.040 127.685 107.244 17.423 -99.200 -91.000 TRP6 124 1.020 129.355 105.789 16.606 -99.200 -91.000 PHE 130 1.000 140.833 110.869 30.306 -99.200 -91.000 PHE 142 1.000 141.069 113.659 45.199 -99.200 -91.000 HIS 144 0.900 143.869 106.867 37.313 -99.200 -91.000 HIS 148 0.900 136.022 111.850 33.409 -99.200 -91.000 TYR 151 0.840 139.769 115.309 27.606 -99.200 -91.000 PHE 165 1.000 138.491 104.991 38.640 -99.200 -91.000 HIS 173 0.900 139.191 91.356 46.721 -99.200 -91.000 PHE 175 1.000 139.728 99.173 42.325 -99.200 -91.000 TRP 178 1.040 130.744 103.922 48.263 -99.200 -91.000 TRP6 178 1.020 130.079 103.315 50.456 -99.200 -91.000 TYR 185 0.840 126.035 123.103 43.479 -99.200 -91.000 TYR 188 0.840 124.919 121.107 54.207 -99.200 -91.000 PHE 204 1.000 127.306 110.857 48.617 -99.200 -91.000 TRP 213 1.040 132.482 117.008 53.294 -99.200 -91.000 TRP6 213 1.020 130.461 118.180 52.921 -99.200 -91.000 TYR 217 0.840 125.805 122.467 58.737 -99.200 -91.000 PHE 220 1.000 123.646 127.253 44.490 -99.200 -91.000 PHE 237 1.000 140.753 110.079 48.718 -99.200 -91.000 HIS 251 0.900 115.525 136.776 32.009 -99.200 -91.000 TYR 254 0.840 111.967 138.880 33.472 -99.200 -91.000 TRP 256 1.040 113.540 140.354 38.588 -99.200 -91.000 TRP6 256 1.020 113.129 138.054 38.959 -99.200 -91.000 PHE 257 1.000 117.071 133.931 37.147 -99.200 -91.000 TRP 264 1.040 123.506 122.618 38.364 -99.200 -91.000 TRP6 264 1.020 122.271 122.165 40.325 -99.200 -91.000 TYR 265 0.840 126.626 120.126 39.457 -99.200 -91.000 PHE 282 1.000 135.512 97.169 32.446 -99.200 -91.000 PHE 287 1.000 127.964 107.666 32.116 -99.200 -91.000 TRP 290 1.040 127.039 118.898 25.114 -99.200 -91.000 TRP6 290 1.020 128.733 118.136 23.654 -99.200 -91.000 TYR 291 0.840 124.228 120.087 33.795 -99.200 -91.000 PHE 301 1.000 118.860 126.534 39.129 -99.200 -91.000 TYR 307 0.840 119.747 123.762 44.897 -99.200 -91.000 HIS 322 0.900 99.036 133.053 46.552 -99.200 -91.000 TRP 328 1.040 101.489 130.401 38.898 -99.200 -91.000 TRP6 328 1.020 103.390 129.771 40.169 -99.200 -91.000 HIS 342 0.900 122.086 136.115 29.262 -99.200 -91.000 PHE 344 1.000 125.526 126.128 31.973 -99.200 -91.000 HIS 354 0.900 113.792 122.832 25.662 -99.200 -91.000 HIS 355 0.900 112.318 123.814 21.677 -99.200 -91.000 PHE 361 1.000 117.297 110.151 20.199 -99.200 -91.000 HIS 364 0.900 122.252 108.386 17.366 -99.200 -91.000 TYR 369 0.840 115.185 102.651 13.981 -99.200 -91.000 TRP 379 1.040 107.812 109.233 23.682 -99.200 -91.000 TRP6 379 1.020 106.569 110.381 25.338 -99.200 -91.000 TRP 381 1.040 114.181 108.221 31.945 -99.200 -91.000 TRP6 381 1.020 115.983 108.886 33.327 -99.200 -91.000 PHE 394 1.000 104.082 114.408 22.844 -99.200 -91.000 HIS 395 0.900 104.500 115.436 17.848 -99.200 -91.000 TYR 401 0.840 115.979 97.643 21.105 -99.200 -91.000 PHE 406 1.000 121.637 98.959 28.854 -99.200 -91.000 TYR 407 0.840 128.134 103.270 29.539 -99.200 -91.000 TYR 408 0.840 122.955 96.025 32.305 -99.200 -91.000 TYR 409 0.840 119.559 103.488 36.450 -99.200 -91.000 TRP 414 1.040 123.847 104.285 50.975 -99.200 -91.000 TRP6 414 1.020 124.384 105.483 49.014 -99.200 -91.000 HIS 417 0.900 132.023 98.113 51.915 -99.200 -91.000 TRP 419 1.040 130.266 100.028 56.554 -99.200 -91.000 TRP6 419 1.020 131.583 101.997 56.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qomA1 GLN 77 HA 0.07 -0.03 0.21 -0.75 4.36 3.86 1qomA1 GLN 77 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1qomA1 GLN 77 HB3 -0.12 -0.04 0.01 -0.04 2.02 1.83 1qomA1 GLN 77 HG2 0.18 -0.01 -0.22 -0.04 2.40 2.31 1qomA1 GLN 77 HG3 0.05 -0.00 -0.00 -0.04 2.39 2.39 1qomA1 GLN 77 HE21 0.13 -0.00 -0.06 -0.04 6.97 7.00 1qomA1 GLN 77 HE22 0.16 -0.01 -0.08 -0.04 7.69 7.72 1qomA1 TYR 78 H -0.07 0.35 0.17 -0.55 8.29 8.19 1qomA1 TYR 78 HA 0.25 0.15 0.41 -0.75 4.56 4.62 1qomA1 TYR 78 HB2 0.11 -0.07 -0.13 -0.04 3.06 2.92 1qomA1 TYR 78 HB3 0.11 0.12 -0.23 -0.04 2.98 2.94 1qomA1 TYR 78 HD2 0.03 0.02 -0.50 -0.04 7.15 6.67 1qomA1 TYR 78 HE2 -0.01 -0.02 -0.17 -0.04 6.85 6.61 1qomA1 VAL 79 H 0.24 0.30 0.20 -0.55 8.24 8.43 1qomA1 VAL 79 HA 0.06 0.24 1.12 -0.75 4.13 4.80 1qomA1 VAL 79 HB -0.15 -0.07 0.09 -0.04 2.12 1.94 1qomA1 VAL 79 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 1qomA1 VAL 79 HG23 -0.30 0.02 -0.13 -0.04 0.95 0.50 1qomA1 ARG 80 H 0.11 0.19 0.17 -0.55 8.46 8.37 1qomA1 ARG 80 HA 0.26 0.20 0.72 -0.75 4.34 4.77 1qomA1 ARG 80 HB2 0.20 0.03 0.10 -0.04 1.90 2.18 1qomA1 ARG 80 HB3 0.09 -0.02 0.15 -0.04 1.80 1.98 1qomA1 ARG 80 HG2 0.05 -0.03 -0.15 -0.04 1.67 1.49 1qomA1 ARG 80 HG3 0.23 0.02 -0.02 -0.04 1.67 1.85 1qomA1 ARG 80 HD2 0.11 0.02 -0.01 -0.04 3.22 3.30 1qomA1 ARG 80 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 1qomA1 ILE 81 H -0.01 0.76 0.40 -0.55 8.25 8.85 1qomA1 ILE 81 HA 0.01 0.12 0.92 -0.75 4.18 4.47 1qomA1 ILE 81 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1qomA1 ILE 81 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 1qomA1 ILE 81 HG13 -0.00 0.01 -0.33 -0.04 1.21 0.84 1qomA1 ILE 81 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.66 1qomA1 ILE 81 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1qomA1 LYS 82 H -0.06 0.17 0.14 -0.55 8.42 8.11 1qomA1 LYS 82 HA -0.21 0.31 1.09 -0.75 4.32 4.75 1qomA1 LYS 82 HB2 -0.30 0.01 -0.07 -0.04 1.87 1.47 1qomA1 LYS 82 HB3 -0.51 -0.05 0.04 -0.04 1.79 1.23 1qomA1 LYS 82 HG2 -0.93 -0.14 -0.49 -0.04 1.46 -0.15 1qomA1 LYS 82 HG3 -0.45 0.21 -0.23 -0.04 1.46 0.95 1qomA1 LYS 82 HD2 -0.60 0.02 -0.08 -0.04 1.69 0.99 1qomA1 LYS 82 HD3 -2.09 -0.06 -0.10 -0.04 1.68 -0.60 1qomA1 LYS 82 HE2 -0.97 -0.08 -0.15 -0.04 2.99 1.74 1qomA1 LYS 82 HE3 -0.44 0.17 -0.05 -0.04 2.99 2.64 1qomA1 ASN 83 H -0.22 0.81 0.14 -0.55 8.53 8.71 1qomA1 ASN 83 HA -0.04 0.18 0.89 -0.75 4.76 5.05 1qomA1 ASN 83 HB2 -0.04 0.10 0.03 -0.04 2.88 2.92 1qomA1 ASN 83 HB3 -0.08 0.03 0.22 -0.04 2.79 2.92 1qomA1 ASN 83 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 1qomA1 ASN 83 HD22 0.02 0.11 0.03 -0.04 7.74 7.86 1qomA1 TRP 84 H 0.13 0.30 0.04 -0.55 7.97 7.89 1qomA1 TRP 84 HA 0.03 0.11 0.24 -0.75 4.62 4.25 1qomA1 TRP 84 HB2 0.02 0.01 0.08 -0.04 3.23 3.31 1qomA1 TRP 84 HB3 0.04 0.04 0.14 -0.04 3.23 3.41 1qomA1 TRP 84 HD1 0.04 0.05 0.07 -0.04 7.22 7.35 1qomA1 TRP 84 HE1 0.06 -0.08 0.06 -0.04 10.20 10.20 1qomA1 TRP 84 HE3 0.06 0.01 0.04 -0.04 7.59 7.66 1qomA1 TRP 84 HZ2 0.04 -0.04 0.01 -0.04 7.44 7.41 1qomA1 TRP 84 HZ3 0.08 0.03 0.00 -0.04 7.13 7.20 1qomA1 TRP 84 HH2 0.06 0.03 -0.00 -0.04 7.19 7.24 1qomA1 GLY 85 H 0.08 -0.03 -0.73 -0.55 8.43 7.20 1qomA1 GLY 85 HA2 0.11 0.13 0.76 -0.51 4.01 4.50 1qomA1 GLY 85 HA3 0.07 -0.00 0.29 -0.51 4.01 3.86 1qomA1 SER 86 H 0.01 0.04 0.15 -0.55 8.46 8.12 1qomA1 SER 86 HA 0.02 0.22 0.69 -0.75 4.49 4.66 1qomA1 SER 86 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 1qomA1 SER 86 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1qomA1 GLY 87 H -0.05 0.45 0.04 -0.55 8.43 8.33 1qomA1 GLY 87 HA2 -0.19 -0.02 0.19 -0.51 4.01 3.48 1qomA1 GLY 87 HA3 -0.06 0.12 0.37 -0.51 4.01 3.93 1qomA1 GLU 88 H -0.07 -0.11 -0.58 -0.55 8.60 7.30 1qomA1 GLU 88 HA -0.08 0.10 0.40 -0.75 4.29 3.96 1qomA1 GLU 88 HB2 -0.05 0.06 0.05 -0.04 2.09 2.10 1qomA1 GLU 88 HB3 -0.07 -0.12 0.04 -0.04 1.99 1.81 1qomA1 GLU 88 HG2 -0.09 0.10 -0.20 -0.04 2.34 2.10 1qomA1 GLU 88 HG3 -0.07 0.02 0.08 -0.04 2.34 2.33 1qomA1 ILE 89 H -0.11 0.18 0.22 -0.55 8.25 7.99 1qomA1 ILE 89 HA -0.16 0.23 1.11 -0.75 4.18 4.60 1qomA1 ILE 89 HB -0.12 -0.02 0.08 -0.04 1.89 1.80 1qomA1 ILE 89 HG12 -0.17 -0.04 -0.13 -0.04 1.49 1.10 1qomA1 ILE 89 HG13 -0.13 0.13 -0.16 -0.04 1.21 1.01 1qomA1 ILE 89 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1qomA1 ILE 89 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.73 1qomA1 LEU 90 H -0.18 0.77 0.41 -0.55 8.37 8.82 1qomA1 LEU 90 HA -0.35 0.16 0.88 -0.75 4.35 4.28 1qomA1 LEU 90 HB2 -0.10 0.01 0.06 -0.04 1.64 1.56 1qomA1 LEU 90 HB3 -0.11 -0.03 -0.00 -0.04 1.64 1.46 1qomA1 LEU 90 HG -0.11 -0.03 -0.39 -0.04 1.64 1.07 1qomA1 LEU 90 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1qomA1 LEU 90 HD23 -0.10 0.04 0.03 -0.04 0.89 0.81 1qomA1 HIS 91 H -0.24 0.21 0.13 -0.55 8.41 7.97 1qomA1 HIS 91 HA -0.13 0.32 0.96 -0.75 4.63 5.03 1qomA1 HIS 91 HB2 -0.36 -0.02 0.14 -0.04 3.26 2.98 1qomA1 HIS 91 HB3 -1.08 0.04 -0.06 -0.04 3.20 2.06 1qomA1 HIS 91 HD2 -0.21 0.00 -0.02 -0.04 6.97 6.70 1qomA1 HIS 91 HE1 0.03 0.02 -0.12 -0.04 7.75 7.63 1qomA1 ASP 92 H 0.08 0.65 0.24 -0.55 8.40 8.82 1qomA1 ASP 92 HA 0.03 0.05 0.75 -0.75 4.63 4.71 1qomA1 ASP 92 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 1qomA1 ASP 92 HB3 -0.03 -0.00 0.21 -0.04 2.70 2.84 1qomA1 THR 93 H 0.05 0.18 0.28 -0.55 8.28 8.25 1qomA1 THR 93 HA 0.14 0.25 0.71 -0.75 4.39 4.73 1qomA1 THR 93 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 1qomA1 THR 93 HG23 0.13 0.03 0.04 -0.04 1.22 1.38 1qomA1 LEU 94 H 0.04 0.01 0.10 -0.55 8.37 7.98 1qomA1 LEU 94 HA 0.01 0.13 0.40 -0.75 4.35 4.13 1qomA1 LEU 94 HB2 0.02 -0.07 0.14 -0.04 1.64 1.69 1qomA1 LEU 94 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 1qomA1 LEU 94 HG 0.01 -0.01 0.06 -0.04 1.64 1.66 1qomA1 LEU 94 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1qomA1 LEU 94 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1qomA1 HIS 95 H 0.15 0.07 -0.29 -0.55 8.41 7.79 1qomA1 HIS 95 HA -0.08 0.05 0.28 -0.75 4.63 4.12 1qomA1 HIS 95 HB2 -0.10 0.17 0.09 -0.04 3.26 3.38 1qomA1 HIS 95 HB3 -0.10 -0.09 0.05 -0.04 3.20 3.02 1qomA1 HIS 95 HD2 -0.10 0.00 -0.18 -0.04 6.97 6.65 1qomA1 HIS 95 HE1 -0.27 0.00 -0.06 -0.04 7.75 7.38 1qomA1 HIS 96 H -0.55 0.27 -0.54 -0.55 8.41 7.05 1qomA1 HIS 96 HA -0.24 0.05 0.43 -0.75 4.63 4.11 1qomA1 HIS 96 HB2 -0.15 0.07 0.09 -0.04 3.26 3.22 1qomA1 HIS 96 HB3 -0.12 -0.01 0.06 -0.04 3.20 3.08 1qomA1 HIS 96 HD2 -0.09 0.05 0.13 -0.04 6.97 7.01 1qomA1 HIS 96 HE1 0.03 -0.01 -0.15 -0.04 7.75 7.58 1qomA1 LYS 97 H -0.03 0.58 -0.12 -0.55 8.42 8.30 1qomA1 LYS 97 HA 0.01 0.14 0.60 -0.75 4.32 4.31 1qomA1 LYS 97 HB2 -0.00 0.03 0.09 -0.04 1.87 1.94 1qomA1 LYS 97 HB3 0.00 -0.05 0.16 -0.04 1.79 1.86 1qomA1 LYS 97 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1qomA1 LYS 97 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1qomA1 LYS 97 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1qomA1 LYS 97 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1qomA1 LYS 97 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1qomA1 LYS 97 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 1qomA1 ALA 98 H -0.01 0.31 -0.61 -0.55 8.40 7.54 1qomA1 ALA 98 HA -0.02 -0.09 0.38 -0.75 4.34 3.85 1qomA1 ALA 98 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1qomA1 THR 99 H -0.00 -0.01 0.06 -0.55 8.28 7.78 1qomA1 THR 99 HA 0.01 0.11 0.38 -0.75 4.39 4.13 1qomA1 THR 99 HB 0.03 -0.09 0.16 -0.04 4.32 4.38 1qomA1 THR 99 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1qomA1 SER 100 H 0.04 0.05 -0.03 -0.55 8.46 7.97 1qomA1 SER 100 HA 0.03 0.22 0.81 -0.75 4.49 4.79 1qomA1 SER 100 HB2 0.04 0.01 0.22 -0.04 3.95 4.17 1qomA1 SER 100 HB3 0.03 0.00 0.15 -0.04 3.93 4.08 1qomA1 ASP 101 H 0.05 0.10 0.16 -0.55 8.40 8.16 1qomA1 ASP 101 HA 0.08 0.06 0.90 -0.75 4.63 4.91 1qomA1 ASP 101 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1qomA1 ASP 101 HB3 0.04 0.16 -0.13 -0.04 2.70 2.74 1qomA1 PHE 102 H 0.20 0.39 0.38 -0.55 8.34 8.75 1qomA1 PHE 102 HA 0.00 0.02 0.57 -0.75 4.62 4.47 1qomA1 PHE 102 HB2 0.01 0.11 -0.07 -0.04 3.15 3.16 1qomA1 PHE 102 HB3 0.01 0.05 -0.01 -0.04 3.06 3.07 1qomA1 PHE 102 HD2 0.00 0.01 -0.04 -0.04 7.28 7.22 1qomA1 PHE 102 HE2 -0.01 -0.01 0.04 -0.04 7.38 7.36 1qomA1 PHE 102 HZ -0.02 0.02 0.02 -0.04 7.32 7.31 1qomA1 THR 103 H -0.94 -0.05 0.05 -0.55 8.28 6.80 1qomA1 THR 103 HA -0.28 0.15 0.39 -0.75 4.39 3.90 1qomA1 THR 103 HB -0.26 -0.23 0.26 -0.04 4.32 4.05 1qomA1 THR 103 HG23 -0.19 0.04 0.02 -0.04 1.22 1.05 1qomA1 CYS 104 H -0.08 0.03 0.13 -0.55 8.50 8.04 1qomA1 CYS 104 HA -0.03 0.23 0.71 -0.75 4.58 4.74 1qomA1 CYS 104 HB2 -0.02 -0.00 0.11 -0.04 2.97 3.02 1qomA1 CYS 104 HB3 -0.00 -0.04 0.09 -0.04 2.97 2.97 1qomA1 LYS 105 H 0.03 -0.11 -0.12 -0.55 8.42 7.67 1qomA1 LYS 105 HA 0.05 0.26 0.70 -0.75 4.32 4.58 1qomA1 LYS 105 HB2 0.06 0.06 0.01 -0.04 1.87 1.97 1qomA1 LYS 105 HB3 0.13 -0.07 -0.05 -0.04 1.79 1.76 1qomA1 LYS 105 HG2 0.08 0.21 0.03 -0.04 1.46 1.74 1qomA1 LYS 105 HG3 0.10 -0.22 -0.28 -0.04 1.46 1.02 1qomA1 LYS 105 HD2 0.05 0.10 0.04 -0.04 1.69 1.84 1qomA1 LYS 105 HD3 0.06 -0.06 0.09 -0.04 1.68 1.73 1qomA1 LYS 105 HE2 0.05 0.02 0.26 -0.04 2.99 3.28 1qomA1 LYS 105 HE3 0.04 0.11 0.05 -0.04 2.99 3.14 1qomA1 SER 106 H 0.07 0.15 0.11 -0.55 8.46 8.24 1qomA1 SER 106 HA 0.08 0.03 0.53 -0.75 4.49 4.38 1qomA1 SER 106 HB2 0.06 -0.14 0.18 -0.04 3.95 4.01 1qomA1 SER 106 HB3 0.05 0.19 -0.00 -0.04 3.93 4.13 1qomA1 LYS 107 H 0.07 0.06 0.04 -0.55 8.42 8.04 1qomA1 LYS 107 HA 0.03 0.34 1.09 -0.75 4.32 5.03 1qomA1 LYS 107 HB2 0.05 0.11 0.18 -0.04 1.87 2.17 1qomA1 LYS 107 HB3 0.05 0.12 -0.09 -0.04 1.79 1.83 1qomA1 LYS 107 HG2 0.09 -0.08 0.01 -0.04 1.46 1.44 1qomA1 LYS 107 HG3 0.14 -0.06 -0.12 -0.04 1.46 1.38 1qomA1 LYS 107 HD2 0.07 0.12 -0.09 -0.04 1.69 1.75 1qomA1 LYS 107 HD3 0.07 0.07 -0.02 -0.04 1.68 1.77 1qomA1 LYS 107 HE2 0.13 -0.02 -0.04 -0.04 2.99 3.01 1qomA1 LYS 107 HE3 0.25 -0.06 -0.10 -0.04 2.99 3.04 1qomA1 SER 108 H 0.10 0.06 -0.34 -0.55 8.46 7.74 1qomA1 SER 108 HA -0.10 0.03 0.32 -0.75 4.49 3.98 1qomA1 SER 108 HB2 0.01 0.04 -0.64 -0.04 3.95 3.33 1qomA1 SER 108 HB3 -0.01 -0.09 -0.21 -0.04 3.93 3.58 1qomA1 CYS 109 H 0.08 0.24 0.06 -0.55 8.50 8.34 1qomA1 CYS 109 HA 0.14 0.19 0.97 -0.75 4.58 5.14 1qomA1 CYS 109 HB2 0.38 -0.01 0.14 -0.04 2.97 3.44 1qomA1 CYS 109 HB3 0.28 0.04 0.24 -0.04 2.97 3.49 1qomA1 LEU 110 H 0.06 0.33 -0.05 -0.55 8.37 8.16 1qomA1 LEU 110 HA 0.04 0.15 0.70 -0.75 4.35 4.49 1qomA1 LEU 110 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1qomA1 LEU 110 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1qomA1 LEU 110 HG 0.03 0.07 -0.13 -0.04 1.64 1.56 1qomA1 LEU 110 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1qomA1 LEU 110 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 1qomA1 GLY 111 H 0.08 0.09 -0.61 -0.55 8.43 7.45 1qomA1 GLY 111 HA2 0.07 0.16 0.43 -0.51 4.01 4.16 1qomA1 GLY 111 HA3 0.09 0.02 0.25 -0.51 4.01 3.86 1qomA1 SER 112 H 0.09 0.03 -0.32 -0.55 8.46 7.72 1qomA1 SER 112 HA 0.16 0.12 0.41 -0.75 4.49 4.43 1qomA1 SER 112 HB2 0.10 -0.00 0.04 -0.04 3.95 4.04 1qomA1 SER 112 HB3 0.09 -0.03 -0.00 -0.04 3.93 3.94 1qomA1 ILE 113 H 0.09 0.19 -0.51 -0.55 8.25 7.47 1qomA1 ILE 113 HA 0.16 -0.03 0.45 -0.75 4.18 4.01 1qomA1 ILE 113 HB 0.06 0.21 0.05 -0.04 1.89 2.16 1qomA1 ILE 113 HG12 0.06 -0.12 0.03 -0.04 1.49 1.41 1qomA1 ILE 113 HG13 0.04 -0.01 0.03 -0.04 1.21 1.24 1qomA1 ILE 113 HG23 0.08 -0.03 -0.27 -0.04 0.93 0.66 1qomA1 ILE 113 HD13 0.08 0.01 0.01 -0.04 0.88 0.94 1qomA1 MET 114 H 0.25 0.02 0.14 -0.55 8.47 8.34 1qomA1 MET 114 HA 0.16 0.16 0.47 -0.75 4.52 4.56 1qomA1 MET 114 HB2 0.31 -0.11 0.19 -0.04 2.15 2.50 1qomA1 MET 114 HB3 -0.10 0.05 -0.01 -0.04 2.03 1.92 1qomA1 MET 114 HG2 0.09 0.08 0.04 -0.04 2.63 2.80 1qomA1 MET 114 HG3 -0.42 -0.06 0.07 -0.04 2.56 2.10 1qomA1 MET 114 HE3 -1.56 -0.02 0.01 -0.04 2.10 0.49 1qomA1 ASN 115 H 0.08 0.02 -0.03 -0.55 8.53 8.06 1qomA1 ASN 115 HA -0.43 0.31 0.88 -0.75 4.76 4.76 1qomA1 ASN 115 HB2 0.01 -0.06 0.15 -0.04 2.88 2.94 1qomA1 ASN 115 HB3 -0.18 0.06 -0.00 -0.04 2.79 2.63 1qomA1 ASN 115 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.95 1qomA1 ASN 115 HD22 0.23 -0.04 0.01 -0.04 7.74 7.90 1qomA1 PRO 116 HA -0.00 0.07 0.50 -0.51 4.44 4.49 1qomA1 PRO 116 HB2 -0.00 -0.11 0.01 -0.04 2.28 2.13 1qomA1 PRO 116 HB3 -0.00 0.10 0.01 -0.04 2.02 2.09 1qomA1 PRO 116 HG2 -0.05 -0.18 0.03 -0.04 2.03 1.79 1qomA1 PRO 116 HG3 -0.04 0.14 -0.03 -0.04 2.03 2.06 1qomA1 PRO 116 HD2 -0.25 0.23 0.10 -0.04 3.68 3.73 1qomA1 PRO 116 HD3 -0.08 0.28 -0.50 -0.04 3.65 3.32 1qomA1 LYS 117 H 0.00 0.16 0.16 -0.55 8.42 8.19 1qomA1 LYS 117 HA 0.01 0.10 0.34 -0.75 4.32 4.02 1qomA1 LYS 117 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1qomA1 LYS 117 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 1qomA1 LYS 117 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1qomA1 LYS 117 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 1qomA1 LYS 117 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1qomA1 LYS 117 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1qomA1 LYS 117 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1qomA1 LYS 117 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1qomA1 SER 118 H 0.01 -0.06 -0.55 -0.55 8.46 7.31 1qomA1 SER 118 HA 0.05 0.17 0.45 -0.75 4.49 4.40 1qomA1 SER 118 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1qomA1 SER 118 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 1qomA1 LEU 119 H 0.03 0.47 -0.26 -0.55 8.37 8.07 1qomA1 LEU 119 HA 0.11 0.20 0.79 -0.75 4.35 4.69 1qomA1 LEU 119 HB2 -0.03 -0.05 0.07 -0.04 1.64 1.59 1qomA1 LEU 119 HB3 0.08 -0.02 0.09 -0.04 1.64 1.75 1qomA1 LEU 119 HG 0.21 0.04 0.09 -0.04 1.64 1.94 1qomA1 LEU 119 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1qomA1 LEU 119 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1qomA1 THR 120 H 0.14 0.25 -0.38 -0.55 8.28 7.73 1qomA1 THR 120 HA 0.26 0.15 0.71 -0.75 4.39 4.76 1qomA1 THR 120 HB 0.05 0.04 -0.04 -0.04 4.32 4.34 1qomA1 THR 120 HG23 0.05 -0.03 -0.43 -0.04 1.22 0.76 1qomA1 ARG 121 H 0.13 0.69 0.09 -0.55 8.46 8.81 1qomA1 ARG 121 HA -0.08 0.10 0.78 -0.75 4.34 4.40 1qomA1 ARG 121 HB2 -0.41 -0.01 -0.15 -0.04 1.90 1.29 1qomA1 ARG 121 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 1qomA1 ARG 121 HG2 -0.25 -0.08 -0.11 -0.04 1.67 1.20 1qomA1 ARG 121 HG3 -0.11 0.10 -0.15 -0.04 1.67 1.48 1qomA1 ARG 121 HD2 -0.16 -0.01 -0.07 -0.04 3.22 2.95 1qomA1 ARG 121 HD3 -0.15 0.00 0.05 -0.04 3.22 3.08 1qomA1 GLY 122 H -0.03 0.11 -0.04 -0.55 8.43 7.93 1qomA1 GLY 122 HA2 -0.03 -0.05 0.41 -0.51 4.01 3.84 1qomA1 GLY 122 HA3 -0.03 -0.00 0.33 -0.51 4.01 3.80 1qomA1 PRO 123 HA -0.03 0.07 0.34 -0.51 4.44 4.31 1qomA1 PRO 123 HB2 -0.03 -0.00 0.01 -0.04 2.28 2.22 1qomA1 PRO 123 HB3 -0.03 0.09 0.18 -0.04 2.02 2.22 1qomA1 PRO 123 HG2 -0.04 0.03 0.06 -0.04 2.03 2.03 1qomA1 PRO 123 HG3 -0.05 0.06 0.07 -0.04 2.03 2.06 1qomA1 PRO 123 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 1qomA1 PRO 123 HD3 -0.05 0.02 0.21 -0.04 3.65 3.79 1qomA1 ARG 124 H -0.02 0.34 0.27 -0.55 8.46 8.50 1qomA1 ARG 124 HA -0.03 0.07 0.53 -0.75 4.34 4.17 1qomA1 ARG 124 HB2 -0.03 -0.11 -0.04 -0.04 1.90 1.68 1qomA1 ARG 124 HB3 -0.03 0.09 0.17 -0.04 1.80 1.99 1qomA1 ARG 124 HG2 -0.03 -0.01 0.21 -0.04 1.67 1.79 1qomA1 ARG 124 HG3 -0.03 0.08 -0.15 -0.04 1.67 1.53 1qomA1 ARG 124 HD2 -0.03 0.10 -0.03 -0.04 3.22 3.22 1qomA1 ARG 124 HD3 -0.02 0.10 0.07 -0.04 3.22 3.33 1qomA1 ASP 125 H -0.03 -0.01 0.26 -0.55 8.40 8.07 1qomA1 ASP 125 HA -0.04 0.11 0.56 -0.75 4.63 4.51 1qomA1 ASP 125 HB2 -0.02 -0.05 -0.03 -0.04 2.71 2.57 1qomA1 ASP 125 HB3 -0.02 -0.01 -0.07 -0.04 2.70 2.55 1qomA1 LYS 126 H -0.02 -0.04 0.28 -0.55 8.42 8.08 1qomA1 LYS 126 HA -0.02 0.15 0.91 -0.75 4.32 4.60 1qomA1 LYS 126 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1qomA1 LYS 126 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 1qomA1 LYS 126 HG2 -0.02 0.05 -0.10 -0.04 1.46 1.36 1qomA1 LYS 126 HG3 -0.02 -0.13 -0.14 -0.04 1.46 1.13 1qomA1 LYS 126 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1qomA1 LYS 126 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1qomA1 LYS 126 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1qomA1 LYS 126 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1qomA1 PRO 127 HA -0.01 0.21 0.51 -0.51 4.44 4.64 1qomA1 PRO 127 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 1qomA1 PRO 127 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1qomA1 PRO 127 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1qomA1 PRO 127 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1qomA1 PRO 127 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1qomA1 PRO 127 HD3 -0.02 0.10 0.27 -0.04 3.65 3.96 1qomA1 THR 128 H -0.00 0.20 0.17 -0.55 8.28 8.10 1qomA1 THR 128 HA 0.00 0.14 0.61 -0.75 4.39 4.38 1qomA1 THR 128 HB 0.02 -0.01 0.20 -0.04 4.32 4.49 1qomA1 THR 128 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.21 1qomA1 PRO 129 HA -0.00 0.02 0.46 -0.51 4.44 4.41 1qomA1 PRO 129 HB2 -0.01 -0.08 0.16 -0.04 2.28 2.31 1qomA1 PRO 129 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1qomA1 PRO 129 HG2 -0.01 0.02 0.11 -0.04 2.03 2.12 1qomA1 PRO 129 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1qomA1 PRO 129 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 1qomA1 PRO 129 HD3 -0.00 0.60 0.42 -0.04 3.65 4.62 1qomA1 LEU 130 H -0.00 0.20 0.21 -0.55 8.37 8.24 1qomA1 LEU 130 HA -0.00 0.13 0.38 -0.75 4.35 4.10 1qomA1 LEU 130 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 1qomA1 LEU 130 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 1qomA1 LEU 130 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1qomA1 LEU 130 HD13 0.00 0.03 -0.07 -0.04 0.93 0.85 1qomA1 LEU 130 HD23 0.00 0.04 0.10 -0.04 0.89 0.99 1qomA1 GLU 131 H -0.02 0.08 -0.25 -0.55 8.60 7.87 1qomA1 GLU 131 HA -0.04 0.08 0.43 -0.75 4.29 4.02 1qomA1 GLU 131 HB2 -0.03 0.04 0.04 -0.04 2.09 2.09 1qomA1 GLU 131 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 1qomA1 GLU 131 HG2 -0.03 0.04 -0.12 -0.04 2.34 2.19 1qomA1 GLU 131 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.25 1qomA1 GLU 132 H -0.03 0.37 -0.25 -0.55 8.60 8.14 1qomA1 GLU 132 HA -0.17 0.09 0.61 -0.75 4.29 4.07 1qomA1 GLU 132 HB2 0.00 0.13 0.14 -0.04 2.09 2.32 1qomA1 GLU 132 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.92 1qomA1 GLU 132 HG2 -0.04 -0.00 -0.03 -0.04 2.34 2.23 1qomA1 GLU 132 HG3 -0.03 -0.10 -0.01 -0.04 2.34 2.16 1qomA1 LEU 133 H 0.00 0.56 -0.01 -0.55 8.37 8.38 1qomA1 LEU 133 HA 0.12 -0.01 0.27 -0.75 4.35 3.97 1qomA1 LEU 133 HB2 0.04 0.11 -0.11 -0.04 1.64 1.64 1qomA1 LEU 133 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1qomA1 LEU 133 HG 0.12 0.01 -0.01 -0.04 1.64 1.73 1qomA1 LEU 133 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 1qomA1 LEU 133 HD23 0.14 -0.04 -0.20 -0.04 0.89 0.74 1qomA1 LEU 134 H -0.03 0.58 -0.20 -0.55 8.37 8.18 1qomA1 LEU 134 HA -0.07 -0.02 0.29 -0.75 4.35 3.79 1qomA1 LEU 134 HB2 -0.04 0.04 0.11 -0.04 1.64 1.71 1qomA1 LEU 134 HB3 -0.04 0.10 0.09 -0.04 1.64 1.74 1qomA1 LEU 134 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 1qomA1 LEU 134 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.82 1qomA1 LEU 134 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1qomA1 PRO 135 HA -0.01 -0.01 0.40 -0.51 4.44 4.31 1qomA1 PRO 135 HB2 -0.20 0.05 0.08 -0.04 2.28 2.18 1qomA1 PRO 135 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 1qomA1 PRO 135 HG2 -0.11 0.16 0.17 -0.04 2.03 2.21 1qomA1 PRO 135 HG3 -0.06 -0.07 0.07 -0.04 2.03 1.93 1qomA1 PRO 135 HD2 -0.13 0.44 -0.35 -0.04 3.68 3.60 1qomA1 PRO 135 HD3 -0.06 0.03 -0.04 -0.04 3.65 3.53 1qomA1 HIS 136 H -0.08 0.58 -0.17 -0.55 8.41 8.19 1qomA1 HIS 136 HA 0.07 -0.02 0.32 -0.75 4.63 4.25 1qomA1 HIS 136 HB2 0.05 0.23 -0.05 -0.04 3.26 3.46 1qomA1 HIS 136 HB3 0.07 -0.21 -0.28 -0.04 3.20 2.74 1qomA1 HIS 136 HD2 0.01 -0.01 -0.17 -0.04 6.97 6.75 1qomA1 HIS 136 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 1qomA1 ALA 137 H 0.11 0.70 -0.24 -0.55 8.40 8.41 1qomA1 ALA 137 HA 0.25 -0.01 0.45 -0.75 4.34 4.27 1qomA1 ALA 137 HB3 -0.21 0.05 0.07 -0.04 1.41 1.27 1qomA1 ILE 138 H 0.03 0.66 -0.04 -0.55 8.25 8.36 1qomA1 ILE 138 HA 0.05 -0.05 0.33 -0.75 4.18 3.76 1qomA1 ILE 138 HB 0.03 0.14 0.13 -0.04 1.89 2.15 1qomA1 ILE 138 HG12 -0.01 0.63 0.09 -0.04 1.49 2.15 1qomA1 ILE 138 HG13 -0.01 -0.08 -0.04 -0.04 1.21 1.03 1qomA1 ILE 138 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.84 1qomA1 ILE 138 HD13 -0.03 -0.05 0.00 -0.04 0.88 0.75 1qomA1 GLU 139 H 0.13 0.68 -0.20 -0.55 8.60 8.66 1qomA1 GLU 139 HA 0.10 0.01 0.46 -0.75 4.29 4.11 1qomA1 GLU 139 HB2 0.12 -0.03 0.06 -0.04 2.09 2.20 1qomA1 GLU 139 HB3 0.19 0.13 0.20 -0.04 1.99 2.48 1qomA1 GLU 139 HG2 0.16 -0.02 -0.03 -0.04 2.34 2.41 1qomA1 GLU 139 HG3 0.19 0.00 -0.27 -0.04 2.34 2.22 1qomA1 PHE 140 H 0.31 0.65 0.03 -0.55 8.34 8.78 1qomA1 PHE 140 HA 0.16 0.05 0.38 -0.75 4.62 4.45 1qomA1 PHE 140 HB2 0.15 -0.12 0.18 -0.04 3.15 3.32 1qomA1 PHE 140 HB3 0.16 0.19 0.21 -0.04 3.06 3.58 1qomA1 PHE 140 HD2 0.20 0.06 -0.05 -0.04 7.28 7.45 1qomA1 PHE 140 HE2 0.23 -0.01 -0.06 -0.04 7.38 7.50 1qomA1 PHE 140 HZ 0.35 0.12 -0.05 -0.04 7.32 7.70 1qomA1 ILE 141 H 0.15 0.58 -0.23 -0.55 8.25 8.20 1qomA1 ILE 141 HA -0.20 -0.03 0.52 -0.75 4.18 3.72 1qomA1 ILE 141 HB 0.09 0.13 0.07 -0.04 1.89 2.15 1qomA1 ILE 141 HG12 0.15 -0.11 -0.01 -0.04 1.49 1.47 1qomA1 ILE 141 HG13 0.24 0.26 0.07 -0.04 1.21 1.74 1qomA1 ILE 141 HG23 0.15 -0.04 -0.03 -0.04 0.93 0.97 1qomA1 ILE 141 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 1qomA1 ASN 142 H 0.06 0.50 -0.26 -0.55 8.53 8.28 1qomA1 ASN 142 HA 0.07 -0.03 0.47 -0.75 4.76 4.52 1qomA1 ASN 142 HB2 0.08 0.21 0.25 -0.04 2.88 3.38 1qomA1 ASN 142 HB3 0.08 -0.03 0.01 -0.04 2.79 2.81 1qomA1 ASN 142 HD21 0.09 -0.14 -0.01 -0.04 7.03 6.94 1qomA1 ASN 142 HD22 0.11 0.82 0.18 -0.04 7.74 8.82 1qomA1 GLN 143 H -0.02 0.34 -0.26 -0.55 8.47 7.98 1qomA1 GLN 143 HA 0.03 0.08 0.42 -0.75 4.36 4.13 1qomA1 GLN 143 HB2 0.09 0.03 0.08 -0.04 2.15 2.32 1qomA1 GLN 143 HB3 -0.00 0.15 0.22 -0.04 2.02 2.35 1qomA1 GLN 143 HG2 0.48 -0.03 -0.15 -0.04 2.40 2.66 1qomA1 GLN 143 HG3 0.14 0.01 0.02 -0.04 2.39 2.52 1qomA1 GLN 143 HE21 0.09 0.25 0.20 -0.04 6.97 7.46 1qomA1 GLN 143 HE22 0.06 -0.03 0.02 -0.04 7.69 7.70 1qomA1 TYR 144 H -0.33 0.50 -0.03 -0.55 8.29 7.88 1qomA1 TYR 144 HA -1.64 0.06 0.38 -0.75 4.56 2.61 1qomA1 TYR 144 HB2 -1.11 0.07 0.14 -0.04 3.06 2.12 1qomA1 TYR 144 HB3 -0.58 0.03 0.22 -0.04 2.98 2.62 1qomA1 TYR 144 HD2 -1.06 0.05 -0.08 -0.04 7.15 6.03 1qomA1 TYR 144 HE2 -0.58 0.08 -0.34 -0.04 6.85 5.97 1qomA1 TYR 145 H -0.02 0.55 -0.02 -0.55 8.29 8.25 1qomA1 TYR 145 HA -0.18 -0.02 0.46 -0.75 4.56 4.06 1qomA1 TYR 145 HB2 -0.81 0.22 0.12 -0.04 3.06 2.55 1qomA1 TYR 145 HB3 -0.46 -0.10 -0.01 -0.04 2.98 2.37 1qomA1 TYR 145 HD2 -0.09 0.08 0.07 -0.04 7.15 7.17 1qomA1 TYR 145 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.68 1qomA1 GLY 146 H -0.11 0.32 -0.58 -0.55 8.43 7.51 1qomA1 GLY 146 HA2 0.01 -0.04 0.47 -0.51 4.01 3.94 1qomA1 GLY 146 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 1qomA1 SER 147 H -0.18 0.21 -0.59 -0.55 8.46 7.35 1qomA1 SER 147 HA -0.02 0.06 0.42 -0.75 4.49 4.19 1qomA1 SER 147 HB2 -0.05 0.09 0.16 -0.04 3.95 4.10 1qomA1 SER 147 HB3 -0.39 0.20 0.30 -0.04 3.93 4.00 1qomA1 PHE 148 H -0.07 0.11 0.01 -0.55 8.34 7.83 1qomA1 PHE 148 HA -0.08 -0.04 0.27 -0.75 4.62 4.03 1qomA1 PHE 148 HB2 -0.21 0.02 0.09 -0.04 3.15 3.00 1qomA1 PHE 148 HB3 -0.08 -0.03 -0.17 -0.04 3.06 2.75 1qomA1 PHE 148 HD2 -0.10 -0.10 -0.03 -0.04 7.28 7.01 1qomA1 PHE 148 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 1qomA1 PHE 148 HZ -0.02 0.00 0.01 -0.04 7.32 7.28 1qomA1 LYS 149 H -0.10 0.04 0.13 -0.55 8.42 7.94 1qomA1 LYS 149 HA 0.05 0.19 0.39 -0.75 4.32 4.19 1qomA1 LYS 149 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 1qomA1 LYS 149 HB3 0.16 -0.07 0.05 -0.04 1.79 1.90 1qomA1 LYS 149 HG2 0.06 0.02 0.04 -0.04 1.46 1.54 1qomA1 LYS 149 HG3 0.02 0.04 0.09 -0.04 1.46 1.56 1qomA1 LYS 149 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1qomA1 LYS 149 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 1qomA1 LYS 149 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1qomA1 LYS 149 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1qomA1 GLU 150 H 0.38 0.02 -0.38 -0.55 8.60 8.08 1qomA1 GLU 150 HA 0.07 0.19 0.85 -0.75 4.29 4.64 1qomA1 GLU 150 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1qomA1 GLU 150 HB3 0.06 0.06 -0.00 -0.04 1.99 2.06 1qomA1 GLU 150 HG2 0.19 -0.10 0.01 -0.04 2.34 2.40 1qomA1 GLU 150 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 1qomA1 ALA 151 H 0.07 0.26 -0.05 -0.55 8.40 8.13 1qomA1 ALA 151 HA 0.07 0.05 0.31 -0.75 4.34 4.01 1qomA1 ALA 151 HB3 0.09 0.03 0.03 -0.04 1.41 1.51 1qomA1 LYS 152 H 0.12 0.23 0.08 -0.55 8.42 8.29 1qomA1 LYS 152 HA 0.01 0.17 0.74 -0.75 4.32 4.49 1qomA1 LYS 152 HB2 0.18 -0.03 0.23 -0.04 1.87 2.21 1qomA1 LYS 152 HB3 0.03 -0.07 0.16 -0.04 1.79 1.88 1qomA1 LYS 152 HG2 -0.11 0.06 0.02 -0.04 1.46 1.40 1qomA1 LYS 152 HG3 -0.10 0.08 0.03 -0.04 1.46 1.43 1qomA1 LYS 152 HD2 0.06 -0.02 0.03 -0.04 1.69 1.73 1qomA1 LYS 152 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 1qomA1 LYS 152 HE2 -0.45 0.02 0.00 -0.04 2.99 2.53 1qomA1 LYS 152 HE3 -0.61 0.04 -0.01 -0.04 2.99 2.37 1qomA1 ILE 153 H 0.03 0.46 -0.23 -0.55 8.25 7.97 1qomA1 ILE 153 HA 0.07 0.10 0.29 -0.75 4.18 3.88 1qomA1 ILE 153 HB -0.01 -0.07 0.07 -0.04 1.89 1.84 1qomA1 ILE 153 HG12 0.03 0.06 -0.00 -0.04 1.49 1.54 1qomA1 ILE 153 HG13 0.02 0.10 0.06 -0.04 1.21 1.34 1qomA1 ILE 153 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.82 1qomA1 ILE 153 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1qomA1 GLU 154 H -0.02 0.17 -0.09 -0.55 8.60 8.11 1qomA1 GLU 154 HA -0.05 0.09 0.44 -0.75 4.29 4.01 1qomA1 GLU 154 HB2 -0.02 0.05 0.00 -0.04 2.09 2.08 1qomA1 GLU 154 HB3 -0.02 0.06 0.11 -0.04 1.99 2.09 1qomA1 GLU 154 HG2 -0.01 -0.19 0.03 -0.04 2.34 2.13 1qomA1 GLU 154 HG3 -0.01 0.08 0.02 -0.04 2.34 2.39 1qomA1 GLU 155 H -0.02 0.15 -0.19 -0.55 8.60 7.99 1qomA1 GLU 155 HA -0.04 0.03 0.42 -0.75 4.29 3.94 1qomA1 GLU 155 HB2 0.09 0.14 0.11 -0.04 2.09 2.39 1qomA1 GLU 155 HB3 0.11 -0.00 0.05 -0.04 1.99 2.10 1qomA1 GLU 155 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1qomA1 GLU 155 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 1qomA1 HIS 156 H -0.13 0.53 -0.18 -0.55 8.41 8.07 1qomA1 HIS 156 HA -1.54 0.02 0.45 -0.75 4.63 2.82 1qomA1 HIS 156 HB2 -0.27 -0.03 -0.06 -0.04 3.26 2.86 1qomA1 HIS 156 HB3 -0.20 0.17 0.22 -0.04 3.20 3.35 1qomA1 HIS 156 HD2 -0.01 -0.02 -0.10 -0.04 6.97 6.79 1qomA1 HIS 156 HE1 -0.01 0.01 -0.10 -0.04 7.75 7.61 1qomA1 LEU 157 H -0.14 0.78 0.05 -0.55 8.37 8.52 1qomA1 LEU 157 HA -0.18 0.03 0.41 -0.75 4.35 3.85 1qomA1 LEU 157 HB2 -0.10 0.11 0.26 -0.04 1.64 1.88 1qomA1 LEU 157 HB3 -0.10 -0.04 0.04 -0.04 1.64 1.51 1qomA1 LEU 157 HG -0.13 -0.01 0.02 -0.04 1.64 1.47 1qomA1 LEU 157 HD13 -0.29 0.07 0.01 -0.04 0.93 0.69 1qomA1 LEU 157 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 1qomA1 ALA 158 H -0.09 0.86 0.06 -0.55 8.40 8.68 1qomA1 ALA 158 HA -0.05 -0.02 0.32 -0.75 4.34 3.84 1qomA1 ALA 158 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.44 1qomA1 ARG 159 H -0.14 0.67 -0.30 -0.55 8.46 8.14 1qomA1 ARG 159 HA 0.00 -0.03 0.44 -0.75 4.34 4.00 1qomA1 ARG 159 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 1qomA1 ARG 159 HB3 -0.17 0.13 0.20 -0.04 1.80 1.91 1qomA1 ARG 159 HG2 0.28 -0.03 0.01 -0.04 1.67 1.90 1qomA1 ARG 159 HG3 0.08 -0.00 -0.12 -0.04 1.67 1.59 1qomA1 ARG 159 HD2 0.06 -0.02 0.07 -0.04 3.22 3.29 1qomA1 ARG 159 HD3 0.10 -0.03 0.03 -0.04 3.22 3.28 1qomA1 LEU 160 H -0.06 0.65 -0.04 -0.55 8.37 8.37 1qomA1 LEU 160 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 1qomA1 LEU 160 HB2 -0.06 0.15 0.27 -0.04 1.64 1.95 1qomA1 LEU 160 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.54 1qomA1 LEU 160 HG 0.10 0.03 0.04 -0.04 1.64 1.77 1qomA1 LEU 160 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.72 1qomA1 LEU 160 HD23 0.03 0.01 0.05 -0.04 0.89 0.93 1qomA1 GLU 161 H -0.05 0.70 -0.13 -0.55 8.60 8.58 1qomA1 GLU 161 HA -0.03 -0.01 0.37 -0.75 4.29 3.86 1qomA1 GLU 161 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.03 1qomA1 GLU 161 HB3 -0.04 0.15 0.16 -0.04 1.99 2.23 1qomA1 GLU 161 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.22 1qomA1 GLU 161 HG3 -0.02 0.03 -0.38 -0.04 2.34 1.93 1qomA1 ALA 162 H -0.02 0.70 0.01 -0.55 8.40 8.54 1qomA1 ALA 162 HA -0.00 -0.02 0.41 -0.75 4.34 3.97 1qomA1 ALA 162 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1qomA1 VAL 163 H -0.02 0.64 -0.26 -0.55 8.24 8.05 1qomA1 VAL 163 HA -0.01 0.02 0.57 -0.75 4.13 3.95 1qomA1 VAL 163 HB -0.07 0.10 0.14 -0.04 2.12 2.25 1qomA1 VAL 163 HG13 -0.41 -0.02 -0.16 -0.04 0.97 0.34 1qomA1 VAL 163 HG23 0.06 0.07 0.01 -0.04 0.95 1.04 1qomA1 THR 164 H -0.05 0.71 0.08 -0.55 8.28 8.46 1qomA1 THR 164 HA -0.08 -0.01 0.37 -0.75 4.39 3.92 1qomA1 THR 164 HB -0.04 0.07 0.19 -0.04 4.32 4.50 1qomA1 THR 164 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.09 1qomA1 LYS 165 H -0.03 0.57 -0.17 -0.55 8.42 8.25 1qomA1 LYS 165 HA -0.01 -0.00 0.33 -0.75 4.32 3.88 1qomA1 LYS 165 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 1qomA1 LYS 165 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 1qomA1 LYS 165 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 1qomA1 LYS 165 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1qomA1 LYS 165 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1qomA1 LYS 165 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1qomA1 LYS 165 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1qomA1 LYS 165 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.98 1qomA1 GLU 166 H -0.00 0.50 -0.15 -0.55 8.60 8.40 1qomA1 GLU 166 HA 0.02 -0.03 0.40 -0.75 4.29 3.93 1qomA1 GLU 166 HB2 0.04 0.09 0.24 -0.04 2.09 2.42 1qomA1 GLU 166 HB3 0.05 0.07 0.26 -0.04 1.99 2.33 1qomA1 GLU 166 HG2 0.11 0.09 0.04 -0.04 2.34 2.53 1qomA1 GLU 166 HG3 0.06 -0.04 0.13 -0.04 2.34 2.44 1qomA1 ILE 167 H -0.03 0.71 -0.23 -0.55 8.25 8.15 1qomA1 ILE 167 HA 0.04 0.14 0.45 -0.75 4.18 4.06 1qomA1 ILE 167 HB -0.06 0.12 0.16 -0.04 1.89 2.06 1qomA1 ILE 167 HG12 -0.22 -0.07 -0.17 -0.04 1.49 0.99 1qomA1 ILE 167 HG13 -0.20 0.45 -0.01 -0.04 1.21 1.40 1qomA1 ILE 167 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1qomA1 ILE 167 HD13 -0.32 -0.04 -0.16 -0.04 0.88 0.32 1qomA1 GLU 168 H -0.02 0.66 0.08 -0.55 8.60 8.78 1qomA1 GLU 168 HA -0.00 -0.01 0.37 -0.75 4.29 3.90 1qomA1 GLU 168 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 1qomA1 GLU 168 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.00 1qomA1 GLU 168 HG2 -0.01 0.22 0.20 -0.04 2.34 2.70 1qomA1 GLU 168 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 1qomA1 THR 169 H 0.01 0.13 -0.92 -0.55 8.28 6.94 1qomA1 THR 169 HA 0.01 0.10 0.77 -0.75 4.39 4.52 1qomA1 THR 169 HB 0.02 0.07 0.14 -0.04 4.32 4.50 1qomA1 THR 169 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.10 1qomA1 THR 170 H 0.03 0.46 0.22 -0.55 8.28 8.44 1qomA1 THR 170 HA 0.02 0.20 1.07 -0.75 4.39 4.93 1qomA1 THR 170 HB 0.05 -0.11 -0.00 -0.04 4.32 4.22 1qomA1 THR 170 HG23 0.03 -0.02 0.04 -0.04 1.22 1.22 1qomA1 GLY 171 H 0.03 0.55 0.33 -0.55 8.43 8.80 1qomA1 GLY 171 HA2 0.02 -0.02 0.36 -0.51 4.01 3.87 1qomA1 GLY 171 HA3 0.02 0.13 0.82 -0.51 4.01 4.48 1qomA1 THR 172 H 0.06 0.20 0.01 -0.55 8.28 8.00 1qomA1 THR 172 HA 0.13 0.13 0.58 -0.75 4.39 4.47 1qomA1 THR 172 HB 0.03 0.03 -0.22 -0.04 4.32 4.12 1qomA1 THR 172 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1qomA1 TYR 173 H 0.05 0.31 0.18 -0.55 8.29 8.28 1qomA1 TYR 173 HA 0.01 0.10 0.44 -0.75 4.56 4.35 1qomA1 TYR 173 HB2 0.02 -0.03 0.10 -0.04 3.06 3.12 1qomA1 TYR 173 HB3 0.02 0.11 -0.25 -0.04 2.98 2.81 1qomA1 TYR 173 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.97 1qomA1 TYR 173 HE2 0.06 0.04 -0.07 -0.04 6.85 6.85 1qomA1 GLN 174 H 0.10 0.17 0.13 -0.55 8.47 8.33 1qomA1 GLN 174 HA -0.13 0.18 0.93 -0.75 4.36 4.59 1qomA1 GLN 174 HB2 0.03 -0.02 0.04 -0.04 2.15 2.15 1qomA1 GLN 174 HB3 0.00 0.05 -0.00 -0.04 2.02 2.02 1qomA1 GLN 174 HG2 0.01 -0.04 -0.16 -0.04 2.40 2.17 1qomA1 GLN 174 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1qomA1 GLN 174 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.85 1qomA1 GLN 174 HE22 -0.01 -0.01 -0.15 -0.04 7.69 7.48 1qomA1 LEU 175 H -0.04 0.16 0.13 -0.55 8.37 8.06 1qomA1 LEU 175 HA 0.06 0.12 0.69 -0.75 4.35 4.46 1qomA1 LEU 175 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 1qomA1 LEU 175 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1qomA1 LEU 175 HG -0.19 0.03 -0.14 -0.04 1.64 1.29 1qomA1 LEU 175 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 1qomA1 LEU 175 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.92 1qomA1 THR 176 H 0.02 0.12 0.14 -0.55 8.28 8.02 1qomA1 THR 176 HA 0.03 0.15 0.42 -0.75 4.39 4.23 1qomA1 THR 176 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 1qomA1 THR 176 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1qomA1 LEU 177 H 0.03 0.19 0.18 -0.55 8.37 8.22 1qomA1 LEU 177 HA 0.02 0.15 0.43 -0.75 4.35 4.19 1qomA1 LEU 177 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 1qomA1 LEU 177 HB3 0.03 -0.04 0.17 -0.04 1.64 1.77 1qomA1 LEU 177 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 1qomA1 LEU 177 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 1qomA1 LEU 177 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1qomA1 ASP 178 H 0.08 0.12 -0.03 -0.55 8.40 8.02 1qomA1 ASP 178 HA 0.13 0.10 0.30 -0.75 4.63 4.40 1qomA1 ASP 178 HB2 0.11 -0.00 0.11 -0.04 2.71 2.89 1qomA1 ASP 178 HB3 0.23 0.02 -0.02 -0.04 2.70 2.89 1qomA1 GLU 179 H 0.10 0.10 -0.95 -0.55 8.60 7.29 1qomA1 GLU 179 HA 0.45 0.13 0.53 -0.75 4.29 4.64 1qomA1 GLU 179 HB2 0.05 0.14 0.08 -0.04 2.09 2.31 1qomA1 GLU 179 HB3 0.27 0.05 -0.06 -0.04 1.99 2.21 1qomA1 GLU 179 HG2 -1.17 0.08 -0.01 -0.04 2.34 1.20 1qomA1 GLU 179 HG3 -0.68 -0.08 -0.07 -0.04 2.34 1.46 1qomA1 LEU 180 H 0.10 0.47 0.02 -0.55 8.37 8.41 1qomA1 LEU 180 HA 0.04 0.04 0.36 -0.75 4.35 4.04 1qomA1 LEU 180 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1qomA1 LEU 180 HB3 -0.05 0.02 -0.04 -0.04 1.64 1.53 1qomA1 LEU 180 HG -0.14 -0.01 -0.00 -0.04 1.64 1.44 1qomA1 LEU 180 HD13 -0.23 0.00 -0.05 -0.04 0.93 0.62 1qomA1 LEU 180 HD23 -0.33 0.00 -0.01 -0.04 0.89 0.51 1qomA1 ILE 181 H 0.10 0.48 -0.18 -0.55 8.25 8.10 1qomA1 ILE 181 HA 0.03 0.05 0.32 -0.75 4.18 3.82 1qomA1 ILE 181 HB 0.13 -0.02 0.07 -0.04 1.89 2.03 1qomA1 ILE 181 HG12 -0.01 0.03 0.01 -0.04 1.49 1.47 1qomA1 ILE 181 HG13 0.02 0.01 -0.02 -0.04 1.21 1.17 1qomA1 ILE 181 HG23 0.09 0.03 -0.14 -0.04 0.93 0.86 1qomA1 ILE 181 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1qomA1 PHE 182 H 0.35 0.38 -0.17 -0.55 8.34 8.34 1qomA1 PHE 182 HA 0.11 0.02 0.31 -0.75 4.62 4.31 1qomA1 PHE 182 HB2 0.02 -0.02 0.15 -0.04 3.15 3.25 1qomA1 PHE 182 HB3 0.28 0.08 0.23 -0.04 3.06 3.61 1qomA1 PHE 182 HD2 0.16 0.02 -0.06 -0.04 7.28 7.36 1qomA1 PHE 182 HE2 -0.08 0.02 -0.04 -0.04 7.38 7.24 1qomA1 PHE 182 HZ -0.07 0.05 -0.24 -0.04 7.32 7.01 1qomA1 ALA 183 H 0.38 0.49 -0.44 -0.55 8.40 8.29 1qomA1 ALA 183 HA 0.18 -0.00 0.36 -0.75 4.34 4.13 1qomA1 ALA 183 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1qomA1 THR 184 H 0.02 0.81 0.04 -0.55 8.28 8.61 1qomA1 THR 184 HA -0.01 -0.04 0.23 -0.75 4.39 3.81 1qomA1 THR 184 HB 0.04 -0.03 -0.08 -0.04 4.32 4.21 1qomA1 THR 184 HG23 -0.07 -0.00 -0.03 -0.04 1.22 1.07 1qomA1 LYS 185 H 0.07 0.53 -0.28 -0.55 8.42 8.18 1qomA1 LYS 185 HA 0.36 0.04 0.41 -0.75 4.32 4.38 1qomA1 LYS 185 HB2 0.13 0.03 0.06 -0.04 1.87 2.05 1qomA1 LYS 185 HB3 0.46 -0.01 -0.06 -0.04 1.79 2.13 1qomA1 LYS 185 HG2 0.26 0.12 -0.02 -0.04 1.46 1.77 1qomA1 LYS 185 HG3 0.14 0.02 -0.05 -0.04 1.46 1.53 1qomA1 LYS 185 HD2 0.16 -0.10 -0.10 -0.04 1.69 1.61 1qomA1 LYS 185 HD3 0.14 0.00 0.01 -0.04 1.68 1.78 1qomA1 LYS 185 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.89 1qomA1 LYS 185 HE3 0.05 -0.08 -0.06 -0.04 2.99 2.86 1qomA1 MET 186 H -0.19 0.58 -0.04 -0.55 8.47 8.27 1qomA1 MET 186 HA -0.28 -0.00 0.40 -0.75 4.52 3.88 1qomA1 MET 186 HB2 -0.30 0.11 0.23 -0.04 2.15 2.15 1qomA1 MET 186 HB3 -0.23 -0.01 0.01 -0.04 2.03 1.76 1qomA1 MET 186 HG2 -0.95 0.18 0.12 -0.04 2.63 1.95 1qomA1 MET 186 HG3 -0.99 -0.07 0.02 -0.04 2.56 1.47 1qomA1 MET 186 HE3 -0.22 0.01 -0.01 -0.04 2.10 1.84 1qomA1 ALA 187 H -0.14 0.66 -0.18 -0.55 8.40 8.19 1qomA1 ALA 187 HA -0.25 0.22 -0.04 -0.75 4.34 3.52 1qomA1 ALA 187 HB3 -0.80 -0.01 -0.19 -0.04 1.41 0.37 1qomA1 TRP 188 H 0.21 0.46 -0.34 -0.55 7.97 7.76 1qomA1 TRP 188 HA -0.00 -0.04 0.40 -0.75 4.62 4.22 1qomA1 TRP 188 HB2 0.01 0.02 0.06 -0.04 3.23 3.27 1qomA1 TRP 188 HB3 0.00 0.20 0.18 -0.04 3.23 3.57 1qomA1 TRP 188 HD1 -0.17 -0.02 0.01 -0.04 7.22 7.00 1qomA1 TRP 188 HE1 -0.16 -0.18 -0.24 -0.04 10.20 9.57 1qomA1 TRP 188 HE3 -0.00 0.09 -0.08 -0.04 7.59 7.55 1qomA1 TRP 188 HZ2 -0.26 -0.06 -0.24 -0.04 7.44 6.84 1qomA1 TRP 188 HZ3 -0.09 0.19 -0.33 -0.04 7.13 6.86 1qomA1 TRP 188 HH2 -0.22 0.05 -0.21 -0.04 7.19 6.77 1qomA1 ARG 189 H -0.03 0.77 -0.03 -0.55 8.46 8.63 1qomA1 ARG 189 HA -0.34 -0.06 0.36 -0.75 4.34 3.54 1qomA1 ARG 189 HB2 -0.38 0.10 0.12 -0.04 1.90 1.70 1qomA1 ARG 189 HB3 -0.31 0.13 0.13 -0.04 1.80 1.71 1qomA1 ARG 189 HG2 -0.42 0.01 0.02 -0.04 1.67 1.23 1qomA1 ARG 189 HG3 -0.73 -0.05 0.07 -0.04 1.67 0.92 1qomA1 ARG 189 HD2 -1.71 -0.05 -0.07 -0.04 3.22 1.35 1qomA1 ARG 189 HD3 -0.69 0.01 -0.03 -0.04 3.22 2.47 1qomA1 ASN 190 H -0.10 0.31 -0.78 -0.55 8.53 7.41 1qomA1 ASN 190 HA -0.07 0.09 0.70 -0.75 4.76 4.73 1qomA1 ASN 190 HB2 -0.04 0.16 0.08 -0.04 2.88 3.04 1qomA1 ASN 190 HB3 0.13 -0.22 0.16 -0.04 2.79 2.82 1qomA1 ASN 190 HD21 -0.03 -0.05 -0.26 -0.04 7.03 6.65 1qomA1 ASN 190 HD22 0.03 0.31 -0.29 -0.04 7.74 7.75 1qomA1 ALA 191 H -0.06 0.66 -0.27 -0.55 8.40 8.19 1qomA1 ALA 191 HA -0.40 0.08 0.79 -0.75 4.34 4.05 1qomA1 ALA 191 HB3 -0.06 -0.02 0.18 -0.04 1.41 1.47 1qomA1 PRO 192 HA -0.02 0.50 0.35 -0.51 4.44 4.76 1qomA1 PRO 192 HB2 -0.03 -0.16 -0.16 -0.04 2.28 1.89 1qomA1 PRO 192 HB3 -0.06 0.03 -0.11 -0.04 2.02 1.83 1qomA1 PRO 192 HG2 -0.07 -0.05 0.02 -0.04 2.03 1.89 1qomA1 PRO 192 HG3 0.10 0.01 -0.01 -0.04 2.03 2.09 1qomA1 PRO 192 HD2 -0.24 0.04 0.31 -0.04 3.68 3.76 1qomA1 PRO 192 HD3 0.14 0.45 0.31 -0.04 3.65 4.52 1qomA1 ARG 193 H -0.13 0.12 -0.34 -0.55 8.46 7.56 1qomA1 ARG 193 HA 0.03 0.12 0.74 -0.75 4.34 4.47 1qomA1 ARG 193 HB2 -0.31 0.04 0.00 -0.04 1.90 1.59 1qomA1 ARG 193 HB3 -0.12 -0.02 0.09 -0.04 1.80 1.71 1qomA1 ARG 193 HG2 -0.49 -0.05 -0.05 -0.04 1.67 1.05 1qomA1 ARG 193 HG3 -0.33 -0.04 -0.10 -0.04 1.67 1.16 1qomA1 ARG 193 HD2 -0.68 0.05 -0.00 -0.04 3.22 2.55 1qomA1 ARG 193 HD3 -2.55 -0.02 -0.00 -0.04 3.22 0.61 1qomA1 CYS 194 H -0.02 0.45 -0.21 -0.55 8.50 8.18 1qomA1 CYS 194 HA 0.03 0.07 0.79 -0.75 4.58 4.72 1qomA1 CYS 194 HB2 0.05 0.00 -0.00 -0.04 2.97 2.98 1qomA1 CYS 194 HB3 0.13 0.24 0.09 -0.04 2.97 3.40 1qomA1 ILE 195 H -0.04 0.12 0.16 -0.55 8.25 7.94 1qomA1 ILE 195 HA -0.42 0.25 0.68 -0.75 4.18 3.94 1qomA1 ILE 195 HB -0.19 0.11 0.03 -0.04 1.89 1.80 1qomA1 ILE 195 HG12 -0.06 -0.00 0.03 -0.04 1.49 1.42 1qomA1 ILE 195 HG13 -0.65 0.04 0.08 -0.04 1.21 0.63 1qomA1 ILE 195 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1qomA1 ILE 195 HD13 -0.13 0.03 -0.00 -0.04 0.88 0.73 1qomA1 GLY 196 H 0.05 0.07 -0.03 -0.55 8.43 7.97 1qomA1 GLY 196 HA2 0.03 0.13 0.49 -0.51 4.01 4.16 1qomA1 GLY 196 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1qomA1 ARG 197 H 0.01 0.22 -0.77 -0.55 8.46 7.37 1qomA1 ARG 197 HA -0.86 0.04 0.12 -0.75 4.34 2.89 1qomA1 ARG 197 HB2 -0.05 0.07 -0.04 -0.04 1.90 1.84 1qomA1 ARG 197 HB3 -0.54 0.03 0.04 -0.04 1.80 1.29 1qomA1 ARG 197 HG2 -0.60 -0.03 -0.15 -0.04 1.67 0.85 1qomA1 ARG 197 HG3 -0.01 -0.17 -0.12 -0.04 1.67 1.33 1qomA1 ARG 197 HD2 -0.04 0.04 0.04 -0.04 3.22 3.21 1qomA1 ARG 197 HD3 -0.02 0.15 0.07 -0.04 3.22 3.38 1qomA1 ILE 198 H -0.17 0.16 -0.58 -0.55 8.25 7.11 1qomA1 ILE 198 HA -0.24 0.13 0.53 -0.75 4.18 3.84 1qomA1 ILE 198 HB 0.02 0.05 0.02 -0.04 1.89 1.94 1qomA1 ILE 198 HG12 0.01 -0.02 0.09 -0.04 1.49 1.54 1qomA1 ILE 198 HG13 0.12 0.00 0.12 -0.04 1.21 1.41 1qomA1 ILE 198 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1qomA1 ILE 198 HD13 0.07 0.05 0.06 -0.04 0.88 1.02 1qomA1 GLN 199 H -0.30 0.48 -0.17 -0.55 8.47 7.93 1qomA1 GLN 199 HA -0.17 0.11 0.66 -0.75 4.36 4.20 1qomA1 GLN 199 HB2 0.08 0.15 0.08 -0.04 2.15 2.42 1qomA1 GLN 199 HB3 0.15 0.05 0.16 -0.04 2.02 2.35 1qomA1 GLN 199 HG2 0.07 -0.08 -0.05 -0.04 2.40 2.29 1qomA1 GLN 199 HG3 -0.14 -0.03 0.04 -0.04 2.39 2.22 1qomA1 GLN 199 HE21 0.25 -0.00 -0.01 -0.04 6.97 7.17 1qomA1 GLN 199 HE22 0.28 -0.04 -0.05 -0.04 7.69 7.83 1qomA1 TRP 200 H -0.58 0.36 -0.50 -0.55 7.97 6.71 1qomA1 TRP 200 HA -1.63 0.04 0.17 -0.75 4.62 2.45 1qomA1 TRP 200 HB2 -0.53 0.03 0.02 -0.04 3.23 2.71 1qomA1 TRP 200 HB3 -1.03 0.14 0.08 -0.04 3.23 2.37 1qomA1 TRP 200 HD1 -0.41 0.28 0.12 -0.04 7.22 7.17 1qomA1 TRP 200 HE1 -0.04 -0.02 -0.01 -0.04 10.20 10.09 1qomA1 TRP 200 HE3 -0.14 -0.03 -0.36 -0.04 7.59 7.02 1qomA1 TRP 200 HZ2 -0.07 -0.01 -0.04 -0.04 7.44 7.29 1qomA1 TRP 200 HZ3 -0.09 -0.03 -0.10 -0.04 7.13 6.87 1qomA1 TRP 200 HH2 -0.07 -0.02 -0.05 -0.04 7.19 7.01 1qomA1 SER 201 H -1.36 0.11 -0.39 -0.55 8.46 6.27 1qomA1 SER 201 HA -0.68 0.10 0.49 -0.75 4.49 3.64 1qomA1 SER 201 HB2 -0.69 -0.03 0.06 -0.04 3.95 3.25 1qomA1 SER 201 HB3 -2.05 0.00 0.02 -0.04 3.93 1.86 1qomA1 ASN 202 H -0.20 0.46 -0.29 -0.55 8.53 7.96 1qomA1 ASN 202 HA -0.04 0.10 0.84 -0.75 4.76 4.91 1qomA1 ASN 202 HB2 0.07 0.04 0.24 -0.04 2.88 3.19 1qomA1 ASN 202 HB3 0.06 -0.02 0.07 -0.04 2.79 2.86 1qomA1 ASN 202 HD21 -0.11 -0.03 -0.10 -0.04 7.03 6.74 1qomA1 ASN 202 HD22 -0.08 0.08 -0.11 -0.04 7.74 7.60 1qomA1 LEU 203 H 0.02 0.29 -0.00 -0.55 8.37 8.13 1qomA1 LEU 203 HA 0.04 0.21 0.65 -0.75 4.35 4.50 1qomA1 LEU 203 HB2 0.32 0.11 -0.28 -0.04 1.64 1.74 1qomA1 LEU 203 HB3 0.14 -0.01 -0.15 -0.04 1.64 1.58 1qomA1 LEU 203 HG -0.08 -0.03 -0.48 -0.04 1.64 1.01 1qomA1 LEU 203 HD13 -0.26 -0.01 -0.25 -0.04 0.93 0.37 1qomA1 LEU 203 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.66 1qomA1 GLN 204 H -0.10 0.44 0.20 -0.55 8.47 8.47 1qomA1 GLN 204 HA -0.23 0.11 0.90 -0.75 4.36 4.38 1qomA1 GLN 204 HB2 -0.12 0.08 0.03 -0.04 2.15 2.10 1qomA1 GLN 204 HB3 -0.49 -0.03 0.12 -0.04 2.02 1.58 1qomA1 GLN 204 HG2 -1.22 0.02 -0.08 -0.04 2.40 1.08 1qomA1 GLN 204 HG3 -1.34 -0.03 -0.22 -0.04 2.39 0.76 1qomA1 GLN 204 HE21 -0.13 -0.03 0.05 -0.04 6.97 6.82 1qomA1 GLN 204 HE22 -0.37 0.07 -0.01 -0.04 7.69 7.34 1qomA1 VAL 205 H -0.35 0.18 0.16 -0.55 8.24 7.68 1qomA1 VAL 205 HA -0.39 0.37 1.09 -0.75 4.13 4.45 1qomA1 VAL 205 HB -0.15 -0.07 0.09 -0.04 2.12 1.94 1qomA1 VAL 205 HG13 -0.16 -0.02 -0.22 -0.04 0.97 0.54 1qomA1 VAL 205 HG23 -0.10 0.03 -0.19 -0.04 0.95 0.64 1qomA1 PHE 206 H -0.37 0.81 0.41 -0.55 8.34 8.63 1qomA1 PHE 206 HA -0.18 0.12 0.93 -0.75 4.62 4.72 1qomA1 PHE 206 HB2 -0.35 -0.01 0.19 -0.04 3.15 2.93 1qomA1 PHE 206 HB3 -0.21 -0.01 -0.02 -0.04 3.06 2.77 1qomA1 PHE 206 HD2 -0.32 -0.00 -0.11 -0.04 7.28 6.81 1qomA1 PHE 206 HE2 -0.16 0.02 -0.11 -0.04 7.38 7.09 1qomA1 PHE 206 HZ -1.02 0.04 -0.11 -0.04 7.32 6.18 1qomA1 ASP 207 H -0.01 0.22 0.09 -0.55 8.40 8.15 1qomA1 ASP 207 HA -0.16 0.14 0.62 -0.75 4.63 4.47 1qomA1 ASP 207 HB2 -0.06 0.04 0.12 -0.04 2.71 2.77 1qomA1 ASP 207 HB3 -0.04 0.01 0.25 -0.04 2.70 2.88 1qomA1 ALA 208 H -0.35 0.65 0.21 -0.55 8.40 8.36 1qomA1 ALA 208 HA -0.42 0.10 0.73 -0.75 4.34 3.99 1qomA1 ALA 208 HB3 -1.11 0.01 -0.10 -0.04 1.41 0.18 1qomA1 ARG 209 H -0.15 0.07 -0.38 -0.55 8.46 7.45 1qomA1 ARG 209 HA -0.09 0.12 0.16 -0.75 4.34 3.77 1qomA1 ARG 209 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.78 1qomA1 ARG 209 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.74 1qomA1 ARG 209 HG2 0.14 0.09 -0.06 -0.04 1.67 1.79 1qomA1 ARG 209 HG3 -0.08 0.09 -0.07 -0.04 1.67 1.58 1qomA1 ARG 209 HD2 0.11 -0.04 0.02 -0.04 3.22 3.27 1qomA1 ARG 209 HD3 0.13 0.02 -0.00 -0.04 3.22 3.32 1qomA1 ASN 210 H -0.06 0.08 -0.26 -0.55 8.53 7.74 1qomA1 ASN 210 HA -0.02 0.18 0.61 -0.75 4.76 4.78 1qomA1 ASN 210 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 1qomA1 ASN 210 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 1qomA1 ASN 210 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1qomA1 ASN 210 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.67 1qomA1 CYS 211 H -0.08 0.27 -0.58 -0.55 8.50 7.57 1qomA1 CYS 211 HA 0.13 -0.05 0.35 -0.75 4.58 4.26 1qomA1 CYS 211 HB2 0.01 -0.02 0.08 -0.04 2.97 2.99 1qomA1 CYS 211 HB3 0.00 0.21 0.08 -0.04 2.97 3.22 1qomA1 SER 212 H 0.19 -0.16 0.19 -0.55 8.46 8.12 1qomA1 SER 212 HA 0.42 0.18 0.51 -0.75 4.49 4.85 1qomA1 SER 212 HB2 0.13 -0.03 0.11 -0.04 3.95 4.11 1qomA1 SER 212 HB3 0.12 0.22 -0.09 -0.04 3.93 4.14 1qomA1 THR 213 H 0.19 -0.02 0.19 -0.55 8.28 8.08 1qomA1 THR 213 HA 0.07 0.37 1.01 -0.75 4.39 5.08 1qomA1 THR 213 HB 0.08 -0.19 0.04 -0.04 4.32 4.21 1qomA1 THR 213 HG23 0.05 0.07 -0.01 -0.04 1.22 1.29 1qomA1 ALA 214 H 0.04 0.28 0.13 -0.55 8.40 8.30 1qomA1 ALA 214 HA -0.05 0.11 0.31 -0.75 4.34 3.96 1qomA1 ALA 214 HB3 0.14 0.06 0.07 -0.04 1.41 1.63 1qomA1 GLN 215 H 0.12 0.12 -0.10 -0.55 8.47 8.07 1qomA1 GLN 215 HA -0.15 0.12 0.31 -0.75 4.36 3.89 1qomA1 GLN 215 HB2 0.24 0.05 0.08 -0.04 2.15 2.48 1qomA1 GLN 215 HB3 0.11 -0.04 0.03 -0.04 2.02 2.08 1qomA1 GLN 215 HG2 0.13 0.04 -0.04 -0.04 2.40 2.49 1qomA1 GLN 215 HG3 0.12 -0.02 -0.12 -0.04 2.39 2.33 1qomA1 GLN 215 HE21 0.43 0.05 -0.01 -0.04 6.97 7.40 1qomA1 GLN 215 HE22 0.23 -0.03 -0.01 -0.04 7.69 7.84 1qomA1 GLU 216 H 0.07 0.01 -0.41 -0.55 8.60 7.73 1qomA1 GLU 216 HA 0.03 0.09 0.39 -0.75 4.29 4.04 1qomA1 GLU 216 HB2 0.15 -0.12 0.17 -0.04 2.09 2.24 1qomA1 GLU 216 HB3 0.20 0.05 0.01 -0.04 1.99 2.21 1qomA1 GLU 216 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 1qomA1 GLU 216 HG3 0.07 -0.03 0.01 -0.04 2.34 2.34 1qomA1 MET 217 H 0.08 0.41 -0.30 -0.55 8.47 8.12 1qomA1 MET 217 HA 0.56 0.05 0.45 -0.75 4.52 4.84 1qomA1 MET 217 HB2 -0.09 0.23 0.23 -0.04 2.15 2.48 1qomA1 MET 217 HB3 -0.14 -0.02 -0.05 -0.04 2.03 1.77 1qomA1 MET 217 HG2 -0.37 0.01 -0.04 -0.04 2.63 2.19 1qomA1 MET 217 HG3 0.09 0.01 -0.12 -0.04 2.56 2.50 1qomA1 MET 217 HE3 -0.12 -0.07 -0.35 -0.04 2.10 1.52 1qomA1 PHE 218 H -0.10 0.56 -0.02 -0.55 8.34 8.23 1qomA1 PHE 218 HA -0.15 -0.01 0.27 -0.75 4.62 3.98 1qomA1 PHE 218 HB2 -1.04 0.03 0.07 -0.04 3.15 2.17 1qomA1 PHE 218 HB3 -0.42 0.18 0.15 -0.04 3.06 2.93 1qomA1 PHE 218 HD2 -0.03 -0.03 -0.00 -0.04 7.28 7.17 1qomA1 PHE 218 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.33 1qomA1 PHE 218 HZ 0.09 0.21 0.00 -0.04 7.32 7.58 1qomA1 GLN 219 H -0.05 0.43 -0.27 -0.55 8.47 8.03 1qomA1 GLN 219 HA -0.35 0.02 0.41 -0.75 4.36 3.68 1qomA1 GLN 219 HB2 -0.16 0.07 0.11 -0.04 2.15 2.14 1qomA1 GLN 219 HB3 -0.21 -0.02 0.01 -0.04 2.02 1.76 1qomA1 GLN 219 HG2 -0.15 -0.02 0.01 -0.04 2.40 2.20 1qomA1 GLN 219 HG3 -0.11 0.05 0.03 -0.04 2.39 2.31 1qomA1 GLN 219 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.83 1qomA1 GLN 219 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1qomA1 HIS 220 H 0.08 0.48 -0.22 -0.55 8.41 8.20 1qomA1 HIS 220 HA -0.12 -0.01 0.37 -0.75 4.63 4.11 1qomA1 HIS 220 HB2 0.17 0.21 0.25 -0.04 3.26 3.86 1qomA1 HIS 220 HB3 -0.14 -0.05 -0.07 -0.04 3.20 2.90 1qomA1 HIS 220 HD2 -0.20 -0.03 -0.07 -0.04 6.97 6.63 1qomA1 HIS 220 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 1qomA1 ILE 221 H 0.20 0.61 -0.12 -0.55 8.25 8.39 1qomA1 ILE 221 HA 0.21 0.03 0.38 -0.75 4.18 4.05 1qomA1 ILE 221 HB 0.17 0.09 0.08 -0.04 1.89 2.19 1qomA1 ILE 221 HG12 0.35 0.01 -0.06 -0.04 1.49 1.75 1qomA1 ILE 221 HG13 0.35 0.19 -0.15 -0.04 1.21 1.56 1qomA1 ILE 221 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 1qomA1 ILE 221 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 1qomA1 CYS 222 H -0.12 0.64 -0.10 -0.55 8.50 8.38 1qomA1 CYS 222 HA -0.05 -0.02 0.30 -0.75 4.58 4.05 1qomA1 CYS 222 HB2 -0.27 0.14 0.15 -0.04 2.97 2.95 1qomA1 CYS 222 HB3 -0.17 -0.05 0.01 -0.04 2.97 2.72 1qomA1 ARG 223 H -0.11 0.49 -0.26 -0.55 8.46 8.03 1qomA1 ARG 223 HA -0.09 -0.01 0.36 -0.75 4.34 3.85 1qomA1 ARG 223 HB2 -0.18 -0.02 0.09 -0.04 1.90 1.75 1qomA1 ARG 223 HB3 -0.20 0.18 0.14 -0.04 1.80 1.88 1qomA1 ARG 223 HG2 -0.66 0.02 -0.26 -0.04 1.67 0.72 1qomA1 ARG 223 HG3 -0.25 -0.05 0.00 -0.04 1.67 1.34 1qomA1 ARG 223 HD2 -0.22 -0.03 -0.02 -0.04 3.22 2.91 1qomA1 ARG 223 HD3 -0.29 0.01 -0.03 -0.04 3.22 2.87 1qomA1 HIS 224 H 0.05 0.48 -0.28 -0.55 8.41 8.12 1qomA1 HIS 224 HA 0.12 -0.00 0.34 -0.75 4.63 4.33 1qomA1 HIS 224 HB2 0.07 0.03 0.07 -0.04 3.26 3.39 1qomA1 HIS 224 HB3 0.06 0.11 0.18 -0.04 3.20 3.51 1qomA1 HIS 224 HD2 0.38 -0.04 -0.12 -0.04 6.97 7.14 1qomA1 HIS 224 HE1 -0.02 0.07 -0.37 -0.04 7.75 7.38 1qomA1 ILE 225 H 0.05 0.68 0.02 -0.55 8.25 8.45 1qomA1 ILE 225 HA -0.10 -0.03 0.25 -0.75 4.18 3.54 1qomA1 ILE 225 HB -0.01 0.09 0.07 -0.04 1.89 2.00 1qomA1 ILE 225 HG12 -0.09 -0.07 -0.06 -0.04 1.49 1.24 1qomA1 ILE 225 HG13 -0.01 0.16 -0.02 -0.04 1.21 1.30 1qomA1 ILE 225 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 1qomA1 ILE 225 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 1qomA1 LEU 226 H 0.03 0.51 -0.47 -0.55 8.37 7.89 1qomA1 LEU 226 HA 0.01 0.00 0.47 -0.75 4.35 4.08 1qomA1 LEU 226 HB2 -0.01 0.03 0.08 -0.04 1.64 1.69 1qomA1 LEU 226 HB3 0.02 0.11 0.19 -0.04 1.64 1.91 1qomA1 LEU 226 HG 0.02 0.01 -0.16 -0.04 1.64 1.46 1qomA1 LEU 226 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1qomA1 LEU 226 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1qomA1 TYR 227 H 0.20 0.69 0.08 -0.55 8.29 8.71 1qomA1 TYR 227 HA 0.07 -0.04 0.33 -0.75 4.56 4.16 1qomA1 TYR 227 HB2 0.12 -0.07 0.09 -0.04 3.06 3.16 1qomA1 TYR 227 HB3 0.30 0.08 0.14 -0.04 2.98 3.46 1qomA1 TYR 227 HD2 0.22 0.01 -0.24 -0.04 7.15 7.10 1qomA1 TYR 227 HE2 0.09 0.02 -0.16 -0.04 6.85 6.76 1qomA1 ALA 228 H 0.27 0.77 -0.16 -0.55 8.40 8.73 1qomA1 ALA 228 HA 0.17 0.13 0.44 -0.75 4.34 4.32 1qomA1 ALA 228 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.33 1qomA1 THR 229 H 0.02 0.48 -0.13 -0.55 8.28 8.10 1qomA1 THR 229 HA 0.03 -0.03 0.27 -0.75 4.39 3.91 1qomA1 THR 229 HB 0.00 0.07 0.22 -0.04 4.32 4.57 1qomA1 THR 229 HG23 0.01 -0.08 -0.03 -0.04 1.22 1.08 1qomA1 ASN 230 H -0.04 0.50 -0.12 -0.55 8.53 8.33 1qomA1 ASN 230 HA -0.06 -0.02 0.27 -0.75 4.76 4.19 1qomA1 ASN 230 HB2 -0.18 0.26 -0.18 -0.04 2.88 2.75 1qomA1 ASN 230 HB3 -0.08 0.22 -0.29 -0.04 2.79 2.60 1qomA1 ASN 230 HD21 -0.07 -0.13 0.05 -0.04 7.03 6.85 1qomA1 ASN 230 HD22 -0.08 0.28 0.08 -0.04 7.74 7.98 1qomA1 ASN 231 H -0.02 0.04 -0.31 -0.55 8.53 7.69 1qomA1 ASN 231 HA -0.02 -0.02 0.28 -0.75 4.76 4.24 1qomA1 ASN 231 HB2 -0.03 -0.09 -0.27 -0.04 2.88 2.46 1qomA1 ASN 231 HB3 -0.03 0.13 0.20 -0.04 2.79 3.05 1qomA1 ASN 231 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 1qomA1 ASN 231 HD22 -0.02 0.01 0.06 -0.04 7.74 7.74 1qomA1 GLY 232 H -0.01 0.12 -0.14 -0.55 8.43 7.85 1qomA1 GLY 232 HA2 -0.01 -0.13 0.46 -0.51 4.01 3.82 1qomA1 GLY 232 HA3 -0.03 0.42 0.80 -0.51 4.01 4.69 1qomA1 ASN 233 H -0.03 0.42 -0.55 -0.55 8.53 7.82 1qomA1 ASN 233 HA -0.07 -0.05 0.62 -0.75 4.76 4.51 1qomA1 ASN 233 HB2 -0.05 -0.00 0.14 -0.04 2.88 2.92 1qomA1 ASN 233 HB3 -0.05 0.11 0.21 -0.04 2.79 3.02 1qomA1 ASN 233 HD21 -0.05 -0.08 0.03 -0.04 7.03 6.89 1qomA1 ASN 233 HD22 -0.05 0.01 0.07 -0.04 7.74 7.72 1qomA1 ILE 234 H 0.01 0.34 -0.20 -0.55 8.25 7.86 1qomA1 ILE 234 HA 0.06 0.33 0.28 -0.75 4.18 4.10 1qomA1 ILE 234 HB 0.21 -0.15 0.04 -0.04 1.89 1.95 1qomA1 ILE 234 HG12 0.10 0.15 0.16 -0.04 1.49 1.86 1qomA1 ILE 234 HG13 0.23 0.00 0.12 -0.04 1.21 1.52 1qomA1 ILE 234 HG23 0.25 -0.03 -0.22 -0.04 0.93 0.89 1qomA1 ILE 234 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 1qomA1 ARG 235 H 0.09 0.69 0.27 -0.55 8.46 8.95 1qomA1 ARG 235 HA 0.26 0.05 0.90 -0.75 4.34 4.80 1qomA1 ARG 235 HB2 -0.13 0.10 0.08 -0.04 1.90 1.91 1qomA1 ARG 235 HB3 0.15 -0.05 -0.04 -0.04 1.80 1.81 1qomA1 ARG 235 HG2 0.03 -0.07 -0.04 -0.04 1.67 1.54 1qomA1 ARG 235 HG3 -0.07 0.29 -0.17 -0.04 1.67 1.67 1qomA1 ARG 235 HD2 -0.19 -0.11 -0.04 -0.04 3.22 2.84 1qomA1 ARG 235 HD3 -0.13 -0.07 -0.02 -0.04 3.22 2.96 1qomA1 SER 236 H 0.22 0.11 0.13 -0.55 8.46 8.38 1qomA1 SER 236 HA -0.03 0.23 0.54 -0.75 4.49 4.47 1qomA1 SER 236 HB2 -0.00 0.11 0.23 -0.04 3.95 4.25 1qomA1 SER 236 HB3 -0.34 0.01 0.14 -0.04 3.93 3.70 1qomA1 ALA 237 H -0.00 0.38 0.41 -0.55 8.40 8.65 1qomA1 ALA 237 HA -0.14 -0.01 0.70 -0.75 4.34 4.14 1qomA1 ALA 237 HB3 0.07 0.02 -0.13 -0.04 1.41 1.32 1qomA1 ILE 238 H -0.35 0.83 0.41 -0.55 8.25 8.59 1qomA1 ILE 238 HA -0.11 0.32 1.01 -0.75 4.18 4.64 1qomA1 ILE 238 HB -0.11 -0.02 -0.10 -0.04 1.89 1.62 1qomA1 ILE 238 HG12 -0.11 -0.14 -0.45 -0.04 1.49 0.75 1qomA1 ILE 238 HG13 0.02 0.25 -0.43 -0.04 1.21 1.00 1qomA1 ILE 238 HG23 -0.16 -0.03 -0.06 -0.04 0.93 0.65 1qomA1 ILE 238 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 1qomA1 THR 239 H -0.23 0.72 0.12 -0.55 8.28 8.34 1qomA1 THR 239 HA -0.24 0.07 1.10 -0.75 4.39 4.57 1qomA1 THR 239 HB -0.23 -0.03 -0.06 -0.04 4.32 3.96 1qomA1 THR 239 HG23 -0.06 0.02 0.04 -0.04 1.22 1.18 1qomA1 VAL 240 H -0.27 0.29 0.14 -0.55 8.24 7.85 1qomA1 VAL 240 HA -0.13 0.19 0.88 -0.75 4.13 4.31 1qomA1 VAL 240 HB -0.30 -0.14 0.15 -0.04 2.12 1.79 1qomA1 VAL 240 HG13 -0.63 0.06 -0.09 -0.04 0.97 0.27 1qomA1 VAL 240 HG23 -0.25 0.01 -0.10 -0.04 0.95 0.57 1qomA1 PHE 241 H 0.14 0.59 0.27 -0.55 8.34 8.78 1qomA1 PHE 241 HA -0.18 0.07 0.31 -0.75 4.62 4.06 1qomA1 PHE 241 HB2 0.01 0.20 0.11 -0.04 3.15 3.42 1qomA1 PHE 241 HB3 -0.16 0.01 0.13 -0.04 3.06 2.99 1qomA1 PHE 241 HD2 -0.06 0.08 -0.10 -0.04 7.28 7.16 1qomA1 PHE 241 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.31 1qomA1 PHE 241 HZ 0.05 -0.00 -0.05 -0.04 7.32 7.28 1qomA1 PRO 242 HA -0.04 -0.07 0.58 -0.51 4.44 4.40 1qomA1 PRO 242 HB2 -0.69 -0.06 0.15 -0.04 2.28 1.64 1qomA1 PRO 242 HB3 -0.26 0.06 0.15 -0.04 2.02 1.94 1qomA1 PRO 242 HG2 -1.29 -0.00 0.01 -0.04 2.03 0.70 1qomA1 PRO 242 HG3 -0.34 0.24 0.09 -0.04 2.03 1.98 1qomA1 PRO 242 HD2 -0.84 -0.02 0.17 -0.04 3.68 2.95 1qomA1 PRO 242 HD3 -0.14 0.21 0.23 -0.04 3.65 3.91 1qomA1 GLN 243 H 0.01 0.00 0.19 -0.55 8.47 8.12 1qomA1 GLN 243 HA -0.41 0.07 0.35 -0.75 4.36 3.62 1qomA1 GLN 243 HB2 -0.76 -0.08 0.17 -0.04 2.15 1.44 1qomA1 GLN 243 HB3 -0.93 -0.04 0.12 -0.04 2.02 1.12 1qomA1 GLN 243 HG2 -0.12 -0.09 0.04 -0.04 2.40 2.19 1qomA1 GLN 243 HG3 -0.18 0.16 -0.23 -0.04 2.39 2.10 1qomA1 GLN 243 HE21 -0.21 0.29 0.14 -0.04 6.97 7.16 1qomA1 GLN 243 HE22 -0.14 0.09 0.03 -0.04 7.69 7.62 1qomA1 ARG 244 H -0.31 0.20 0.29 -0.55 8.46 8.08 1qomA1 ARG 244 HA 0.00 0.05 0.70 -0.75 4.34 4.33 1qomA1 ARG 244 HB2 -0.08 0.20 0.16 -0.04 1.90 2.14 1qomA1 ARG 244 HB3 -0.09 -0.02 0.09 -0.04 1.80 1.74 1qomA1 ARG 244 HG2 -0.02 -0.03 -0.42 -0.04 1.67 1.16 1qomA1 ARG 244 HG3 0.01 -0.12 -0.10 -0.04 1.67 1.42 1qomA1 ARG 244 HD2 -0.04 0.05 -0.10 -0.04 3.22 3.09 1qomA1 ARG 244 HD3 -0.03 0.07 -0.20 -0.04 3.22 3.02 1qomA1 SER 245 H 0.04 -0.02 0.01 -0.55 8.46 7.95 1qomA1 SER 245 HA 0.00 0.23 0.79 -0.75 4.49 4.75 1qomA1 SER 245 HB2 0.07 0.06 0.08 -0.04 3.95 4.12 1qomA1 SER 245 HB3 0.08 0.11 0.02 -0.04 3.93 4.10 1qomA1 ASP 246 H 0.01 -0.04 0.11 -0.55 8.40 7.93 1qomA1 ASP 246 HA -0.02 0.23 0.58 -0.75 4.63 4.66 1qomA1 ASP 246 HB2 -0.07 0.17 -0.04 -0.04 2.71 2.73 1qomA1 ASP 246 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 1qomA1 GLY 247 H -0.05 -0.32 0.08 -0.55 8.43 7.59 1qomA1 GLY 247 HA2 -0.02 0.07 0.11 -0.51 4.01 3.65 1qomA1 GLY 247 HA3 -0.04 0.20 0.43 -0.51 4.01 4.09 1qomA1 LYS 248 H -0.14 -0.23 0.11 -0.55 8.42 7.62 1qomA1 LYS 248 HA -0.03 0.26 0.67 -0.75 4.32 4.47 1qomA1 LYS 248 HB2 -0.11 0.09 -0.16 -0.04 1.87 1.66 1qomA1 LYS 248 HB3 -0.28 -0.03 0.02 -0.04 1.79 1.47 1qomA1 LYS 248 HG2 -0.04 -0.01 0.18 -0.04 1.46 1.55 1qomA1 LYS 248 HG3 -0.04 0.06 0.18 -0.04 1.46 1.63 1qomA1 LYS 248 HD2 -0.05 0.04 0.04 -0.04 1.69 1.68 1qomA1 LYS 248 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.57 1qomA1 LYS 248 HE2 -0.03 -0.00 0.05 -0.04 2.99 2.97 1qomA1 LYS 248 HE3 -0.05 0.02 0.08 -0.04 2.99 3.00 1qomA1 HIS 249 H 0.03 -0.11 -0.01 -0.55 8.41 7.78 1qomA1 HIS 249 HA -0.01 0.27 0.38 -0.75 4.63 4.53 1qomA1 HIS 249 HB2 0.06 -0.18 0.14 -0.04 3.26 3.24 1qomA1 HIS 249 HB3 0.08 0.07 0.17 -0.04 3.20 3.47 1qomA1 HIS 249 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 1qomA1 HIS 249 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1qomA1 ASP 250 H 0.08 0.23 -0.27 -0.55 8.40 7.89 1qomA1 ASP 250 HA 0.21 0.20 0.70 -0.75 4.63 4.99 1qomA1 ASP 250 HB2 0.07 0.03 -0.12 -0.04 2.71 2.65 1qomA1 ASP 250 HB3 0.10 0.18 -0.25 -0.04 2.70 2.68 1qomA1 PHE 251 H 0.44 0.29 0.12 -0.55 8.34 8.63 1qomA1 PHE 251 HA -0.01 0.24 0.71 -0.75 4.62 4.81 1qomA1 PHE 251 HB2 0.05 0.12 0.16 -0.04 3.15 3.44 1qomA1 PHE 251 HB3 -0.13 -0.02 0.01 -0.04 3.06 2.87 1qomA1 PHE 251 HD2 -0.02 0.04 -0.01 -0.04 7.28 7.26 1qomA1 PHE 251 HE2 0.04 -0.03 -0.15 -0.04 7.38 7.20 1qomA1 PHE 251 HZ 0.03 0.09 -0.02 -0.04 7.32 7.37 1qomA1 ARG 252 H 0.05 0.50 0.19 -0.55 8.46 8.65 1qomA1 ARG 252 HA 0.11 0.24 0.69 -0.75 4.34 4.62 1qomA1 ARG 252 HB2 0.24 -0.04 -0.12 -0.04 1.90 1.94 1qomA1 ARG 252 HB3 0.12 0.07 -0.19 -0.04 1.80 1.76 1qomA1 ARG 252 HG2 0.10 -0.10 -0.87 -0.04 1.67 0.76 1qomA1 ARG 252 HG3 0.04 -0.05 -0.25 -0.04 1.67 1.36 1qomA1 ARG 252 HD2 0.07 0.40 0.02 -0.04 3.22 3.67 1qomA1 ARG 252 HD3 0.04 -0.12 -0.11 -0.04 3.22 2.99 1qomA1 LEU 253 H 0.10 0.29 0.10 -0.55 8.37 8.32 1qomA1 LEU 253 HA 0.13 0.10 0.76 -0.75 4.35 4.59 1qomA1 LEU 253 HB2 0.06 0.10 -0.04 -0.04 1.64 1.73 1qomA1 LEU 253 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.56 1qomA1 LEU 253 HG -0.07 -0.05 -0.10 -0.04 1.64 1.37 1qomA1 LEU 253 HD13 0.03 0.05 0.01 -0.04 0.93 0.98 1qomA1 LEU 253 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 1qomA1 TRP 254 H 0.46 0.67 0.27 -0.55 7.97 8.81 1qomA1 TRP 254 HA 0.24 0.16 0.62 -0.75 4.62 4.88 1qomA1 TRP 254 HB2 0.25 0.03 0.08 -0.04 3.23 3.54 1qomA1 TRP 254 HB3 0.52 -0.08 0.06 -0.04 3.23 3.69 1qomA1 TRP 254 HD1 0.03 -0.02 -0.58 -0.04 7.22 6.62 1qomA1 TRP 254 HE1 -0.14 0.04 -0.18 -0.04 10.20 9.89 1qomA1 TRP 254 HE3 0.23 -0.03 -0.07 -0.04 7.59 7.68 1qomA1 TRP 254 HZ2 -0.67 0.06 -0.15 -0.04 7.44 6.64 1qomA1 TRP 254 HZ3 0.35 0.01 -0.06 -0.04 7.13 7.39 1qomA1 TRP 254 HH2 -0.23 0.04 -0.10 -0.04 7.19 6.85 1qomA1 ASN 255 H 0.20 -0.01 -0.23 -0.55 8.53 7.94 1qomA1 ASN 255 HA -0.77 0.07 0.46 -0.75 4.76 3.76 1qomA1 ASN 255 HB2 -0.07 -0.03 -0.21 -0.04 2.88 2.53 1qomA1 ASN 255 HB3 -0.25 0.08 0.03 -0.04 2.79 2.61 1qomA1 ASN 255 HD21 0.13 0.43 0.21 -0.04 7.03 7.75 1qomA1 ASN 255 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.62 1qomA1 SER 256 H -0.41 0.11 0.13 -0.55 8.46 7.75 1qomA1 SER 256 HA -0.06 0.13 0.50 -0.75 4.49 4.30 1qomA1 SER 256 HB2 -0.13 -0.04 0.14 -0.04 3.95 3.88 1qomA1 SER 256 HB3 -0.04 0.01 0.01 -0.04 3.93 3.86 1qomA1 GLN 257 H -0.17 0.22 0.04 -0.55 8.47 8.01 1qomA1 GLN 257 HA -0.16 -0.16 0.87 -0.75 4.36 4.16 1qomA1 GLN 257 HB2 -0.11 0.11 0.15 -0.04 2.15 2.26 1qomA1 GLN 257 HB3 -0.10 -0.04 0.01 -0.04 2.02 1.85 1qomA1 GLN 257 HG2 -0.07 -0.20 -0.08 -0.04 2.40 2.01 1qomA1 GLN 257 HG3 -0.11 0.18 -0.14 -0.04 2.39 2.27 1qomA1 GLN 257 HE21 0.28 -0.06 -0.02 -0.04 6.97 7.12 1qomA1 GLN 257 HE22 0.15 0.06 0.04 -0.04 7.69 7.90 1qomA1 LEU 258 H -0.16 0.42 0.03 -0.55 8.37 8.12 1qomA1 LEU 258 HA -0.08 0.01 0.32 -0.75 4.35 3.83 1qomA1 LEU 258 HB2 -0.14 0.01 0.08 -0.04 1.64 1.56 1qomA1 LEU 258 HB3 -0.12 0.02 -0.04 -0.04 1.64 1.46 1qomA1 LEU 258 HG -0.01 -0.02 -0.07 -0.04 1.64 1.50 1qomA1 LEU 258 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 1qomA1 LEU 258 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 1qomA1 ILE 259 H -0.25 0.13 -0.02 -0.55 8.25 7.56 1qomA1 ILE 259 HA -0.33 0.18 0.74 -0.75 4.18 4.01 1qomA1 ILE 259 HB -0.55 0.10 0.11 -0.04 1.89 1.51 1qomA1 ILE 259 HG12 -0.17 0.05 -0.12 -0.04 1.49 1.21 1qomA1 ILE 259 HG13 -0.17 -0.08 -0.15 -0.04 1.21 0.78 1qomA1 ILE 259 HG23 -0.83 -0.02 -0.14 -0.04 0.93 -0.10 1qomA1 ILE 259 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 1qomA1 ARG 260 H -0.44 0.23 0.10 -0.55 8.46 7.80 1qomA1 ARG 260 HA -0.60 0.00 0.60 -0.75 4.34 3.59 1qomA1 ARG 260 HB2 -0.21 0.11 -0.38 -0.04 1.90 1.38 1qomA1 ARG 260 HB3 -0.21 0.02 -0.05 -0.04 1.80 1.51 1qomA1 ARG 260 HG2 -0.09 -0.09 -0.02 -0.04 1.67 1.42 1qomA1 ARG 260 HG3 -0.02 0.24 -0.12 -0.04 1.67 1.74 1qomA1 ARG 260 HD2 0.21 -0.03 0.11 -0.04 3.22 3.47 1qomA1 ARG 260 HD3 0.08 -0.01 0.01 -0.04 3.22 3.26 1qomA1 TYR 261 H -0.31 0.08 0.10 -0.55 8.29 7.62 1qomA1 TYR 261 HA 0.01 0.13 0.19 -0.75 4.56 4.13 1qomA1 TYR 261 HB2 0.17 -0.03 0.04 -0.04 3.06 3.20 1qomA1 TYR 261 HB3 0.13 0.03 -0.00 -0.04 2.98 3.10 1qomA1 TYR 261 HD2 -0.11 0.00 -0.31 -0.04 7.15 6.69 1qomA1 TYR 261 HE2 -0.41 0.06 -0.00 -0.04 6.85 6.46 1qomA1 ALA 262 H 0.16 0.27 0.20 -0.55 8.40 8.48 1qomA1 ALA 262 HA -0.06 0.17 0.78 -0.75 4.34 4.48 1qomA1 ALA 262 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.28 1qomA1 GLY 263 H -0.23 0.33 0.16 -0.55 8.43 8.15 1qomA1 GLY 263 HA2 -0.26 0.37 0.88 -0.51 4.01 4.50 1qomA1 GLY 263 HA3 -0.12 0.16 -0.06 -0.51 4.01 3.47 1qomA1 TYR 264 H -0.04 0.57 0.24 -0.55 8.29 8.51 1qomA1 TYR 264 HA 0.10 0.19 0.96 -0.75 4.56 5.06 1qomA1 TYR 264 HB2 0.22 -0.04 -0.05 -0.04 3.06 3.15 1qomA1 TYR 264 HB3 0.27 0.05 -0.03 -0.04 2.98 3.23 1qomA1 TYR 264 HD2 0.08 0.09 -0.07 -0.04 7.15 7.21 1qomA1 TYR 264 HE2 0.17 -0.15 -0.04 -0.04 6.85 6.79 1qomA1 GLN 265 H 0.19 0.18 0.10 -0.55 8.47 8.39 1qomA1 GLN 265 HA 0.09 0.17 0.83 -0.75 4.36 4.71 1qomA1 GLN 265 HB2 0.07 -0.03 0.05 -0.04 2.15 2.20 1qomA1 GLN 265 HB3 0.09 -0.05 0.18 -0.04 2.02 2.20 1qomA1 GLN 265 HG2 0.05 0.01 -0.17 -0.04 2.40 2.25 1qomA1 GLN 265 HG3 0.05 0.19 -0.09 -0.04 2.39 2.50 1qomA1 GLN 265 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1qomA1 GLN 265 HE22 0.05 0.00 -0.04 -0.04 7.69 7.66 1qomA1 MET 266 H 0.09 0.32 0.09 -0.55 8.47 8.41 1qomA1 MET 266 HA 0.03 0.10 0.37 -0.75 4.52 4.27 1qomA1 MET 266 HB2 0.04 -0.04 -0.12 -0.04 2.15 1.98 1qomA1 MET 266 HB3 0.00 -0.04 0.01 -0.04 2.03 1.96 1qomA1 MET 266 HG2 0.13 -0.02 -0.19 -0.04 2.63 2.52 1qomA1 MET 266 HG3 0.11 0.02 -0.15 -0.04 2.56 2.50 1qomA1 MET 266 HE3 -0.05 0.01 -0.07 -0.04 2.10 1.95 1qomA1 PRO 267 HA -0.01 0.12 0.44 -0.51 4.44 4.48 1qomA1 PRO 267 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 1qomA1 PRO 267 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 1qomA1 PRO 267 HG2 -0.04 -0.08 0.10 -0.04 2.03 1.96 1qomA1 PRO 267 HG3 -0.09 0.08 0.07 -0.04 2.03 2.06 1qomA1 PRO 267 HD2 -0.06 0.07 0.19 -0.04 3.68 3.83 1qomA1 PRO 267 HD3 -0.09 0.18 0.16 -0.04 3.65 3.86 1qomA1 ASP 268 H -0.01 0.10 -0.14 -0.55 8.40 7.80 1qomA1 ASP 268 HA -0.00 0.15 0.49 -0.75 4.63 4.51 1qomA1 ASP 268 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 1qomA1 ASP 268 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1qomA1 GLY 269 H 0.01 0.38 -0.87 -0.55 8.43 7.41 1qomA1 GLY 269 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1qomA1 GLY 269 HA3 0.02 0.06 0.55 -0.51 4.01 4.13 1qomA1 THR 270 H 0.02 -0.06 -0.55 -0.55 8.28 7.15 1qomA1 THR 270 HA 0.03 0.15 0.48 -0.75 4.39 4.30 1qomA1 THR 270 HB 0.03 0.02 0.11 -0.04 4.32 4.44 1qomA1 THR 270 HG23 0.02 0.02 -0.06 -0.04 1.22 1.17 1qomA1 ILE 271 H 0.03 0.24 0.18 -0.55 8.25 8.15 1qomA1 ILE 271 HA 0.06 0.20 0.99 -0.75 4.18 4.68 1qomA1 ILE 271 HB 0.01 0.01 0.07 -0.04 1.89 1.94 1qomA1 ILE 271 HG12 0.04 0.01 -0.10 -0.04 1.49 1.41 1qomA1 ILE 271 HG13 0.03 -0.01 -0.30 -0.04 1.21 0.89 1qomA1 ILE 271 HG23 -0.01 -0.00 -0.31 -0.04 0.93 0.58 1qomA1 ILE 271 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1qomA1 ARG 272 H 0.10 0.58 0.27 -0.55 8.46 8.85 1qomA1 ARG 272 HA 0.00 0.21 1.06 -0.75 4.34 4.86 1qomA1 ARG 272 HB2 0.12 -0.06 -0.11 -0.04 1.90 1.81 1qomA1 ARG 272 HB3 0.24 0.00 -0.03 -0.04 1.80 1.98 1qomA1 ARG 272 HG2 0.10 -0.04 -0.38 -0.04 1.67 1.32 1qomA1 ARG 272 HG3 0.04 0.01 0.07 -0.04 1.67 1.74 1qomA1 ARG 272 HD2 0.06 0.01 -0.06 -0.04 3.22 3.18 1qomA1 ARG 272 HD3 0.06 -0.02 -0.11 -0.04 3.22 3.11 1qomA1 GLY 273 H -0.13 0.12 0.22 -0.55 8.43 8.10 1qomA1 GLY 273 HA2 -0.20 0.19 0.53 -0.51 4.01 4.02 1qomA1 GLY 273 HA3 -0.15 0.35 0.91 -0.51 4.01 4.61 1qomA1 ASP 274 H -0.08 0.39 -0.09 -0.55 8.40 8.06 1qomA1 ASP 274 HA -0.39 0.07 0.56 -0.75 4.63 4.12 1qomA1 ASP 274 HB2 0.43 0.00 0.01 -0.04 2.71 3.11 1qomA1 ASP 274 HB3 0.13 0.10 -0.03 -0.04 2.70 2.86 1qomA1 ALA 275 H -0.14 0.34 -0.02 -0.55 8.40 8.04 1qomA1 ALA 275 HA -0.02 0.01 0.15 -0.75 4.34 3.73 1qomA1 ALA 275 HB3 0.00 0.08 -0.05 -0.04 1.41 1.40 1qomA1 ALA 276 H 0.07 0.01 -0.34 -0.55 8.40 7.59 1qomA1 ALA 276 HA 0.12 0.10 0.47 -0.75 4.34 4.28 1qomA1 ALA 276 HB3 0.13 0.00 0.05 -0.04 1.41 1.55 1qomA1 THR 277 H 0.06 0.34 -0.29 -0.55 8.28 7.84 1qomA1 THR 277 HA 0.09 0.08 0.71 -0.75 4.39 4.52 1qomA1 THR 277 HB 0.06 -0.09 0.21 -0.04 4.32 4.47 1qomA1 THR 277 HG23 0.03 0.00 -0.01 -0.04 1.22 1.21 1qomA1 LEU 278 H 0.07 0.39 -0.51 -0.55 8.37 7.77 1qomA1 LEU 278 HA 0.02 0.32 0.71 -0.75 4.35 4.64 1qomA1 LEU 278 HB2 0.06 0.12 0.13 -0.04 1.64 1.92 1qomA1 LEU 278 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 1qomA1 LEU 278 HG 0.02 -0.02 -0.15 -0.04 1.64 1.44 1qomA1 LEU 278 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 1qomA1 LEU 278 HD23 0.05 0.08 -0.26 -0.04 0.89 0.72 1qomA1 GLU 279 H 0.09 0.20 0.10 -0.55 8.60 8.44 1qomA1 GLU 279 HA 0.02 0.11 0.44 -0.75 4.29 4.10 1qomA1 GLU 279 HB2 0.11 0.04 0.14 -0.04 2.09 2.34 1qomA1 GLU 279 HB3 0.13 -0.00 0.12 -0.04 1.99 2.20 1qomA1 GLU 279 HG2 -0.07 -0.00 -0.12 -0.04 2.34 2.11 1qomA1 GLU 279 HG3 0.06 0.02 0.05 -0.04 2.34 2.43 1qomA1 PHE 280 H 0.12 0.09 -0.21 -0.55 8.34 7.78 1qomA1 PHE 280 HA -0.43 0.10 0.38 -0.75 4.62 3.91 1qomA1 PHE 280 HB2 -0.15 0.02 0.07 -0.04 3.15 3.05 1qomA1 PHE 280 HB3 -0.11 0.01 0.02 -0.04 3.06 2.94 1qomA1 PHE 280 HD2 -0.35 0.02 -0.10 -0.04 7.28 6.81 1qomA1 PHE 280 HE2 -0.01 0.08 -0.19 -0.04 7.38 7.22 1qomA1 PHE 280 HZ -0.03 -0.05 -0.09 -0.04 7.32 7.10 1qomA1 THR 281 H 0.03 0.28 -0.40 -0.55 8.28 7.64 1qomA1 THR 281 HA -0.19 0.01 0.45 -0.75 4.39 3.91 1qomA1 THR 281 HB -0.01 0.25 0.34 -0.04 4.32 4.87 1qomA1 THR 281 HG23 0.16 -0.03 -0.14 -0.04 1.22 1.18 1qomA1 GLN 282 H -0.02 0.53 -0.10 -0.55 8.47 8.33 1qomA1 GLN 282 HA 0.04 -0.01 0.33 -0.75 4.36 3.97 1qomA1 GLN 282 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 1qomA1 GLN 282 HB3 -0.04 0.14 0.14 -0.04 2.02 2.22 1qomA1 GLN 282 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 1qomA1 GLN 282 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 1qomA1 GLN 282 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1qomA1 GLN 282 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 1qomA1 LEU 283 H -0.23 0.34 -0.41 -0.55 8.37 7.53 1qomA1 LEU 283 HA -0.13 0.01 0.36 -0.75 4.35 3.84 1qomA1 LEU 283 HB2 -0.42 0.02 0.12 -0.04 1.64 1.32 1qomA1 LEU 283 HB3 -0.62 0.17 0.15 -0.04 1.64 1.30 1qomA1 LEU 283 HG -0.12 0.00 -0.16 -0.04 1.64 1.32 1qomA1 LEU 283 HD13 0.08 -0.01 0.01 -0.04 0.93 0.98 1qomA1 LEU 283 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1qomA1 CYS 284 H -0.44 0.52 -0.07 -0.55 8.50 7.96 1qomA1 CYS 284 HA -0.27 0.01 0.30 -0.75 4.58 3.86 1qomA1 CYS 284 HB2 -0.38 0.15 0.19 -0.04 2.97 2.90 1qomA1 CYS 284 HB3 -0.53 -0.08 -0.01 -0.04 2.97 2.31 1qomA1 ILE 285 H 0.02 0.53 -0.26 -0.55 8.25 7.99 1qomA1 ILE 285 HA 0.18 -0.02 0.41 -0.75 4.18 4.00 1qomA1 ILE 285 HB 0.06 0.17 0.18 -0.04 1.89 2.26 1qomA1 ILE 285 HG12 0.22 0.23 -0.11 -0.04 1.49 1.79 1qomA1 ILE 285 HG13 0.17 -0.07 -0.05 -0.04 1.21 1.21 1qomA1 ILE 285 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 1qomA1 ILE 285 HD13 0.28 -0.03 -0.07 -0.04 0.88 1.01 1qomA1 ASP 286 H -0.02 0.62 -0.05 -0.55 8.40 8.40 1qomA1 ASP 286 HA -0.02 -0.02 0.49 -0.75 4.63 4.33 1qomA1 ASP 286 HB2 -0.05 0.14 0.19 -0.04 2.71 2.95 1qomA1 ASP 286 HB3 -0.07 -0.07 0.07 -0.04 2.70 2.59 1qomA1 LEU 287 H -0.03 0.47 -0.35 -0.55 8.37 7.91 1qomA1 LEU 287 HA -0.01 0.06 0.66 -0.75 4.35 4.31 1qomA1 LEU 287 HB2 -0.07 0.03 0.05 -0.04 1.64 1.60 1qomA1 LEU 287 HB3 -0.04 -0.06 0.15 -0.04 1.64 1.65 1qomA1 LEU 287 HG -0.04 0.26 -0.04 -0.04 1.64 1.78 1qomA1 LEU 287 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.64 1qomA1 LEU 287 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.92 1qomA1 GLY 288 H 0.01 0.26 -0.91 -0.55 8.43 7.24 1qomA1 GLY 288 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1qomA1 GLY 288 HA3 -0.00 -0.07 0.30 -0.51 4.01 3.73 1qomA1 TRP 289 H 0.17 0.19 0.13 -0.55 7.97 7.91 1qomA1 TRP 289 HA -0.07 0.11 0.77 -0.75 4.62 4.67 1qomA1 TRP 289 HB2 -0.09 0.12 -0.16 -0.04 3.23 3.05 1qomA1 TRP 289 HB3 -0.07 -0.10 -0.44 -0.04 3.23 2.57 1qomA1 TRP 289 HD1 -0.06 0.03 -0.03 -0.04 7.22 7.12 1qomA1 TRP 289 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.10 1qomA1 TRP 289 HE3 -0.02 0.02 -0.26 -0.04 7.59 7.28 1qomA1 TRP 289 HZ2 0.05 0.12 -0.09 -0.04 7.44 7.47 1qomA1 TRP 289 HZ3 0.23 -0.06 -0.10 -0.04 7.13 7.16 1qomA1 TRP 289 HH2 0.14 -0.07 -0.12 -0.04 7.19 7.10 1qomA1 LYS 290 H -0.66 0.13 0.04 -0.55 8.42 7.37 1qomA1 LYS 290 HA -0.35 0.18 0.58 -0.75 4.32 3.98 1qomA1 LYS 290 HB2 -0.51 -0.05 0.13 -0.04 1.87 1.40 1qomA1 LYS 290 HB3 -0.32 0.03 -0.05 -0.04 1.79 1.41 1qomA1 LYS 290 HG2 -0.20 0.01 0.03 -0.04 1.46 1.26 1qomA1 LYS 290 HG3 -0.16 -0.02 -0.01 -0.04 1.46 1.23 1qomA1 LYS 290 HD2 -0.15 0.05 -0.33 -0.04 1.69 1.21 1qomA1 LYS 290 HD3 -0.10 0.01 -0.09 -0.04 1.68 1.46 1qomA1 LYS 290 HE2 -0.11 -0.04 -0.04 -0.04 2.99 2.76 1qomA1 LYS 290 HE3 -0.16 0.03 -0.04 -0.04 2.99 2.77 1qomA1 PRO 291 HA -0.90 -0.02 0.38 -0.51 4.44 3.39 1qomA1 PRO 291 HB2 -1.71 -0.06 0.06 -0.04 2.28 0.53 1qomA1 PRO 291 HB3 -0.39 0.05 0.06 -0.04 2.02 1.70 1qomA1 PRO 291 HG2 -0.17 0.00 0.15 -0.04 2.03 1.97 1qomA1 PRO 291 HG3 -0.09 0.05 0.10 -0.04 2.03 2.05 1qomA1 PRO 291 HD2 -0.24 0.04 0.24 -0.04 3.68 3.68 1qomA1 PRO 291 HD3 -0.20 0.47 0.30 -0.04 3.65 4.19 1qomA1 ARG 292 H -0.60 0.18 0.19 -0.55 8.46 7.68 1qomA1 ARG 292 HA -0.21 0.17 0.50 -0.75 4.34 4.05 1qomA1 ARG 292 HB2 -0.14 0.01 0.09 -0.04 1.90 1.82 1qomA1 ARG 292 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.68 1qomA1 ARG 292 HG2 -0.07 -0.00 0.02 -0.04 1.67 1.57 1qomA1 ARG 292 HG3 -0.20 0.06 -0.07 -0.04 1.67 1.41 1qomA1 ARG 292 HD2 -0.06 0.04 -0.00 -0.04 3.22 3.16 1qomA1 ARG 292 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1qomA1 TYR 293 H -1.06 -0.02 -0.59 -0.55 8.29 6.07 1qomA1 TYR 293 HA -0.96 -0.04 0.25 -0.75 4.56 3.05 1qomA1 TYR 293 HB2 -0.20 0.08 -0.11 -0.04 3.06 2.78 1qomA1 TYR 293 HB3 -0.20 -0.02 0.03 -0.04 2.98 2.75 1qomA1 TYR 293 HD2 -0.36 0.04 -0.09 -0.04 7.15 6.70 1qomA1 TYR 293 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.65 1qomA1 GLY 294 H 0.57 0.12 -0.07 -0.55 8.43 8.51 1qomA1 GLY 294 HA2 0.14 0.22 0.65 -0.51 4.01 4.51 1qomA1 GLY 294 HA3 0.16 0.00 0.22 -0.51 4.01 3.88 1qomA1 ARG 295 H 0.08 0.17 0.14 -0.55 8.46 8.30 1qomA1 ARG 295 HA -0.05 0.16 0.80 -0.75 4.34 4.50 1qomA1 ARG 295 HB2 -0.08 0.05 0.13 -0.04 1.90 1.96 1qomA1 ARG 295 HB3 -0.38 0.04 0.11 -0.04 1.80 1.53 1qomA1 ARG 295 HG2 -0.00 -0.06 0.06 -0.04 1.67 1.63 1qomA1 ARG 295 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1qomA1 ARG 295 HD2 0.04 0.04 0.06 -0.04 3.22 3.32 1qomA1 ARG 295 HD3 0.05 0.01 0.04 -0.04 3.22 3.27 1qomA1 PHE 296 H 0.09 0.05 -0.03 -0.55 8.34 7.90 1qomA1 PHE 296 HA -0.58 0.22 0.88 -0.75 4.62 4.39 1qomA1 PHE 296 HB2 -0.17 0.02 0.07 -0.04 3.15 3.03 1qomA1 PHE 296 HB3 -0.70 -0.01 0.11 -0.04 3.06 2.42 1qomA1 PHE 296 HD2 -0.94 -0.06 -0.02 -0.04 7.28 6.22 1qomA1 PHE 296 HE2 0.02 0.19 0.12 -0.04 7.38 7.67 1qomA1 PHE 296 HZ -0.07 -0.06 0.11 -0.04 7.32 7.26 1qomA1 ASP 297 H 0.17 0.20 -0.26 -0.55 8.40 7.96 1qomA1 ASP 297 HA 0.26 0.17 0.62 -0.75 4.63 4.93 1qomA1 ASP 297 HB2 0.40 -0.05 0.05 -0.04 2.71 3.07 1qomA1 ASP 297 HB3 0.42 0.14 -0.08 -0.04 2.70 3.13 1qomA1 VAL 298 H 0.29 0.22 0.14 -0.55 8.24 8.35 1qomA1 VAL 298 HA 0.09 -0.06 0.18 -0.75 4.13 3.59 1qomA1 VAL 298 HB 0.13 0.01 0.11 -0.04 2.12 2.33 1qomA1 VAL 298 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 1qomA1 VAL 298 HG23 0.09 0.00 -0.01 -0.04 0.95 1.00 1qomA1 LEU 299 H -0.06 0.60 0.32 -0.55 8.37 8.69 1qomA1 LEU 299 HA -0.40 0.03 0.43 -0.75 4.35 3.66 1qomA1 LEU 299 HB2 -0.11 0.06 0.16 -0.04 1.64 1.70 1qomA1 LEU 299 HB3 -0.13 0.06 0.05 -0.04 1.64 1.58 1qomA1 LEU 299 HG -0.08 -0.04 -0.15 -0.04 1.64 1.33 1qomA1 LEU 299 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1qomA1 LEU 299 HD23 -0.43 -0.03 0.02 -0.04 0.89 0.41 1qomA1 PRO 300 HA -0.05 -0.03 0.66 -0.51 4.44 4.51 1qomA1 PRO 300 HB2 -0.19 0.08 -0.24 -0.04 2.28 1.89 1qomA1 PRO 300 HB3 -0.15 -0.02 -0.03 -0.04 2.02 1.78 1qomA1 PRO 300 HG2 -0.56 0.00 -0.03 -0.04 2.03 1.41 1qomA1 PRO 300 HG3 -1.40 0.05 -0.04 -0.04 2.03 0.60 1qomA1 PRO 300 HD2 -1.05 0.05 0.19 -0.04 3.68 2.83 1qomA1 PRO 300 HD3 -2.00 0.14 0.13 -0.04 3.65 1.87 1qomA1 LEU 301 H -0.03 0.43 0.33 -0.55 8.37 8.56 1qomA1 LEU 301 HA 0.02 0.04 0.54 -0.75 4.35 4.20 1qomA1 LEU 301 HB2 0.02 0.04 0.17 -0.04 1.64 1.82 1qomA1 LEU 301 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.60 1qomA1 LEU 301 HG 0.05 -0.05 -0.07 -0.04 1.64 1.53 1qomA1 LEU 301 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1qomA1 LEU 301 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.98 1qomA1 VAL 302 H 0.12 0.15 0.15 -0.55 8.24 8.11 1qomA1 VAL 302 HA -0.10 0.18 0.74 -0.75 4.13 4.20 1qomA1 VAL 302 HB 0.25 -0.14 0.13 -0.04 2.12 2.33 1qomA1 VAL 302 HG13 -0.45 0.01 -0.22 -0.04 0.97 0.27 1qomA1 VAL 302 HG23 -0.23 0.06 -0.14 -0.04 0.95 0.61 1qomA1 LEU 303 H -0.02 0.59 0.21 -0.55 8.37 8.60 1qomA1 LEU 303 HA -0.09 0.22 1.01 -0.75 4.35 4.74 1qomA1 LEU 303 HB2 -0.04 0.08 0.10 -0.04 1.64 1.73 1qomA1 LEU 303 HB3 -0.12 -0.06 -0.05 -0.04 1.64 1.37 1qomA1 LEU 303 HG -0.14 0.03 -0.10 -0.04 1.64 1.39 1qomA1 LEU 303 HD13 -0.01 0.05 -0.44 -0.04 0.93 0.48 1qomA1 LEU 303 HD23 -0.22 0.01 -0.08 -0.04 0.89 0.56 1qomA1 GLN 304 H -0.11 0.36 0.17 -0.55 8.47 8.35 1qomA1 GLN 304 HA -0.23 0.17 0.69 -0.75 4.36 4.24 1qomA1 GLN 304 HB2 -0.22 0.37 -0.14 -0.04 2.15 2.11 1qomA1 GLN 304 HB3 -0.42 -0.07 -0.25 -0.04 2.02 1.23 1qomA1 GLN 304 HG2 0.39 0.16 0.04 -0.04 2.40 2.95 1qomA1 GLN 304 HG3 0.02 -0.29 0.11 -0.04 2.39 2.18 1qomA1 GLN 304 HE21 0.10 -0.09 -0.16 -0.04 6.97 6.78 1qomA1 GLN 304 HE22 0.05 0.22 -0.22 -0.04 7.69 7.70 1qomA1 ALA 305 H -0.22 0.23 0.02 -0.55 8.40 7.88 1qomA1 ALA 305 HA -0.92 0.16 0.85 -0.75 4.34 3.67 1qomA1 ALA 305 HB3 -0.28 -0.00 -0.21 -0.04 1.41 0.88 1qomA1 ASP 306 H -2.14 0.15 -0.17 -0.55 8.40 5.70 1qomA1 ASP 306 HA -0.19 0.09 0.04 -0.75 4.63 3.81 1qomA1 ASP 306 HB2 -0.27 0.01 -0.07 -0.04 2.71 2.33 1qomA1 ASP 306 HB3 -0.19 0.01 0.02 -0.04 2.70 2.49 1qomA1 GLY 307 H -0.09 0.26 -0.42 -0.55 8.43 7.63 1qomA1 GLY 307 HA2 0.10 -0.05 0.32 -0.51 4.01 3.86 1qomA1 GLY 307 HA3 0.13 0.17 0.78 -0.51 4.01 4.58 1qomA1 GLN 308 H -0.08 0.33 -0.50 -0.55 8.47 7.67 1qomA1 GLN 308 HA -0.02 -0.09 0.30 -0.75 4.36 3.81 1qomA1 GLN 308 HB2 -0.12 0.17 0.13 -0.04 2.15 2.29 1qomA1 GLN 308 HB3 -0.08 -0.01 0.05 -0.04 2.02 1.95 1qomA1 GLN 308 HG2 -0.05 -0.10 0.06 -0.04 2.40 2.27 1qomA1 GLN 308 HG3 -0.03 -0.05 0.10 -0.04 2.39 2.37 1qomA1 GLN 308 HE21 -0.06 0.06 0.13 -0.04 6.97 7.05 1qomA1 GLN 308 HE22 -0.02 -0.07 0.07 -0.04 7.69 7.62 1qomA1 ASP 309 H -0.05 -0.04 0.17 -0.55 8.40 7.93 1qomA1 ASP 309 HA -0.37 0.17 0.43 -0.75 4.63 4.11 1qomA1 ASP 309 HB2 -0.07 -0.09 0.09 -0.04 2.71 2.61 1qomA1 ASP 309 HB3 -0.29 0.13 0.09 -0.04 2.70 2.59 1qomA1 PRO 310 HA -0.47 0.39 0.75 -0.51 4.44 4.59 1qomA1 PRO 310 HB2 -0.91 -0.03 -0.16 -0.04 2.28 1.14 1qomA1 PRO 310 HB3 -1.86 0.01 -0.14 -0.04 2.02 -0.00 1qomA1 PRO 310 HG2 -0.53 0.01 0.11 -0.04 2.03 1.58 1qomA1 PRO 310 HG3 -1.56 0.02 -0.00 -0.04 2.03 0.45 1qomA1 PRO 310 HD2 -1.00 0.02 0.19 -0.04 3.68 2.85 1qomA1 PRO 310 HD3 -1.09 0.17 0.09 -0.04 3.65 2.77 1qomA1 GLU 311 H -0.15 0.52 0.39 -0.55 8.60 8.82 1qomA1 GLU 311 HA -0.18 0.14 0.80 -0.75 4.29 4.29 1qomA1 GLU 311 HB2 0.25 -0.10 0.14 -0.04 2.09 2.34 1qomA1 GLU 311 HB3 -0.34 0.02 -0.04 -0.04 1.99 1.58 1qomA1 GLU 311 HG2 -0.10 0.06 -0.00 -0.04 2.34 2.25 1qomA1 GLU 311 HG3 -0.06 0.12 -0.05 -0.04 2.34 2.30 1qomA1 VAL 312 H -0.26 0.21 0.15 -0.55 8.24 7.79 1qomA1 VAL 312 HA -0.13 0.13 0.73 -0.75 4.13 4.11 1qomA1 VAL 312 HB -0.15 0.04 0.14 -0.04 2.12 2.11 1qomA1 VAL 312 HG13 -0.08 -0.02 -0.25 -0.04 0.97 0.57 1qomA1 VAL 312 HG23 -0.15 0.04 -0.04 -0.04 0.95 0.76 1qomA1 PHE 313 H 0.03 0.79 0.34 -0.55 8.34 8.94 1qomA1 PHE 313 HA -0.30 0.15 0.94 -0.75 4.62 4.66 1qomA1 PHE 313 HB2 -0.79 -0.01 0.11 -0.04 3.15 2.42 1qomA1 PHE 313 HB3 -1.75 0.02 -0.01 -0.04 3.06 1.28 1qomA1 PHE 313 HD2 -0.32 0.13 -0.04 -0.04 7.28 7.00 1qomA1 PHE 313 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.20 1qomA1 PHE 313 HZ -0.03 -0.16 -0.17 -0.04 7.32 6.92 1qomA1 GLU 314 H -0.05 0.17 0.13 -0.55 8.60 8.30 1qomA1 GLU 314 HA 0.07 0.04 0.74 -0.75 4.29 4.39 1qomA1 GLU 314 HB2 0.15 0.01 0.05 -0.04 2.09 2.26 1qomA1 GLU 314 HB3 0.12 -0.01 0.04 -0.04 1.99 2.10 1qomA1 GLU 314 HG2 0.17 0.15 -0.10 -0.04 2.34 2.53 1qomA1 GLU 314 HG3 0.32 0.01 0.01 -0.04 2.34 2.64 1qomA1 ILE 315 H 0.11 0.17 0.13 -0.55 8.25 8.12 1qomA1 ILE 315 HA 0.33 0.11 0.44 -0.75 4.18 4.30 1qomA1 ILE 315 HB 0.08 -0.02 -0.03 -0.04 1.89 1.88 1qomA1 ILE 315 HG12 0.12 -0.03 -0.01 -0.04 1.49 1.54 1qomA1 ILE 315 HG13 0.06 -0.01 0.16 -0.04 1.21 1.37 1qomA1 ILE 315 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 1qomA1 ILE 315 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.79 1qomA1 PRO 316 HA 0.10 0.14 0.49 -0.51 4.44 4.66 1qomA1 PRO 316 HB2 0.03 -0.06 0.16 -0.04 2.28 2.38 1qomA1 PRO 316 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1qomA1 PRO 316 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1qomA1 PRO 316 HG3 0.15 0.09 0.08 -0.04 2.03 2.32 1qomA1 PRO 316 HD2 0.10 0.05 0.18 -0.04 3.68 3.97 1qomA1 PRO 316 HD3 0.41 0.25 0.26 -0.04 3.65 4.53 1qomA1 PRO 317 HA 0.06 0.06 0.35 -0.51 4.44 4.39 1qomA1 PRO 317 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 1qomA1 PRO 317 HB3 0.05 0.04 0.09 -0.04 2.02 2.17 1qomA1 PRO 317 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 1qomA1 PRO 317 HG3 0.08 0.08 0.12 -0.04 2.03 2.28 1qomA1 PRO 317 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 1qomA1 PRO 317 HD3 0.09 0.35 0.34 -0.04 3.65 4.39 1qomA1 ASP 318 H 0.03 0.05 -0.50 -0.55 8.40 7.43 1qomA1 ASP 318 HA 0.02 0.11 0.35 -0.75 4.63 4.34 1qomA1 ASP 318 HB2 0.01 -0.02 -0.04 -0.04 2.71 2.62 1qomA1 ASP 318 HB3 0.01 0.03 0.02 -0.04 2.70 2.71 1qomA1 LEU 319 H 0.02 0.77 -0.22 -0.55 8.37 8.40 1qomA1 LEU 319 HA 0.00 0.11 0.59 -0.75 4.35 4.30 1qomA1 LEU 319 HB2 0.02 0.14 0.04 -0.04 1.64 1.80 1qomA1 LEU 319 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.50 1qomA1 LEU 319 HG -0.00 -0.08 -0.04 -0.04 1.64 1.47 1qomA1 LEU 319 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1qomA1 LEU 319 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1qomA1 VAL 320 H 0.02 0.20 -0.26 -0.55 8.24 7.65 1qomA1 VAL 320 HA -0.00 0.05 0.54 -0.75 4.13 3.96 1qomA1 VAL 320 HB 0.03 0.08 0.14 -0.04 2.12 2.34 1qomA1 VAL 320 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 1qomA1 VAL 320 HG23 0.01 0.00 -0.14 -0.04 0.95 0.77 1qomA1 LEU 321 H 0.01 0.24 0.18 -0.55 8.37 8.26 1qomA1 LEU 321 HA -0.00 0.12 0.56 -0.75 4.35 4.27 1qomA1 LEU 321 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 1qomA1 LEU 321 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 1qomA1 LEU 321 HG -0.05 -0.06 -0.33 -0.04 1.64 1.16 1qomA1 LEU 321 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1qomA1 LEU 321 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 1qomA1 GLU 322 H -0.02 0.23 0.21 -0.55 8.60 8.47 1qomA1 GLU 322 HA -0.00 0.11 0.92 -0.75 4.29 4.57 1qomA1 GLU 322 HB2 -0.01 0.02 -0.06 -0.04 2.09 1.99 1qomA1 GLU 322 HB3 -0.00 -0.06 -0.13 -0.04 1.99 1.76 1qomA1 GLU 322 HG2 0.11 -0.08 -0.32 -0.04 2.34 2.01 1qomA1 GLU 322 HG3 0.05 0.19 -0.41 -0.04 2.34 2.13 1qomA1 VAL 323 H -0.08 0.53 0.21 -0.55 8.24 8.34 1qomA1 VAL 323 HA -0.17 0.21 0.87 -0.75 4.13 4.28 1qomA1 VAL 323 HB -0.49 -0.06 0.03 -0.04 2.12 1.55 1qomA1 VAL 323 HG13 -0.25 0.01 -0.36 -0.04 0.97 0.33 1qomA1 VAL 323 HG23 -0.82 0.01 -0.18 -0.04 0.95 -0.08 1qomA1 THR 324 H -0.08 0.20 0.08 -0.55 8.28 7.94 1qomA1 THR 324 HA -0.06 0.07 0.86 -0.75 4.39 4.50 1qomA1 THR 324 HB -0.03 0.09 0.01 -0.04 4.32 4.35 1qomA1 THR 324 HG23 -0.07 -0.00 -0.06 -0.04 1.22 1.05 1qomA1 MET 325 H 0.02 0.63 0.16 -0.55 8.47 8.73 1qomA1 MET 325 HA 0.16 0.08 0.52 -0.75 4.52 4.53 1qomA1 MET 325 HB2 0.05 -0.02 -0.09 -0.04 2.15 2.06 1qomA1 MET 325 HB3 0.46 -0.06 -0.17 -0.04 2.03 2.22 1qomA1 MET 325 HG2 0.26 -0.00 -0.29 -0.04 2.63 2.56 1qomA1 MET 325 HG3 0.48 -0.04 -0.20 -0.04 2.56 2.76 1qomA1 MET 325 HE3 0.31 -0.01 -0.18 -0.04 2.10 2.18 1qomA1 GLU 326 H 0.18 0.29 0.11 -0.55 8.60 8.63 1qomA1 GLU 326 HA 0.33 -0.03 0.46 -0.75 4.29 4.29 1qomA1 GLU 326 HB2 0.11 -0.01 0.01 -0.04 2.09 2.17 1qomA1 GLU 326 HB3 0.09 0.10 -0.19 -0.04 1.99 1.95 1qomA1 GLU 326 HG2 0.05 0.07 -0.02 -0.04 2.34 2.40 1qomA1 GLU 326 HG3 0.16 -0.02 -0.15 -0.04 2.34 2.29 1qomA1 HIS 327 H 0.16 0.10 0.08 -0.55 8.41 8.20 1qomA1 HIS 327 HA -0.28 0.18 0.66 -0.75 4.63 4.44 1qomA1 HIS 327 HB2 -0.93 0.02 0.11 -0.04 3.26 2.42 1qomA1 HIS 327 HB3 -0.31 0.12 0.15 -0.04 3.20 3.11 1qomA1 HIS 327 HD2 -0.90 0.05 -0.04 -0.04 6.97 6.04 1qomA1 HIS 327 HE1 -0.02 0.09 -0.01 -0.04 7.75 7.75 1qomA1 PRO 328 HA -0.24 0.16 0.37 -0.51 4.44 4.22 1qomA1 PRO 328 HB2 -0.28 0.04 0.05 -0.04 2.28 2.05 1qomA1 PRO 328 HB3 -1.20 0.07 0.09 -0.04 2.02 0.94 1qomA1 PRO 328 HG2 -0.25 -0.02 -0.02 -0.04 2.03 1.69 1qomA1 PRO 328 HG3 -0.47 0.06 0.03 -0.04 2.03 1.61 1qomA1 PRO 328 HD2 -1.36 0.01 0.16 -0.04 3.68 2.45 1qomA1 PRO 328 HD3 -0.74 0.26 0.17 -0.04 3.65 3.30 1qomA1 LYS 329 H 0.62 -0.16 -0.52 -0.55 8.42 7.81 1qomA1 LYS 329 HA 0.03 0.24 0.80 -0.75 4.32 4.64 1qomA1 LYS 329 HB2 0.31 -0.07 -0.04 -0.04 1.87 2.03 1qomA1 LYS 329 HB3 0.01 0.01 -0.09 -0.04 1.79 1.68 1qomA1 LYS 329 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1qomA1 LYS 329 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 1qomA1 LYS 329 HD2 0.02 0.30 -0.26 -0.04 1.69 1.71 1qomA1 LYS 329 HD3 0.08 -0.07 -0.16 -0.04 1.68 1.48 1qomA1 LYS 329 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 1qomA1 LYS 329 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1qomA1 TYR 330 H -0.13 -0.00 -0.01 -0.55 8.29 7.60 1qomA1 TYR 330 HA -0.23 0.18 0.66 -0.75 4.56 4.42 1qomA1 TYR 330 HB2 -1.08 -0.06 0.21 -0.04 3.06 2.09 1qomA1 TYR 330 HB3 -1.56 0.03 0.07 -0.04 2.98 1.48 1qomA1 TYR 330 HD2 0.02 -0.09 0.01 -0.04 7.15 7.05 1qomA1 TYR 330 HE2 0.05 0.05 -0.00 -0.04 6.85 6.90 1qomA1 GLU 331 H -0.04 0.38 0.18 -0.55 8.60 8.58 1qomA1 GLU 331 HA -0.01 0.12 0.37 -0.75 4.29 4.01 1qomA1 GLU 331 HB2 0.07 0.00 0.09 -0.04 2.09 2.21 1qomA1 GLU 331 HB3 0.05 0.02 0.08 -0.04 1.99 2.09 1qomA1 GLU 331 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1qomA1 GLU 331 HG3 0.01 0.13 0.03 -0.04 2.34 2.47 1qomA1 TRP 332 H -0.13 0.09 -0.33 -0.55 7.97 7.06 1qomA1 TRP 332 HA 0.06 0.14 0.49 -0.75 4.62 4.56 1qomA1 TRP 332 HB2 0.05 0.04 0.08 -0.04 3.23 3.36 1qomA1 TRP 332 HB3 0.05 0.03 0.06 -0.04 3.23 3.33 1qomA1 TRP 332 HD1 0.03 -0.01 0.02 -0.04 7.22 7.22 1qomA1 TRP 332 HE1 0.16 0.02 -0.00 -0.04 10.20 10.34 1qomA1 TRP 332 HE3 0.07 -0.02 -0.37 -0.04 7.59 7.23 1qomA1 TRP 332 HZ2 0.39 0.01 -0.12 -0.04 7.44 7.67 1qomA1 TRP 332 HZ3 0.11 -0.02 -0.09 -0.04 7.13 7.08 1qomA1 TRP 332 HH2 0.18 0.06 -0.03 -0.04 7.19 7.35 1qomA1 PHE 333 H -0.45 0.45 -0.40 -0.55 8.34 7.39 1qomA1 PHE 333 HA -0.39 0.09 0.45 -0.75 4.62 4.02 1qomA1 PHE 333 HB2 -0.84 0.07 0.17 -0.04 3.15 2.50 1qomA1 PHE 333 HB3 -0.26 -0.17 0.14 -0.04 3.06 2.74 1qomA1 PHE 333 HD2 -0.35 0.00 -0.23 -0.04 7.28 6.66 1qomA1 PHE 333 HE2 -0.03 -0.02 -0.15 -0.04 7.38 7.14 1qomA1 PHE 333 HZ -0.07 0.00 -0.05 -0.04 7.32 7.16 1qomA1 GLN 334 H 0.04 0.26 -0.08 -0.55 8.47 8.14 1qomA1 GLN 334 HA -0.05 0.27 0.60 -0.75 4.36 4.42 1qomA1 GLN 334 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 1qomA1 GLN 334 HB3 0.06 -0.02 0.18 -0.04 2.02 2.20 1qomA1 GLN 334 HG2 0.05 0.10 0.11 -0.04 2.40 2.61 1qomA1 GLN 334 HG3 0.04 0.01 -0.13 -0.04 2.39 2.26 1qomA1 GLN 334 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 1qomA1 GLN 334 HE22 0.05 -0.03 0.01 -0.04 7.69 7.68 1qomA1 GLU 335 H 0.06 0.19 -0.72 -0.55 8.60 7.58 1qomA1 GLU 335 HA 0.04 0.09 0.46 -0.75 4.29 4.12 1qomA1 GLU 335 HB2 0.19 0.33 0.09 -0.04 2.09 2.66 1qomA1 GLU 335 HB3 0.10 -0.02 0.08 -0.04 1.99 2.10 1qomA1 GLU 335 HG2 0.08 0.00 0.02 -0.04 2.34 2.40 1qomA1 GLU 335 HG3 0.11 -0.01 0.03 -0.04 2.34 2.43 1qomA1 LEU 336 H -0.09 0.40 -0.45 -0.55 8.37 7.68 1qomA1 LEU 336 HA -0.01 0.07 0.49 -0.75 4.35 4.15 1qomA1 LEU 336 HB2 -0.43 0.22 0.15 -0.04 1.64 1.54 1qomA1 LEU 336 HB3 -0.22 -0.06 0.01 -0.04 1.64 1.33 1qomA1 LEU 336 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1qomA1 LEU 336 HD13 0.25 -0.02 0.01 -0.04 0.93 1.13 1qomA1 LEU 336 HD23 -0.49 -0.03 0.01 -0.04 0.89 0.33 1qomA1 GLY 337 H -0.05 0.31 -0.44 -0.55 8.43 7.70 1qomA1 GLY 337 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 1qomA1 GLY 337 HA3 0.04 0.04 0.37 -0.51 4.01 3.96 1qomA1 LEU 338 H -0.13 0.10 -0.05 -0.55 8.37 7.75 1qomA1 LEU 338 HA 0.06 0.21 0.84 -0.75 4.35 4.71 1qomA1 LEU 338 HB2 -0.32 -0.01 0.01 -0.04 1.64 1.27 1qomA1 LEU 338 HB3 -0.20 -0.04 -0.08 -0.04 1.64 1.28 1qomA1 LEU 338 HG -0.62 0.00 -0.00 -0.04 1.64 0.98 1qomA1 LEU 338 HD13 -0.01 0.06 -0.17 -0.04 0.93 0.76 1qomA1 LEU 338 HD23 -0.63 -0.02 -0.05 -0.04 0.89 0.15 1qomA1 LYS 339 H -0.27 0.40 0.26 -0.55 8.42 8.26 1qomA1 LYS 339 HA 0.03 0.13 0.61 -0.75 4.32 4.33 1qomA1 LYS 339 HB2 -0.15 0.05 -0.09 -0.04 1.87 1.64 1qomA1 LYS 339 HB3 -0.21 0.06 -0.06 -0.04 1.79 1.54 1qomA1 LYS 339 HG2 -1.06 0.01 -0.24 -0.04 1.46 0.13 1qomA1 LYS 339 HG3 -0.92 -0.03 -0.33 -0.04 1.46 0.14 1qomA1 LYS 339 HD2 -0.16 -0.01 -0.19 -0.04 1.69 1.29 1qomA1 LYS 339 HD3 -0.20 0.02 -0.16 -0.04 1.68 1.29 1qomA1 LYS 339 HE2 -0.25 -0.01 -0.09 -0.04 2.99 2.60 1qomA1 LYS 339 HE3 -0.29 -0.03 -0.10 -0.04 2.99 2.54 1qomA1 TRP 340 H 0.11 0.53 0.27 -0.55 7.97 8.33 1qomA1 TRP 340 HA 0.28 0.05 0.58 -0.75 4.62 4.77 1qomA1 TRP 340 HB2 -0.07 -0.00 -0.33 -0.04 3.23 2.79 1qomA1 TRP 340 HB3 -0.13 0.04 -0.08 -0.04 3.23 3.02 1qomA1 TRP 340 HD1 -0.76 0.29 -0.07 -0.04 7.22 6.65 1qomA1 TRP 340 HE1 -0.61 0.01 -0.04 -0.04 10.20 9.53 1qomA1 TRP 340 HE3 0.26 0.20 0.13 -0.04 7.59 8.14 1qomA1 TRP 340 HZ2 0.04 0.01 0.03 -0.04 7.44 7.48 1qomA1 TRP 340 HZ3 -0.23 0.04 0.02 -0.04 7.13 6.92 1qomA1 TRP 340 HH2 0.39 -0.01 0.05 -0.04 7.19 7.58 1qomA1 TYR 341 H -1.01 0.07 0.10 -0.55 8.29 6.90 1qomA1 TYR 341 HA -0.06 0.18 0.63 -0.75 4.56 4.56 1qomA1 TYR 341 HB2 -0.10 -0.04 0.06 -0.04 3.06 2.94 1qomA1 TYR 341 HB3 -0.28 0.01 0.03 -0.04 2.98 2.70 1qomA1 TYR 341 HD2 -0.82 0.04 -0.10 -0.04 7.15 6.23 1qomA1 TYR 341 HE2 -0.69 -0.09 0.02 -0.04 6.85 6.06 1qomA1 ALA 342 H 0.14 0.63 0.28 -0.55 8.40 8.90 1qomA1 ALA 342 HA 0.43 0.11 0.59 -0.75 4.34 4.71 1qomA1 ALA 342 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1qomA1 LEU 343 H 0.34 0.02 -0.19 -0.55 8.37 7.99 1qomA1 LEU 343 HA 0.19 0.42 1.14 -0.75 4.35 5.34 1qomA1 LEU 343 HB2 0.08 0.02 -0.04 -0.04 1.64 1.65 1qomA1 LEU 343 HB3 0.04 -0.11 0.08 -0.04 1.64 1.61 1qomA1 LEU 343 HG -0.04 -0.06 -0.42 -0.04 1.64 1.08 1qomA1 LEU 343 HD13 0.04 0.05 -0.11 -0.04 0.93 0.87 1qomA1 LEU 343 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 1qomA1 PRO 344 HA -0.08 0.07 0.60 -0.51 4.44 4.52 1qomA1 PRO 344 HB2 -0.40 -0.00 -0.06 -0.04 2.28 1.77 1qomA1 PRO 344 HB3 -1.34 -0.02 -0.10 -0.04 2.02 0.53 1qomA1 PRO 344 HG2 -0.15 -0.06 -0.22 -0.04 2.03 1.55 1qomA1 PRO 344 HG3 -0.24 -0.12 -0.45 -0.04 2.03 1.18 1qomA1 PRO 344 HD2 0.07 0.29 0.21 -0.04 3.68 4.21 1qomA1 PRO 344 HD3 0.16 0.29 0.03 -0.04 3.65 4.09 1qomA1 ALA 345 H -0.09 0.22 0.07 -0.55 8.40 8.05 1qomA1 ALA 345 HA -0.22 0.36 1.10 -0.75 4.34 4.83 1qomA1 ALA 345 HB3 -0.17 -0.02 -0.10 -0.04 1.41 1.08 1qomA1 VAL 346 H -0.60 0.48 0.24 -0.55 8.24 7.81 1qomA1 VAL 346 HA -0.30 0.05 0.72 -0.75 4.13 3.84 1qomA1 VAL 346 HB -1.84 0.03 0.13 -0.04 2.12 0.39 1qomA1 VAL 346 HG13 -0.27 0.01 -0.11 -0.04 0.97 0.55 1qomA1 VAL 346 HG23 -0.16 0.00 -0.05 -0.04 0.95 0.70 1qomA1 ALA 347 H -0.22 0.40 0.34 -0.55 8.40 8.38 1qomA1 ALA 347 HA -0.17 0.10 0.81 -0.75 4.34 4.33 1qomA1 ALA 347 HB3 -0.08 -0.01 -0.40 -0.04 1.41 0.88 1qomA1 ASN 348 H -0.10 0.30 0.08 -0.55 8.53 8.26 1qomA1 ASN 348 HA -0.01 0.17 0.53 -0.75 4.76 4.69 1qomA1 ASN 348 HB2 -0.03 -0.05 0.17 -0.04 2.88 2.94 1qomA1 ASN 348 HB3 0.00 0.27 0.08 -0.04 2.79 3.10 1qomA1 ASN 348 HD21 0.00 -0.09 0.05 -0.04 7.03 6.95 1qomA1 ASN 348 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 1qomA1 MET 349 H -0.07 0.24 -0.47 -0.55 8.47 7.63 1qomA1 MET 349 HA 0.01 0.21 1.06 -0.75 4.52 5.05 1qomA1 MET 349 HB2 0.08 -0.05 -0.14 -0.04 2.15 2.00 1qomA1 MET 349 HB3 0.11 0.14 -0.13 -0.04 2.03 2.12 1qomA1 MET 349 HG2 -0.21 0.04 -0.15 -0.04 2.63 2.28 1qomA1 MET 349 HG3 -0.17 -0.15 -0.29 -0.04 2.56 1.91 1qomA1 MET 349 HE3 -0.80 0.00 -0.27 -0.04 2.10 0.99 1qomA1 LEU 350 H 0.14 0.53 0.12 -0.55 8.37 8.60 1qomA1 LEU 350 HA 0.17 0.27 0.75 -0.75 4.35 4.79 1qomA1 LEU 350 HB2 0.10 0.03 -0.12 -0.04 1.64 1.60 1qomA1 LEU 350 HB3 0.16 0.01 -0.06 -0.04 1.64 1.71 1qomA1 LEU 350 HG 0.10 -0.11 -0.58 -0.04 1.64 1.02 1qomA1 LEU 350 HD13 0.02 0.03 -0.13 -0.04 0.93 0.80 1qomA1 LEU 350 HD23 0.06 -0.03 -0.52 -0.04 0.89 0.36 1qomA1 LEU 351 H 0.25 0.50 0.10 -0.55 8.37 8.67 1qomA1 LEU 351 HA 0.15 0.27 0.99 -0.75 4.35 5.00 1qomA1 LEU 351 HB2 0.30 0.07 -0.08 -0.04 1.64 1.89 1qomA1 LEU 351 HB3 0.24 -0.03 0.15 -0.04 1.64 1.96 1qomA1 LEU 351 HG 0.13 -0.09 -0.39 -0.04 1.64 1.24 1qomA1 LEU 351 HD13 -0.36 0.03 -0.17 -0.04 0.93 0.39 1qomA1 LEU 351 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 1qomA1 GLU 352 H 0.16 0.68 0.33 -0.55 8.60 9.22 1qomA1 GLU 352 HA 0.03 0.29 0.98 -0.75 4.29 4.83 1qomA1 GLU 352 HB2 -0.04 0.01 -0.02 -0.04 2.09 2.00 1qomA1 GLU 352 HB3 0.28 0.03 0.15 -0.04 1.99 2.41 1qomA1 GLU 352 HG2 -0.07 0.05 -0.10 -0.04 2.34 2.18 1qomA1 GLU 352 HG3 -0.14 0.03 -0.10 -0.04 2.34 2.08 1qomA1 VAL 353 H -0.03 0.91 0.22 -0.55 8.24 8.80 1qomA1 VAL 353 HA -0.09 0.01 0.56 -0.75 4.13 3.85 1qomA1 VAL 353 HB -0.11 0.12 -0.14 -0.04 2.12 1.95 1qomA1 VAL 353 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 1qomA1 VAL 353 HG23 -0.76 -0.01 -0.10 -0.04 0.95 0.05 1qomA1 GLY 354 H -0.06 0.19 0.07 -0.55 8.43 8.08 1qomA1 GLY 354 HA2 0.16 0.17 0.20 -0.51 4.01 4.03 1qomA1 GLY 354 HA3 0.07 0.04 0.27 -0.51 4.01 3.87 1qomA1 GLY 355 H -0.06 0.07 -0.33 -0.55 8.43 7.56 1qomA1 GLY 355 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1qomA1 GLY 355 HA3 0.15 0.11 0.44 -0.51 4.01 4.20 1qomA1 LEU 356 H -0.04 0.59 -0.46 -0.55 8.37 7.92 1qomA1 LEU 356 HA -0.15 0.12 0.76 -0.75 4.35 4.32 1qomA1 LEU 356 HB2 -0.21 0.08 0.07 -0.04 1.64 1.54 1qomA1 LEU 356 HB3 -0.49 -0.07 0.08 -0.04 1.64 1.11 1qomA1 LEU 356 HG -0.14 0.10 -0.03 -0.04 1.64 1.53 1qomA1 LEU 356 HD13 -0.75 -0.03 -0.06 -0.04 0.93 0.05 1qomA1 LEU 356 HD23 -0.26 -0.02 0.08 -0.04 0.89 0.65 1qomA1 GLU 357 H -0.33 0.16 0.22 -0.55 8.60 8.10 1qomA1 GLU 357 HA -0.04 0.44 0.95 -0.75 4.29 4.88 1qomA1 GLU 357 HB2 -0.04 0.02 -0.19 -0.04 2.09 1.85 1qomA1 GLU 357 HB3 -0.08 0.02 -0.20 -0.04 1.99 1.70 1qomA1 GLU 357 HG2 -0.11 -0.01 -0.04 -0.04 2.34 2.13 1qomA1 GLU 357 HG3 -0.10 -0.07 0.05 -0.04 2.34 2.18 1qomA1 PHE 358 H 0.31 0.73 0.22 -0.55 8.34 9.05 1qomA1 PHE 358 HA 0.03 0.20 0.90 -0.75 4.62 5.00 1qomA1 PHE 358 HB2 0.05 -0.05 0.20 -0.04 3.15 3.30 1qomA1 PHE 358 HB3 0.04 0.16 -0.03 -0.04 3.06 3.19 1qomA1 PHE 358 HD2 -0.04 0.31 -0.09 -0.04 7.28 7.43 1qomA1 PHE 358 HE2 -0.11 -0.03 -0.07 -0.04 7.38 7.13 1qomA1 PHE 358 HZ -0.14 -0.07 -0.03 -0.04 7.32 7.04 1qomA1 PRO 359 HA 0.11 0.04 0.33 -0.51 4.44 4.40 1qomA1 PRO 359 HB2 0.08 0.05 -0.04 -0.04 2.28 2.33 1qomA1 PRO 359 HB3 0.05 0.02 -0.03 -0.04 2.02 2.03 1qomA1 PRO 359 HG2 0.14 0.13 0.00 -0.04 2.03 2.27 1qomA1 PRO 359 HG3 0.08 -0.09 -0.05 -0.04 2.03 1.93 1qomA1 PRO 359 HD2 0.05 0.17 0.22 -0.04 3.68 4.08 1qomA1 PRO 359 HD3 0.02 0.12 -0.18 -0.04 3.65 3.57 1qomA1 ALA 360 H 0.22 0.06 -0.71 -0.55 8.40 7.43 1qomA1 ALA 360 HA 0.14 0.14 0.77 -0.75 4.34 4.64 1qomA1 ALA 360 HB3 0.14 0.05 -0.14 -0.04 1.41 1.42 1qomA1 CYS 361 H 0.14 0.30 0.03 -0.55 8.50 8.42 1qomA1 CYS 361 HA 0.13 0.30 0.63 -0.75 4.58 4.89 1qomA1 CYS 361 HB2 0.03 -0.09 0.01 -0.04 2.97 2.88 1qomA1 CYS 361 HB3 0.08 0.04 -0.03 -0.04 2.97 3.01 1qomA1 PRO 362 HA -0.26 0.31 0.69 -0.51 4.44 4.67 1qomA1 PRO 362 HB2 0.05 -0.04 -0.04 -0.04 2.28 2.20 1qomA1 PRO 362 HB3 -0.03 -0.04 0.16 -0.04 2.02 2.07 1qomA1 PRO 362 HG2 0.21 -0.04 0.13 -0.04 2.03 2.29 1qomA1 PRO 362 HG3 0.24 -0.05 0.05 -0.04 2.03 2.23 1qomA1 PRO 362 HD2 0.35 0.22 0.15 -0.04 3.68 4.35 1qomA1 PRO 362 HD3 0.17 0.09 0.18 -0.04 3.65 4.05 1qomA1 PHE 363 H -0.84 0.41 0.40 -0.55 8.34 7.76 1qomA1 PHE 363 HA -0.05 0.30 1.14 -0.75 4.62 5.25 1qomA1 PHE 363 HB2 -0.43 0.01 0.06 -0.04 3.15 2.74 1qomA1 PHE 363 HB3 -0.35 0.03 -0.00 -0.04 3.06 2.69 1qomA1 PHE 363 HD2 -0.46 0.12 -0.16 -0.04 7.28 6.74 1qomA1 PHE 363 HE2 -0.40 -0.02 -0.11 -0.04 7.38 6.81 1qomA1 PHE 363 HZ -0.37 -0.01 -0.09 -0.04 7.32 6.81 1qomA1 ASN 364 H -0.00 0.55 0.43 -0.55 8.53 8.97 1qomA1 ASN 364 HA -0.13 0.10 1.04 -0.75 4.76 5.02 1qomA1 ASN 364 HB2 -0.10 0.14 -0.02 -0.04 2.88 2.86 1qomA1 ASN 364 HB3 -0.15 -0.14 -0.24 -0.04 2.79 2.23 1qomA1 ASN 364 HD21 0.08 0.36 -0.09 -0.04 7.03 7.34 1qomA1 ASN 364 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 1qomA1 GLY 365 H -0.15 0.35 0.15 -0.55 8.43 8.23 1qomA1 GLY 365 HA2 -0.32 0.15 0.75 -0.51 4.01 4.09 1qomA1 GLY 365 HA3 -0.37 -0.06 0.36 -0.51 4.01 3.43 1qomA1 TRP 366 H -0.55 0.16 0.15 -0.55 7.97 7.19 1qomA1 TRP 366 HA 0.02 0.26 0.84 -0.75 4.62 4.98 1qomA1 TRP 366 HB2 0.08 0.11 -0.00 -0.04 3.23 3.38 1qomA1 TRP 366 HB3 0.05 0.11 -0.10 -0.04 3.23 3.25 1qomA1 TRP 366 HD1 0.03 0.15 -0.29 -0.04 7.22 7.08 1qomA1 TRP 366 HE1 0.05 -0.08 -0.08 -0.04 10.20 10.05 1qomA1 TRP 366 HE3 0.04 0.11 -0.27 -0.04 7.59 7.42 1qomA1 TRP 366 HZ2 0.05 -0.05 -0.02 -0.04 7.44 7.39 1qomA1 TRP 366 HZ3 0.05 0.03 0.03 -0.04 7.13 7.21 1qomA1 TRP 366 HH2 0.05 0.00 0.02 -0.04 7.19 7.22 1qomA1 TYR 367 H 0.39 0.31 0.14 -0.55 8.29 8.58 1qomA1 TYR 367 HA 0.05 0.02 0.45 -0.75 4.56 4.33 1qomA1 TYR 367 HB2 0.01 0.20 0.14 -0.04 3.06 3.37 1qomA1 TYR 367 HB3 -0.22 -0.12 -0.12 -0.04 2.98 2.49 1qomA1 TYR 367 HD2 0.07 0.06 -0.07 -0.04 7.15 7.17 1qomA1 TYR 367 HE2 0.08 0.00 -0.27 -0.04 6.85 6.62 1qomA1 MET 368 H 0.17 0.20 0.16 -0.55 8.47 8.45 1qomA1 MET 368 HA 0.09 0.28 0.86 -0.75 4.52 4.99 1qomA1 MET 368 HB2 0.06 0.13 0.05 -0.04 2.15 2.35 1qomA1 MET 368 HB3 0.00 -0.08 0.19 -0.04 2.03 2.11 1qomA1 MET 368 HG2 0.02 -0.07 -0.07 -0.04 2.63 2.46 1qomA1 MET 368 HG3 0.06 0.08 -0.09 -0.04 2.56 2.56 1qomA1 MET 368 HE3 -0.02 0.05 -0.02 -0.04 2.10 2.08 1qomA1 GLY 369 H -0.07 0.57 0.15 -0.55 8.43 8.53 1qomA1 GLY 369 HA2 -0.28 0.10 0.34 -0.51 4.01 3.66 1qomA1 GLY 369 HA3 -0.14 0.03 0.35 -0.51 4.01 3.74 1qomA1 THR 370 H -0.20 0.10 -0.11 -0.55 8.28 7.52 1qomA1 THR 370 HA -0.26 -0.02 0.37 -0.75 4.39 3.72 1qomA1 THR 370 HB -0.27 0.06 0.04 -0.04 4.32 4.11 1qomA1 THR 370 HG23 -0.73 -0.00 0.05 -0.04 1.22 0.49 1qomA1 GLU 371 H -0.13 0.64 -0.18 -0.55 8.60 8.37 1qomA1 GLU 371 HA -0.15 0.06 0.42 -0.75 4.29 3.87 1qomA1 GLU 371 HB2 0.11 0.01 0.14 -0.04 2.09 2.32 1qomA1 GLU 371 HB3 0.08 0.02 0.01 -0.04 1.99 2.07 1qomA1 GLU 371 HG2 -0.05 0.04 0.07 -0.04 2.34 2.35 1qomA1 GLU 371 HG3 -0.02 0.03 0.16 -0.04 2.34 2.46 1qomA1 ILE 372 H -0.39 0.32 -0.04 -0.55 8.25 7.59 1qomA1 ILE 372 HA -1.05 0.05 0.58 -0.75 4.18 3.01 1qomA1 ILE 372 HB -0.65 0.02 0.14 -0.04 1.89 1.36 1qomA1 ILE 372 HG12 -1.49 0.02 -0.04 -0.04 1.49 -0.06 1qomA1 ILE 372 HG13 -0.91 -0.09 0.00 -0.04 1.21 0.17 1qomA1 ILE 372 HG23 -1.37 0.01 -0.15 -0.04 0.93 -0.62 1qomA1 ILE 372 HD13 -1.09 0.03 -0.07 -0.04 0.88 -0.29 1qomA1 GLY 373 H -0.35 0.48 0.06 -0.55 8.43 8.07 1qomA1 GLY 373 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 1qomA1 GLY 373 HA3 -0.13 0.02 0.16 -0.51 4.01 3.55 1qomA1 VAL 374 H -0.22 0.42 -0.23 -0.55 8.24 7.67 1qomA1 VAL 374 HA -0.08 0.15 0.83 -0.75 4.13 4.28 1qomA1 VAL 374 HB -0.17 0.15 0.09 -0.04 2.12 2.14 1qomA1 VAL 374 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.68 1qomA1 VAL 374 HG23 -0.19 -0.04 -0.08 -0.04 0.95 0.59 1qomA1 ARG 375 H -0.20 0.37 0.05 -0.55 8.46 8.13 1qomA1 ARG 375 HA -0.10 0.06 0.54 -0.75 4.34 4.10 1qomA1 ARG 375 HB2 -0.17 0.29 0.34 -0.04 1.90 2.31 1qomA1 ARG 375 HB3 -0.12 -0.03 0.08 -0.04 1.80 1.69 1qomA1 ARG 375 HG2 -0.18 0.02 0.11 -0.04 1.67 1.58 1qomA1 ARG 375 HG3 -0.18 0.01 0.08 -0.04 1.67 1.54 1qomA1 ARG 375 HD2 -0.13 -0.04 -0.06 -0.04 3.22 2.95 1qomA1 ARG 375 HD3 -0.18 -0.00 -0.02 -0.04 3.22 2.98 1qomA1 ASP 376 H -0.36 0.60 0.29 -0.55 8.40 8.39 1qomA1 ASP 376 HA -0.10 0.01 0.47 -0.75 4.63 4.26 1qomA1 ASP 376 HB2 -1.34 0.10 0.29 -0.04 2.71 1.72 1qomA1 ASP 376 HB3 -1.63 -0.03 0.08 -0.04 2.70 1.08 1qomA1 PHE 377 H -0.26 0.50 -0.17 -0.55 8.34 7.87 1qomA1 PHE 377 HA 0.02 0.11 0.73 -0.75 4.62 4.72 1qomA1 PHE 377 HB2 -0.11 0.20 0.05 -0.04 3.15 3.24 1qomA1 PHE 377 HB3 0.00 -0.09 -0.04 -0.04 3.06 2.89 1qomA1 PHE 377 HD2 -0.10 -0.00 -0.13 -0.04 7.28 7.01 1qomA1 PHE 377 HE2 0.07 0.03 -0.09 -0.04 7.38 7.35 1qomA1 PHE 377 HZ 0.12 0.04 -0.19 -0.04 7.32 7.25 1qomA1 CYS 378 H 0.05 0.28 -0.33 -0.55 8.50 7.96 1qomA1 CYS 378 HA 0.10 -0.05 1.01 -0.75 4.58 4.89 1qomA1 CYS 378 HB2 -0.00 0.34 0.19 -0.04 2.97 3.46 1qomA1 CYS 378 HB3 0.02 -0.10 0.20 -0.04 2.97 3.04 1qomA1 ASP 379 H 0.06 0.26 -0.14 -0.55 8.40 8.04 1qomA1 ASP 379 HA 0.03 0.11 0.70 -0.75 4.63 4.71 1qomA1 ASP 379 HB2 0.05 0.24 0.17 -0.04 2.71 3.13 1qomA1 ASP 379 HB3 0.06 -0.20 0.03 -0.04 2.70 2.54 1qomA1 THR 380 H 0.05 0.14 0.21 -0.55 8.28 8.13 1qomA1 THR 380 HA 0.07 0.14 0.52 -0.75 4.39 4.35 1qomA1 THR 380 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1qomA1 THR 380 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1qomA1 GLN 381 H 0.08 -0.02 -0.01 -0.55 8.47 7.96 1qomA1 GLN 381 HA 0.07 0.20 0.53 -0.75 4.36 4.40 1qomA1 GLN 381 HB2 0.13 -0.01 0.11 -0.04 2.15 2.34 1qomA1 GLN 381 HB3 0.12 0.14 0.15 -0.04 2.02 2.39 1qomA1 GLN 381 HG2 0.09 -0.05 -0.15 -0.04 2.40 2.25 1qomA1 GLN 381 HG3 0.14 0.03 0.01 -0.04 2.39 2.54 1qomA1 GLN 381 HE21 0.13 -0.16 -0.13 -0.04 6.97 6.76 1qomA1 GLN 381 HE22 0.17 0.04 0.01 -0.04 7.69 7.87 1qomA1 ARG 382 H 0.09 0.06 -0.82 -0.55 8.46 7.23 1qomA1 ARG 382 HA 0.09 0.01 0.86 -0.75 4.34 4.55 1qomA1 ARG 382 HB2 0.16 -0.01 0.14 -0.04 1.90 2.15 1qomA1 ARG 382 HB3 0.28 0.06 0.33 -0.04 1.80 2.43 1qomA1 ARG 382 HG2 0.09 -0.16 -0.17 -0.04 1.67 1.39 1qomA1 ARG 382 HG3 0.08 0.13 -0.02 -0.04 1.67 1.82 1qomA1 ARG 382 HD2 0.13 0.11 -0.12 -0.04 3.22 3.30 1qomA1 ARG 382 HD3 0.10 0.01 -0.10 -0.04 3.22 3.19 1qomA1 TYR 383 H 0.45 0.43 0.26 -0.55 8.29 8.88 1qomA1 TYR 383 HA 0.11 0.17 0.50 -0.75 4.56 4.58 1qomA1 TYR 383 HB2 0.31 0.05 0.26 -0.04 3.06 3.64 1qomA1 TYR 383 HB3 0.14 -0.03 0.08 -0.04 2.98 3.13 1qomA1 TYR 383 HD2 0.18 0.05 0.10 -0.04 7.15 7.44 1qomA1 TYR 383 HE2 0.04 -0.02 0.03 -0.04 6.85 6.86 1qomA1 ASN 384 H 0.19 0.04 -0.23 -0.55 8.53 7.98 1qomA1 ASN 384 HA 0.11 -0.08 0.19 -0.75 4.76 4.23 1qomA1 ASN 384 HB2 0.08 0.17 -0.11 -0.04 2.88 2.98 1qomA1 ASN 384 HB3 0.08 0.15 -0.01 -0.04 2.79 2.97 1qomA1 ASN 384 HD21 0.07 -0.10 0.05 -0.04 7.03 7.01 1qomA1 ASN 384 HD22 0.06 0.15 0.08 -0.04 7.74 7.99 1qomA1 ILE 385 H 0.14 0.72 0.21 -0.55 8.25 8.78 1qomA1 ILE 385 HA 0.09 0.25 0.74 -0.75 4.18 4.51 1qomA1 ILE 385 HB 0.01 -0.08 0.09 -0.04 1.89 1.87 1qomA1 ILE 385 HG12 0.11 0.24 -0.11 -0.04 1.49 1.68 1qomA1 ILE 385 HG13 0.10 -0.10 -0.34 -0.04 1.21 0.83 1qomA1 ILE 385 HG23 -0.02 0.05 -0.05 -0.04 0.93 0.87 1qomA1 ILE 385 HD13 -0.17 -0.00 -0.07 -0.04 0.88 0.60 1qomA1 LEU 386 H 0.12 0.20 -0.06 -0.55 8.37 8.07 1qomA1 LEU 386 HA 0.18 0.00 0.26 -0.75 4.35 4.04 1qomA1 LEU 386 HB2 0.08 0.09 0.14 -0.04 1.64 1.90 1qomA1 LEU 386 HB3 0.14 0.03 0.01 -0.04 1.64 1.78 1qomA1 LEU 386 HG 0.04 -0.04 -0.09 -0.04 1.64 1.50 1qomA1 LEU 386 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 1qomA1 LEU 386 HD23 -0.15 0.02 0.03 -0.04 0.89 0.74 1qomA1 GLU 387 H 0.18 0.23 -0.22 -0.55 8.60 8.25 1qomA1 GLU 387 HA 0.24 0.03 0.43 -0.75 4.29 4.24 1qomA1 GLU 387 HB2 0.15 0.02 0.09 -0.04 2.09 2.31 1qomA1 GLU 387 HB3 0.10 0.09 0.09 -0.04 1.99 2.23 1qomA1 GLU 387 HG2 0.03 0.07 -0.03 -0.04 2.34 2.37 1qomA1 GLU 387 HG3 -0.01 -0.01 -0.31 -0.04 2.34 1.96 1qomA1 GLU 388 H 0.09 0.28 -0.12 -0.55 8.60 8.31 1qomA1 GLU 388 HA -0.00 0.04 0.48 -0.75 4.29 4.06 1qomA1 GLU 388 HB2 0.05 0.03 0.15 -0.04 2.09 2.27 1qomA1 GLU 388 HB3 0.07 0.09 0.15 -0.04 1.99 2.26 1qomA1 GLU 388 HG2 0.03 -0.03 -0.08 -0.04 2.34 2.21 1qomA1 GLU 388 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 1qomA1 VAL 389 H 0.15 0.57 0.01 -0.55 8.24 8.42 1qomA1 VAL 389 HA 0.37 0.06 0.36 -0.75 4.13 4.17 1qomA1 VAL 389 HB 0.25 -0.00 -0.09 -0.04 2.12 2.23 1qomA1 VAL 389 HG13 0.47 -0.01 -0.05 -0.04 0.97 1.34 1qomA1 VAL 389 HG23 0.18 0.08 -0.07 -0.04 0.95 1.10 1qomA1 GLY 390 H 0.21 0.41 -0.48 -0.55 8.43 8.01 1qomA1 GLY 390 HA2 0.25 0.01 0.45 -0.51 4.01 4.21 1qomA1 GLY 390 HA3 0.24 0.07 0.26 -0.51 4.01 4.07 1qomA1 ARG 391 H -0.08 0.52 0.01 -0.55 8.46 8.36 1qomA1 ARG 391 HA -0.21 -0.01 0.43 -0.75 4.34 3.79 1qomA1 ARG 391 HB2 -0.11 0.11 0.27 -0.04 1.90 2.13 1qomA1 ARG 391 HB3 -0.15 -0.01 0.01 -0.04 1.80 1.61 1qomA1 ARG 391 HG2 -0.20 -0.06 0.09 -0.04 1.67 1.45 1qomA1 ARG 391 HG3 -0.23 0.11 0.14 -0.04 1.67 1.65 1qomA1 ARG 391 HD2 -0.07 -0.00 -0.05 -0.04 3.22 3.06 1qomA1 ARG 391 HD3 -0.08 0.00 0.01 -0.04 3.22 3.11 1qomA1 ARG 392 H -0.21 0.60 -0.08 -0.55 8.46 8.22 1qomA1 ARG 392 HA -0.48 0.06 0.43 -0.75 4.34 3.59 1qomA1 ARG 392 HB2 -0.93 0.05 0.02 -0.04 1.90 1.00 1qomA1 ARG 392 HB3 -2.14 -0.06 0.04 -0.04 1.80 -0.40 1qomA1 ARG 392 HG2 -0.39 -0.02 0.02 -0.04 1.67 1.24 1qomA1 ARG 392 HG3 -0.25 0.04 0.05 -0.04 1.67 1.48 1qomA1 ARG 392 HD2 0.08 -0.01 -0.10 -0.04 3.22 3.15 1qomA1 ARG 392 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.08 1qomA1 MET 393 H -0.11 0.30 -0.73 -0.55 8.47 7.39 1qomA1 MET 393 HA 0.16 0.07 0.68 -0.75 4.52 4.67 1qomA1 MET 393 HB2 0.14 0.18 0.15 -0.04 2.15 2.58 1qomA1 MET 393 HB3 0.23 -0.09 0.07 -0.04 2.03 2.20 1qomA1 MET 393 HG2 0.69 -0.08 0.00 -0.04 2.63 3.19 1qomA1 MET 393 HG3 0.44 0.30 0.04 -0.04 2.56 3.31 1qomA1 MET 393 HE3 0.21 -0.00 -0.06 -0.04 2.10 2.21 1qomA1 GLY 394 H -0.13 0.48 -0.22 -0.55 8.43 8.02 1qomA1 GLY 394 HA2 -0.10 0.07 0.34 -0.51 4.01 3.80 1qomA1 GLY 394 HA3 -0.06 0.03 0.44 -0.51 4.01 3.90 1qomA1 LEU 395 H -0.09 0.26 -0.01 -0.55 8.37 7.99 1qomA1 LEU 395 HA -0.01 0.19 0.68 -0.75 4.35 4.45 1qomA1 LEU 395 HB2 -0.02 -0.04 -0.08 -0.04 1.64 1.46 1qomA1 LEU 395 HB3 0.12 -0.09 -0.01 -0.04 1.64 1.62 1qomA1 LEU 395 HG 0.08 0.05 -0.29 -0.04 1.64 1.44 1qomA1 LEU 395 HD13 0.24 -0.03 0.01 -0.04 0.93 1.12 1qomA1 LEU 395 HD23 0.11 0.03 -0.10 -0.04 0.89 0.88 1qomA1 GLU 396 H -0.03 0.19 0.08 -0.55 8.60 8.28 1qomA1 GLU 396 HA -0.15 0.12 0.45 -0.75 4.29 3.96 1qomA1 GLU 396 HB2 0.02 -0.01 0.22 -0.04 2.09 2.28 1qomA1 GLU 396 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.00 1qomA1 GLU 396 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 1qomA1 GLU 396 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 1qomA1 THR 397 H -0.54 0.65 0.21 -0.55 8.28 8.05 1qomA1 THR 397 HA -2.27 -0.02 0.20 -0.75 4.39 1.55 1qomA1 THR 397 HB -0.88 0.02 0.08 -0.04 4.32 3.50 1qomA1 THR 397 HG23 -0.87 -0.00 -0.05 -0.04 1.22 0.26 1qomA1 HIS 398 H -0.31 0.10 -0.36 -0.55 8.41 7.29 1qomA1 HIS 398 HA -0.02 0.18 0.66 -0.75 4.63 4.70 1qomA1 HIS 398 HB2 -0.06 0.01 0.05 -0.04 3.26 3.23 1qomA1 HIS 398 HB3 -0.02 0.03 0.16 -0.04 3.20 3.32 1qomA1 HIS 398 HD2 -0.11 0.01 -0.01 -0.04 6.97 6.83 1qomA1 HIS 398 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.64 1qomA1 THR 399 H 0.01 0.46 -0.59 -0.55 8.28 7.61 1qomA1 THR 399 HA 0.12 0.14 0.82 -0.75 4.39 4.71 1qomA1 THR 399 HB 0.09 0.05 0.18 -0.04 4.32 4.60 1qomA1 THR 399 HG23 0.08 -0.03 -0.06 -0.04 1.22 1.17 1qomA1 LEU 400 H 0.18 0.25 0.05 -0.55 8.37 8.29 1qomA1 LEU 400 HA 0.28 0.05 0.40 -0.75 4.35 4.33 1qomA1 LEU 400 HB2 0.10 0.01 0.17 -0.04 1.64 1.89 1qomA1 LEU 400 HB3 0.06 0.04 -0.02 -0.04 1.64 1.68 1qomA1 LEU 400 HG 0.05 0.04 0.03 -0.04 1.64 1.72 1qomA1 LEU 400 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 1qomA1 LEU 400 HD23 0.14 0.02 0.03 -0.04 0.89 1.04 1qomA1 ALA 401 H 0.10 0.12 -0.16 -0.55 8.40 7.92 1qomA1 ALA 401 HA 0.05 0.08 0.35 -0.75 4.34 4.07 1qomA1 ALA 401 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1qomA1 SER 402 H 0.19 0.48 -0.57 -0.55 8.46 8.01 1qomA1 SER 402 HA 0.09 0.16 0.61 -0.75 4.49 4.60 1qomA1 SER 402 HB2 0.13 -0.02 0.15 -0.04 3.95 4.16 1qomA1 SER 402 HB3 0.13 -0.01 0.10 -0.04 3.93 4.10 1qomA1 LEU 403 H 0.08 0.42 -0.14 -0.55 8.37 8.18 1qomA1 LEU 403 HA -0.08 0.00 0.33 -0.75 4.35 3.85 1qomA1 LEU 403 HB2 0.04 0.22 -0.04 -0.04 1.64 1.82 1qomA1 LEU 403 HB3 -0.01 -0.12 0.18 -0.04 1.64 1.66 1qomA1 LEU 403 HG 0.03 0.15 -0.23 -0.04 1.64 1.55 1qomA1 LEU 403 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 1qomA1 LEU 403 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1qomA1 TRP 404 H 0.29 0.19 -0.26 -0.55 7.97 7.66 1qomA1 TRP 404 HA 0.02 0.15 0.34 -0.75 4.62 4.38 1qomA1 TRP 404 HB2 0.01 0.02 -0.10 -0.04 3.23 3.12 1qomA1 TRP 404 HB3 0.00 0.03 -0.12 -0.04 3.23 3.11 1qomA1 TRP 404 HD1 -0.00 0.16 -0.04 -0.04 7.22 7.30 1qomA1 TRP 404 HE1 -0.01 -0.00 -0.19 -0.04 10.20 9.95 1qomA1 TRP 404 HE3 0.01 -0.05 -0.29 -0.04 7.59 7.22 1qomA1 TRP 404 HZ2 -0.03 0.07 0.01 -0.04 7.44 7.45 1qomA1 TRP 404 HZ3 0.01 0.22 -0.18 -0.04 7.13 7.13 1qomA1 TRP 404 HH2 -0.01 -0.03 -0.10 -0.04 7.19 7.01 1qomA1 LYS 405 H -1.14 0.13 -0.15 -0.55 8.42 6.70 1qomA1 LYS 405 HA -0.60 0.07 0.36 -0.75 4.32 3.40 1qomA1 LYS 405 HB2 -0.58 -0.01 0.07 -0.04 1.87 1.31 1qomA1 LYS 405 HB3 -0.48 0.06 0.01 -0.04 1.79 1.34 1qomA1 LYS 405 HG2 -2.03 0.02 -0.01 -0.04 1.46 -0.60 1qomA1 LYS 405 HG3 -2.15 -0.02 0.05 -0.04 1.46 -0.71 1qomA1 LYS 405 HD2 -0.43 0.01 0.02 -0.04 1.69 1.25 1qomA1 LYS 405 HD3 -0.41 0.03 0.01 -0.04 1.68 1.27 1qomA1 LYS 405 HE2 -0.27 0.00 -0.01 -0.04 2.99 2.67 1qomA1 LYS 405 HE3 -0.23 -0.00 0.01 -0.04 2.99 2.73 1qomA1 ASP 406 H -0.19 0.09 -0.33 -0.55 8.40 7.42 1qomA1 ASP 406 HA -0.08 0.00 0.27 -0.75 4.63 4.07 1qomA1 ASP 406 HB2 -0.03 0.23 0.11 -0.04 2.71 2.98 1qomA1 ASP 406 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 1qomA1 ARG 407 H 0.02 0.36 -0.30 -0.55 8.46 7.99 1qomA1 ARG 407 HA 0.04 0.03 0.46 -0.75 4.34 4.11 1qomA1 ARG 407 HB2 0.14 0.05 0.20 -0.04 1.90 2.25 1qomA1 ARG 407 HB3 0.11 -0.02 0.01 -0.04 1.80 1.86 1qomA1 ARG 407 HG2 0.07 -0.04 0.01 -0.04 1.67 1.67 1qomA1 ARG 407 HG3 0.07 0.12 0.04 -0.04 1.67 1.86 1qomA1 ARG 407 HD2 0.12 0.02 -0.05 -0.04 3.22 3.27 1qomA1 ARG 407 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.28 1qomA1 ALA 408 H 0.12 0.75 0.04 -0.55 8.40 8.76 1qomA1 ALA 408 HA 0.13 0.04 0.31 -0.75 4.34 4.06 1qomA1 ALA 408 HB3 0.21 -0.01 0.02 -0.04 1.41 1.59 1qomA1 VAL 409 H -0.00 0.57 -0.02 -0.55 8.24 8.23 1qomA1 VAL 409 HA 0.02 0.00 0.25 -0.75 4.13 3.65 1qomA1 VAL 409 HB -0.05 0.05 0.04 -0.04 2.12 2.12 1qomA1 VAL 409 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.73 1qomA1 VAL 409 HG23 -0.07 0.11 0.06 -0.04 0.95 1.02 1qomA1 THR 410 H -0.01 0.45 -0.30 -0.55 8.28 7.87 1qomA1 THR 410 HA -0.02 -0.06 0.35 -0.75 4.39 3.91 1qomA1 THR 410 HB 0.01 0.21 0.16 -0.04 4.32 4.65 1qomA1 THR 410 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1qomA1 GLU 411 H -0.01 0.56 -0.12 -0.55 8.60 8.48 1qomA1 GLU 411 HA -0.08 -0.02 0.45 -0.75 4.29 3.89 1qomA1 GLU 411 HB2 -0.08 0.17 0.18 -0.04 2.09 2.31 1qomA1 GLU 411 HB3 -0.27 -0.10 0.05 -0.04 1.99 1.63 1qomA1 GLU 411 HG2 -0.01 0.27 0.07 -0.04 2.34 2.64 1qomA1 GLU 411 HG3 -0.20 -0.02 0.01 -0.04 2.34 2.10 1qomA1 ILE 412 H -0.02 0.61 -0.07 -0.55 8.25 8.22 1qomA1 ILE 412 HA -0.12 -0.01 0.36 -0.75 4.18 3.66 1qomA1 ILE 412 HB 0.05 0.17 0.11 -0.04 1.89 2.19 1qomA1 ILE 412 HG12 0.29 -0.04 -0.05 -0.04 1.49 1.66 1qomA1 ILE 412 HG13 0.12 0.18 -0.11 -0.04 1.21 1.35 1qomA1 ILE 412 HG23 0.25 -0.03 -0.06 -0.04 0.93 1.06 1qomA1 ILE 412 HD13 0.15 -0.02 -0.15 -0.04 0.88 0.82 1qomA1 ASN 413 H -0.06 0.68 -0.23 -0.55 8.53 8.38 1qomA1 ASN 413 HA -0.08 -0.09 0.32 -0.75 4.76 4.15 1qomA1 ASN 413 HB2 -0.05 0.26 0.19 -0.04 2.88 3.23 1qomA1 ASN 413 HB3 -0.05 -0.09 -0.07 -0.04 2.79 2.53 1qomA1 ASN 413 HD21 -0.16 -0.06 -0.17 -0.04 7.03 6.61 1qomA1 ASN 413 HD22 -0.07 0.02 -0.19 -0.04 7.74 7.47 1qomA1 VAL 414 H -0.14 0.54 -0.10 -0.55 8.24 8.00 1qomA1 VAL 414 HA -0.11 -0.02 0.45 -0.75 4.13 3.70 1qomA1 VAL 414 HB -0.43 0.06 0.12 -0.04 2.12 1.83 1qomA1 VAL 414 HG13 -0.19 -0.02 0.03 -0.04 0.97 0.75 1qomA1 VAL 414 HG23 -0.09 0.12 0.10 -0.04 0.95 1.04 1qomA1 ALA 415 H -0.36 0.60 -0.18 -0.55 8.40 7.92 1qomA1 ALA 415 HA -0.35 0.04 0.34 -0.75 4.34 3.60 1qomA1 ALA 415 HB3 -0.54 0.04 0.02 -0.04 1.41 0.89 1qomA1 VAL 416 H -0.03 0.55 -0.09 -0.55 8.24 8.12 1qomA1 VAL 416 HA 0.16 0.03 0.26 -0.75 4.13 3.83 1qomA1 VAL 416 HB -0.09 0.07 0.16 -0.04 2.12 2.22 1qomA1 VAL 416 HG13 -0.27 -0.01 -0.14 -0.04 0.97 0.51 1qomA1 VAL 416 HG23 0.05 0.03 -0.03 -0.04 0.95 0.97 1qomA1 LEU 417 H -0.06 0.52 -0.06 -0.55 8.37 8.23 1qomA1 LEU 417 HA -0.05 -0.02 0.31 -0.75 4.35 3.83 1qomA1 LEU 417 HB2 -0.03 0.13 0.18 -0.04 1.64 1.88 1qomA1 LEU 417 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 1qomA1 LEU 417 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 1qomA1 LEU 417 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 1qomA1 LEU 417 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1qomA1 HIS 418 H 0.05 0.68 -0.21 -0.55 8.41 8.39 1qomA1 HIS 418 HA -0.03 -0.03 0.50 -0.75 4.63 4.31 1qomA1 HIS 418 HB2 -0.14 -0.05 0.17 -0.04 3.26 3.21 1qomA1 HIS 418 HB3 -0.13 0.19 0.33 -0.04 3.20 3.55 1qomA1 HIS 418 HD2 -0.04 -0.03 0.04 -0.04 6.97 6.90 1qomA1 HIS 418 HE1 -0.02 0.00 -0.21 -0.04 7.75 7.48 1qomA1 SER 419 H 0.08 0.86 0.16 -0.55 8.46 9.01 1qomA1 SER 419 HA -0.15 -0.02 0.38 -0.75 4.49 3.95 1qomA1 SER 419 HB2 0.16 0.01 0.05 -0.04 3.95 4.13 1qomA1 SER 419 HB3 0.02 0.13 -0.02 -0.04 3.93 4.02 1qomA1 PHE 420 H 0.27 0.51 -0.28 -0.55 8.34 8.29 1qomA1 PHE 420 HA -0.04 0.05 0.53 -0.75 4.62 4.40 1qomA1 PHE 420 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 1qomA1 PHE 420 HB3 -0.03 0.27 -0.06 -0.04 3.06 3.19 1qomA1 PHE 420 HD2 -0.01 0.24 -0.14 -0.04 7.28 7.34 1qomA1 PHE 420 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 1qomA1 PHE 420 HZ -0.13 0.07 -0.14 -0.04 7.32 7.08 1qomA1 GLN 421 H 0.07 0.53 -0.00 -0.55 8.47 8.51 1qomA1 GLN 421 HA 0.01 0.01 0.36 -0.75 4.36 3.98 1qomA1 GLN 421 HB2 -0.03 0.09 0.27 -0.04 2.15 2.44 1qomA1 GLN 421 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1qomA1 GLN 421 HG2 -0.00 -0.06 0.06 -0.04 2.40 2.35 1qomA1 GLN 421 HG3 0.03 0.18 0.17 -0.04 2.39 2.73 1qomA1 GLN 421 HE21 0.01 -0.09 -0.02 -0.04 6.97 6.83 1qomA1 GLN 421 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1qomA1 LYS 422 H -0.16 0.72 -0.05 -0.55 8.42 8.38 1qomA1 LYS 422 HA -0.11 -0.01 0.37 -0.75 4.32 3.82 1qomA1 LYS 422 HB2 -0.47 0.03 0.05 -0.04 1.87 1.44 1qomA1 LYS 422 HB3 -0.22 0.06 0.08 -0.04 1.79 1.67 1qomA1 LYS 422 HG2 -0.10 0.01 -0.15 -0.04 1.46 1.18 1qomA1 LYS 422 HG3 -0.11 -0.04 0.03 -0.04 1.46 1.29 1qomA1 LYS 422 HD2 -0.38 -0.02 -0.07 -0.04 1.69 1.18 1qomA1 LYS 422 HD3 -0.13 0.01 -0.06 -0.04 1.68 1.45 1qomA1 LYS 422 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1qomA1 LYS 422 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1qomA1 GLN 423 H -0.11 0.43 -0.21 -0.55 8.47 8.03 1qomA1 GLN 423 HA -0.07 0.07 0.59 -0.75 4.36 4.19 1qomA1 GLN 423 HB2 -0.16 0.09 0.17 -0.04 2.15 2.21 1qomA1 GLN 423 HB3 -0.10 -0.04 0.20 -0.04 2.02 2.03 1qomA1 GLN 423 HG2 -0.08 -0.05 0.01 -0.04 2.40 2.25 1qomA1 GLN 423 HG3 -0.11 0.01 0.07 -0.04 2.39 2.33 1qomA1 GLN 423 HE21 -0.07 -0.14 0.17 -0.04 6.97 6.89 1qomA1 GLN 423 HE22 -0.07 0.01 0.10 -0.04 7.69 7.69 1qomA1 ASN 424 H -0.06 0.30 -0.92 -0.55 8.53 7.31 1qomA1 ASN 424 HA -0.04 0.05 0.28 -0.75 4.76 4.29 1qomA1 ASN 424 HB2 -0.04 0.05 -0.06 -0.04 2.88 2.79 1qomA1 ASN 424 HB3 -0.04 -0.06 0.19 -0.04 2.79 2.84 1qomA1 ASN 424 HD21 -0.04 -0.06 0.04 -0.04 7.03 6.93 1qomA1 ASN 424 HD22 -0.04 -0.03 -0.11 -0.04 7.74 7.52 1qomA1 VAL 425 H -0.02 0.73 -0.10 -0.55 8.24 8.31 1qomA1 VAL 425 HA -0.01 0.19 1.04 -0.75 4.13 4.59 1qomA1 VAL 425 HB -0.21 -0.11 0.11 -0.04 2.12 1.88 1qomA1 VAL 425 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.91 1qomA1 VAL 425 HG23 -0.16 0.03 -0.17 -0.04 0.95 0.60 1qomA1 THR 426 H -0.01 0.67 0.27 -0.55 8.28 8.67 1qomA1 THR 426 HA -0.11 -0.06 0.33 -0.75 4.39 3.80 1qomA1 THR 426 HB -0.07 -0.04 0.20 -0.04 4.32 4.37 1qomA1 THR 426 HG23 -0.85 -0.01 -0.09 -0.04 1.22 0.23 1qomA1 ILE 427 H -0.12 0.30 0.27 -0.55 8.25 8.16 1qomA1 ILE 427 HA 0.03 0.21 0.52 -0.75 4.18 4.19 1qomA1 ILE 427 HB -0.11 0.25 -0.18 -0.04 1.89 1.81 1qomA1 ILE 427 HG12 -0.16 -0.19 -0.05 -0.04 1.49 1.05 1qomA1 ILE 427 HG13 -0.20 0.07 -0.11 -0.04 1.21 0.93 1qomA1 ILE 427 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.64 1qomA1 ILE 427 HD13 -1.03 -0.02 -0.14 -0.04 0.88 -0.36 1qomA1 MET 428 H 0.06 0.36 0.25 -0.55 8.47 8.60 1qomA1 MET 428 HA 0.02 0.16 0.84 -0.75 4.52 4.78 1qomA1 MET 428 HB2 0.16 0.12 -0.08 -0.04 2.15 2.30 1qomA1 MET 428 HB3 0.23 0.00 0.09 -0.04 2.03 2.31 1qomA1 MET 428 HG2 0.11 0.09 -0.08 -0.04 2.63 2.70 1qomA1 MET 428 HG3 0.08 -0.05 0.10 -0.04 2.56 2.65 1qomA1 MET 428 HE3 0.13 0.02 -0.03 -0.04 2.10 2.17 1qomA1 ASP 429 H 0.04 0.21 0.18 -0.55 8.40 8.28 1qomA1 ASP 429 HA 0.08 0.04 0.73 -0.75 4.63 4.73 1qomA1 ASP 429 HB2 0.15 -0.01 0.15 -0.04 2.71 2.96 1qomA1 ASP 429 HB3 0.05 0.15 0.14 -0.04 2.70 3.00 1qomA1 HIS 430 H 0.53 0.13 0.19 -0.55 8.41 8.71 1qomA1 HIS 430 HA -0.08 0.14 0.36 -0.75 4.63 4.30 1qomA1 HIS 430 HB2 -0.21 0.15 0.10 -0.04 3.26 3.27 1qomA1 HIS 430 HB3 -0.15 -0.05 0.14 -0.04 3.20 3.10 1qomA1 HIS 430 HD2 -0.31 0.25 -0.02 -0.04 6.97 6.85 1qomA1 HIS 430 HE1 -0.01 0.04 0.00 -0.04 7.75 7.74 1qomA1 HIS 431 H -0.38 0.04 -0.19 -0.55 8.41 7.33 1qomA1 HIS 431 HA -0.14 0.17 0.53 -0.75 4.63 4.43 1qomA1 HIS 431 HB2 -0.14 -0.07 0.13 -0.04 3.26 3.14 1qomA1 HIS 431 HB3 -0.11 0.11 0.06 -0.04 3.20 3.22 1qomA1 HIS 431 HD2 -0.35 -0.06 0.04 -0.04 6.97 6.55 1qomA1 HIS 431 HE1 -0.13 0.02 -0.04 -0.04 7.75 7.55 1qomA1 THR 432 H 0.06 0.06 -0.03 -0.55 8.28 7.81 1qomA1 THR 432 HA 0.05 0.08 0.35 -0.75 4.39 4.12 1qomA1 THR 432 HB 0.06 0.03 0.13 -0.04 4.32 4.49 1qomA1 THR 432 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 1qomA1 ALA 433 H 0.05 0.26 -0.47 -0.55 8.40 7.70 1qomA1 ALA 433 HA 0.11 0.07 0.37 -0.75 4.34 4.14 1qomA1 ALA 433 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 1qomA1 SER 434 H 0.02 0.50 -0.01 -0.55 8.46 8.42 1qomA1 SER 434 HA 0.09 0.09 0.56 -0.75 4.49 4.48 1qomA1 SER 434 HB2 0.02 0.10 0.32 -0.04 3.95 4.35 1qomA1 SER 434 HB3 0.05 -0.20 0.14 -0.04 3.93 3.88 1qomA1 GLU 435 H 0.07 0.57 -0.04 -0.55 8.60 8.65 1qomA1 GLU 435 HA 0.08 0.01 0.42 -0.75 4.29 4.04 1qomA1 GLU 435 HB2 0.06 0.09 0.12 -0.04 2.09 2.31 1qomA1 GLU 435 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 1qomA1 GLU 435 HG2 0.06 -0.04 0.07 -0.04 2.34 2.39 1qomA1 GLU 435 HG3 0.06 0.18 0.08 -0.04 2.34 2.62 1qomA1 SER 436 H 0.10 0.36 -0.34 -0.55 8.46 8.04 1qomA1 SER 436 HA 0.08 0.06 0.58 -0.75 4.49 4.46 1qomA1 SER 436 HB2 0.10 -0.04 0.09 -0.04 3.95 4.06 1qomA1 SER 436 HB3 0.09 0.02 0.11 -0.04 3.93 4.11 1qomA1 PHE 437 H 0.24 0.38 -0.13 -0.55 8.34 8.27 1qomA1 PHE 437 HA 0.10 0.05 0.53 -0.75 4.62 4.55 1qomA1 PHE 437 HB2 0.04 0.16 0.23 -0.04 3.15 3.53 1qomA1 PHE 437 HB3 0.04 0.04 0.24 -0.04 3.06 3.33 1qomA1 PHE 437 HD2 0.04 -0.02 -0.03 -0.04 7.28 7.23 1qomA1 PHE 437 HE2 0.08 0.05 -0.06 -0.04 7.38 7.42 1qomA1 PHE 437 HZ 0.06 0.08 -0.09 -0.04 7.32 7.33 1qomA1 MET 438 H 0.14 0.54 -0.03 -0.55 8.47 8.57 1qomA1 MET 438 HA -0.10 0.04 0.38 -0.75 4.52 4.09 1qomA1 MET 438 HB2 0.05 0.10 0.10 -0.04 2.15 2.36 1qomA1 MET 438 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.97 1qomA1 MET 438 HG2 0.16 0.13 0.05 -0.04 2.63 2.92 1qomA1 MET 438 HG3 0.09 -0.07 -0.07 -0.04 2.56 2.47 1qomA1 MET 438 HE3 0.16 0.00 -0.10 -0.04 2.10 2.12 1qomA1 LYS 439 H 0.02 0.32 -0.37 -0.55 8.42 7.83 1qomA1 LYS 439 HA -0.02 0.00 0.39 -0.75 4.32 3.94 1qomA1 LYS 439 HB2 0.03 0.03 0.15 -0.04 1.87 2.03 1qomA1 LYS 439 HB3 0.04 0.19 0.18 -0.04 1.79 2.16 1qomA1 LYS 439 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1qomA1 LYS 439 HG3 0.03 0.00 -0.17 -0.04 1.46 1.28 1qomA1 LYS 439 HD2 0.00 -0.03 0.08 -0.04 1.69 1.70 1qomA1 LYS 439 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1qomA1 LYS 439 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1qomA1 LYS 439 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1qomA1 HIS 440 H 0.02 0.40 -0.25 -0.55 8.41 8.04 1qomA1 HIS 440 HA -0.04 -0.01 0.38 -0.75 4.63 4.20 1qomA1 HIS 440 HB2 -0.03 -0.04 0.12 -0.04 3.26 3.27 1qomA1 HIS 440 HB3 -0.31 0.18 0.24 -0.04 3.20 3.27 1qomA1 HIS 440 HD2 -0.21 0.03 -0.13 -0.04 6.97 6.61 1qomA1 HIS 440 HE1 -0.31 -0.00 -0.01 -0.04 7.75 7.38 1qomA1 MET 441 H -0.43 0.69 -0.08 -0.55 8.47 8.11 1qomA1 MET 441 HA -0.37 0.04 0.37 -0.75 4.52 3.81 1qomA1 MET 441 HB2 -0.54 0.08 0.11 -0.04 2.15 1.76 1qomA1 MET 441 HB3 -0.23 0.05 0.07 -0.04 2.03 1.87 1qomA1 MET 441 HG2 -0.18 -0.05 -0.05 -0.04 2.63 2.30 1qomA1 MET 441 HG3 -0.09 0.03 0.01 -0.04 2.56 2.47 1qomA1 MET 441 HE3 0.01 0.03 -0.01 -0.04 2.10 2.10 1qomA1 GLN 442 H -0.14 0.50 -0.22 -0.55 8.47 8.06 1qomA1 GLN 442 HA -0.06 -0.02 0.38 -0.75 4.36 3.91 1qomA1 GLN 442 HB2 -0.05 0.19 0.16 -0.04 2.15 2.41 1qomA1 GLN 442 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.89 1qomA1 GLN 442 HG2 -0.07 -0.06 0.02 -0.04 2.40 2.25 1qomA1 GLN 442 HG3 -0.09 0.09 0.07 -0.04 2.39 2.41 1qomA1 GLN 442 HE21 -0.01 -0.08 -0.13 -0.04 6.97 6.71 1qomA1 GLN 442 HE22 -0.04 0.02 -0.11 -0.04 7.69 7.51 1qomA1 ASN 443 H -0.09 0.51 -0.11 -0.55 8.53 8.30 1qomA1 ASN 443 HA -0.01 -0.01 0.50 -0.75 4.76 4.49 1qomA1 ASN 443 HB2 -0.02 0.15 0.20 -0.04 2.88 3.17 1qomA1 ASN 443 HB3 0.05 -0.05 0.06 -0.04 2.79 2.80 1qomA1 ASN 443 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.95 1qomA1 ASN 443 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1qomA1 GLU 444 H -0.27 0.76 -0.06 -0.55 8.60 8.50 1qomA1 GLU 444 HA -0.22 -0.02 0.44 -0.75 4.29 3.74 1qomA1 GLU 444 HB2 -0.74 0.06 0.10 -0.04 2.09 1.46 1qomA1 GLU 444 HB3 -0.25 0.03 0.11 -0.04 1.99 1.84 1qomA1 GLU 444 HG2 -0.26 -0.07 0.12 -0.04 2.34 2.09 1qomA1 GLU 444 HG3 -0.26 0.23 0.11 -0.04 2.34 2.38 1qomA1 TYR 445 H 0.11 0.77 -0.03 -0.55 8.29 8.58 1qomA1 TYR 445 HA -0.08 -0.18 0.46 -0.75 4.56 4.01 1qomA1 TYR 445 HB2 -0.09 0.11 0.11 -0.04 3.06 3.16 1qomA1 TYR 445 HB3 -0.05 -0.02 -0.10 -0.04 2.98 2.76 1qomA1 TYR 445 HD2 -0.08 0.13 -0.09 -0.04 7.15 7.07 1qomA1 TYR 445 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 1qomA1 ARG 446 H 0.04 0.56 -0.11 -0.55 8.46 8.41 1qomA1 ARG 446 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1qomA1 ARG 446 HB2 0.01 -0.01 0.16 -0.04 1.90 2.02 1qomA1 ARG 446 HB3 -0.00 0.07 0.15 -0.04 1.80 1.98 1qomA1 ARG 446 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.59 1qomA1 ARG 446 HG3 0.01 -0.05 0.08 -0.04 1.67 1.67 1qomA1 ARG 446 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1qomA1 ARG 446 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 1qomA1 ALA 447 H -0.04 0.44 -0.31 -0.55 8.40 7.94 1qomA1 ALA 447 HA -0.03 0.00 0.47 -0.75 4.34 4.02 1qomA1 ALA 447 HB3 -0.06 -0.03 0.15 -0.04 1.41 1.43 1qomA1 ARG 448 H -0.13 0.48 0.20 -0.55 8.46 8.45 1qomA1 ARG 448 HA -0.08 0.22 0.99 -0.75 4.34 4.71 1qomA1 ARG 448 HB2 -0.11 -0.05 0.15 -0.04 1.90 1.85 1qomA1 ARG 448 HB3 -0.12 -0.04 0.03 -0.04 1.80 1.63 1qomA1 ARG 448 HG2 -0.20 0.04 0.18 -0.04 1.67 1.65 1qomA1 ARG 448 HG3 -0.18 0.07 -0.02 -0.04 1.67 1.50 1qomA1 ARG 448 HD2 -0.15 -0.04 -0.01 -0.04 3.22 2.98 1qomA1 ARG 448 HD3 -0.23 -0.05 0.01 -0.04 3.22 2.90 1qomA1 GLY 449 H -0.12 0.36 -0.16 -0.55 8.43 7.96 1qomA1 GLY 449 HA2 -0.12 0.14 0.36 -0.51 4.01 3.88 1qomA1 GLY 449 HA3 -0.11 0.01 0.54 -0.51 4.01 3.94 1qomA1 GLY 450 H -0.47 0.31 -0.05 -0.55 8.43 7.67 1qomA1 GLY 450 HA2 -1.51 -0.04 0.28 -0.51 4.01 2.23 1qomA1 GLY 450 HA3 -0.34 0.10 0.36 -0.51 4.01 3.63 1qomA1 CYS 451 H -0.13 0.13 -0.02 -0.55 8.50 7.92 1qomA1 CYS 451 HA -0.12 0.21 0.48 -0.75 4.58 4.39 1qomA1 CYS 451 HB2 -0.11 0.07 -0.11 -0.04 2.97 2.78 1qomA1 CYS 451 HB3 0.22 -0.11 0.02 -0.04 2.97 3.07 1qomA1 PRO 452 HA -0.67 0.14 0.59 -0.51 4.44 3.99 1qomA1 PRO 452 HB2 -0.26 -0.02 0.10 -0.04 2.28 2.06 1qomA1 PRO 452 HB3 -0.90 0.06 0.20 -0.04 2.02 1.34 1qomA1 PRO 452 HG2 -0.11 0.09 0.04 -0.04 2.03 2.01 1qomA1 PRO 452 HG3 -0.13 0.06 0.12 -0.04 2.03 2.04 1qomA1 PRO 452 HD2 -0.12 0.18 0.15 -0.04 3.68 3.85 1qomA1 PRO 452 HD3 -0.16 0.07 0.06 -0.04 3.65 3.57 1qomA1 ALA 453 H -0.05 0.51 0.34 -0.55 8.40 8.65 1qomA1 ALA 453 HA 0.07 0.33 1.02 -0.75 4.34 5.01 1qomA1 ALA 453 HB3 0.23 -0.02 -0.06 -0.04 1.41 1.52 1qomA1 ASP 454 H 0.05 0.87 0.15 -0.55 8.40 8.92 1qomA1 ASP 454 HA 0.13 0.07 0.77 -0.75 4.63 4.85 1qomA1 ASP 454 HB2 -0.01 0.02 -0.12 -0.04 2.71 2.57 1qomA1 ASP 454 HB3 0.06 0.06 0.02 -0.04 2.70 2.80 1qomA1 TRP 455 H 0.32 0.28 -0.03 -0.55 7.97 8.00 1qomA1 TRP 455 HA 0.02 0.10 0.25 -0.75 4.62 4.24 1qomA1 TRP 455 HB2 0.01 0.05 0.11 -0.04 3.23 3.36 1qomA1 TRP 455 HB3 0.01 -0.10 0.09 -0.04 3.23 3.19 1qomA1 TRP 455 HD1 -0.03 0.22 0.09 -0.04 7.22 7.46 1qomA1 TRP 455 HE1 -0.24 0.21 0.13 -0.04 10.20 10.26 1qomA1 TRP 455 HE3 -0.02 -0.04 -0.36 -0.04 7.59 7.13 1qomA1 TRP 455 HZ2 -1.37 0.04 0.02 -0.04 7.44 6.09 1qomA1 TRP 455 HZ3 -0.04 -0.02 -0.08 -0.04 7.13 6.94 1qomA1 TRP 455 HH2 -0.18 -0.07 -0.05 -0.04 7.19 6.85 1qomA1 ILE 456 H 0.44 0.05 -0.24 -0.55 8.25 7.95 1qomA1 ILE 456 HA 0.36 0.03 0.25 -0.75 4.18 4.06 1qomA1 ILE 456 HB 0.42 0.03 -0.01 -0.04 1.89 2.30 1qomA1 ILE 456 HG12 0.42 -0.01 -0.02 -0.04 1.49 1.84 1qomA1 ILE 456 HG13 0.30 -0.07 -0.03 -0.04 1.21 1.38 1qomA1 ILE 456 HG23 0.17 0.02 -0.10 -0.04 0.93 0.98 1qomA1 ILE 456 HD13 0.19 0.05 -0.16 -0.04 0.88 0.92 1qomA1 TRP 457 H 0.39 0.26 -0.33 -0.55 7.97 7.75 1qomA1 TRP 457 HA -0.08 0.10 0.68 -0.75 4.62 4.57 1qomA1 TRP 457 HB2 -0.04 0.03 0.15 -0.04 3.23 3.33 1qomA1 TRP 457 HB3 -0.07 0.10 0.05 -0.04 3.23 3.27 1qomA1 TRP 457 HD1 0.02 -0.13 -0.17 -0.04 7.22 6.91 1qomA1 TRP 457 HE1 -0.00 0.04 -0.07 -0.04 10.20 10.12 1qomA1 TRP 457 HE3 -0.05 0.12 0.02 -0.04 7.59 7.64 1qomA1 TRP 457 HZ2 -0.07 -0.03 -0.01 -0.04 7.44 7.29 1qomA1 TRP 457 HZ3 -0.03 -0.04 -0.03 -0.04 7.13 6.99 1qomA1 TRP 457 HH2 -0.01 -0.04 -0.02 -0.04 7.19 7.07 1qomA1 LEU 458 H 0.01 0.47 0.01 -0.55 8.37 8.32 1qomA1 LEU 458 HA -0.19 -0.00 0.24 -0.75 4.35 3.65 1qomA1 LEU 458 HB2 -0.22 -0.01 -0.09 -0.04 1.64 1.28 1qomA1 LEU 458 HB3 -0.41 -0.08 -0.06 -0.04 1.64 1.04 1qomA1 LEU 458 HG -0.08 0.05 -0.05 -0.04 1.64 1.52 1qomA1 LEU 458 HD13 -0.08 0.00 -0.16 -0.04 0.93 0.65 1qomA1 LEU 458 HD23 -0.58 0.02 -0.34 -0.04 0.89 -0.05 1qomA1 VAL 459 H -0.46 0.48 -0.32 -0.55 8.24 7.39 1qomA1 VAL 459 HA -0.33 0.01 0.55 -0.75 4.13 3.61 1qomA1 VAL 459 HB -0.85 0.05 -0.01 -0.04 2.12 1.27 1qomA1 VAL 459 HG13 -0.21 0.01 -0.12 -0.04 0.97 0.61 1qomA1 VAL 459 HG23 -1.58 -0.01 -0.18 -0.04 0.95 -0.87 1qomA1 PRO 460 HA -0.17 0.11 0.40 -0.51 4.44 4.27 1qomA1 PRO 460 HB2 -0.04 0.20 0.03 -0.04 2.28 2.43 1qomA1 PRO 460 HB3 -0.12 -0.14 0.12 -0.04 2.02 1.84 1qomA1 PRO 460 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.98 1qomA1 PRO 460 HG3 -0.08 0.05 0.11 -0.04 2.03 2.07 1qomA1 PRO 460 HD2 -0.13 0.06 0.17 -0.04 3.68 3.74 1qomA1 PRO 460 HD3 -0.17 0.30 0.34 -0.04 3.65 4.08 1qomA1 PRO 461 HA -0.13 0.16 0.43 -0.51 4.44 4.39 1qomA1 PRO 461 HB2 -0.14 -0.03 0.02 -0.04 2.28 2.09 1qomA1 PRO 461 HB3 -0.18 0.09 0.09 -0.04 2.02 1.98 1qomA1 PRO 461 HG2 -0.21 -0.07 -0.02 -0.04 2.03 1.69 1qomA1 PRO 461 HG3 -0.19 0.03 -0.02 -0.04 2.03 1.80 1qomA1 PRO 461 HD2 -0.20 -0.02 0.19 -0.04 3.68 3.61 1qomA1 PRO 461 HD3 -0.21 0.28 0.13 -0.04 3.65 3.81 1qomA1 VAL 462 H -0.14 0.19 -0.61 -0.55 8.24 7.13 1qomA1 VAL 462 HA -0.06 0.13 0.56 -0.75 4.13 4.00 1qomA1 VAL 462 HB -0.05 -0.03 -0.01 -0.04 2.12 1.99 1qomA1 VAL 462 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.63 1qomA1 VAL 462 HG23 -0.23 -0.01 -0.17 -0.04 0.95 0.50 1qomA1 SER 463 H -0.02 0.15 0.08 -0.55 8.46 8.12 1qomA1 SER 463 HA -0.01 0.02 0.27 -0.75 4.49 4.02 1qomA1 SER 463 HB2 0.11 0.17 -0.06 -0.04 3.95 4.13 1qomA1 SER 463 HB3 0.11 -0.00 0.14 -0.04 3.93 4.14 1qomA1 GLY 464 H -0.06 0.06 -0.25 -0.55 8.43 7.64 1qomA1 GLY 464 HA2 -0.06 0.19 0.22 -0.51 4.01 3.86 1qomA1 GLY 464 HA3 -0.04 0.06 0.25 -0.51 4.01 3.78 1qomA1 SER 465 H -0.52 0.08 -0.05 -0.55 8.46 7.42 1qomA1 SER 465 HA -0.88 0.19 0.43 -0.75 4.49 3.47 1qomA1 SER 465 HB2 -0.25 0.06 0.08 -0.04 3.95 3.80 1qomA1 SER 465 HB3 -1.67 0.02 0.04 -0.04 3.93 2.28 1qomA1 ILE 466 H -0.10 0.16 -0.72 -0.55 8.25 7.04 1qomA1 ILE 466 HA 0.04 0.11 0.56 -0.75 4.18 4.13 1qomA1 ILE 466 HB 0.10 0.13 0.02 -0.04 1.89 2.10 1qomA1 ILE 466 HG12 -0.03 -0.15 -0.13 -0.04 1.49 1.14 1qomA1 ILE 466 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 1qomA1 ILE 466 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1qomA1 ILE 466 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.73 1qomA1 THR 467 H -0.05 0.34 -0.24 -0.55 8.28 7.78 1qomA1 THR 467 HA 0.06 0.11 0.77 -0.75 4.39 4.58 1qomA1 THR 467 HB -0.06 0.39 0.27 -0.04 4.32 4.88 1qomA1 THR 467 HG23 -0.03 -0.07 -0.04 -0.04 1.22 1.04 1qomA1 PRO 468 HA 0.22 0.12 0.42 -0.51 4.44 4.69 1qomA1 PRO 468 HB2 0.10 0.03 -0.03 -0.04 2.28 2.34 1qomA1 PRO 468 HB3 0.11 0.07 0.03 -0.04 2.02 2.18 1qomA1 PRO 468 HG2 0.08 0.02 0.02 -0.04 2.03 2.10 1qomA1 PRO 468 HG3 0.09 0.08 0.04 -0.04 2.03 2.20 1qomA1 PRO 468 HD2 0.06 0.03 0.20 -0.04 3.68 3.93 1qomA1 PRO 468 HD3 0.08 0.21 0.28 -0.04 3.65 4.19 1qomA1 VAL 469 H 0.07 0.12 -0.13 -0.55 8.24 7.75 1qomA1 VAL 469 HA 0.14 0.12 0.33 -0.75 4.13 3.96 1qomA1 VAL 469 HB 0.01 0.05 -0.01 -0.04 2.12 2.12 1qomA1 VAL 469 HG13 0.21 -0.01 0.03 -0.04 0.97 1.15 1qomA1 VAL 469 HG23 -0.15 0.04 -0.18 -0.04 0.95 0.61 1qomA1 PHE 470 H 0.08 0.26 -0.59 -0.55 8.34 7.53 1qomA1 PHE 470 HA 0.00 0.08 0.42 -0.75 4.62 4.36 1qomA1 PHE 470 HB2 -0.19 0.08 -0.15 -0.04 3.15 2.85 1qomA1 PHE 470 HB3 -0.45 0.18 0.01 -0.04 3.06 2.75 1qomA1 PHE 470 HD2 -0.24 0.05 -0.31 -0.04 7.28 6.74 1qomA1 PHE 470 HE2 0.21 -0.00 -0.07 -0.04 7.38 7.48 1qomA1 PHE 470 HZ 0.14 -0.01 -0.04 -0.04 7.32 7.37 1qomA1 HIS 471 H 0.10 0.32 -0.19 -0.55 8.41 8.09 1qomA1 HIS 471 HA 0.24 0.09 0.59 -0.75 4.63 4.79 1qomA1 HIS 471 HB2 0.16 0.08 0.09 -0.04 3.26 3.55 1qomA1 HIS 471 HB3 0.15 -0.05 0.16 -0.04 3.20 3.42 1qomA1 HIS 471 HD2 0.13 -0.00 0.00 -0.04 6.97 7.05 1qomA1 HIS 471 HE1 0.01 -0.09 0.01 -0.04 7.75 7.64 1qomA1 GLN 472 H 0.29 0.30 -0.89 -0.55 8.47 7.63 1qomA1 GLN 472 HA 0.13 0.12 0.95 -0.75 4.36 4.80 1qomA1 GLN 472 HB2 0.14 0.01 -0.12 -0.04 2.15 2.13 1qomA1 GLN 472 HB3 0.20 0.09 0.04 -0.04 2.02 2.31 1qomA1 GLN 472 HG2 0.11 -0.07 -0.11 -0.04 2.40 2.29 1qomA1 GLN 472 HG3 0.14 0.08 -0.47 -0.04 2.39 2.09 1qomA1 GLN 472 HE21 -0.05 -0.10 0.05 -0.04 6.97 6.84 1qomA1 GLN 472 HE22 0.03 0.57 0.06 -0.04 7.69 8.31 1qomA1 GLU 473 H 0.06 0.13 0.08 -0.55 8.60 8.32 1qomA1 GLU 473 HA 0.02 0.04 0.56 -0.75 4.29 4.15 1qomA1 GLU 473 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 1qomA1 GLU 473 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1qomA1 GLU 473 HG2 -0.06 0.00 -0.02 -0.04 2.34 2.23 1qomA1 GLU 473 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 1qomA1 MET 474 H 0.08 0.13 0.24 -0.55 8.47 8.37 1qomA1 MET 474 HA 0.14 0.23 0.92 -0.75 4.52 5.06 1qomA1 MET 474 HB2 0.23 -0.14 0.00 -0.04 2.15 2.20 1qomA1 MET 474 HB3 0.18 0.09 0.06 -0.04 2.03 2.31 1qomA1 MET 474 HG2 0.23 0.05 -0.12 -0.04 2.63 2.76 1qomA1 MET 474 HG3 0.23 0.06 -0.72 -0.04 2.56 2.09 1qomA1 MET 474 HE3 0.22 0.05 -0.08 -0.04 2.10 2.25 1qomA1 LEU 475 H 0.17 0.31 0.21 -0.55 8.37 8.51 1qomA1 LEU 475 HA 0.14 0.09 0.93 -0.75 4.35 4.75 1qomA1 LEU 475 HB2 0.28 0.01 0.07 -0.04 1.64 1.97 1qomA1 LEU 475 HB3 0.51 0.03 -0.04 -0.04 1.64 2.09 1qomA1 LEU 475 HG 0.12 -0.01 0.02 -0.04 1.64 1.72 1qomA1 LEU 475 HD13 0.08 0.04 -0.14 -0.04 0.93 0.86 1qomA1 LEU 475 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 1qomA1 ASN 476 H 0.12 0.12 0.15 -0.55 8.53 8.37 1qomA1 ASN 476 HA -0.06 0.08 0.74 -0.75 4.76 4.77 1qomA1 ASN 476 HB2 0.08 0.03 0.09 -0.04 2.88 3.04 1qomA1 ASN 476 HB3 0.07 -0.07 0.16 -0.04 2.79 2.91 1qomA1 ASN 476 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 1qomA1 ASN 476 HD22 0.06 -0.08 0.01 -0.04 7.74 7.70 1qomA1 TYR 477 H -0.34 0.29 0.14 -0.55 8.29 7.83 1qomA1 TYR 477 HA -0.03 0.04 0.48 -0.75 4.56 4.30 1qomA1 TYR 477 HB2 -0.04 0.06 -0.05 -0.04 3.06 2.98 1qomA1 TYR 477 HB3 -0.01 0.06 -0.09 -0.04 2.98 2.89 1qomA1 TYR 477 HD2 -0.01 -0.03 -0.48 -0.04 7.15 6.58 1qomA1 TYR 477 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 1qomA1 VAL 478 H -0.02 0.11 0.10 -0.55 8.24 7.88 1qomA1 VAL 478 HA -0.44 0.15 0.72 -0.75 4.13 3.81 1qomA1 VAL 478 HB -0.22 -0.07 0.17 -0.04 2.12 1.96 1qomA1 VAL 478 HG13 -0.92 0.03 -0.11 -0.04 0.97 -0.07 1qomA1 VAL 478 HG23 -0.43 0.01 -0.02 -0.04 0.95 0.47 1qomA1 LEU 479 H -0.04 0.23 0.16 -0.55 8.37 8.17 1qomA1 LEU 479 HA 0.02 0.13 0.75 -0.75 4.35 4.49 1qomA1 LEU 479 HB2 0.09 0.13 0.08 -0.04 1.64 1.90 1qomA1 LEU 479 HB3 0.06 -0.11 0.18 -0.04 1.64 1.72 1qomA1 LEU 479 HG 0.21 0.04 -0.14 -0.04 1.64 1.71 1qomA1 LEU 479 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1qomA1 LEU 479 HD23 0.15 0.00 -0.14 -0.04 0.89 0.86 1qomA1 SER 480 H 0.06 0.28 0.11 -0.55 8.46 8.37 1qomA1 SER 480 HA 0.11 0.04 0.23 -0.75 4.49 4.11 1qomA1 SER 480 HB2 0.03 0.12 -0.28 -0.04 3.95 3.78 1qomA1 SER 480 HB3 0.06 -0.04 -0.05 -0.04 3.93 3.86 1qomA1 PRO 481 HA 0.05 0.05 0.37 -0.51 4.44 4.40 1qomA1 PRO 481 HB2 -0.13 0.06 0.00 -0.04 2.28 2.17 1qomA1 PRO 481 HB3 -0.05 -0.12 0.24 -0.04 2.02 2.04 1qomA1 PRO 481 HG2 -0.09 0.02 -0.11 -0.04 2.03 1.80 1qomA1 PRO 481 HG3 0.03 -0.00 0.14 -0.04 2.03 2.15 1qomA1 PRO 481 HD2 0.06 0.19 0.51 -0.04 3.68 4.39 1qomA1 PRO 481 HD3 0.27 -0.04 0.11 -0.04 3.65 3.95 1qomA1 PHE 482 H 0.05 0.49 0.29 -0.55 8.34 8.61 1qomA1 PHE 482 HA -0.26 0.21 0.66 -0.75 4.62 4.48 1qomA1 PHE 482 HB2 -0.09 0.19 -0.54 -0.04 3.15 2.67 1qomA1 PHE 482 HB3 0.03 -0.09 -0.07 -0.04 3.06 2.88 1qomA1 PHE 482 HD2 -0.85 -0.03 -0.22 -0.04 7.28 6.15 1qomA1 PHE 482 HE2 -0.35 0.07 0.07 -0.04 7.38 7.13 1qomA1 PHE 482 HZ -0.21 -0.11 0.02 -0.04 7.32 6.98 1qomA1 TYR 483 H -0.90 0.25 0.05 -0.55 8.29 7.14 1qomA1 TYR 483 HA -0.02 0.27 0.93 -0.75 4.56 4.98 1qomA1 TYR 483 HB2 -0.47 -0.05 0.13 -0.04 3.06 2.63 1qomA1 TYR 483 HB3 -0.19 0.03 -0.05 -0.04 2.98 2.73 1qomA1 TYR 483 HD2 -0.22 0.08 -0.24 -0.04 7.15 6.73 1qomA1 TYR 483 HE2 -0.16 -0.01 -0.20 -0.04 6.85 6.45 1qomA1 TYR 484 H 0.44 0.38 0.19 -0.55 8.29 8.74 1qomA1 TYR 484 HA 0.28 0.15 0.73 -0.75 4.56 4.96 1qomA1 TYR 484 HB2 0.13 -0.05 -0.00 -0.04 3.06 3.10 1qomA1 TYR 484 HB3 0.16 0.02 -0.04 -0.04 2.98 3.08 1qomA1 TYR 484 HD2 0.16 0.03 -0.38 -0.04 7.15 6.91 1qomA1 TYR 484 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 1qomA1 TYR 485 H 0.46 0.81 0.44 -0.55 8.29 9.45 1qomA1 TYR 485 HA 0.05 0.09 0.60 -0.75 4.56 4.54 1qomA1 TYR 485 HB2 0.06 0.03 -0.10 -0.04 3.06 3.00 1qomA1 TYR 485 HB3 0.02 -0.01 0.04 -0.04 2.98 2.98 1qomA1 TYR 485 HD2 -0.01 0.09 0.05 -0.04 7.15 7.24 1qomA1 TYR 485 HE2 -0.15 -0.04 -0.01 -0.04 6.85 6.61 1qomA1 GLN 486 H 0.14 0.25 0.18 -0.55 8.47 8.49 1qomA1 GLN 486 HA 0.05 0.13 0.70 -0.75 4.36 4.49 1qomA1 GLN 486 HB2 -0.02 0.08 -0.07 -0.04 2.15 2.11 1qomA1 GLN 486 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.98 1qomA1 GLN 486 HG2 0.06 0.15 -0.16 -0.04 2.40 2.41 1qomA1 GLN 486 HG3 0.06 -0.06 -0.32 -0.04 2.39 2.04 1qomA1 GLN 486 HE21 0.06 0.51 -0.06 -0.04 6.97 7.44 1qomA1 GLN 486 HE22 0.05 -0.12 -0.66 -0.04 7.69 6.93 1qomA1 ILE 487 H -0.06 0.18 0.04 -0.55 8.25 7.86 1qomA1 ILE 487 HA -0.11 0.05 0.55 -0.75 4.18 3.92 1qomA1 ILE 487 HB -0.13 0.02 0.00 -0.04 1.89 1.74 1qomA1 ILE 487 HG12 -0.04 -0.06 -0.12 -0.04 1.49 1.23 1qomA1 ILE 487 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 1qomA1 ILE 487 HG23 -0.16 0.02 -0.11 -0.04 0.93 0.64 1qomA1 ILE 487 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 1qomA1 GLU 488 H -0.32 0.09 0.13 -0.55 8.60 7.95 1qomA1 GLU 488 HA -0.67 0.20 0.41 -0.75 4.29 3.48 1qomA1 GLU 488 HB2 -0.97 -0.06 0.17 -0.04 2.09 1.19 1qomA1 GLU 488 HB3 -2.64 -0.01 0.05 -0.04 1.99 -0.65 1qomA1 GLU 488 HG2 -0.33 0.10 0.05 -0.04 2.34 2.12 1qomA1 GLU 488 HG3 -0.25 -0.00 0.12 -0.04 2.34 2.16 1qomA1 PRO 489 HA -0.46 0.04 0.28 -0.51 4.44 3.79 1qomA1 PRO 489 HB2 -1.94 0.02 -0.11 -0.04 2.28 0.22 1qomA1 PRO 489 HB3 -0.59 0.08 0.01 -0.04 2.02 1.49 1qomA1 PRO 489 HG2 -0.84 -0.06 0.02 -0.04 2.03 1.11 1qomA1 PRO 489 HG3 -0.65 0.14 -0.05 -0.04 2.03 1.43 1qomA1 PRO 489 HD2 -0.63 0.03 0.22 -0.04 3.68 3.26 1qomA1 PRO 489 HD3 -0.39 0.29 0.19 -0.04 3.65 3.69 1qomA1 TRP 490 H -0.79 0.11 -0.36 -0.55 7.97 6.37 1qomA1 TRP 490 HA -0.26 0.14 0.46 -0.75 4.62 4.20 1qomA1 TRP 490 HB2 0.23 0.03 0.07 -0.04 3.23 3.53 1qomA1 TRP 490 HB3 0.08 0.01 0.03 -0.04 3.23 3.31 1qomA1 TRP 490 HD1 0.09 0.03 -0.18 -0.04 7.22 7.12 1qomA1 TRP 490 HE1 0.08 -0.03 -0.05 -0.04 10.20 10.17 1qomA1 TRP 490 HE3 -0.32 -0.01 -0.03 -0.04 7.59 7.19 1qomA1 TRP 490 HZ2 0.12 -0.04 -0.01 -0.04 7.44 7.46 1qomA1 TRP 490 HZ3 0.14 0.36 0.09 -0.04 7.13 7.68 1qomA1 TRP 490 HH2 0.09 -0.00 0.01 -0.04 7.19 7.25 1qomA1 LYS 491 H -0.48 0.51 -0.17 -0.55 8.42 7.73 1qomA1 LYS 491 HA 0.08 0.12 0.65 -0.75 4.32 4.41 1qomA1 LYS 491 HB2 -0.25 0.07 0.04 -0.04 1.87 1.70 1qomA1 LYS 491 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.66 1qomA1 LYS 491 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 1qomA1 LYS 491 HG3 -0.57 -0.04 0.00 -0.04 1.46 0.81 1qomA1 LYS 491 HD2 -0.24 -0.03 0.03 -0.04 1.69 1.42 1qomA1 LYS 491 HD3 -0.07 0.00 0.00 -0.04 1.68 1.57 1qomA1 LYS 491 HE2 -0.11 -0.02 0.02 -0.04 2.99 2.83 1qomA1 LYS 491 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1qomA1 THR 492 H -0.15 0.13 -0.18 -0.55 8.28 7.53 1qomA1 THR 492 HA -0.00 0.23 0.87 -0.75 4.39 4.74 1qomA1 THR 492 HB -0.04 -0.00 0.12 -0.04 4.32 4.36 1qomA1 THR 492 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.93 1qomA1 HIS 493 H 0.10 0.19 -0.19 -0.55 8.41 7.96 1qomA1 HIS 493 HA -0.02 0.09 0.74 -0.75 4.63 4.68 1qomA1 HIS 493 HB2 -0.03 0.04 0.02 -0.04 3.26 3.26 1qomA1 HIS 493 HB3 0.03 -0.03 0.04 -0.04 3.20 3.20 1qomA1 HIS 493 HD2 -1.25 -0.10 -0.29 -0.04 6.97 5.29 1qomA1 HIS 493 HE1 -0.09 0.49 -0.03 -0.04 7.75 8.08 1qomA1 ILE 494 H -0.45 0.17 0.14 -0.55 8.25 7.56 1qomA1 ILE 494 HA -0.04 0.07 0.60 -0.75 4.18 4.06 1qomA1 ILE 494 HB -0.19 -0.01 0.19 -0.04 1.89 1.84 1qomA1 ILE 494 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 1qomA1 ILE 494 HG13 -0.08 0.06 0.06 -0.04 1.21 1.21 1qomA1 ILE 494 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1qomA1 ILE 494 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.84 1qomA1 TRP 495 H 0.31 0.16 0.15 -0.55 7.97 8.04 1qomA1 TRP 495 HA 0.08 0.04 0.44 -0.75 4.62 4.44 1qomA1 TRP 495 HB2 0.06 -0.01 0.11 -0.04 3.23 3.35 1qomA1 TRP 495 HB3 0.08 0.02 -0.00 -0.04 3.23 3.28 1qomA1 TRP 495 HD1 0.17 0.11 0.06 -0.04 7.22 7.51 1qomA1 TRP 495 HE1 0.36 0.05 0.02 -0.04 10.20 10.58 1qomA1 TRP 495 HE3 0.09 -0.06 0.05 -0.04 7.59 7.63 1qomA1 TRP 495 HZ2 0.28 -0.02 -0.01 -0.04 7.44 7.65 1qomA1 TRP 495 HZ3 -0.01 0.01 0.02 -0.04 7.13 7.11 1qomA1 TRP 495 HH2 -0.07 0.03 -0.00 -0.04 7.19 7.11 1qomA1 GLN 496 H 0.31 0.06 0.09 -0.55 8.47 8.38 1qomA1 GLN 496 HA 0.13 0.21 0.61 -0.75 4.36 4.56 1qomA1 GLN 496 HB2 0.07 -0.02 0.06 -0.04 2.15 2.22 1qomA1 GLN 496 HB3 0.05 0.13 -0.15 -0.04 2.02 2.01 1qomA1 GLN 496 HG2 0.09 -0.05 0.10 -0.04 2.40 2.51 1qomA1 GLN 496 HG3 0.06 -0.04 0.06 -0.04 2.39 2.43 1qomA1 GLN 496 HE21 0.01 0.09 -0.08 -0.04 6.97 6.94 1qomA1 GLN 496 HE22 -0.03 0.10 -0.08 -0.04 7.69 7.63