============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. PHE 5 1.000 21.957 45.745 37.036 -99.200 -91.000 TYR 6 0.840 21.978 53.079 32.748 -99.200 -91.000 PHE 19 1.000 36.664 63.161 23.288 -99.200 -91.000 TYR 34 0.840 55.008 99.179 40.826 -99.200 -91.000 PHE 42 1.000 57.452 119.726 52.095 -99.200 -91.000 TYR 49 0.840 57.257 134.050 62.418 -99.200 -91.000 PHE 51 1.000 57.349 137.423 66.550 -99.200 -91.000 TYR 56 0.840 62.247 146.612 76.334 -99.200 -91.000 TYR 57 0.840 55.152 145.157 81.880 -99.200 -91.000 TRP 66 1.040 40.851 157.601 107.141 -99.200 -91.000 TRP6 66 1.020 39.978 156.766 109.166 -99.200 -91.000 PHE 67 1.000 48.289 156.004 106.821 -99.200 -91.000 HIS 69 0.900 44.571 155.258 118.552 -99.200 -91.000 TYR 71 0.840 40.936 150.845 111.197 -99.200 -91.000 PHE 74 1.000 46.450 148.829 101.031 -99.200 -91.000 PHE 78 1.000 45.021 153.872 88.116 -99.200 -91.000 PHE 86 1.000 63.341 154.887 69.750 -99.200 -91.000 TYR 105 0.840 51.278 155.951 81.958 -99.200 -91.000 PHE 115 1.000 57.457 162.602 89.604 -99.200 -91.000 HIS 116 0.900 59.336 152.963 93.737 -99.200 -91.000 HIS 120 0.900 63.782 165.854 94.072 -99.200 -91.000 TRP 139 1.040 66.609 140.898 83.792 -99.200 -91.000 TRP6 139 1.020 66.018 140.008 81.680 -99.200 -91.000 HIS 140 0.900 62.095 142.788 90.329 -99.200 -91.000 TYR 146 0.840 55.842 155.471 99.410 -99.200 -91.000 PHE 154 1.000 45.065 164.592 108.124 -99.200 -91.000 HIS 155 0.900 40.280 159.068 103.273 -99.200 -91.000 TYR 157 0.840 44.908 159.688 97.406 -99.200 -91.000 TYR 174 0.840 47.221 133.206 55.152 -99.200 -91.000 TYR 176 0.840 51.507 134.140 59.057 -99.200 -91.000 PHE 179 1.000 53.412 140.782 67.540 -99.200 -91.000 PHE 186 1.000 44.908 138.659 70.274 -99.200 -91.000 TYR 188 0.840 44.647 144.023 68.152 -99.200 -91.000 PHE 192 1.000 56.467 137.966 59.168 -99.200 -91.000 TYR 193 0.840 54.284 148.778 59.424 -99.200 -91.000 TYR 195 0.840 60.011 152.807 59.258 -99.200 -91.000 HIS 200 0.900 56.425 150.616 52.132 -99.200 -91.000 HIS 203 0.900 46.488 145.676 60.008 -99.200 -91.000 TYR 206 0.840 49.204 149.244 67.458 -99.200 -91.000 PHE 211 1.000 57.723 149.996 63.281 -99.200 -91.000 PHE 217 1.000 68.820 146.788 69.812 -99.200 -91.000 TYR 218 0.840 76.165 145.770 68.025 -99.200 -91.000 PHE 233 1.000 52.369 145.446 75.279 -99.200 -91.000 TRP 237 1.040 58.991 142.110 65.885 -99.200 -91.000 TRP6 237 1.020 57.618 143.973 66.382 -99.200 -91.000 TRP 239 1.040 61.182 143.463 59.357 -99.200 -91.000 TRP6 239 1.020 62.579 143.133 57.477 -99.200 -91.000 TRP 252 1.040 53.074 113.827 58.287 -99.200 -91.000 TRP6 252 1.020 51.822 112.393 56.893 -99.200 -91.000 TYR 263 0.840 45.253 101.342 34.906 -99.200 -91.000 PHE 267 1.000 52.779 110.596 37.335 -99.200 -91.000 PHE 269 1.000 54.025 110.398 43.266 -99.200 -91.000 PHE 278 1.000 50.880 110.081 50.509 -99.200 -91.000 TYR 285 0.840 49.556 123.129 43.516 -99.200 -91.000 PHE 308 1.000 71.924 110.723 44.742 -99.200 -91.000 TYR 312 0.840 67.912 105.616 46.971 -99.200 -91.000 HIS 316 0.900 69.450 102.989 43.156 -99.200 -91.000 TYR 324 0.840 58.709 120.530 44.359 -99.200 -91.000 TYR 325 0.840 54.086 114.962 40.216 -99.200 -91.000 PHE 331 1.000 48.120 114.078 53.332 -99.200 -91.000 TYR 335 0.840 59.102 110.250 42.846 -99.200 -91.000 PHE 355 1.000 43.480 109.673 51.948 -99.200 -91.000 PHE 360 1.000 51.494 99.768 51.229 -99.200 -91.000 TYR 362 0.840 41.103 96.710 47.215 -99.200 -91.000 HIS 364 0.900 51.895 94.295 49.377 -99.200 -91.000 HIS 368 0.900 49.994 87.039 46.920 -99.200 -91.000 TRP 380 1.040 41.187 74.338 35.317 -99.200 -91.000 TRP6 380 1.020 41.212 72.740 37.075 -99.200 -91.000 HIS 386 0.900 50.314 67.976 29.206 -99.200 -91.000 TRP 391 1.040 40.037 63.106 29.230 -99.200 -91.000 TRP6 391 1.020 38.212 61.872 30.117 -99.200 -91.000 TYR 449 0.840 28.980 31.914 28.037 -99.200 -91.000 PHE 456 1.000 17.884 42.234 29.630 -99.200 -91.000 TYR 458 0.840 14.669 45.540 26.870 -99.200 -91.000 HIS 489 0.900 36.476 32.261 36.954 -99.200 -91.000 TYR 492 0.840 36.151 39.690 44.761 -99.200 -91.000 PHE 493 1.000 32.915 38.971 36.643 -99.200 -91.000 PHE 495 1.000 23.910 41.738 39.710 -99.200 -91.000 TYR 499 0.840 32.857 45.316 43.570 -99.200 -91.000 TYR 501 0.840 34.574 35.244 45.054 -99.200 -91.000 PHE 502 1.000 29.365 34.381 38.774 -99.200 -91.000 TYR 505 0.840 35.729 29.806 34.453 -99.200 -91.000 TYR 507 0.840 25.330 34.222 42.877 -99.200 -91.000 HIS 509 0.900 30.145 35.798 48.434 -99.200 -91.000 PHE 522 1.000 38.424 60.323 43.315 -99.200 -91.000 HIS 533 0.900 37.367 90.473 62.686 -99.200 -91.000 PHE 535 1.000 37.582 94.514 60.545 -99.200 -91.000 TYR 541 0.840 44.765 109.159 74.504 -99.200 -91.000 HIS 544 0.900 32.743 112.969 74.649 -99.200 -91.000 TYR 554 0.840 37.906 132.371 78.115 -99.200 -91.000 HIS 564 0.900 31.672 135.782 93.525 -99.200 -91.000 PHE 568 1.000 29.274 132.631 96.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gumC1 THR 109 HA -0.01 -0.03 0.15 -0.75 4.39 3.74 2gumC1 THR 109 HB -0.04 -0.17 0.10 -0.04 4.32 4.17 2gumC1 THR 109 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 2gumC1 ASP 110 H -0.03 0.02 0.08 -0.55 8.40 7.93 2gumC1 ASP 110 HA 0.01 0.21 0.68 -0.75 4.63 4.77 2gumC1 ASP 110 HB2 0.03 0.01 0.02 -0.04 2.71 2.73 2gumC1 ASP 110 HB3 -0.00 -0.06 0.09 -0.04 2.70 2.69 2gumC1 ALA 111 H -0.09 0.02 0.01 -0.55 8.40 7.80 2gumC1 ALA 111 HA -0.14 -0.07 0.23 -0.75 4.34 3.61 2gumC1 ALA 111 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.33 2gumC1 ASN 112 H -0.26 0.19 -0.05 -0.55 8.53 7.86 2gumC1 ASN 112 HA -0.12 -0.03 0.48 -0.75 4.76 4.34 2gumC1 ASN 112 HB2 -0.10 0.31 -0.28 -0.04 2.88 2.77 2gumC1 ASN 112 HB3 -0.18 -0.04 -0.19 -0.04 2.79 2.34 2gumC1 ASN 112 HD21 -0.11 -0.07 -0.02 -0.04 7.03 6.79 2gumC1 ASN 112 HD22 -0.07 0.08 0.03 -0.04 7.74 7.74 2gumC1 PHE 113 H 0.02 0.44 0.23 -0.55 8.34 8.47 2gumC1 PHE 113 HA -0.15 0.28 0.87 -0.75 4.62 4.86 2gumC1 PHE 113 HB2 -0.23 0.08 -0.01 -0.04 3.15 2.95 2gumC1 PHE 113 HB3 -0.21 0.03 -0.05 -0.04 3.06 2.79 2gumC1 PHE 113 HD2 -0.15 0.06 -0.15 -0.04 7.28 6.99 2gumC1 PHE 113 HE2 -0.24 -0.01 -0.05 -0.04 7.38 7.03 2gumC1 PHE 113 HZ -1.47 -0.04 -0.07 -0.04 7.32 5.69 2gumC1 TYR 114 H 0.15 0.51 0.30 -0.55 8.29 8.70 2gumC1 TYR 114 HA 0.00 0.32 0.90 -0.75 4.56 5.03 2gumC1 TYR 114 HB2 -0.01 -0.02 -0.08 -0.04 3.06 2.91 2gumC1 TYR 114 HB3 0.01 -0.00 -0.27 -0.04 2.98 2.68 2gumC1 TYR 114 HD2 -0.02 0.06 -0.36 -0.04 7.15 6.78 2gumC1 TYR 114 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 2gumC1 VAL 115 H 0.10 0.71 0.22 -0.55 8.24 8.72 2gumC1 VAL 115 HA -0.00 0.24 0.86 -0.75 4.13 4.48 2gumC1 VAL 115 HB 0.17 0.00 0.16 -0.04 2.12 2.41 2gumC1 VAL 115 HG13 0.20 0.00 -0.11 -0.04 0.97 1.02 2gumC1 VAL 115 HG23 -0.33 0.01 -0.15 -0.04 0.95 0.44 2gumC1 CYS 116 H 0.06 0.20 0.02 -0.55 8.50 8.23 2gumC1 CYS 116 HA 0.08 0.26 1.05 -0.75 4.58 5.21 2gumC1 CYS 116 HB2 0.04 -0.06 0.08 -0.04 2.97 2.99 2gumC1 CYS 116 HB3 0.04 0.06 -0.11 -0.04 2.97 2.91 2gumC1 PRO 117 HA 0.06 0.02 0.38 -0.51 4.44 4.39 2gumC1 PRO 117 HB2 0.04 0.05 -0.07 -0.04 2.28 2.25 2gumC1 PRO 117 HB3 0.05 -0.00 0.06 -0.04 2.02 2.08 2gumC1 PRO 117 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 2gumC1 PRO 117 HG3 0.09 -0.02 -0.01 -0.04 2.03 2.05 2gumC1 PRO 117 HD2 0.06 0.26 0.12 -0.04 3.68 4.08 2gumC1 PRO 117 HD3 0.10 0.24 0.04 -0.04 3.65 3.98 2gumC1 PRO 118 HA 0.03 0.09 0.38 -0.51 4.44 4.43 2gumC1 PRO 118 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 2gumC1 PRO 118 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2gumC1 PRO 118 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 2gumC1 PRO 118 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 2gumC1 PRO 118 HD2 0.04 0.07 0.16 -0.04 3.68 3.90 2gumC1 PRO 118 HD3 0.05 0.07 0.20 -0.04 3.65 3.93 2gumC1 PRO 119 HA 0.02 0.06 0.38 -0.51 4.44 4.38 2gumC1 PRO 119 HB2 0.01 -0.04 -0.27 -0.04 2.28 1.94 2gumC1 PRO 119 HB3 0.01 0.02 -0.45 -0.04 2.02 1.56 2gumC1 PRO 119 HG2 0.01 -0.06 -0.46 -0.04 2.03 1.49 2gumC1 PRO 119 HG3 0.02 0.07 -0.33 -0.04 2.03 1.75 2gumC1 PRO 119 HD2 0.02 0.04 0.02 -0.04 3.68 3.72 2gumC1 PRO 119 HD3 0.02 0.14 0.06 -0.04 3.65 3.84 2gumC1 THR 120 H 0.01 0.20 0.14 -0.55 8.28 8.08 2gumC1 THR 120 HA 0.01 0.19 0.79 -0.75 4.39 4.63 2gumC1 THR 120 HB 0.01 -0.06 0.09 -0.04 4.32 4.31 2gumC1 THR 120 HG23 0.01 0.06 -0.11 -0.04 1.22 1.14 2gumC1 GLY 121 H 0.00 0.17 0.08 -0.55 8.43 8.13 2gumC1 GLY 121 HA2 -0.00 0.09 0.22 -0.51 4.01 3.81 2gumC1 GLY 121 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 2gumC1 ALA 122 H 0.00 -0.12 -0.93 -0.55 8.40 6.80 2gumC1 ALA 122 HA 0.00 -0.04 0.30 -0.75 4.34 3.84 2gumC1 ALA 122 HB3 0.01 0.00 0.07 -0.04 1.41 1.44 2gumC1 THR 123 H 0.00 0.34 -0.18 -0.55 8.28 7.90 2gumC1 THR 123 HA 0.00 0.14 1.05 -0.75 4.39 4.83 2gumC1 THR 123 HB 0.01 0.14 0.13 -0.04 4.32 4.56 2gumC1 THR 123 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2gumC1 VAL 124 H -0.00 0.23 0.24 -0.55 8.24 8.15 2gumC1 VAL 124 HA -0.01 0.33 1.05 -0.75 4.13 4.75 2gumC1 VAL 124 HB -0.01 -0.03 0.05 -0.04 2.12 2.10 2gumC1 VAL 124 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 2gumC1 VAL 124 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.73 2gumC1 VAL 125 H -0.02 0.59 0.37 -0.55 8.24 8.63 2gumC1 VAL 125 HA 0.00 0.17 0.91 -0.75 4.13 4.46 2gumC1 VAL 125 HB 0.03 0.03 0.06 -0.04 2.12 2.21 2gumC1 VAL 125 HG13 0.01 0.02 -0.30 -0.04 0.97 0.67 2gumC1 VAL 125 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 2gumC1 GLN 126 H 0.02 0.29 0.20 -0.55 8.47 8.44 2gumC1 GLN 126 HA -0.13 0.13 0.87 -0.75 4.36 4.48 2gumC1 GLN 126 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 2gumC1 GLN 126 HB3 -0.02 -0.04 -0.16 -0.04 2.02 1.76 2gumC1 GLN 126 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.29 2gumC1 GLN 126 HG3 0.03 0.17 -0.32 -0.04 2.39 2.23 2gumC1 GLN 126 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2gumC1 GLN 126 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 2gumC1 PHE 127 H -0.03 0.14 0.12 -0.55 8.34 8.01 2gumC1 PHE 127 HA -0.04 0.12 0.68 -0.75 4.62 4.62 2gumC1 PHE 127 HB2 0.00 -0.02 0.05 -0.04 3.15 3.15 2gumC1 PHE 127 HB3 -0.03 0.12 -0.00 -0.04 3.06 3.11 2gumC1 PHE 127 HD2 0.02 0.03 -0.18 -0.04 7.28 7.11 2gumC1 PHE 127 HE2 0.09 0.04 -0.23 -0.04 7.38 7.25 2gumC1 PHE 127 HZ 0.14 -0.03 -0.15 -0.04 7.32 7.25 2gumC1 GLU 128 H 0.05 0.10 0.14 -0.55 8.60 8.35 2gumC1 GLU 128 HA 0.04 0.01 0.45 -0.75 4.29 4.03 2gumC1 GLU 128 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.16 2gumC1 GLU 128 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.98 2gumC1 GLU 128 HG2 0.00 0.29 -0.10 -0.04 2.34 2.48 2gumC1 GLU 128 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 2gumC1 GLN 129 H 0.03 0.04 0.15 -0.55 8.47 8.14 2gumC1 GLN 129 HA 0.04 0.15 0.61 -0.75 4.36 4.41 2gumC1 GLN 129 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 2gumC1 GLN 129 HB3 0.03 0.04 0.12 -0.04 2.02 2.16 2gumC1 GLN 129 HG2 0.04 0.02 0.03 -0.04 2.40 2.44 2gumC1 GLN 129 HG3 0.03 -0.04 0.03 -0.04 2.39 2.36 2gumC1 GLN 129 HE21 0.10 -0.07 -0.12 -0.04 6.97 6.84 2gumC1 GLN 129 HE22 0.08 0.32 -0.19 -0.04 7.69 7.86 2gumC1 PRO 130 HA 0.01 -0.01 0.42 -0.51 4.44 4.35 2gumC1 PRO 130 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 2gumC1 PRO 130 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 2gumC1 PRO 130 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 2gumC1 PRO 130 HG3 0.03 0.11 0.14 -0.04 2.03 2.26 2gumC1 PRO 130 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 2gumC1 PRO 130 HD3 0.03 0.13 0.21 -0.04 3.65 3.99 2gumC1 ARG 131 H 0.01 0.09 0.17 -0.55 8.46 8.17 2gumC1 ARG 131 HA 0.01 0.12 0.70 -0.75 4.34 4.42 2gumC1 ARG 131 HB2 0.02 -0.03 0.02 -0.04 1.90 1.86 2gumC1 ARG 131 HB3 0.02 0.04 0.00 -0.04 1.80 1.82 2gumC1 ARG 131 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2gumC1 ARG 131 HG3 0.00 0.04 -0.02 -0.04 1.67 1.65 2gumC1 ARG 131 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 2gumC1 ARG 131 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 2gumC1 ARG 132 H 0.01 0.11 0.12 -0.55 8.46 8.16 2gumC1 ARG 132 HA 0.01 0.05 0.51 -0.75 4.34 4.16 2gumC1 ARG 132 HB2 0.01 -0.01 0.08 -0.04 1.90 1.95 2gumC1 ARG 132 HB3 0.01 -0.04 0.12 -0.04 1.80 1.86 2gumC1 ARG 132 HG2 0.01 0.02 -0.19 -0.04 1.67 1.46 2gumC1 ARG 132 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 2gumC1 ARG 132 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2gumC1 ARG 132 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2gumC1 CYS 133 H 0.01 0.09 0.17 -0.55 8.50 8.23 2gumC1 CYS 133 HA 0.02 0.12 0.56 -0.75 4.58 4.53 2gumC1 CYS 133 HB2 0.01 -0.04 0.11 -0.04 2.97 3.01 2gumC1 CYS 133 HB3 0.02 0.06 0.13 -0.04 2.97 3.14 2gumC1 PRO 134 HA 0.01 0.03 0.42 -0.51 4.44 4.38 2gumC1 PRO 134 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 2gumC1 PRO 134 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2gumC1 PRO 134 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2gumC1 PRO 134 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 2gumC1 PRO 134 HD2 0.03 0.07 0.13 -0.04 3.68 3.88 2gumC1 PRO 134 HD3 0.03 0.14 0.23 -0.04 3.65 4.01 2gumC1 THR 135 H 0.00 0.13 0.16 -0.55 8.28 8.03 2gumC1 THR 135 HA 0.00 0.18 0.85 -0.75 4.39 4.66 2gumC1 THR 135 HB -0.00 0.04 0.04 -0.04 4.32 4.35 2gumC1 THR 135 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 2gumC1 ARG 136 H -0.00 0.11 0.09 -0.55 8.46 8.11 2gumC1 ARG 136 HA -0.01 0.10 0.52 -0.75 4.34 4.19 2gumC1 ARG 136 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.94 2gumC1 ARG 136 HB3 -0.01 0.11 -0.00 -0.04 1.80 1.85 2gumC1 ARG 136 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 2gumC1 ARG 136 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 2gumC1 ARG 136 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2gumC1 ARG 136 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2gumC1 PRO 137 HA -0.01 0.01 0.36 -0.51 4.44 4.28 2gumC1 PRO 137 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.16 2gumC1 PRO 137 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.00 2gumC1 PRO 137 HG2 -0.04 0.02 0.06 -0.04 2.03 2.04 2gumC1 PRO 137 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2gumC1 PRO 137 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 2gumC1 PRO 137 HD3 -0.02 0.24 0.28 -0.04 3.65 4.11 2gumC1 GLU 138 H -0.01 0.05 0.13 -0.55 8.60 8.22 2gumC1 GLU 138 HA -0.00 0.10 0.38 -0.75 4.29 4.01 2gumC1 GLU 138 HB2 -0.01 -0.11 0.11 -0.04 2.09 2.04 2gumC1 GLU 138 HB3 -0.00 0.08 0.03 -0.04 1.99 2.05 2gumC1 GLU 138 HG2 -0.00 0.05 0.07 -0.04 2.34 2.42 2gumC1 GLU 138 HG3 -0.00 -0.06 0.11 -0.04 2.34 2.35 2gumC1 GLY 139 H -0.03 -0.07 -0.22 -0.55 8.43 7.57 2gumC1 GLY 139 HA2 -0.01 -0.08 0.29 -0.51 4.01 3.70 2gumC1 GLY 139 HA3 0.00 0.29 0.83 -0.51 4.01 4.62 2gumC1 GLN 140 H -0.02 0.08 0.08 -0.55 8.47 8.06 2gumC1 GLN 140 HA -0.14 0.02 0.43 -0.75 4.36 3.92 2gumC1 GLN 140 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.14 2gumC1 GLN 140 HB3 -0.75 0.06 -0.15 -0.04 2.02 1.13 2gumC1 GLN 140 HG2 -0.14 -0.05 0.01 -0.04 2.40 2.18 2gumC1 GLN 140 HG3 -0.14 0.01 -0.04 -0.04 2.39 2.18 2gumC1 GLN 140 HE21 -0.01 0.13 0.04 -0.04 6.97 7.08 2gumC1 GLN 140 HE22 -0.23 -0.04 -0.03 -0.04 7.69 7.35 2gumC1 ASN 141 H -0.20 0.11 0.21 -0.55 8.53 8.09 2gumC1 ASN 141 HA -0.04 0.16 0.79 -0.75 4.76 4.91 2gumC1 ASN 141 HB2 -0.07 -0.07 0.21 -0.04 2.88 2.91 2gumC1 ASN 141 HB3 -0.02 0.04 0.01 -0.04 2.79 2.77 2gumC1 ASN 141 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2gumC1 ASN 141 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 2gumC1 TYR 142 H 0.15 0.21 0.16 -0.55 8.29 8.27 2gumC1 TYR 142 HA 0.00 0.34 1.10 -0.75 4.56 5.25 2gumC1 TYR 142 HB2 0.03 -0.02 0.03 -0.04 3.06 3.06 2gumC1 TYR 142 HB3 0.02 -0.02 -0.09 -0.04 2.98 2.85 2gumC1 TYR 142 HD2 0.01 0.04 -0.18 -0.04 7.15 6.97 2gumC1 TYR 142 HE2 -0.00 0.01 -0.14 -0.04 6.85 6.68 2gumC1 THR 143 H 0.08 0.78 0.40 -0.55 8.28 8.98 2gumC1 THR 143 HA 0.10 0.13 0.88 -0.75 4.39 4.74 2gumC1 THR 143 HB 0.06 -0.07 0.20 -0.04 4.32 4.47 2gumC1 THR 143 HG23 0.12 0.07 -0.02 -0.04 1.22 1.35 2gumC1 GLU 144 H 0.11 0.17 0.20 -0.55 8.60 8.53 2gumC1 GLU 144 HA 0.11 0.04 0.50 -0.75 4.29 4.19 2gumC1 GLU 144 HB2 0.08 -0.01 -0.02 -0.04 2.09 2.10 2gumC1 GLU 144 HB3 0.02 0.01 -0.00 -0.04 1.99 1.98 2gumC1 GLU 144 HG2 0.11 -0.01 -0.04 -0.04 2.34 2.36 2gumC1 GLU 144 HG3 0.13 0.04 0.06 -0.04 2.34 2.53 2gumC1 GLY 145 H 0.07 0.20 0.22 -0.55 8.43 8.37 2gumC1 GLY 145 HA2 -0.27 0.13 0.53 -0.51 4.01 3.89 2gumC1 GLY 145 HA3 -0.32 0.03 0.21 -0.51 4.01 3.42 2gumC1 ILE 146 H -0.37 0.53 0.30 -0.55 8.25 8.16 2gumC1 ILE 146 HA -0.01 0.37 1.02 -0.75 4.18 4.82 2gumC1 ILE 146 HB -0.13 -0.06 0.15 -0.04 1.89 1.82 2gumC1 ILE 146 HG12 0.00 0.11 0.03 -0.04 1.49 1.59 2gumC1 ILE 146 HG13 -0.33 -0.07 -0.15 -0.04 1.21 0.62 2gumC1 ILE 146 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 2gumC1 ILE 146 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2gumC1 ALA 147 H 0.05 0.59 0.30 -0.55 8.40 8.80 2gumC1 ALA 147 HA 0.09 0.39 1.10 -0.75 4.34 5.16 2gumC1 ALA 147 HB3 0.18 -0.03 -0.13 -0.04 1.41 1.39 2gumC1 VAL 148 H 0.05 0.63 0.34 -0.55 8.24 8.71 2gumC1 VAL 148 HA -0.07 0.25 1.00 -0.75 4.13 4.56 2gumC1 VAL 148 HB 0.22 -0.07 0.15 -0.04 2.12 2.39 2gumC1 VAL 148 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.45 2gumC1 VAL 148 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 2gumC1 VAL 149 H -0.14 0.67 0.36 -0.55 8.24 8.57 2gumC1 VAL 149 HA 0.06 0.27 0.95 -0.75 4.13 4.65 2gumC1 VAL 149 HB 0.03 -0.15 0.13 -0.04 2.12 2.10 2gumC1 VAL 149 HG13 0.07 0.02 -0.14 -0.04 0.97 0.89 2gumC1 VAL 149 HG23 -0.25 0.02 -0.16 -0.04 0.95 0.51 2gumC1 PHE 150 H 0.36 0.68 0.41 -0.55 8.34 9.24 2gumC1 PHE 150 HA 0.19 0.22 1.13 -0.75 4.62 5.40 2gumC1 PHE 150 HB2 0.07 -0.02 0.08 -0.04 3.15 3.24 2gumC1 PHE 150 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.01 2gumC1 PHE 150 HD2 0.07 0.08 -0.31 -0.04 7.28 7.08 2gumC1 PHE 150 HE2 0.08 0.02 -0.16 -0.04 7.38 7.28 2gumC1 PHE 150 HZ 0.08 -0.00 -0.10 -0.04 7.32 7.25 2gumC1 LYS 151 H 0.21 0.62 0.34 -0.55 8.42 9.03 2gumC1 LYS 151 HA -0.02 0.20 0.91 -0.75 4.32 4.65 2gumC1 LYS 151 HB2 -0.20 0.04 0.08 -0.04 1.87 1.76 2gumC1 LYS 151 HB3 -0.10 -0.04 -0.10 -0.04 1.79 1.51 2gumC1 LYS 151 HG2 0.08 0.11 -0.02 -0.04 1.46 1.58 2gumC1 LYS 151 HG3 -0.03 0.10 -0.32 -0.04 1.46 1.17 2gumC1 LYS 151 HD2 -0.30 0.03 -0.05 -0.04 1.69 1.32 2gumC1 LYS 151 HD3 -0.56 -0.05 -0.08 -0.04 1.68 0.96 2gumC1 LYS 151 HE2 0.08 0.05 -0.13 -0.04 2.99 2.95 2gumC1 LYS 151 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2gumC1 GLU 152 H -0.15 0.14 0.17 -0.55 8.60 8.22 2gumC1 GLU 152 HA -0.04 0.15 0.62 -0.75 4.29 4.26 2gumC1 GLU 152 HB2 -0.12 0.09 0.15 -0.04 2.09 2.17 2gumC1 GLU 152 HB3 -0.13 -0.09 0.21 -0.04 1.99 1.94 2gumC1 GLU 152 HG2 -0.06 0.05 -0.46 -0.04 2.34 1.82 2gumC1 GLU 152 HG3 -0.08 0.12 0.12 -0.04 2.34 2.46 2gumC1 ASN 153 H 0.01 0.51 0.11 -0.55 8.53 8.61 2gumC1 ASN 153 HA 0.03 0.03 0.53 -0.75 4.76 4.59 2gumC1 ASN 153 HB2 0.08 -0.03 -0.46 -0.04 2.88 2.42 2gumC1 ASN 153 HB3 0.07 0.04 -0.11 -0.04 2.79 2.74 2gumC1 ASN 153 HD21 0.14 0.13 0.00 -0.04 7.03 7.27 2gumC1 ASN 153 HD22 0.14 0.28 0.11 -0.04 7.74 8.22 2gumC1 ILE 154 H 0.01 0.13 0.17 -0.55 8.25 8.01 2gumC1 ILE 154 HA 0.01 0.21 0.85 -0.75 4.18 4.50 2gumC1 ILE 154 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2gumC1 ILE 154 HG12 -0.01 0.00 0.05 -0.04 1.49 1.50 2gumC1 ILE 154 HG13 0.01 0.02 -0.23 -0.04 1.21 0.96 2gumC1 ILE 154 HG23 -0.04 0.03 -0.12 -0.04 0.93 0.76 2gumC1 ILE 154 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2gumC1 ALA 155 H 0.05 -0.02 -0.03 -0.55 8.40 7.86 2gumC1 ALA 155 HA 0.04 0.14 0.67 -0.75 4.34 4.43 2gumC1 ALA 155 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2gumC1 PRO 156 HA 0.18 0.07 0.52 -0.51 4.44 4.70 2gumC1 PRO 156 HB2 0.05 0.03 -0.07 -0.04 2.28 2.25 2gumC1 PRO 156 HB3 0.09 -0.04 -0.09 -0.04 2.02 1.94 2gumC1 PRO 156 HG2 0.01 0.00 0.01 -0.04 2.03 2.02 2gumC1 PRO 156 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 2gumC1 PRO 156 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 2gumC1 PRO 156 HD3 0.03 0.17 0.29 -0.04 3.65 4.09 2gumC1 TYR 157 H 0.44 0.66 0.41 -0.55 8.29 9.25 2gumC1 TYR 157 HA 0.13 0.09 0.64 -0.75 4.56 4.66 2gumC1 TYR 157 HB2 0.15 -0.02 0.13 -0.04 3.06 3.29 2gumC1 TYR 157 HB3 0.28 -0.04 0.19 -0.04 2.98 3.36 2gumC1 TYR 157 HD2 0.04 -0.03 -0.06 -0.04 7.15 7.06 2gumC1 TYR 157 HE2 -0.43 0.04 -0.11 -0.04 6.85 6.30 2gumC1 LYS 158 H -0.32 0.21 0.23 -0.55 8.42 7.98 2gumC1 LYS 158 HA -0.24 0.37 1.20 -0.75 4.32 4.89 2gumC1 LYS 158 HB2 -0.13 -0.05 0.10 -0.04 1.87 1.75 2gumC1 LYS 158 HB3 -0.16 -0.01 0.06 -0.04 1.79 1.65 2gumC1 LYS 158 HG2 -0.07 0.00 -0.21 -0.04 1.46 1.14 2gumC1 LYS 158 HG3 -0.03 0.18 -0.15 -0.04 1.46 1.41 2gumC1 LYS 158 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2gumC1 LYS 158 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 2gumC1 LYS 158 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2gumC1 LYS 158 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2gumC1 PHE 159 H -0.52 0.58 0.34 -0.55 8.34 8.19 2gumC1 PHE 159 HA -0.21 0.09 0.67 -0.75 4.62 4.42 2gumC1 PHE 159 HB2 -0.10 0.04 0.12 -0.04 3.15 3.16 2gumC1 PHE 159 HB3 -0.45 0.07 -0.19 -0.04 3.06 2.45 2gumC1 PHE 159 HD2 -0.37 0.09 -0.30 -0.04 7.28 6.66 2gumC1 PHE 159 HE2 -0.79 -0.02 -0.23 -0.04 7.38 6.30 2gumC1 PHE 159 HZ -2.33 -0.03 -0.17 -0.04 7.32 4.75 2gumC1 LYS 160 H 0.09 0.14 0.21 -0.55 8.42 8.30 2gumC1 LYS 160 HA -0.14 0.15 0.92 -0.75 4.32 4.49 2gumC1 LYS 160 HB2 0.07 -0.01 0.15 -0.04 1.87 2.04 2gumC1 LYS 160 HB3 0.03 0.05 0.11 -0.04 1.79 1.95 2gumC1 LYS 160 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 2gumC1 LYS 160 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 2gumC1 LYS 160 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 2gumC1 LYS 160 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2gumC1 LYS 160 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2gumC1 LYS 160 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2gumC1 ALA 161 H -0.06 0.65 0.49 -0.55 8.40 8.94 2gumC1 ALA 161 HA 0.24 0.25 0.87 -0.75 4.34 4.94 2gumC1 ALA 161 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.23 2gumC1 THR 162 H 0.20 0.58 0.42 -0.55 8.28 8.92 2gumC1 THR 162 HA -0.02 0.24 1.18 -0.75 4.39 5.03 2gumC1 THR 162 HB 0.08 -0.04 0.11 -0.04 4.32 4.43 2gumC1 THR 162 HG23 -0.34 0.01 -0.18 -0.04 1.22 0.67 2gumC1 MET 163 H -0.15 0.82 0.41 -0.55 8.47 9.01 2gumC1 MET 163 HA 0.02 0.22 1.07 -0.75 4.52 5.08 2gumC1 MET 163 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.23 2gumC1 MET 163 HB3 0.11 -0.00 -0.04 -0.04 2.03 2.06 2gumC1 MET 163 HG2 -0.19 0.02 -0.13 -0.04 2.63 2.29 2gumC1 MET 163 HG3 -0.10 0.00 -0.15 -0.04 2.56 2.28 2gumC1 MET 163 HE3 -1.08 -0.00 -0.13 -0.04 2.10 0.84 2gumC1 TYR 164 H 0.29 0.62 0.40 -0.55 8.29 9.05 2gumC1 TYR 164 HA 0.00 0.28 1.10 -0.75 4.56 5.20 2gumC1 TYR 164 HB2 0.12 -0.02 0.31 -0.04 3.06 3.42 2gumC1 TYR 164 HB3 0.04 -0.04 0.12 -0.04 2.98 3.06 2gumC1 TYR 164 HD2 0.07 0.07 -0.05 -0.04 7.15 7.20 2gumC1 TYR 164 HE2 0.04 0.00 -0.09 -0.04 6.85 6.76 2gumC1 TYR 165 H -0.21 0.75 0.43 -0.55 8.29 8.70 2gumC1 TYR 165 HA 0.09 0.17 0.73 -0.75 4.56 4.80 2gumC1 TYR 165 HB2 0.06 0.09 0.09 -0.04 3.06 3.27 2gumC1 TYR 165 HB3 0.18 -0.09 -0.06 -0.04 2.98 2.97 2gumC1 TYR 165 HD2 -0.01 -0.06 -0.34 -0.04 7.15 6.70 2gumC1 TYR 165 HE2 -0.07 -0.02 -0.15 -0.04 6.85 6.57 2gumC1 LYS 166 H 0.17 0.40 0.34 -0.55 8.42 8.79 2gumC1 LYS 166 HA 0.00 0.24 1.10 -0.75 4.32 4.91 2gumC1 LYS 166 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 2gumC1 LYS 166 HB3 0.02 -0.01 -0.24 -0.04 1.79 1.52 2gumC1 LYS 166 HG2 -0.00 -0.05 -0.11 -0.04 1.46 1.25 2gumC1 LYS 166 HG3 0.03 -0.04 -0.45 -0.04 1.46 0.95 2gumC1 LYS 166 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.54 2gumC1 LYS 166 HD3 0.01 0.01 -0.22 -0.04 1.68 1.44 2gumC1 LYS 166 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 2gumC1 LYS 166 HE3 0.02 -0.08 -0.04 -0.04 2.99 2.85 2gumC1 ASP 167 H 0.07 0.61 0.28 -0.55 8.40 8.82 2gumC1 ASP 167 HA 0.08 0.18 0.77 -0.75 4.63 4.91 2gumC1 ASP 167 HB2 0.06 -0.02 0.24 -0.04 2.71 2.96 2gumC1 ASP 167 HB3 0.05 -0.00 -0.01 -0.04 2.70 2.70 2gumC1 VAL 168 H -0.00 0.93 0.43 -0.55 8.24 9.05 2gumC1 VAL 168 HA 0.09 0.29 1.08 -0.75 4.13 4.83 2gumC1 VAL 168 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 2gumC1 VAL 168 HG13 0.20 -0.01 -0.21 -0.04 0.97 0.90 2gumC1 VAL 168 HG23 0.09 0.03 -0.25 -0.04 0.95 0.78 2gumC1 THR 169 H 0.12 0.56 0.33 -0.55 8.28 8.74 2gumC1 THR 169 HA 0.01 0.45 1.17 -0.75 4.39 5.27 2gumC1 THR 169 HB 0.09 -0.09 0.10 -0.04 4.32 4.38 2gumC1 THR 169 HG23 0.04 0.01 -0.23 -0.04 1.22 0.99 2gumC1 VAL 170 H 0.21 0.58 0.28 -0.55 8.24 8.76 2gumC1 VAL 170 HA 0.24 0.45 1.18 -0.75 4.13 5.24 2gumC1 VAL 170 HB 0.28 -0.03 -0.03 -0.04 2.12 2.30 2gumC1 VAL 170 HG13 0.45 -0.01 0.10 -0.04 0.97 1.47 2gumC1 VAL 170 HG23 0.30 -0.00 -0.13 -0.04 0.95 1.07 2gumC1 SER 171 H 0.20 0.47 0.32 -0.55 8.46 8.90 2gumC1 SER 171 HA 0.15 0.17 1.05 -0.75 4.49 5.10 2gumC1 SER 171 HB2 0.32 -0.00 0.07 -0.04 3.95 4.30 2gumC1 SER 171 HB3 0.11 -0.01 0.05 -0.04 3.93 4.04 2gumC1 GLN 172 H 0.15 0.61 0.44 -0.55 8.47 9.13 2gumC1 GLN 172 HA -0.36 0.35 1.03 -0.75 4.36 4.63 2gumC1 GLN 172 HB2 0.01 0.04 -0.00 -0.04 2.15 2.15 2gumC1 GLN 172 HB3 0.03 -0.19 0.22 -0.04 2.02 2.03 2gumC1 GLN 172 HG2 -0.12 -0.04 -0.13 -0.04 2.40 2.08 2gumC1 GLN 172 HG3 -1.10 0.05 -0.05 -0.04 2.39 1.25 2gumC1 GLN 172 HE21 -0.14 0.03 -0.06 -0.04 6.97 6.75 2gumC1 GLN 172 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 2gumC1 VAL 173 H -0.19 0.77 0.37 -0.55 8.24 8.63 2gumC1 VAL 173 HA -0.18 0.19 1.19 -0.75 4.13 4.58 2gumC1 VAL 173 HB -0.49 0.05 0.03 -0.04 2.12 1.66 2gumC1 VAL 173 HG13 -0.97 -0.01 -0.34 -0.04 0.97 -0.39 2gumC1 VAL 173 HG23 -0.23 -0.02 -0.27 -0.04 0.95 0.39 2gumC1 TRP 174 H -0.08 0.61 0.31 -0.55 7.97 8.25 2gumC1 TRP 174 HA -0.39 0.38 1.05 -0.75 4.62 4.92 2gumC1 TRP 174 HB2 -0.28 -0.02 0.03 -0.04 3.23 2.92 2gumC1 TRP 174 HB3 -0.22 -0.05 0.15 -0.04 3.23 3.07 2gumC1 TRP 174 HD1 -1.28 -0.03 -0.43 -0.04 7.22 5.43 2gumC1 TRP 174 HE1 -0.30 0.05 -0.31 -0.04 10.20 9.59 2gumC1 TRP 174 HE3 -0.14 -0.05 -0.15 -0.04 7.59 7.21 2gumC1 TRP 174 HZ2 -0.09 0.04 -0.05 -0.04 7.44 7.29 2gumC1 TRP 174 HZ3 0.08 -0.06 -0.06 -0.04 7.13 7.05 2gumC1 TRP 174 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.11 2gumC1 PHE 175 H -0.61 0.53 0.22 -0.55 8.34 7.93 2gumC1 PHE 175 HA -0.47 0.04 0.78 -0.75 4.62 4.22 2gumC1 PHE 175 HB2 -0.41 0.10 -0.01 -0.04 3.15 2.79 2gumC1 PHE 175 HB3 -0.34 0.09 -0.03 -0.04 3.06 2.73 2gumC1 PHE 175 HD2 -0.21 0.16 -0.03 -0.04 7.28 7.16 2gumC1 PHE 175 HE2 -0.13 0.01 -0.18 -0.04 7.38 7.04 2gumC1 PHE 175 HZ -0.13 0.15 -0.44 -0.04 7.32 6.86 2gumC1 GLY 176 H -0.76 0.23 0.26 -0.55 8.43 7.62 2gumC1 GLY 176 HA2 -0.89 0.04 0.49 -0.51 4.01 3.14 2gumC1 GLY 176 HA3 -0.98 -0.09 0.33 -0.51 4.01 2.76 2gumC1 HIS 177 H 0.04 0.04 0.18 -0.55 8.41 8.14 2gumC1 HIS 177 HA -0.12 0.17 0.63 -0.75 4.63 4.57 2gumC1 HIS 177 HB2 -0.02 0.02 0.12 -0.04 3.26 3.34 2gumC1 HIS 177 HB3 0.04 -0.09 0.19 -0.04 3.20 3.29 2gumC1 HIS 177 HD2 0.03 -0.03 -0.05 -0.04 6.97 6.88 2gumC1 HIS 177 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 2gumC1 ARG 178 H 0.15 -0.05 0.12 -0.55 8.46 8.13 2gumC1 ARG 178 HA -0.15 0.23 0.74 -0.75 4.34 4.40 2gumC1 ARG 178 HB2 0.05 0.04 0.07 -0.04 1.90 2.02 2gumC1 ARG 178 HB3 0.05 0.01 0.04 -0.04 1.80 1.86 2gumC1 ARG 178 HG2 0.32 -0.15 0.13 -0.04 1.67 1.92 2gumC1 ARG 178 HG3 0.31 0.04 -0.12 -0.04 1.67 1.86 2gumC1 ARG 178 HD2 0.11 0.00 0.00 -0.04 3.22 3.29 2gumC1 ARG 178 HD3 0.08 0.04 -0.01 -0.04 3.22 3.28 2gumC1 TYR 179 H -0.01 -0.09 -0.09 -0.55 8.29 7.55 2gumC1 TYR 179 HA -0.03 0.27 0.80 -0.75 4.56 4.85 2gumC1 TYR 179 HB2 -0.00 0.04 0.13 -0.04 3.06 3.19 2gumC1 TYR 179 HB3 0.01 0.02 -0.13 -0.04 2.98 2.84 2gumC1 TYR 179 HD2 0.04 0.00 -0.13 -0.04 7.15 7.03 2gumC1 TYR 179 HE2 0.17 0.01 -0.05 -0.04 6.85 6.94 2gumC1 SER 180 H 0.10 0.35 0.20 -0.55 8.46 8.56 2gumC1 SER 180 HA -0.40 0.09 0.82 -0.75 4.49 4.25 2gumC1 SER 180 HB2 -0.14 -0.01 -0.02 -0.04 3.95 3.74 2gumC1 SER 180 HB3 -0.33 0.02 -0.08 -0.04 3.93 3.49 2gumC1 GLN 181 H -0.17 0.52 0.25 -0.55 8.47 8.53 2gumC1 GLN 181 HA -0.02 0.16 0.91 -0.75 4.36 4.65 2gumC1 GLN 181 HB2 0.32 -0.00 -0.12 -0.04 2.15 2.31 2gumC1 GLN 181 HB3 0.25 -0.03 0.04 -0.04 2.02 2.25 2gumC1 GLN 181 HG2 0.13 0.25 -0.35 -0.04 2.40 2.39 2gumC1 GLN 181 HG3 0.13 -0.03 0.08 -0.04 2.39 2.53 2gumC1 GLN 181 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 2gumC1 GLN 181 HE22 0.08 0.09 0.01 -0.04 7.69 7.83 2gumC1 PHE 182 H 0.08 0.15 0.15 -0.55 8.34 8.17 2gumC1 PHE 182 HA -0.03 0.16 0.71 -0.75 4.62 4.71 2gumC1 PHE 182 HB2 0.02 -0.00 0.14 -0.04 3.15 3.27 2gumC1 PHE 182 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.98 2gumC1 PHE 182 HD2 -0.00 0.04 0.00 -0.04 7.28 7.27 2gumC1 PHE 182 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2gumC1 PHE 182 HZ -0.00 0.02 -0.09 -0.04 7.32 7.20 2gumC1 MET 183 H 0.15 0.79 0.48 -0.55 8.47 9.33 2gumC1 MET 183 HA 0.10 0.12 0.67 -0.75 4.52 4.65 2gumC1 MET 183 HB2 0.09 -0.01 0.04 -0.04 2.15 2.23 2gumC1 MET 183 HB3 0.08 -0.01 0.02 -0.04 2.03 2.07 2gumC1 MET 183 HG2 0.17 0.00 -0.03 -0.04 2.63 2.73 2gumC1 MET 183 HG3 0.34 -0.03 -0.07 -0.04 2.56 2.76 2gumC1 MET 183 HE3 0.11 0.04 -0.18 -0.04 2.10 2.02 2gumC1 GLY 184 H 0.15 0.25 0.27 -0.55 8.43 8.55 2gumC1 GLY 184 HA2 0.08 0.10 0.40 -0.51 4.01 4.08 2gumC1 GLY 184 HA3 0.10 0.08 0.35 -0.51 4.01 4.03 2gumC1 ILE 185 H 0.06 0.25 0.08 -0.55 8.25 8.09 2gumC1 ILE 185 HA 0.07 0.18 1.02 -0.75 4.18 4.70 2gumC1 ILE 185 HB -0.08 0.01 0.12 -0.04 1.89 1.90 2gumC1 ILE 185 HG12 -0.30 0.04 -0.09 -0.04 1.49 1.10 2gumC1 ILE 185 HG13 -0.13 -0.13 -0.45 -0.04 1.21 0.45 2gumC1 ILE 185 HG23 -0.10 0.00 -0.20 -0.04 0.93 0.60 2gumC1 ILE 185 HD13 -0.70 0.01 -0.06 -0.04 0.88 0.08 2gumC1 PHE 186 H 0.25 0.61 0.19 -0.55 8.34 8.85 2gumC1 PHE 186 HA 0.05 0.10 0.75 -0.75 4.62 4.77 2gumC1 PHE 186 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 2gumC1 PHE 186 HB3 0.10 0.01 0.25 -0.04 3.06 3.38 2gumC1 PHE 186 HD2 0.08 -0.04 -0.02 -0.04 7.28 7.26 2gumC1 PHE 186 HE2 0.09 -0.01 -0.09 -0.04 7.38 7.33 2gumC1 PHE 186 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.27 2gumC1 GLU 187 H -0.26 0.23 0.24 -0.55 8.60 8.27 2gumC1 GLU 187 HA -0.26 0.30 1.08 -0.75 4.29 4.66 2gumC1 GLU 187 HB2 -0.11 -0.01 0.11 -0.04 2.09 2.03 2gumC1 GLU 187 HB3 -0.11 0.01 -0.03 -0.04 1.99 1.81 2gumC1 GLU 187 HG2 -0.06 0.01 -0.11 -0.04 2.34 2.14 2gumC1 GLU 187 HG3 -0.07 -0.05 -0.44 -0.04 2.34 1.74 2gumC1 ASP 188 H -0.23 0.70 0.40 -0.55 8.40 8.72 2gumC1 ASP 188 HA -0.16 0.10 0.73 -0.75 4.63 4.55 2gumC1 ASP 188 HB2 -0.55 -0.00 -0.26 -0.04 2.71 1.85 2gumC1 ASP 188 HB3 -0.09 -0.02 -0.07 -0.04 2.70 2.48 2gumC1 ARG 189 H -0.05 0.20 0.24 -0.55 8.46 8.29 2gumC1 ARG 189 HA -0.00 0.29 1.04 -0.75 4.34 4.91 2gumC1 ARG 189 HB2 -0.06 -0.03 0.15 -0.04 1.90 1.92 2gumC1 ARG 189 HB3 -0.12 0.05 0.06 -0.04 1.80 1.74 2gumC1 ARG 189 HG2 -0.15 0.01 -0.10 -0.04 1.67 1.40 2gumC1 ARG 189 HG3 -0.08 -0.12 -0.22 -0.04 1.67 1.21 2gumC1 ARG 189 HD2 -0.13 -0.00 -0.06 -0.04 3.22 2.99 2gumC1 ARG 189 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.07 2gumC1 ALA 190 H -0.03 0.37 0.34 -0.55 8.40 8.53 2gumC1 ALA 190 HA -0.52 0.30 0.96 -0.75 4.34 4.33 2gumC1 ALA 190 HB3 -0.81 -0.01 -0.11 -0.04 1.41 0.44 2gumC1 PRO 191 HA 0.18 0.03 0.58 -0.51 4.44 4.71 2gumC1 PRO 191 HB2 0.07 0.02 -0.23 -0.04 2.28 2.09 2gumC1 PRO 191 HB3 0.03 -0.06 -0.16 -0.04 2.02 1.78 2gumC1 PRO 191 HG2 0.06 -0.08 -0.02 -0.04 2.03 1.95 2gumC1 PRO 191 HG3 0.04 0.21 -0.05 -0.04 2.03 2.18 2gumC1 PRO 191 HD2 -0.21 0.05 0.17 -0.04 3.68 3.65 2gumC1 PRO 191 HD3 -0.05 0.18 -0.25 -0.04 3.65 3.50 2gumC1 VAL 192 H 0.17 0.31 0.16 -0.55 8.24 8.32 2gumC1 VAL 192 HA 0.05 0.15 0.63 -0.75 4.13 4.20 2gumC1 VAL 192 HB 0.10 -0.01 0.06 -0.04 2.12 2.23 2gumC1 VAL 192 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.81 2gumC1 VAL 192 HG23 0.09 0.01 -0.21 -0.04 0.95 0.80 2gumC1 PRO 193 HA 0.07 0.10 0.39 -0.51 4.44 4.49 2gumC1 PRO 193 HB2 0.01 -0.21 0.05 -0.04 2.28 2.09 2gumC1 PRO 193 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 2gumC1 PRO 193 HG2 0.04 0.02 0.11 -0.04 2.03 2.17 2gumC1 PRO 193 HG3 0.07 0.18 0.10 -0.04 2.03 2.34 2gumC1 PRO 193 HD2 0.02 -0.01 0.22 -0.04 3.68 3.86 2gumC1 PRO 193 HD3 0.06 0.39 0.31 -0.04 3.65 4.36 2gumC1 PHE 194 H 0.17 0.22 0.13 -0.55 8.34 8.31 2gumC1 PHE 194 HA -0.10 0.13 0.34 -0.75 4.62 4.24 2gumC1 PHE 194 HB2 -0.07 0.16 0.07 -0.04 3.15 3.27 2gumC1 PHE 194 HB3 -0.05 -0.09 0.15 -0.04 3.06 3.03 2gumC1 PHE 194 HD2 -0.10 -0.02 -0.07 -0.04 7.28 7.05 2gumC1 PHE 194 HE2 -0.13 0.02 -0.12 -0.04 7.38 7.11 2gumC1 PHE 194 HZ -0.10 0.02 -0.11 -0.04 7.32 7.09 2gumC1 GLU 195 H 0.12 0.13 -0.12 -0.55 8.60 8.18 2gumC1 GLU 195 HA -0.39 0.07 0.30 -0.75 4.29 3.51 2gumC1 GLU 195 HB2 -0.05 0.04 -0.05 -0.04 2.09 2.00 2gumC1 GLU 195 HB3 0.05 0.05 0.06 -0.04 1.99 2.12 2gumC1 GLU 195 HG2 0.05 0.07 -0.01 -0.04 2.34 2.41 2gumC1 GLU 195 HG3 0.02 -0.20 -0.09 -0.04 2.34 2.03 2gumC1 GLU 196 H -0.09 0.14 -0.44 -0.55 8.60 7.67 2gumC1 GLU 196 HA -0.10 0.02 0.39 -0.75 4.29 3.85 2gumC1 GLU 196 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.06 2gumC1 GLU 196 HB3 -0.07 0.13 0.03 -0.04 1.99 2.04 2gumC1 GLU 196 HG2 -0.06 -0.03 -0.04 -0.04 2.34 2.17 2gumC1 GLU 196 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.27 2gumC1 VAL 197 H -0.21 0.69 -0.07 -0.55 8.24 8.11 2gumC1 VAL 197 HA -0.30 -0.02 0.38 -0.75 4.13 3.43 2gumC1 VAL 197 HB -0.39 0.11 0.12 -0.04 2.12 1.92 2gumC1 VAL 197 HG13 -0.85 -0.00 -0.14 -0.04 0.97 -0.06 2gumC1 VAL 197 HG23 -0.28 0.06 -0.10 -0.04 0.95 0.59 2gumC1 ILE 198 H -0.46 0.62 -0.17 -0.55 8.25 7.68 2gumC1 ILE 198 HA -0.24 0.03 0.34 -0.75 4.18 3.55 2gumC1 ILE 198 HB -0.53 0.01 0.10 -0.04 1.89 1.42 2gumC1 ILE 198 HG12 -1.01 0.15 -0.03 -0.04 1.49 0.55 2gumC1 ILE 198 HG13 -1.58 -0.05 -0.13 -0.04 1.21 -0.59 2gumC1 ILE 198 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.51 2gumC1 ILE 198 HD13 -0.33 -0.00 -0.09 -0.04 0.88 0.42 2gumC1 ASP 199 H -0.21 0.65 0.08 -0.55 8.40 8.37 2gumC1 ASP 199 HA -0.09 0.11 0.55 -0.75 4.63 4.45 2gumC1 ASP 199 HB2 -0.10 0.03 0.05 -0.04 2.71 2.66 2gumC1 ASP 199 HB3 -0.07 -0.02 0.04 -0.04 2.70 2.61 2gumC1 LYS 200 H -0.12 0.62 -0.07 -0.55 8.42 8.30 2gumC1 LYS 200 HA -0.06 0.17 0.93 -0.75 4.32 4.60 2gumC1 LYS 200 HB2 -0.07 0.11 0.16 -0.04 1.87 2.02 2gumC1 LYS 200 HB3 -0.05 -0.02 -0.21 -0.04 1.79 1.47 2gumC1 LYS 200 HG2 -0.06 -0.03 -0.15 -0.04 1.46 1.18 2gumC1 LYS 200 HG3 -0.04 -0.09 -0.08 -0.04 1.46 1.21 2gumC1 LYS 200 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.44 2gumC1 LYS 200 HD3 -0.04 0.14 -0.10 -0.04 1.68 1.64 2gumC1 LYS 200 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.87 2gumC1 LYS 200 HE3 -0.03 0.00 -0.13 -0.04 2.99 2.79 2gumC1 ILE 201 H -0.11 0.41 0.16 -0.55 8.25 8.16 2gumC1 ILE 201 HA -0.07 0.24 0.57 -0.75 4.18 4.17 2gumC1 ILE 201 HB -0.18 0.03 0.28 -0.04 1.89 1.98 2gumC1 ILE 201 HG12 -0.03 0.16 0.03 -0.04 1.49 1.61 2gumC1 ILE 201 HG13 -0.08 -0.09 -0.01 -0.04 1.21 0.99 2gumC1 ILE 201 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 2gumC1 ILE 201 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2gumC1 ASN 202 H -0.12 0.99 0.24 -0.55 8.53 9.09 2gumC1 ASN 202 HA -0.01 0.05 0.40 -0.75 4.76 4.45 2gumC1 ASN 202 HB2 0.01 -0.06 0.05 -0.04 2.88 2.84 2gumC1 ASN 202 HB3 -0.00 0.15 0.17 -0.04 2.79 3.07 2gumC1 ASN 202 HD21 0.28 -0.16 -0.17 -0.04 7.03 6.93 2gumC1 ASN 202 HD22 0.22 0.08 -0.12 -0.04 7.74 7.88 2gumC1 ALA 203 H -0.06 0.18 -0.41 -0.55 8.40 7.55 2gumC1 ALA 203 HA -0.03 0.01 0.42 -0.75 4.34 3.98 2gumC1 ALA 203 HB3 -0.05 0.07 0.01 -0.04 1.41 1.40 2gumC1 LYS 204 H -0.05 0.29 -0.19 -0.55 8.42 7.91 2gumC1 LYS 204 HA -0.04 0.22 0.97 -0.75 4.32 4.71 2gumC1 LYS 204 HB2 -0.04 0.02 0.06 -0.04 1.87 1.87 2gumC1 LYS 204 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.76 2gumC1 LYS 204 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.31 2gumC1 LYS 204 HG3 -0.04 0.04 -0.11 -0.04 1.46 1.31 2gumC1 LYS 204 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2gumC1 LYS 204 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2gumC1 LYS 204 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2gumC1 LYS 204 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2gumC1 GLY 205 H -0.06 0.34 -0.14 -0.55 8.43 8.02 2gumC1 GLY 205 HA2 -0.10 0.15 0.42 -0.51 4.01 3.97 2gumC1 GLY 205 HA3 -0.09 -0.00 0.47 -0.51 4.01 3.87 2gumC1 VAL 206 H -0.05 0.37 -0.08 -0.55 8.24 7.93 2gumC1 VAL 206 HA -0.04 0.18 0.86 -0.75 4.13 4.38 2gumC1 VAL 206 HB -0.02 -0.14 -0.08 -0.04 2.12 1.83 2gumC1 VAL 206 HG13 -0.03 0.04 -0.31 -0.04 0.97 0.63 2gumC1 VAL 206 HG23 -0.03 -0.02 -0.23 -0.04 0.95 0.62 2gumC1 CYS 207 H -0.02 0.31 0.24 -0.55 8.50 8.48 2gumC1 CYS 207 HA -0.03 0.00 0.51 -0.75 4.58 4.31 2gumC1 CYS 207 HB2 -0.02 0.15 -0.46 -0.04 2.97 2.60 2gumC1 CYS 207 HB3 -0.02 0.02 -0.14 -0.04 2.97 2.80 2gumC1 ARG 208 H -0.02 0.13 0.13 -0.55 8.46 8.15 2gumC1 ARG 208 HA 0.00 0.09 0.54 -0.75 4.34 4.21 2gumC1 ARG 208 HB2 -0.01 0.13 0.17 -0.04 1.90 2.16 2gumC1 ARG 208 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.73 2gumC1 ARG 208 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.59 2gumC1 ARG 208 HG3 -0.02 -0.04 0.02 -0.04 1.67 1.59 2gumC1 ARG 208 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2gumC1 ARG 208 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2gumC1 SER 209 H 0.03 0.25 0.20 -0.55 8.46 8.39 2gumC1 SER 209 HA 0.01 0.14 0.52 -0.75 4.49 4.41 2gumC1 SER 209 HB2 0.14 -0.03 0.26 -0.04 3.95 4.28 2gumC1 SER 209 HB3 0.06 0.23 0.24 -0.04 3.93 4.42 2gumC1 THR 210 H -0.01 0.08 -0.97 -0.55 8.28 6.83 2gumC1 THR 210 HA -0.10 0.34 1.02 -0.75 4.39 4.89 2gumC1 THR 210 HB -0.40 0.03 -0.02 -0.04 4.32 3.89 2gumC1 THR 210 HG23 -0.13 -0.04 -0.15 -0.04 1.22 0.87 2gumC1 ALA 211 H -0.09 0.44 0.21 -0.55 8.40 8.42 2gumC1 ALA 211 HA 0.06 0.18 0.90 -0.75 4.34 4.73 2gumC1 ALA 211 HB3 0.14 0.01 -0.10 -0.04 1.41 1.41 2gumC1 LYS 212 H 0.09 0.22 0.08 -0.55 8.42 8.26 2gumC1 LYS 212 HA 0.02 0.36 1.04 -0.75 4.32 4.98 2gumC1 LYS 212 HB2 -0.02 -0.08 -0.06 -0.04 1.87 1.67 2gumC1 LYS 212 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 2gumC1 LYS 212 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 2gumC1 LYS 212 HG3 -0.02 0.10 -0.06 -0.04 1.46 1.44 2gumC1 LYS 212 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 2gumC1 LYS 212 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 2gumC1 LYS 212 HE2 0.01 0.04 -0.10 -0.04 2.99 2.90 2gumC1 LYS 212 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 2gumC1 TYR 213 H -0.17 0.63 0.27 -0.55 8.29 8.47 2gumC1 TYR 213 HA 0.03 0.04 0.49 -0.75 4.56 4.36 2gumC1 TYR 213 HB2 0.05 -0.00 0.11 -0.04 3.06 3.17 2gumC1 TYR 213 HB3 0.04 0.20 -0.24 -0.04 2.98 2.94 2gumC1 TYR 213 HD2 0.05 0.01 -0.52 -0.04 7.15 6.64 2gumC1 TYR 213 HE2 0.08 -0.02 -0.20 -0.04 6.85 6.67 2gumC1 VAL 214 H 0.20 0.19 0.15 -0.55 8.24 8.23 2gumC1 VAL 214 HA -0.04 0.25 0.90 -0.75 4.13 4.48 2gumC1 VAL 214 HB 0.08 0.02 0.12 -0.04 2.12 2.30 2gumC1 VAL 214 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.68 2gumC1 VAL 214 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.82 2gumC1 ARG 215 H -0.05 0.92 0.39 -0.55 8.46 9.17 2gumC1 ARG 215 HA 0.13 0.13 0.92 -0.75 4.34 4.76 2gumC1 ARG 215 HB2 0.31 0.09 -0.11 -0.04 1.90 2.15 2gumC1 ARG 215 HB3 -0.00 0.01 0.08 -0.04 1.80 1.84 2gumC1 ARG 215 HG2 0.24 -0.00 -0.06 -0.04 1.67 1.81 2gumC1 ARG 215 HG3 0.11 0.00 -0.28 -0.04 1.67 1.46 2gumC1 ARG 215 HD2 0.19 -0.02 0.02 -0.04 3.22 3.37 2gumC1 ARG 215 HD3 0.16 -0.11 0.15 -0.04 3.22 3.38 2gumC1 ASN 216 H 0.07 0.17 0.14 -0.55 8.53 8.37 2gumC1 ASN 216 HA 0.03 0.02 0.36 -0.75 4.76 4.43 2gumC1 ASN 216 HB2 0.03 0.11 -0.19 -0.04 2.88 2.79 2gumC1 ASN 216 HB3 0.02 0.03 0.21 -0.04 2.79 3.00 2gumC1 ASN 216 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 2gumC1 ASN 216 HD22 0.02 0.01 0.03 -0.04 7.74 7.77 2gumC1 ASN 217 H 0.03 0.05 -0.17 -0.55 8.53 7.89 2gumC1 ASN 217 HA 0.01 -0.03 0.22 -0.75 4.76 4.21 2gumC1 ASN 217 HB2 0.00 0.25 -0.04 -0.04 2.88 3.06 2gumC1 ASN 217 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 2gumC1 ASN 217 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2gumC1 ASN 217 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2gumC1 LEU 218 H -0.00 0.23 -0.49 -0.55 8.37 7.56 2gumC1 LEU 218 HA -0.02 0.09 0.78 -0.75 4.35 4.45 2gumC1 LEU 218 HB2 -0.02 0.11 -0.23 -0.04 1.64 1.46 2gumC1 LEU 218 HB3 -0.03 0.11 0.01 -0.04 1.64 1.70 2gumC1 LEU 218 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 2gumC1 LEU 218 HD13 -0.05 -0.02 -0.29 -0.04 0.93 0.53 2gumC1 LEU 218 HD23 -0.02 -0.08 0.07 -0.04 0.89 0.83 2gumC1 GLU 219 H -0.03 0.17 0.09 -0.55 8.60 8.29 2gumC1 GLU 219 HA -0.09 0.24 0.84 -0.75 4.29 4.53 2gumC1 GLU 219 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.99 2gumC1 GLU 219 HB3 -0.02 -0.02 0.18 -0.04 1.99 2.09 2gumC1 GLU 219 HG2 -0.04 0.02 -0.24 -0.04 2.34 2.04 2gumC1 GLU 219 HG3 -0.03 0.03 -0.15 -0.04 2.34 2.14 2gumC1 THR 220 H -0.29 0.39 0.32 -0.55 8.28 8.15 2gumC1 THR 220 HA -0.08 0.12 0.76 -0.75 4.39 4.44 2gumC1 THR 220 HB -0.13 0.00 -0.02 -0.04 4.32 4.13 2gumC1 THR 220 HG23 -0.58 0.02 -0.06 -0.04 1.22 0.55 2gumC1 THR 221 H -0.01 0.21 0.21 -0.55 8.28 8.14 2gumC1 THR 221 HA -0.07 0.41 1.04 -0.75 4.39 5.02 2gumC1 THR 221 HB 0.09 -0.02 -0.01 -0.04 4.32 4.34 2gumC1 THR 221 HG23 -0.33 -0.01 -0.14 -0.04 1.22 0.69 2gumC1 ALA 222 H -0.12 0.30 0.21 -0.55 8.40 8.24 2gumC1 ALA 222 HA 0.15 0.17 0.86 -0.75 4.34 4.77 2gumC1 ALA 222 HB3 0.15 0.01 -0.11 -0.04 1.41 1.42 2gumC1 PHE 223 H 0.38 0.22 0.10 -0.55 8.34 8.49 2gumC1 PHE 223 HA 0.10 0.23 1.03 -0.75 4.62 5.23 2gumC1 PHE 223 HB2 0.06 -0.12 0.08 -0.04 3.15 3.13 2gumC1 PHE 223 HB3 0.06 0.37 0.04 -0.04 3.06 3.49 2gumC1 PHE 223 HD2 0.07 0.03 -0.08 -0.04 7.28 7.26 2gumC1 PHE 223 HE2 0.04 -0.00 -0.13 -0.04 7.38 7.24 2gumC1 PHE 223 HZ 0.03 0.01 -0.11 -0.04 7.32 7.20 2gumC1 HIS 224 H 0.23 0.76 0.29 -0.55 8.41 9.15 2gumC1 HIS 224 HA 0.09 -0.04 0.36 -0.75 4.63 4.28 2gumC1 HIS 224 HB2 0.06 0.08 0.23 -0.04 3.26 3.59 2gumC1 HIS 224 HB3 0.05 0.03 0.22 -0.04 3.20 3.45 2gumC1 HIS 224 HD2 0.02 0.02 -0.03 -0.04 6.97 6.94 2gumC1 HIS 224 HE1 0.11 0.07 0.06 -0.04 7.75 7.95 2gumC1 ARG 225 H -0.31 0.61 0.43 -0.55 8.46 8.64 2gumC1 ARG 225 HA -1.42 0.00 0.38 -0.75 4.34 2.55 2gumC1 ARG 225 HB2 -0.35 0.19 0.01 -0.04 1.90 1.72 2gumC1 ARG 225 HB3 -0.68 -0.01 0.14 -0.04 1.80 1.21 2gumC1 ARG 225 HG2 -0.72 -0.02 0.02 -0.04 1.67 0.91 2gumC1 ARG 225 HG3 -1.00 -0.06 -0.26 -0.04 1.67 0.31 2gumC1 ARG 225 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.02 2gumC1 ARG 225 HD3 -0.16 0.03 -0.05 -0.04 3.22 3.00 2gumC1 ASP 226 H 0.01 0.50 -0.54 -0.55 8.40 7.82 2gumC1 ASP 226 HA 0.11 -0.03 0.26 -0.75 4.63 4.21 2gumC1 ASP 226 HB2 0.02 0.17 0.04 -0.04 2.71 2.91 2gumC1 ASP 226 HB3 0.04 -0.03 0.20 -0.04 2.70 2.86 2gumC1 ASP 227 H 0.05 0.32 -0.30 -0.55 8.40 7.92 2gumC1 ASP 227 HA -0.09 0.14 0.77 -0.75 4.63 4.69 2gumC1 ASP 227 HB2 -0.12 0.09 -0.22 -0.04 2.71 2.42 2gumC1 ASP 227 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.62 2gumC1 HIS 228 H -0.02 0.11 0.08 -0.55 8.41 8.03 2gumC1 HIS 228 HA 0.04 -0.02 0.36 -0.75 4.63 4.26 2gumC1 HIS 228 HB2 0.01 -0.01 0.09 -0.04 3.26 3.32 2gumC1 HIS 228 HB3 0.03 0.09 -0.07 -0.04 3.20 3.21 2gumC1 HIS 228 HD2 -0.09 -0.00 -0.08 -0.04 6.97 6.75 2gumC1 HIS 228 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69 2gumC1 GLU 229 H 0.25 0.06 0.13 -0.55 8.60 8.49 2gumC1 GLU 229 HA 0.17 0.03 0.34 -0.75 4.29 4.08 2gumC1 GLU 229 HB2 0.18 0.02 0.06 -0.04 2.09 2.31 2gumC1 GLU 229 HB3 0.11 -0.00 0.10 -0.04 1.99 2.16 2gumC1 GLU 229 HG2 0.05 0.02 -0.36 -0.04 2.34 2.00 2gumC1 GLU 229 HG3 0.04 -0.12 -0.08 -0.04 2.34 2.14 2gumC1 THR 230 H 0.09 0.15 0.26 -0.55 8.28 8.23 2gumC1 THR 230 HA 0.05 0.13 0.82 -0.75 4.39 4.63 2gumC1 THR 230 HB 0.04 0.06 0.02 -0.04 4.32 4.40 2gumC1 THR 230 HG23 0.07 0.07 -0.22 -0.04 1.22 1.10 2gumC1 ASP 231 H 0.02 0.14 0.12 -0.55 8.40 8.14 2gumC1 ASP 231 HA 0.00 0.11 0.53 -0.75 4.63 4.52 2gumC1 ASP 231 HB2 0.00 0.00 0.12 -0.04 2.71 2.79 2gumC1 ASP 231 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.63 2gumC1 MET 232 H -0.01 0.76 0.42 -0.55 8.47 9.10 2gumC1 MET 232 HA -0.00 0.16 1.07 -0.75 4.52 4.99 2gumC1 MET 232 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 2gumC1 MET 232 HB3 -0.02 0.10 0.04 -0.04 2.03 2.11 2gumC1 MET 232 HG2 0.02 0.04 -0.18 -0.04 2.63 2.47 2gumC1 MET 232 HG3 0.02 0.10 -0.09 -0.04 2.56 2.55 2gumC1 MET 232 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 2gumC1 GLU 233 H -0.01 0.12 0.18 -0.55 8.60 8.34 2gumC1 GLU 233 HA -0.02 0.12 0.59 -0.75 4.29 4.22 2gumC1 GLU 233 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 2gumC1 GLU 233 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.06 2gumC1 GLU 233 HG2 -0.01 0.23 -0.23 -0.04 2.34 2.29 2gumC1 GLU 233 HG3 -0.02 0.05 0.07 -0.04 2.34 2.40 2gumC1 LEU 234 H -0.04 0.41 0.33 -0.55 8.37 8.53 2gumC1 LEU 234 HA -0.02 0.13 0.52 -0.75 4.35 4.23 2gumC1 LEU 234 HB2 -0.08 0.12 0.09 -0.04 1.64 1.73 2gumC1 LEU 234 HB3 0.04 -0.06 -0.10 -0.04 1.64 1.49 2gumC1 LEU 234 HG -0.03 -0.01 -0.24 -0.04 1.64 1.32 2gumC1 LEU 234 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.61 2gumC1 LEU 234 HD23 0.05 -0.03 -0.35 -0.04 0.89 0.51 2gumC1 LYS 235 H -0.04 0.63 0.41 -0.55 8.42 8.86 2gumC1 LYS 235 HA 0.12 0.20 0.97 -0.75 4.32 4.86 2gumC1 LYS 235 HB2 -0.24 -0.03 0.02 -0.04 1.87 1.58 2gumC1 LYS 235 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2gumC1 LYS 235 HG2 -0.01 0.04 -0.15 -0.04 1.46 1.30 2gumC1 LYS 235 HG3 -0.06 0.13 -0.34 -0.04 1.46 1.15 2gumC1 LYS 235 HD2 -0.08 -0.02 -0.06 -0.04 1.69 1.49 2gumC1 LYS 235 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2gumC1 LYS 235 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2gumC1 LYS 235 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.98 2gumC1 PRO 236 HA -0.28 0.11 0.60 -0.51 4.44 4.36 2gumC1 PRO 236 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2gumC1 PRO 236 HB3 -0.05 0.02 0.14 -0.04 2.02 2.09 2gumC1 PRO 236 HG2 0.10 0.00 0.11 -0.04 2.03 2.20 2gumC1 PRO 236 HG3 0.28 0.05 0.10 -0.04 2.03 2.42 2gumC1 PRO 236 HD2 0.07 0.07 0.21 -0.04 3.68 3.99 2gumC1 PRO 236 HD3 0.16 0.18 0.27 -0.04 3.65 4.22 2gumC1 ALA 237 H -0.34 0.61 0.39 -0.55 8.40 8.51 2gumC1 ALA 237 HA 0.12 -0.01 0.40 -0.75 4.34 4.10 2gumC1 ALA 237 HB3 -0.17 -0.04 -0.04 -0.04 1.41 1.11 2gumC1 ASN 238 H -0.07 0.04 0.11 -0.55 8.53 8.06 2gumC1 ASN 238 HA -0.01 0.01 0.39 -0.75 4.76 4.38 2gumC1 ASN 238 HB2 -0.06 -0.00 0.05 -0.04 2.88 2.82 2gumC1 ASN 238 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 2gumC1 ASN 238 HD21 -0.05 0.01 0.03 -0.04 7.03 6.97 2gumC1 ASN 238 HD22 -0.09 -0.00 0.04 -0.04 7.74 7.64 2gumC1 ALA 239 H -0.03 0.02 0.16 -0.55 8.40 8.01 2gumC1 ALA 239 HA -0.07 0.10 0.40 -0.75 4.34 4.02 2gumC1 ALA 239 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 2gumC1 ALA 240 H -0.06 0.25 0.14 -0.55 8.40 8.18 2gumC1 ALA 240 HA -0.04 0.01 0.60 -0.75 4.34 4.15 2gumC1 ALA 240 HB3 -0.06 0.05 -0.09 -0.04 1.41 1.26 2gumC1 THR 241 H -0.04 0.10 0.10 -0.55 8.28 7.89 2gumC1 THR 241 HA -0.04 0.01 0.39 -0.75 4.39 4.01 2gumC1 THR 241 HB -0.03 0.00 0.05 -0.04 4.32 4.31 2gumC1 THR 241 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 2gumC1 ARG 242 H -0.04 0.07 0.19 -0.55 8.46 8.13 2gumC1 ARG 242 HA -0.04 -0.00 0.36 -0.75 4.34 3.91 2gumC1 ARG 242 HB2 -0.04 0.11 -0.11 -0.04 1.90 1.82 2gumC1 ARG 242 HB3 -0.04 -0.00 0.20 -0.04 1.80 1.92 2gumC1 ARG 242 HG2 -0.03 0.01 0.07 -0.04 1.67 1.68 2gumC1 ARG 242 HG3 -0.03 -0.08 -0.05 -0.04 1.67 1.47 2gumC1 ARG 242 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 2gumC1 ARG 242 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2gumC1 THR 243 H -0.06 0.21 -0.05 -0.55 8.28 7.83 2gumC1 THR 243 HA -0.07 0.11 0.95 -0.75 4.39 4.62 2gumC1 THR 243 HB -0.09 -0.05 0.04 -0.04 4.32 4.18 2gumC1 THR 243 HG23 -0.06 0.09 -0.30 -0.04 1.22 0.90 2gumC1 SER 244 H -0.08 0.06 0.13 -0.55 8.46 8.03 2gumC1 SER 244 HA -0.08 0.02 0.44 -0.75 4.49 4.12 2gumC1 SER 244 HB2 -0.06 0.02 0.23 -0.04 3.95 4.10 2gumC1 SER 244 HB3 -0.07 -0.13 0.17 -0.04 3.93 3.86 2gumC1 ARG 245 H -0.11 0.07 0.24 -0.55 8.46 8.10 2gumC1 ARG 245 HA -0.38 0.19 0.77 -0.75 4.34 4.17 2gumC1 ARG 245 HB2 -0.17 -0.06 0.16 -0.04 1.90 1.78 2gumC1 ARG 245 HB3 -0.81 0.06 0.10 -0.04 1.80 1.10 2gumC1 ARG 245 HG2 -0.15 0.07 -0.00 -0.04 1.67 1.55 2gumC1 ARG 245 HG3 -0.05 -0.06 0.10 -0.04 1.67 1.62 2gumC1 ARG 245 HD2 -0.01 0.03 0.04 -0.04 3.22 3.23 2gumC1 ARG 245 HD3 0.03 -0.01 0.03 -0.04 3.22 3.22 2gumC1 GLY 246 H -0.81 0.25 0.32 -0.55 8.43 7.64 2gumC1 GLY 246 HA2 -0.29 0.32 1.09 -0.51 4.01 4.61 2gumC1 GLY 246 HA3 -0.28 -0.01 0.34 -0.51 4.01 3.55 2gumC1 TRP 247 H 0.23 0.54 0.44 -0.55 7.97 8.63 2gumC1 TRP 247 HA 0.10 0.30 0.95 -0.75 4.62 5.22 2gumC1 TRP 247 HB2 -0.01 -0.07 0.04 -0.04 3.23 3.15 2gumC1 TRP 247 HB3 -0.01 0.03 -0.03 -0.04 3.23 3.17 2gumC1 TRP 247 HD1 -0.01 -0.04 -0.54 -0.04 7.22 6.60 2gumC1 TRP 247 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 2gumC1 TRP 247 HE3 -0.03 0.27 -0.07 -0.04 7.59 7.72 2gumC1 TRP 247 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.36 2gumC1 TRP 247 HZ3 -0.03 -0.06 -0.17 -0.04 7.13 6.83 2gumC1 TRP 247 HH2 0.00 -0.02 -0.05 -0.04 7.19 7.07 2gumC1 HIS 248 H 0.10 0.56 0.35 -0.55 8.41 8.87 2gumC1 HIS 248 HA 0.02 0.63 0.99 -0.75 4.63 5.52 2gumC1 HIS 248 HB2 -0.01 -0.16 0.14 -0.04 3.26 3.19 2gumC1 HIS 248 HB3 -0.01 -0.01 -0.09 -0.04 3.20 3.05 2gumC1 HIS 248 HD2 -0.01 -0.04 -0.16 -0.04 6.97 6.71 2gumC1 HIS 248 HE1 0.01 -0.07 -0.21 -0.04 7.75 7.44 2gumC1 THR 249 H 0.04 0.04 0.26 -0.55 8.28 8.07 2gumC1 THR 249 HA -0.11 0.36 0.98 -0.75 4.39 4.88 2gumC1 THR 249 HB -0.07 -0.00 -0.01 -0.04 4.32 4.20 2gumC1 THR 249 HG23 -0.03 0.04 -0.30 -0.04 1.22 0.89 2gumC1 THR 250 H 0.07 0.02 0.20 -0.55 8.28 8.02 2gumC1 THR 250 HA 0.04 0.25 1.06 -0.75 4.39 4.99 2gumC1 THR 250 HB 0.00 -0.01 -0.05 -0.04 4.32 4.21 2gumC1 THR 250 HG23 0.20 -0.03 0.05 -0.04 1.22 1.40 2gumC1 ASP 251 H 0.11 0.05 0.17 -0.55 8.40 8.18 2gumC1 ASP 251 HA 0.14 0.21 0.86 -0.75 4.63 5.09 2gumC1 ASP 251 HB2 0.09 -0.03 0.06 -0.04 2.71 2.79 2gumC1 ASP 251 HB3 0.10 0.01 0.02 -0.04 2.70 2.79 2gumC1 LEU 252 H 0.12 -0.02 0.12 -0.55 8.37 8.04 2gumC1 LEU 252 HA 0.09 0.21 0.82 -0.75 4.35 4.71 2gumC1 LEU 252 HB2 0.13 -0.02 -0.02 -0.04 1.64 1.69 2gumC1 LEU 252 HB3 0.10 0.08 0.03 -0.04 1.64 1.81 2gumC1 LEU 252 HG 0.09 -0.10 -0.03 -0.04 1.64 1.56 2gumC1 LEU 252 HD13 0.08 0.01 -0.01 -0.04 0.93 0.96 2gumC1 LEU 252 HD23 0.06 0.03 -0.09 -0.04 0.89 0.86 2gumC1 LYS 253 H 0.10 0.16 0.11 -0.55 8.42 8.23 2gumC1 LYS 253 HA 0.16 0.08 0.62 -0.75 4.32 4.44 2gumC1 LYS 253 HB2 0.09 -0.02 0.06 -0.04 1.87 1.97 2gumC1 LYS 253 HB3 0.10 0.05 -0.10 -0.04 1.79 1.79 2gumC1 LYS 253 HG2 0.06 0.01 -0.09 -0.04 1.46 1.40 2gumC1 LYS 253 HG3 0.03 0.01 -0.06 -0.04 1.46 1.41 2gumC1 LYS 253 HD2 0.05 -0.00 -0.08 -0.04 1.69 1.62 2gumC1 LYS 253 HD3 0.11 -0.00 -0.08 -0.04 1.68 1.66 2gumC1 LYS 253 HE2 0.05 -0.01 -0.14 -0.04 2.99 2.85 2gumC1 LYS 253 HE3 0.05 0.05 -0.19 -0.04 2.99 2.86 2gumC1 TYR 254 H 0.27 0.10 0.05 -0.55 8.29 8.16 2gumC1 TYR 254 HA 0.06 0.14 0.67 -0.75 4.56 4.67 2gumC1 TYR 254 HB2 -0.09 -0.01 0.06 -0.04 3.06 2.99 2gumC1 TYR 254 HB3 0.02 0.04 -0.04 -0.04 2.98 2.96 2gumC1 TYR 254 HD2 0.02 -0.08 -0.07 -0.04 7.15 6.98 2gumC1 TYR 254 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 2gumC1 ASN 255 H -0.48 0.24 0.13 -0.55 8.53 7.87 2gumC1 ASN 255 HA -0.18 0.16 0.83 -0.75 4.76 4.81 2gumC1 ASN 255 HB2 -0.07 -0.01 -0.03 -0.04 2.88 2.73 2gumC1 ASN 255 HB3 -0.04 0.05 -0.07 -0.04 2.79 2.69 2gumC1 ASN 255 HD21 0.25 -0.04 -0.18 -0.04 7.03 7.02 2gumC1 ASN 255 HD22 0.09 0.02 -0.12 -0.04 7.74 7.68 2gumC1 PRO 256 HA -0.01 0.04 0.28 -0.51 4.44 4.24 2gumC1 PRO 256 HB2 0.39 0.03 -0.20 -0.04 2.28 2.46 2gumC1 PRO 256 HB3 0.18 0.05 -0.11 -0.04 2.02 2.10 2gumC1 PRO 256 HG2 0.04 0.20 -0.52 -0.04 2.03 1.70 2gumC1 PRO 256 HG3 0.11 -0.01 -1.01 -0.04 2.03 1.07 2gumC1 PRO 256 HD2 -0.01 0.07 -0.02 -0.04 3.68 3.68 2gumC1 PRO 256 HD3 -0.01 0.10 0.09 -0.04 3.65 3.79 2gumC1 SER 257 H 0.03 0.09 0.13 -0.55 8.46 8.16 2gumC1 SER 257 HA -0.10 0.05 0.53 -0.75 4.49 4.21 2gumC1 SER 257 HB2 -0.10 0.02 0.06 -0.04 3.95 3.89 2gumC1 SER 257 HB3 0.00 0.00 0.12 -0.04 3.93 4.02 2gumC1 ARG 258 H -0.33 0.06 0.12 -0.55 8.46 7.76 2gumC1 ARG 258 HA -2.30 0.00 0.27 -0.75 4.34 1.57 2gumC1 ARG 258 HB2 -0.33 0.00 0.12 -0.04 1.90 1.65 2gumC1 ARG 258 HB3 -0.34 -0.01 0.03 -0.04 1.80 1.44 2gumC1 ARG 258 HG2 -0.38 -0.01 -0.03 -0.04 1.67 1.21 2gumC1 ARG 258 HG3 -0.20 0.01 -0.04 -0.04 1.67 1.40 2gumC1 ARG 258 HD2 -0.29 -0.03 -0.24 -0.04 3.22 2.63 2gumC1 ARG 258 HD3 -0.43 -0.10 -0.16 -0.04 3.22 2.49 2gumC1 VAL 259 H -1.29 0.14 -0.03 -0.55 8.24 6.50 2gumC1 VAL 259 HA -0.26 0.04 0.54 -0.75 4.13 3.70 2gumC1 VAL 259 HB -0.15 -0.03 0.06 -0.04 2.12 1.95 2gumC1 VAL 259 HG13 -0.35 0.02 -0.07 -0.04 0.97 0.52 2gumC1 VAL 259 HG23 -0.27 0.06 -0.28 -0.04 0.95 0.43 2gumC1 GLU 260 H -0.14 0.09 0.05 -0.55 8.60 8.05 2gumC1 GLU 260 HA -0.18 0.19 0.41 -0.75 4.29 3.96 2gumC1 GLU 260 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.08 2gumC1 GLU 260 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2gumC1 GLU 260 HG2 -0.08 -0.03 -0.11 -0.04 2.34 2.08 2gumC1 GLU 260 HG3 -0.14 0.17 -0.10 -0.04 2.34 2.23 2gumC1 ALA 261 H -0.52 0.49 0.30 -0.55 8.40 8.12 2gumC1 ALA 261 HA -0.51 -0.05 0.34 -0.75 4.34 3.37 2gumC1 ALA 261 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 2gumC1 PHE 262 H -0.46 0.17 0.08 -0.55 8.34 7.58 2gumC1 PHE 262 HA 0.14 0.06 0.70 -0.75 4.62 4.77 2gumC1 PHE 262 HB2 -0.02 0.33 -0.10 -0.04 3.15 3.32 2gumC1 PHE 262 HB3 0.09 0.02 -0.09 -0.04 3.06 3.04 2gumC1 PHE 262 HD2 0.04 0.19 -0.11 -0.04 7.28 7.36 2gumC1 PHE 262 HE2 0.04 -0.06 0.02 -0.04 7.38 7.33 2gumC1 PHE 262 HZ 0.04 -0.07 0.02 -0.04 7.32 7.27 2gumC1 HIS 263 H 0.46 0.17 0.18 -0.55 8.41 8.67 2gumC1 HIS 263 HA 0.21 0.14 0.73 -0.75 4.63 4.95 2gumC1 HIS 263 HB2 0.22 -0.00 0.14 -0.04 3.26 3.59 2gumC1 HIS 263 HB3 0.04 0.01 -0.04 -0.04 3.20 3.17 2gumC1 HIS 263 HD2 0.15 0.02 -0.02 -0.04 6.97 7.08 2gumC1 HIS 263 HE1 -0.18 0.01 -0.05 -0.04 7.75 7.49 2gumC1 ARG 264 H -0.03 0.45 0.34 -0.55 8.46 8.66 2gumC1 ARG 264 HA 0.21 0.15 0.86 -0.75 4.34 4.81 2gumC1 ARG 264 HB2 0.34 0.00 -0.01 -0.04 1.90 2.19 2gumC1 ARG 264 HB3 0.20 -0.00 0.07 -0.04 1.80 2.03 2gumC1 ARG 264 HG2 0.21 0.15 -0.19 -0.04 1.67 1.80 2gumC1 ARG 264 HG3 0.37 0.01 -0.47 -0.04 1.67 1.53 2gumC1 ARG 264 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.05 2gumC1 ARG 264 HD3 0.11 0.20 -0.11 -0.04 3.22 3.38 2gumC1 TYR 265 H 0.34 0.21 0.22 -0.55 8.29 8.51 2gumC1 TYR 265 HA 0.13 0.52 1.22 -0.75 4.56 5.68 2gumC1 TYR 265 HB2 0.12 -0.03 0.08 -0.04 3.06 3.19 2gumC1 TYR 265 HB3 0.13 0.02 0.02 -0.04 2.98 3.12 2gumC1 TYR 265 HD2 0.12 0.03 -0.11 -0.04 7.15 7.14 2gumC1 TYR 265 HE2 0.09 0.01 -0.11 -0.04 6.85 6.79 2gumC1 GLY 266 H 0.23 0.42 0.35 -0.55 8.43 8.88 2gumC1 GLY 266 HA2 0.35 0.15 0.80 -0.51 4.01 4.80 2gumC1 GLY 266 HA3 0.08 0.03 0.16 -0.51 4.01 3.77 2gumC1 THR 267 H 0.41 0.15 0.12 -0.55 8.28 8.42 2gumC1 THR 267 HA 0.25 0.43 1.29 -0.75 4.39 5.61 2gumC1 THR 267 HB 0.21 0.12 0.18 -0.04 4.32 4.79 2gumC1 THR 267 HG23 0.22 -0.05 -0.22 -0.04 1.22 1.12 2gumC1 THR 268 H 0.22 0.73 0.43 -0.55 8.28 9.11 2gumC1 THR 268 HA 0.41 0.05 1.05 -0.75 4.39 5.14 2gumC1 THR 268 HB 0.18 0.02 0.18 -0.04 4.32 4.67 2gumC1 THR 268 HG23 0.26 0.03 -0.09 -0.04 1.22 1.37 2gumC1 VAL 269 H 0.66 0.18 0.11 -0.55 8.24 8.65 2gumC1 VAL 269 HA 0.10 0.38 0.98 -0.75 4.13 4.83 2gumC1 VAL 269 HB 0.11 -0.02 0.03 -0.04 2.12 2.20 2gumC1 VAL 269 HG13 0.03 -0.01 -0.42 -0.04 0.97 0.53 2gumC1 VAL 269 HG23 0.14 0.00 -0.49 -0.04 0.95 0.57 2gumC1 ASN 270 H 0.04 0.68 0.15 -0.55 8.53 8.85 2gumC1 ASN 270 HA -0.07 0.11 1.06 -0.75 4.76 5.11 2gumC1 ASN 270 HB2 0.03 0.02 -0.06 -0.04 2.88 2.82 2gumC1 ASN 270 HB3 0.04 -0.02 0.17 -0.04 2.79 2.94 2gumC1 ASN 270 HD21 0.05 0.06 -0.00 -0.04 7.03 7.11 2gumC1 ASN 270 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 2gumC1 CYS 271 H -0.04 0.16 0.11 -0.55 8.50 8.19 2gumC1 CYS 271 HA -0.03 0.10 0.61 -0.75 4.58 4.51 2gumC1 CYS 271 HB2 -0.02 0.07 0.02 -0.04 2.97 2.99 2gumC1 CYS 271 HB3 -0.01 -0.04 0.06 -0.04 2.97 2.93 2gumC1 ILE 272 H -0.21 0.73 0.53 -0.55 8.25 8.75 2gumC1 ILE 272 HA -0.03 0.42 1.26 -0.75 4.18 5.08 2gumC1 ILE 272 HB -0.90 -0.05 0.08 -0.04 1.89 0.98 2gumC1 ILE 272 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2gumC1 ILE 272 HG13 -0.06 0.05 -0.34 -0.04 1.21 0.81 2gumC1 ILE 272 HG23 -0.19 -0.01 -0.17 -0.04 0.93 0.52 2gumC1 ILE 272 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 2gumC1 VAL 273 H 0.09 0.73 0.39 -0.55 8.24 8.90 2gumC1 VAL 273 HA -0.11 0.39 1.15 -0.75 4.13 4.81 2gumC1 VAL 273 HB 0.30 -0.05 0.12 -0.04 2.12 2.45 2gumC1 VAL 273 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.77 2gumC1 VAL 273 HG23 0.14 -0.00 -0.19 -0.04 0.95 0.86 2gumC1 GLU 274 H -0.10 0.46 0.32 -0.55 8.60 8.74 2gumC1 GLU 274 HA 0.08 0.31 1.32 -0.75 4.29 5.25 2gumC1 GLU 274 HB2 0.01 -0.09 0.04 -0.04 2.09 2.01 2gumC1 GLU 274 HB3 -0.03 0.06 -0.16 -0.04 1.99 1.82 2gumC1 GLU 274 HG2 -0.08 0.09 -0.03 -0.04 2.34 2.28 2gumC1 GLU 274 HG3 -0.03 -0.06 -0.28 -0.04 2.34 1.92 2gumC1 GLU 275 H 0.08 0.69 0.37 -0.55 8.60 9.19 2gumC1 GLU 275 HA 0.06 0.15 0.86 -0.75 4.29 4.60 2gumC1 GLU 275 HB2 0.06 -0.13 0.31 -0.04 2.09 2.29 2gumC1 GLU 275 HB3 0.08 0.01 0.15 -0.04 1.99 2.19 2gumC1 GLU 275 HG2 0.22 0.03 0.03 -0.04 2.34 2.58 2gumC1 GLU 275 HG3 0.59 0.02 0.03 -0.04 2.34 2.94 2gumC1 VAL 276 H -0.03 0.84 0.47 -0.55 8.24 8.97 2gumC1 VAL 276 HA -0.07 0.15 0.90 -0.75 4.13 4.35 2gumC1 VAL 276 HB -0.11 -0.15 0.16 -0.04 2.12 1.97 2gumC1 VAL 276 HG13 -0.08 0.02 -0.34 -0.04 0.97 0.53 2gumC1 VAL 276 HG23 -0.11 0.01 -0.19 -0.04 0.95 0.62 2gumC1 ASP 277 H -0.12 0.09 0.24 -0.55 8.40 8.06 2gumC1 ASP 277 HA -0.20 0.16 0.78 -0.75 4.63 4.62 2gumC1 ASP 277 HB2 -0.14 -0.06 0.13 -0.04 2.71 2.61 2gumC1 ASP 277 HB3 -0.17 0.11 0.04 -0.04 2.70 2.64 2gumC1 ALA 278 H -0.51 0.65 0.46 -0.55 8.40 8.45 2gumC1 ALA 278 HA -0.34 0.30 1.08 -0.75 4.34 4.62 2gumC1 ALA 278 HB3 -1.39 -0.01 -0.05 -0.04 1.41 -0.08 2gumC1 ARG 279 H -0.17 0.49 0.38 -0.55 8.46 8.61 2gumC1 ARG 279 HA -0.09 0.50 1.04 -0.75 4.34 5.03 2gumC1 ARG 279 HB2 -0.09 -0.08 -0.01 -0.04 1.90 1.67 2gumC1 ARG 279 HB3 -0.03 -0.00 -0.01 -0.04 1.80 1.72 2gumC1 ARG 279 HG2 -0.10 0.07 -0.14 -0.04 1.67 1.45 2gumC1 ARG 279 HG3 -0.17 -0.11 -0.78 -0.04 1.67 0.56 2gumC1 ARG 279 HD2 -0.10 -0.02 -0.15 -0.04 3.22 2.91 2gumC1 ARG 279 HD3 -0.12 -0.02 -0.18 -0.04 3.22 2.86 2gumC1 SER 280 H 0.21 0.55 0.33 -0.55 8.46 8.99 2gumC1 SER 280 HA 0.18 0.09 0.94 -0.75 4.49 4.94 2gumC1 SER 280 HB2 0.37 0.02 -0.14 -0.04 3.95 4.16 2gumC1 SER 280 HB3 0.53 -0.04 0.04 -0.04 3.93 4.41 2gumC1 VAL 281 H 0.07 0.22 0.20 -0.55 8.24 8.18 2gumC1 VAL 281 HA 0.06 0.18 1.06 -0.75 4.13 4.68 2gumC1 VAL 281 HB -0.00 0.05 0.09 -0.04 2.12 2.22 2gumC1 VAL 281 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 2gumC1 VAL 281 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 2gumC1 TYR 282 H -0.27 0.18 0.13 -0.55 8.29 7.78 2gumC1 TYR 282 HA -1.49 0.01 0.27 -0.75 4.56 2.59 2gumC1 TYR 282 HB2 -0.21 0.07 0.11 -0.04 3.06 3.00 2gumC1 TYR 282 HB3 -0.17 0.02 0.09 -0.04 2.98 2.88 2gumC1 TYR 282 HD2 0.09 0.01 -0.17 -0.04 7.15 7.04 2gumC1 TYR 282 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 2gumC1 PRO 283 HA -1.43 0.06 0.31 -0.51 4.44 2.88 2gumC1 PRO 283 HB2 -0.32 0.04 0.08 -0.04 2.28 2.04 2gumC1 PRO 283 HB3 -0.72 0.05 0.09 -0.04 2.02 1.39 2gumC1 PRO 283 HG2 -0.16 -0.10 0.01 -0.04 2.03 1.74 2gumC1 PRO 283 HG3 -0.16 0.06 0.07 -0.04 2.03 1.96 2gumC1 PRO 283 HD2 -0.11 0.13 0.46 -0.04 3.68 4.12 2gumC1 PRO 283 HD3 -0.10 0.10 0.07 -0.04 3.65 3.68 2gumC1 TYR 284 H -0.34 0.53 0.09 -0.55 8.29 8.02 2gumC1 TYR 284 HA 0.12 0.17 0.28 -0.75 4.56 4.37 2gumC1 TYR 284 HB2 0.17 0.20 0.23 -0.04 3.06 3.62 2gumC1 TYR 284 HB3 0.24 -0.03 0.14 -0.04 2.98 3.30 2gumC1 TYR 284 HD2 0.09 0.11 -0.34 -0.04 7.15 6.98 2gumC1 TYR 284 HE2 0.27 0.07 -0.08 -0.04 6.85 7.07 2gumC1 ASP 285 H 0.02 0.12 -0.08 -0.55 8.40 7.91 2gumC1 ASP 285 HA 0.20 0.07 0.54 -0.75 4.63 4.69 2gumC1 ASP 285 HB2 -0.20 -0.02 0.08 -0.04 2.71 2.54 2gumC1 ASP 285 HB3 -0.03 0.02 -0.00 -0.04 2.70 2.65 2gumC1 GLU 286 H 0.17 0.18 -0.35 -0.55 8.60 8.06 2gumC1 GLU 286 HA 0.16 0.26 0.32 -0.75 4.29 4.27 2gumC1 GLU 286 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 2gumC1 GLU 286 HB3 0.16 0.10 -0.28 -0.04 1.99 1.92 2gumC1 GLU 286 HG2 0.10 -0.12 -0.17 -0.04 2.34 2.10 2gumC1 GLU 286 HG3 0.14 0.03 -0.30 -0.04 2.34 2.17 2gumC1 PHE 287 H -0.32 0.58 0.36 -0.55 8.34 8.41 2gumC1 PHE 287 HA -0.05 0.09 0.77 -0.75 4.62 4.67 2gumC1 PHE 287 HB2 -0.03 0.15 0.10 -0.04 3.15 3.33 2gumC1 PHE 287 HB3 0.06 0.00 -0.20 -0.04 3.06 2.88 2gumC1 PHE 287 HD2 -0.16 0.10 -0.25 -0.04 7.28 6.92 2gumC1 PHE 287 HE2 -0.36 -0.01 -0.26 -0.04 7.38 6.71 2gumC1 PHE 287 HZ -0.73 -0.03 -0.18 -0.04 7.32 6.33 2gumC1 VAL 288 H -0.00 0.62 0.41 -0.55 8.24 8.72 2gumC1 VAL 288 HA -0.43 0.24 1.08 -0.75 4.13 4.26 2gumC1 VAL 288 HB -0.50 0.05 -0.07 -0.04 2.12 1.57 2gumC1 VAL 288 HG13 -1.39 -0.03 -0.21 -0.04 0.97 -0.69 2gumC1 VAL 288 HG23 -0.24 0.02 -0.08 -0.04 0.95 0.61 2gumC1 LEU 289 H -0.22 0.46 0.20 -0.55 8.37 8.26 2gumC1 LEU 289 HA -0.16 0.34 0.90 -0.75 4.35 4.68 2gumC1 LEU 289 HB2 -0.20 -0.12 0.06 -0.04 1.64 1.33 2gumC1 LEU 289 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.46 2gumC1 LEU 289 HG -0.05 0.07 -0.17 -0.04 1.64 1.44 2gumC1 LEU 289 HD13 -0.21 -0.01 -0.15 -0.04 0.93 0.52 2gumC1 LEU 289 HD23 0.03 0.03 -0.23 -0.04 0.89 0.69 2gumC1 ALA 290 H -0.15 0.31 0.22 -0.55 8.40 8.23 2gumC1 ALA 290 HA -0.13 0.10 0.37 -0.75 4.34 3.93 2gumC1 ALA 290 HB3 -0.11 0.00 0.17 -0.04 1.41 1.44 2gumC1 THR 291 H -0.16 -0.01 -0.54 -0.55 8.28 7.03 2gumC1 THR 291 HA -0.11 0.18 0.49 -0.75 4.39 4.20 2gumC1 THR 291 HB -0.16 0.05 0.06 -0.04 4.32 4.23 2gumC1 THR 291 HG23 -0.14 0.01 -0.06 -0.04 1.22 0.98 2gumC1 GLY 292 H -0.15 0.57 -0.30 -0.55 8.43 8.01 2gumC1 GLY 292 HA2 -0.12 0.03 0.24 -0.51 4.01 3.65 2gumC1 GLY 292 HA3 -0.07 0.15 0.62 -0.51 4.01 4.20 2gumC1 ASP 293 H -0.13 -0.05 -0.40 -0.55 8.40 7.27 2gumC1 ASP 293 HA 0.06 0.09 0.48 -0.75 4.63 4.51 2gumC1 ASP 293 HB2 -0.21 -0.12 0.02 -0.04 2.71 2.36 2gumC1 ASP 293 HB3 0.17 0.09 -0.13 -0.04 2.70 2.80 2gumC1 PHE 294 H 0.22 0.13 0.22 -0.55 8.34 8.35 2gumC1 PHE 294 HA -0.26 0.18 0.75 -0.75 4.62 4.52 2gumC1 PHE 294 HB2 -0.13 -0.03 0.15 -0.04 3.15 3.10 2gumC1 PHE 294 HB3 -0.93 -0.03 -0.07 -0.04 3.06 1.98 2gumC1 PHE 294 HD2 -0.24 0.04 -0.04 -0.04 7.28 7.00 2gumC1 PHE 294 HE2 -0.06 -0.00 -0.07 -0.04 7.38 7.20 2gumC1 PHE 294 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.16 2gumC1 VAL 295 H -0.52 0.86 0.33 -0.55 8.24 8.36 2gumC1 VAL 295 HA -0.13 0.10 0.83 -0.75 4.13 4.17 2gumC1 VAL 295 HB -1.91 0.05 0.10 -0.04 2.12 0.32 2gumC1 VAL 295 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.43 2gumC1 VAL 295 HG23 -0.11 0.01 -0.28 -0.04 0.95 0.53 2gumC1 TYR 296 H 0.29 0.17 -0.01 -0.55 8.29 8.20 2gumC1 TYR 296 HA 0.10 0.14 0.61 -0.75 4.56 4.66 2gumC1 TYR 296 HB2 -0.13 -0.03 0.18 -0.04 3.06 3.03 2gumC1 TYR 296 HB3 0.05 0.05 0.15 -0.04 2.98 3.19 2gumC1 TYR 296 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 2gumC1 TYR 296 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.69 2gumC1 MET 297 H 0.05 0.61 -0.08 -0.55 8.47 8.50 2gumC1 MET 297 HA 0.17 0.10 0.64 -0.75 4.52 4.68 2gumC1 MET 297 HB2 0.26 -0.11 -0.16 -0.04 2.15 2.10 2gumC1 MET 297 HB3 0.25 -0.03 -0.17 -0.04 2.03 2.04 2gumC1 MET 297 HG2 0.33 0.28 -0.20 -0.04 2.63 3.00 2gumC1 MET 297 HG3 -0.14 0.06 0.13 -0.04 2.56 2.57 2gumC1 MET 297 HE3 -0.18 -0.03 -0.07 -0.04 2.10 1.78 2gumC1 SER 298 H 0.23 0.49 0.06 -0.55 8.46 8.69 2gumC1 SER 298 HA 0.26 0.20 0.30 -0.75 4.49 4.50 2gumC1 SER 298 HB2 0.30 -0.09 0.21 -0.04 3.95 4.32 2gumC1 SER 298 HB3 0.35 -0.01 0.14 -0.04 3.93 4.37 2gumC1 PRO 299 HA -0.35 0.08 0.33 -0.51 4.44 3.99 2gumC1 PRO 299 HB2 -1.45 0.02 -0.09 -0.04 2.28 0.72 2gumC1 PRO 299 HB3 -1.45 0.03 -0.02 -0.04 2.02 0.54 2gumC1 PRO 299 HG2 -0.07 -0.00 -0.06 -0.04 2.03 1.86 2gumC1 PRO 299 HG3 -0.14 0.03 -0.11 -0.04 2.03 1.77 2gumC1 PRO 299 HD2 -0.11 0.14 0.20 -0.04 3.68 3.87 2gumC1 PRO 299 HD3 0.22 0.13 0.05 -0.04 3.65 4.00 2gumC1 PHE 300 H -0.01 -0.01 -0.59 -0.55 8.34 7.17 2gumC1 PHE 300 HA 0.12 0.26 0.78 -0.75 4.62 5.02 2gumC1 PHE 300 HB2 0.08 -0.02 0.02 -0.04 3.15 3.19 2gumC1 PHE 300 HB3 0.02 -0.09 0.16 -0.04 3.06 3.11 2gumC1 PHE 300 HD2 -0.24 0.21 -0.04 -0.04 7.28 7.17 2gumC1 PHE 300 HE2 -0.59 0.02 -0.11 -0.04 7.38 6.67 2gumC1 PHE 300 HZ -1.58 -0.00 -0.11 -0.04 7.32 5.59 2gumC1 TYR 301 H 0.47 0.46 -0.29 -0.55 8.29 8.38 2gumC1 TYR 301 HA 0.14 0.12 0.39 -0.75 4.56 4.45 2gumC1 TYR 301 HB2 0.11 -0.00 0.11 -0.04 3.06 3.23 2gumC1 TYR 301 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.90 2gumC1 TYR 301 HD2 -0.65 -0.05 -0.28 -0.04 7.15 6.13 2gumC1 TYR 301 HE2 -0.33 0.12 -0.09 -0.04 6.85 6.51 2gumC1 GLY 302 H -1.03 0.31 -0.13 -0.55 8.43 7.03 2gumC1 GLY 302 HA2 -0.59 0.06 0.21 -0.51 4.01 3.18 2gumC1 GLY 302 HA3 -0.67 0.07 0.31 -0.51 4.01 3.21 2gumC1 TYR 303 H -0.45 0.07 0.09 -0.55 8.29 7.45 2gumC1 TYR 303 HA -0.16 0.20 0.87 -0.75 4.56 4.71 2gumC1 TYR 303 HB2 -0.19 -0.03 0.09 -0.04 3.06 2.89 2gumC1 TYR 303 HB3 -0.13 0.02 -0.01 -0.04 2.98 2.81 2gumC1 TYR 303 HD2 -0.09 0.05 -0.06 -0.04 7.15 7.01 2gumC1 TYR 303 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 2gumC1 ARG 304 H -0.37 0.03 0.08 -0.55 8.46 7.65 2gumC1 ARG 304 HA -0.09 0.01 0.40 -0.75 4.34 3.90 2gumC1 ARG 304 HB2 -0.61 0.07 0.05 -0.04 1.90 1.36 2gumC1 ARG 304 HB3 -0.15 0.05 0.04 -0.04 1.80 1.69 2gumC1 ARG 304 HG2 -0.18 0.03 0.04 -0.04 1.67 1.52 2gumC1 ARG 304 HG3 -0.46 -0.15 0.12 -0.04 1.67 1.14 2gumC1 ARG 304 HD2 -0.26 -0.01 -0.00 -0.04 3.22 2.90 2gumC1 ARG 304 HD3 -0.82 0.06 -0.01 -0.04 3.22 2.40 2gumC1 GLU 305 H -0.01 0.10 0.18 -0.55 8.60 8.33 2gumC1 GLU 305 HA 0.06 -0.02 0.45 -0.75 4.29 4.03 2gumC1 GLU 305 HB2 0.08 0.05 -0.01 -0.04 2.09 2.17 2gumC1 GLU 305 HB3 0.05 0.04 0.04 -0.04 1.99 2.08 2gumC1 GLU 305 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2gumC1 GLU 305 HG3 0.02 -0.01 0.12 -0.04 2.34 2.44 2gumC1 GLY 306 H 0.17 0.12 0.06 -0.55 8.43 8.23 2gumC1 GLY 306 HA2 -0.23 0.01 0.32 -0.51 4.01 3.61 2gumC1 GLY 306 HA3 -0.05 0.09 0.32 -0.51 4.01 3.86 2gumC1 SER 307 H 0.02 0.43 -0.93 -0.55 8.46 7.43 2gumC1 SER 307 HA 0.07 0.07 0.35 -0.75 4.49 4.23 2gumC1 SER 307 HB2 -0.20 -0.16 -0.72 -0.04 3.95 2.83 2gumC1 SER 307 HB3 -0.19 -0.05 -0.25 -0.04 3.93 3.40 2gumC1 HIS 308 H 0.11 0.05 -0.37 -0.55 8.41 7.66 2gumC1 HIS 308 HA -0.58 0.08 0.37 -0.75 4.63 3.74 2gumC1 HIS 308 HB2 0.01 -0.00 0.10 -0.04 3.26 3.33 2gumC1 HIS 308 HB3 -0.05 0.04 0.15 -0.04 3.20 3.30 2gumC1 HIS 308 HD2 0.02 0.03 -0.13 -0.04 6.97 6.84 2gumC1 HIS 308 HE1 -0.01 -0.17 0.04 -0.04 7.75 7.56 2gumC1 THR 309 H -0.35 0.43 -0.82 -0.55 8.28 6.99 2gumC1 THR 309 HA -0.06 0.01 0.48 -0.75 4.39 4.07 2gumC1 THR 309 HB -0.08 0.03 0.05 -0.04 4.32 4.28 2gumC1 THR 309 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.13 2gumC1 GLU 310 H 0.05 0.52 0.00 -0.55 8.60 8.63 2gumC1 GLU 310 HA 0.17 -0.05 0.36 -0.75 4.29 4.01 2gumC1 GLU 310 HB2 0.40 0.01 0.03 -0.04 2.09 2.49 2gumC1 GLU 310 HB3 0.33 -0.13 0.07 -0.04 1.99 2.22 2gumC1 GLU 310 HG2 0.13 0.09 0.14 -0.04 2.34 2.67 2gumC1 GLU 310 HG3 0.31 0.11 -0.41 -0.04 2.34 2.31 2gumC1 HIS 311 H 0.28 0.01 0.18 -0.55 8.41 8.33 2gumC1 HIS 311 HA 0.07 0.19 0.56 -0.75 4.63 4.69 2gumC1 HIS 311 HB2 0.06 -0.01 0.14 -0.04 3.26 3.42 2gumC1 HIS 311 HB3 0.10 -0.05 0.16 -0.04 3.20 3.36 2gumC1 HIS 311 HD2 0.08 0.27 -0.21 -0.04 6.97 7.07 2gumC1 HIS 311 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2gumC1 THR 312 H -1.19 0.27 0.20 -0.55 8.28 7.01 2gumC1 THR 312 HA -0.27 0.07 0.64 -0.75 4.39 4.07 2gumC1 THR 312 HB -1.11 0.15 0.05 -0.04 4.32 3.37 2gumC1 THR 312 HG23 -0.39 0.02 -0.06 -0.04 1.22 0.75 2gumC1 THR 313 H -0.17 0.34 0.25 -0.55 8.28 8.15 2gumC1 THR 313 HA -0.24 0.21 0.95 -0.75 4.39 4.55 2gumC1 THR 313 HB -0.47 -0.02 0.14 -0.04 4.32 3.93 2gumC1 THR 313 HG23 -0.21 -0.01 0.16 -0.04 1.22 1.11 2gumC1 TYR 314 H 0.01 0.11 -0.07 -0.55 8.29 7.78 2gumC1 TYR 314 HA -0.02 0.20 1.04 -0.75 4.56 5.02 2gumC1 TYR 314 HB2 -0.01 0.03 -0.03 -0.04 3.06 3.01 2gumC1 TYR 314 HB3 0.02 0.02 0.07 -0.04 2.98 3.05 2gumC1 TYR 314 HD2 -0.02 0.00 -0.00 -0.04 7.15 7.09 2gumC1 TYR 314 HE2 0.04 -0.02 -0.25 -0.04 6.85 6.58 2gumC1 ALA 315 H 0.11 0.11 0.16 -0.55 8.40 8.23 2gumC1 ALA 315 HA 0.04 0.10 0.43 -0.75 4.34 4.15 2gumC1 ALA 315 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2gumC1 ALA 316 H 0.07 0.15 0.19 -0.55 8.40 8.26 2gumC1 ALA 316 HA 0.16 0.13 0.37 -0.75 4.34 4.25 2gumC1 ALA 316 HB3 0.10 0.01 0.11 -0.04 1.41 1.60 2gumC1 ASP 317 H 0.06 0.01 -0.21 -0.55 8.40 7.72 2gumC1 ASP 317 HA 0.03 0.16 0.40 -0.75 4.63 4.46 2gumC1 ASP 317 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 2gumC1 ASP 317 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 2gumC1 ARG 318 H 0.10 0.42 -0.40 -0.55 8.46 8.03 2gumC1 ARG 318 HA 0.04 0.06 0.61 -0.75 4.34 4.29 2gumC1 ARG 318 HB2 0.12 0.14 0.08 -0.04 1.90 2.20 2gumC1 ARG 318 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 2gumC1 ARG 318 HG2 0.05 0.10 0.11 -0.04 1.67 1.90 2gumC1 ARG 318 HG3 0.08 -0.13 0.02 -0.04 1.67 1.60 2gumC1 ARG 318 HD2 0.24 -0.17 0.11 -0.04 3.22 3.36 2gumC1 ARG 318 HD3 0.16 0.09 0.11 -0.04 3.22 3.54 2gumC1 PHE 319 H 0.20 0.31 -0.10 -0.55 8.34 8.19 2gumC1 PHE 319 HA -0.02 0.21 0.87 -0.75 4.62 4.92 2gumC1 PHE 319 HB2 0.03 -0.07 -0.00 -0.04 3.15 3.07 2gumC1 PHE 319 HB3 0.08 0.08 0.07 -0.04 3.06 3.25 2gumC1 PHE 319 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.05 2gumC1 PHE 319 HE2 -0.69 -0.05 -0.18 -0.04 7.38 6.42 2gumC1 PHE 319 HZ -0.38 0.02 -0.15 -0.04 7.32 6.76 2gumC1 LYS 320 H -1.28 0.36 0.27 -0.55 8.42 7.22 2gumC1 LYS 320 HA -0.46 0.06 0.67 -0.75 4.32 3.84 2gumC1 LYS 320 HB2 -0.56 0.07 -0.30 -0.04 1.87 1.04 2gumC1 LYS 320 HB3 -0.57 -0.04 -0.01 -0.04 1.79 1.13 2gumC1 LYS 320 HG2 -1.67 -0.06 -0.11 -0.04 1.46 -0.41 2gumC1 LYS 320 HG3 -0.57 -0.02 0.05 -0.04 1.46 0.88 2gumC1 LYS 320 HD2 -1.26 -0.09 -0.07 -0.04 1.69 0.23 2gumC1 LYS 320 HD3 -0.87 -0.06 -0.03 -0.04 1.68 0.68 2gumC1 LYS 320 HE2 -0.25 -0.06 0.08 -0.04 2.99 2.72 2gumC1 LYS 320 HE3 -0.31 0.29 -0.21 -0.04 2.99 2.71 2gumC1 GLN 321 H -0.26 0.19 0.11 -0.55 8.47 7.97 2gumC1 GLN 321 HA -0.43 0.35 1.07 -0.75 4.36 4.60 2gumC1 GLN 321 HB2 -0.45 -0.00 -0.09 -0.04 2.15 1.56 2gumC1 GLN 321 HB3 -0.10 -0.05 0.10 -0.04 2.02 1.92 2gumC1 GLN 321 HG2 -0.15 -0.04 -0.31 -0.04 2.40 1.86 2gumC1 GLN 321 HG3 -0.24 0.14 -0.20 -0.04 2.39 2.04 2gumC1 GLN 321 HE21 -1.02 -0.13 0.06 -0.04 6.97 5.84 2gumC1 GLN 321 HE22 -0.45 0.21 -0.05 -0.04 7.69 7.35 2gumC1 VAL 322 H -0.17 0.93 0.23 -0.55 8.24 8.68 2gumC1 VAL 322 HA -0.01 0.13 0.99 -0.75 4.13 4.48 2gumC1 VAL 322 HB -0.15 0.01 0.16 -0.04 2.12 2.10 2gumC1 VAL 322 HG13 0.08 0.00 -0.19 -0.04 0.97 0.83 2gumC1 VAL 322 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.80 2gumC1 ASP 323 H 0.02 0.15 0.12 -0.55 8.40 8.14 2gumC1 ASP 323 HA 0.05 0.01 0.56 -0.75 4.63 4.49 2gumC1 ASP 323 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 2gumC1 ASP 323 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 2gumC1 GLY 324 H 0.08 0.07 0.05 -0.55 8.43 8.09 2gumC1 GLY 324 HA2 0.10 -0.01 0.32 -0.51 4.01 3.91 2gumC1 GLY 324 HA3 0.12 0.02 0.37 -0.51 4.01 4.01 2gumC1 PHE 325 H 0.22 0.54 0.21 -0.55 8.34 8.76 2gumC1 PHE 325 HA 0.14 0.14 0.76 -0.75 4.62 4.91 2gumC1 PHE 325 HB2 0.04 0.04 0.00 -0.04 3.15 3.20 2gumC1 PHE 325 HB3 0.03 0.04 0.15 -0.04 3.06 3.25 2gumC1 PHE 325 HD2 0.04 -0.05 -0.05 -0.04 7.28 7.18 2gumC1 PHE 325 HE2 0.03 -0.04 -0.10 -0.04 7.38 7.22 2gumC1 PHE 325 HZ 0.03 -0.04 -0.11 -0.04 7.32 7.15 2gumC1 TYR 326 H -0.49 0.09 0.04 -0.55 8.29 7.38 2gumC1 TYR 326 HA -0.40 0.24 0.83 -0.75 4.56 4.48 2gumC1 TYR 326 HB2 -0.25 0.04 0.10 -0.04 3.06 2.91 2gumC1 TYR 326 HB3 -0.25 -0.30 0.21 -0.04 2.98 2.61 2gumC1 TYR 326 HD2 -0.10 -0.04 -0.26 -0.04 7.15 6.71 2gumC1 TYR 326 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.69 2gumC1 ALA 327 H -0.07 0.10 0.05 -0.55 8.40 7.93 2gumC1 ALA 327 HA -0.16 0.10 0.20 -0.75 4.34 3.72 2gumC1 ALA 327 HB3 -0.11 0.07 -0.05 -0.04 1.41 1.28 2gumC1 THR 337 HA -0.08 -0.05 0.24 -0.75 4.39 3.74 2gumC1 THR 337 HB 0.00 -0.02 0.05 -0.04 4.32 4.32 2gumC1 THR 337 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 2gumC1 ALA 338 H -0.15 0.23 0.09 -0.55 8.40 8.02 2gumC1 ALA 338 HA -0.16 0.14 0.86 -0.75 4.34 4.42 2gumC1 ALA 338 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 2gumC1 PRO 339 HA -0.42 0.41 0.45 -0.51 4.44 4.38 2gumC1 PRO 339 HB2 -0.03 -0.06 0.01 -0.04 2.28 2.16 2gumC1 PRO 339 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.90 2gumC1 PRO 339 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 2gumC1 PRO 339 HG3 -0.44 0.06 -0.03 -0.04 2.03 1.58 2gumC1 PRO 339 HD2 -0.09 0.07 0.18 -0.04 3.68 3.80 2gumC1 PRO 339 HD3 -0.24 0.20 0.16 -0.04 3.65 3.73 2gumC1 THR 340 H 0.01 0.35 0.39 -0.55 8.28 8.48 2gumC1 THR 340 HA 0.06 0.17 0.79 -0.75 4.39 4.66 2gumC1 THR 340 HB 0.11 -0.02 0.08 -0.04 4.32 4.45 2gumC1 THR 340 HG23 -0.00 0.06 -0.19 -0.04 1.22 1.04 2gumC1 THR 341 H 0.16 0.29 0.16 -0.55 8.28 8.35 2gumC1 THR 341 HA 0.08 0.10 0.74 -0.75 4.39 4.56 2gumC1 THR 341 HB 0.32 0.09 0.25 -0.04 4.32 4.94 2gumC1 THR 341 HG23 -0.13 -0.02 -0.16 -0.04 1.22 0.88 2gumC1 ARG 342 H 0.07 0.64 0.23 -0.55 8.46 8.85 2gumC1 ARG 342 HA -0.03 0.08 0.65 -0.75 4.34 4.29 2gumC1 ARG 342 HB2 0.17 0.02 0.02 -0.04 1.90 2.07 2gumC1 ARG 342 HB3 -0.37 -0.05 0.15 -0.04 1.80 1.49 2gumC1 ARG 342 HG2 -0.99 -0.03 -0.09 -0.04 1.67 0.52 2gumC1 ARG 342 HG3 -0.26 0.19 -0.19 -0.04 1.67 1.36 2gumC1 ARG 342 HD2 0.08 -0.05 -0.27 -0.04 3.22 2.95 2gumC1 ARG 342 HD3 0.39 0.03 -0.13 -0.04 3.22 3.47 2gumC1 ASN 343 H -0.38 0.54 0.36 -0.55 8.53 8.50 2gumC1 ASN 343 HA -0.48 0.12 0.89 -0.75 4.76 4.53 2gumC1 ASN 343 HB2 -1.88 0.13 0.21 -0.04 2.88 1.29 2gumC1 ASN 343 HB3 -1.08 -0.04 0.05 -0.04 2.79 1.67 2gumC1 ASN 343 HD21 0.16 0.26 0.03 -0.04 7.03 7.44 2gumC1 ASN 343 HD22 -0.10 -0.05 -0.07 -0.04 7.74 7.48 2gumC1 LEU 344 H -0.58 0.31 0.26 -0.55 8.37 7.82 2gumC1 LEU 344 HA 0.09 0.26 0.79 -0.75 4.35 4.73 2gumC1 LEU 344 HB2 -0.11 -0.03 0.10 -0.04 1.64 1.55 2gumC1 LEU 344 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.59 2gumC1 LEU 344 HG -0.07 0.25 -0.11 -0.04 1.64 1.66 2gumC1 LEU 344 HD13 -0.17 -0.05 -0.40 -0.04 0.93 0.28 2gumC1 LEU 344 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.65 2gumC1 LEU 345 H 0.35 0.67 0.33 -0.55 8.37 9.17 2gumC1 LEU 345 HA 0.12 0.25 0.95 -0.75 4.35 4.92 2gumC1 LEU 345 HB2 0.52 0.00 -0.05 -0.04 1.64 2.07 2gumC1 LEU 345 HB3 0.33 -0.03 0.11 -0.04 1.64 2.02 2gumC1 LEU 345 HG -0.32 -0.01 -0.30 -0.04 1.64 0.97 2gumC1 LEU 345 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.61 2gumC1 LEU 345 HD23 -0.36 -0.01 -0.15 -0.04 0.89 0.33 2gumC1 THR 346 H -0.01 0.46 0.18 -0.55 8.28 8.36 2gumC1 THR 346 HA 0.01 0.14 1.09 -0.75 4.39 4.88 2gumC1 THR 346 HB 0.02 0.03 0.25 -0.04 4.32 4.59 2gumC1 THR 346 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2gumC1 THR 347 H -0.27 0.83 0.37 -0.55 8.28 8.67 2gumC1 THR 347 HA -0.10 0.15 0.82 -0.75 4.39 4.51 2gumC1 THR 347 HB -0.16 0.00 0.19 -0.04 4.32 4.32 2gumC1 THR 347 HG23 -0.48 0.02 -0.06 -0.04 1.22 0.66 2gumC1 PRO 348 HA 0.06 0.11 0.48 -0.51 4.44 4.58 2gumC1 PRO 348 HB2 0.04 0.00 0.11 -0.04 2.28 2.40 2gumC1 PRO 348 HB3 0.07 0.03 0.18 -0.04 2.02 2.25 2gumC1 PRO 348 HG2 0.06 0.04 0.14 -0.04 2.03 2.23 2gumC1 PRO 348 HG3 0.07 0.04 0.15 -0.04 2.03 2.25 2gumC1 PRO 348 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 2gumC1 PRO 348 HD3 0.10 0.13 0.28 -0.04 3.65 4.13 2gumC1 LYS 349 H -0.11 -0.01 -0.23 -0.55 8.42 7.51 2gumC1 LYS 349 HA -0.01 0.43 1.02 -0.75 4.32 5.01 2gumC1 LYS 349 HB2 0.10 -0.05 0.01 -0.04 1.87 1.90 2gumC1 LYS 349 HB3 0.08 -0.03 0.03 -0.04 1.79 1.83 2gumC1 LYS 349 HG2 0.03 0.16 0.02 -0.04 1.46 1.63 2gumC1 LYS 349 HG3 0.05 -0.08 -0.11 -0.04 1.46 1.27 2gumC1 LYS 349 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 2gumC1 LYS 349 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2gumC1 LYS 349 HE2 0.03 -0.00 0.08 -0.04 2.99 3.06 2gumC1 LYS 349 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2gumC1 PHE 350 H -0.28 0.18 -0.08 -0.55 8.34 7.60 2gumC1 PHE 350 HA 0.10 0.07 0.44 -0.75 4.62 4.48 2gumC1 PHE 350 HB2 0.18 0.01 -0.02 -0.04 3.15 3.28 2gumC1 PHE 350 HB3 -0.05 0.18 -0.32 -0.04 3.06 2.82 2gumC1 PHE 350 HD2 0.02 0.03 -0.50 -0.04 7.28 6.79 2gumC1 PHE 350 HE2 0.01 0.01 -0.15 -0.04 7.38 7.20 2gumC1 PHE 350 HZ -0.06 0.07 -0.22 -0.04 7.32 7.07 2gumC1 THR 351 H 0.43 0.72 0.45 -0.55 8.28 9.33 2gumC1 THR 351 HA 0.18 0.29 1.30 -0.75 4.39 5.40 2gumC1 THR 351 HB 0.28 -0.03 0.35 -0.04 4.32 4.87 2gumC1 THR 351 HG23 0.22 0.00 -0.21 -0.04 1.22 1.19 2gumC1 VAL 352 H 0.35 0.57 0.38 -0.55 8.24 9.00 2gumC1 VAL 352 HA 0.39 0.35 1.22 -0.75 4.13 5.34 2gumC1 VAL 352 HB 0.52 -0.06 -0.09 -0.04 2.12 2.45 2gumC1 VAL 352 HG13 0.45 -0.01 0.03 -0.04 0.97 1.40 2gumC1 VAL 352 HG23 0.39 0.00 -0.23 -0.04 0.95 1.07 2gumC1 ALA 353 H 0.39 0.59 0.43 -0.55 8.40 9.27 2gumC1 ALA 353 HA 0.41 0.27 1.05 -0.75 4.34 5.31 2gumC1 ALA 353 HB3 0.29 -0.02 0.06 -0.04 1.41 1.70 2gumC1 TRP 354 H 0.08 0.38 0.26 -0.55 7.97 8.15 2gumC1 TRP 354 HA 0.17 0.07 0.64 -0.75 4.62 4.75 2gumC1 TRP 354 HB2 0.27 0.20 0.13 -0.04 3.23 3.79 2gumC1 TRP 354 HB3 0.24 -0.03 -0.19 -0.04 3.23 3.20 2gumC1 TRP 354 HD1 -0.23 0.17 -0.22 -0.04 7.22 6.90 2gumC1 TRP 354 HE1 -0.19 0.60 0.10 -0.04 10.20 10.67 2gumC1 TRP 354 HE3 0.25 -0.14 -0.45 -0.04 7.59 7.22 2gumC1 TRP 354 HZ2 0.24 0.14 -0.12 -0.04 7.44 7.66 2gumC1 TRP 354 HZ3 0.31 -0.00 -0.12 -0.04 7.13 7.27 2gumC1 TRP 354 HH2 0.37 -0.05 -0.16 -0.04 7.19 7.30 2gumC1 ASP 355 H 0.28 0.16 0.15 -0.55 8.40 8.44 2gumC1 ASP 355 HA 0.09 0.02 0.49 -0.75 4.63 4.48 2gumC1 ASP 355 HB2 0.15 -0.01 0.14 -0.04 2.71 2.95 2gumC1 ASP 355 HB3 0.12 0.05 0.01 -0.04 2.70 2.85 2gumC1 TRP 356 H 0.16 0.69 0.46 -0.55 7.97 8.74 2gumC1 TRP 356 HA -0.03 0.17 0.58 -0.75 4.62 4.58 2gumC1 TRP 356 HB2 -0.21 0.00 0.13 -0.04 3.23 3.11 2gumC1 TRP 356 HB3 -0.07 -0.09 0.16 -0.04 3.23 3.19 2gumC1 TRP 356 HD1 0.03 0.20 -0.09 -0.04 7.22 7.32 2gumC1 TRP 356 HE1 0.08 0.43 -0.23 -0.04 10.20 10.44 2gumC1 TRP 356 HE3 0.01 -0.03 -0.24 -0.04 7.59 7.29 2gumC1 TRP 356 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.36 2gumC1 TRP 356 HZ3 0.01 -0.03 -0.07 -0.04 7.13 7.00 2gumC1 TRP 356 HH2 0.00 -0.02 -0.07 -0.04 7.19 7.06 2gumC1 VAL 357 H -1.06 0.36 0.22 -0.55 8.24 7.22 2gumC1 VAL 357 HA -0.71 0.09 0.66 -0.75 4.13 3.42 2gumC1 VAL 357 HB -0.25 0.01 0.06 -0.04 2.12 1.90 2gumC1 VAL 357 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.62 2gumC1 VAL 357 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.72 2gumC1 PRO 358 HA -0.46 0.05 0.49 -0.51 4.44 4.02 2gumC1 PRO 358 HB2 -0.16 -0.04 -0.02 -0.04 2.28 2.02 2gumC1 PRO 358 HB3 -0.06 0.04 0.10 -0.04 2.02 2.06 2gumC1 PRO 358 HG2 -0.22 0.01 0.07 -0.04 2.03 1.85 2gumC1 PRO 358 HG3 -0.11 0.04 0.07 -0.04 2.03 1.98 2gumC1 PRO 358 HD2 -0.34 0.14 0.22 -0.04 3.68 3.65 2gumC1 PRO 358 HD3 -0.43 0.11 0.15 -0.04 3.65 3.44 2gumC1 LYS 359 H -0.31 0.13 0.19 -0.55 8.42 7.87 2gumC1 LYS 359 HA -1.80 0.12 0.41 -0.75 4.32 2.30 2gumC1 LYS 359 HB2 -0.56 0.06 0.17 -0.04 1.87 1.50 2gumC1 LYS 359 HB3 -0.37 -0.13 0.21 -0.04 1.79 1.46 2gumC1 LYS 359 HG2 -0.60 0.01 -0.17 -0.04 1.46 0.66 2gumC1 LYS 359 HG3 -1.44 0.02 0.01 -0.04 1.46 -0.00 2gumC1 LYS 359 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 2gumC1 LYS 359 HD3 -0.16 -0.04 -0.00 -0.04 1.68 1.44 2gumC1 LYS 359 HE2 -0.06 -0.05 -0.04 -0.04 2.99 2.79 2gumC1 LYS 359 HE3 0.07 0.03 0.00 -0.04 2.99 3.05 2gumC1 ARG 360 H -0.27 0.05 0.03 -0.55 8.46 7.72 2gumC1 ARG 360 HA -0.21 0.02 0.34 -0.75 4.34 3.74 2gumC1 ARG 360 HB2 -0.13 -0.05 0.11 -0.04 1.90 1.80 2gumC1 ARG 360 HB3 -0.11 0.05 0.02 -0.04 1.80 1.72 2gumC1 ARG 360 HG2 -0.10 -0.03 0.08 -0.04 1.67 1.58 2gumC1 ARG 360 HG3 -0.07 0.01 0.03 -0.04 1.67 1.60 2gumC1 ARG 360 HD2 -0.07 0.01 -0.03 -0.04 3.22 3.09 2gumC1 ARG 360 HD3 -0.10 0.03 0.06 -0.04 3.22 3.16 2gumC1 PRO 361 HA -0.10 0.02 0.46 -0.51 4.44 4.32 2gumC1 PRO 361 HB2 -0.10 0.06 -0.01 -0.04 2.28 2.19 2gumC1 PRO 361 HB3 -0.06 0.00 0.05 -0.04 2.02 1.97 2gumC1 PRO 361 HG2 -0.07 0.03 0.02 -0.04 2.03 1.96 2gumC1 PRO 361 HG3 -0.07 0.00 0.01 -0.04 2.03 1.93 2gumC1 PRO 361 HD2 -0.16 0.11 -0.11 -0.04 3.68 3.48 2gumC1 PRO 361 HD3 -0.12 -0.01 0.06 -0.04 3.65 3.54 2gumC1 SER 362 H -0.27 0.24 -0.31 -0.55 8.46 7.58 2gumC1 SER 362 HA -0.07 -0.04 0.41 -0.75 4.49 4.04 2gumC1 SER 362 HB2 -0.50 0.09 0.21 -0.04 3.95 3.70 2gumC1 SER 362 HB3 -0.13 -0.11 -0.03 -0.04 3.93 3.62 2gumC1 VAL 363 H -0.44 0.44 0.05 -0.55 8.24 7.74 2gumC1 VAL 363 HA -0.12 0.18 0.98 -0.75 4.13 4.42 2gumC1 VAL 363 HB -0.42 -0.05 0.04 -0.04 2.12 1.65 2gumC1 VAL 363 HG13 -0.86 -0.01 -0.06 -0.04 0.97 -0.01 2gumC1 VAL 363 HG23 -0.56 0.02 -0.11 -0.04 0.95 0.26 2gumC1 CYS 364 H 0.02 0.25 0.23 -0.55 8.50 8.46 2gumC1 CYS 364 HA -0.01 0.32 0.89 -0.75 4.58 5.03 2gumC1 CYS 364 HB2 0.02 0.11 -0.12 -0.04 2.97 2.94 2gumC1 CYS 364 HB3 0.07 0.15 0.11 -0.04 2.97 3.26 2gumC1 THR 365 H 0.02 0.14 0.02 -0.55 8.28 7.92 2gumC1 THR 365 HA 0.07 0.21 0.72 -0.75 4.39 4.63 2gumC1 THR 365 HB 0.03 0.12 0.09 -0.04 4.32 4.53 2gumC1 THR 365 HG23 -0.02 -0.04 -0.10 -0.04 1.22 1.01 2gumC1 MET 366 H 0.05 0.08 -0.14 -0.55 8.47 7.91 2gumC1 MET 366 HA 0.05 0.22 0.99 -0.75 4.52 5.04 2gumC1 MET 366 HB2 0.02 -0.12 -0.04 -0.04 2.15 1.97 2gumC1 MET 366 HB3 0.17 0.01 -0.04 -0.04 2.03 2.13 2gumC1 MET 366 HG2 -0.02 -0.07 -0.36 -0.04 2.63 2.14 2gumC1 MET 366 HG3 -0.06 -0.02 -0.11 -0.04 2.56 2.33 2gumC1 MET 366 HE3 -0.06 0.06 0.10 -0.04 2.10 2.17 2gumC1 THR 367 H 0.18 0.70 0.27 -0.55 8.28 8.88 2gumC1 THR 367 HA 0.18 0.15 0.91 -0.75 4.39 4.88 2gumC1 THR 367 HB 0.09 -0.01 -0.08 -0.04 4.32 4.28 2gumC1 THR 367 HG23 0.09 0.07 -0.02 -0.04 1.22 1.32 2gumC1 LYS 368 H 0.12 0.15 0.09 -0.55 8.42 8.23 2gumC1 LYS 368 HA -0.92 0.03 0.44 -0.75 4.32 3.11 2gumC1 LYS 368 HB2 -0.10 -0.03 0.05 -0.04 1.87 1.74 2gumC1 LYS 368 HB3 -0.05 0.03 0.08 -0.04 1.79 1.80 2gumC1 LYS 368 HG2 -0.19 0.03 -0.37 -0.04 1.46 0.89 2gumC1 LYS 368 HG3 -0.60 -0.01 -0.10 -0.04 1.46 0.70 2gumC1 LYS 368 HD2 -0.12 -0.00 -0.14 -0.04 1.69 1.39 2gumC1 LYS 368 HD3 -0.04 -0.03 -0.10 -0.04 1.68 1.47 2gumC1 LYS 368 HE2 -0.07 0.01 -0.15 -0.04 2.99 2.74 2gumC1 LYS 368 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2gumC1 TRP 369 H -0.11 0.74 0.49 -0.55 7.97 8.55 2gumC1 TRP 369 HA -0.05 0.23 1.05 -0.75 4.62 5.09 2gumC1 TRP 369 HB2 0.03 0.00 -0.10 -0.04 3.23 3.12 2gumC1 TRP 369 HB3 -0.02 -0.02 -0.03 -0.04 3.23 3.13 2gumC1 TRP 369 HD1 0.02 0.04 0.03 -0.04 7.22 7.27 2gumC1 TRP 369 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 2gumC1 TRP 369 HE3 0.03 -0.02 -0.18 -0.04 7.59 7.37 2gumC1 TRP 369 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.36 2gumC1 TRP 369 HZ3 -0.24 -0.02 -0.12 -0.04 7.13 6.71 2gumC1 TRP 369 HH2 -0.09 -0.04 -0.08 -0.04 7.19 6.94 2gumC1 GLN 370 H -0.11 0.29 0.28 -0.55 8.47 8.39 2gumC1 GLN 370 HA -0.37 0.25 0.99 -0.75 4.36 4.49 2gumC1 GLN 370 HB2 -0.47 -0.08 0.01 -0.04 2.15 1.57 2gumC1 GLN 370 HB3 -0.44 0.03 -0.13 -0.04 2.02 1.44 2gumC1 GLN 370 HG2 -2.46 -0.06 -0.47 -0.04 2.40 -0.63 2gumC1 GLN 370 HG3 -1.60 -0.02 -0.14 -0.04 2.39 0.59 2gumC1 GLN 370 HE21 -0.43 -0.01 -0.01 -0.04 6.97 6.48 2gumC1 GLN 370 HE22 -1.42 -0.03 -0.11 -0.04 7.69 6.09 2gumC1 GLU 371 H -0.18 0.25 0.10 -0.55 8.60 8.23 2gumC1 GLU 371 HA -0.09 0.19 0.91 -0.75 4.29 4.55 2gumC1 GLU 371 HB2 -0.08 -0.01 0.16 -0.04 2.09 2.13 2gumC1 GLU 371 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.93 2gumC1 GLU 371 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.22 2gumC1 GLU 371 HG3 -0.10 -0.03 -0.15 -0.04 2.34 2.02 2gumC1 VAL 372 H -0.04 0.74 0.17 -0.55 8.24 8.55 2gumC1 VAL 372 HA -0.05 0.15 1.04 -0.75 4.13 4.52 2gumC1 VAL 372 HB 0.02 0.00 -0.03 -0.04 2.12 2.08 2gumC1 VAL 372 HG13 0.01 -0.03 -0.31 -0.04 0.97 0.60 2gumC1 VAL 372 HG23 -0.08 0.02 -0.32 -0.04 0.95 0.52 2gumC1 ASP 373 H -0.00 0.17 0.10 -0.55 8.40 8.11 2gumC1 ASP 373 HA 0.10 0.09 0.39 -0.75 4.63 4.45 2gumC1 ASP 373 HB2 0.01 -0.10 0.17 -0.04 2.71 2.75 2gumC1 ASP 373 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 2gumC1 GLU 374 H 0.05 0.01 -0.04 -0.55 8.60 8.07 2gumC1 GLU 374 HA 0.13 0.36 1.01 -0.75 4.29 5.04 2gumC1 GLU 374 HB2 0.04 -0.13 0.22 -0.04 2.09 2.18 2gumC1 GLU 374 HB3 0.08 0.04 0.04 -0.04 1.99 2.10 2gumC1 GLU 374 HG2 0.17 0.12 -0.14 -0.04 2.34 2.44 2gumC1 GLU 374 HG3 0.05 -0.10 -0.10 -0.04 2.34 2.15 2gumC1 MET 375 H 0.14 0.83 0.11 -0.55 8.47 9.00 2gumC1 MET 375 HA 0.13 0.14 0.84 -0.75 4.52 4.87 2gumC1 MET 375 HB2 0.16 -0.10 -0.20 -0.04 2.15 1.97 2gumC1 MET 375 HB3 0.36 0.06 -0.20 -0.04 2.03 2.22 2gumC1 MET 375 HG2 0.29 -0.04 -0.28 -0.04 2.63 2.56 2gumC1 MET 375 HG3 0.23 0.11 -0.46 -0.04 2.56 2.40 2gumC1 MET 375 HE3 0.11 -0.02 -0.23 -0.04 2.10 1.92 2gumC1 LEU 376 H 0.10 0.48 0.26 -0.55 8.37 8.67 2gumC1 LEU 376 HA 0.12 0.31 0.71 -0.75 4.35 4.74 2gumC1 LEU 376 HB2 0.07 -0.05 0.10 -0.04 1.64 1.72 2gumC1 LEU 376 HB3 0.15 -0.00 -0.05 -0.04 1.64 1.70 2gumC1 LEU 376 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 2gumC1 LEU 376 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 2gumC1 LEU 376 HD23 0.08 0.01 -0.20 -0.04 0.89 0.74 2gumC1 ARG 377 H 0.03 0.50 0.37 -0.55 8.46 8.80 2gumC1 ARG 377 HA -0.43 0.46 1.20 -0.75 4.34 4.81 2gumC1 ARG 377 HB2 -1.15 -0.00 -0.15 -0.04 1.90 0.56 2gumC1 ARG 377 HB3 -0.38 -0.00 0.07 -0.04 1.80 1.45 2gumC1 ARG 377 HG2 -0.75 0.02 0.01 -0.04 1.67 0.92 2gumC1 ARG 377 HG3 -2.15 -0.05 -0.14 -0.04 1.67 -0.71 2gumC1 ARG 377 HD2 -0.33 -0.02 -0.14 -0.04 3.22 2.69 2gumC1 ARG 377 HD3 -0.58 -0.04 -0.20 -0.04 3.22 2.35 2gumC1 SER 378 H -0.19 0.49 0.42 -0.55 8.46 8.63 2gumC1 SER 378 HA -0.08 0.21 0.86 -0.75 4.49 4.73 2gumC1 SER 378 HB2 -0.28 0.02 0.11 -0.04 3.95 3.76 2gumC1 SER 378 HB3 -0.29 0.02 -0.19 -0.04 3.93 3.43 2gumC1 GLU 379 H -0.02 0.27 0.25 -0.55 8.60 8.55 2gumC1 GLU 379 HA 0.00 0.38 1.22 -0.75 4.29 5.13 2gumC1 GLU 379 HB2 -0.01 0.02 -0.14 -0.04 2.09 1.92 2gumC1 GLU 379 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 2gumC1 GLU 379 HG2 -0.24 0.03 0.02 -0.04 2.34 2.11 2gumC1 GLU 379 HG3 -0.63 -0.01 -0.16 -0.04 2.34 1.50 2gumC1 TYR 380 H -0.01 0.62 0.28 -0.55 8.29 8.63 2gumC1 TYR 380 HA -0.06 0.04 0.51 -0.75 4.56 4.30 2gumC1 TYR 380 HB2 -0.05 0.13 -0.06 -0.04 3.06 3.03 2gumC1 TYR 380 HB3 -0.03 0.01 -0.08 -0.04 2.98 2.84 2gumC1 TYR 380 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.07 2gumC1 TYR 380 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2gumC1 GLY 381 H -1.04 0.17 0.15 -0.55 8.43 7.17 2gumC1 GLY 381 HA2 -0.48 0.04 0.34 -0.51 4.01 3.40 2gumC1 GLY 381 HA3 -0.32 0.12 0.43 -0.51 4.01 3.72 2gumC1 GLY 382 H -0.23 -0.01 -0.23 -0.55 8.43 7.41 2gumC1 GLY 382 HA2 -0.17 -0.01 0.24 -0.51 4.01 3.56 2gumC1 GLY 382 HA3 -0.12 0.08 0.39 -0.51 4.01 3.85 2gumC1 SER 383 H -0.16 0.12 -0.16 -0.55 8.46 7.71 2gumC1 SER 383 HA -0.10 0.05 0.70 -0.75 4.49 4.38 2gumC1 SER 383 HB2 -0.01 0.06 -0.23 -0.04 3.95 3.74 2gumC1 SER 383 HB3 0.01 0.05 -0.09 -0.04 3.93 3.85 2gumC1 PHE 384 H 0.10 0.78 0.20 -0.55 8.34 8.86 2gumC1 PHE 384 HA -0.11 0.23 1.01 -0.75 4.62 4.99 2gumC1 PHE 384 HB2 0.01 0.04 -0.07 -0.04 3.15 3.09 2gumC1 PHE 384 HB3 -0.32 -0.01 -0.16 -0.04 3.06 2.52 2gumC1 PHE 384 HD2 -0.21 0.20 -0.15 -0.04 7.28 7.07 2gumC1 PHE 384 HE2 0.03 0.10 -0.07 -0.04 7.38 7.40 2gumC1 PHE 384 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 2gumC1 ARG 385 H 0.00 0.71 0.38 -0.55 8.46 9.01 2gumC1 ARG 385 HA 0.18 0.34 1.03 -0.75 4.34 5.14 2gumC1 ARG 385 HB2 0.06 -0.00 0.05 -0.04 1.90 1.96 2gumC1 ARG 385 HB3 0.09 -0.04 -0.11 -0.04 1.80 1.70 2gumC1 ARG 385 HG2 0.10 -0.04 -0.13 -0.04 1.67 1.56 2gumC1 ARG 385 HG3 0.13 0.06 -0.09 -0.04 1.67 1.74 2gumC1 ARG 385 HD2 0.10 -0.05 -0.60 -0.04 3.22 2.63 2gumC1 ARG 385 HD3 0.10 -0.04 -0.19 -0.04 3.22 3.06 2gumC1 PHE 386 H 0.40 0.63 0.20 -0.55 8.34 9.02 2gumC1 PHE 386 HA -0.02 0.43 0.99 -0.75 4.62 5.26 2gumC1 PHE 386 HB2 0.17 -0.13 0.08 -0.04 3.15 3.23 2gumC1 PHE 386 HB3 0.01 0.01 -0.12 -0.04 3.06 2.92 2gumC1 PHE 386 HD2 -0.28 0.05 -0.32 -0.04 7.28 6.69 2gumC1 PHE 386 HE2 -0.86 0.02 -0.25 -0.04 7.38 6.25 2gumC1 PHE 386 HZ -1.24 0.02 -0.21 -0.04 7.32 5.85 2gumC1 SER 387 H 0.13 0.71 0.22 -0.55 8.46 8.97 2gumC1 SER 387 HA 0.18 0.36 1.24 -0.75 4.49 5.51 2gumC1 SER 387 HB2 0.32 -0.01 -0.10 -0.04 3.95 4.11 2gumC1 SER 387 HB3 0.18 -0.02 -0.14 -0.04 3.93 3.90 2gumC1 SER 388 H 0.03 0.72 0.28 -0.55 8.46 8.95 2gumC1 SER 388 HA 0.04 0.29 1.03 -0.75 4.49 5.09 2gumC1 SER 388 HB2 0.05 0.08 -0.09 -0.04 3.95 3.95 2gumC1 SER 388 HB3 -0.06 0.04 0.12 -0.04 3.93 3.98 2gumC1 ASP 389 H 0.02 0.33 0.18 -0.55 8.40 8.38 2gumC1 ASP 389 HA -0.01 0.10 0.44 -0.75 4.63 4.40 2gumC1 ASP 389 HB2 0.06 0.04 0.11 -0.04 2.71 2.89 2gumC1 ASP 389 HB3 -0.00 0.00 0.13 -0.04 2.70 2.78 2gumC1 ALA 390 H -0.08 0.06 -0.09 -0.55 8.40 7.74 2gumC1 ALA 390 HA -0.10 0.15 0.39 -0.75 4.34 4.03 2gumC1 ALA 390 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 2gumC1 ILE 391 H -0.21 0.04 -0.26 -0.55 8.25 7.27 2gumC1 ILE 391 HA -0.19 0.29 0.94 -0.75 4.18 4.47 2gumC1 ILE 391 HB -0.23 0.02 0.06 -0.04 1.89 1.71 2gumC1 ILE 391 HG12 -0.17 -0.11 -0.07 -0.04 1.49 1.10 2gumC1 ILE 391 HG13 -0.24 0.02 -0.29 -0.04 1.21 0.67 2gumC1 ILE 391 HG23 -0.22 -0.01 -0.14 -0.04 0.93 0.52 2gumC1 ILE 391 HD13 -0.20 0.00 -0.13 -0.04 0.88 0.51 2gumC1 SER 392 H -0.49 0.18 -0.38 -0.55 8.46 7.23 2gumC1 SER 392 HA -1.94 0.04 0.31 -0.75 4.49 2.14 2gumC1 SER 392 HB2 -0.31 0.07 0.10 -0.04 3.95 3.78 2gumC1 SER 392 HB3 -0.43 -0.05 0.11 -0.04 3.93 3.52 2gumC1 THR 393 H -0.60 0.29 0.04 -0.55 8.28 7.46 2gumC1 THR 393 HA -0.32 0.25 0.78 -0.75 4.39 4.34 2gumC1 THR 393 HB -0.28 -0.11 -0.12 -0.04 4.32 3.78 2gumC1 THR 393 HG23 -1.05 -0.02 -0.27 -0.04 1.22 -0.17 2gumC1 THR 394 H -0.25 0.48 0.18 -0.55 8.28 8.14 2gumC1 THR 394 HA 0.06 0.38 1.11 -0.75 4.39 5.19 2gumC1 THR 394 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 2gumC1 THR 394 HG23 0.12 0.00 -0.31 -0.04 1.22 0.99 2gumC1 PHE 395 H 0.32 0.74 0.29 -0.55 8.34 9.14 2gumC1 PHE 395 HA 0.11 0.13 0.91 -0.75 4.62 5.02 2gumC1 PHE 395 HB2 0.10 -0.01 0.02 -0.04 3.15 3.22 2gumC1 PHE 395 HB3 0.12 -0.00 0.03 -0.04 3.06 3.18 2gumC1 PHE 395 HD2 0.05 0.10 -0.05 -0.04 7.28 7.33 2gumC1 PHE 395 HE2 -0.48 -0.00 -0.15 -0.04 7.38 6.71 2gumC1 PHE 395 HZ -0.10 -0.00 -0.14 -0.04 7.32 7.04 2gumC1 THR 396 H 0.35 0.13 0.25 -0.55 8.28 8.46 2gumC1 THR 396 HA 0.26 0.43 1.11 -0.75 4.39 5.44 2gumC1 THR 396 HB 0.21 -0.13 0.16 -0.04 4.32 4.52 2gumC1 THR 396 HG23 0.14 0.02 -0.05 -0.04 1.22 1.29 2gumC1 THR 397 H 0.25 0.66 0.34 -0.55 8.28 8.98 2gumC1 THR 397 HA 0.20 0.13 0.83 -0.75 4.39 4.80 2gumC1 THR 397 HB 0.27 0.03 0.07 -0.04 4.32 4.65 2gumC1 THR 397 HG23 0.17 -0.02 -0.54 -0.04 1.22 0.79 2gumC1 ASN 398 H 0.21 0.17 0.21 -0.55 8.53 8.57 2gumC1 ASN 398 HA 0.07 0.18 0.66 -0.75 4.76 4.91 2gumC1 ASN 398 HB2 0.18 0.10 0.15 -0.04 2.88 3.28 2gumC1 ASN 398 HB3 0.10 -0.10 0.21 -0.04 2.79 2.95 2gumC1 ASN 398 HD21 0.08 0.01 0.05 -0.04 7.03 7.13 2gumC1 ASN 398 HD22 0.13 0.04 0.09 -0.04 7.74 7.96 2gumC1 LEU 399 H -0.01 0.20 0.14 -0.55 8.37 8.15 2gumC1 LEU 399 HA -0.17 0.12 0.39 -0.75 4.35 3.93 2gumC1 LEU 399 HB2 -0.06 0.01 0.01 -0.04 1.64 1.56 2gumC1 LEU 399 HB3 -0.21 0.02 0.03 -0.04 1.64 1.45 2gumC1 LEU 399 HG -0.22 0.13 -0.21 -0.04 1.64 1.30 2gumC1 LEU 399 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 2gumC1 LEU 399 HD23 -1.04 -0.01 -0.35 -0.04 0.89 -0.55 2gumC1 THR 400 H 0.18 -0.02 -0.24 -0.55 8.28 7.66 2gumC1 THR 400 HA 0.21 0.10 0.70 -0.75 4.39 4.64 2gumC1 THR 400 HB 0.12 -0.04 0.10 -0.04 4.32 4.46 2gumC1 THR 400 HG23 0.06 0.09 -0.05 -0.04 1.22 1.29 2gumC1 GLU 401 H 0.12 0.07 0.22 -0.55 8.60 8.46 2gumC1 GLU 401 HA -0.30 0.13 0.35 -0.75 4.29 3.70 2gumC1 GLU 401 HB2 -0.03 -0.07 0.32 -0.04 2.09 2.27 2gumC1 GLU 401 HB3 -0.11 0.03 0.32 -0.04 1.99 2.19 2gumC1 GLU 401 HG2 -0.85 0.05 -1.43 -0.04 2.34 0.06 2gumC1 GLU 401 HG3 -0.06 0.01 0.68 -0.04 2.34 2.94 2gumC1 TYR 402 H 0.04 0.75 0.31 -0.55 8.29 8.83 2gumC1 TYR 402 HA 0.01 0.21 0.80 -0.75 4.56 4.83 2gumC1 TYR 402 HB2 0.05 -0.09 -0.00 -0.04 3.06 2.97 2gumC1 TYR 402 HB3 0.01 -0.06 -0.16 -0.04 2.98 2.73 2gumC1 TYR 402 HD2 -0.00 -0.04 -0.27 -0.04 7.15 6.79 2gumC1 TYR 402 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.61 2gumC1 PRO 403 HA -0.15 0.04 0.43 -0.51 4.44 4.26 2gumC1 PRO 403 HB2 -0.32 -0.04 0.17 -0.04 2.28 2.06 2gumC1 PRO 403 HB3 -0.17 0.05 0.08 -0.04 2.02 1.94 2gumC1 PRO 403 HG2 -0.23 0.08 0.08 -0.04 2.03 1.92 2gumC1 PRO 403 HG3 -0.16 0.07 0.04 -0.04 2.03 1.95 2gumC1 PRO 403 HD2 -0.94 0.08 0.15 -0.04 3.68 2.93 2gumC1 PRO 403 HD3 -0.27 0.33 0.26 -0.04 3.65 3.93 2gumC1 LEU 404 H -0.13 0.25 0.28 -0.55 8.37 8.22 2gumC1 LEU 404 HA -0.04 0.06 0.30 -0.75 4.35 3.92 2gumC1 LEU 404 HB2 -0.43 0.07 0.17 -0.04 1.64 1.41 2gumC1 LEU 404 HB3 -0.26 0.01 0.04 -0.04 1.64 1.39 2gumC1 LEU 404 HG -0.28 0.04 -0.00 -0.04 1.64 1.35 2gumC1 LEU 404 HD13 -0.40 -0.01 -0.02 -0.04 0.93 0.46 2gumC1 LEU 404 HD23 -0.79 -0.02 -0.03 -0.04 0.89 0.02 2gumC1 SER 405 H -0.12 0.06 -0.32 -0.55 8.46 7.53 2gumC1 SER 405 HA -0.08 0.11 0.37 -0.75 4.49 4.14 2gumC1 SER 405 HB2 -0.06 0.04 0.03 -0.04 3.95 3.92 2gumC1 SER 405 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.84 2gumC1 ARG 406 H -0.13 0.55 -0.44 -0.55 8.46 7.89 2gumC1 ARG 406 HA -0.06 0.10 0.48 -0.75 4.34 4.11 2gumC1 ARG 406 HB2 -0.21 -0.07 0.10 -0.04 1.90 1.67 2gumC1 ARG 406 HB3 -0.33 0.13 0.03 -0.04 1.80 1.59 2gumC1 ARG 406 HG2 0.00 -0.14 0.16 -0.04 1.67 1.66 2gumC1 ARG 406 HG3 -0.06 0.14 0.15 -0.04 1.67 1.85 2gumC1 ARG 406 HD2 -0.18 -0.05 -0.04 -0.04 3.22 2.91 2gumC1 ARG 406 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17 2gumC1 VAL 407 H -0.00 0.42 -0.54 -0.55 8.24 7.57 2gumC1 VAL 407 HA 0.07 0.16 0.74 -0.75 4.13 4.34 2gumC1 VAL 407 HB -0.02 0.19 0.21 -0.04 2.12 2.45 2gumC1 VAL 407 HG13 -0.03 -0.07 -0.11 -0.04 0.97 0.72 2gumC1 VAL 407 HG23 0.15 -0.01 -0.06 -0.04 0.95 0.98 2gumC1 ASP 408 H 0.02 0.64 0.31 -0.55 8.40 8.83 2gumC1 ASP 408 HA 0.03 0.03 0.36 -0.75 4.63 4.29 2gumC1 ASP 408 HB2 0.04 0.01 -0.01 -0.04 2.71 2.71 2gumC1 ASP 408 HB3 0.02 -0.03 0.05 -0.04 2.70 2.69 2gumC1 LEU 409 H 0.00 0.21 0.24 -0.55 8.37 8.28 2gumC1 LEU 409 HA -0.03 0.03 0.37 -0.75 4.35 3.97 2gumC1 LEU 409 HB2 0.11 0.28 -0.02 -0.04 1.64 1.97 2gumC1 LEU 409 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 2gumC1 LEU 409 HG 0.08 -0.08 -0.18 -0.04 1.64 1.41 2gumC1 LEU 409 HD13 0.29 0.01 -0.13 -0.04 0.93 1.07 2gumC1 LEU 409 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 2gumC1 GLY 410 H -0.02 0.43 -0.64 -0.55 8.43 7.64 2gumC1 GLY 410 HA2 -0.04 -0.11 0.48 -0.51 4.01 3.83 2gumC1 GLY 410 HA3 -0.06 0.03 0.31 -0.51 4.01 3.78 2gumC1 ASP 411 H -0.06 0.81 -0.04 -0.55 8.40 8.56 2gumC1 ASP 411 HA -0.08 0.05 0.47 -0.75 4.63 4.31 2gumC1 ASP 411 HB2 -0.08 0.35 0.04 -0.04 2.71 2.99 2gumC1 ASP 411 HB3 -0.06 -0.07 0.03 -0.04 2.70 2.56 2gumC1 CYS 412 H -0.04 0.12 -0.16 -0.55 8.50 7.88 2gumC1 CYS 412 HA 0.01 0.16 0.52 -0.75 4.58 4.51 2gumC1 CYS 412 HB2 0.08 -0.01 0.06 -0.04 2.97 3.06 2gumC1 CYS 412 HB3 0.03 0.20 0.05 -0.04 2.97 3.20 2gumC1 ILE 413 H -0.13 0.19 -0.30 -0.55 8.25 7.47 2gumC1 ILE 413 HA -0.49 0.02 0.22 -0.75 4.18 3.17 2gumC1 ILE 413 HB -0.31 0.05 0.09 -0.04 1.89 1.69 2gumC1 ILE 413 HG12 -0.57 -0.04 -0.08 -0.04 1.49 0.77 2gumC1 ILE 413 HG13 -0.20 -0.06 0.00 -0.04 1.21 0.90 2gumC1 ILE 413 HG23 -0.77 0.00 -0.20 -0.04 0.93 -0.08 2gumC1 ILE 413 HD13 -0.21 0.03 -0.01 -0.04 0.88 0.65 2gumC1 GLY 414 H -0.17 0.23 -0.12 -0.55 8.43 7.82 2gumC1 GLY 414 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2gumC1 GLY 414 HA3 -0.08 0.08 0.25 -0.51 4.01 3.75 2gumC1 LYS 415 H -0.01 0.22 -0.40 -0.55 8.42 7.68 2gumC1 LYS 415 HA 0.03 0.04 0.40 -0.75 4.32 4.04 2gumC1 LYS 415 HB2 0.04 0.05 0.18 -0.04 1.87 2.10 2gumC1 LYS 415 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2gumC1 LYS 415 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 2gumC1 LYS 415 HG3 -0.01 0.15 0.12 -0.04 1.46 1.67 2gumC1 LYS 415 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2gumC1 LYS 415 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2gumC1 LYS 415 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.85 2gumC1 LYS 415 HE3 -0.03 0.18 -0.02 -0.04 2.99 3.08 2gumC1 ASP 416 H 0.11 0.71 0.10 -0.55 8.40 8.77 2gumC1 ASP 416 HA 0.11 -0.00 0.38 -0.75 4.63 4.37 2gumC1 ASP 416 HB2 0.45 0.03 0.06 -0.04 2.71 3.21 2gumC1 ASP 416 HB3 0.19 -0.06 0.00 -0.04 2.70 2.79 2gumC1 ALA 417 H 0.27 0.72 -0.20 -0.55 8.40 8.64 2gumC1 ALA 417 HA 0.24 -0.04 0.32 -0.75 4.34 4.10 2gumC1 ALA 417 HB3 0.26 0.02 0.02 -0.04 1.41 1.66 2gumC1 ARG 418 H 0.11 0.52 -0.16 -0.55 8.46 8.38 2gumC1 ARG 418 HA 0.04 -0.02 0.40 -0.75 4.34 4.01 2gumC1 ARG 418 HB2 0.06 0.14 0.19 -0.04 1.90 2.24 2gumC1 ARG 418 HB3 0.05 0.07 0.13 -0.04 1.80 2.00 2gumC1 ARG 418 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 2gumC1 ARG 418 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 2gumC1 ARG 418 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 2gumC1 ARG 418 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2gumC1 ASP 419 H 0.07 0.64 -0.03 -0.55 8.40 8.53 2gumC1 ASP 419 HA 0.04 -0.00 0.39 -0.75 4.63 4.31 2gumC1 ASP 419 HB2 0.06 0.07 0.17 -0.04 2.71 2.97 2gumC1 ASP 419 HB3 0.04 -0.04 0.00 -0.04 2.70 2.66 2gumC1 ALA 420 H 0.06 0.71 -0.10 -0.55 8.40 8.53 2gumC1 ALA 420 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 2gumC1 ALA 420 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2gumC1 MET 421 H 0.05 0.88 0.03 -0.55 8.47 8.88 2gumC1 MET 421 HA 0.03 -0.05 0.30 -0.75 4.52 4.05 2gumC1 MET 421 HB2 0.02 0.41 0.14 -0.04 2.15 2.69 2gumC1 MET 421 HB3 -0.01 -0.00 0.01 -0.04 2.03 1.99 2gumC1 MET 421 HG2 -0.08 -0.01 -0.06 -0.04 2.63 2.45 2gumC1 MET 421 HG3 -0.03 -0.06 -0.03 -0.04 2.56 2.39 2gumC1 MET 421 HE3 -0.01 0.02 -0.27 -0.04 2.10 1.80 2gumC1 ASP 422 H 0.04 0.76 -0.19 -0.55 8.40 8.46 2gumC1 ASP 422 HA 0.10 -0.02 0.46 -0.75 4.63 4.42 2gumC1 ASP 422 HB2 0.05 0.14 0.15 -0.04 2.71 3.00 2gumC1 ASP 422 HB3 0.07 -0.08 0.02 -0.04 2.70 2.67 2gumC1 ARG 423 H 0.06 0.59 -0.03 -0.55 8.46 8.53 2gumC1 ARG 423 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 2gumC1 ARG 423 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 2gumC1 ARG 423 HB3 0.04 0.12 0.22 -0.04 1.80 2.13 2gumC1 ARG 423 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 2gumC1 ARG 423 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 2gumC1 ARG 423 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2gumC1 ARG 423 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2gumC1 ILE 424 H 0.07 0.65 -0.16 -0.55 8.25 8.27 2gumC1 ILE 424 HA 0.05 -0.00 0.40 -0.75 4.18 3.88 2gumC1 ILE 424 HB 0.09 0.15 0.07 -0.04 1.89 2.16 2gumC1 ILE 424 HG12 0.03 -0.06 -0.06 -0.04 1.49 1.36 2gumC1 ILE 424 HG13 0.04 0.05 -0.02 -0.04 1.21 1.23 2gumC1 ILE 424 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.88 2gumC1 ILE 424 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2gumC1 PHE 425 H 0.24 0.65 -0.03 -0.55 8.34 8.64 2gumC1 PHE 425 HA 0.20 -0.04 0.37 -0.75 4.62 4.40 2gumC1 PHE 425 HB2 0.00 0.08 0.12 -0.04 3.15 3.32 2gumC1 PHE 425 HB3 0.03 0.10 0.18 -0.04 3.06 3.33 2gumC1 PHE 425 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.17 2gumC1 PHE 425 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.18 2gumC1 PHE 425 HZ 0.05 0.14 0.05 -0.04 7.32 7.52 2gumC1 ALA 426 H 0.16 0.64 -0.17 -0.55 8.40 8.48 2gumC1 ALA 426 HA -0.08 -0.04 0.42 -0.75 4.34 3.89 2gumC1 ALA 426 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2gumC1 ARG 427 H 0.00 0.60 0.07 -0.55 8.46 8.58 2gumC1 ARG 427 HA -0.04 -0.02 0.36 -0.75 4.34 3.88 2gumC1 ARG 427 HB2 -0.02 -0.04 0.14 -0.04 1.90 1.95 2gumC1 ARG 427 HB3 -0.01 0.07 0.16 -0.04 1.80 1.98 2gumC1 ARG 427 HG2 -0.06 0.01 -0.24 -0.04 1.67 1.34 2gumC1 ARG 427 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.63 2gumC1 ARG 427 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2gumC1 ARG 427 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2gumC1 ARG 428 H -0.07 0.42 -0.38 -0.55 8.46 7.88 2gumC1 ARG 428 HA -0.21 0.23 1.17 -0.75 4.34 4.78 2gumC1 ARG 428 HB2 -0.20 -0.05 -0.15 -0.04 1.90 1.47 2gumC1 ARG 428 HB3 -0.27 0.08 0.01 -0.04 1.80 1.57 2gumC1 ARG 428 HG2 -1.36 -0.01 -0.23 -0.04 1.67 0.03 2gumC1 ARG 428 HG3 -0.43 -0.00 0.09 -0.04 1.67 1.29 2gumC1 ARG 428 HD2 -0.21 -0.01 -0.04 -0.04 3.22 2.91 2gumC1 ARG 428 HD3 -0.38 -0.02 -0.10 -0.04 3.22 2.68 2gumC1 TYR 429 H -0.14 0.64 0.28 -0.55 8.29 8.53 2gumC1 TYR 429 HA -0.10 0.23 1.21 -0.75 4.56 5.15 2gumC1 TYR 429 HB2 -0.26 0.06 0.04 -0.04 3.06 2.86 2gumC1 TYR 429 HB3 -0.01 -0.11 0.05 -0.04 2.98 2.87 2gumC1 TYR 429 HD2 -0.55 0.00 -0.12 -0.04 7.15 6.45 2gumC1 TYR 429 HE2 -0.24 -0.02 -0.11 -0.04 6.85 6.44 2gumC1 ASN 430 H -0.46 0.53 0.22 -0.55 8.53 8.27 2gumC1 ASN 430 HA -0.66 0.08 0.40 -0.75 4.76 3.82 2gumC1 ASN 430 HB2 -0.12 -0.04 0.10 -0.04 2.88 2.78 2gumC1 ASN 430 HB3 -0.34 0.05 0.17 -0.04 2.79 2.63 2gumC1 ASN 430 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 2gumC1 ASN 430 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 2gumC1 ALA 431 H -0.11 0.12 -0.35 -0.55 8.40 7.51 2gumC1 ALA 431 HA -0.02 0.21 0.78 -0.75 4.34 4.55 2gumC1 ALA 431 HB3 -0.04 0.00 0.05 -0.04 1.41 1.39 2gumC1 THR 432 H 0.04 0.37 -0.15 -0.55 8.28 8.00 2gumC1 THR 432 HA -0.02 0.14 0.85 -0.75 4.39 4.61 2gumC1 THR 432 HB 0.32 0.04 0.01 -0.04 4.32 4.65 2gumC1 THR 432 HG23 -0.09 -0.04 0.14 -0.04 1.22 1.19 2gumC1 HIS 433 H 0.18 0.71 0.31 -0.55 8.41 9.06 2gumC1 HIS 433 HA 0.10 0.23 1.07 -0.75 4.63 5.27 2gumC1 HIS 433 HB2 0.27 -0.00 -0.01 -0.04 3.26 3.47 2gumC1 HIS 433 HB3 0.13 -0.11 -0.05 -0.04 3.20 3.13 2gumC1 HIS 433 HD2 0.09 -0.10 -0.29 -0.04 6.97 6.63 2gumC1 HIS 433 HE1 0.10 0.00 -0.05 -0.04 7.75 7.76 2gumC1 ILE 434 H 0.18 0.57 0.34 -0.55 8.25 8.80 2gumC1 ILE 434 HA 0.30 0.15 0.98 -0.75 4.18 4.86 2gumC1 ILE 434 HB 0.06 0.01 -0.01 -0.04 1.89 1.91 2gumC1 ILE 434 HG12 0.06 -0.03 -0.09 -0.04 1.49 1.39 2gumC1 ILE 434 HG13 0.11 0.09 -0.36 -0.04 1.21 1.01 2gumC1 ILE 434 HG23 0.05 0.05 0.04 -0.04 0.93 1.03 2gumC1 ILE 434 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 2gumC1 LYS 435 H -0.11 0.08 0.14 -0.55 8.42 7.98 2gumC1 LYS 435 HA -0.14 0.23 0.57 -0.75 4.32 4.24 2gumC1 LYS 435 HB2 -0.24 -0.06 0.06 -0.04 1.87 1.59 2gumC1 LYS 435 HB3 -0.23 0.11 0.01 -0.04 1.79 1.64 2gumC1 LYS 435 HG2 -0.59 0.04 -0.02 -0.04 1.46 0.85 2gumC1 LYS 435 HG3 -1.17 -0.06 0.04 -0.04 1.46 0.23 2gumC1 LYS 435 HD2 -0.42 -0.02 -0.00 -0.04 1.69 1.21 2gumC1 LYS 435 HD3 -0.34 0.03 -0.03 -0.04 1.68 1.30 2gumC1 LYS 435 HE2 -0.66 0.01 -0.05 -0.04 2.99 2.25 2gumC1 LYS 435 HE3 -1.55 -0.01 -0.02 -0.04 2.99 1.37 2gumC1 VAL 436 H -0.10 0.55 0.06 -0.55 8.24 8.21 2gumC1 VAL 436 HA -0.03 0.08 0.84 -0.75 4.13 4.27 2gumC1 VAL 436 HB -0.02 -0.02 -0.06 -0.04 2.12 1.98 2gumC1 VAL 436 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2gumC1 VAL 436 HG23 0.01 0.04 -0.35 -0.04 0.95 0.61 2gumC1 GLY 437 H -0.03 0.09 0.03 -0.55 8.43 7.98 2gumC1 GLY 437 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.77 2gumC1 GLY 437 HA3 -0.01 0.13 0.54 -0.51 4.01 4.16 2gumC1 GLN 438 H -0.00 0.07 0.15 -0.55 8.47 8.14 2gumC1 GLN 438 HA -0.04 0.17 0.75 -0.75 4.36 4.49 2gumC1 GLN 438 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 2gumC1 GLN 438 HB3 -0.00 -0.08 0.06 -0.04 2.02 1.96 2gumC1 GLN 438 HG2 0.03 0.31 -0.20 -0.04 2.40 2.50 2gumC1 GLN 438 HG3 0.02 -0.06 0.00 -0.04 2.39 2.31 2gumC1 GLN 438 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 2gumC1 GLN 438 HE22 0.03 0.02 -0.07 -0.04 7.69 7.64 2gumC1 PRO 439 HA -0.14 0.19 0.49 -0.51 4.44 4.47 2gumC1 PRO 439 HB2 0.03 -0.05 0.04 -0.04 2.28 2.26 2gumC1 PRO 439 HB3 -0.16 -0.00 -0.02 -0.04 2.02 1.81 2gumC1 PRO 439 HG2 0.01 0.00 0.05 -0.04 2.03 2.04 2gumC1 PRO 439 HG3 -0.07 0.07 0.03 -0.04 2.03 2.02 2gumC1 PRO 439 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 2gumC1 PRO 439 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 2gumC1 GLN 440 H -0.16 0.74 0.49 -0.55 8.47 8.99 2gumC1 GLN 440 HA -0.05 0.12 1.07 -0.75 4.36 4.75 2gumC1 GLN 440 HB2 0.22 -0.02 0.12 -0.04 2.15 2.44 2gumC1 GLN 440 HB3 -0.11 -0.07 0.20 -0.04 2.02 1.99 2gumC1 GLN 440 HG2 0.04 -0.04 0.02 -0.04 2.40 2.37 2gumC1 GLN 440 HG3 0.03 0.26 0.11 -0.04 2.39 2.75 2gumC1 GLN 440 HE21 0.11 -0.05 0.03 -0.04 6.97 7.03 2gumC1 GLN 440 HE22 0.06 0.02 0.07 -0.04 7.69 7.80 2gumC1 TYR 441 H -0.11 0.17 0.27 -0.55 8.29 8.07 2gumC1 TYR 441 HA -0.04 0.47 1.24 -0.75 4.56 5.48 2gumC1 TYR 441 HB2 -0.07 0.05 0.17 -0.04 3.06 3.17 2gumC1 TYR 441 HB3 -0.03 -0.01 -0.03 -0.04 2.98 2.87 2gumC1 TYR 441 HD2 -0.07 -0.00 -0.12 -0.04 7.15 6.92 2gumC1 TYR 441 HE2 -0.06 0.05 -0.16 -0.04 6.85 6.65 2gumC1 TYR 442 H 0.12 0.63 0.33 -0.55 8.29 8.82 2gumC1 TYR 442 HA 0.16 0.11 0.91 -0.75 4.56 4.99 2gumC1 TYR 442 HB2 -0.15 -0.03 -0.10 -0.04 3.06 2.74 2gumC1 TYR 442 HB3 0.12 0.05 -0.07 -0.04 2.98 3.03 2gumC1 TYR 442 HD2 0.09 0.11 -0.31 -0.04 7.15 6.99 2gumC1 TYR 442 HE2 0.24 0.09 -0.29 -0.04 6.85 6.85 2gumC1 GLN 443 H 0.22 0.23 0.15 -0.55 8.47 8.52 2gumC1 GLN 443 HA -0.03 0.19 0.95 -0.75 4.36 4.72 2gumC1 GLN 443 HB2 -0.44 -0.02 -0.03 -0.04 2.15 1.62 2gumC1 GLN 443 HB3 0.03 -0.00 0.13 -0.04 2.02 2.13 2gumC1 GLN 443 HG2 -0.02 -0.02 -0.25 -0.04 2.40 2.07 2gumC1 GLN 443 HG3 -0.10 0.03 -0.11 -0.04 2.39 2.16 2gumC1 GLN 443 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 2gumC1 GLN 443 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.54 2gumC1 ALA 444 H 0.10 0.81 0.33 -0.55 8.40 9.10 2gumC1 ALA 444 HA 0.20 0.34 0.95 -0.75 4.34 5.07 2gumC1 ALA 444 HB3 0.30 -0.05 0.05 -0.04 1.41 1.67 2gumC1 ASN 445 H 0.24 0.44 0.36 -0.55 8.53 9.03 2gumC1 ASN 445 HA 0.08 0.01 0.51 -0.75 4.76 4.61 2gumC1 ASN 445 HB2 0.25 -0.03 0.18 -0.04 2.88 3.24 2gumC1 ASN 445 HB3 0.02 -0.01 0.13 -0.04 2.79 2.88 2gumC1 ASN 445 HD21 0.11 0.03 -0.01 -0.04 7.03 7.13 2gumC1 ASN 445 HD22 0.17 -0.03 0.07 -0.04 7.74 7.90 2gumC1 GLY 446 H -0.05 0.15 0.25 -0.55 8.43 8.24 2gumC1 GLY 446 HA2 -0.16 -0.01 0.42 -0.51 4.01 3.74 2gumC1 GLY 446 HA3 0.21 0.16 0.72 -0.51 4.01 4.59 2gumC1 GLY 447 H -0.01 0.28 -0.02 -0.55 8.43 8.14 2gumC1 GLY 447 HA2 -0.13 -0.02 0.29 -0.51 4.01 3.64 2gumC1 GLY 447 HA3 -0.26 0.28 0.55 -0.51 4.01 4.07 2gumC1 PHE 448 H 0.17 0.33 -0.05 -0.55 8.34 8.24 2gumC1 PHE 448 HA 0.02 0.30 1.05 -0.75 4.62 5.24 2gumC1 PHE 448 HB2 0.10 -0.06 0.04 -0.04 3.15 3.19 2gumC1 PHE 448 HB3 -0.04 0.01 -0.06 -0.04 3.06 2.94 2gumC1 PHE 448 HD2 0.23 0.12 -0.11 -0.04 7.28 7.48 2gumC1 PHE 448 HE2 -0.12 -0.02 -0.06 -0.04 7.38 7.13 2gumC1 PHE 448 HZ -0.03 0.01 -0.17 -0.04 7.32 7.08 2gumC1 LEU 449 H 0.15 0.47 0.22 -0.55 8.37 8.67 2gumC1 LEU 449 HA 0.01 0.20 0.89 -0.75 4.35 4.70 2gumC1 LEU 449 HB2 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2gumC1 LEU 449 HB3 0.12 -0.06 0.10 -0.04 1.64 1.75 2gumC1 LEU 449 HG 0.09 -0.01 -0.37 -0.04 1.64 1.31 2gumC1 LEU 449 HD13 -0.00 0.07 -0.15 -0.04 0.93 0.81 2gumC1 LEU 449 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.58 2gumC1 ILE 450 H 0.03 0.90 0.39 -0.55 8.25 9.02 2gumC1 ILE 450 HA 0.03 0.24 1.17 -0.75 4.18 4.87 2gumC1 ILE 450 HB -0.29 -0.04 0.07 -0.04 1.89 1.58 2gumC1 ILE 450 HG12 -0.39 -0.01 -0.28 -0.04 1.49 0.76 2gumC1 ILE 450 HG13 -0.20 0.07 -0.25 -0.04 1.21 0.78 2gumC1 ILE 450 HG23 -0.41 -0.00 -0.34 -0.04 0.93 0.14 2gumC1 ILE 450 HD13 -0.62 -0.01 -0.18 -0.04 0.88 0.03 2gumC1 ALA 451 H 0.14 0.69 0.39 -0.55 8.40 9.07 2gumC1 ALA 451 HA -0.45 0.22 0.88 -0.75 4.34 4.23 2gumC1 ALA 451 HB3 0.07 -0.03 0.10 -0.04 1.41 1.51 2gumC1 TYR 452 H -0.16 0.84 0.39 -0.55 8.29 8.81 2gumC1 TYR 452 HA -0.03 0.31 1.15 -0.75 4.56 5.23 2gumC1 TYR 452 HB2 0.03 -0.07 -0.29 -0.04 3.06 2.70 2gumC1 TYR 452 HB3 0.18 -0.03 0.01 -0.04 2.98 3.09 2gumC1 TYR 452 HD2 0.11 -0.02 -0.20 -0.04 7.15 6.99 2gumC1 TYR 452 HE2 0.02 0.06 -0.23 -0.04 6.85 6.66 2gumC1 GLN 453 H -0.48 0.72 0.28 -0.55 8.47 8.44 2gumC1 GLN 453 HA -0.26 0.23 0.94 -0.75 4.36 4.51 2gumC1 GLN 453 HB2 -0.18 -0.06 -0.04 -0.04 2.15 1.83 2gumC1 GLN 453 HB3 -0.23 -0.06 0.21 -0.04 2.02 1.89 2gumC1 GLN 453 HG2 -0.21 -0.07 -0.04 -0.04 2.40 2.04 2gumC1 GLN 453 HG3 -0.25 0.09 -0.19 -0.04 2.39 2.01 2gumC1 GLN 453 HE21 -0.13 0.19 -0.33 -0.04 6.97 6.66 2gumC1 GLN 453 HE22 -0.18 0.37 -0.10 -0.04 7.69 7.74 2gumC1 PRO 454 HA -0.31 0.13 0.56 -0.51 4.44 4.31 2gumC1 PRO 454 HB2 -0.05 0.13 0.14 -0.04 2.28 2.46 2gumC1 PRO 454 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 2gumC1 PRO 454 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2gumC1 PRO 454 HG3 0.10 -0.04 -0.00 -0.04 2.03 2.05 2gumC1 PRO 454 HD2 -0.12 0.24 0.15 -0.04 3.68 3.91 2gumC1 PRO 454 HD3 -0.18 0.21 0.01 -0.04 3.65 3.65 2gumC1 LEU 455 H -0.06 0.55 0.37 -0.55 8.37 8.69 2gumC1 LEU 455 HA -0.04 0.30 0.89 -0.75 4.35 4.76 2gumC1 LEU 455 HB2 -0.12 -0.08 -0.21 -0.04 1.64 1.19 2gumC1 LEU 455 HB3 -0.01 -0.12 -0.01 -0.04 1.64 1.47 2gumC1 LEU 455 HG -0.29 0.08 -0.31 -0.04 1.64 1.08 2gumC1 LEU 455 HD13 -0.89 -0.03 -0.20 -0.04 0.93 -0.24 2gumC1 LEU 455 HD23 -0.09 0.04 -0.17 -0.04 0.89 0.63 2gumC1 LEU 456 H 0.17 0.18 0.20 -0.55 8.37 8.37 2gumC1 LEU 456 HA 0.12 -0.01 0.59 -0.75 4.35 4.29 2gumC1 LEU 456 HB2 0.05 0.12 -0.10 -0.04 1.64 1.66 2gumC1 LEU 456 HB3 0.05 0.00 -0.03 -0.04 1.64 1.62 2gumC1 LEU 456 HG 0.02 0.25 -0.14 -0.04 1.64 1.73 2gumC1 LEU 456 HD13 0.04 -0.06 0.12 -0.04 0.93 1.00 2gumC1 LEU 456 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 2gumC1 SER 457 H 0.01 0.09 0.17 -0.55 8.46 8.18 2gumC1 SER 457 HA -0.66 0.30 0.81 -0.75 4.49 4.19 2gumC1 SER 457 HB2 -0.30 -0.05 0.19 -0.04 3.95 3.75 2gumC1 SER 457 HB3 -0.44 -0.03 0.15 -0.04 3.93 3.57 2gumC1 ASN 458 H -0.16 0.53 0.28 -0.55 8.53 8.63 2gumC1 ASN 458 HA -0.02 0.09 0.38 -0.75 4.76 4.45 2gumC1 ASN 458 HB2 -0.04 -0.05 0.06 -0.04 2.88 2.81 2gumC1 ASN 458 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 2gumC1 ASN 458 HD21 0.00 0.03 -0.34 -0.04 7.03 6.68 2gumC1 ASN 458 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.67 2gumC1 THR 459 H -0.07 0.01 -0.21 -0.55 8.28 7.46 2gumC1 THR 459 HA -0.02 0.03 0.11 -0.75 4.39 3.76 2gumC1 THR 459 HB -0.02 0.04 -0.07 -0.04 4.32 4.22 2gumC1 THR 459 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21 2gumC1 SER 491 HA 0.00 -0.06 0.14 -0.75 4.49 3.82 2gumC1 SER 491 HB2 0.01 -0.14 0.18 -0.04 3.95 3.96 2gumC1 SER 491 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 2gumC1 VAL 492 H 0.02 0.06 0.13 -0.55 8.24 7.90 2gumC1 VAL 492 HA 0.00 0.24 0.91 -0.75 4.13 4.53 2gumC1 VAL 492 HB 0.03 -0.07 0.03 -0.04 2.12 2.07 2gumC1 VAL 492 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 2gumC1 VAL 492 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 2gumC1 GLU 493 H 0.03 0.49 0.33 -0.55 8.60 8.91 2gumC1 GLU 493 HA 0.02 0.13 0.66 -0.75 4.29 4.35 2gumC1 GLU 493 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 2gumC1 GLU 493 HB3 0.02 0.13 -0.16 -0.04 1.99 1.94 2gumC1 GLU 493 HG2 0.07 0.05 -0.09 -0.04 2.34 2.33 2gumC1 GLU 493 HG3 0.10 -0.06 -0.23 -0.04 2.34 2.11 2gumC1 ARG 494 H -0.04 0.23 0.17 -0.55 8.46 8.27 2gumC1 ARG 494 HA -0.07 0.11 0.97 -0.75 4.34 4.60 2gumC1 ARG 494 HB2 -0.15 -0.03 0.13 -0.04 1.90 1.81 2gumC1 ARG 494 HB3 -0.17 0.13 -0.01 -0.04 1.80 1.71 2gumC1 ARG 494 HG2 -0.20 0.06 0.09 -0.04 1.67 1.58 2gumC1 ARG 494 HG3 -0.23 -0.06 -0.09 -0.04 1.67 1.25 2gumC1 ARG 494 HD2 -0.44 0.07 0.04 -0.04 3.22 2.85 2gumC1 ARG 494 HD3 -1.28 -0.02 0.01 -0.04 3.22 1.90 2gumC1 ILE 495 H -0.08 0.11 0.11 -0.55 8.25 7.84 2gumC1 ILE 495 HA -0.09 0.06 0.46 -0.75 4.18 3.85 2gumC1 ILE 495 HB -0.11 -0.01 -0.01 -0.04 1.89 1.73 2gumC1 ILE 495 HG12 -0.09 -0.03 0.03 -0.04 1.49 1.35 2gumC1 ILE 495 HG13 -0.17 -0.01 -0.10 -0.04 1.21 0.89 2gumC1 ILE 495 HG23 -0.15 0.02 -0.16 -0.04 0.93 0.59 2gumC1 ILE 495 HD13 -0.23 0.00 -0.16 -0.04 0.88 0.45 2gumC1 LYS 496 H -0.11 0.15 0.19 -0.55 8.42 8.10 2gumC1 LYS 496 HA -0.12 0.16 0.90 -0.75 4.32 4.51 2gumC1 LYS 496 HB2 -0.09 -0.05 0.16 -0.04 1.87 1.85 2gumC1 LYS 496 HB3 -0.09 0.02 0.00 -0.04 1.79 1.68 2gumC1 LYS 496 HG2 -0.08 0.11 -0.14 -0.04 1.46 1.31 2gumC1 LYS 496 HG3 -0.06 -0.03 -0.00 -0.04 1.46 1.33 2gumC1 LYS 496 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 2gumC1 LYS 496 HD3 -0.10 0.12 -0.04 -0.04 1.68 1.62 2gumC1 LYS 496 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 2gumC1 LYS 496 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 2gumC1 THR 497 H -0.16 0.16 0.17 -0.55 8.28 7.89 2gumC1 THR 497 HA -0.35 0.32 1.10 -0.75 4.39 4.71 2gumC1 THR 497 HB -0.27 -0.01 0.15 -0.04 4.32 4.15 2gumC1 THR 497 HG23 -0.85 0.09 -0.03 -0.04 1.22 0.39 2gumC1 THR 498 H -0.31 0.58 0.32 -0.55 8.28 8.32 2gumC1 THR 498 HA -0.10 0.05 0.53 -0.75 4.39 4.12 2gumC1 THR 498 HB -0.11 -0.00 0.19 -0.04 4.32 4.36 2gumC1 THR 498 HG23 0.09 0.08 0.10 -0.04 1.22 1.45 2gumC1 SER 499 H -0.03 0.10 0.21 -0.55 8.46 8.19 2gumC1 SER 499 HA -0.04 0.22 0.63 -0.75 4.49 4.54 2gumC1 SER 499 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 2gumC1 SER 499 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2gumC1 SER 500 H 0.07 0.04 -0.08 -0.55 8.46 7.94 2gumC1 SER 500 HA 0.10 0.24 1.04 -0.75 4.49 5.12 2gumC1 SER 500 HB2 0.07 0.08 0.03 -0.04 3.95 4.09 2gumC1 SER 500 HB3 0.11 0.01 0.16 -0.04 3.93 4.17 2gumC1 ILE 501 H 0.13 0.27 0.15 -0.55 8.25 8.25 2gumC1 ILE 501 HA 0.23 0.19 0.64 -0.75 4.18 4.49 2gumC1 ILE 501 HB 0.19 0.10 0.01 -0.04 1.89 2.14 2gumC1 ILE 501 HG12 0.24 0.07 -0.03 -0.04 1.49 1.74 2gumC1 ILE 501 HG13 -0.18 -0.10 0.10 -0.04 1.21 0.99 2gumC1 ILE 501 HG23 0.12 0.01 -0.09 -0.04 0.93 0.93 2gumC1 ILE 501 HD13 -0.31 0.01 -0.01 -0.04 0.88 0.54 2gumC1 GLU 502 H 0.11 0.08 -0.21 -0.55 8.60 8.04 2gumC1 GLU 502 HA -0.03 0.11 0.34 -0.75 4.29 3.96 2gumC1 GLU 502 HB2 0.09 0.01 0.04 -0.04 2.09 2.19 2gumC1 GLU 502 HB3 0.03 0.06 0.04 -0.04 1.99 2.09 2gumC1 GLU 502 HG2 0.07 -0.05 0.07 -0.04 2.34 2.40 2gumC1 GLU 502 HG3 0.04 0.08 0.04 -0.04 2.34 2.47 2gumC1 PHE 503 H 0.36 0.18 -0.20 -0.55 8.34 8.13 2gumC1 PHE 503 HA 0.00 0.07 0.39 -0.75 4.62 4.32 2gumC1 PHE 503 HB2 0.02 0.04 0.06 -0.04 3.15 3.23 2gumC1 PHE 503 HB3 0.03 0.01 0.10 -0.04 3.06 3.15 2gumC1 PHE 503 HD2 0.06 0.01 -0.08 -0.04 7.28 7.23 2gumC1 PHE 503 HE2 0.21 0.06 0.02 -0.04 7.38 7.63 2gumC1 PHE 503 HZ 0.39 0.17 0.01 -0.04 7.32 7.85 2gumC1 ALA 504 H -1.32 0.27 -0.27 -0.55 8.40 6.52 2gumC1 ALA 504 HA -0.51 0.13 0.55 -0.75 4.34 3.75 2gumC1 ALA 504 HB3 -1.00 0.03 0.07 -0.04 1.41 0.47 2gumC1 ARG 505 H -0.25 0.29 -0.09 -0.55 8.46 7.85 2gumC1 ARG 505 HA -0.12 0.32 0.80 -0.75 4.34 4.58 2gumC1 ARG 505 HB2 -0.07 -0.04 0.15 -0.04 1.90 1.91 2gumC1 ARG 505 HB3 -0.07 0.04 0.15 -0.04 1.80 1.88 2gumC1 ARG 505 HG2 -0.20 0.13 0.03 -0.04 1.67 1.60 2gumC1 ARG 505 HG3 -0.14 0.01 -0.03 -0.04 1.67 1.46 2gumC1 ARG 505 HD2 -0.04 -0.09 -0.05 -0.04 3.22 2.99 2gumC1 ARG 505 HD3 -0.05 -0.08 -0.00 -0.04 3.22 3.05 2gumC1 LEU 506 H -0.06 0.65 0.01 -0.55 8.37 8.43 2gumC1 LEU 506 HA 0.04 0.03 0.43 -0.75 4.35 4.09 2gumC1 LEU 506 HB2 0.01 0.11 0.20 -0.04 1.64 1.92 2gumC1 LEU 506 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 2gumC1 LEU 506 HG -0.00 0.03 0.02 -0.04 1.64 1.65 2gumC1 LEU 506 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2gumC1 LEU 506 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 2gumC1 GLN 507 H -0.03 0.47 -0.19 -0.55 8.47 8.18 2gumC1 GLN 507 HA 0.05 0.01 0.34 -0.75 4.36 4.00 2gumC1 GLN 507 HB2 0.01 0.11 0.18 -0.04 2.15 2.40 2gumC1 GLN 507 HB3 -0.03 0.11 0.18 -0.04 2.02 2.25 2gumC1 GLN 507 HG2 0.06 0.05 -0.07 -0.04 2.40 2.40 2gumC1 GLN 507 HG3 0.07 -0.05 -0.21 -0.04 2.39 2.16 2gumC1 GLN 507 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 2gumC1 GLN 507 HE22 0.10 -0.05 -0.02 -0.04 7.69 7.68 2gumC1 PHE 508 H 0.12 0.43 -0.27 -0.55 8.34 8.07 2gumC1 PHE 508 HA 0.00 -0.01 0.30 -0.75 4.62 4.16 2gumC1 PHE 508 HB2 -0.11 -0.12 -0.17 -0.04 3.15 2.71 2gumC1 PHE 508 HB3 -0.10 0.25 0.00 -0.04 3.06 3.18 2gumC1 PHE 508 HD2 -0.07 0.04 -0.30 -0.04 7.28 6.91 2gumC1 PHE 508 HE2 -0.15 -0.02 -0.19 -0.04 7.38 6.98 2gumC1 PHE 508 HZ -0.24 0.01 -0.03 -0.04 7.32 7.02 2gumC1 THR 509 H 0.20 0.69 -0.15 -0.55 8.28 8.47 2gumC1 THR 509 HA 0.06 0.01 0.38 -0.75 4.39 4.08 2gumC1 THR 509 HB 0.10 0.03 0.17 -0.04 4.32 4.58 2gumC1 THR 509 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.14 2gumC1 TYR 510 H 0.17 0.82 -0.03 -0.55 8.29 8.69 2gumC1 TYR 510 HA -0.01 -0.01 0.42 -0.75 4.56 4.20 2gumC1 TYR 510 HB2 -0.00 0.01 0.10 -0.04 3.06 3.13 2gumC1 TYR 510 HB3 -0.00 0.10 0.12 -0.04 2.98 3.16 2gumC1 TYR 510 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 2gumC1 TYR 510 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 2gumC1 ASN 511 H 0.10 0.67 -0.16 -0.55 8.53 8.59 2gumC1 ASN 511 HA 0.02 -0.02 0.37 -0.75 4.76 4.38 2gumC1 ASN 511 HB2 -0.06 0.10 0.10 -0.04 2.88 2.98 2gumC1 ASN 511 HB3 -0.01 -0.07 -0.07 -0.04 2.79 2.61 2gumC1 ASN 511 HD21 0.09 -0.04 -0.11 -0.04 7.03 6.92 2gumC1 ASN 511 HD22 0.06 -0.04 -0.14 -0.04 7.74 7.58 2gumC1 HIS 512 H -0.15 0.63 -0.18 -0.55 8.41 8.16 2gumC1 HIS 512 HA -0.22 -0.01 0.39 -0.75 4.63 4.04 2gumC1 HIS 512 HB2 -0.68 0.12 0.13 -0.04 3.26 2.79 2gumC1 HIS 512 HB3 -0.26 0.10 0.15 -0.04 3.20 3.16 2gumC1 HIS 512 HD2 -0.11 0.01 -0.08 -0.04 6.97 6.75 2gumC1 HIS 512 HE1 -0.08 -0.01 -0.02 -0.04 7.75 7.60 2gumC1 ILE 513 H -0.09 0.56 -0.10 -0.55 8.25 8.07 2gumC1 ILE 513 HA -0.12 0.01 0.45 -0.75 4.18 3.76 2gumC1 ILE 513 HB -0.17 0.08 0.14 -0.04 1.89 1.90 2gumC1 ILE 513 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.39 2gumC1 ILE 513 HG13 -0.01 0.08 0.08 -0.04 1.21 1.32 2gumC1 ILE 513 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 2gumC1 ILE 513 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 2gumC1 GLN 514 H -0.31 0.78 -0.05 -0.55 8.47 8.35 2gumC1 GLN 514 HA -0.24 -0.02 0.40 -0.75 4.36 3.74 2gumC1 GLN 514 HB2 -0.68 0.03 0.09 -0.04 2.15 1.55 2gumC1 GLN 514 HB3 -0.21 0.06 0.16 -0.04 2.02 1.99 2gumC1 GLN 514 HG2 -0.11 -0.04 -0.24 -0.04 2.40 1.97 2gumC1 GLN 514 HG3 -0.13 -0.03 -0.00 -0.04 2.39 2.19 2gumC1 GLN 514 HE21 0.05 -0.01 -0.05 -0.04 6.97 6.91 2gumC1 GLN 514 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.61 2gumC1 ARG 515 H -0.14 0.74 -0.14 -0.55 8.46 8.36 2gumC1 ARG 515 HA -0.09 -0.03 0.38 -0.75 4.34 3.85 2gumC1 ARG 515 HB2 -0.08 0.13 0.13 -0.04 1.90 2.04 2gumC1 ARG 515 HB3 -0.15 0.11 0.13 -0.04 1.80 1.84 2gumC1 ARG 515 HG2 -0.06 -0.04 -0.06 -0.04 1.67 1.47 2gumC1 ARG 515 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.56 2gumC1 ARG 515 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.06 2gumC1 ARG 515 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.14 2gumC1 HIS 516 H -0.10 0.47 -0.20 -0.55 8.41 8.03 2gumC1 HIS 516 HA -0.13 -0.01 0.42 -0.75 4.63 4.15 2gumC1 HIS 516 HB2 -0.26 0.02 0.13 -0.04 3.26 3.12 2gumC1 HIS 516 HB3 -0.18 0.11 0.22 -0.04 3.20 3.31 2gumC1 HIS 516 HD2 -0.08 0.01 -0.15 -0.04 6.97 6.71 2gumC1 HIS 516 HE1 -0.05 0.00 -0.00 -0.04 7.75 7.66 2gumC1 VAL 517 H -0.04 0.74 0.05 -0.55 8.24 8.43 2gumC1 VAL 517 HA -0.15 -0.02 0.38 -0.75 4.13 3.59 2gumC1 VAL 517 HB -0.05 -0.06 0.06 -0.04 2.12 2.03 2gumC1 VAL 517 HG13 0.01 0.05 0.05 -0.04 0.97 1.04 2gumC1 VAL 517 HG23 -0.09 0.04 0.03 -0.04 0.95 0.89 2gumC1 ASN 518 H -0.11 0.66 -0.16 -0.55 8.53 8.37 2gumC1 ASN 518 HA -0.08 -0.00 0.45 -0.75 4.76 4.37 2gumC1 ASN 518 HB2 -0.09 0.12 0.14 -0.04 2.88 3.02 2gumC1 ASN 518 HB3 -0.07 -0.06 0.03 -0.04 2.79 2.65 2gumC1 ASN 518 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 2gumC1 ASN 518 HD22 -0.07 -0.01 -0.07 -0.04 7.74 7.55 2gumC1 ASP 519 H -0.14 0.53 -0.16 -0.55 8.40 8.08 2gumC1 ASP 519 HA -0.08 0.00 0.43 -0.75 4.63 4.23 2gumC1 ASP 519 HB2 -0.11 0.11 0.19 -0.04 2.71 2.86 2gumC1 ASP 519 HB3 -0.22 0.08 0.26 -0.04 2.70 2.78 2gumC1 MET 520 H -0.30 0.57 0.06 -0.55 8.47 8.25 2gumC1 MET 520 HA -0.11 0.02 0.42 -0.75 4.52 4.09 2gumC1 MET 520 HB2 -0.24 0.05 0.13 -0.04 2.15 2.05 2gumC1 MET 520 HB3 -0.11 -0.03 0.02 -0.04 2.03 1.87 2gumC1 MET 520 HG2 -0.79 0.18 0.11 -0.04 2.63 2.09 2gumC1 MET 520 HG3 -0.24 -0.02 0.02 -0.04 2.56 2.28 2gumC1 MET 520 HE3 -0.12 0.01 0.01 -0.04 2.10 1.96 2gumC1 LEU 521 H -0.11 0.63 -0.04 -0.55 8.37 8.30 2gumC1 LEU 521 HA -0.05 0.00 0.48 -0.75 4.35 4.02 2gumC1 LEU 521 HB2 -0.07 0.15 0.13 -0.04 1.64 1.81 2gumC1 LEU 521 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 2gumC1 LEU 521 HG -0.07 0.06 0.12 -0.04 1.64 1.70 2gumC1 LEU 521 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2gumC1 LEU 521 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 2gumC1 GLY 522 H -0.07 0.53 -0.31 -0.55 8.43 8.04 2gumC1 GLY 522 HA2 -0.03 -0.03 0.45 -0.51 4.01 3.88 2gumC1 GLY 522 HA3 -0.04 0.14 0.36 -0.51 4.01 3.96 2gumC1 ARG 523 H -0.05 0.55 -0.09 -0.55 8.46 8.32 2gumC1 ARG 523 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 2gumC1 ARG 523 HB2 -0.03 0.13 0.19 -0.04 1.90 2.15 2gumC1 ARG 523 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.73 2gumC1 ARG 523 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.59 2gumC1 ARG 523 HG3 -0.04 0.26 0.07 -0.04 1.67 1.91 2gumC1 ARG 523 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2gumC1 ARG 523 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 2gumC1 VAL 524 H -0.02 0.50 -0.20 -0.55 8.24 7.98 2gumC1 VAL 524 HA 0.05 -0.01 0.44 -0.75 4.13 3.86 2gumC1 VAL 524 HB -0.02 0.17 0.24 -0.04 2.12 2.46 2gumC1 VAL 524 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2gumC1 VAL 524 HG23 -0.01 0.06 0.03 -0.04 0.95 0.99 2gumC1 ALA 525 H 0.00 0.69 -0.04 -0.55 8.40 8.52 2gumC1 ALA 525 HA 0.07 -0.01 0.43 -0.75 4.34 4.07 2gumC1 ALA 525 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2gumC1 ILE 526 H 0.04 0.47 -0.24 -0.55 8.25 7.96 2gumC1 ILE 526 HA 0.05 0.04 0.46 -0.75 4.18 3.97 2gumC1 ILE 526 HB 0.02 0.07 0.15 -0.04 1.89 2.09 2gumC1 ILE 526 HG12 0.01 0.19 -0.13 -0.04 1.49 1.52 2gumC1 ILE 526 HG13 0.01 0.01 -0.06 -0.04 1.21 1.14 2gumC1 ILE 526 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2gumC1 ILE 526 HD13 -0.00 -0.03 -0.26 -0.04 0.88 0.55 2gumC1 ALA 527 H 0.06 0.67 0.01 -0.55 8.40 8.59 2gumC1 ALA 527 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2gumC1 ALA 527 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 2gumC1 TRP 528 H 0.25 0.59 -0.31 -0.55 7.97 7.96 2gumC1 TRP 528 HA -0.00 -0.02 0.34 -0.75 4.62 4.18 2gumC1 TRP 528 HB2 -0.01 0.07 0.11 -0.04 3.23 3.36 2gumC1 TRP 528 HB3 -0.01 0.12 0.16 -0.04 3.23 3.45 2gumC1 TRP 528 HD1 -0.01 0.03 -0.17 -0.04 7.22 7.02 2gumC1 TRP 528 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.11 2gumC1 TRP 528 HE3 -0.00 0.01 -0.01 -0.04 7.59 7.55 2gumC1 TRP 528 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 2gumC1 TRP 528 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 2gumC1 TRP 528 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 2gumC1 CYS 529 H 0.18 0.55 -0.07 -0.55 8.50 8.62 2gumC1 CYS 529 HA 0.06 -0.01 0.47 -0.75 4.58 4.35 2gumC1 CYS 529 HB2 0.11 0.02 0.16 -0.04 2.97 3.22 2gumC1 CYS 529 HB3 0.06 0.11 0.25 -0.04 2.97 3.35 2gumC1 GLU 530 H 0.00 0.65 -0.10 -0.55 8.60 8.61 2gumC1 GLU 530 HA -0.02 -0.01 0.43 -0.75 4.29 3.94 2gumC1 GLU 530 HB2 -0.04 0.12 0.22 -0.04 2.09 2.35 2gumC1 GLU 530 HB3 -0.07 -0.07 0.03 -0.04 1.99 1.83 2gumC1 GLU 530 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 2gumC1 GLU 530 HG3 -0.00 0.11 0.10 -0.04 2.34 2.50 2gumC1 LEU 531 H -0.12 0.72 -0.04 -0.55 8.37 8.39 2gumC1 LEU 531 HA -0.06 -0.04 0.47 -0.75 4.35 3.97 2gumC1 LEU 531 HB2 -0.15 -0.01 0.12 -0.04 1.64 1.57 2gumC1 LEU 531 HB3 -0.39 0.12 0.17 -0.04 1.64 1.51 2gumC1 LEU 531 HG -0.28 -0.00 -0.22 -0.04 1.64 1.09 2gumC1 LEU 531 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.91 2gumC1 LEU 531 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.55 2gumC1 GLN 532 H -0.30 0.65 -0.11 -0.55 8.47 8.15 2gumC1 GLN 532 HA -0.21 -0.02 0.41 -0.75 4.36 3.79 2gumC1 GLN 532 HB2 -0.12 0.09 0.17 -0.04 2.15 2.26 2gumC1 GLN 532 HB3 -0.13 -0.05 0.03 -0.04 2.02 1.83 2gumC1 GLN 532 HG2 -0.68 0.37 0.10 -0.04 2.40 2.14 2gumC1 GLN 532 HG3 -0.10 -0.06 0.01 -0.04 2.39 2.21 2gumC1 GLN 532 HE21 -0.99 -0.04 -0.05 -0.04 6.97 5.85 2gumC1 GLN 532 HE22 -1.68 0.11 0.02 -0.04 7.69 6.10 2gumC1 ASN 533 H -0.05 0.60 -0.09 -0.55 8.53 8.45 2gumC1 ASN 533 HA -0.00 -0.00 0.43 -0.75 4.76 4.43 2gumC1 ASN 533 HB2 0.01 0.14 0.22 -0.04 2.88 3.21 2gumC1 ASN 533 HB3 0.03 -0.07 0.05 -0.04 2.79 2.76 2gumC1 ASN 533 HD21 0.01 0.36 0.08 -0.04 7.03 7.44 2gumC1 ASN 533 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 2gumC1 HIS 534 H 0.09 0.67 -0.07 -0.55 8.41 8.55 2gumC1 HIS 534 HA -0.01 -0.03 0.44 -0.75 4.63 4.28 2gumC1 HIS 534 HB2 -0.04 0.17 0.17 -0.04 3.26 3.52 2gumC1 HIS 534 HB3 -0.05 0.10 0.22 -0.04 3.20 3.43 2gumC1 HIS 534 HD2 -0.03 -0.00 -0.02 -0.04 6.97 6.88 2gumC1 HIS 534 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2gumC1 GLU 535 H 0.05 0.63 -0.10 -0.55 8.60 8.64 2gumC1 GLU 535 HA -0.03 -0.03 0.45 -0.75 4.29 3.93 2gumC1 GLU 535 HB2 0.11 0.15 0.09 -0.04 2.09 2.40 2gumC1 GLU 535 HB3 0.19 -0.11 0.10 -0.04 1.99 2.13 2gumC1 GLU 535 HG2 0.02 -0.08 0.02 -0.04 2.34 2.26 2gumC1 GLU 535 HG3 0.01 0.35 0.12 -0.04 2.34 2.77 2gumC1 LEU 536 H 0.06 0.48 -0.33 -0.55 8.37 8.03 2gumC1 LEU 536 HA 0.15 -0.01 0.41 -0.75 4.35 4.15 2gumC1 LEU 536 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 2gumC1 LEU 536 HB3 0.05 0.19 0.15 -0.04 1.64 1.99 2gumC1 LEU 536 HG 0.12 -0.07 -0.21 -0.04 1.64 1.44 2gumC1 LEU 536 HD13 0.14 -0.02 0.02 -0.04 0.93 1.02 2gumC1 LEU 536 HD23 0.06 0.03 0.01 -0.04 0.89 0.95 2gumC1 THR 537 H 0.03 0.43 -0.30 -0.55 8.28 7.89 2gumC1 THR 537 HA 0.05 0.02 0.37 -0.75 4.39 4.08 2gumC1 THR 537 HB -0.09 0.12 0.14 -0.04 4.32 4.44 2gumC1 THR 537 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2gumC1 LEU 538 H -0.01 0.32 -0.15 -0.55 8.37 7.98 2gumC1 LEU 538 HA -0.08 0.03 0.55 -0.75 4.35 4.09 2gumC1 LEU 538 HB2 -0.20 0.13 0.16 -0.04 1.64 1.69 2gumC1 LEU 538 HB3 -0.23 -0.05 0.07 -0.04 1.64 1.39 2gumC1 LEU 538 HG -0.12 0.01 0.10 -0.04 1.64 1.59 2gumC1 LEU 538 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.82 2gumC1 LEU 538 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.73 2gumC1 TRP 539 H 0.21 0.54 -0.05 -0.55 7.97 8.12 2gumC1 TRP 539 HA 0.02 -0.05 0.41 -0.75 4.62 4.25 2gumC1 TRP 539 HB2 -0.08 0.14 0.18 -0.04 3.23 3.43 2gumC1 TRP 539 HB3 -0.14 -0.04 0.02 -0.04 3.23 3.03 2gumC1 TRP 539 HD1 -0.10 0.15 -0.22 -0.04 7.22 7.01 2gumC1 TRP 539 HE1 -0.08 -0.01 -0.05 -0.04 10.20 10.02 2gumC1 TRP 539 HE3 -0.06 -0.04 0.00 -0.04 7.59 7.45 2gumC1 TRP 539 HZ2 -0.04 -0.00 -0.04 -0.04 7.44 7.32 2gumC1 TRP 539 HZ3 -0.02 0.00 0.01 -0.04 7.13 7.08 2gumC1 TRP 539 HH2 -0.03 0.00 -0.05 -0.04 7.19 7.08 2gumC1 ASN 540 H 0.22 0.55 -0.26 -0.55 8.53 8.50 2gumC1 ASN 540 HA 0.27 0.01 0.38 -0.75 4.76 4.66 2gumC1 ASN 540 HB2 0.10 0.15 0.15 -0.04 2.88 3.24 2gumC1 ASN 540 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 2gumC1 ASN 540 HD21 0.12 -0.02 -0.07 -0.04 7.03 7.01 2gumC1 ASN 540 HD22 0.08 -0.03 -0.04 -0.04 7.74 7.70 2gumC1 GLU 541 H 0.04 0.38 -0.22 -0.55 8.60 8.26 2gumC1 GLU 541 HA 0.02 0.09 0.67 -0.75 4.29 4.31 2gumC1 GLU 541 HB2 -0.04 0.10 0.20 -0.04 2.09 2.31 2gumC1 GLU 541 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.89 2gumC1 GLU 541 HG2 -0.01 0.13 0.08 -0.04 2.34 2.50 2gumC1 GLU 541 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 2gumC1 ALA 542 H -0.04 0.61 0.03 -0.55 8.40 8.45 2gumC1 ALA 542 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 2gumC1 ALA 542 HB3 -0.19 0.01 0.08 -0.04 1.41 1.26 2gumC1 ARG 543 H 0.17 0.65 -0.20 -0.55 8.46 8.53 2gumC1 ARG 543 HA 0.14 -0.05 0.14 -0.75 4.34 3.82 2gumC1 ARG 543 HB2 0.11 -0.08 -0.08 -0.04 1.90 1.82 2gumC1 ARG 543 HB3 0.39 0.07 0.02 -0.04 1.80 2.23 2gumC1 ARG 543 HG2 0.13 0.22 -0.00 -0.04 1.67 1.98 2gumC1 ARG 543 HG3 0.03 0.01 -0.30 -0.04 1.67 1.37 2gumC1 ARG 543 HD2 -0.18 -0.07 -0.17 -0.04 3.22 2.76 2gumC1 ARG 543 HD3 -0.33 -0.04 -0.10 -0.04 3.22 2.71 2gumC1 LYS 544 H 0.04 0.32 -0.49 -0.55 8.42 7.74 2gumC1 LYS 544 HA 0.01 -0.00 0.46 -0.75 4.32 4.04 2gumC1 LYS 544 HB2 0.01 0.22 0.17 -0.04 1.87 2.23 2gumC1 LYS 544 HB3 0.01 -0.07 0.03 -0.04 1.79 1.71 2gumC1 LYS 544 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 2gumC1 LYS 544 HG3 0.01 0.14 0.08 -0.04 1.46 1.66 2gumC1 LYS 544 HD2 0.01 0.01 0.08 -0.04 1.69 1.74 2gumC1 LYS 544 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 2gumC1 LYS 544 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.94 2gumC1 LYS 544 HE3 0.00 0.09 0.03 -0.04 2.99 3.06 2gumC1 LEU 545 H 0.01 0.32 -0.16 -0.55 8.37 8.00 2gumC1 LEU 545 HA 0.01 0.03 0.50 -0.75 4.35 4.13 2gumC1 LEU 545 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 2gumC1 LEU 545 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.55 2gumC1 LEU 545 HG -0.01 0.13 0.04 -0.04 1.64 1.75 2gumC1 LEU 545 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2gumC1 LEU 545 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83 2gumC1 ASN 546 H 0.03 0.57 -0.11 -0.55 8.53 8.47 2gumC1 ASN 546 HA 0.03 0.21 0.87 -0.75 4.76 5.11 2gumC1 ASN 546 HB2 0.01 0.06 -0.14 -0.04 2.88 2.77 2gumC1 ASN 546 HB3 0.02 -0.05 0.14 -0.04 2.79 2.87 2gumC1 ASN 546 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 2gumC1 ASN 546 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 2gumC1 PRO 547 HA 0.07 0.03 0.42 -0.51 4.44 4.45 2gumC1 PRO 547 HB2 0.03 -0.04 -0.34 -0.04 2.28 1.89 2gumC1 PRO 547 HB3 0.02 0.08 -0.02 -0.04 2.02 2.07 2gumC1 PRO 547 HG2 0.03 -0.05 0.14 -0.04 2.03 2.10 2gumC1 PRO 547 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 2gumC1 PRO 547 HD2 0.03 0.13 0.01 -0.04 3.68 3.80 2gumC1 PRO 547 HD3 0.03 0.40 -0.17 -0.04 3.65 3.86 2gumC1 ASN 548 H 0.03 0.18 -0.10 -0.55 8.53 8.10 2gumC1 ASN 548 HA 0.03 0.08 0.33 -0.75 4.76 4.44 2gumC1 ASN 548 HB2 0.03 -0.07 0.11 -0.04 2.88 2.90 2gumC1 ASN 548 HB3 0.01 0.08 0.01 -0.04 2.79 2.85 2gumC1 ASN 548 HD21 0.02 0.03 0.07 -0.04 7.03 7.11 2gumC1 ASN 548 HD22 0.02 -0.01 0.03 -0.04 7.74 7.75 2gumC1 ALA 549 H 0.04 0.10 -0.26 -0.55 8.40 7.74 2gumC1 ALA 549 HA 0.04 0.08 0.41 -0.75 4.34 4.12 2gumC1 ALA 549 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 2gumC1 ILE 550 H 0.11 0.63 -0.03 -0.55 8.25 8.41 2gumC1 ILE 550 HA 0.34 0.02 0.36 -0.75 4.18 4.14 2gumC1 ILE 550 HB 0.20 0.12 0.01 -0.04 1.89 2.18 2gumC1 ILE 550 HG12 0.16 -0.08 -0.33 -0.04 1.49 1.20 2gumC1 ILE 550 HG13 0.22 -0.02 -0.06 -0.04 1.21 1.31 2gumC1 ILE 550 HG23 0.55 -0.00 -0.20 -0.04 0.93 1.24 2gumC1 ILE 550 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 2gumC1 ALA 551 H 0.12 0.73 -0.18 -0.55 8.40 8.52 2gumC1 ALA 551 HA 0.16 0.00 0.39 -0.75 4.34 4.13 2gumC1 ALA 551 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 2gumC1 SER 552 H 0.05 0.58 -0.16 -0.55 8.46 8.39 2gumC1 SER 552 HA -0.01 0.17 0.41 -0.75 4.49 4.31 2gumC1 SER 552 HB2 0.01 0.10 0.17 -0.04 3.95 4.18 2gumC1 SER 552 HB3 -0.04 -0.09 -0.14 -0.04 3.93 3.62 2gumC1 VAL 553 H 0.08 0.50 -0.27 -0.55 8.24 8.01 2gumC1 VAL 553 HA 0.03 0.02 0.41 -0.75 4.13 3.83 2gumC1 VAL 553 HB 0.20 0.10 0.10 -0.04 2.12 2.47 2gumC1 VAL 553 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 2gumC1 VAL 553 HG23 0.15 0.07 0.01 -0.04 0.95 1.14 2gumC1 THR 554 H 0.02 0.46 -0.13 -0.55 8.28 8.09 2gumC1 THR 554 HA -0.19 0.06 0.50 -0.75 4.39 4.01 2gumC1 THR 554 HB -0.16 -0.06 0.01 -0.04 4.32 4.07 2gumC1 THR 554 HG23 -0.46 0.02 0.00 -0.04 1.22 0.74 2gumC1 VAL 555 H 0.01 0.90 0.00 -0.55 8.24 8.61 2gumC1 VAL 555 HA -0.00 0.03 0.49 -0.75 4.13 3.89 2gumC1 VAL 555 HB 0.01 0.10 0.01 -0.04 2.12 2.19 2gumC1 VAL 555 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 2gumC1 VAL 555 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.85 2gumC1 GLY 556 H -0.02 0.38 -0.37 -0.55 8.43 7.88 2gumC1 GLY 556 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 2gumC1 GLY 556 HA3 -0.02 0.09 0.62 -0.51 4.01 4.19 2gumC1 ARG 557 H -0.02 0.31 -0.02 -0.55 8.46 8.17 2gumC1 ARG 557 HA -0.04 0.05 0.42 -0.75 4.34 4.02 2gumC1 ARG 557 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.85 2gumC1 ARG 557 HB3 -0.01 0.14 -0.20 -0.04 1.80 1.69 2gumC1 ARG 557 HG2 -0.01 0.02 -0.31 -0.04 1.67 1.32 2gumC1 ARG 557 HG3 -0.02 0.01 -0.50 -0.04 1.67 1.12 2gumC1 ARG 557 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 2gumC1 ARG 557 HD3 0.00 0.00 -0.11 -0.04 3.22 3.08 2gumC1 ARG 558 H -0.16 0.13 0.08 -0.55 8.46 7.96 2gumC1 ARG 558 HA -0.18 0.02 0.44 -0.75 4.34 3.86 2gumC1 ARG 558 HB2 -0.68 0.01 0.11 -0.04 1.90 1.30 2gumC1 ARG 558 HB3 -0.66 0.02 -0.07 -0.04 1.80 1.04 2gumC1 ARG 558 HG2 -0.40 -0.03 0.01 -0.04 1.67 1.21 2gumC1 ARG 558 HG3 -1.47 0.04 -0.06 -0.04 1.67 0.14 2gumC1 ARG 558 HD2 -0.20 -0.01 -0.04 -0.04 3.22 2.93 2gumC1 ARG 558 HD3 -0.20 -0.01 -0.06 -0.04 3.22 2.91 2gumC1 VAL 559 H -0.07 0.20 0.29 -0.55 8.24 8.10 2gumC1 VAL 559 HA -0.03 0.09 0.97 -0.75 4.13 4.41 2gumC1 VAL 559 HB 0.00 0.02 -0.00 -0.04 2.12 2.10 2gumC1 VAL 559 HG13 -0.01 0.07 -0.39 -0.04 0.97 0.60 2gumC1 VAL 559 HG23 0.01 -0.02 -0.31 -0.04 0.95 0.59 2gumC1 SER 560 H 0.01 0.95 0.38 -0.55 8.46 9.25 2gumC1 SER 560 HA 0.01 0.05 0.82 -0.75 4.49 4.62 2gumC1 SER 560 HB2 0.03 -0.09 -0.13 -0.04 3.95 3.72 2gumC1 SER 560 HB3 0.02 -0.00 -0.00 -0.04 3.93 3.91 2gumC1 ALA 561 H 0.02 0.16 0.16 -0.55 8.40 8.20 2gumC1 ALA 561 HA 0.01 0.40 0.82 -0.75 4.34 4.82 2gumC1 ALA 561 HB3 0.03 -0.03 -0.30 -0.04 1.41 1.06 2gumC1 ARG 562 H 0.00 0.60 0.31 -0.55 8.46 8.82 2gumC1 ARG 562 HA 0.01 0.07 0.60 -0.75 4.34 4.27 2gumC1 ARG 562 HB2 0.01 0.03 0.11 -0.04 1.90 2.00 2gumC1 ARG 562 HB3 0.01 0.07 -0.06 -0.04 1.80 1.79 2gumC1 ARG 562 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 2gumC1 ARG 562 HG3 0.00 0.01 -0.22 -0.04 1.67 1.42 2gumC1 ARG 562 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2gumC1 ARG 562 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2gumC1 MET 563 H -0.00 0.16 0.18 -0.55 8.47 8.26 2gumC1 MET 563 HA -0.03 0.17 0.76 -0.75 4.52 4.67 2gumC1 MET 563 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.22 2gumC1 MET 563 HB3 -0.03 0.16 0.04 -0.04 2.03 2.16 2gumC1 MET 563 HG2 -0.01 -0.05 0.04 -0.04 2.63 2.57 2gumC1 MET 563 HG3 -0.01 0.02 0.02 -0.04 2.56 2.55 2gumC1 MET 563 HE3 -0.07 0.03 -0.17 -0.04 2.10 1.85 2gumC1 LEU 564 H -0.03 0.70 0.15 -0.55 8.37 8.64 2gumC1 LEU 564 HA -0.01 0.16 0.78 -0.75 4.35 4.53 2gumC1 LEU 564 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 2gumC1 LEU 564 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 2gumC1 LEU 564 HG -0.01 0.04 -0.21 -0.04 1.64 1.42 2gumC1 LEU 564 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2gumC1 LEU 564 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 2gumC1 GLY 565 H -0.02 0.24 -0.23 -0.55 8.43 7.87 2gumC1 GLY 565 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2gumC1 GLY 565 HA3 -0.02 0.10 0.82 -0.51 4.01 4.40 2gumC1 ASP 566 H -0.02 0.17 0.14 -0.55 8.40 8.14 2gumC1 ASP 566 HA -0.04 0.25 0.88 -0.75 4.63 4.96 2gumC1 ASP 566 HB2 -0.03 -0.00 0.07 -0.04 2.71 2.71 2gumC1 ASP 566 HB3 -0.03 0.02 0.16 -0.04 2.70 2.81 2gumC1 VAL 567 H -0.04 0.14 -0.27 -0.55 8.24 7.51 2gumC1 VAL 567 HA -0.11 0.25 0.93 -0.75 4.13 4.45 2gumC1 VAL 567 HB -0.05 0.11 0.05 -0.04 2.12 2.19 2gumC1 VAL 567 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2gumC1 VAL 567 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 2gumC1 MET 568 H -0.09 0.63 0.29 -0.55 8.47 8.75 2gumC1 MET 568 HA -0.05 0.17 0.99 -0.75 4.52 4.88 2gumC1 MET 568 HB2 -0.15 -0.01 -0.10 -0.04 2.15 1.84 2gumC1 MET 568 HB3 -0.05 -0.04 -0.01 -0.04 2.03 1.89 2gumC1 MET 568 HG2 -0.01 0.08 -0.19 -0.04 2.63 2.48 2gumC1 MET 568 HG3 -0.03 -0.02 -0.22 -0.04 2.56 2.25 2gumC1 MET 568 HE3 -0.02 -0.00 -0.15 -0.04 2.10 1.88 2gumC1 ALA 569 H -0.01 0.65 0.33 -0.55 8.40 8.82 2gumC1 ALA 569 HA -0.01 0.28 0.95 -0.75 4.34 4.81 2gumC1 ALA 569 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.25 2gumC1 VAL 570 H 0.00 0.65 0.29 -0.55 8.24 8.64 2gumC1 VAL 570 HA 0.01 0.38 1.05 -0.75 4.13 4.82 2gumC1 VAL 570 HB 0.01 0.01 0.00 -0.04 2.12 2.10 2gumC1 VAL 570 HG13 0.02 -0.01 -0.38 -0.04 0.97 0.55 2gumC1 VAL 570 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 2gumC1 SER 571 H 0.01 0.54 0.34 -0.55 8.46 8.81 2gumC1 SER 571 HA 0.01 0.07 0.67 -0.75 4.49 4.49 2gumC1 SER 571 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 2gumC1 SER 571 HB3 0.02 -0.09 -0.15 -0.04 3.93 3.66 2gumC1 THR 572 H 0.02 0.09 0.13 -0.55 8.28 7.98 2gumC1 THR 572 HA 0.01 0.14 0.65 -0.75 4.39 4.43 2gumC1 THR 572 HB 0.03 -0.05 0.05 -0.04 4.32 4.31 2gumC1 THR 572 HG23 0.04 0.10 0.04 -0.04 1.22 1.36 2gumC1 CYS 573 H 0.01 0.43 0.23 -0.55 8.50 8.62 2gumC1 CYS 573 HA 0.09 0.16 0.81 -0.75 4.58 4.89 2gumC1 CYS 573 HB2 0.03 -0.02 -0.16 -0.04 2.97 2.78 2gumC1 CYS 573 HB3 0.17 0.02 -0.30 -0.04 2.97 2.82 2gumC1 VAL 574 H 0.16 0.52 0.34 -0.55 8.24 8.71 2gumC1 VAL 574 HA 0.14 0.17 0.83 -0.75 4.13 4.51 2gumC1 VAL 574 HB 0.12 -0.02 0.07 -0.04 2.12 2.25 2gumC1 VAL 574 HG13 0.25 0.01 0.12 -0.04 0.97 1.31 2gumC1 VAL 574 HG23 0.14 0.05 -0.00 -0.04 0.95 1.09 2gumC1 PRO 575 HA -0.42 0.39 0.59 -0.51 4.44 4.49 2gumC1 PRO 575 HB2 -0.06 -0.06 -0.01 -0.04 2.28 2.12 2gumC1 PRO 575 HB3 -0.24 0.03 0.08 -0.04 2.02 1.84 2gumC1 PRO 575 HG2 0.05 -0.00 0.08 -0.04 2.03 2.12 2gumC1 PRO 575 HG3 0.17 0.08 0.05 -0.04 2.03 2.28 2gumC1 PRO 575 HD2 0.07 0.04 0.22 -0.04 3.68 3.96 2gumC1 PRO 575 HD3 0.13 0.26 0.34 -0.04 3.65 4.34 2gumC1 VAL 576 H -0.21 0.44 0.23 -0.55 8.24 8.15 2gumC1 VAL 576 HA -0.03 0.15 0.74 -0.75 4.13 4.23 2gumC1 VAL 576 HB -0.16 -0.09 -0.19 -0.04 2.12 1.63 2gumC1 VAL 576 HG13 -0.16 0.04 -0.26 -0.04 0.97 0.55 2gumC1 VAL 576 HG23 -0.21 0.03 -0.27 -0.04 0.95 0.46 2gumC1 ALA 577 H -0.01 0.22 0.11 -0.55 8.40 8.17 2gumC1 ALA 577 HA -0.00 0.09 0.50 -0.75 4.34 4.17 2gumC1 ALA 577 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2gumC1 ALA 578 H 0.04 0.20 0.19 -0.55 8.40 8.29 2gumC1 ALA 578 HA -0.01 0.12 0.35 -0.75 4.34 4.05 2gumC1 ALA 578 HB3 0.10 0.01 0.07 -0.04 1.41 1.55 2gumC1 ASP 579 H -0.00 0.02 -0.31 -0.55 8.40 7.56 2gumC1 ASP 579 HA 0.01 0.17 0.53 -0.75 4.63 4.58 2gumC1 ASP 579 HB2 0.00 -0.02 -0.02 -0.04 2.71 2.63 2gumC1 ASP 579 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2gumC1 ASN 580 H -0.04 0.37 -0.43 -0.55 8.53 7.88 2gumC1 ASN 580 HA -0.01 0.16 0.64 -0.75 4.76 4.80 2gumC1 ASN 580 HB2 -0.02 0.11 0.06 -0.04 2.88 2.98 2gumC1 ASN 580 HB3 0.02 -0.07 0.19 -0.04 2.79 2.89 2gumC1 ASN 580 HD21 0.01 -0.10 -0.13 -0.04 7.03 6.77 2gumC1 ASN 580 HD22 0.00 0.09 -0.12 -0.04 7.74 7.68 2gumC1 VAL 581 H -0.09 0.27 -0.59 -0.55 8.24 7.28 2gumC1 VAL 581 HA -0.03 0.30 1.09 -0.75 4.13 4.74 2gumC1 VAL 581 HB -0.52 0.04 0.04 -0.04 2.12 1.63 2gumC1 VAL 581 HG13 -0.33 -0.02 -0.27 -0.04 0.97 0.31 2gumC1 VAL 581 HG23 -0.63 0.02 -0.29 -0.04 0.95 0.01 2gumC1 ILE 582 H 0.02 0.74 0.30 -0.55 8.25 8.76 2gumC1 ILE 582 HA 0.04 0.18 0.97 -0.75 4.18 4.62 2gumC1 ILE 582 HB -0.01 -0.06 0.03 -0.04 1.89 1.81 2gumC1 ILE 582 HG12 -0.00 0.05 -0.20 -0.04 1.49 1.29 2gumC1 ILE 582 HG13 -0.00 -0.01 -0.46 -0.04 1.21 0.70 2gumC1 ILE 582 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 2gumC1 ILE 582 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 2gumC1 VAL 583 H -0.02 0.17 0.10 -0.55 8.24 7.93 2gumC1 VAL 583 HA -0.01 0.27 0.91 -0.75 4.13 4.55 2gumC1 VAL 583 HB -0.08 -0.07 0.11 -0.04 2.12 2.04 2gumC1 VAL 583 HG13 0.23 0.08 -0.11 -0.04 0.97 1.13 2gumC1 VAL 583 HG23 -0.50 -0.00 -0.10 -0.04 0.95 0.30 2gumC1 GLN 584 H 0.00 0.41 0.07 -0.55 8.47 8.41 2gumC1 GLN 584 HA -0.02 0.01 0.34 -0.75 4.36 3.93 2gumC1 GLN 584 HB2 0.02 0.06 0.01 -0.04 2.15 2.20 2gumC1 GLN 584 HB3 0.00 -0.10 0.11 -0.04 2.02 1.99 2gumC1 GLN 584 HG2 -0.03 0.10 -0.36 -0.04 2.40 2.06 2gumC1 GLN 584 HG3 -0.06 0.01 -0.05 -0.04 2.39 2.26 2gumC1 GLN 584 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.81 2gumC1 GLN 584 HE22 -0.02 -0.06 0.02 -0.04 7.69 7.59 2gumC1 ASN 585 H 0.00 0.08 0.18 -0.55 8.53 8.25 2gumC1 ASN 585 HA 0.07 0.13 0.58 -0.75 4.76 4.78 2gumC1 ASN 585 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 2gumC1 ASN 585 HB3 0.02 0.03 0.12 -0.04 2.79 2.93 2gumC1 ASN 585 HD21 -0.07 0.02 0.03 -0.04 7.03 6.96 2gumC1 ASN 585 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 2gumC1 SER 586 H 0.09 0.02 0.02 -0.55 8.46 8.05 2gumC1 SER 586 HA 0.21 0.38 1.13 -0.75 4.49 5.46 2gumC1 SER 586 HB2 0.08 0.00 0.06 -0.04 3.95 4.05 2gumC1 SER 586 HB3 0.08 -0.00 0.13 -0.04 3.93 4.09 2gumC1 MET 587 H 0.25 0.61 0.26 -0.55 8.47 9.04 2gumC1 MET 587 HA 0.15 0.16 0.71 -0.75 4.52 4.79 2gumC1 MET 587 HB2 0.31 -0.05 -0.03 -0.04 2.15 2.33 2gumC1 MET 587 HB3 0.27 0.14 0.06 -0.04 2.03 2.45 2gumC1 MET 587 HG2 -0.19 0.02 -0.32 -0.04 2.63 2.11 2gumC1 MET 587 HG3 -0.06 -0.00 -0.42 -0.04 2.56 2.04 2gumC1 MET 587 HE3 -0.05 0.06 -0.54 -0.04 2.10 1.53 2gumC1 ARG 588 H 0.14 0.01 0.00 -0.55 8.46 8.06 2gumC1 ARG 588 HA -0.09 0.13 0.66 -0.75 4.34 4.30 2gumC1 ARG 588 HB2 0.06 -0.04 0.11 -0.04 1.90 1.98 2gumC1 ARG 588 HB3 -0.00 -0.01 -0.13 -0.04 1.80 1.62 2gumC1 ARG 588 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 2gumC1 ARG 588 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 2gumC1 ARG 588 HD2 -0.08 -0.00 -0.06 -0.04 3.22 3.04 2gumC1 ARG 588 HD3 -0.21 0.04 -0.01 -0.04 3.22 3.00 2gumC1 ILE 589 H -0.10 0.37 0.11 -0.55 8.25 8.08 2gumC1 ILE 589 HA 0.06 0.12 0.83 -0.75 4.18 4.44 2gumC1 ILE 589 HB -0.15 0.23 0.09 -0.04 1.89 2.01 2gumC1 ILE 589 HG12 -0.67 -0.00 -0.27 -0.04 1.49 0.51 2gumC1 ILE 589 HG13 -0.34 -0.03 -0.14 -0.04 1.21 0.66 2gumC1 ILE 589 HG23 -0.08 -0.04 -0.26 -0.04 0.93 0.51 2gumC1 ILE 589 HD13 -0.54 -0.02 -0.36 -0.04 0.88 -0.08 2gumC1 SER 590 H 0.03 0.20 -0.04 -0.55 8.46 8.11 2gumC1 SER 590 HA -0.01 0.05 0.34 -0.75 4.49 4.12 2gumC1 SER 590 HB2 0.01 -0.04 0.12 -0.04 3.95 3.99 2gumC1 SER 590 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 2gumC1 SER 591 H 0.00 0.07 -0.15 -0.55 8.46 7.83 2gumC1 SER 591 HA -0.01 0.10 0.44 -0.75 4.49 4.26 2gumC1 SER 591 HB2 -0.01 0.03 0.17 -0.04 3.95 4.11 2gumC1 SER 591 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 2gumC1 ARG 592 H -0.04 0.54 -0.33 -0.55 8.46 8.08 2gumC1 ARG 592 HA -0.04 -0.00 0.33 -0.75 4.34 3.87 2gumC1 ARG 592 HB2 -0.05 0.43 0.40 -0.04 1.90 2.64 2gumC1 ARG 592 HB3 -0.09 -0.07 -0.15 -0.04 1.80 1.45 2gumC1 ARG 592 HG2 -0.08 -0.06 0.05 -0.04 1.67 1.54 2gumC1 ARG 592 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 2gumC1 ARG 592 HD2 -0.06 0.01 0.03 -0.04 3.22 3.17 2gumC1 ARG 592 HD3 -0.10 -0.02 -0.03 -0.04 3.22 3.02 2gumC1 PRO 593 HA -0.07 0.02 0.50 -0.51 4.44 4.39 2gumC1 PRO 593 HB2 -0.04 0.01 0.09 -0.04 2.28 2.30 2gumC1 PRO 593 HB3 -0.04 -0.00 0.13 -0.04 2.02 2.07 2gumC1 PRO 593 HG2 -0.03 0.00 0.13 -0.04 2.03 2.10 2gumC1 PRO 593 HG3 -0.03 0.10 0.20 -0.04 2.03 2.26 2gumC1 PRO 593 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 2gumC1 PRO 593 HD3 -0.03 0.11 0.33 -0.04 3.65 4.02 2gumC1 GLY 594 H -0.09 0.11 0.17 -0.55 8.43 8.07 2gumC1 GLY 594 HA2 -0.09 -0.02 0.41 -0.51 4.01 3.81 2gumC1 GLY 594 HA3 -0.07 0.15 0.65 -0.51 4.01 4.23 2gumC1 ALA 595 H -0.11 0.54 -0.36 -0.55 8.40 7.92 2gumC1 ALA 595 HA -0.14 0.12 0.95 -0.75 4.34 4.53 2gumC1 ALA 595 HB3 -0.14 0.04 0.04 -0.04 1.41 1.31 2gumC1 CYS 596 H -0.18 0.73 0.38 -0.55 8.50 8.88 2gumC1 CYS 596 HA -0.25 0.09 0.97 -0.75 4.58 4.63 2gumC1 CYS 596 HB2 -0.41 -0.02 -0.10 -0.04 2.97 2.40 2gumC1 CYS 596 HB3 -0.40 0.19 -0.04 -0.04 2.97 2.67 2gumC1 TYR 597 H 0.07 0.55 0.19 -0.55 8.29 8.55 2gumC1 TYR 597 HA -0.01 0.11 0.69 -0.75 4.56 4.59 2gumC1 TYR 597 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.04 2gumC1 TYR 597 HB3 -0.05 0.09 0.07 -0.04 2.98 3.05 2gumC1 TYR 597 HD2 -0.02 0.05 -0.24 -0.04 7.15 6.90 2gumC1 TYR 597 HE2 -0.01 0.12 -0.11 -0.04 6.85 6.80 2gumC1 SER 598 H 0.11 0.45 0.08 -0.55 8.46 8.55 2gumC1 SER 598 HA 0.16 0.08 0.39 -0.75 4.49 4.36 2gumC1 SER 598 HB2 0.11 -0.03 -0.03 -0.04 3.95 3.96 2gumC1 SER 598 HB3 0.08 0.02 -0.21 -0.04 3.93 3.78 2gumC1 ARG 599 H -0.00 0.20 -0.17 -0.55 8.46 7.93 2gumC1 ARG 599 HA -0.72 0.14 0.64 -0.75 4.34 3.65 2gumC1 ARG 599 HB2 -0.15 -0.07 -0.01 -0.04 1.90 1.63 2gumC1 ARG 599 HB3 -0.44 0.15 0.06 -0.04 1.80 1.53 2gumC1 ARG 599 HG2 -0.20 0.02 0.01 -0.04 1.67 1.46 2gumC1 ARG 599 HG3 -0.01 -0.09 -0.66 -0.04 1.67 0.87 2gumC1 ARG 599 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.07 2gumC1 ARG 599 HD3 -0.04 0.16 0.02 -0.04 3.22 3.31 2gumC1 PRO 600 HA -0.46 0.01 0.31 -0.51 4.44 3.79 2gumC1 PRO 600 HB2 -0.31 -0.02 -0.02 -0.04 2.28 1.90 2gumC1 PRO 600 HB3 -0.39 0.08 0.02 -0.04 2.02 1.69 2gumC1 PRO 600 HG2 -0.57 0.03 -0.01 -0.04 2.03 1.44 2gumC1 PRO 600 HG3 -1.46 0.02 -0.05 -0.04 2.03 0.50 2gumC1 PRO 600 HD2 -0.98 0.14 0.12 -0.04 3.68 2.92 2gumC1 PRO 600 HD3 -2.32 0.14 0.15 -0.04 3.65 1.58 2gumC1 LEU 601 H -0.17 0.13 0.18 -0.55 8.37 7.97 2gumC1 LEU 601 HA -0.20 0.18 0.92 -0.75 4.35 4.49 2gumC1 LEU 601 HB2 -0.12 -0.09 0.15 -0.04 1.64 1.54 2gumC1 LEU 601 HB3 -0.17 0.04 0.21 -0.04 1.64 1.68 2gumC1 LEU 601 HG -0.38 0.03 0.10 -0.04 1.64 1.35 2gumC1 LEU 601 HD13 -0.30 -0.01 0.04 -0.04 0.93 0.62 2gumC1 LEU 601 HD23 -0.92 0.02 -0.01 -0.04 0.89 -0.06 2gumC1 VAL 602 H -0.05 0.76 0.41 -0.55 8.24 8.81 2gumC1 VAL 602 HA -0.00 0.26 0.93 -0.75 4.13 4.56 2gumC1 VAL 602 HB 0.06 0.01 -0.05 -0.04 2.12 2.10 2gumC1 VAL 602 HG13 0.03 -0.03 -0.43 -0.04 0.97 0.49 2gumC1 VAL 602 HG23 0.06 -0.02 -0.58 -0.04 0.95 0.37 2gumC1 SER 603 H 0.04 0.48 0.37 -0.55 8.46 8.80 2gumC1 SER 603 HA -0.04 0.38 0.85 -0.75 4.49 4.93 2gumC1 SER 603 HB2 -0.03 -0.07 -0.01 -0.04 3.95 3.81 2gumC1 SER 603 HB3 -0.07 -0.01 -0.03 -0.04 3.93 3.78 2gumC1 PHE 604 H -0.40 0.50 0.36 -0.55 8.34 8.24 2gumC1 PHE 604 HA -0.10 0.31 0.63 -0.75 4.62 4.70 2gumC1 PHE 604 HB2 -0.19 0.07 0.05 -0.04 3.15 3.04 2gumC1 PHE 604 HB3 -0.17 -0.02 -0.22 -0.04 3.06 2.61 2gumC1 PHE 604 HD2 -0.26 -0.01 -0.52 -0.04 7.28 6.45 2gumC1 PHE 604 HE2 -0.69 0.01 -0.35 -0.04 7.38 6.31 2gumC1 PHE 604 HZ -0.15 -0.01 -0.20 -0.04 7.32 6.92 2gumC1 ARG 605 H 0.09 0.46 0.24 -0.55 8.46 8.69 2gumC1 ARG 605 HA -0.16 0.14 0.84 -0.75 4.34 4.41 2gumC1 ARG 605 HB2 0.02 -0.14 -0.02 -0.04 1.90 1.72 2gumC1 ARG 605 HB3 -0.05 0.12 -0.26 -0.04 1.80 1.57 2gumC1 ARG 605 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 2gumC1 ARG 605 HG3 0.03 -0.09 -0.29 -0.04 1.67 1.28 2gumC1 ARG 605 HD2 0.00 -0.09 -0.14 -0.04 3.22 2.95 2gumC1 ARG 605 HD3 0.01 0.08 -0.20 -0.04 3.22 3.07 2gumC1 TYR 606 H 0.30 0.15 0.15 -0.55 8.29 8.34 2gumC1 TYR 606 HA 0.13 0.14 0.53 -0.75 4.56 4.61 2gumC1 TYR 606 HB2 0.05 -0.07 0.12 -0.04 3.06 3.13 2gumC1 TYR 606 HB3 0.07 0.05 0.08 -0.04 2.98 3.13 2gumC1 TYR 606 HD2 0.07 0.03 0.05 -0.04 7.15 7.25 2gumC1 TYR 606 HE2 0.08 0.01 -0.03 -0.04 6.85 6.88 2gumC1 GLU 607 H 0.15 0.07 0.01 -0.55 8.60 8.29 2gumC1 GLU 607 HA 0.07 0.26 0.94 -0.75 4.29 4.80 2gumC1 GLU 607 HB2 0.06 -0.10 0.11 -0.04 2.09 2.12 2gumC1 GLU 607 HB3 0.04 0.00 0.08 -0.04 1.99 2.08 2gumC1 GLU 607 HG2 0.10 -0.05 -0.10 -0.04 2.34 2.25 2gumC1 GLU 607 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 2gumC1 ASP 608 H 0.03 0.19 0.13 -0.55 8.40 8.20 2gumC1 ASP 608 HA 0.02 0.13 0.28 -0.75 4.63 4.30 2gumC1 ASP 608 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 2gumC1 ASP 608 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2gumC1 GLN 609 H 0.03 -0.18 -0.71 -0.55 8.47 7.07 2gumC1 GLN 609 HA 0.01 0.25 0.89 -0.75 4.36 4.76 2gumC1 GLN 609 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.01 2gumC1 GLN 609 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2gumC1 GLN 609 HG2 0.01 0.10 -0.12 -0.04 2.40 2.34 2gumC1 GLN 609 HG3 0.01 -0.13 -0.30 -0.04 2.39 1.94 2gumC1 GLN 609 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2gumC1 GLN 609 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 2gumC1 GLY 610 H 0.03 0.06 -0.10 -0.55 8.43 7.88 2gumC1 GLY 610 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 2gumC1 GLY 610 HA3 0.05 -0.11 0.40 -0.51 4.01 3.83 2gumC1 PRO 611 HA -0.02 0.07 0.44 -0.51 4.44 4.42 2gumC1 PRO 611 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 2gumC1 PRO 611 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 2gumC1 PRO 611 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2gumC1 PRO 611 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 2gumC1 PRO 611 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 2gumC1 PRO 611 HD3 0.01 0.08 0.24 -0.04 3.65 3.94 2gumC1 LEU 612 H -0.06 0.09 0.15 -0.55 8.37 8.01 2gumC1 LEU 612 HA -0.16 0.26 0.67 -0.75 4.35 4.36 2gumC1 LEU 612 HB2 -0.06 -0.00 0.04 -0.04 1.64 1.57 2gumC1 LEU 612 HB3 -0.08 -0.05 0.10 -0.04 1.64 1.57 2gumC1 LEU 612 HG -0.11 -0.02 -0.13 -0.04 1.64 1.33 2gumC1 LEU 612 HD13 -0.08 0.05 -0.26 -0.04 0.93 0.59 2gumC1 LEU 612 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 2gumC1 VAL 613 H -0.53 1.25 0.49 -0.55 8.24 8.90 2gumC1 VAL 613 HA -0.22 0.11 0.97 -0.75 4.13 4.24 2gumC1 VAL 613 HB -1.46 -0.00 0.01 -0.04 2.12 0.63 2gumC1 VAL 613 HG13 -0.13 0.06 -0.02 -0.04 0.97 0.84 2gumC1 VAL 613 HG23 -0.14 0.01 -0.08 -0.04 0.95 0.71 2gumC1 GLU 614 H -0.12 0.10 0.22 -0.55 8.60 8.25 2gumC1 GLU 614 HA -0.07 0.25 0.87 -0.75 4.29 4.59 2gumC1 GLU 614 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.12 2gumC1 GLU 614 HB3 -0.04 0.02 0.12 -0.04 1.99 2.06 2gumC1 GLU 614 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 2gumC1 GLU 614 HG3 -0.07 -0.02 -0.00 -0.04 2.34 2.20 2gumC1 GLY 615 H -0.00 0.48 0.36 -0.55 8.43 8.73 2gumC1 GLY 615 HA2 0.03 -0.02 0.18 -0.51 4.01 3.69 2gumC1 GLY 615 HA3 0.13 0.18 0.38 -0.51 4.01 4.19 2gumC1 GLN 616 H 0.01 0.58 0.15 -0.55 8.47 8.67 2gumC1 GLN 616 HA -0.08 0.09 0.88 -0.75 4.36 4.50 2gumC1 GLN 616 HB2 -0.13 0.30 0.09 -0.04 2.15 2.36 2gumC1 GLN 616 HB3 -0.16 -0.06 -0.05 -0.04 2.02 1.71 2gumC1 GLN 616 HG2 -0.02 -0.02 -0.11 -0.04 2.40 2.22 2gumC1 GLN 616 HG3 -0.02 -0.02 -0.14 -0.04 2.39 2.16 2gumC1 GLN 616 HE21 0.06 0.03 0.05 -0.04 6.97 7.07 2gumC1 GLN 616 HE22 -0.13 0.27 -0.06 -0.04 7.69 7.72 2gumC1 LEU 617 H -0.11 0.66 0.11 -0.55 8.37 8.48 2gumC1 LEU 617 HA 0.04 0.08 0.61 -0.75 4.35 4.33 2gumC1 LEU 617 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.52 2gumC1 LEU 617 HB3 -0.17 -0.03 0.10 -0.04 1.64 1.50 2gumC1 LEU 617 HG 0.10 0.20 -0.14 -0.04 1.64 1.77 2gumC1 LEU 617 HD13 0.36 -0.00 -0.05 -0.04 0.93 1.19 2gumC1 LEU 617 HD23 0.14 0.02 -0.06 -0.04 0.89 0.94 2gumC1 GLY 618 H 0.06 1.00 0.38 -0.55 8.43 9.33 2gumC1 GLY 618 HA2 0.02 0.13 0.75 -0.51 4.01 4.40 2gumC1 GLY 618 HA3 0.04 -0.04 0.34 -0.51 4.01 3.84 2gumC1 GLU 619 H 0.06 0.10 0.15 -0.55 8.60 8.36 2gumC1 GLU 619 HA 0.11 0.13 0.61 -0.75 4.29 4.39 2gumC1 GLU 619 HB2 0.05 0.01 0.05 -0.04 2.09 2.17 2gumC1 GLU 619 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 2gumC1 GLU 619 HG2 0.10 0.05 0.01 -0.04 2.34 2.47 2gumC1 GLU 619 HG3 0.06 -0.01 0.09 -0.04 2.34 2.44 2gumC1 ASN 620 H 0.07 0.12 0.16 -0.55 8.53 8.34 2gumC1 ASN 620 HA 0.01 0.02 0.32 -0.75 4.76 4.35 2gumC1 ASN 620 HB2 0.03 -0.05 -0.05 -0.04 2.88 2.77 2gumC1 ASN 620 HB3 0.01 0.10 -0.03 -0.04 2.79 2.83 2gumC1 ASN 620 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 2gumC1 ASN 620 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 2gumC1 ASN 621 H 0.03 0.12 -0.28 -0.55 8.53 7.86 2gumC1 ASN 621 HA 0.02 0.06 0.17 -0.75 4.76 4.26 2gumC1 ASN 621 HB2 -0.21 0.25 -0.09 -0.04 2.88 2.79 2gumC1 ASN 621 HB3 -0.80 -0.08 0.18 -0.04 2.79 2.05 2gumC1 ASN 621 HD21 -0.30 0.32 -0.02 -0.04 7.03 7.00 2gumC1 ASN 621 HD22 -0.26 0.06 -0.12 -0.04 7.74 7.37 2gumC1 GLU 622 H 0.08 0.27 -0.47 -0.55 8.60 7.93 2gumC1 GLU 622 HA 0.12 0.20 0.83 -0.75 4.29 4.68 2gumC1 GLU 622 HB2 0.06 0.06 -0.04 -0.04 2.09 2.13 2gumC1 GLU 622 HB3 0.06 -0.10 0.02 -0.04 1.99 1.93 2gumC1 GLU 622 HG2 0.04 -0.13 -0.35 -0.04 2.34 1.86 2gumC1 GLU 622 HG3 0.05 0.12 -0.09 -0.04 2.34 2.38 2gumC1 LEU 623 H 0.02 0.96 0.30 -0.55 8.37 9.10 2gumC1 LEU 623 HA -0.02 0.16 0.82 -0.75 4.35 4.55 2gumC1 LEU 623 HB2 -0.38 -0.02 -0.03 -0.04 1.64 1.17 2gumC1 LEU 623 HB3 -0.43 0.02 -0.21 -0.04 1.64 0.99 2gumC1 LEU 623 HG -0.03 -0.01 -0.26 -0.04 1.64 1.29 2gumC1 LEU 623 HD13 -0.86 -0.00 -0.29 -0.04 0.93 -0.26 2gumC1 LEU 623 HD23 -0.13 0.01 -0.31 -0.04 0.89 0.41 2gumC1 ARG 624 H 0.01 0.64 0.20 -0.55 8.46 8.75 2gumC1 ARG 624 HA 0.04 0.04 0.63 -0.75 4.34 4.30 2gumC1 ARG 624 HB2 0.02 0.08 0.09 -0.04 1.90 2.04 2gumC1 ARG 624 HB3 0.03 -0.08 0.09 -0.04 1.80 1.80 2gumC1 ARG 624 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.62 2gumC1 ARG 624 HG3 0.03 0.02 -0.10 -0.04 1.67 1.58 2gumC1 ARG 624 HD2 0.03 -0.05 -0.00 -0.04 3.22 3.15 2gumC1 ARG 624 HD3 0.02 0.07 -0.11 -0.04 3.22 3.16 2gumC1 LEU 625 H 0.07 0.15 0.18 -0.55 8.37 8.23 2gumC1 LEU 625 HA 0.13 0.22 0.54 -0.75 4.35 4.50 2gumC1 LEU 625 HB2 0.09 -0.03 0.08 -0.04 1.64 1.73 2gumC1 LEU 625 HB3 0.10 0.01 0.11 -0.04 1.64 1.83 2gumC1 LEU 625 HG 0.13 0.01 0.02 -0.04 1.64 1.76 2gumC1 LEU 625 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 2gumC1 LEU 625 HD23 0.31 0.01 -0.10 -0.04 0.89 1.08 2gumC1 THR 626 H 0.05 0.05 -0.19 -0.55 8.28 7.65 2gumC1 THR 626 HA 0.04 0.24 0.94 -0.75 4.39 4.86 2gumC1 THR 626 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 2gumC1 THR 626 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.05 2gumC1 ARG 627 H 0.04 0.24 -0.01 -0.55 8.46 8.18 2gumC1 ARG 627 HA 0.02 0.13 0.53 -0.75 4.34 4.26 2gumC1 ARG 627 HB2 0.06 -0.00 0.14 -0.04 1.90 2.05 2gumC1 ARG 627 HB3 -0.03 0.05 0.07 -0.04 1.80 1.85 2gumC1 ARG 627 HG2 -0.11 0.06 -0.37 -0.04 1.67 1.21 2gumC1 ARG 627 HG3 -0.02 0.01 -0.18 -0.04 1.67 1.44 2gumC1 ARG 627 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2gumC1 ARG 627 HD3 -0.25 0.00 0.00 -0.04 3.22 2.93 2gumC1 ASP 628 H 0.06 0.32 -0.29 -0.55 8.40 7.95 2gumC1 ASP 628 HA 0.08 0.25 0.84 -0.75 4.63 5.05 2gumC1 ASP 628 HB2 0.03 0.02 0.02 -0.04 2.71 2.74 2gumC1 ASP 628 HB3 0.04 -0.02 -0.12 -0.04 2.70 2.56 2gumC1 ALA 629 H 0.08 0.07 0.02 -0.55 8.40 8.02 2gumC1 ALA 629 HA 0.05 0.08 0.48 -0.75 4.34 4.18 2gumC1 ALA 629 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2gumC1 ILE 630 H 0.02 0.26 0.37 -0.55 8.25 8.36 2gumC1 ILE 630 HA -0.01 0.07 1.02 -0.75 4.18 4.50 2gumC1 ILE 630 HB -0.06 -0.01 0.01 -0.04 1.89 1.79 2gumC1 ILE 630 HG12 -0.34 -0.01 -0.34 -0.04 1.49 0.77 2gumC1 ILE 630 HG13 0.01 -0.05 -0.90 -0.04 1.21 0.23 2gumC1 ILE 630 HG23 -0.18 0.03 -0.10 -0.04 0.93 0.64 2gumC1 ILE 630 HD13 -0.11 0.00 -0.09 -0.04 0.88 0.64 2gumC1 GLU 631 H -0.06 0.84 0.37 -0.55 8.60 9.20 2gumC1 GLU 631 HA -0.00 0.08 0.58 -0.75 4.29 4.19 2gumC1 GLU 631 HB2 0.05 0.05 0.06 -0.04 2.09 2.21 2gumC1 GLU 631 HB3 0.05 0.05 -0.12 -0.04 1.99 1.92 2gumC1 GLU 631 HG2 0.09 -0.11 -0.43 -0.04 2.34 1.85 2gumC1 GLU 631 HG3 0.09 -0.01 -0.42 -0.04 2.34 1.96 2gumC1 PRO 632 HA -0.06 0.16 0.70 -0.51 4.44 4.73 2gumC1 PRO 632 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 2gumC1 PRO 632 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 2gumC1 PRO 632 HG2 0.00 0.02 0.09 -0.04 2.03 2.09 2gumC1 PRO 632 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2gumC1 PRO 632 HD2 0.02 0.09 0.20 -0.04 3.68 3.96 2gumC1 PRO 632 HD3 0.00 0.12 0.22 -0.04 3.65 3.95 2gumC1 CYS 633 H -0.14 0.58 0.34 -0.55 8.50 8.73 2gumC1 CYS 633 HA -0.36 -0.02 0.30 -0.75 4.58 3.74 2gumC1 CYS 633 HB2 -0.17 -0.03 0.07 -0.04 2.97 2.80 2gumC1 CYS 633 HB3 -0.36 -0.02 -0.05 -0.04 2.97 2.50 2gumC1 THR 634 H 0.25 0.08 0.17 -0.55 8.28 8.24 2gumC1 THR 634 HA 0.06 0.20 0.93 -0.75 4.39 4.82 2gumC1 THR 634 HB 0.18 -0.03 -0.01 -0.04 4.32 4.42 2gumC1 THR 634 HG23 0.07 -0.00 0.12 -0.04 1.22 1.37 2gumC1 VAL 635 H 0.08 0.16 0.15 -0.55 8.24 8.07 2gumC1 VAL 635 HA 0.10 0.11 0.74 -0.75 4.13 4.33 2gumC1 VAL 635 HB 0.05 0.03 0.07 -0.04 2.12 2.23 2gumC1 VAL 635 HG13 0.04 0.01 -0.00 -0.04 0.97 0.99 2gumC1 VAL 635 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 2gumC1 GLY 636 H 0.08 0.13 0.18 -0.55 8.43 8.28 2gumC1 GLY 636 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 2gumC1 GLY 636 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 2gumC1 HIS 637 H 0.17 0.04 -0.23 -0.55 8.41 7.84 2gumC1 HIS 637 HA -0.09 0.11 0.27 -0.75 4.63 4.17 2gumC1 HIS 637 HB2 -0.06 0.18 0.01 -0.04 3.26 3.35 2gumC1 HIS 637 HB3 -0.15 -0.28 0.18 -0.04 3.20 2.91 2gumC1 HIS 637 HD2 -0.25 0.05 -0.08 -0.04 6.97 6.64 2gumC1 HIS 637 HE1 -0.26 0.05 -0.22 -0.04 7.75 7.27 2gumC1 ARG 638 H -0.35 0.24 0.21 -0.55 8.46 8.01 2gumC1 ARG 638 HA -0.43 0.23 1.00 -0.75 4.34 4.39 2gumC1 ARG 638 HB2 -0.08 -0.00 0.17 -0.04 1.90 1.95 2gumC1 ARG 638 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 2gumC1 ARG 638 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 2gumC1 ARG 638 HG3 -0.04 0.20 -0.29 -0.04 1.67 1.50 2gumC1 ARG 638 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2gumC1 ARG 638 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.23 2gumC1 ARG 639 H -0.67 0.61 0.32 -0.55 8.46 8.17 2gumC1 ARG 639 HA -0.34 0.15 0.86 -0.75 4.34 4.25 2gumC1 ARG 639 HB2 -0.36 -0.06 -0.03 -0.04 1.90 1.41 2gumC1 ARG 639 HB3 -1.24 0.04 -0.06 -0.04 1.80 0.50 2gumC1 ARG 639 HG2 -0.78 -0.16 -0.57 -0.04 1.67 0.13 2gumC1 ARG 639 HG3 0.03 0.08 -0.13 -0.04 1.67 1.61 2gumC1 ARG 639 HD2 -0.08 0.02 0.03 -0.04 3.22 3.15 2gumC1 ARG 639 HD3 -0.29 -0.02 0.22 -0.04 3.22 3.09 2gumC1 TYR 640 H -0.31 0.27 0.16 -0.55 8.29 7.86 2gumC1 TYR 640 HA -0.12 0.20 0.92 -0.75 4.56 4.81 2gumC1 TYR 640 HB2 -0.31 -0.00 0.12 -0.04 3.06 2.83 2gumC1 TYR 640 HB3 -0.40 -0.01 -0.09 -0.04 2.98 2.45 2gumC1 TYR 640 HD2 -0.14 -0.02 -0.15 -0.04 7.15 6.80 2gumC1 TYR 640 HE2 -0.12 0.01 -0.11 -0.04 6.85 6.58 2gumC1 PHE 641 H 0.20 0.60 0.24 -0.55 8.34 8.82 2gumC1 PHE 641 HA 0.20 0.16 1.09 -0.75 4.62 5.32 2gumC1 PHE 641 HB2 0.11 -0.01 0.10 -0.04 3.15 3.31 2gumC1 PHE 641 HB3 0.12 0.11 0.01 -0.04 3.06 3.26 2gumC1 PHE 641 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.20 2gumC1 PHE 641 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.12 2gumC1 PHE 641 HZ -0.06 0.16 -0.02 -0.04 7.32 7.35 2gumC1 THR 642 H 0.37 0.11 0.17 -0.55 8.28 8.38 2gumC1 THR 642 HA 0.01 0.21 0.48 -0.75 4.39 4.33 2gumC1 THR 642 HB 0.14 -0.13 0.19 -0.04 4.32 4.48 2gumC1 THR 642 HG23 -0.08 0.01 -0.10 -0.04 1.22 1.01 2gumC1 PHE 643 H 0.08 0.78 0.11 -0.55 8.34 8.77 2gumC1 PHE 643 HA 0.16 0.07 0.59 -0.75 4.62 4.68 2gumC1 PHE 643 HB2 0.24 0.15 -0.30 -0.04 3.15 3.19 2gumC1 PHE 643 HB3 0.19 -0.09 -0.17 -0.04 3.06 2.95 2gumC1 PHE 643 HD2 0.25 0.01 -0.10 -0.04 7.28 7.40 2gumC1 PHE 643 HE2 0.09 0.01 -0.13 -0.04 7.38 7.31 2gumC1 PHE 643 HZ -0.01 0.11 -0.16 -0.04 7.32 7.22 2gumC1 GLY 644 H -0.59 0.17 0.00 -0.55 8.43 7.47 2gumC1 GLY 644 HA2 -0.52 0.03 0.29 -0.51 4.01 3.30 2gumC1 GLY 644 HA3 -0.21 0.03 0.43 -0.51 4.01 3.75 2gumC1 GLY 645 H -0.05 0.14 0.23 -0.55 8.43 8.20 2gumC1 GLY 645 HA2 -0.10 0.14 0.73 -0.51 4.01 4.27 2gumC1 GLY 645 HA3 -0.05 -0.00 0.37 -0.51 4.01 3.82 2gumC1 GLY 646 H -0.03 0.47 -0.14 -0.55 8.43 8.18 2gumC1 GLY 646 HA2 -0.24 0.09 0.69 -0.51 4.01 4.05 2gumC1 GLY 646 HA3 0.01 0.12 0.48 -0.51 4.01 4.11 2gumC1 TYR 647 H 0.24 0.43 0.26 -0.55 8.29 8.66 2gumC1 TYR 647 HA 0.24 0.26 0.97 -0.75 4.56 5.27 2gumC1 TYR 647 HB2 0.21 -0.03 -0.15 -0.04 3.06 3.04 2gumC1 TYR 647 HB3 0.22 -0.02 -0.14 -0.04 2.98 2.99 2gumC1 TYR 647 HD2 0.11 -0.03 -0.45 -0.04 7.15 6.74 2gumC1 TYR 647 HE2 0.02 0.01 -0.08 -0.04 6.85 6.75 2gumC1 VAL 648 H 0.37 0.59 0.28 -0.55 8.24 8.93 2gumC1 VAL 648 HA 0.03 0.12 0.93 -0.75 4.13 4.46 2gumC1 VAL 648 HB -0.03 -0.01 -0.04 -0.04 2.12 2.00 2gumC1 VAL 648 HG13 0.31 0.06 0.04 -0.04 0.97 1.34 2gumC1 VAL 648 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.71 2gumC1 TYR 649 H -0.30 0.77 0.37 -0.55 8.29 8.58 2gumC1 TYR 649 HA -0.37 0.26 0.99 -0.75 4.56 4.68 2gumC1 TYR 649 HB2 -0.56 -0.05 0.01 -0.04 3.06 2.42 2gumC1 TYR 649 HB3 -0.98 -0.01 0.18 -0.04 2.98 2.13 2gumC1 TYR 649 HD2 -1.06 -0.04 -0.10 -0.04 7.15 5.91 2gumC1 TYR 649 HE2 -0.38 -0.04 -0.10 -0.04 6.85 6.29 2gumC1 PHE 650 H -0.56 0.71 0.39 -0.55 8.34 8.33 2gumC1 PHE 650 HA -0.40 0.28 0.96 -0.75 4.62 4.71 2gumC1 PHE 650 HB2 -0.08 0.01 -0.01 -0.04 3.15 3.02 2gumC1 PHE 650 HB3 -0.08 -0.10 -0.24 -0.04 3.06 2.60 2gumC1 PHE 650 HD2 0.03 -0.05 -0.51 -0.04 7.28 6.71 2gumC1 PHE 650 HE2 0.04 0.03 -0.28 -0.04 7.38 7.13 2gumC1 PHE 650 HZ 0.10 0.22 -0.10 -0.04 7.32 7.50 2gumC1 GLU 651 H -0.25 0.77 0.23 -0.55 8.60 8.81 2gumC1 GLU 651 HA -0.29 0.36 0.93 -0.75 4.29 4.53 2gumC1 GLU 651 HB2 -0.23 -0.01 -0.07 -0.04 2.09 1.74 2gumC1 GLU 651 HB3 -0.12 0.05 0.04 -0.04 1.99 1.92 2gumC1 GLU 651 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 2gumC1 GLU 651 HG3 -0.00 -0.01 -0.15 -0.04 2.34 2.14 2gumC1 GLU 652 H 0.03 0.53 0.19 -0.55 8.60 8.81 2gumC1 GLU 652 HA 0.21 -0.04 0.36 -0.75 4.29 4.07 2gumC1 GLU 652 HB2 0.08 0.14 -0.11 -0.04 2.09 2.15 2gumC1 GLU 652 HB3 0.12 0.00 0.17 -0.04 1.99 2.24 2gumC1 GLU 652 HG2 0.05 0.02 -0.05 -0.04 2.34 2.31 2gumC1 GLU 652 HG3 0.06 0.02 0.00 -0.04 2.34 2.38 2gumC1 TYR 653 H 0.22 0.07 -0.33 -0.55 8.29 7.70 2gumC1 TYR 653 HA 0.21 0.04 0.09 -0.75 4.56 4.14 2gumC1 TYR 653 HB2 -0.00 0.11 -0.21 -0.04 3.06 2.91 2gumC1 TYR 653 HB3 0.01 -0.16 -0.02 -0.04 2.98 2.77 2gumC1 TYR 653 HD2 -0.13 0.04 -0.17 -0.04 7.15 6.84 2gumC1 TYR 653 HE2 -0.18 0.18 -0.08 -0.04 6.85 6.73 2gumC1 ALA 654 H 0.19 0.27 -0.43 -0.55 8.40 7.87 2gumC1 ALA 654 HA 0.19 0.24 0.99 -0.75 4.34 5.01 2gumC1 ALA 654 HB3 0.05 0.03 0.01 -0.04 1.41 1.46 2gumC1 TYR 655 H -0.05 0.69 0.35 -0.55 8.29 8.72 2gumC1 TYR 655 HA -1.92 -0.01 0.44 -0.75 4.56 2.31 2gumC1 TYR 655 HB2 -0.41 0.16 0.16 -0.04 3.06 2.93 2gumC1 TYR 655 HB3 -0.24 -0.09 0.18 -0.04 2.98 2.79 2gumC1 TYR 655 HD2 -0.17 0.05 -0.32 -0.04 7.15 6.67 2gumC1 TYR 655 HE2 -0.09 0.01 -0.17 -0.04 6.85 6.56 2gumC1 SER 656 H -1.11 0.34 0.40 -0.55 8.46 7.55 2gumC1 SER 656 HA -0.09 0.18 1.05 -0.75 4.49 4.87 2gumC1 SER 656 HB2 -0.15 -0.03 -0.01 -0.04 3.95 3.72 2gumC1 SER 656 HB3 -0.31 0.21 0.14 -0.04 3.93 3.93 2gumC1 HIS 657 H -0.81 0.32 0.38 -0.55 8.41 7.76 2gumC1 HIS 657 HA -0.07 0.04 0.43 -0.75 4.63 4.28 2gumC1 HIS 657 HB2 0.01 0.01 0.19 -0.04 3.26 3.44 2gumC1 HIS 657 HB3 -0.01 0.27 0.10 -0.04 3.20 3.51 2gumC1 HIS 657 HD2 0.02 0.44 -0.38 -0.04 6.97 7.01 2gumC1 HIS 657 HE1 -0.27 -0.00 -0.09 -0.04 7.75 7.35 2gumC1 GLN 658 H 0.19 0.14 0.23 -0.55 8.47 8.49 2gumC1 GLN 658 HA 0.07 0.21 1.07 -0.75 4.36 4.97 2gumC1 GLN 658 HB2 0.20 -0.04 0.09 -0.04 2.15 2.36 2gumC1 GLN 658 HB3 0.23 0.08 0.19 -0.04 2.02 2.48 2gumC1 GLN 658 HG2 0.17 0.03 0.00 -0.04 2.40 2.56 2gumC1 GLN 658 HG3 0.28 -0.08 -0.00 -0.04 2.39 2.56 2gumC1 GLN 658 HE21 0.34 0.03 -0.02 -0.04 6.97 7.28 2gumC1 GLN 658 HE22 0.28 -0.00 -0.02 -0.04 7.69 7.90 2gumC1 LEU 659 H 0.21 0.55 0.39 -0.55 8.37 8.98 2gumC1 LEU 659 HA 0.17 0.11 0.66 -0.75 4.35 4.53 2gumC1 LEU 659 HB2 0.17 -0.02 0.10 -0.04 1.64 1.85 2gumC1 LEU 659 HB3 0.28 0.10 -0.15 -0.04 1.64 1.83 2gumC1 LEU 659 HG 0.32 -0.10 -0.16 -0.04 1.64 1.67 2gumC1 LEU 659 HD13 0.22 0.02 -0.15 -0.04 0.93 0.98 2gumC1 LEU 659 HD23 0.16 -0.01 -0.26 -0.04 0.89 0.74 2gumC1 SER 660 H 0.11 0.14 0.16 -0.55 8.46 8.33 2gumC1 SER 660 HA 0.08 0.17 0.66 -0.75 4.49 4.65 2gumC1 SER 660 HB2 0.06 0.09 0.11 -0.04 3.95 4.17 2gumC1 SER 660 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 2gumC1 ARG 661 H 0.05 0.28 0.23 -0.55 8.46 8.47 2gumC1 ARG 661 HA 0.24 0.09 0.41 -0.75 4.34 4.32 2gumC1 ARG 661 HB2 -0.01 0.14 0.25 -0.04 1.90 2.25 2gumC1 ARG 661 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 2gumC1 ARG 661 HG2 0.08 0.02 0.03 -0.04 1.67 1.76 2gumC1 ARG 661 HG3 0.16 -0.03 0.06 -0.04 1.67 1.82 2gumC1 ARG 661 HD2 -0.11 0.10 0.04 -0.04 3.22 3.21 2gumC1 ARG 661 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 2gumC1 ALA 662 H 0.06 -0.04 -0.36 -0.55 8.40 7.51 2gumC1 ALA 662 HA 0.03 0.16 0.34 -0.75 4.34 4.12 2gumC1 ALA 662 HB3 0.03 -0.00 0.04 -0.04 1.41 1.43 2gumC1 ASP 663 H 0.07 0.37 -0.50 -0.55 8.40 7.80 2gumC1 ASP 663 HA 0.01 0.10 0.52 -0.75 4.63 4.50 2gumC1 ASP 663 HB2 0.08 0.10 0.00 -0.04 2.71 2.85 2gumC1 ASP 663 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 2gumC1 ILE 664 H 0.02 0.39 -0.31 -0.55 8.25 7.80 2gumC1 ILE 664 HA -0.10 0.13 0.89 -0.75 4.18 4.34 2gumC1 ILE 664 HB -0.02 0.08 0.01 -0.04 1.89 1.92 2gumC1 ILE 664 HG12 -0.51 -0.02 -0.08 -0.04 1.49 0.84 2gumC1 ILE 664 HG13 -0.33 0.03 -0.15 -0.04 1.21 0.72 2gumC1 ILE 664 HG23 -0.18 0.05 -0.08 -0.04 0.93 0.69 2gumC1 ILE 664 HD13 0.01 -0.08 -0.19 -0.04 0.88 0.58 2gumC1 THR 665 H -0.09 0.09 0.11 -0.55 8.28 7.85 2gumC1 THR 665 HA -0.03 0.08 0.52 -0.75 4.39 4.20 2gumC1 THR 665 HB -0.04 0.01 0.07 -0.04 4.32 4.32 2gumC1 THR 665 HG23 -0.07 -0.01 0.08 -0.04 1.22 1.18 2gumC1 THR 666 H -0.02 0.14 0.17 -0.55 8.28 8.02 2gumC1 THR 666 HA -0.04 0.19 0.97 -0.75 4.39 4.76 2gumC1 THR 666 HB -0.01 -0.04 0.11 -0.04 4.32 4.33 2gumC1 THR 666 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 2gumC1 VAL 667 H -0.06 0.23 0.19 -0.55 8.24 8.06 2gumC1 VAL 667 HA -0.05 0.15 0.81 -0.75 4.13 4.29 2gumC1 VAL 667 HB -0.06 0.04 0.03 -0.04 2.12 2.09 2gumC1 VAL 667 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 2gumC1 VAL 667 HG23 -0.07 0.00 -0.04 -0.04 0.95 0.81 2gumC1 SER 668 H -0.08 0.19 0.14 -0.55 8.46 8.17 2gumC1 SER 668 HA -0.29 0.21 1.08 -0.75 4.49 4.74 2gumC1 SER 668 HB2 -0.08 0.03 -0.06 -0.04 3.95 3.81 2gumC1 SER 668 HB3 -0.06 0.07 0.08 -0.04 3.93 3.98 2gumC1 THR 669 H -0.64 0.16 0.17 -0.55 8.28 7.41 2gumC1 THR 669 HA -0.12 0.20 0.77 -0.75 4.39 4.49 2gumC1 THR 669 HB -0.07 0.02 0.12 -0.04 4.32 4.34 2gumC1 THR 669 HG23 -0.15 0.01 -0.04 -0.04 1.22 1.00 2gumC1 PHE 670 H -0.39 -0.06 -0.07 -0.55 8.34 7.26 2gumC1 PHE 670 HA 0.02 0.13 0.60 -0.75 4.62 4.61 2gumC1 PHE 670 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 2gumC1 PHE 670 HB3 0.03 0.11 -0.04 -0.04 3.06 3.12 2gumC1 PHE 670 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 2gumC1 PHE 670 HE2 0.02 0.04 -0.02 -0.04 7.38 7.37 2gumC1 PHE 670 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 2gumC1 ILE 671 H 0.17 0.17 0.16 -0.55 8.25 8.20 2gumC1 ILE 671 HA 0.08 0.10 0.69 -0.75 4.18 4.29 2gumC1 ILE 671 HB 0.09 -0.02 0.12 -0.04 1.89 2.03 2gumC1 ILE 671 HG12 0.05 -0.00 0.01 -0.04 1.49 1.51 2gumC1 ILE 671 HG13 0.05 0.01 0.00 -0.04 1.21 1.23 2gumC1 ILE 671 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 2gumC1 ILE 671 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 2gumC1 ASP 672 H 0.06 0.11 0.11 -0.55 8.40 8.13 2gumC1 ASP 672 HA 0.06 0.15 0.57 -0.75 4.63 4.65 2gumC1 ASP 672 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 2gumC1 ASP 672 HB3 0.04 -0.02 -0.04 -0.04 2.70 2.64 2gumC1 LEU 673 H 0.03 0.27 0.07 -0.55 8.37 8.19 2gumC1 LEU 673 HA 0.02 0.09 0.59 -0.75 4.35 4.30 2gumC1 LEU 673 HB2 0.04 0.11 -0.15 -0.04 1.64 1.60 2gumC1 LEU 673 HB3 0.02 -0.00 0.07 -0.04 1.64 1.69 2gumC1 LEU 673 HG 0.00 -0.07 -0.25 -0.04 1.64 1.28 2gumC1 LEU 673 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2gumC1 LEU 673 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 2gumC1 ASN 674 H 0.01 0.20 0.01 -0.55 8.53 8.20 2gumC1 ASN 674 HA 0.00 0.23 1.06 -0.75 4.76 5.30 2gumC1 ASN 674 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.81 2gumC1 ASN 674 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 2gumC1 ASN 674 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 2gumC1 ASN 674 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2gumC1 ILE 675 H -0.01 0.25 0.03 -0.55 8.25 7.98 2gumC1 ILE 675 HA -0.01 0.14 0.79 -0.75 4.18 4.35 2gumC1 ILE 675 HB -0.02 0.00 0.05 -0.04 1.89 1.89 2gumC1 ILE 675 HG12 -0.01 -0.02 -0.15 -0.04 1.49 1.27 2gumC1 ILE 675 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.11 2gumC1 ILE 675 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.67 2gumC1 ILE 675 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.67 2gumC1 THR 676 H -0.01 0.24 0.18 -0.55 8.28 8.14 2gumC1 THR 676 HA -0.01 0.17 0.90 -0.75 4.39 4.70 2gumC1 THR 676 HB -0.00 0.05 0.03 -0.04 4.32 4.36 2gumC1 THR 676 HG23 -0.00 0.00 -0.19 -0.04 1.22 0.98 2gumC1 MET 677 H -0.00 0.11 0.10 -0.55 8.47 8.12 2gumC1 MET 677 HA -0.01 0.08 0.50 -0.75 4.52 4.34 2gumC1 MET 677 HB2 -0.00 -0.03 -0.00 -0.04 2.15 2.07 2gumC1 MET 677 HB3 0.00 0.12 0.01 -0.04 2.03 2.12 2gumC1 MET 677 HG2 -0.01 0.02 -0.02 -0.04 2.63 2.58 2gumC1 MET 677 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 2gumC1 MET 677 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 2gumC1 LEU 678 H 0.00 0.12 0.16 -0.55 8.37 8.11 2gumC1 LEU 678 HA 0.00 0.08 0.64 -0.75 4.35 4.32 2gumC1 LEU 678 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 2gumC1 LEU 678 HB3 0.01 -0.04 0.13 -0.04 1.64 1.71 2gumC1 LEU 678 HG 0.02 0.13 -0.18 -0.04 1.64 1.57 2gumC1 LEU 678 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 2gumC1 LEU 678 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2gumC1 GLU 679 H 0.01 0.11 0.11 -0.55 8.60 8.28 2gumC1 GLU 679 HA 0.02 0.09 0.52 -0.75 4.29 4.16 2gumC1 GLU 679 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 2gumC1 GLU 679 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 2gumC1 GLU 679 HG2 0.04 0.28 -0.18 -0.04 2.34 2.43 2gumC1 GLU 679 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 2gumC1 ASP 680 H 0.02 0.06 0.14 -0.55 8.40 8.07 2gumC1 ASP 680 HA 0.06 0.06 0.41 -0.75 4.63 4.39 2gumC1 ASP 680 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 2gumC1 ASP 680 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 2gumC1 HIS 681 H 0.09 0.25 0.20 -0.55 8.41 8.40 2gumC1 HIS 681 HA -0.10 0.13 0.73 -0.75 4.63 4.63 2gumC1 HIS 681 HB2 -0.08 0.13 -0.19 -0.04 3.26 3.08 2gumC1 HIS 681 HB3 -0.10 -0.04 -0.01 -0.04 3.20 3.01 2gumC1 HIS 681 HD2 -0.13 0.04 0.04 -0.04 6.97 6.87 2gumC1 HIS 681 HE1 -0.52 -0.03 -0.06 -0.04 7.75 7.10 2gumC1 GLU 682 H -0.79 0.21 0.11 -0.55 8.60 7.58 2gumC1 GLU 682 HA -0.09 0.17 0.94 -0.75 4.29 4.55 2gumC1 GLU 682 HB2 -0.24 -0.01 0.04 -0.04 2.09 1.85 2gumC1 GLU 682 HB3 -0.09 0.05 -0.06 -0.04 1.99 1.85 2gumC1 GLU 682 HG2 -0.16 -0.05 -0.11 -0.04 2.34 1.98 2gumC1 GLU 682 HG3 -0.09 0.02 -0.05 -0.04 2.34 2.18 2gumC1 PHE 683 H 0.23 0.19 0.13 -0.55 8.34 8.34 2gumC1 PHE 683 HA 0.04 0.13 0.79 -0.75 4.62 4.82 2gumC1 PHE 683 HB2 0.04 -0.03 0.12 -0.04 3.15 3.24 2gumC1 PHE 683 HB3 0.05 0.06 -0.01 -0.04 3.06 3.12 2gumC1 PHE 683 HD2 0.09 0.01 -0.01 -0.04 7.28 7.33 2gumC1 PHE 683 HE2 0.09 0.02 -0.06 -0.04 7.38 7.39 2gumC1 PHE 683 HZ 0.04 0.01 -0.07 -0.04 7.32 7.26 2gumC1 VAL 684 H 0.05 0.15 0.12 -0.55 8.24 8.01 2gumC1 VAL 684 HA 0.04 0.17 0.80 -0.75 4.13 4.38 2gumC1 VAL 684 HB 0.01 0.04 0.10 -0.04 2.12 2.23 2gumC1 VAL 684 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.82 2gumC1 VAL 684 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 2gumC1 PRO 685 HA 0.05 0.02 0.42 -0.51 4.44 4.41 2gumC1 PRO 685 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 2gumC1 PRO 685 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2gumC1 PRO 685 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 2gumC1 PRO 685 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 2gumC1 PRO 685 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 2gumC1 PRO 685 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 2gumC1 LEU 686 H 0.04 0.19 0.12 -0.55 8.37 8.17 2gumC1 LEU 686 HA 0.02 0.09 0.69 -0.75 4.35 4.39 2gumC1 LEU 686 HB2 0.04 0.15 -0.30 -0.04 1.64 1.49 2gumC1 LEU 686 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 2gumC1 LEU 686 HG 0.01 -0.06 -0.29 -0.04 1.64 1.27 2gumC1 LEU 686 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2gumC1 LEU 686 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 2gumC1 GLU 687 H 0.01 0.28 0.11 -0.55 8.60 8.45 2gumC1 GLU 687 HA 0.02 0.17 0.85 -0.75 4.29 4.57 2gumC1 GLU 687 HB2 0.03 -0.02 -0.18 -0.04 2.09 1.88 2gumC1 GLU 687 HB3 0.04 0.07 -0.10 -0.04 1.99 1.96 2gumC1 GLU 687 HG2 0.04 0.10 -0.14 -0.04 2.34 2.30 2gumC1 GLU 687 HG3 0.03 -0.06 -0.29 -0.04 2.34 1.99 2gumC1 VAL 688 H -0.02 0.13 0.12 -0.55 8.24 7.91 2gumC1 VAL 688 HA -0.20 0.14 0.56 -0.75 4.13 3.88 2gumC1 VAL 688 HB -0.15 -0.06 0.15 -0.04 2.12 2.01 2gumC1 VAL 688 HG13 -0.64 0.01 -0.04 -0.04 0.97 0.27 2gumC1 VAL 688 HG23 -0.05 0.01 0.03 -0.04 0.95 0.91 2gumC1 TYR 689 H 0.05 0.12 0.08 -0.55 8.29 7.98 2gumC1 TYR 689 HA 0.03 0.21 0.90 -0.75 4.56 4.94 2gumC1 TYR 689 HB2 0.02 -0.02 0.06 -0.04 3.06 3.08 2gumC1 TYR 689 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 2gumC1 TYR 689 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.09 2gumC1 TYR 689 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2gumC1 THR 690 H 0.14 0.16 0.10 -0.55 8.28 8.13 2gumC1 THR 690 HA 0.10 0.17 0.54 -0.75 4.39 4.44 2gumC1 THR 690 HB 0.23 -0.00 0.15 -0.04 4.32 4.65 2gumC1 THR 690 HG23 0.08 0.06 0.00 -0.04 1.22 1.32 2gumC1 ARG 691 H 0.04 0.21 0.17 -0.55 8.46 8.33 2gumC1 ARG 691 HA -0.01 0.13 0.38 -0.75 4.34 4.09 2gumC1 ARG 691 HB2 -0.09 0.06 0.12 -0.04 1.90 1.96 2gumC1 ARG 691 HB3 -0.05 0.04 0.15 -0.04 1.80 1.90 2gumC1 ARG 691 HG2 -0.35 -0.06 0.06 -0.04 1.67 1.28 2gumC1 ARG 691 HG3 -0.47 0.03 -0.20 -0.04 1.67 0.99 2gumC1 ARG 691 HD2 -0.16 0.03 -0.01 -0.04 3.22 3.04 2gumC1 ARG 691 HD3 -0.09 0.02 0.02 -0.04 3.22 3.14 2gumC1 HIS 692 H 0.09 0.04 -0.29 -0.55 8.41 7.70 2gumC1 HIS 692 HA 0.02 0.14 0.47 -0.75 4.63 4.51 2gumC1 HIS 692 HB2 0.03 -0.01 0.01 -0.04 3.26 3.25 2gumC1 HIS 692 HB3 0.02 0.09 0.02 -0.04 3.20 3.29 2gumC1 HIS 692 HD2 0.01 0.05 -0.01 -0.04 6.97 6.98 2gumC1 HIS 692 HE1 0.02 0.03 0.02 -0.04 7.75 7.77 2gumC1 GLU 693 H 0.15 0.06 -0.23 -0.55 8.60 8.04 2gumC1 GLU 693 HA 0.08 0.11 0.39 -0.75 4.29 4.12 2gumC1 GLU 693 HB2 0.17 0.05 0.10 -0.04 2.09 2.36 2gumC1 GLU 693 HB3 0.15 0.09 0.02 -0.04 1.99 2.21 2gumC1 GLU 693 HG2 0.10 0.08 0.02 -0.04 2.34 2.51 2gumC1 GLU 693 HG3 0.13 -0.16 0.09 -0.04 2.34 2.36 2gumC1 ILE 694 H 0.05 0.37 -0.23 -0.55 8.25 7.89 2gumC1 ILE 694 HA -0.05 0.06 0.36 -0.75 4.18 3.80 2gumC1 ILE 694 HB -0.01 0.06 0.11 -0.04 1.89 2.01 2gumC1 ILE 694 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.38 2gumC1 ILE 694 HG13 0.05 0.06 -0.10 -0.04 1.21 1.18 2gumC1 ILE 694 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.74 2gumC1 ILE 694 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2gumC1 LYS 695 H -0.00 0.50 -0.17 -0.55 8.42 8.19 2gumC1 LYS 695 HA -0.01 -0.00 0.37 -0.75 4.32 3.92 2gumC1 LYS 695 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 2gumC1 LYS 695 HB3 0.01 0.07 0.19 -0.04 1.79 2.03 2gumC1 LYS 695 HG2 0.02 0.05 -0.27 -0.04 1.46 1.22 2gumC1 LYS 695 HG3 0.00 -0.06 0.03 -0.04 1.46 1.40 2gumC1 LYS 695 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2gumC1 LYS 695 HD3 0.04 0.02 -0.02 -0.04 1.68 1.69 2gumC1 LYS 695 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 2gumC1 LYS 695 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2gumC1 ASP 696 H 0.03 0.51 -0.26 -0.55 8.40 8.13 2gumC1 ASP 696 HA 0.02 0.04 0.44 -0.75 4.63 4.37 2gumC1 ASP 696 HB2 0.05 -0.06 0.09 -0.04 2.71 2.74 2gumC1 ASP 696 HB3 0.04 0.04 0.10 -0.04 2.70 2.83 2gumC1 SER 697 H -0.01 0.34 -0.44 -0.55 8.46 7.81 2gumC1 SER 697 HA -0.02 -0.01 0.32 -0.75 4.49 4.03 2gumC1 SER 697 HB2 -0.06 -0.10 0.09 -0.04 3.95 3.83 2gumC1 SER 697 HB3 -0.07 -0.01 0.11 -0.04 3.93 3.92 2gumC1 GLY 698 H -0.00 0.29 -0.48 -0.55 8.43 7.69 2gumC1 GLY 698 HA2 -0.01 -0.02 0.54 -0.51 4.01 4.01 2gumC1 GLY 698 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.71 2gumC1 LEU 699 H -0.01 0.08 0.17 -0.55 8.37 8.07 2gumC1 LEU 699 HA 0.00 0.10 0.35 -0.75 4.35 4.05 2gumC1 LEU 699 HB2 -0.01 0.03 0.17 -0.04 1.64 1.79 2gumC1 LEU 699 HB3 -0.00 -0.09 0.16 -0.04 1.64 1.66 2gumC1 LEU 699 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 2gumC1 LEU 699 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2gumC1 LEU 699 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2gumC1 LEU 700 H 0.01 0.09 -0.04 -0.55 8.37 7.89 2gumC1 LEU 700 HA 0.02 0.22 0.93 -0.75 4.35 4.76 2gumC1 LEU 700 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2gumC1 LEU 700 HB3 0.04 -0.04 -0.14 -0.04 1.64 1.47 2gumC1 LEU 700 HG 0.01 -0.00 -0.15 -0.04 1.64 1.46 2gumC1 LEU 700 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2gumC1 LEU 700 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 2gumC1 ASP 701 H 0.03 0.22 0.07 -0.55 8.40 8.17 2gumC1 ASP 701 HA 0.05 0.19 0.81 -0.75 4.63 4.93 2gumC1 ASP 701 HB2 0.03 0.23 0.02 -0.04 2.71 2.94 2gumC1 ASP 701 HB3 0.02 -0.05 0.19 -0.04 2.70 2.82 2gumC1 TYR 702 H 0.17 0.29 0.10 -0.55 8.29 8.30 2gumC1 TYR 702 HA 0.00 0.09 0.32 -0.75 4.56 4.22 2gumC1 TYR 702 HB2 0.00 0.09 0.11 -0.04 3.06 3.23 2gumC1 TYR 702 HB3 0.01 -0.03 0.12 -0.04 2.98 3.03 2gumC1 TYR 702 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 2gumC1 TYR 702 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 2gumC1 THR 703 H 0.07 0.13 -0.10 -0.55 8.28 7.84 2gumC1 THR 703 HA -0.17 0.10 0.42 -0.75 4.39 3.98 2gumC1 THR 703 HB 0.01 -0.03 0.07 -0.04 4.32 4.32 2gumC1 THR 703 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 2gumC1 GLU 704 H -0.01 0.09 -0.27 -0.55 8.60 7.86 2gumC1 GLU 704 HA -0.02 0.05 0.41 -0.75 4.29 3.98 2gumC1 GLU 704 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 2gumC1 GLU 704 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2gumC1 GLU 704 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 2gumC1 GLU 704 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2gumC1 VAL 705 H -0.03 0.51 -0.09 -0.55 8.24 8.08 2gumC1 VAL 705 HA -0.01 0.05 0.44 -0.75 4.13 3.86 2gumC1 VAL 705 HB 0.00 0.04 0.07 -0.04 2.12 2.19 2gumC1 VAL 705 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 2gumC1 VAL 705 HG23 0.03 0.06 -0.04 -0.04 0.95 0.95 2gumC1 GLN 706 H -0.20 0.58 -0.12 -0.55 8.47 8.17 2gumC1 GLN 706 HA -0.12 0.04 0.49 -0.75 4.36 4.02 2gumC1 GLN 706 HB2 -0.33 0.06 0.19 -0.04 2.15 2.04 2gumC1 GLN 706 HB3 -0.20 -0.03 -0.02 -0.04 2.02 1.73 2gumC1 GLN 706 HG2 -0.97 0.12 0.05 -0.04 2.40 1.56 2gumC1 GLN 706 HG3 -0.73 -0.04 -0.01 -0.04 2.39 1.57 2gumC1 GLN 706 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2gumC1 GLN 706 HE22 -0.07 -0.02 -0.08 -0.04 7.69 7.49 2gumC1 ARG 707 H -0.09 0.64 0.01 -0.55 8.46 8.47 2gumC1 ARG 707 HA -0.04 0.00 0.36 -0.75 4.34 3.92 2gumC1 ARG 707 HB2 -0.04 0.14 0.17 -0.04 1.90 2.13 2gumC1 ARG 707 HB3 -0.02 0.04 0.12 -0.04 1.80 1.89 2gumC1 ARG 707 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.62 2gumC1 ARG 707 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 2gumC1 ARG 707 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.08 2gumC1 ARG 707 HD3 -0.01 0.02 -0.28 -0.04 3.22 2.90 2gumC1 ARG 708 H -0.02 0.48 -0.21 -0.55 8.46 8.15 2gumC1 ARG 708 HA 0.02 0.04 0.40 -0.75 4.34 4.04 2gumC1 ARG 708 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2gumC1 ARG 708 HB3 0.01 0.06 0.13 -0.04 1.80 1.96 2gumC1 ARG 708 HG2 0.07 -0.01 -0.21 -0.04 1.67 1.48 2gumC1 ARG 708 HG3 0.04 -0.03 0.01 -0.04 1.67 1.66 2gumC1 ARG 708 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 2gumC1 ARG 708 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2gumC1 ASN 709 H -0.00 0.56 -0.07 -0.55 8.53 8.47 2gumC1 ASN 709 HA 0.05 0.03 0.47 -0.75 4.76 4.55 2gumC1 ASN 709 HB2 -0.02 0.10 0.19 -0.04 2.88 3.12 2gumC1 ASN 709 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.72 2gumC1 ASN 709 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.94 2gumC1 ASN 709 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.65 2gumC1 GLN 710 H 0.00 0.61 -0.22 -0.55 8.47 8.31 2gumC1 GLN 710 HA 0.04 0.06 0.66 -0.75 4.36 4.36 2gumC1 GLN 710 HB2 -0.01 0.19 0.10 -0.04 2.15 2.39 2gumC1 GLN 710 HB3 0.01 -0.07 0.12 -0.04 2.02 2.04 2gumC1 GLN 710 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 2gumC1 GLN 710 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 2gumC1 GLN 710 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.81 2gumC1 GLN 710 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.60 2gumC1 LEU 711 H 0.05 0.43 -0.50 -0.55 8.37 7.81 2gumC1 LEU 711 HA 0.02 0.08 0.71 -0.75 4.35 4.40 2gumC1 LEU 711 HB2 0.03 0.24 0.15 -0.04 1.64 2.02 2gumC1 LEU 711 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.64 2gumC1 LEU 711 HG -0.00 0.15 -0.00 -0.04 1.64 1.74 2gumC1 LEU 711 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2gumC1 LEU 711 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 2gumC1 HIS 712 H 0.18 0.33 -0.48 -0.55 8.41 7.90 2gumC1 HIS 712 HA 0.24 0.08 0.37 -0.75 4.63 4.56 2gumC1 HIS 712 HB2 0.09 0.23 0.18 -0.04 3.26 3.72 2gumC1 HIS 712 HB3 0.08 -0.05 0.10 -0.04 3.20 3.28 2gumC1 HIS 712 HD2 0.07 -0.01 -0.12 -0.04 6.97 6.86 2gumC1 HIS 712 HE1 -0.39 -0.00 -0.00 -0.04 7.75 7.31 2gumC1 ASP 713 H 0.13 0.20 -0.12 -0.55 8.40 8.06 2gumC1 ASP 713 HA 0.03 0.08 0.36 -0.75 4.63 4.34 2gumC1 ASP 713 HB2 0.04 0.02 0.02 -0.04 2.71 2.76 2gumC1 ASP 713 HB3 0.03 0.01 -0.11 -0.04 2.70 2.60 2gumC1 LEU 714 H -0.00 0.10 -0.30 -0.55 8.37 7.62 2gumC1 LEU 714 HA -0.04 0.06 0.40 -0.75 4.35 4.02 2gumC1 LEU 714 HB2 -0.04 0.09 0.06 -0.04 1.64 1.71 2gumC1 LEU 714 HB3 -0.05 -0.00 0.08 -0.04 1.64 1.63 2gumC1 LEU 714 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 2gumC1 LEU 714 HD13 -0.01 0.00 0.03 -0.04 0.93 0.90 2gumC1 LEU 714 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 2gumC1 ARG 715 H -0.15 0.21 -0.56 -0.55 8.46 7.40 2gumC1 ARG 715 HA -0.29 0.14 0.91 -0.75 4.34 4.35 2gumC1 ARG 715 HB2 -0.62 0.06 0.15 -0.04 1.90 1.45 2gumC1 ARG 715 HB3 -1.01 -0.07 0.00 -0.04 1.80 0.68 2gumC1 ARG 715 HG2 -0.23 -0.05 -0.02 -0.04 1.67 1.33 2gumC1 ARG 715 HG3 -0.16 0.10 -0.03 -0.04 1.67 1.54 2gumC1 ARG 715 HD2 -0.07 -0.06 -0.03 -0.04 3.22 3.02 2gumC1 ARG 715 HD3 -0.08 0.02 -0.08 -0.04 3.22 3.04 2gumC1 PHE 716 H -0.20 0.65 0.19 -0.55 8.34 8.43 2gumC1 PHE 716 HA -0.09 0.20 0.97 -0.75 4.62 4.94 2gumC1 PHE 716 HB2 -0.44 0.02 0.07 -0.04 3.15 2.76 2gumC1 PHE 716 HB3 -0.15 -0.06 0.18 -0.04 3.06 3.00 2gumC1 PHE 716 HD2 -0.44 0.05 0.05 -0.04 7.28 6.91 2gumC1 PHE 716 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2gumC1 PHE 716 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 2gumC1 ALA 717 H -0.04 0.51 -0.04 -0.55 8.40 8.27 2gumC1 ALA 717 HA 0.02 0.09 0.66 -0.75 4.34 4.36 2gumC1 ALA 717 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 2gumC1 ASP 718 H 0.01 0.18 0.12 -0.55 8.40 8.16 2gumC1 ASP 718 HA -0.01 0.15 0.83 -0.75 4.63 4.85 2gumC1 ASP 718 HB2 -0.00 0.04 -0.01 -0.04 2.71 2.69 2gumC1 ASP 718 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 2gumC1 ILE 719 H -0.01 0.17 0.09 -0.55 8.25 7.96 2gumC1 ILE 719 HA 0.01 0.20 0.74 -0.75 4.18 4.37 2gumC1 ILE 719 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 2gumC1 ILE 719 HG12 -0.01 0.05 0.05 -0.04 1.49 1.55 2gumC1 ILE 719 HG13 -0.00 0.01 -0.09 -0.04 1.21 1.08 2gumC1 ILE 719 HG23 0.01 0.03 -0.20 -0.04 0.93 0.73 2gumC1 ILE 719 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2gumC1 ASP 720 H -0.00 0.06 -0.06 -0.55 8.40 7.85 2gumC1 ASP 720 HA -0.00 0.22 0.94 -0.75 4.63 5.04 2gumC1 ASP 720 HB2 -0.01 0.00 0.21 -0.04 2.71 2.87 2gumC1 ASP 720 HB3 -0.00 0.02 0.08 -0.04 2.70 2.75 2gumC1 THR 721 H 0.00 0.33 -0.23 -0.55 8.28 7.83 2gumC1 THR 721 HA -0.00 0.04 0.43 -0.75 4.39 4.10 2gumC1 THR 721 HB 0.00 -0.02 -0.14 -0.04 4.32 4.12 2gumC1 THR 721 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.95 2gumC1 VAL 722 H -0.00 0.20 0.11 -0.55 8.24 8.00 2gumC1 VAL 722 HA 0.00 0.18 0.90 -0.75 4.13 4.46 2gumC1 VAL 722 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 2gumC1 VAL 722 HG13 0.00 0.03 -0.03 -0.04 0.97 0.94 2gumC1 VAL 722 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 2gumC1 ILE 723 H 0.00 0.21 0.04 -0.55 8.25 7.94 2gumC1 ILE 723 HA -0.00 0.26 0.76 -0.75 4.18 4.45 2gumC1 ILE 723 HB -0.00 0.02 0.05 -0.04 1.89 1.92 2gumC1 ILE 723 HG12 -0.00 0.06 -0.22 -0.04 1.49 1.29 2gumC1 ILE 723 HG13 0.00 -0.03 -0.39 -0.04 1.21 0.75 2gumC1 ILE 723 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 2gumC1 ILE 723 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79