============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. HIS 7 0.900 71.383 88.784 137.710 -99.200 -91.000 PHE 17 1.000 64.670 77.045 142.933 -99.200 -91.000 TRP 29 1.040 53.745 58.098 145.942 -99.200 -91.000 TRP6 29 1.020 54.194 57.650 148.220 -99.200 -91.000 TRP 30 1.040 58.837 62.595 140.693 -99.200 -91.000 TRP6 30 1.020 57.930 60.419 140.464 -99.200 -91.000 PHE 32 1.000 56.520 62.735 150.422 -99.200 -91.000 PHE 49 1.000 64.570 83.145 165.411 -99.200 -91.000 HIS 53 0.900 66.324 82.648 173.716 -99.200 -91.000 TYR 54 0.840 71.668 73.532 174.263 -99.200 -91.000 PHE 62 1.000 65.816 68.041 181.961 -99.200 -91.000 HIS 67 0.900 65.653 80.788 179.818 -99.200 -91.000 TYR 74 0.840 53.820 84.118 171.052 -99.200 -91.000 TRP 76 1.040 54.640 77.906 173.967 -99.200 -91.000 TRP6 76 1.020 53.023 77.105 172.429 -99.200 -91.000 TYR 80 0.840 57.171 71.233 173.246 -99.200 -91.000 HIS 82 0.900 65.372 71.991 165.848 -99.200 -91.000 PHE 89 1.000 65.600 66.786 156.956 -99.200 -91.000 PHE 90 1.000 65.630 60.893 160.194 -99.200 -91.000 TYR 94 0.840 63.165 56.648 157.364 -99.200 -91.000 HIS 96 0.900 63.533 62.520 147.833 -99.200 -91.000 TYR 102 0.840 56.030 51.250 142.864 -99.200 -91.000 TYR 103 0.840 56.854 55.403 141.032 -99.200 -91.000 TYR 106 0.840 67.078 51.503 141.404 -99.200 -91.000 PHE 108 1.000 67.791 60.113 136.924 -99.200 -91.000 TRP 112 1.040 70.790 55.252 145.016 -99.200 -91.000 TRP6 112 1.020 68.579 55.118 145.824 -99.200 -91.000 PHE 127 1.000 74.309 59.413 167.773 -99.200 -91.000 TYR 130 0.840 66.105 61.908 171.780 -99.200 -91.000 TRP 134 1.040 73.478 65.884 180.312 -99.200 -91.000 TRP6 134 1.020 74.927 64.600 178.902 -99.200 -91.000 PHE 139 1.000 75.151 59.406 180.330 -99.200 -91.000 TRP 140 1.040 71.298 56.115 180.756 -99.200 -91.000 TRP6 140 1.020 73.103 54.635 181.251 -99.200 -91.000 TYR 154 0.840 95.929 47.253 166.854 -99.200 -91.000 TRP 162 1.040 89.903 61.584 168.337 -99.200 -91.000 TRP6 162 1.020 88.749 61.749 166.247 -99.200 -91.000 TRP 164 1.040 82.239 57.877 174.446 -99.200 -91.000 TRP6 164 1.020 82.792 55.800 175.468 -99.200 -91.000 PHE 167 1.000 89.639 57.361 180.510 -99.200 -91.000 PHE 177 1.000 77.639 63.517 170.234 -99.200 -91.000 PHE 178 1.000 74.921 74.384 170.589 -99.200 -91.000 PHE 180 1.000 82.132 67.290 165.812 -99.200 -91.000 HIS 181 0.900 71.836 68.979 166.083 -99.200 -91.000 PHE 182 1.000 74.848 76.983 165.352 -99.200 -91.000 PHE 186 1.000 74.515 76.192 159.094 -99.200 -91.000 HIS 195 0.900 70.067 64.468 145.865 -99.200 -91.000 PHE 198 1.000 76.993 64.951 140.363 -99.200 -91.000 HIS 200 0.900 68.181 70.917 138.358 -99.200 -91.000 PHE 219 1.000 59.500 72.965 139.819 -99.200 -91.000 HIS 220 0.900 55.622 80.343 137.639 -99.200 -91.000 TYR 222 0.840 51.337 73.486 133.888 -99.200 -91.000 TYR 223 0.840 55.485 69.353 138.117 -99.200 -91.000 PHE 244 1.000 44.770 70.442 167.807 -99.200 -91.000 TYR 255 0.840 59.289 66.453 178.637 -99.200 -91.000 HIS 266 0.900 61.559 53.107 177.879 -99.200 -91.000 TRP 271 1.040 59.067 58.287 164.078 -99.200 -91.000 TRP6 271 1.020 59.415 58.001 161.745 -99.200 -91.000 TYR 272 0.840 64.170 60.255 164.108 -99.200 -91.000 PHE 273 1.000 68.354 57.437 164.401 -99.200 -91.000 PHE 275 1.000 65.713 51.373 159.261 -99.200 -91.000 TYR 277 0.840 68.195 49.901 170.069 -99.200 -91.000 PHE 295 1.000 75.507 44.713 153.354 -99.200 -91.000 HIS 307 0.900 66.462 48.040 137.381 -99.200 -91.000 PHE 316 1.000 53.822 50.370 132.463 -99.200 -91.000 PHE 324 1.000 58.138 49.864 147.412 -99.200 -91.000 TRP 325 1.040 53.290 47.961 147.770 -99.200 -91.000 TRP6 325 1.020 53.365 50.109 148.798 -99.200 -91.000 TRP 336 1.040 55.559 45.360 167.167 -99.200 -91.000 TRP6 336 1.020 55.609 43.093 166.451 -99.200 -91.000 HIS 344 0.900 58.817 33.060 173.294 -99.200 -91.000 TYR 346 0.840 57.340 41.453 171.562 -99.200 -91.000 TYR 357 0.840 66.800 46.283 155.130 -99.200 -91.000 PHE 358 1.000 70.949 43.265 155.745 -99.200 -91.000 TRP 378 1.040 62.154 42.967 126.536 -99.200 -91.000 TRP6 378 1.020 60.810 44.546 127.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqqC1 THR 2 HA 0.00 -0.02 0.12 -0.75 4.39 3.74 1sqqC1 THR 2 HB 0.00 0.02 0.04 -0.04 4.32 4.34 1sqqC1 THR 2 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 1sqqC1 ASN 3 H 0.01 0.13 0.08 -0.55 8.53 8.20 1sqqC1 ASN 3 HA 0.00 0.14 0.64 -0.75 4.76 4.79 1sqqC1 ASN 3 HB2 0.01 0.08 0.06 -0.04 2.88 2.98 1sqqC1 ASN 3 HB3 0.01 0.02 0.17 -0.04 2.79 2.95 1sqqC1 ASN 3 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 1sqqC1 ASN 3 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 1sqqC1 ILE 4 H -0.01 0.22 0.22 -0.55 8.25 8.13 1sqqC1 ILE 4 HA 0.02 0.05 -0.02 -0.75 4.18 3.48 1sqqC1 ILE 4 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 1sqqC1 ILE 4 HG12 -0.07 -0.02 -0.29 -0.04 1.49 1.07 1sqqC1 ILE 4 HG13 -0.07 0.05 -0.02 -0.04 1.21 1.13 1sqqC1 ILE 4 HG23 -0.01 0.05 0.05 -0.04 0.93 0.98 1sqqC1 ILE 4 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80 1sqqC1 ARG 5 H -0.01 0.09 -0.03 -0.55 8.46 7.96 1sqqC1 ARG 5 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1sqqC1 ARG 5 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.83 1sqqC1 ARG 5 HB3 0.00 0.08 -0.13 -0.04 1.80 1.71 1sqqC1 ARG 5 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.61 1sqqC1 ARG 5 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 1sqqC1 ARG 5 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1sqqC1 ARG 5 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1sqqC1 LYS 6 H 0.01 0.46 -0.22 -0.55 8.42 8.12 1sqqC1 LYS 6 HA 0.01 0.11 0.32 -0.75 4.32 4.00 1sqqC1 LYS 6 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 1sqqC1 LYS 6 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 1sqqC1 LYS 6 HG2 0.01 0.02 -0.08 -0.04 1.46 1.36 1sqqC1 LYS 6 HG3 0.01 -0.09 -0.04 -0.04 1.46 1.31 1sqqC1 LYS 6 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1sqqC1 LYS 6 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1sqqC1 LYS 6 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1sqqC1 LYS 6 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1sqqC1 SER 7 H 0.03 0.07 -0.06 -0.55 8.46 7.95 1sqqC1 SER 7 HA 0.01 0.13 0.13 -0.75 4.49 4.00 1sqqC1 SER 7 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 1sqqC1 SER 7 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 1sqqC1 HIS 8 H 0.12 0.41 0.02 -0.55 8.41 8.42 1sqqC1 HIS 8 HA -0.02 0.11 0.31 -0.75 4.63 4.28 1sqqC1 HIS 8 HB2 -0.02 0.01 0.08 -0.04 3.26 3.29 1sqqC1 HIS 8 HB3 -0.02 0.11 0.13 -0.04 3.20 3.37 1sqqC1 HIS 8 HD2 -0.02 0.05 0.00 -0.04 6.97 6.96 1sqqC1 HIS 8 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 1sqqC1 PRO 9 HA -0.12 0.15 0.06 -0.51 4.44 4.02 1sqqC1 PRO 9 HB2 -0.24 -0.04 0.13 -0.04 2.28 2.09 1sqqC1 PRO 9 HB3 -0.13 0.07 0.09 -0.04 2.02 2.01 1sqqC1 PRO 9 HG2 -0.17 0.03 0.11 -0.04 2.03 1.96 1sqqC1 PRO 9 HG3 -0.13 0.12 0.15 -0.04 2.03 2.14 1sqqC1 PRO 9 HD2 -0.76 0.04 0.13 -0.04 3.68 3.05 1sqqC1 PRO 9 HD3 -0.19 0.15 0.24 -0.04 3.65 3.81 1sqqC1 LEU 10 H -0.49 0.07 0.02 -0.55 8.37 7.41 1sqqC1 LEU 10 HA -0.07 0.10 0.54 -0.75 4.35 4.17 1sqqC1 LEU 10 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.68 1sqqC1 LEU 10 HB3 0.12 0.03 -0.03 -0.04 1.64 1.72 1sqqC1 LEU 10 HG -0.02 0.01 0.03 -0.04 1.64 1.62 1sqqC1 LEU 10 HD13 0.07 0.00 -0.01 -0.04 0.93 0.96 1sqqC1 LEU 10 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1sqqC1 MET 11 H 0.40 0.15 -0.07 -0.55 8.47 8.40 1sqqC1 MET 11 HA 0.01 -0.02 0.17 -0.75 4.52 3.93 1sqqC1 MET 11 HB2 0.22 0.01 0.12 -0.04 2.15 2.45 1sqqC1 MET 11 HB3 0.03 0.11 0.02 -0.04 2.03 2.15 1sqqC1 MET 11 HG2 -0.03 -0.01 0.01 -0.04 2.63 2.56 1sqqC1 MET 11 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.49 1sqqC1 MET 11 HE3 -0.11 0.01 -0.03 -0.04 2.10 1.93 1sqqC1 LYS 12 H 0.04 0.28 -0.12 -0.55 8.42 8.07 1sqqC1 LYS 12 HA -0.02 0.07 0.49 -0.75 4.32 4.11 1sqqC1 LYS 12 HB2 -0.01 0.06 -0.32 -0.04 1.87 1.56 1sqqC1 LYS 12 HB3 -0.04 0.15 -0.20 -0.04 1.79 1.65 1sqqC1 LYS 12 HG2 -0.03 -0.07 -0.18 -0.04 1.46 1.14 1sqqC1 LYS 12 HG3 -0.02 0.10 0.02 -0.04 1.46 1.51 1sqqC1 LYS 12 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 1sqqC1 LYS 12 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.49 1sqqC1 LYS 12 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.83 1sqqC1 LYS 12 HE3 -0.02 0.19 0.01 -0.04 2.99 3.13 1sqqC1 ILE 13 H -0.06 0.36 -0.30 -0.55 8.25 7.70 1sqqC1 ILE 13 HA -0.07 -0.00 0.23 -0.75 4.18 3.58 1sqqC1 ILE 13 HB -0.09 0.17 0.23 -0.04 1.89 2.16 1sqqC1 ILE 13 HG12 -0.06 0.09 0.10 -0.04 1.49 1.58 1sqqC1 ILE 13 HG13 -0.06 -0.05 0.07 -0.04 1.21 1.13 1sqqC1 ILE 13 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1sqqC1 ILE 13 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 1sqqC1 VAL 14 H -0.14 0.35 -0.01 -0.55 8.24 7.90 1sqqC1 VAL 14 HA -0.64 -0.00 0.32 -0.75 4.13 3.06 1sqqC1 VAL 14 HB -0.14 0.13 0.20 -0.04 2.12 2.28 1sqqC1 VAL 14 HG13 -0.19 -0.03 -0.09 -0.04 0.97 0.63 1sqqC1 VAL 14 HG23 -0.25 -0.00 0.02 -0.04 0.95 0.67 1sqqC1 ASN 15 H -0.09 0.84 0.02 -0.55 8.53 8.75 1sqqC1 ASN 15 HA -0.03 -0.11 0.50 -0.75 4.76 4.37 1sqqC1 ASN 15 HB2 -0.02 0.01 0.01 -0.04 2.88 2.83 1sqqC1 ASN 15 HB3 -0.03 0.24 0.22 -0.04 2.79 3.18 1sqqC1 ASN 15 HD21 0.01 -0.04 -0.14 -0.04 7.03 6.82 1sqqC1 ASN 15 HD22 -0.00 0.13 -0.09 -0.04 7.74 7.73 1sqqC1 ASN 16 H -0.06 0.77 0.01 -0.55 8.53 8.70 1sqqC1 ASN 16 HA -0.03 -0.08 0.31 -0.75 4.76 4.21 1sqqC1 ASN 16 HB2 -0.03 0.16 0.08 -0.04 2.88 3.05 1sqqC1 ASN 16 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.81 1sqqC1 ASN 16 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 1sqqC1 ASN 16 HD22 -0.01 0.02 0.03 -0.04 7.74 7.75 1sqqC1 ALA 17 H -0.10 0.09 -0.68 -0.55 8.40 7.16 1sqqC1 ALA 17 HA 0.06 0.20 0.82 -0.75 4.34 4.66 1sqqC1 ALA 17 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 1sqqC1 PHE 18 H -0.05 0.57 0.27 -0.55 8.34 8.58 1sqqC1 PHE 18 HA -0.50 0.23 1.02 -0.75 4.62 4.62 1sqqC1 PHE 18 HB2 -0.02 0.02 0.01 -0.04 3.15 3.12 1sqqC1 PHE 18 HB3 0.00 -0.07 0.09 -0.04 3.06 3.05 1sqqC1 PHE 18 HD2 -0.09 0.08 -0.49 -0.04 7.28 6.75 1sqqC1 PHE 18 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 1sqqC1 PHE 18 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.21 1sqqC1 ILE 19 H 0.06 0.29 0.25 -0.55 8.25 8.31 1sqqC1 ILE 19 HA 0.24 0.11 1.19 -0.75 4.18 4.96 1sqqC1 ILE 19 HB 0.05 0.05 0.18 -0.04 1.89 2.13 1sqqC1 ILE 19 HG12 0.02 0.10 -0.00 -0.04 1.49 1.56 1sqqC1 ILE 19 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.09 1sqqC1 ILE 19 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.92 1sqqC1 ILE 19 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 1sqqC1 ASP 20 H 0.07 0.30 0.23 -0.55 8.40 8.45 1sqqC1 ASP 20 HA 0.11 0.16 0.47 -0.75 4.63 4.61 1sqqC1 ASP 20 HB2 0.03 0.02 -0.08 -0.04 2.71 2.64 1sqqC1 ASP 20 HB3 0.04 0.04 -0.21 -0.04 2.70 2.52 1sqqC1 LEU 21 H 0.01 0.07 0.03 -0.55 8.37 7.93 1sqqC1 LEU 21 HA -0.02 0.17 0.45 -0.75 4.35 4.19 1sqqC1 LEU 21 HB2 -0.09 0.15 -0.19 -0.04 1.64 1.47 1sqqC1 LEU 21 HB3 0.05 -0.18 -0.20 -0.04 1.64 1.27 1sqqC1 LEU 21 HG -0.03 0.17 -0.31 -0.04 1.64 1.43 1sqqC1 LEU 21 HD13 -0.47 0.01 0.10 -0.04 0.93 0.52 1sqqC1 LEU 21 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 1sqqC1 PRO 22 HA 0.09 0.15 0.49 -0.51 4.44 4.66 1sqqC1 PRO 22 HB2 0.04 -0.01 0.03 -0.04 2.28 2.29 1sqqC1 PRO 22 HB3 0.04 0.01 0.05 -0.04 2.02 2.09 1sqqC1 PRO 22 HG2 0.01 0.02 0.13 -0.04 2.03 2.16 1sqqC1 PRO 22 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1sqqC1 PRO 22 HD2 -0.01 0.04 0.29 -0.04 3.68 3.96 1sqqC1 PRO 22 HD3 0.03 0.27 0.29 -0.04 3.65 4.20 1sqqC1 ALA 23 H 0.17 0.87 0.26 -0.55 8.40 9.15 1sqqC1 ALA 23 HA 0.08 0.12 0.61 -0.75 4.34 4.40 1sqqC1 ALA 23 HB3 0.24 0.00 0.02 -0.04 1.41 1.63 1sqqC1 PRO 24 HA -0.02 0.22 0.40 -0.51 4.44 4.53 1sqqC1 PRO 24 HB2 -0.21 -0.17 -0.01 -0.04 2.28 1.85 1sqqC1 PRO 24 HB3 -0.10 -0.01 0.06 -0.04 2.02 1.94 1sqqC1 PRO 24 HG2 -0.18 0.22 -0.00 -0.04 2.03 2.03 1sqqC1 PRO 24 HG3 -0.03 0.12 0.03 -0.04 2.03 2.10 1sqqC1 PRO 24 HD2 -0.15 0.02 0.20 -0.04 3.68 3.71 1sqqC1 PRO 24 HD3 -0.00 0.11 0.26 -0.04 3.65 3.98 1sqqC1 SER 25 H -0.06 0.16 0.24 -0.55 8.46 8.26 1sqqC1 SER 25 HA -0.09 0.08 -0.05 -0.75 4.49 3.67 1sqqC1 SER 25 HB2 -0.10 -0.06 0.16 -0.04 3.95 3.91 1sqqC1 SER 25 HB3 -0.08 0.10 0.06 -0.04 3.93 3.97 1sqqC1 ASN 26 H -0.01 0.04 0.02 -0.55 8.53 8.03 1sqqC1 ASN 26 HA -0.09 0.11 -0.20 -0.75 4.76 3.83 1sqqC1 ASN 26 HB2 -0.09 -0.04 0.02 -0.04 2.88 2.73 1sqqC1 ASN 26 HB3 -0.18 0.01 -0.15 -0.04 2.79 2.42 1sqqC1 ASN 26 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 1sqqC1 ASN 26 HD22 -0.06 0.06 -0.06 -0.04 7.74 7.64 1sqqC1 ILE 27 H -0.18 0.09 0.08 -0.55 8.25 7.68 1sqqC1 ILE 27 HA -0.89 -0.01 0.52 -0.75 4.18 3.05 1sqqC1 ILE 27 HB -1.22 -0.01 0.07 -0.04 1.89 0.68 1sqqC1 ILE 27 HG12 -0.39 0.12 0.10 -0.04 1.49 1.28 1sqqC1 ILE 27 HG13 -0.26 -0.03 0.09 -0.04 1.21 0.96 1sqqC1 ILE 27 HG23 -1.31 -0.02 0.11 -0.04 0.93 -0.34 1sqqC1 ILE 27 HD13 -0.69 0.01 -0.00 -0.04 0.88 0.15 1sqqC1 SER 28 H -0.14 0.04 0.18 -0.55 8.46 7.99 1sqqC1 SER 28 HA 0.08 0.23 0.38 -0.75 4.49 4.43 1sqqC1 SER 28 HB2 0.26 -0.02 0.17 -0.04 3.95 4.32 1sqqC1 SER 28 HB3 0.14 0.13 0.12 -0.04 3.93 4.29 1sqqC1 SER 29 H 0.11 0.21 0.17 -0.55 8.46 8.40 1sqqC1 SER 29 HA 0.03 0.12 0.38 -0.75 4.49 4.26 1sqqC1 SER 29 HB2 -0.14 0.00 0.15 -0.04 3.95 3.92 1sqqC1 SER 29 HB3 -0.22 0.04 0.06 -0.04 3.93 3.77 1sqqC1 TRP 30 H 0.34 0.07 -0.25 -0.55 7.97 7.58 1sqqC1 TRP 30 HA 0.39 0.11 0.47 -0.75 4.62 4.84 1sqqC1 TRP 30 HB2 0.23 -0.02 0.04 -0.04 3.23 3.44 1sqqC1 TRP 30 HB3 0.04 0.06 0.12 -0.04 3.23 3.42 1sqqC1 TRP 30 HD1 0.27 -0.03 0.03 -0.04 7.22 7.44 1sqqC1 TRP 30 HE1 0.17 0.03 0.00 -0.04 10.20 10.36 1sqqC1 TRP 30 HE3 0.09 0.03 0.05 -0.04 7.59 7.72 1sqqC1 TRP 30 HZ2 0.19 0.02 -0.01 -0.04 7.44 7.60 1sqqC1 TRP 30 HZ3 -0.12 -0.01 0.06 -0.04 7.13 7.02 1sqqC1 TRP 30 HH2 0.13 0.02 0.00 -0.04 7.19 7.30 1sqqC1 TRP 31 H 0.56 0.66 -0.40 -0.55 7.97 8.24 1sqqC1 TRP 31 HA 0.16 0.14 0.53 -0.75 4.62 4.69 1sqqC1 TRP 31 HB2 -0.01 0.27 0.03 -0.04 3.23 3.48 1sqqC1 TRP 31 HB3 -0.05 0.00 0.02 -0.04 3.23 3.16 1sqqC1 TRP 31 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1sqqC1 TRP 31 HE1 0.03 0.04 -0.08 -0.04 10.20 10.15 1sqqC1 TRP 31 HE3 0.06 -0.03 -0.07 -0.04 7.59 7.50 1sqqC1 TRP 31 HZ2 -0.11 -0.02 -0.46 -0.04 7.44 6.80 1sqqC1 TRP 31 HZ3 -0.58 -0.00 -0.04 -0.04 7.13 6.47 1sqqC1 TRP 31 HH2 -0.93 0.05 -0.31 -0.04 7.19 5.95 1sqqC1 ASN 32 H 0.04 0.51 -0.22 -0.55 8.53 8.32 1sqqC1 ASN 32 HA 0.01 0.06 0.04 -0.75 4.76 4.12 1sqqC1 ASN 32 HB2 -0.34 0.23 0.16 -0.04 2.88 2.89 1sqqC1 ASN 32 HB3 -0.28 -0.05 0.05 -0.04 2.79 2.47 1sqqC1 ASN 32 HD21 -0.00 0.07 -0.22 -0.04 7.03 6.83 1sqqC1 ASN 32 HD22 -0.07 -0.06 -0.01 -0.04 7.74 7.56 1sqqC1 PHE 33 H 0.06 0.25 -0.32 -0.55 8.34 7.77 1sqqC1 PHE 33 HA 0.02 -0.00 0.25 -0.75 4.62 4.13 1sqqC1 PHE 33 HB2 0.24 0.10 -0.01 -0.04 3.15 3.44 1sqqC1 PHE 33 HB3 0.09 0.08 0.06 -0.04 3.06 3.24 1sqqC1 PHE 33 HD2 0.11 0.05 -0.01 -0.04 7.28 7.39 1sqqC1 PHE 33 HE2 -0.19 -0.01 -0.08 -0.04 7.38 7.05 1sqqC1 PHE 33 HZ -0.16 -0.00 -0.05 -0.04 7.32 7.06 1sqqC1 GLY 34 H 0.24 0.32 -0.28 -0.55 8.43 8.16 1sqqC1 GLY 34 HA2 0.06 0.07 0.42 -0.51 4.01 4.04 1sqqC1 GLY 34 HA3 0.21 0.12 0.27 -0.51 4.01 4.11 1sqqC1 SER 35 H 0.05 0.23 -0.04 -0.55 8.46 8.16 1sqqC1 SER 35 HA -0.04 0.07 0.55 -0.75 4.49 4.31 1sqqC1 SER 35 HB2 -0.04 -0.03 0.00 -0.04 3.95 3.85 1sqqC1 SER 35 HB3 0.03 0.03 0.10 -0.04 3.93 4.04 1sqqC1 LEU 36 H -0.08 0.33 -0.28 -0.55 8.37 7.80 1sqqC1 LEU 36 HA -0.10 0.00 0.06 -0.75 4.35 3.56 1sqqC1 LEU 36 HB2 -0.10 0.02 0.07 -0.04 1.64 1.58 1sqqC1 LEU 36 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.56 1sqqC1 LEU 36 HG -0.16 0.09 -0.07 -0.04 1.64 1.46 1sqqC1 LEU 36 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.37 1sqqC1 LEU 36 HD23 -0.09 -0.02 -0.25 -0.04 0.89 0.49 1sqqC1 LEU 37 H -0.12 0.56 -0.20 -0.55 8.37 8.06 1sqqC1 LEU 37 HA -0.45 -0.00 0.40 -0.75 4.35 3.54 1sqqC1 LEU 37 HB2 -0.21 0.17 0.17 -0.04 1.64 1.72 1sqqC1 LEU 37 HB3 -0.24 -0.03 0.06 -0.04 1.64 1.39 1sqqC1 LEU 37 HG -0.14 0.06 0.03 -0.04 1.64 1.55 1sqqC1 LEU 37 HD13 -0.59 -0.00 -0.12 -0.04 0.93 0.18 1sqqC1 LEU 37 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1sqqC1 GLY 38 H -0.14 0.34 -0.23 -0.55 8.43 7.85 1sqqC1 GLY 38 HA2 -0.12 -0.01 0.29 -0.51 4.01 3.66 1sqqC1 GLY 38 HA3 -0.10 0.08 0.32 -0.51 4.01 3.81 1sqqC1 ILE 39 H -0.12 0.67 -0.01 -0.55 8.25 8.23 1sqqC1 ILE 39 HA -0.08 -0.01 0.48 -0.75 4.18 3.81 1sqqC1 ILE 39 HB -0.11 0.10 0.11 -0.04 1.89 1.95 1sqqC1 ILE 39 HG12 -0.08 -0.02 0.01 -0.04 1.49 1.36 1sqqC1 ILE 39 HG13 -0.08 -0.01 -0.15 -0.04 1.21 0.93 1sqqC1 ILE 39 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1sqqC1 ILE 39 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 1sqqC1 CYS 40 H -0.27 0.77 -0.08 -0.55 8.50 8.38 1sqqC1 CYS 40 HA -0.18 -0.05 0.23 -0.75 4.58 3.82 1sqqC1 CYS 40 HB2 -0.90 0.14 0.25 -0.04 2.97 2.42 1sqqC1 CYS 40 HB3 -0.63 -0.06 0.09 -0.04 2.97 2.33 1sqqC1 LEU 41 H -0.44 0.77 -0.09 -0.55 8.37 8.07 1sqqC1 LEU 41 HA -0.07 -0.05 0.16 -0.75 4.35 3.64 1sqqC1 LEU 41 HB2 -0.23 0.11 0.08 -0.04 1.64 1.56 1sqqC1 LEU 41 HB3 -0.08 0.08 0.11 -0.04 1.64 1.71 1sqqC1 LEU 41 HG 0.07 -0.02 -0.03 -0.04 1.64 1.61 1sqqC1 LEU 41 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1sqqC1 LEU 41 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 1sqqC1 ILE 42 H -0.09 0.54 -0.04 -0.55 8.25 8.11 1sqqC1 ILE 42 HA 0.01 0.02 0.47 -0.75 4.18 3.93 1sqqC1 ILE 42 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 1sqqC1 ILE 42 HG12 -0.03 0.03 0.07 -0.04 1.49 1.51 1sqqC1 ILE 42 HG13 -0.03 0.13 0.07 -0.04 1.21 1.33 1sqqC1 ILE 42 HG23 0.01 0.04 0.03 -0.04 0.93 0.96 1sqqC1 ILE 42 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1sqqC1 LEU 43 H -0.05 0.62 -0.08 -0.55 8.37 8.32 1sqqC1 LEU 43 HA 0.00 -0.04 0.36 -0.75 4.35 3.92 1sqqC1 LEU 43 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 1sqqC1 LEU 43 HB3 -0.04 0.14 0.13 -0.04 1.64 1.83 1sqqC1 LEU 43 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 1sqqC1 LEU 43 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 1sqqC1 LEU 43 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 1sqqC1 GLN 44 H 0.00 0.82 0.04 -0.55 8.47 8.79 1sqqC1 GLN 44 HA 0.15 0.00 0.62 -0.75 4.36 4.38 1sqqC1 GLN 44 HB2 0.09 0.17 0.13 -0.04 2.15 2.50 1sqqC1 GLN 44 HB3 0.08 -0.03 0.05 -0.04 2.02 2.09 1sqqC1 GLN 44 HG2 0.10 0.12 -0.00 -0.04 2.40 2.58 1sqqC1 GLN 44 HG3 0.24 -0.04 -0.06 -0.04 2.39 2.49 1sqqC1 GLN 44 HE21 -0.57 0.23 0.10 -0.04 6.97 6.68 1sqqC1 GLN 44 HE22 -0.20 -0.01 -0.00 -0.04 7.69 7.43 1sqqC1 ILE 45 H 0.02 0.46 -0.13 -0.55 8.25 8.05 1sqqC1 ILE 45 HA -0.04 0.01 0.31 -0.75 4.18 3.71 1sqqC1 ILE 45 HB 0.04 0.08 0.27 -0.04 1.89 2.24 1sqqC1 ILE 45 HG12 -0.10 -0.04 0.02 -0.04 1.49 1.33 1sqqC1 ILE 45 HG13 -0.17 -0.02 0.04 -0.04 1.21 1.02 1sqqC1 ILE 45 HG23 0.16 -0.02 -0.04 -0.04 0.93 0.98 1sqqC1 ILE 45 HD13 -0.03 0.05 -0.06 -0.04 0.88 0.80 1sqqC1 LEU 46 H 0.06 0.63 -0.04 -0.55 8.37 8.48 1sqqC1 LEU 46 HA 0.16 -0.01 0.24 -0.75 4.35 3.99 1sqqC1 LEU 46 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 1sqqC1 LEU 46 HB3 0.04 -0.04 0.01 -0.04 1.64 1.60 1sqqC1 LEU 46 HG 0.07 0.06 0.05 -0.04 1.64 1.78 1sqqC1 LEU 46 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.87 1sqqC1 LEU 46 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 1sqqC1 THR 47 H 0.08 0.65 0.02 -0.55 8.28 8.48 1sqqC1 THR 47 HA 0.04 0.06 0.93 -0.75 4.39 4.66 1sqqC1 THR 47 HB 0.06 0.12 0.11 -0.04 4.32 4.57 1sqqC1 THR 47 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1sqqC1 GLY 48 H 0.05 0.86 0.09 -0.55 8.43 8.89 1sqqC1 GLY 48 HA2 -0.62 -0.02 0.54 -0.51 4.01 3.40 1sqqC1 GLY 48 HA3 -0.17 0.13 0.33 -0.51 4.01 3.78 1sqqC1 LEU 49 H 0.03 0.41 -0.22 -0.55 8.37 8.05 1sqqC1 LEU 49 HA -0.12 0.05 0.41 -0.75 4.35 3.94 1sqqC1 LEU 49 HB2 0.03 0.13 0.12 -0.04 1.64 1.87 1sqqC1 LEU 49 HB3 0.08 0.04 0.12 -0.04 1.64 1.84 1sqqC1 LEU 49 HG -0.10 -0.04 -0.04 -0.04 1.64 1.42 1sqqC1 LEU 49 HD13 0.17 -0.01 0.01 -0.04 0.93 1.07 1sqqC1 LEU 49 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1sqqC1 PHE 50 H 0.34 0.32 -0.11 -0.55 8.34 8.33 1sqqC1 PHE 50 HA 0.04 0.03 0.43 -0.75 4.62 4.37 1sqqC1 PHE 50 HB2 -0.02 0.12 0.19 -0.04 3.15 3.40 1sqqC1 PHE 50 HB3 0.02 -0.01 0.09 -0.04 3.06 3.12 1sqqC1 PHE 50 HD2 0.02 0.19 0.13 -0.04 7.28 7.57 1sqqC1 PHE 50 HE2 0.01 -0.03 0.03 -0.04 7.38 7.34 1sqqC1 PHE 50 HZ 0.00 -0.04 0.01 -0.04 7.32 7.24 1sqqC1 LEU 51 H 0.03 0.39 -0.45 -0.55 8.37 7.80 1sqqC1 LEU 51 HA 0.07 0.05 0.67 -0.75 4.35 4.38 1sqqC1 LEU 51 HB2 -0.18 0.18 0.18 -0.04 1.64 1.79 1sqqC1 LEU 51 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 1sqqC1 LEU 51 HG -0.08 -0.07 0.01 -0.04 1.64 1.46 1sqqC1 LEU 51 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.70 1sqqC1 LEU 51 HD23 -0.30 0.00 -0.02 -0.04 0.89 0.53 1sqqC1 ALA 52 H 0.01 0.40 -0.12 -0.55 8.40 8.15 1sqqC1 ALA 52 HA 0.28 -0.04 0.27 -0.75 4.34 4.10 1sqqC1 ALA 52 HB3 0.24 0.02 0.14 -0.04 1.41 1.76 1sqqC1 MET 53 H 0.01 0.29 -0.42 -0.55 8.47 7.81 1sqqC1 MET 53 HA -0.08 -0.00 0.26 -0.75 4.52 3.93 1sqqC1 MET 53 HB2 -0.16 0.17 0.04 -0.04 2.15 2.16 1sqqC1 MET 53 HB3 -0.42 -0.07 0.12 -0.04 2.03 1.61 1sqqC1 MET 53 HG2 -0.17 -0.07 0.01 -0.04 2.63 2.36 1sqqC1 MET 53 HG3 -0.18 0.25 0.01 -0.04 2.56 2.59 1sqqC1 MET 53 HE3 -0.10 0.01 0.02 -0.04 2.10 1.99 1sqqC1 HIS 54 H 0.08 0.21 -0.52 -0.55 8.41 7.63 1sqqC1 HIS 54 HA 0.04 0.04 0.52 -0.75 4.63 4.47 1sqqC1 HIS 54 HB2 0.01 0.18 -0.01 -0.04 3.26 3.40 1sqqC1 HIS 54 HB3 -0.06 -0.07 -0.10 -0.04 3.20 2.93 1sqqC1 HIS 54 HD2 0.03 0.37 0.03 -0.04 6.97 7.35 1sqqC1 HIS 54 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 1sqqC1 TYR 55 H 0.21 0.68 0.18 -0.55 8.29 8.81 1sqqC1 TYR 55 HA -0.04 0.00 0.54 -0.75 4.56 4.30 1sqqC1 TYR 55 HB2 -0.06 0.08 0.01 -0.04 3.06 3.05 1sqqC1 TYR 55 HB3 -0.12 -0.01 0.02 -0.04 2.98 2.82 1sqqC1 TYR 55 HD2 -0.72 -0.01 -0.09 -0.04 7.15 6.29 1sqqC1 TYR 55 HE2 -0.54 0.00 -0.12 -0.04 6.85 6.14 1sqqC1 THR 56 H -0.82 0.21 0.12 -0.55 8.28 7.24 1sqqC1 THR 56 HA -0.55 0.14 0.05 -0.75 4.39 3.28 1sqqC1 THR 56 HB -0.22 0.09 0.13 -0.04 4.32 4.29 1sqqC1 THR 56 HG23 -0.17 0.05 -0.12 -0.04 1.22 0.95 1sqqC1 SER 57 H -0.43 0.18 0.01 -0.55 8.46 7.67 1sqqC1 SER 57 HA -0.46 0.23 0.12 -0.75 4.49 3.63 1sqqC1 SER 57 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1sqqC1 SER 57 HB3 -0.38 0.08 -0.01 -0.04 3.93 3.58 1sqqC1 ASP 58 H -0.32 0.26 -0.34 -0.55 8.40 7.44 1sqqC1 ASP 58 HA -0.22 0.19 0.91 -0.75 4.63 4.76 1sqqC1 ASP 58 HB2 -0.14 0.06 -0.10 -0.04 2.71 2.48 1sqqC1 ASP 58 HB3 -0.16 -0.01 0.00 -0.04 2.70 2.49 1sqqC1 THR 59 H -0.25 0.15 0.21 -0.55 8.28 7.84 1sqqC1 THR 59 HA -0.57 0.12 0.16 -0.75 4.39 3.35 1sqqC1 THR 59 HB -0.15 -0.07 0.23 -0.04 4.32 4.29 1sqqC1 THR 59 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1sqqC1 THR 60 H -0.09 -0.02 0.02 -0.55 8.28 7.65 1sqqC1 THR 60 HA 0.01 0.12 0.62 -0.75 4.39 4.38 1sqqC1 THR 60 HB -0.01 0.03 0.13 -0.04 4.32 4.42 1sqqC1 THR 60 HG23 -0.05 -0.02 0.07 -0.04 1.22 1.17 1sqqC1 THR 61 H -0.09 0.18 0.14 -0.55 8.28 7.96 1sqqC1 THR 61 HA -0.01 0.04 0.05 -0.75 4.39 3.72 1sqqC1 THR 61 HB -0.09 0.04 0.08 -0.04 4.32 4.31 1sqqC1 THR 61 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.14 1sqqC1 ALA 62 H -0.08 0.33 -0.45 -0.55 8.40 7.66 1sqqC1 ALA 62 HA -0.19 0.15 0.29 -0.75 4.34 3.84 1sqqC1 ALA 62 HB3 -0.05 0.03 -0.07 -0.04 1.41 1.29 1sqqC1 PHE 63 H 0.33 0.20 0.05 -0.55 8.34 8.36 1sqqC1 PHE 63 HA 0.10 0.22 0.60 -0.75 4.62 4.79 1sqqC1 PHE 63 HB2 0.16 0.12 0.23 -0.04 3.15 3.63 1sqqC1 PHE 63 HB3 0.08 -0.07 0.14 -0.04 3.06 3.18 1sqqC1 PHE 63 HD2 0.07 0.12 -0.21 -0.04 7.28 7.22 1sqqC1 PHE 63 HE2 0.03 0.08 -0.17 -0.04 7.38 7.29 1sqqC1 PHE 63 HZ 0.06 -0.24 -0.04 -0.04 7.32 7.06 1sqqC1 SER 64 H 0.20 0.19 -0.25 -0.55 8.46 8.06 1sqqC1 SER 64 HA 0.17 -0.02 0.31 -0.75 4.49 4.19 1sqqC1 SER 64 HB2 0.09 0.04 0.10 -0.04 3.95 4.13 1sqqC1 SER 64 HB3 0.04 0.03 0.01 -0.04 3.93 3.96 1sqqC1 SER 65 H 0.05 0.53 -0.20 -0.55 8.46 8.29 1sqqC1 SER 65 HA 0.16 0.00 0.45 -0.75 4.49 4.35 1sqqC1 SER 65 HB2 0.05 0.13 0.06 -0.04 3.95 4.15 1sqqC1 SER 65 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 1sqqC1 VAL 66 H 0.05 0.50 0.11 -0.55 8.24 8.34 1sqqC1 VAL 66 HA 0.01 0.04 0.65 -0.75 4.13 4.08 1sqqC1 VAL 66 HB -0.22 0.16 0.23 -0.04 2.12 2.25 1sqqC1 VAL 66 HG13 -0.15 -0.02 -0.02 -0.04 0.97 0.73 1sqqC1 VAL 66 HG23 0.05 0.06 0.09 -0.04 0.95 1.11 1sqqC1 THR 67 H -0.06 0.44 -0.13 -0.55 8.28 7.98 1sqqC1 THR 67 HA -0.01 0.03 0.44 -0.75 4.39 4.10 1sqqC1 THR 67 HB -0.05 0.02 0.08 -0.04 4.32 4.33 1sqqC1 THR 67 HG23 0.10 0.03 0.09 -0.04 1.22 1.40 1sqqC1 HIS 68 H 0.14 0.65 0.11 -0.55 8.41 8.77 1sqqC1 HIS 68 HA 0.02 -0.06 0.54 -0.75 4.63 4.37 1sqqC1 HIS 68 HB2 0.02 0.06 0.22 -0.04 3.26 3.52 1sqqC1 HIS 68 HB3 0.01 0.20 0.26 -0.04 3.20 3.63 1sqqC1 HIS 68 HD2 0.04 0.15 0.06 -0.04 6.97 7.18 1sqqC1 HIS 68 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.67 1sqqC1 ILE 69 H -0.05 0.55 -0.36 -0.55 8.25 7.85 1sqqC1 ILE 69 HA -0.34 -0.05 0.33 -0.75 4.18 3.36 1sqqC1 ILE 69 HB -0.07 0.26 0.17 -0.04 1.89 2.21 1sqqC1 ILE 69 HG12 -0.09 -0.02 -0.00 -0.04 1.49 1.34 1sqqC1 ILE 69 HG13 -0.13 0.03 -0.01 -0.04 1.21 1.05 1sqqC1 ILE 69 HG23 -0.11 -0.04 -0.20 -0.04 0.93 0.54 1sqqC1 ILE 69 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 1sqqC1 CYS 70 H -0.02 0.42 -0.15 -0.55 8.50 8.20 1sqqC1 CYS 70 HA 0.08 -0.13 0.17 -0.75 4.58 3.95 1sqqC1 CYS 70 HB2 0.06 0.08 0.21 -0.04 2.97 3.28 1sqqC1 CYS 70 HB3 0.10 -0.07 0.10 -0.04 2.97 3.05 1sqqC1 ARG 71 H 0.05 0.73 -0.02 -0.55 8.46 8.66 1sqqC1 ARG 71 HA 0.05 -0.01 0.17 -0.75 4.34 3.79 1sqqC1 ARG 71 HB2 0.08 0.03 0.08 -0.04 1.90 2.05 1sqqC1 ARG 71 HB3 0.06 -0.06 -0.04 -0.04 1.80 1.72 1sqqC1 ARG 71 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.62 1sqqC1 ARG 71 HG3 0.07 0.09 -0.02 -0.04 1.67 1.77 1sqqC1 ARG 71 HD2 0.07 -0.02 -0.08 -0.04 3.22 3.16 1sqqC1 ARG 71 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1sqqC1 ASP 72 H 0.03 0.81 0.16 -0.55 8.40 8.85 1sqqC1 ASP 72 HA 0.05 0.06 0.48 -0.75 4.63 4.46 1sqqC1 ASP 72 HB2 0.23 0.13 0.19 -0.04 2.71 3.23 1sqqC1 ASP 72 HB3 0.13 -0.07 0.04 -0.04 2.70 2.76 1sqqC1 VAL 73 H -0.13 0.34 0.10 -0.55 8.24 8.00 1sqqC1 VAL 73 HA -0.12 -0.03 0.14 -0.75 4.13 3.36 1sqqC1 VAL 73 HB -0.35 0.13 0.23 -0.04 2.12 2.09 1sqqC1 VAL 73 HG13 -0.65 0.01 -0.07 -0.04 0.97 0.21 1sqqC1 VAL 73 HG23 -0.66 0.01 -0.08 -0.04 0.95 0.17 1sqqC1 ASN 74 H -0.04 0.09 0.17 -0.55 8.53 8.21 1sqqC1 ASN 74 HA -0.06 0.10 0.22 -0.75 4.76 4.27 1sqqC1 ASN 74 HB2 0.10 -0.00 0.06 -0.04 2.88 3.00 1sqqC1 ASN 74 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.79 1sqqC1 ASN 74 HD21 0.02 0.00 0.08 -0.04 7.03 7.09 1sqqC1 ASN 74 HD22 -0.02 0.02 0.08 -0.04 7.74 7.78 1sqqC1 TYR 75 H -0.29 0.15 0.19 -0.55 8.29 7.80 1sqqC1 TYR 75 HA -0.58 -0.03 0.37 -0.75 4.56 3.57 1sqqC1 TYR 75 HB2 -0.22 0.19 0.18 -0.04 3.06 3.16 1sqqC1 TYR 75 HB3 -0.44 -0.07 0.23 -0.04 2.98 2.66 1sqqC1 TYR 75 HD2 -0.18 0.02 -0.10 -0.04 7.15 6.85 1sqqC1 TYR 75 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 1sqqC1 GLY 76 H -0.09 0.64 -0.22 -0.55 8.43 8.21 1sqqC1 GLY 76 HA2 -0.14 0.02 0.42 -0.51 4.01 3.81 1sqqC1 GLY 76 HA3 -0.12 0.38 0.20 -0.51 4.01 3.96 1sqqC1 TRP 77 H 0.11 0.27 -0.04 -0.55 7.97 7.77 1sqqC1 TRP 77 HA -0.32 0.02 0.21 -0.75 4.62 3.78 1sqqC1 TRP 77 HB2 -0.04 -0.01 0.07 -0.04 3.23 3.21 1sqqC1 TRP 77 HB3 -0.06 0.20 0.20 -0.04 3.23 3.52 1sqqC1 TRP 77 HD1 -0.06 0.24 0.14 -0.04 7.22 7.51 1sqqC1 TRP 77 HE1 -0.10 -0.01 0.08 -0.04 10.20 10.13 1sqqC1 TRP 77 HE3 0.16 0.00 -0.27 -0.04 7.59 7.44 1sqqC1 TRP 77 HZ2 0.04 -0.01 0.03 -0.04 7.44 7.47 1sqqC1 TRP 77 HZ3 0.07 0.08 -0.04 -0.04 7.13 7.20 1sqqC1 TRP 77 HH2 0.04 0.01 0.01 -0.04 7.19 7.21 1sqqC1 ILE 78 H -1.26 0.11 -0.30 -0.55 8.25 6.25 1sqqC1 ILE 78 HA -0.09 0.05 0.28 -0.75 4.18 3.67 1sqqC1 ILE 78 HB -0.33 0.03 -0.01 -0.04 1.89 1.54 1sqqC1 ILE 78 HG12 -1.03 -0.03 0.06 -0.04 1.49 0.44 1sqqC1 ILE 78 HG13 -0.87 0.02 0.03 -0.04 1.21 0.35 1sqqC1 ILE 78 HG23 -0.45 -0.00 0.00 -0.04 0.93 0.44 1sqqC1 ILE 78 HD13 -0.34 0.00 0.05 -0.04 0.88 0.55 1sqqC1 ILE 79 H -0.27 0.34 -0.21 -0.55 8.25 7.56 1sqqC1 ILE 79 HA -0.10 -0.05 0.18 -0.75 4.18 3.46 1sqqC1 ILE 79 HB -0.12 0.20 0.18 -0.04 1.89 2.11 1sqqC1 ILE 79 HG12 -0.20 -0.03 0.07 -0.04 1.49 1.28 1sqqC1 ILE 79 HG13 -0.21 -0.12 0.04 -0.04 1.21 0.88 1sqqC1 ILE 79 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1sqqC1 ILE 79 HD13 -0.17 0.10 0.06 -0.04 0.88 0.82 1sqqC1 ARG 80 H -0.16 0.47 -0.31 -0.55 8.46 7.90 1sqqC1 ARG 80 HA -0.03 0.05 0.43 -0.75 4.34 4.03 1sqqC1 ARG 80 HB2 -0.18 0.05 -0.03 -0.04 1.90 1.70 1sqqC1 ARG 80 HB3 -0.54 0.06 0.08 -0.04 1.80 1.36 1sqqC1 ARG 80 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 1sqqC1 ARG 80 HG3 -0.14 0.02 -0.03 -0.04 1.67 1.49 1sqqC1 ARG 80 HD2 -0.13 0.02 -0.15 -0.04 3.22 2.92 1sqqC1 ARG 80 HD3 0.10 -0.08 -0.53 -0.04 3.22 2.67 1sqqC1 TYR 81 H -0.20 0.61 0.15 -0.55 8.29 8.29 1sqqC1 TYR 81 HA 0.14 -0.00 0.61 -0.75 4.56 4.55 1sqqC1 TYR 81 HB2 0.20 0.07 0.16 -0.04 3.06 3.45 1sqqC1 TYR 81 HB3 0.16 -0.02 0.17 -0.04 2.98 3.25 1sqqC1 TYR 81 HD2 0.25 0.00 -0.01 -0.04 7.15 7.35 1sqqC1 TYR 81 HE2 0.14 -0.02 -0.02 -0.04 6.85 6.91 1sqqC1 MET 82 H 0.11 0.81 -0.07 -0.55 8.47 8.77 1sqqC1 MET 82 HA 0.11 -0.02 0.45 -0.75 4.52 4.30 1sqqC1 MET 82 HB2 0.01 0.20 -0.04 -0.04 2.15 2.28 1sqqC1 MET 82 HB3 0.04 -0.04 -0.13 -0.04 2.03 1.86 1sqqC1 MET 82 HG2 0.04 -0.07 -0.04 -0.04 2.63 2.52 1sqqC1 MET 82 HG3 -0.00 0.05 -0.06 -0.04 2.56 2.50 1sqqC1 MET 82 HE3 -0.12 -0.01 -0.09 -0.04 2.10 1.83 1sqqC1 HIS 83 H 0.18 0.38 -0.40 -0.55 8.41 8.02 1sqqC1 HIS 83 HA 0.06 0.03 0.52 -0.75 4.63 4.48 1sqqC1 HIS 83 HB2 0.03 0.20 0.14 -0.04 3.26 3.58 1sqqC1 HIS 83 HB3 0.05 0.12 0.23 -0.04 3.20 3.55 1sqqC1 HIS 83 HD2 0.05 0.00 -0.05 -0.04 6.97 6.93 1sqqC1 HIS 83 HE1 0.00 0.05 0.07 -0.04 7.75 7.83 1sqqC1 ALA 84 H 0.20 0.47 -0.00 -0.55 8.40 8.53 1sqqC1 ALA 84 HA 0.11 0.02 0.11 -0.75 4.34 3.83 1sqqC1 ALA 84 HB3 0.23 0.02 0.12 -0.04 1.41 1.73 1sqqC1 ASN 85 H 0.19 0.64 0.02 -0.55 8.53 8.84 1sqqC1 ASN 85 HA 0.19 -0.01 0.59 -0.75 4.76 4.78 1sqqC1 ASN 85 HB2 0.16 0.18 0.10 -0.04 2.88 3.28 1sqqC1 ASN 85 HB3 0.16 -0.09 0.10 -0.04 2.79 2.92 1sqqC1 ASN 85 HD21 0.16 0.09 -0.09 -0.04 7.03 7.16 1sqqC1 ASN 85 HD22 0.20 -0.09 -0.05 -0.04 7.74 7.76 1sqqC1 GLY 86 H 0.09 0.36 -0.60 -0.55 8.43 7.73 1sqqC1 GLY 86 HA2 0.08 -0.06 0.42 -0.51 4.01 3.93 1sqqC1 GLY 86 HA3 0.04 0.21 0.36 -0.51 4.01 4.11 1sqqC1 ALA 87 H 0.01 0.54 -0.09 -0.55 8.40 8.31 1sqqC1 ALA 87 HA 0.04 0.00 0.30 -0.75 4.34 3.93 1sqqC1 ALA 87 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 1sqqC1 SER 88 H 0.16 0.31 -0.39 -0.55 8.46 8.00 1sqqC1 SER 88 HA 0.02 0.00 0.37 -0.75 4.49 4.14 1sqqC1 SER 88 HB2 0.32 0.13 0.16 -0.04 3.95 4.53 1sqqC1 SER 88 HB3 0.58 -0.01 -0.01 -0.04 3.93 4.45 1sqqC1 MET 89 H 0.21 0.78 0.13 -0.55 8.47 9.05 1sqqC1 MET 89 HA 0.22 -0.05 0.58 -0.75 4.52 4.52 1sqqC1 MET 89 HB2 0.12 0.15 0.24 -0.04 2.15 2.62 1sqqC1 MET 89 HB3 0.09 -0.05 0.02 -0.04 2.03 2.05 1sqqC1 MET 89 HG2 0.13 0.09 -0.03 -0.04 2.63 2.77 1sqqC1 MET 89 HG3 0.09 -0.01 0.01 -0.04 2.56 2.62 1sqqC1 MET 89 HE3 0.13 -0.01 0.04 -0.04 2.10 2.22 1sqqC1 PHE 90 H 0.19 1.00 -0.06 -0.55 8.34 8.92 1sqqC1 PHE 90 HA -0.11 -0.05 0.41 -0.75 4.62 4.11 1sqqC1 PHE 90 HB2 -0.12 0.15 0.07 -0.04 3.15 3.21 1sqqC1 PHE 90 HB3 -0.25 0.16 0.12 -0.04 3.06 3.05 1sqqC1 PHE 90 HD2 -0.27 -0.03 -0.02 -0.04 7.28 6.92 1sqqC1 PHE 90 HE2 -0.21 -0.00 -0.03 -0.04 7.38 7.10 1sqqC1 PHE 90 HZ -0.18 -0.00 -0.02 -0.04 7.32 7.08 1sqqC1 PHE 91 H 0.13 0.38 -0.21 -0.55 8.34 8.08 1sqqC1 PHE 91 HA -0.43 0.01 0.37 -0.75 4.62 3.81 1sqqC1 PHE 91 HB2 -0.74 0.08 0.22 -0.04 3.15 2.67 1sqqC1 PHE 91 HB3 -0.81 -0.06 0.05 -0.04 3.06 2.19 1sqqC1 PHE 91 HD2 -1.04 0.23 0.08 -0.04 7.28 6.51 1sqqC1 PHE 91 HE2 -0.47 0.02 -0.04 -0.04 7.38 6.86 1sqqC1 PHE 91 HZ -0.30 -0.04 -0.19 -0.04 7.32 6.75 1sqqC1 ILE 92 H 0.36 0.66 0.02 -0.55 8.25 8.75 1sqqC1 ILE 92 HA 0.46 -0.02 0.50 -0.75 4.18 4.37 1sqqC1 ILE 92 HB 0.27 0.17 0.24 -0.04 1.89 2.53 1sqqC1 ILE 92 HG12 0.61 0.07 0.03 -0.04 1.49 2.16 1sqqC1 ILE 92 HG13 0.20 -0.02 0.01 -0.04 1.21 1.36 1sqqC1 ILE 92 HG23 0.16 -0.02 -0.07 -0.04 0.93 0.96 1sqqC1 ILE 92 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1sqqC1 CYS 93 H 0.13 0.53 -0.24 -0.55 8.50 8.37 1sqqC1 CYS 93 HA 0.12 -0.04 0.15 -0.75 4.58 4.06 1sqqC1 CYS 93 HB2 0.05 0.20 0.16 -0.04 2.97 3.34 1sqqC1 CYS 93 HB3 0.16 -0.05 0.03 -0.04 2.97 3.08 1sqqC1 LEU 94 H -0.09 0.57 -0.01 -0.55 8.37 8.30 1sqqC1 LEU 94 HA -0.07 -0.02 0.31 -0.75 4.35 3.82 1sqqC1 LEU 94 HB2 -0.52 0.13 0.20 -0.04 1.64 1.41 1sqqC1 LEU 94 HB3 -0.39 -0.00 0.02 -0.04 1.64 1.23 1sqqC1 LEU 94 HG -0.42 -0.02 0.03 -0.04 1.64 1.18 1sqqC1 LEU 94 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 1sqqC1 LEU 94 HD23 -1.19 0.03 -0.09 -0.04 0.89 -0.39 1sqqC1 TYR 95 H 0.05 0.42 -0.44 -0.55 8.29 7.77 1sqqC1 TYR 95 HA 0.04 0.01 0.11 -0.75 4.56 3.96 1sqqC1 TYR 95 HB2 0.18 0.11 0.25 -0.04 3.06 3.55 1sqqC1 TYR 95 HB3 0.09 -0.06 0.08 -0.04 2.98 3.05 1sqqC1 TYR 95 HD2 0.32 -0.06 -0.07 -0.04 7.15 7.30 1sqqC1 TYR 95 HE2 0.13 -0.05 0.01 -0.04 6.85 6.90 1sqqC1 MET 96 H 0.10 0.44 0.17 -0.55 8.47 8.63 1sqqC1 MET 96 HA 0.12 -0.05 0.55 -0.75 4.52 4.38 1sqqC1 MET 96 HB2 -0.50 0.26 0.14 -0.04 2.15 2.01 1sqqC1 MET 96 HB3 -1.13 -0.06 -0.05 -0.04 2.03 0.75 1sqqC1 MET 96 HG2 -0.78 -0.00 -0.04 -0.04 2.63 1.77 1sqqC1 MET 96 HG3 -0.87 -0.07 0.02 -0.04 2.56 1.60 1sqqC1 MET 96 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.14 1sqqC1 HIS 97 H 0.15 0.46 -0.52 -0.55 8.41 7.95 1sqqC1 HIS 97 HA 0.12 -0.01 0.24 -0.75 4.63 4.22 1sqqC1 HIS 97 HB2 0.17 0.02 -0.02 -0.04 3.26 3.39 1sqqC1 HIS 97 HB3 0.06 0.15 0.13 -0.04 3.20 3.49 1sqqC1 HIS 97 HD2 0.03 0.04 -0.14 -0.04 6.97 6.86 1sqqC1 HIS 97 HE1 0.12 -0.04 -0.05 -0.04 7.75 7.74 1sqqC1 VAL 98 H 0.19 0.77 0.20 -0.55 8.24 8.85 1sqqC1 VAL 98 HA 0.17 0.02 0.54 -0.75 4.13 4.11 1sqqC1 VAL 98 HB 0.15 0.10 0.18 -0.04 2.12 2.51 1sqqC1 VAL 98 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 1sqqC1 VAL 98 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1sqqC1 GLY 99 H 0.11 0.78 -0.05 -0.55 8.43 8.73 1sqqC1 GLY 99 HA2 0.11 0.00 0.34 -0.51 4.01 3.95 1sqqC1 GLY 99 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 1sqqC1 ARG 100 H 0.03 0.64 -0.18 -0.55 8.46 8.40 1sqqC1 ARG 100 HA -0.15 -0.08 0.18 -0.75 4.34 3.53 1sqqC1 ARG 100 HB2 0.13 0.04 0.17 -0.04 1.90 2.21 1sqqC1 ARG 100 HB3 -0.06 0.18 0.17 -0.04 1.80 2.05 1sqqC1 ARG 100 HG2 -0.14 -0.13 0.01 -0.04 1.67 1.36 1sqqC1 ARG 100 HG3 -0.29 0.03 -0.06 -0.04 1.67 1.31 1sqqC1 ARG 100 HD2 -0.75 -0.12 -0.24 -0.04 3.22 2.07 1sqqC1 ARG 100 HD3 -1.59 -0.02 -0.17 -0.04 3.22 1.39 1sqqC1 GLY 101 H 0.08 0.43 -0.40 -0.55 8.43 8.00 1sqqC1 GLY 101 HA2 0.04 -0.10 0.33 -0.51 4.01 3.76 1sqqC1 GLY 101 HA3 0.31 0.10 0.29 -0.51 4.01 4.20 1sqqC1 LEU 102 H 0.16 0.59 -0.10 -0.55 8.37 8.47 1sqqC1 LEU 102 HA 0.13 0.07 0.61 -0.75 4.35 4.40 1sqqC1 LEU 102 HB2 0.19 0.14 0.18 -0.04 1.64 2.11 1sqqC1 LEU 102 HB3 0.20 -0.03 0.01 -0.04 1.64 1.78 1sqqC1 LEU 102 HG -0.03 -0.02 0.01 -0.04 1.64 1.56 1sqqC1 LEU 102 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 1sqqC1 LEU 102 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 1sqqC1 TYR 103 H -0.13 0.57 0.04 -0.55 8.29 8.22 1sqqC1 TYR 103 HA -0.78 0.05 0.32 -0.75 4.56 3.39 1sqqC1 TYR 103 HB2 -1.41 0.04 0.08 -0.04 3.06 1.72 1sqqC1 TYR 103 HB3 -0.95 0.05 0.09 -0.04 2.98 2.14 1sqqC1 TYR 103 HD2 -2.56 0.03 -0.09 -0.04 7.15 4.49 1sqqC1 TYR 103 HE2 -0.48 0.00 -0.02 -0.04 6.85 6.31 1sqqC1 TYR 104 H -0.02 0.44 -0.26 -0.55 8.29 7.90 1sqqC1 TYR 104 HA -0.11 -0.06 0.35 -0.75 4.56 3.99 1sqqC1 TYR 104 HB2 -0.03 0.17 0.05 -0.04 3.06 3.21 1sqqC1 TYR 104 HB3 0.14 -0.04 0.01 -0.04 2.98 3.06 1sqqC1 TYR 104 HD2 -0.02 0.18 0.05 -0.04 7.15 7.32 1sqqC1 TYR 104 HE2 -0.06 0.03 0.06 -0.04 6.85 6.84 1sqqC1 GLY 105 H -0.14 0.32 -0.55 -0.55 8.43 7.51 1sqqC1 GLY 105 HA2 -0.94 0.11 0.26 -0.51 4.01 2.93 1sqqC1 GLY 105 HA3 -0.48 0.24 0.32 -0.51 4.01 3.59 1sqqC1 SER 106 H -0.24 0.15 -0.27 -0.55 8.46 7.55 1sqqC1 SER 106 HA -0.49 0.01 0.23 -0.75 4.49 3.49 1sqqC1 SER 106 HB2 -0.03 0.03 0.15 -0.04 3.95 4.06 1sqqC1 SER 106 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 1sqqC1 TYR 107 H -0.77 0.25 -0.50 -0.55 8.29 6.72 1sqqC1 TYR 107 HA -0.34 -0.01 0.11 -0.75 4.56 3.57 1sqqC1 TYR 107 HB2 -1.81 0.00 0.00 -0.04 3.06 1.22 1sqqC1 TYR 107 HB3 -2.57 -0.03 -0.04 -0.04 2.98 0.31 1sqqC1 TYR 107 HD2 -0.52 0.03 -0.20 -0.04 7.15 6.42 1sqqC1 TYR 107 HE2 -0.24 0.11 -0.01 -0.04 6.85 6.67 1sqqC1 THR 108 H -0.65 0.27 -0.70 -0.55 8.28 6.65 1sqqC1 THR 108 HA -0.17 0.08 0.41 -0.75 4.39 3.95 1sqqC1 THR 108 HB -0.26 -0.06 0.01 -0.04 4.32 3.97 1sqqC1 THR 108 HG23 -0.67 0.05 0.03 -0.04 1.22 0.59 1sqqC1 PHE 109 H -0.36 0.22 0.02 -0.55 8.34 7.66 1sqqC1 PHE 109 HA 0.01 0.04 0.59 -0.75 4.62 4.51 1sqqC1 PHE 109 HB2 0.09 0.09 0.16 -0.04 3.15 3.44 1sqqC1 PHE 109 HB3 0.07 -0.13 0.06 -0.04 3.06 3.02 1sqqC1 PHE 109 HD2 0.04 -0.03 0.07 -0.04 7.28 7.31 1sqqC1 PHE 109 HE2 0.05 -0.11 0.05 -0.04 7.38 7.34 1sqqC1 PHE 109 HZ 0.05 0.06 -0.11 -0.04 7.32 7.28 1sqqC1 LEU 110 H 0.12 0.29 0.01 -0.55 8.37 8.24 1sqqC1 LEU 110 HA 0.19 0.22 0.00 -0.75 4.35 4.01 1sqqC1 LEU 110 HB2 0.04 -0.09 0.12 -0.04 1.64 1.66 1sqqC1 LEU 110 HB3 0.09 0.00 0.04 -0.04 1.64 1.74 1sqqC1 LEU 110 HG 0.04 0.05 0.15 -0.04 1.64 1.84 1sqqC1 LEU 110 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1sqqC1 LEU 110 HD23 0.03 0.03 0.06 -0.04 0.89 0.96 1sqqC1 GLU 111 H -0.05 0.11 -0.08 -0.55 8.60 8.03 1sqqC1 GLU 111 HA -0.14 0.06 0.31 -0.75 4.29 3.77 1sqqC1 GLU 111 HB2 -0.70 0.00 0.11 -0.04 2.09 1.46 1sqqC1 GLU 111 HB3 -1.31 0.03 0.04 -0.04 1.99 0.71 1sqqC1 GLU 111 HG2 -0.57 0.03 0.03 -0.04 2.34 1.79 1sqqC1 GLU 111 HG3 -0.23 -0.03 0.03 -0.04 2.34 2.07 1sqqC1 THR 112 H 0.03 0.11 -0.19 -0.55 8.28 7.67 1sqqC1 THR 112 HA 0.14 0.05 0.30 -0.75 4.39 4.12 1sqqC1 THR 112 HB 0.26 0.14 0.08 -0.04 4.32 4.76 1sqqC1 THR 112 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1sqqC1 TRP 113 H 0.41 0.60 -0.23 -0.55 7.97 8.21 1sqqC1 TRP 113 HA 0.18 -0.05 0.25 -0.75 4.62 4.25 1sqqC1 TRP 113 HB2 0.16 -0.04 -0.01 -0.04 3.23 3.30 1sqqC1 TRP 113 HB3 0.11 0.19 0.06 -0.04 3.23 3.55 1sqqC1 TRP 113 HD1 0.07 0.02 -0.11 -0.04 7.22 7.16 1sqqC1 TRP 113 HE1 0.01 0.46 -0.16 -0.04 10.20 10.48 1sqqC1 TRP 113 HE3 0.13 -0.02 -0.11 -0.04 7.59 7.55 1sqqC1 TRP 113 HZ2 -0.03 0.01 0.03 -0.04 7.44 7.40 1sqqC1 TRP 113 HZ3 0.08 -0.05 -0.07 -0.04 7.13 7.05 1sqqC1 TRP 113 HH2 0.03 0.01 -0.05 -0.04 7.19 7.14 1sqqC1 ASN 114 H 0.26 0.86 0.06 -0.55 8.53 9.16 1sqqC1 ASN 114 HA -0.07 -0.04 0.47 -0.75 4.76 4.37 1sqqC1 ASN 114 HB2 0.06 0.06 0.17 -0.04 2.88 3.14 1sqqC1 ASN 114 HB3 0.04 -0.08 0.02 -0.04 2.79 2.73 1sqqC1 ASN 114 HD21 0.12 0.04 0.01 -0.04 7.03 7.16 1sqqC1 ASN 114 HD22 0.07 -0.06 -0.02 -0.04 7.74 7.68 1sqqC1 ILE 115 H 0.08 0.94 0.04 -0.55 8.25 8.77 1sqqC1 ILE 115 HA 0.05 -0.05 0.52 -0.75 4.18 3.96 1sqqC1 ILE 115 HB 0.36 0.17 0.15 -0.04 1.89 2.53 1sqqC1 ILE 115 HG12 0.07 0.20 0.01 -0.04 1.49 1.73 1sqqC1 ILE 115 HG13 0.40 -0.04 -0.16 -0.04 1.21 1.38 1sqqC1 ILE 115 HG23 0.16 -0.06 0.01 -0.04 0.93 1.01 1sqqC1 ILE 115 HD13 0.18 -0.02 -0.03 -0.04 0.88 0.96 1sqqC1 GLY 116 H 0.09 0.55 -0.22 -0.55 8.43 8.30 1sqqC1 GLY 116 HA2 -0.36 -0.08 0.17 -0.51 4.01 3.23 1sqqC1 GLY 116 HA3 -0.15 0.07 0.34 -0.51 4.01 3.76 1sqqC1 VAL 117 H -0.32 0.55 -0.01 -0.55 8.24 7.91 1sqqC1 VAL 117 HA -0.24 -0.03 0.44 -0.75 4.13 3.54 1sqqC1 VAL 117 HB -0.16 0.19 0.20 -0.04 2.12 2.31 1sqqC1 VAL 117 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.75 1sqqC1 VAL 117 HG23 -0.47 0.02 -0.07 -0.04 0.95 0.39 1sqqC1 ILE 118 H -0.08 0.64 -0.01 -0.55 8.25 8.26 1sqqC1 ILE 118 HA -0.03 -0.05 0.40 -0.75 4.18 3.75 1sqqC1 ILE 118 HB -0.01 0.17 0.22 -0.04 1.89 2.23 1sqqC1 ILE 118 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1sqqC1 ILE 118 HG13 -0.01 0.04 0.07 -0.04 1.21 1.27 1sqqC1 ILE 118 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1sqqC1 ILE 118 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1sqqC1 LEU 119 H -0.11 0.65 -0.18 -0.55 8.37 8.18 1sqqC1 LEU 119 HA -0.08 -0.04 0.38 -0.75 4.35 3.85 1sqqC1 LEU 119 HB2 -0.20 0.23 0.12 -0.04 1.64 1.74 1sqqC1 LEU 119 HB3 -0.14 -0.08 0.01 -0.04 1.64 1.39 1sqqC1 LEU 119 HG -0.08 -0.03 -0.06 -0.04 1.64 1.42 1sqqC1 LEU 119 HD13 -0.34 0.01 -0.28 -0.04 0.93 0.27 1sqqC1 LEU 119 HD23 -0.06 -0.04 -0.06 -0.04 0.89 0.70 1sqqC1 LEU 120 H -0.13 0.52 -0.05 -0.55 8.37 8.16 1sqqC1 LEU 120 HA -0.17 -0.03 0.51 -0.75 4.35 3.91 1sqqC1 LEU 120 HB2 -0.10 -0.01 0.13 -0.04 1.64 1.62 1sqqC1 LEU 120 HB3 -0.08 0.14 0.26 -0.04 1.64 1.92 1sqqC1 LEU 120 HG 0.06 -0.01 -0.21 -0.04 1.64 1.44 1sqqC1 LEU 120 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1sqqC1 LEU 120 HD23 0.09 -0.00 0.01 -0.04 0.89 0.95 1sqqC1 LEU 121 H -0.04 0.67 0.07 -0.55 8.37 8.53 1sqqC1 LEU 121 HA 0.02 -0.03 0.46 -0.75 4.35 4.05 1sqqC1 LEU 121 HB2 -0.02 0.14 0.15 -0.04 1.64 1.87 1sqqC1 LEU 121 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.58 1sqqC1 LEU 121 HG 0.01 0.02 0.02 -0.04 1.64 1.66 1sqqC1 LEU 121 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1sqqC1 LEU 121 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1sqqC1 THR 122 H -0.05 0.49 -0.28 -0.55 8.28 7.89 1sqqC1 THR 122 HA -0.02 0.06 0.58 -0.75 4.39 4.26 1sqqC1 THR 122 HB -0.03 -0.06 -0.02 -0.04 4.32 4.16 1sqqC1 THR 122 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1sqqC1 VAL 123 H -0.15 0.74 0.09 -0.55 8.24 8.37 1sqqC1 VAL 123 HA -0.25 0.03 0.61 -0.75 4.13 3.77 1sqqC1 VAL 123 HB -0.43 0.02 0.14 -0.04 2.12 1.81 1sqqC1 VAL 123 HG13 -0.54 0.05 0.13 -0.04 0.97 0.57 1sqqC1 VAL 123 HG23 -1.39 -0.02 -0.00 -0.04 0.95 -0.51 1sqqC1 MET 124 H -0.01 0.62 -0.14 -0.55 8.47 8.40 1sqqC1 MET 124 HA 0.54 -0.03 0.28 -0.75 4.52 4.55 1sqqC1 MET 124 HB2 0.14 0.18 0.15 -0.04 2.15 2.58 1sqqC1 MET 124 HB3 0.24 -0.01 -0.02 -0.04 2.03 2.20 1sqqC1 MET 124 HG2 0.70 -0.06 -0.01 -0.04 2.63 3.22 1sqqC1 MET 124 HG3 0.46 -0.01 0.02 -0.04 2.56 2.99 1sqqC1 MET 124 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 1sqqC1 ALA 125 H 0.05 0.52 -0.13 -0.55 8.40 8.30 1sqqC1 ALA 125 HA 0.10 -0.03 0.18 -0.75 4.34 3.83 1sqqC1 ALA 125 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1sqqC1 THR 126 H 0.04 0.39 -0.55 -0.55 8.28 7.61 1sqqC1 THR 126 HA 0.11 -0.02 0.28 -0.75 4.39 4.01 1sqqC1 THR 126 HB -0.05 0.22 0.22 -0.04 4.32 4.67 1sqqC1 THR 126 HG23 -0.10 -0.02 -0.07 -0.04 1.22 1.00 1sqqC1 ALA 127 H 0.16 0.55 0.05 -0.55 8.40 8.62 1sqqC1 ALA 127 HA 0.20 0.01 0.29 -0.75 4.34 4.09 1sqqC1 ALA 127 HB3 0.14 0.01 0.12 -0.04 1.41 1.63 1sqqC1 PHE 128 H 0.40 0.62 -0.06 -0.55 8.34 8.74 1sqqC1 PHE 128 HA 0.14 -0.03 0.45 -0.75 4.62 4.42 1sqqC1 PHE 128 HB2 -0.19 -0.06 -0.00 -0.04 3.15 2.86 1sqqC1 PHE 128 HB3 -0.04 0.17 -0.01 -0.04 3.06 3.14 1sqqC1 PHE 128 HD2 -0.17 0.03 -0.06 -0.04 7.28 7.03 1sqqC1 PHE 128 HE2 -0.07 -0.00 -0.13 -0.04 7.38 7.14 1sqqC1 PHE 128 HZ 0.11 0.00 -0.08 -0.04 7.32 7.32 1sqqC1 MET 129 H -0.02 0.51 -0.12 -0.55 8.47 8.30 1sqqC1 MET 129 HA -0.71 0.00 0.64 -0.75 4.52 3.71 1sqqC1 MET 129 HB2 -0.08 0.21 0.17 -0.04 2.15 2.41 1sqqC1 MET 129 HB3 -0.13 -0.03 -0.04 -0.04 2.03 1.79 1sqqC1 MET 129 HG2 -1.59 -0.08 0.08 -0.04 2.63 1.00 1sqqC1 MET 129 HG3 -1.14 -0.02 0.04 -0.04 2.56 1.40 1sqqC1 MET 129 HE3 -0.40 -0.01 -0.02 -0.04 2.10 1.64 1sqqC1 GLY 130 H -0.06 0.55 -0.06 -0.55 8.43 8.31 1sqqC1 GLY 130 HA2 -1.07 0.00 0.46 -0.51 4.01 2.89 1sqqC1 GLY 130 HA3 -0.25 0.03 0.34 -0.51 4.01 3.62 1sqqC1 TYR 131 H 0.12 0.45 -0.24 -0.55 8.29 8.06 1sqqC1 TYR 131 HA 0.01 0.01 0.03 -0.75 4.56 3.86 1sqqC1 TYR 131 HB2 0.09 0.09 0.09 -0.04 3.06 3.28 1sqqC1 TYR 131 HB3 0.04 0.08 0.03 -0.04 2.98 3.10 1sqqC1 TYR 131 HD2 0.06 0.06 -0.13 -0.04 7.15 7.09 1sqqC1 TYR 131 HE2 0.05 -0.06 -0.12 -0.04 6.85 6.68 1sqqC1 VAL 132 H 0.04 0.31 -0.33 -0.55 8.24 7.70 1sqqC1 VAL 132 HA 0.13 -0.04 0.54 -0.75 4.13 4.01 1sqqC1 VAL 132 HB 0.31 0.13 0.16 -0.04 2.12 2.68 1sqqC1 VAL 132 HG13 0.33 -0.01 -0.04 -0.04 0.97 1.21 1sqqC1 VAL 132 HG23 0.13 0.06 0.12 -0.04 0.95 1.22 1sqqC1 LEU 133 H -0.01 0.42 -0.23 -0.55 8.37 8.00 1sqqC1 LEU 133 HA 0.11 -0.06 -0.01 -0.75 4.35 3.63 1sqqC1 LEU 133 HB2 -0.20 0.18 0.15 -0.04 1.64 1.74 1sqqC1 LEU 133 HB3 -0.41 -0.10 -0.01 -0.04 1.64 1.08 1sqqC1 LEU 133 HG -0.11 0.24 0.13 -0.04 1.64 1.86 1sqqC1 LEU 133 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1sqqC1 LEU 133 HD23 0.22 -0.06 -0.02 -0.04 0.89 0.98 1sqqC1 PRO 134 HA 0.07 0.09 0.35 -0.51 4.44 4.44 1sqqC1 PRO 134 HB2 -0.16 0.02 -0.00 -0.04 2.28 2.10 1sqqC1 PRO 134 HB3 -0.16 -0.01 0.09 -0.04 2.02 1.90 1sqqC1 PRO 134 HG2 -0.25 0.01 0.01 -0.04 2.03 1.76 1sqqC1 PRO 134 HG3 -0.15 0.02 0.02 -0.04 2.03 1.88 1sqqC1 PRO 134 HD2 -0.13 0.25 -0.25 -0.04 3.68 3.51 1sqqC1 PRO 134 HD3 -0.13 0.20 -0.02 -0.04 3.65 3.66 1sqqC1 TRP 135 H 0.25 0.52 -0.09 -0.55 7.97 8.11 1sqqC1 TRP 135 HA 0.08 0.06 0.35 -0.75 4.62 4.36 1sqqC1 TRP 135 HB2 0.09 0.12 -0.23 -0.04 3.23 3.17 1sqqC1 TRP 135 HB3 0.16 -0.04 0.07 -0.04 3.23 3.38 1sqqC1 TRP 135 HD1 0.03 0.03 0.15 -0.04 7.22 7.39 1sqqC1 TRP 135 HE1 -0.03 -0.02 0.02 -0.04 10.20 10.13 1sqqC1 TRP 135 HE3 0.03 0.22 -0.05 -0.04 7.59 7.75 1sqqC1 TRP 135 HZ2 0.09 -0.07 -0.15 -0.04 7.44 7.27 1sqqC1 TRP 135 HZ3 -0.12 0.02 -0.11 -0.04 7.13 6.88 1sqqC1 TRP 135 HH2 -0.05 -0.05 -0.26 -0.04 7.19 6.78 1sqqC1 GLY 136 H 0.14 0.05 -0.14 -0.55 8.43 7.93 1sqqC1 GLY 136 HA2 0.19 0.19 0.65 -0.51 4.01 4.52 1sqqC1 GLY 136 HA3 0.19 0.20 0.40 -0.51 4.01 4.29 1sqqC1 GLN 137 H 0.09 0.74 0.21 -0.55 8.47 8.96 1sqqC1 GLN 137 HA 0.11 -0.05 0.35 -0.75 4.36 4.02 1sqqC1 GLN 137 HB2 0.11 0.47 0.29 -0.04 2.15 2.97 1sqqC1 GLN 137 HB3 0.18 -0.09 0.08 -0.04 2.02 2.14 1sqqC1 GLN 137 HG2 0.02 0.06 -0.09 -0.04 2.40 2.34 1sqqC1 GLN 137 HG3 0.05 0.06 0.09 -0.04 2.39 2.55 1sqqC1 GLN 137 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1sqqC1 GLN 137 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1sqqC1 MET 138 H 0.14 0.17 -0.29 -0.55 8.47 7.93 1sqqC1 MET 138 HA 0.20 0.03 0.29 -0.75 4.52 4.28 1sqqC1 MET 138 HB2 0.25 0.01 -0.01 -0.04 2.15 2.35 1sqqC1 MET 138 HB3 0.44 0.05 -0.08 -0.04 2.03 2.40 1sqqC1 MET 138 HG2 0.08 -0.04 -0.08 -0.04 2.63 2.54 1sqqC1 MET 138 HG3 0.13 0.07 -0.04 -0.04 2.56 2.68 1sqqC1 MET 138 HE3 -0.19 0.02 -0.07 -0.04 2.10 1.82 1sqqC1 SER 139 H 0.05 0.07 -0.14 -0.55 8.46 7.89 1sqqC1 SER 139 HA 0.12 0.08 0.37 -0.75 4.49 4.30 1sqqC1 SER 139 HB2 -0.01 0.21 0.18 -0.04 3.95 4.29 1sqqC1 SER 139 HB3 0.11 0.26 0.27 -0.04 3.93 4.52 1sqqC1 PHE 140 H -0.08 0.54 -0.26 -0.55 8.34 7.99 1sqqC1 PHE 140 HA -0.53 0.01 0.32 -0.75 4.62 3.66 1sqqC1 PHE 140 HB2 -1.04 0.01 0.01 -0.04 3.15 2.08 1sqqC1 PHE 140 HB3 -0.72 0.11 0.03 -0.04 3.06 2.44 1sqqC1 PHE 140 HD2 -2.14 0.02 -0.19 -0.04 7.28 4.93 1sqqC1 PHE 140 HE2 -0.82 0.06 -0.06 -0.04 7.38 6.52 1sqqC1 PHE 140 HZ -0.46 0.03 0.07 -0.04 7.32 6.91 1sqqC1 TRP 141 H 0.21 0.41 -0.13 -0.55 7.97 7.92 1sqqC1 TRP 141 HA 0.03 0.04 0.34 -0.75 4.62 4.29 1sqqC1 TRP 141 HB2 0.03 0.14 0.13 -0.04 3.23 3.48 1sqqC1 TRP 141 HB3 0.03 -0.01 -0.01 -0.04 3.23 3.20 1sqqC1 TRP 141 HD1 -0.01 0.08 0.11 -0.04 7.22 7.35 1sqqC1 TRP 141 HE1 -0.14 0.20 0.06 -0.04 10.20 10.28 1sqqC1 TRP 141 HE3 0.08 -0.04 0.04 -0.04 7.59 7.63 1sqqC1 TRP 141 HZ2 -0.08 -0.02 -0.49 -0.04 7.44 6.81 1sqqC1 TRP 141 HZ3 0.09 -0.00 -0.01 -0.04 7.13 7.16 1sqqC1 TRP 141 HH2 0.05 0.10 -0.08 -0.04 7.19 7.21 1sqqC1 GLY 142 H 0.20 0.11 0.09 -0.55 8.43 8.29 1sqqC1 GLY 142 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1sqqC1 GLY 142 HA3 0.15 0.21 0.17 -0.51 4.01 4.03 1sqqC1 ALA 143 H 0.04 0.58 -0.26 -0.55 8.40 8.22 1sqqC1 ALA 143 HA 0.18 -0.05 0.19 -0.75 4.34 3.91 1sqqC1 ALA 143 HB3 -0.12 0.04 0.15 -0.04 1.41 1.44 1sqqC1 THR 144 H -0.24 0.56 -0.17 -0.55 8.28 7.88 1sqqC1 THR 144 HA -0.08 -0.10 0.29 -0.75 4.39 3.75 1sqqC1 THR 144 HB -0.13 0.05 0.26 -0.04 4.32 4.46 1sqqC1 THR 144 HG23 0.08 -0.02 -0.04 -0.04 1.22 1.20 1sqqC1 VAL 145 H 0.18 0.85 0.06 -0.55 8.24 8.78 1sqqC1 VAL 145 HA 0.20 -0.03 0.16 -0.75 4.13 3.71 1sqqC1 VAL 145 HB 0.19 0.23 0.26 -0.04 2.12 2.76 1sqqC1 VAL 145 HG13 0.21 -0.02 -0.04 -0.04 0.97 1.08 1sqqC1 VAL 145 HG23 0.22 -0.03 0.03 -0.04 0.95 1.13 1sqqC1 ILE 146 H 0.17 0.54 -0.22 -0.55 8.25 8.18 1sqqC1 ILE 146 HA 0.04 0.04 0.13 -0.75 4.18 3.63 1sqqC1 ILE 146 HB 0.29 0.07 -0.01 -0.04 1.89 2.19 1sqqC1 ILE 146 HG12 0.06 0.17 0.01 -0.04 1.49 1.70 1sqqC1 ILE 146 HG13 -0.10 -0.07 -0.07 -0.04 1.21 0.92 1sqqC1 ILE 146 HG23 -0.47 -0.02 -0.13 -0.04 0.93 0.27 1sqqC1 ILE 146 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.69 1sqqC1 THR 147 H 0.27 0.52 0.03 -0.55 8.28 8.54 1sqqC1 THR 147 HA 0.11 -0.02 0.37 -0.75 4.39 4.09 1sqqC1 THR 147 HB 0.16 -0.07 0.01 -0.04 4.32 4.38 1sqqC1 THR 147 HG23 0.46 -0.01 0.05 -0.04 1.22 1.67 1sqqC1 ASN 148 H 0.25 0.51 -0.19 -0.55 8.53 8.56 1sqqC1 ASN 148 HA 0.10 -0.09 0.21 -0.75 4.76 4.22 1sqqC1 ASN 148 HB2 0.19 0.30 0.08 -0.04 2.88 3.41 1sqqC1 ASN 148 HB3 0.14 -0.05 -0.05 -0.04 2.79 2.79 1sqqC1 ASN 148 HD21 0.26 -0.11 -0.03 -0.04 7.03 7.10 1sqqC1 ASN 148 HD22 0.25 0.21 -0.21 -0.04 7.74 7.95 1sqqC1 LEU 149 H 0.04 0.43 -0.34 -0.55 8.37 7.96 1sqqC1 LEU 149 HA 0.01 -0.02 0.42 -0.75 4.35 4.00 1sqqC1 LEU 149 HB2 -0.03 0.12 0.16 -0.04 1.64 1.84 1sqqC1 LEU 149 HB3 -0.02 -0.13 0.09 -0.04 1.64 1.54 1sqqC1 LEU 149 HG 0.01 0.25 0.15 -0.04 1.64 2.02 1sqqC1 LEU 149 HD13 -0.04 -0.04 0.01 -0.04 0.93 0.83 1sqqC1 LEU 149 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1sqqC1 LEU 150 H -0.07 0.66 -0.01 -0.55 8.37 8.41 1sqqC1 LEU 150 HA -0.05 -0.05 0.27 -0.75 4.35 3.76 1sqqC1 LEU 150 HB2 -0.16 0.02 0.01 -0.04 1.64 1.47 1sqqC1 LEU 150 HB3 -0.08 -0.08 0.06 -0.04 1.64 1.50 1sqqC1 LEU 150 HG -0.08 0.24 0.15 -0.04 1.64 1.91 1sqqC1 LEU 150 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.74 1sqqC1 LEU 150 HD23 -0.05 -0.03 -0.00 -0.04 0.89 0.77 1sqqC1 SER 151 H -0.09 0.45 -0.32 -0.55 8.46 7.95 1sqqC1 SER 151 HA -0.06 0.00 0.15 -0.75 4.49 3.83 1sqqC1 SER 151 HB2 -0.08 -0.07 0.07 -0.04 3.95 3.84 1sqqC1 SER 151 HB3 -0.00 0.30 0.09 -0.04 3.93 4.28 1sqqC1 ALA 152 H -0.02 0.68 -0.24 -0.55 8.40 8.27 1sqqC1 ALA 152 HA 0.00 0.04 0.62 -0.75 4.34 4.25 1sqqC1 ALA 152 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27 1sqqC1 ILE 153 H -0.02 0.25 -0.12 -0.55 8.25 7.80 1sqqC1 ILE 153 HA -0.01 0.04 0.60 -0.75 4.18 4.06 1sqqC1 ILE 153 HB -0.03 0.14 0.14 -0.04 1.89 2.10 1sqqC1 ILE 153 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.44 1sqqC1 ILE 153 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.15 1sqqC1 ILE 153 HG23 -0.02 -0.00 -0.03 -0.04 0.93 0.83 1sqqC1 ILE 153 HD13 -0.03 -0.00 0.04 -0.04 0.88 0.84 1sqqC1 PRO 154 HA 0.04 0.06 0.44 -0.51 4.44 4.47 1sqqC1 PRO 154 HB2 0.05 -0.02 0.08 -0.04 2.28 2.34 1sqqC1 PRO 154 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 1sqqC1 PRO 154 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1sqqC1 PRO 154 HG3 0.00 0.08 0.15 -0.04 2.03 2.23 1sqqC1 PRO 154 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1sqqC1 PRO 154 HD3 -0.00 0.17 0.34 -0.04 3.65 4.11 1sqqC1 TYR 155 H 0.12 0.19 0.17 -0.55 8.29 8.21 1sqqC1 TYR 155 HA -0.01 0.04 0.41 -0.75 4.56 4.24 1sqqC1 TYR 155 HB2 -0.01 -0.00 -0.13 -0.04 3.06 2.88 1sqqC1 TYR 155 HB3 -0.02 0.07 -0.19 -0.04 2.98 2.80 1sqqC1 TYR 155 HD2 -0.02 -0.00 -0.01 -0.04 7.15 7.08 1sqqC1 TYR 155 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1sqqC1 ILE 156 H -0.04 0.20 0.25 -0.55 8.25 8.10 1sqqC1 ILE 156 HA -0.21 0.01 0.56 -0.75 4.18 3.78 1sqqC1 ILE 156 HB -0.05 0.10 -0.03 -0.04 1.89 1.88 1sqqC1 ILE 156 HG12 -0.07 -0.03 0.06 -0.04 1.49 1.41 1sqqC1 ILE 156 HG13 -0.04 -0.09 0.16 -0.04 1.21 1.21 1sqqC1 ILE 156 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1sqqC1 ILE 156 HD13 0.01 0.05 0.05 -0.04 0.88 0.94 1sqqC1 GLY 157 H -0.02 0.12 -0.66 -0.55 8.43 7.33 1sqqC1 GLY 157 HA2 -0.06 -0.00 -0.17 -0.51 4.01 3.28 1sqqC1 GLY 157 HA3 -0.03 0.50 0.19 -0.51 4.01 4.16 1sqqC1 THR 158 H -0.02 0.12 -0.01 -0.55 8.28 7.82 1sqqC1 THR 158 HA -0.04 0.09 0.60 -0.75 4.39 4.28 1sqqC1 THR 158 HB 0.01 -0.00 0.07 -0.04 4.32 4.35 1sqqC1 THR 158 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 1sqqC1 ASN 159 H -0.06 0.23 -0.07 -0.55 8.53 8.09 1sqqC1 ASN 159 HA -0.01 0.04 0.43 -0.75 4.76 4.47 1sqqC1 ASN 159 HB2 -0.12 0.18 0.10 -0.04 2.88 3.00 1sqqC1 ASN 159 HB3 -0.09 -0.02 0.05 -0.04 2.79 2.70 1sqqC1 ASN 159 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 1sqqC1 ASN 159 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 1sqqC1 LEU 160 H -0.07 0.29 -0.50 -0.55 8.37 7.54 1sqqC1 LEU 160 HA 0.05 0.04 0.36 -0.75 4.35 4.05 1sqqC1 LEU 160 HB2 -0.07 0.09 -0.12 -0.04 1.64 1.50 1sqqC1 LEU 160 HB3 -0.06 0.05 -0.15 -0.04 1.64 1.44 1sqqC1 LEU 160 HG -0.07 -0.02 -0.09 -0.04 1.64 1.42 1sqqC1 LEU 160 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1sqqC1 LEU 160 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1sqqC1 VAL 161 H -0.19 0.41 -0.15 -0.55 8.24 7.76 1sqqC1 VAL 161 HA -0.52 0.07 0.41 -0.75 4.13 3.34 1sqqC1 VAL 161 HB -1.78 0.00 -0.09 -0.04 2.12 0.21 1sqqC1 VAL 161 HG13 -0.60 -0.02 -0.12 -0.04 0.97 0.18 1sqqC1 VAL 161 HG23 -0.29 0.13 0.13 -0.04 0.95 0.89 1sqqC1 GLU 162 H -0.14 0.45 -0.11 -0.55 8.60 8.25 1sqqC1 GLU 162 HA 0.27 0.07 0.28 -0.75 4.29 4.16 1sqqC1 GLU 162 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 1sqqC1 GLU 162 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 1sqqC1 GLU 162 HG2 0.17 0.19 0.21 -0.04 2.34 2.87 1sqqC1 GLU 162 HG3 0.24 -0.05 0.04 -0.04 2.34 2.53 1sqqC1 TRP 163 H 0.14 0.24 -0.58 -0.55 7.97 7.22 1sqqC1 TRP 163 HA -0.02 0.05 0.77 -0.75 4.62 4.66 1sqqC1 TRP 163 HB2 -0.05 0.11 0.14 -0.04 3.23 3.38 1sqqC1 TRP 163 HB3 -0.07 0.11 0.15 -0.04 3.23 3.38 1sqqC1 TRP 163 HD1 -0.01 -0.02 0.05 -0.04 7.22 7.20 1sqqC1 TRP 163 HE1 0.01 -0.04 0.00 -0.04 10.20 10.14 1sqqC1 TRP 163 HE3 -0.05 0.08 -0.04 -0.04 7.59 7.54 1sqqC1 TRP 163 HZ2 0.04 -0.03 -0.02 -0.04 7.44 7.39 1sqqC1 TRP 163 HZ3 -0.03 -0.01 -0.03 -0.04 7.13 7.02 1sqqC1 TRP 163 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.12 1sqqC1 ILE 164 H 0.03 0.51 0.05 -0.55 8.25 8.30 1sqqC1 ILE 164 HA -0.36 0.11 0.80 -0.75 4.18 3.97 1sqqC1 ILE 164 HB -0.08 -0.05 0.15 -0.04 1.89 1.87 1sqqC1 ILE 164 HG12 -0.10 -0.03 0.03 -0.04 1.49 1.36 1sqqC1 ILE 164 HG13 -0.16 0.14 -0.11 -0.04 1.21 1.04 1sqqC1 ILE 164 HG23 0.07 0.07 0.05 -0.04 0.93 1.07 1sqqC1 ILE 164 HD13 0.21 -0.03 -0.02 -0.04 0.88 1.00 1sqqC1 TRP 165 H 0.08 0.23 -0.27 -0.55 7.97 7.47 1sqqC1 TRP 165 HA -0.13 0.02 0.52 -0.75 4.62 4.29 1sqqC1 TRP 165 HB2 -0.05 0.01 -0.00 -0.04 3.23 3.14 1sqqC1 TRP 165 HB3 -0.07 -0.03 -0.27 -0.04 3.23 2.82 1sqqC1 TRP 165 HD1 -0.09 0.02 -0.11 -0.04 7.22 7.00 1sqqC1 TRP 165 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.03 1sqqC1 TRP 165 HE3 0.01 0.04 -0.48 -0.04 7.59 7.13 1sqqC1 TRP 165 HZ2 0.01 0.04 -0.10 -0.04 7.44 7.35 1sqqC1 TRP 165 HZ3 0.09 0.02 -0.13 -0.04 7.13 7.07 1sqqC1 TRP 165 HH2 0.05 0.01 -0.08 -0.04 7.19 7.13 1sqqC1 GLY 166 H 0.09 0.29 -0.12 -0.55 8.43 8.14 1sqqC1 GLY 166 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 1sqqC1 GLY 166 HA3 -0.03 0.13 0.53 -0.51 4.01 4.13 1sqqC1 GLY 167 H -0.14 0.32 0.19 -0.55 8.43 8.25 1sqqC1 GLY 167 HA2 -0.06 -0.04 -0.05 -0.51 4.01 3.35 1sqqC1 GLY 167 HA3 0.03 0.22 -0.32 -0.51 4.01 3.43 1sqqC1 PHE 168 H 0.14 -0.02 0.10 -0.55 8.34 8.01 1sqqC1 PHE 168 HA 0.29 0.17 0.33 -0.75 4.62 4.66 1sqqC1 PHE 168 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.07 1sqqC1 PHE 168 HB3 0.09 0.02 0.11 -0.04 3.06 3.24 1sqqC1 PHE 168 HD2 0.08 -0.01 0.02 -0.04 7.28 7.32 1sqqC1 PHE 168 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.37 1sqqC1 PHE 168 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 1sqqC1 SER 169 H -0.09 -0.10 0.08 -0.55 8.46 7.80 1sqqC1 SER 169 HA -0.69 0.19 0.48 -0.75 4.49 3.72 1sqqC1 SER 169 HB2 -0.11 -0.03 0.04 -0.04 3.95 3.82 1sqqC1 SER 169 HB3 -0.13 -0.11 -0.13 -0.04 3.93 3.53 1sqqC1 VAL 170 H -1.00 0.16 0.01 -0.55 8.24 6.86 1sqqC1 VAL 170 HA -0.53 0.14 0.50 -0.75 4.13 3.49 1sqqC1 VAL 170 HB -1.01 0.01 0.11 -0.04 2.12 1.18 1sqqC1 VAL 170 HG13 -0.36 0.00 -0.14 -0.04 0.97 0.43 1sqqC1 VAL 170 HG23 -0.34 0.01 -0.09 -0.04 0.95 0.49 1sqqC1 ASP 171 H -0.09 0.21 -0.05 -0.55 8.40 7.93 1sqqC1 ASP 171 HA 0.22 0.20 0.64 -0.75 4.63 4.94 1sqqC1 ASP 171 HB2 -0.08 0.06 -0.50 -0.04 2.71 2.16 1sqqC1 ASP 171 HB3 -0.04 -0.10 -0.01 -0.04 2.70 2.51 1sqqC1 LYS 172 H -0.02 0.18 0.12 -0.55 8.42 8.15 1sqqC1 LYS 172 HA -0.23 0.04 0.71 -0.75 4.32 4.08 1sqqC1 LYS 172 HB2 -0.05 0.02 0.22 -0.04 1.87 2.02 1sqqC1 LYS 172 HB3 -0.09 0.07 0.10 -0.04 1.79 1.83 1sqqC1 LYS 172 HG2 -0.12 -0.09 0.20 -0.04 1.46 1.40 1sqqC1 LYS 172 HG3 -0.05 0.05 0.13 -0.04 1.46 1.56 1sqqC1 LYS 172 HD2 -0.06 0.05 0.06 -0.04 1.69 1.70 1sqqC1 LYS 172 HD3 -0.08 -0.06 0.08 -0.04 1.68 1.58 1sqqC1 LYS 172 HE2 -0.04 -0.01 0.05 -0.04 2.99 2.95 1sqqC1 LYS 172 HE3 -0.03 0.03 0.06 -0.04 2.99 3.01 1sqqC1 ALA 173 H -0.08 0.18 -0.09 -0.55 8.40 7.87 1sqqC1 ALA 173 HA -0.09 -0.00 0.14 -0.75 4.34 3.64 1sqqC1 ALA 173 HB3 -0.05 0.05 0.19 -0.04 1.41 1.55 1sqqC1 THR 174 H -0.19 0.30 -0.30 -0.55 8.28 7.54 1sqqC1 THR 174 HA -0.23 0.20 0.72 -0.75 4.39 4.32 1sqqC1 THR 174 HB -0.28 0.00 -0.04 -0.04 4.32 3.96 1sqqC1 THR 174 HG23 -0.27 0.05 0.19 -0.04 1.22 1.16 1sqqC1 LEU 175 H -0.35 0.33 0.22 -0.55 8.37 8.03 1sqqC1 LEU 175 HA -0.17 0.13 0.72 -0.75 4.35 4.27 1sqqC1 LEU 175 HB2 -0.89 0.05 0.28 -0.04 1.64 1.04 1sqqC1 LEU 175 HB3 -0.40 0.09 0.22 -0.04 1.64 1.52 1sqqC1 LEU 175 HG -1.32 -0.01 -0.01 -0.04 1.64 0.27 1sqqC1 LEU 175 HD13 -0.25 0.01 -0.17 -0.04 0.93 0.48 1sqqC1 LEU 175 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 1sqqC1 THR 176 H -0.12 0.14 0.06 -0.55 8.28 7.82 1sqqC1 THR 176 HA 0.10 0.10 0.10 -0.75 4.39 3.95 1sqqC1 THR 176 HB 0.01 0.02 -0.14 -0.04 4.32 4.16 1sqqC1 THR 176 HG23 -0.07 0.01 0.06 -0.04 1.22 1.17 1sqqC1 ARG 177 H -0.00 0.09 -0.07 -0.55 8.46 7.92 1sqqC1 ARG 177 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1sqqC1 ARG 177 HB2 0.00 -0.03 -0.12 -0.04 1.90 1.70 1sqqC1 ARG 177 HB3 0.10 0.12 0.00 -0.04 1.80 1.98 1sqqC1 ARG 177 HG2 0.58 -0.02 -0.04 -0.04 1.67 2.15 1sqqC1 ARG 177 HG3 0.16 -0.08 0.05 -0.04 1.67 1.75 1sqqC1 ARG 177 HD2 -0.01 0.13 0.11 -0.04 3.22 3.41 1sqqC1 ARG 177 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 1sqqC1 PHE 178 H 0.26 0.38 -0.48 -0.55 8.34 7.94 1sqqC1 PHE 178 HA 0.27 -0.04 0.19 -0.75 4.62 4.28 1sqqC1 PHE 178 HB2 0.06 0.18 0.25 -0.04 3.15 3.61 1sqqC1 PHE 178 HB3 0.05 0.07 0.12 -0.04 3.06 3.26 1sqqC1 PHE 178 HD2 0.02 -0.09 0.01 -0.04 7.28 7.18 1sqqC1 PHE 178 HE2 -0.18 -0.01 0.02 -0.04 7.38 7.17 1sqqC1 PHE 178 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.31 1sqqC1 PHE 179 H 0.38 0.49 0.03 -0.55 8.34 8.69 1sqqC1 PHE 179 HA 0.19 0.02 0.24 -0.75 4.62 4.31 1sqqC1 PHE 179 HB2 0.22 0.03 0.12 -0.04 3.15 3.47 1sqqC1 PHE 179 HB3 0.14 0.11 0.18 -0.04 3.06 3.45 1sqqC1 PHE 179 HD2 0.13 -0.00 -0.02 -0.04 7.28 7.34 1sqqC1 PHE 179 HE2 0.14 0.01 -0.05 -0.04 7.38 7.44 1sqqC1 PHE 179 HZ 0.35 0.05 -0.00 -0.04 7.32 7.67 1sqqC1 ALA 180 H 0.11 0.58 -0.16 -0.55 8.40 8.39 1sqqC1 ALA 180 HA -0.21 -0.02 0.33 -0.75 4.34 3.69 1sqqC1 ALA 180 HB3 -0.24 0.02 0.15 -0.04 1.41 1.29 1sqqC1 PHE 181 H 0.02 0.63 0.07 -0.55 8.34 8.50 1sqqC1 PHE 181 HA 0.03 -0.06 0.33 -0.75 4.62 4.16 1sqqC1 PHE 181 HB2 0.05 0.11 0.13 -0.04 3.15 3.40 1sqqC1 PHE 181 HB3 0.00 -0.05 0.06 -0.04 3.06 3.04 1sqqC1 PHE 181 HD2 0.10 -0.01 -0.14 -0.04 7.28 7.19 1sqqC1 PHE 181 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 1sqqC1 PHE 181 HZ -0.10 -0.01 0.00 -0.04 7.32 7.18 1sqqC1 HIS 182 H 0.27 0.86 -0.15 -0.55 8.41 8.85 1sqqC1 HIS 182 HA 0.03 -0.05 0.27 -0.75 4.63 4.12 1sqqC1 HIS 182 HB2 0.05 -0.05 -0.10 -0.04 3.26 3.13 1sqqC1 HIS 182 HB3 0.10 0.11 -0.05 -0.04 3.20 3.31 1sqqC1 HIS 182 HD2 0.05 0.02 -0.13 -0.04 6.97 6.86 1sqqC1 HIS 182 HE1 0.04 -0.09 -0.09 -0.04 7.75 7.58 1sqqC1 PHE 183 H 0.07 0.49 -0.16 -0.55 8.34 8.19 1sqqC1 PHE 183 HA -0.20 0.03 0.68 -0.75 4.62 4.37 1sqqC1 PHE 183 HB2 -0.50 0.17 0.18 -0.04 3.15 2.95 1sqqC1 PHE 183 HB3 -0.17 -0.01 0.15 -0.04 3.06 2.99 1sqqC1 PHE 183 HD2 -0.25 -0.00 -0.06 -0.04 7.28 6.93 1sqqC1 PHE 183 HE2 0.13 -0.02 -0.01 -0.04 7.38 7.44 1sqqC1 PHE 183 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 1sqqC1 ILE 184 H 0.10 0.52 0.04 -0.55 8.25 8.37 1sqqC1 ILE 184 HA 0.39 0.01 0.30 -0.75 4.18 4.13 1sqqC1 ILE 184 HB 0.06 0.01 0.08 -0.04 1.89 1.99 1sqqC1 ILE 184 HG12 0.14 -0.07 -0.02 -0.04 1.49 1.50 1sqqC1 ILE 184 HG13 0.21 -0.03 0.08 -0.04 1.21 1.42 1sqqC1 ILE 184 HG23 0.10 0.02 0.04 -0.04 0.93 1.05 1sqqC1 ILE 184 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 1sqqC1 LEU 185 H 0.02 0.69 -0.00 -0.55 8.37 8.53 1sqqC1 LEU 185 HA 0.03 -0.10 0.12 -0.75 4.35 3.65 1sqqC1 LEU 185 HB2 0.04 0.26 0.10 -0.04 1.64 2.00 1sqqC1 LEU 185 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 1sqqC1 LEU 185 HG -0.00 -0.10 0.02 -0.04 1.64 1.52 1sqqC1 LEU 185 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.93 1sqqC1 LEU 185 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1sqqC1 PRO 186 HA -0.14 -0.02 0.36 -0.51 4.44 4.13 1sqqC1 PRO 186 HB2 -0.70 0.07 -0.02 -0.04 2.28 1.59 1sqqC1 PRO 186 HB3 -0.25 -0.01 0.07 -0.04 2.02 1.78 1sqqC1 PRO 186 HG2 -0.41 0.13 0.05 -0.04 2.03 1.76 1sqqC1 PRO 186 HG3 -0.25 -0.04 0.04 -0.04 2.03 1.74 1sqqC1 PRO 186 HD2 -0.37 0.40 -0.39 -0.04 3.68 3.28 1sqqC1 PRO 186 HD3 -0.24 0.10 0.01 -0.04 3.65 3.47 1sqqC1 PHE 187 H -0.37 0.52 -0.21 -0.55 8.34 7.73 1sqqC1 PHE 187 HA 0.02 0.01 0.62 -0.75 4.62 4.52 1sqqC1 PHE 187 HB2 0.03 0.13 0.20 -0.04 3.15 3.47 1sqqC1 PHE 187 HB3 0.02 -0.08 0.10 -0.04 3.06 3.06 1sqqC1 PHE 187 HD2 0.06 -0.03 0.05 -0.04 7.28 7.31 1sqqC1 PHE 187 HE2 0.25 -0.03 -0.03 -0.04 7.38 7.53 1sqqC1 PHE 187 HZ 0.14 -0.01 0.00 -0.04 7.32 7.41 1sqqC1 ILE 188 H 0.12 0.40 -0.02 -0.55 8.25 8.20 1sqqC1 ILE 188 HA 0.08 -0.03 0.32 -0.75 4.18 3.79 1sqqC1 ILE 188 HB 0.05 0.15 0.12 -0.04 1.89 2.17 1sqqC1 ILE 188 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 1sqqC1 ILE 188 HG13 0.10 -0.06 0.00 -0.04 1.21 1.21 1sqqC1 ILE 188 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1sqqC1 ILE 188 HD13 0.09 0.02 -0.09 -0.04 0.88 0.86 1sqqC1 ILE 189 H -0.01 0.76 -0.06 -0.55 8.25 8.40 1sqqC1 ILE 189 HA -0.00 -0.05 0.39 -0.75 4.18 3.76 1sqqC1 ILE 189 HB -0.05 0.11 0.15 -0.04 1.89 2.07 1sqqC1 ILE 189 HG12 -0.06 -0.07 -0.08 -0.04 1.49 1.25 1sqqC1 ILE 189 HG13 -0.04 0.09 -0.11 -0.04 1.21 1.11 1sqqC1 ILE 189 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 1sqqC1 ILE 189 HD13 -0.11 0.02 -0.30 -0.04 0.88 0.44 1sqqC1 MET 190 H 0.04 0.55 -0.16 -0.55 8.47 8.35 1sqqC1 MET 190 HA 0.04 -0.04 0.26 -0.75 4.52 4.03 1sqqC1 MET 190 HB2 0.08 0.14 0.20 -0.04 2.15 2.53 1sqqC1 MET 190 HB3 0.11 0.01 0.19 -0.04 2.03 2.29 1sqqC1 MET 190 HG2 0.07 -0.04 -0.04 -0.04 2.63 2.58 1sqqC1 MET 190 HG3 0.05 -0.04 0.04 -0.04 2.56 2.56 1sqqC1 MET 190 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.12 1sqqC1 ALA 191 H 0.08 0.54 0.06 -0.55 8.40 8.53 1sqqC1 ALA 191 HA 0.04 -0.04 0.37 -0.75 4.34 3.95 1sqqC1 ALA 191 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 1sqqC1 ILE 192 H 0.04 0.61 -0.23 -0.55 8.25 8.12 1sqqC1 ILE 192 HA 0.06 -0.06 0.38 -0.75 4.18 3.81 1sqqC1 ILE 192 HB 0.02 0.17 0.13 -0.04 1.89 2.16 1sqqC1 ILE 192 HG12 0.05 -0.08 -0.01 -0.04 1.49 1.41 1sqqC1 ILE 192 HG13 0.04 0.09 0.01 -0.04 1.21 1.31 1sqqC1 ILE 192 HG23 0.03 -0.03 -0.03 -0.04 0.93 0.85 1sqqC1 ILE 192 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1sqqC1 ALA 193 H 0.04 0.65 0.01 -0.55 8.40 8.55 1sqqC1 ALA 193 HA 0.08 -0.04 0.37 -0.75 4.34 4.00 1sqqC1 ALA 193 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1sqqC1 MET 194 H 0.04 0.61 -0.06 -0.55 8.47 8.51 1sqqC1 MET 194 HA 0.01 0.02 0.65 -0.75 4.52 4.45 1sqqC1 MET 194 HB2 0.02 0.22 0.18 -0.04 2.15 2.52 1sqqC1 MET 194 HB3 -0.02 -0.04 -0.02 -0.04 2.03 1.91 1sqqC1 MET 194 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 1sqqC1 MET 194 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 1sqqC1 MET 194 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 1sqqC1 VAL 195 H 0.05 0.41 -0.21 -0.55 8.24 7.94 1sqqC1 VAL 195 HA -0.10 0.00 0.26 -0.75 4.13 3.54 1sqqC1 VAL 195 HB 0.07 0.13 0.21 -0.04 2.12 2.50 1sqqC1 VAL 195 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 1sqqC1 VAL 195 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1sqqC1 HIS 196 H 0.20 0.68 0.13 -0.55 8.41 8.88 1sqqC1 HIS 196 HA 0.17 -0.02 0.52 -0.75 4.63 4.55 1sqqC1 HIS 196 HB2 0.06 0.06 0.07 -0.04 3.26 3.42 1sqqC1 HIS 196 HB3 0.05 0.23 0.16 -0.04 3.20 3.60 1sqqC1 HIS 196 HD2 0.08 0.03 -0.05 -0.04 6.97 6.99 1sqqC1 HIS 196 HE1 0.13 0.01 -0.10 -0.04 7.75 7.74 1sqqC1 LEU 197 H 0.04 0.42 -0.46 -0.55 8.37 7.82 1sqqC1 LEU 197 HA -0.17 -0.04 0.15 -0.75 4.35 3.54 1sqqC1 LEU 197 HB2 0.01 0.01 0.09 -0.04 1.64 1.72 1sqqC1 LEU 197 HB3 -0.07 0.10 0.19 -0.04 1.64 1.83 1sqqC1 LEU 197 HG -0.44 0.01 0.00 -0.04 1.64 1.17 1sqqC1 LEU 197 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 1sqqC1 LEU 197 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 1sqqC1 LEU 198 H -0.14 0.56 -0.02 -0.55 8.37 8.22 1sqqC1 LEU 198 HA -0.25 0.04 0.64 -0.75 4.35 4.03 1sqqC1 LEU 198 HB2 -0.18 -0.02 0.10 -0.04 1.64 1.49 1sqqC1 LEU 198 HB3 -0.26 0.05 0.23 -0.04 1.64 1.62 1sqqC1 LEU 198 HG -0.54 0.00 -0.11 -0.04 1.64 0.95 1sqqC1 LEU 198 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 1sqqC1 LEU 198 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.59 1sqqC1 PHE 199 H -0.30 0.64 0.08 -0.55 8.34 8.20 1sqqC1 PHE 199 HA -0.05 -0.03 0.43 -0.75 4.62 4.22 1sqqC1 PHE 199 HB2 -0.04 0.20 0.16 -0.04 3.15 3.43 1sqqC1 PHE 199 HB3 -0.03 -0.17 0.02 -0.04 3.06 2.83 1sqqC1 PHE 199 HD2 0.01 0.04 -0.04 -0.04 7.28 7.25 1sqqC1 PHE 199 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1sqqC1 PHE 199 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1sqqC1 LEU 200 H -0.06 0.50 -0.21 -0.55 8.37 8.06 1sqqC1 LEU 200 HA -0.17 -0.04 0.36 -0.75 4.35 3.74 1sqqC1 LEU 200 HB2 -0.12 0.01 0.04 -0.04 1.64 1.53 1sqqC1 LEU 200 HB3 -0.01 0.20 0.09 -0.04 1.64 1.89 1sqqC1 LEU 200 HG 0.06 -0.04 -0.15 -0.04 1.64 1.47 1sqqC1 LEU 200 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 1sqqC1 LEU 200 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 1sqqC1 HIS 201 H 0.02 0.61 -0.21 -0.55 8.41 8.29 1sqqC1 HIS 201 HA -0.04 -0.04 0.13 -0.75 4.63 3.93 1sqqC1 HIS 201 HB2 -0.05 0.17 0.24 -0.04 3.26 3.58 1sqqC1 HIS 201 HB3 -0.03 -0.04 0.10 -0.04 3.20 3.18 1sqqC1 HIS 201 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.84 1sqqC1 HIS 201 HE1 -0.00 -0.06 0.06 -0.04 7.75 7.70 1sqqC1 GLU 202 H 0.03 0.26 -0.07 -0.55 8.60 8.28 1sqqC1 GLU 202 HA 0.01 0.01 0.61 -0.75 4.29 4.17 1sqqC1 GLU 202 HB2 -0.01 0.19 0.05 -0.04 2.09 2.28 1sqqC1 GLU 202 HB3 0.02 -0.07 0.00 -0.04 1.99 1.90 1sqqC1 GLU 202 HG2 0.05 0.08 0.08 -0.04 2.34 2.51 1sqqC1 GLU 202 HG3 0.14 -0.08 0.06 -0.04 2.34 2.42 1sqqC1 THR 203 H -0.10 0.38 -0.08 -0.55 8.28 7.93 1sqqC1 THR 203 HA -0.02 0.10 0.85 -0.75 4.39 4.57 1sqqC1 THR 203 HB -0.03 -0.09 0.06 -0.04 4.32 4.21 1sqqC1 THR 203 HG23 -0.16 -0.03 -0.12 -0.04 1.22 0.87 1sqqC1 GLY 204 H -0.05 0.08 0.13 -0.55 8.43 8.04 1sqqC1 GLY 204 HA2 0.01 0.00 0.32 -0.51 4.01 3.84 1sqqC1 GLY 204 HA3 0.03 0.13 0.69 -0.51 4.01 4.34 1sqqC1 SER 205 H 0.10 0.11 0.16 -0.55 8.46 8.29 1sqqC1 SER 205 HA 0.35 0.01 0.46 -0.75 4.49 4.56 1sqqC1 SER 205 HB2 0.14 -0.04 0.22 -0.04 3.95 4.23 1sqqC1 SER 205 HB3 0.21 0.22 0.14 -0.04 3.93 4.45 1sqqC1 ASN 206 H 0.59 0.12 0.16 -0.55 8.53 8.86 1sqqC1 ASN 206 HA 0.13 0.07 0.48 -0.75 4.76 4.69 1sqqC1 ASN 206 HB2 0.00 0.05 0.14 -0.04 2.88 3.03 1sqqC1 ASN 206 HB3 0.41 -0.05 -0.04 -0.04 2.79 3.08 1sqqC1 ASN 206 HD21 -0.04 0.38 -0.04 -0.04 7.03 7.29 1sqqC1 ASN 206 HD22 -0.03 -0.16 -0.15 -0.04 7.74 7.36 1sqqC1 ASN 207 H 0.03 0.21 0.13 -0.55 8.53 8.35 1sqqC1 ASN 207 HA -0.96 0.13 0.36 -0.75 4.76 3.54 1sqqC1 ASN 207 HB2 -0.41 0.01 0.01 -0.04 2.88 2.44 1sqqC1 ASN 207 HB3 -0.23 0.14 -0.15 -0.04 2.79 2.52 1sqqC1 ASN 207 HD21 -0.02 0.28 0.02 -0.04 7.03 7.27 1sqqC1 ASN 207 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 1sqqC1 PRO 208 HA -0.35 0.07 0.23 -0.51 4.44 3.88 1sqqC1 PRO 208 HB2 -0.07 0.08 0.08 -0.04 2.28 2.33 1sqqC1 PRO 208 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 1sqqC1 PRO 208 HG2 -0.19 0.16 0.14 -0.04 2.03 2.09 1sqqC1 PRO 208 HG3 -0.29 -0.05 0.11 -0.04 2.03 1.77 1sqqC1 PRO 208 HD2 -0.47 0.24 0.05 -0.04 3.68 3.45 1sqqC1 PRO 208 HD3 -1.49 0.03 0.17 -0.04 3.65 2.32 1sqqC1 THR 209 H -0.07 0.04 -0.50 -0.55 8.28 7.19 1sqqC1 THR 209 HA -0.16 0.13 0.50 -0.75 4.39 4.10 1sqqC1 THR 209 HB 0.15 0.05 0.06 -0.04 4.32 4.54 1sqqC1 THR 209 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1sqqC1 GLY 210 H 0.01 0.41 0.04 -0.55 8.43 8.34 1sqqC1 GLY 210 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 1sqqC1 GLY 210 HA3 -0.01 0.01 0.63 -0.51 4.01 4.13 1sqqC1 ILE 211 H 0.04 -0.03 -0.34 -0.55 8.25 7.37 1sqqC1 ILE 211 HA 0.04 0.17 0.78 -0.75 4.18 4.42 1sqqC1 ILE 211 HB 0.08 -0.06 -0.01 -0.04 1.89 1.85 1sqqC1 ILE 211 HG12 0.13 0.06 -0.05 -0.04 1.49 1.59 1sqqC1 ILE 211 HG13 0.18 0.03 -0.26 -0.04 1.21 1.12 1sqqC1 ILE 211 HG23 0.06 0.05 -0.01 -0.04 0.93 0.99 1sqqC1 ILE 211 HD13 0.20 -0.00 -0.03 -0.04 0.88 1.01 1sqqC1 SER 212 H 0.03 0.14 0.10 -0.55 8.46 8.18 1sqqC1 SER 212 HA 0.03 0.07 0.37 -0.75 4.49 4.20 1sqqC1 SER 212 HB2 0.03 0.11 0.13 -0.04 3.95 4.18 1sqqC1 SER 212 HB3 0.03 0.03 0.18 -0.04 3.93 4.13 1sqqC1 SER 213 H 0.02 0.24 0.14 -0.55 8.46 8.32 1sqqC1 SER 213 HA 0.00 0.18 0.71 -0.75 4.49 4.62 1sqqC1 SER 213 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1sqqC1 SER 213 HB3 -0.03 0.02 0.05 -0.04 3.93 3.92 1sqqC1 ASP 214 H 0.02 0.09 -0.17 -0.55 8.40 7.80 1sqqC1 ASP 214 HA 0.02 0.12 0.28 -0.75 4.63 4.29 1sqqC1 ASP 214 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 1sqqC1 ASP 214 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 1sqqC1 VAL 215 H 0.01 -0.00 -0.97 -0.55 8.24 6.72 1sqqC1 VAL 215 HA 0.01 0.07 -0.10 -0.75 4.13 3.36 1sqqC1 VAL 215 HB 0.01 0.00 -0.06 -0.04 2.12 2.03 1sqqC1 VAL 215 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1sqqC1 VAL 215 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 1sqqC1 ASP 216 H -0.00 0.54 -0.42 -0.55 8.40 7.98 1sqqC1 ASP 216 HA -0.01 0.16 0.69 -0.75 4.63 4.71 1sqqC1 ASP 216 HB2 -0.01 0.00 -0.25 -0.04 2.71 2.41 1sqqC1 ASP 216 HB3 -0.02 -0.11 0.14 -0.04 2.70 2.67 1sqqC1 LYS 217 H 0.00 0.18 0.02 -0.55 8.42 8.07 1sqqC1 LYS 217 HA 0.01 0.12 0.65 -0.75 4.32 4.35 1sqqC1 LYS 217 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1sqqC1 LYS 217 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 1sqqC1 LYS 217 HG2 0.01 0.10 -0.23 -0.04 1.46 1.31 1sqqC1 LYS 217 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 1sqqC1 LYS 217 HD2 0.03 0.10 -0.37 -0.04 1.69 1.42 1sqqC1 LYS 217 HD3 0.02 -0.05 -0.52 -0.04 1.68 1.09 1sqqC1 LYS 217 HE2 0.02 -0.26 -0.82 -0.04 2.99 1.89 1sqqC1 LYS 217 HE3 0.03 0.00 -0.21 -0.04 2.99 2.77 1sqqC1 ILE 218 H 0.05 0.96 0.30 -0.55 8.25 9.01 1sqqC1 ILE 218 HA 0.04 0.11 0.34 -0.75 4.18 3.91 1sqqC1 ILE 218 HB -0.06 0.05 0.07 -0.04 1.89 1.91 1sqqC1 ILE 218 HG12 -0.06 -0.04 -0.26 -0.04 1.49 1.09 1sqqC1 ILE 218 HG13 0.09 -0.02 -0.18 -0.04 1.21 1.06 1sqqC1 ILE 218 HG23 -0.19 -0.02 -0.05 -0.04 0.93 0.64 1sqqC1 ILE 218 HD13 -0.52 -0.01 -0.11 -0.04 0.88 0.20 1sqqC1 PRO 219 HA 0.17 0.18 0.48 -0.51 4.44 4.76 1sqqC1 PRO 219 HB2 0.14 0.25 0.14 -0.04 2.28 2.77 1sqqC1 PRO 219 HB3 0.11 -0.05 0.14 -0.04 2.02 2.18 1sqqC1 PRO 219 HG2 0.16 0.07 0.22 -0.04 2.03 2.43 1sqqC1 PRO 219 HG3 0.10 -0.05 0.12 -0.04 2.03 2.15 1sqqC1 PRO 219 HD2 0.20 0.03 0.23 -0.04 3.68 4.10 1sqqC1 PRO 219 HD3 0.10 0.10 0.14 -0.04 3.65 3.96 1sqqC1 PHE 220 H 0.36 0.49 0.07 -0.55 8.34 8.71 1sqqC1 PHE 220 HA 0.37 -0.05 0.57 -0.75 4.62 4.76 1sqqC1 PHE 220 HB2 0.17 0.12 -0.05 -0.04 3.15 3.35 1sqqC1 PHE 220 HB3 0.18 -0.02 -0.26 -0.04 3.06 2.92 1sqqC1 PHE 220 HD2 0.16 0.15 -0.08 -0.04 7.28 7.46 1sqqC1 PHE 220 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.24 1sqqC1 PHE 220 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 1sqqC1 HIS 221 H 0.47 0.30 0.10 -0.55 8.41 8.73 1sqqC1 HIS 221 HA 0.04 -0.11 0.63 -0.75 4.63 4.42 1sqqC1 HIS 221 HB2 0.15 0.05 0.27 -0.04 3.26 3.70 1sqqC1 HIS 221 HB3 0.07 0.07 0.07 -0.04 3.20 3.37 1sqqC1 HIS 221 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.90 1sqqC1 HIS 221 HE1 -0.01 -0.02 0.06 -0.04 7.75 7.73 1sqqC1 PRO 222 HA -0.50 -0.02 0.47 -0.51 4.44 3.88 1sqqC1 PRO 222 HB2 -0.46 0.00 -0.00 -0.04 2.28 1.78 1sqqC1 PRO 222 HB3 -0.67 0.01 0.13 -0.04 2.02 1.46 1sqqC1 PRO 222 HG2 -1.09 0.05 0.10 -0.04 2.03 1.05 1sqqC1 PRO 222 HG3 -0.54 0.02 0.08 -0.04 2.03 1.56 1sqqC1 PRO 222 HD2 -0.60 0.21 0.55 -0.04 3.68 3.79 1sqqC1 PRO 222 HD3 -0.44 0.05 -0.08 -0.04 3.65 3.14 1sqqC1 TYR 223 H -0.41 0.43 -0.29 -0.55 8.29 7.48 1sqqC1 TYR 223 HA -0.30 -0.04 0.16 -0.75 4.56 3.63 1sqqC1 TYR 223 HB2 -0.60 0.25 0.10 -0.04 3.06 2.77 1sqqC1 TYR 223 HB3 -0.71 -0.03 0.02 -0.04 2.98 2.22 1sqqC1 TYR 223 HD2 -0.20 0.18 0.03 -0.04 7.15 7.13 1sqqC1 TYR 223 HE2 -0.10 -0.01 0.05 -0.04 6.85 6.75 1sqqC1 TYR 224 H -0.37 0.81 0.07 -0.55 8.29 8.24 1sqqC1 TYR 224 HA -0.25 0.06 0.87 -0.75 4.56 4.49 1sqqC1 TYR 224 HB2 -1.94 0.08 0.05 -0.04 3.06 1.21 1sqqC1 TYR 224 HB3 -0.92 -0.05 0.04 -0.04 2.98 2.00 1sqqC1 TYR 224 HD2 -0.18 -0.01 -0.04 -0.04 7.15 6.88 1sqqC1 TYR 224 HE2 -0.07 0.08 -0.12 -0.04 6.85 6.70 1sqqC1 THR 225 H -0.13 0.25 -0.24 -0.55 8.28 7.62 1sqqC1 THR 225 HA 0.13 0.07 0.55 -0.75 4.39 4.39 1sqqC1 THR 225 HB 0.14 -0.02 0.09 -0.04 4.32 4.48 1sqqC1 THR 225 HG23 0.33 0.01 0.02 -0.04 1.22 1.54 1sqqC1 ILE 226 H -0.07 0.61 -0.10 -0.55 8.25 8.15 1sqqC1 ILE 226 HA -0.01 -0.02 0.10 -0.75 4.18 3.50 1sqqC1 ILE 226 HB -0.06 0.02 0.08 -0.04 1.89 1.88 1sqqC1 ILE 226 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.42 1sqqC1 ILE 226 HG13 -0.03 -0.08 0.03 -0.04 1.21 1.09 1sqqC1 ILE 226 HG23 -0.10 0.05 -0.01 -0.04 0.93 0.84 1sqqC1 ILE 226 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1sqqC1 LYS 227 H -0.06 0.57 0.08 -0.55 8.42 8.46 1sqqC1 LYS 227 HA -0.01 -0.02 0.61 -0.75 4.32 4.15 1sqqC1 LYS 227 HB2 0.00 0.31 0.25 -0.04 1.87 2.39 1sqqC1 LYS 227 HB3 0.17 0.01 0.06 -0.04 1.79 1.99 1sqqC1 LYS 227 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.41 1sqqC1 LYS 227 HG3 0.02 -0.05 0.09 -0.04 1.46 1.48 1sqqC1 LYS 227 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 1sqqC1 LYS 227 HD3 0.13 0.08 -0.02 -0.04 1.68 1.84 1sqqC1 LYS 227 HE2 0.07 -0.14 -0.07 -0.04 2.99 2.81 1sqqC1 LYS 227 HE3 0.12 0.16 -0.00 -0.04 2.99 3.23 1sqqC1 ASP 228 H 0.01 0.68 -0.30 -0.55 8.40 8.24 1sqqC1 ASP 228 HA -0.01 -0.04 0.46 -0.75 4.63 4.29 1sqqC1 ASP 228 HB2 0.06 0.20 0.18 -0.04 2.71 3.11 1sqqC1 ASP 228 HB3 0.02 -0.12 0.04 -0.04 2.70 2.60 1sqqC1 ILE 229 H -0.00 0.53 -0.06 -0.55 8.25 8.17 1sqqC1 ILE 229 HA -0.01 0.01 0.52 -0.75 4.18 3.94 1sqqC1 ILE 229 HB -0.00 0.08 0.14 -0.04 1.89 2.06 1sqqC1 ILE 229 HG12 0.00 -0.04 0.01 -0.04 1.49 1.43 1sqqC1 ILE 229 HG13 0.01 0.05 0.01 -0.04 1.21 1.24 1sqqC1 ILE 229 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1sqqC1 ILE 229 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.71 1sqqC1 LEU 230 H -0.02 0.50 0.05 -0.55 8.37 8.36 1sqqC1 LEU 230 HA -0.02 -0.02 0.46 -0.75 4.35 4.02 1sqqC1 LEU 230 HB2 -0.02 0.05 0.14 -0.04 1.64 1.77 1sqqC1 LEU 230 HB3 -0.02 0.17 0.16 -0.04 1.64 1.91 1sqqC1 LEU 230 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 1sqqC1 LEU 230 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1sqqC1 LEU 230 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 1sqqC1 GLY 231 H -0.04 0.48 -0.29 -0.55 8.43 8.04 1sqqC1 GLY 231 HA2 -0.09 -0.04 0.34 -0.51 4.01 3.71 1sqqC1 GLY 231 HA3 -0.10 0.09 0.32 -0.51 4.01 3.82 1sqqC1 ALA 232 H -0.04 0.65 -0.06 -0.55 8.40 8.40 1sqqC1 ALA 232 HA -0.05 -0.02 0.55 -0.75 4.34 4.07 1sqqC1 ALA 232 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 1sqqC1 LEU 233 H -0.03 0.56 -0.11 -0.55 8.37 8.25 1sqqC1 LEU 233 HA -0.01 -0.02 0.24 -0.75 4.35 3.80 1sqqC1 LEU 233 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1sqqC1 LEU 233 HB3 -0.01 0.15 0.14 -0.04 1.64 1.87 1sqqC1 LEU 233 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 1sqqC1 LEU 233 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1sqqC1 LEU 233 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1sqqC1 LEU 234 H -0.03 0.49 -0.22 -0.55 8.37 8.06 1sqqC1 LEU 234 HA -0.00 0.07 0.87 -0.75 4.35 4.53 1sqqC1 LEU 234 HB2 -0.05 0.12 0.15 -0.04 1.64 1.82 1sqqC1 LEU 234 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.57 1sqqC1 LEU 234 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 1sqqC1 LEU 234 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1sqqC1 LEU 234 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 1sqqC1 LEU 235 H -0.03 0.58 0.03 -0.55 8.37 8.40 1sqqC1 LEU 235 HA 0.03 -0.03 0.41 -0.75 4.35 4.00 1sqqC1 LEU 235 HB2 -0.04 0.04 0.16 -0.04 1.64 1.77 1sqqC1 LEU 235 HB3 -0.03 0.11 0.18 -0.04 1.64 1.85 1sqqC1 LEU 235 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 1sqqC1 LEU 235 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1sqqC1 LEU 235 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 1sqqC1 ILE 236 H -0.00 0.65 -0.16 -0.55 8.25 8.18 1sqqC1 ILE 236 HA 0.01 0.03 0.48 -0.75 4.18 3.96 1sqqC1 ILE 236 HB -0.00 0.06 0.08 -0.04 1.89 1.98 1sqqC1 ILE 236 HG12 -0.02 0.11 -0.05 -0.04 1.49 1.49 1sqqC1 ILE 236 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 1sqqC1 ILE 236 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1sqqC1 ILE 236 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1sqqC1 LEU 237 H 0.02 0.36 -0.27 -0.55 8.37 7.93 1sqqC1 LEU 237 HA 0.05 -0.02 0.30 -0.75 4.35 3.93 1sqqC1 LEU 237 HB2 0.03 0.07 0.18 -0.04 1.64 1.88 1sqqC1 LEU 237 HB3 0.03 0.15 0.25 -0.04 1.64 2.03 1sqqC1 LEU 237 HG 0.05 -0.01 -0.13 -0.04 1.64 1.51 1sqqC1 LEU 237 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 1sqqC1 LEU 237 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1sqqC1 ALA 238 H 0.04 0.53 -0.11 -0.55 8.40 8.32 1sqqC1 ALA 238 HA 0.07 -0.02 0.26 -0.75 4.34 3.89 1sqqC1 ALA 238 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1sqqC1 LEU 239 H 0.06 0.69 -0.07 -0.55 8.37 8.50 1sqqC1 LEU 239 HA 0.10 -0.03 0.36 -0.75 4.35 4.02 1sqqC1 LEU 239 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 1sqqC1 LEU 239 HB3 0.04 0.07 0.18 -0.04 1.64 1.89 1sqqC1 LEU 239 HG 0.07 -0.03 -0.17 -0.04 1.64 1.46 1sqqC1 LEU 239 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 1sqqC1 LEU 239 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 1sqqC1 MET 240 H 0.06 0.85 -0.08 -0.55 8.47 8.75 1sqqC1 MET 240 HA 0.06 -0.04 0.13 -0.75 4.52 3.92 1sqqC1 MET 240 HB2 0.05 0.11 0.05 -0.04 2.15 2.31 1sqqC1 MET 240 HB3 0.03 -0.06 -0.01 -0.04 2.03 1.95 1sqqC1 MET 240 HG2 0.02 0.07 0.03 -0.04 2.63 2.72 1sqqC1 MET 240 HG3 0.01 -0.04 -0.04 -0.04 2.56 2.45 1sqqC1 MET 240 HE3 0.03 -0.00 -0.13 -0.04 2.10 1.95 1sqqC1 LEU 241 H 0.11 0.71 -0.02 -0.55 8.37 8.62 1sqqC1 LEU 241 HA 0.31 0.00 0.45 -0.75 4.35 4.36 1sqqC1 LEU 241 HB2 0.12 0.12 0.13 -0.04 1.64 1.96 1sqqC1 LEU 241 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.71 1sqqC1 LEU 241 HG 0.15 0.06 0.03 -0.04 1.64 1.83 1sqqC1 LEU 241 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 1sqqC1 LEU 241 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.05 1sqqC1 LEU 242 H 0.12 0.49 -0.12 -0.55 8.37 8.32 1sqqC1 LEU 242 HA 0.12 -0.04 0.46 -0.75 4.35 4.14 1sqqC1 LEU 242 HB2 0.12 0.25 0.22 -0.04 1.64 2.19 1sqqC1 LEU 242 HB3 0.13 -0.01 0.09 -0.04 1.64 1.81 1sqqC1 LEU 242 HG 0.11 -0.01 0.07 -0.04 1.64 1.77 1sqqC1 LEU 242 HD13 0.09 -0.01 0.00 -0.04 0.93 0.97 1sqqC1 LEU 242 HD23 0.16 -0.02 0.01 -0.04 0.89 1.01 1sqqC1 VAL 243 H 0.11 0.60 -0.02 -0.55 8.24 8.38 1sqqC1 VAL 243 HA 0.16 0.02 0.02 -0.75 4.13 3.57 1sqqC1 VAL 243 HB 0.27 -0.12 -0.12 -0.04 2.12 2.11 1sqqC1 VAL 243 HG13 0.13 0.07 -0.15 -0.04 0.97 0.98 1sqqC1 VAL 243 HG23 0.13 -0.01 -0.14 -0.04 0.95 0.89 1sqqC1 LEU 244 H 0.04 0.51 -0.22 -0.55 8.37 8.15 1sqqC1 LEU 244 HA 0.03 0.16 0.81 -0.75 4.35 4.59 1sqqC1 LEU 244 HB2 -0.28 0.09 0.05 -0.04 1.64 1.46 1sqqC1 LEU 244 HB3 -0.31 -0.07 0.09 -0.04 1.64 1.32 1sqqC1 LEU 244 HG 0.07 -0.09 -0.20 -0.04 1.64 1.38 1sqqC1 LEU 244 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 1sqqC1 LEU 244 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 1sqqC1 PHE 245 H 0.09 0.49 0.07 -0.55 8.34 8.43 1sqqC1 PHE 245 HA 0.03 0.19 0.93 -0.75 4.62 5.02 1sqqC1 PHE 245 HB2 0.04 0.09 0.17 -0.04 3.15 3.40 1sqqC1 PHE 245 HB3 0.02 -0.07 0.12 -0.04 3.06 3.09 1sqqC1 PHE 245 HD2 0.03 -0.00 0.08 -0.04 7.28 7.35 1sqqC1 PHE 245 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 1sqqC1 PHE 245 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.25 1sqqC1 ALA 246 H 0.14 0.44 0.16 -0.55 8.40 8.59 1sqqC1 ALA 246 HA 0.06 0.16 0.93 -0.75 4.34 4.73 1sqqC1 ALA 246 HB3 0.08 -0.03 0.07 -0.04 1.41 1.49 1sqqC1 PRO 247 HA 0.01 0.06 0.31 -0.51 4.44 4.31 1sqqC1 PRO 247 HB2 -0.57 -0.02 -0.07 -0.04 2.28 1.58 1sqqC1 PRO 247 HB3 -0.26 0.10 0.12 -0.04 2.02 1.94 1sqqC1 PRO 247 HG2 -0.13 -0.04 -0.01 -0.04 2.03 1.81 1sqqC1 PRO 247 HG3 -0.11 0.06 -0.02 -0.04 2.03 1.92 1sqqC1 PRO 247 HD2 0.01 0.22 -0.33 -0.04 3.68 3.54 1sqqC1 PRO 247 HD3 0.02 0.24 -0.28 -0.04 3.65 3.59 1sqqC1 ASP 248 H -0.01 0.05 -0.57 -0.55 8.40 7.32 1sqqC1 ASP 248 HA 0.05 0.19 0.79 -0.75 4.63 4.90 1sqqC1 ASP 248 HB2 -0.07 -0.02 -0.05 -0.04 2.71 2.53 1sqqC1 ASP 248 HB3 -0.01 0.04 0.07 -0.04 2.70 2.75 1sqqC1 LEU 249 H 0.05 0.40 -0.03 -0.55 8.37 8.25 1sqqC1 LEU 249 HA 0.05 0.07 0.28 -0.75 4.35 3.99 1sqqC1 LEU 249 HB2 0.05 0.01 0.17 -0.04 1.64 1.83 1sqqC1 LEU 249 HB3 0.07 0.01 0.13 -0.04 1.64 1.81 1sqqC1 LEU 249 HG 0.04 0.00 0.05 -0.04 1.64 1.69 1sqqC1 LEU 249 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1sqqC1 LEU 249 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 1sqqC1 LEU 250 H 0.13 0.13 -0.18 -0.55 8.37 7.90 1sqqC1 LEU 250 HA 0.15 0.19 0.68 -0.75 4.35 4.62 1sqqC1 LEU 250 HB2 0.26 0.04 0.05 -0.04 1.64 1.94 1sqqC1 LEU 250 HB3 0.40 -0.09 0.18 -0.04 1.64 2.09 1sqqC1 LEU 250 HG 0.16 -0.02 -0.03 -0.04 1.64 1.70 1sqqC1 LEU 250 HD13 0.42 -0.00 -0.00 -0.04 0.93 1.30 1sqqC1 LEU 250 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1sqqC1 GLY 251 H 0.12 0.53 -0.55 -0.55 8.43 7.98 1sqqC1 GLY 251 HA2 0.20 0.07 0.20 -0.51 4.01 3.97 1sqqC1 GLY 251 HA3 0.18 0.02 0.10 -0.51 4.01 3.80 1sqqC1 ASP 252 H 0.18 0.16 0.13 -0.55 8.40 8.33 1sqqC1 ASP 252 HA 0.17 0.11 0.30 -0.75 4.63 4.45 1sqqC1 ASP 252 HB2 0.15 0.10 0.09 -0.04 2.71 3.01 1sqqC1 ASP 252 HB3 0.23 -0.09 0.10 -0.04 2.70 2.89 1sqqC1 PRO 253 HA 0.23 0.09 0.39 -0.51 4.44 4.64 1sqqC1 PRO 253 HB2 0.08 0.02 0.03 -0.04 2.28 2.37 1sqqC1 PRO 253 HB3 0.04 0.06 0.15 -0.04 2.02 2.22 1sqqC1 PRO 253 HG2 0.13 -0.01 0.09 -0.04 2.03 2.20 1sqqC1 PRO 253 HG3 0.06 0.06 0.09 -0.04 2.03 2.19 1sqqC1 PRO 253 HD2 0.18 0.06 0.20 -0.04 3.68 4.08 1sqqC1 PRO 253 HD3 0.11 0.23 0.16 -0.04 3.65 4.11 1sqqC1 ASP 254 H 0.20 0.07 -0.20 -0.55 8.40 7.93 1sqqC1 ASP 254 HA 0.14 0.12 0.47 -0.75 4.63 4.60 1sqqC1 ASP 254 HB2 0.10 -0.02 0.06 -0.04 2.71 2.80 1sqqC1 ASP 254 HB3 0.07 -0.09 0.11 -0.04 2.70 2.76 1sqqC1 ASN 255 H 0.27 0.12 -0.67 -0.55 8.53 7.70 1sqqC1 ASN 255 HA 0.15 -0.14 0.54 -0.75 4.76 4.56 1sqqC1 ASN 255 HB2 0.18 -0.00 -0.07 -0.04 2.88 2.95 1sqqC1 ASN 255 HB3 0.09 0.11 -0.07 -0.04 2.79 2.88 1sqqC1 ASN 255 HD21 -0.60 0.13 0.03 -0.04 7.03 6.55 1sqqC1 ASN 255 HD22 -0.35 0.09 -0.05 -0.04 7.74 7.39 1sqqC1 TYR 256 H 0.45 0.07 0.11 -0.55 8.29 8.36 1sqqC1 TYR 256 HA 0.45 0.06 0.29 -0.75 4.56 4.61 1sqqC1 TYR 256 HB2 0.13 0.20 0.08 -0.04 3.06 3.44 1sqqC1 TYR 256 HB3 0.19 -0.10 0.07 -0.04 2.98 3.10 1sqqC1 TYR 256 HD2 0.11 -0.02 0.06 -0.04 7.15 7.26 1sqqC1 TYR 256 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 1sqqC1 THR 257 H 0.39 0.03 0.01 -0.55 8.28 8.16 1sqqC1 THR 257 HA -0.10 -0.00 0.37 -0.75 4.39 3.91 1sqqC1 THR 257 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 1sqqC1 THR 257 HG23 0.09 0.01 -0.09 -0.04 1.22 1.19 1sqqC1 PRO 258 HA -0.57 0.20 0.51 -0.51 4.44 4.07 1sqqC1 PRO 258 HB2 -0.29 0.00 -0.04 -0.04 2.28 1.91 1sqqC1 PRO 258 HB3 -0.37 0.09 0.12 -0.04 2.02 1.81 1sqqC1 PRO 258 HG2 -0.43 0.01 0.08 -0.04 2.03 1.65 1sqqC1 PRO 258 HG3 -1.66 0.04 0.08 -0.04 2.03 0.44 1sqqC1 PRO 258 HD2 -0.31 0.10 0.16 -0.04 3.68 3.59 1sqqC1 PRO 258 HD3 -0.61 0.02 0.18 -0.04 3.65 3.21 1sqqC1 ALA 259 H -0.22 0.57 0.12 -0.55 8.40 8.32 1sqqC1 ALA 259 HA -0.26 -0.04 0.15 -0.75 4.34 3.43 1sqqC1 ALA 259 HB3 -0.99 0.02 -0.08 -0.04 1.41 0.32 1sqqC1 ASN 260 H -0.13 0.18 0.20 -0.55 8.53 8.24 1sqqC1 ASN 260 HA -0.23 0.24 0.67 -0.75 4.76 4.68 1sqqC1 ASN 260 HB2 -0.09 0.15 0.11 -0.04 2.88 3.00 1sqqC1 ASN 260 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.88 1sqqC1 ASN 260 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.93 1sqqC1 ASN 260 HD22 -0.08 0.08 0.05 -0.04 7.74 7.75 1sqqC1 PRO 261 HA -0.95 0.10 0.41 -0.51 4.44 3.49 1sqqC1 PRO 261 HB2 -0.20 0.02 -0.13 -0.04 2.28 1.93 1sqqC1 PRO 261 HB3 -0.40 0.05 0.07 -0.04 2.02 1.71 1sqqC1 PRO 261 HG2 -0.26 0.01 0.02 -0.04 2.03 1.76 1sqqC1 PRO 261 HG3 -0.86 0.07 -0.01 -0.04 2.03 1.19 1sqqC1 PRO 261 HD2 -0.25 0.09 0.12 -0.04 3.68 3.61 1sqqC1 PRO 261 HD3 -0.52 0.28 -0.17 -0.04 3.65 3.20 1sqqC1 LEU 262 H -0.00 -0.04 -0.53 -0.55 8.37 7.26 1sqqC1 LEU 262 HA 0.13 0.24 0.77 -0.75 4.35 4.74 1sqqC1 LEU 262 HB2 0.01 -0.00 -0.06 -0.04 1.64 1.55 1sqqC1 LEU 262 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 1sqqC1 LEU 262 HG -0.04 -0.11 -0.20 -0.04 1.64 1.25 1sqqC1 LEU 262 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 1sqqC1 LEU 262 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1sqqC1 ASN 263 H 0.11 -0.00 -0.15 -0.55 8.53 7.95 1sqqC1 ASN 263 HA -0.04 0.11 0.74 -0.75 4.76 4.82 1sqqC1 ASN 263 HB2 0.07 -0.01 0.11 -0.04 2.88 3.01 1sqqC1 ASN 263 HB3 -0.13 0.07 -0.21 -0.04 2.79 2.48 1sqqC1 ASN 263 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.95 1sqqC1 ASN 263 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1sqqC1 THR 264 H -0.77 0.06 -0.06 -0.55 8.28 6.96 1sqqC1 THR 264 HA -1.55 0.04 0.33 -0.75 4.39 2.46 1sqqC1 THR 264 HB -0.35 -0.04 -0.29 -0.04 4.32 3.60 1sqqC1 THR 264 HG23 -0.46 0.09 -0.05 -0.04 1.22 0.75 1sqqC1 PRO 265 HA -0.12 0.09 0.63 -0.51 4.44 4.53 1sqqC1 PRO 265 HB2 -0.24 0.29 -0.06 -0.04 2.28 2.23 1sqqC1 PRO 265 HB3 -0.09 -0.04 0.12 -0.04 2.02 1.97 1sqqC1 PRO 265 HG2 -0.06 -0.02 -0.03 -0.04 2.03 1.88 1sqqC1 PRO 265 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 1sqqC1 PRO 265 HD2 -0.83 0.12 0.15 -0.04 3.68 3.08 1sqqC1 PRO 265 HD3 -0.88 0.02 0.11 -0.04 3.65 2.86 1sqqC1 PRO 266 HA -0.04 0.10 0.12 -0.51 4.44 4.11 1sqqC1 PRO 266 HB2 0.11 -0.11 0.12 -0.04 2.28 2.36 1sqqC1 PRO 266 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1sqqC1 PRO 266 HG2 0.08 0.01 0.09 -0.04 2.03 2.17 1sqqC1 PRO 266 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 1sqqC1 PRO 266 HD2 0.18 0.08 0.14 -0.04 3.68 4.04 1sqqC1 PRO 266 HD3 0.01 0.08 0.23 -0.04 3.65 3.93 1sqqC1 HIS 267 H 0.38 0.02 0.04 -0.55 8.41 8.31 1sqqC1 HIS 267 HA -0.00 0.12 0.62 -0.75 4.63 4.61 1sqqC1 HIS 267 HB2 0.02 0.07 -0.11 -0.04 3.26 3.20 1sqqC1 HIS 267 HB3 0.01 0.01 0.05 -0.04 3.20 3.22 1sqqC1 HIS 267 HD2 0.02 0.07 -0.06 -0.04 6.97 6.95 1sqqC1 HIS 267 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 1sqqC1 ILE 268 H 0.03 0.23 -0.08 -0.55 8.25 7.88 1sqqC1 ILE 268 HA -0.17 0.07 0.17 -0.75 4.18 3.49 1sqqC1 ILE 268 HB 0.06 0.03 0.10 -0.04 1.89 2.04 1sqqC1 ILE 268 HG12 -0.03 -0.11 -0.05 -0.04 1.49 1.26 1sqqC1 ILE 268 HG13 -0.15 0.18 -0.30 -0.04 1.21 0.90 1sqqC1 ILE 268 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1sqqC1 ILE 268 HD13 -0.10 0.01 -0.06 -0.04 0.88 0.69 1sqqC1 LYS 269 H -0.13 0.11 -0.24 -0.55 8.42 7.60 1sqqC1 LYS 269 HA -0.03 0.31 0.81 -0.75 4.32 4.66 1sqqC1 LYS 269 HB2 0.13 0.11 -0.04 -0.04 1.87 2.03 1sqqC1 LYS 269 HB3 0.43 -0.14 -0.02 -0.04 1.79 2.02 1sqqC1 LYS 269 HG2 0.19 -0.13 -0.04 -0.04 1.46 1.44 1sqqC1 LYS 269 HG3 0.05 0.25 -0.24 -0.04 1.46 1.48 1sqqC1 LYS 269 HD2 0.06 0.03 -0.06 -0.04 1.69 1.68 1sqqC1 LYS 269 HD3 0.07 0.02 -0.03 -0.04 1.68 1.71 1sqqC1 LYS 269 HE2 0.09 -0.10 -0.02 -0.04 2.99 2.92 1sqqC1 LYS 269 HE3 0.08 -0.04 0.00 -0.04 2.99 2.99 1sqqC1 PRO 270 HA -0.25 -0.01 0.52 -0.51 4.44 4.18 1sqqC1 PRO 270 HB2 -0.16 0.11 -0.17 -0.04 2.28 2.02 1sqqC1 PRO 270 HB3 -0.16 -0.04 0.04 -0.04 2.02 1.82 1sqqC1 PRO 270 HG2 -0.32 0.02 -0.12 -0.04 2.03 1.58 1sqqC1 PRO 270 HG3 -0.78 0.04 -0.03 -0.04 2.03 1.22 1sqqC1 PRO 270 HD2 -0.21 0.20 0.15 -0.04 3.68 3.78 1sqqC1 PRO 270 HD3 -0.76 0.31 0.00 -0.04 3.65 3.16 1sqqC1 GLU 271 H -0.48 0.09 0.08 -0.55 8.60 7.75 1sqqC1 GLU 271 HA -0.28 0.20 0.68 -0.75 4.29 4.14 1sqqC1 GLU 271 HB2 -1.19 -0.02 0.04 -0.04 2.09 0.87 1sqqC1 GLU 271 HB3 -1.35 -0.07 0.03 -0.04 1.99 0.56 1sqqC1 GLU 271 HG2 -0.81 -0.01 0.07 -0.04 2.34 1.55 1sqqC1 GLU 271 HG3 -0.52 0.04 0.02 -0.04 2.34 1.83 1sqqC1 TRP 272 H -0.12 0.23 0.11 -0.55 7.97 7.63 1sqqC1 TRP 272 HA -0.09 0.14 0.12 -0.75 4.62 4.04 1sqqC1 TRP 272 HB2 0.03 0.02 0.05 -0.04 3.23 3.30 1sqqC1 TRP 272 HB3 -0.02 0.09 0.10 -0.04 3.23 3.36 1sqqC1 TRP 272 HD1 0.02 0.06 0.08 -0.04 7.22 7.35 1sqqC1 TRP 272 HE1 0.17 -0.00 -0.00 -0.04 10.20 10.32 1sqqC1 TRP 272 HE3 0.17 -0.03 -0.35 -0.04 7.59 7.33 1sqqC1 TRP 272 HZ2 0.20 0.11 -0.02 -0.04 7.44 7.69 1sqqC1 TRP 272 HZ3 0.48 0.02 -0.10 -0.04 7.13 7.48 1sqqC1 TRP 272 HH2 0.30 0.01 -0.26 -0.04 7.19 7.19 1sqqC1 TYR 273 H -1.63 0.07 -0.34 -0.55 8.29 5.84 1sqqC1 TYR 273 HA -0.24 0.14 0.47 -0.75 4.56 4.17 1sqqC1 TYR 273 HB2 -1.36 0.06 0.10 -0.04 3.06 1.81 1sqqC1 TYR 273 HB3 -1.73 0.01 0.04 -0.04 2.98 1.26 1sqqC1 TYR 273 HD2 -2.27 0.01 -0.13 -0.04 7.15 4.73 1sqqC1 TYR 273 HE2 -0.60 0.02 -0.11 -0.04 6.85 6.12 1sqqC1 PHE 274 H -0.49 0.47 -0.29 -0.55 8.34 7.48 1sqqC1 PHE 274 HA -0.12 0.22 0.87 -0.75 4.62 4.84 1sqqC1 PHE 274 HB2 -0.28 0.07 0.01 -0.04 3.15 2.90 1sqqC1 PHE 274 HB3 -0.19 -0.01 0.08 -0.04 3.06 2.89 1sqqC1 PHE 274 HD2 -0.22 0.01 -0.04 -0.04 7.28 6.99 1sqqC1 PHE 274 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 1sqqC1 PHE 274 HZ 0.05 0.07 -0.04 -0.04 7.32 7.36 1sqqC1 LEU 275 H 0.07 0.37 -0.27 -0.55 8.37 7.99 1sqqC1 LEU 275 HA 0.09 0.06 0.07 -0.75 4.35 3.82 1sqqC1 LEU 275 HB2 0.21 0.08 0.22 -0.04 1.64 2.11 1sqqC1 LEU 275 HB3 0.13 0.26 0.15 -0.04 1.64 2.14 1sqqC1 LEU 275 HG 0.07 -0.09 -0.22 -0.04 1.64 1.36 1sqqC1 LEU 275 HD13 0.17 0.03 -0.04 -0.04 0.93 1.05 1sqqC1 LEU 275 HD23 0.03 0.03 -0.30 -0.04 0.89 0.61 1sqqC1 PHE 276 H 0.32 0.16 -0.16 -0.55 8.34 8.11 1sqqC1 PHE 276 HA -0.00 -0.00 -0.09 -0.75 4.62 3.77 1sqqC1 PHE 276 HB2 -0.07 0.04 0.10 -0.04 3.15 3.18 1sqqC1 PHE 276 HB3 -0.01 -0.01 0.06 -0.04 3.06 3.07 1sqqC1 PHE 276 HD2 -0.16 -0.01 -0.11 -0.04 7.28 6.96 1sqqC1 PHE 276 HE2 -0.10 0.10 -0.02 -0.04 7.38 7.32 1sqqC1 PHE 276 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1sqqC1 ALA 277 H -0.77 0.18 -0.47 -0.55 8.40 6.80 1sqqC1 ALA 277 HA -0.60 0.04 0.10 -0.75 4.34 3.12 1sqqC1 ALA 277 HB3 -0.74 0.02 0.01 -0.04 1.41 0.66 1sqqC1 TYR 278 H -0.05 0.66 0.03 -0.55 8.29 8.39 1sqqC1 TYR 278 HA -0.13 0.01 0.55 -0.75 4.56 4.24 1sqqC1 TYR 278 HB2 -0.09 -0.04 0.02 -0.04 3.06 2.91 1sqqC1 TYR 278 HB3 -0.07 0.04 0.09 -0.04 2.98 2.99 1sqqC1 TYR 278 HD2 -0.07 0.02 0.01 -0.04 7.15 7.07 1sqqC1 TYR 278 HE2 -0.02 0.04 0.02 -0.04 6.85 6.85 1sqqC1 ALA 279 H 0.01 0.58 0.03 -0.55 8.40 8.47 1sqqC1 ALA 279 HA -0.15 0.04 0.41 -0.75 4.34 3.89 1sqqC1 ALA 279 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 1sqqC1 ILE 280 H -0.11 0.44 -0.08 -0.55 8.25 7.94 1sqqC1 ILE 280 HA -0.02 -0.03 0.22 -0.75 4.18 3.60 1sqqC1 ILE 280 HB -0.14 0.07 0.15 -0.04 1.89 1.93 1sqqC1 ILE 280 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1sqqC1 ILE 280 HG13 -0.08 0.04 0.06 -0.04 1.21 1.19 1sqqC1 ILE 280 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 1sqqC1 ILE 280 HD13 -0.42 -0.02 -0.03 -0.04 0.88 0.36 1sqqC1 LEU 281 H -0.12 0.42 -0.32 -0.55 8.37 7.80 1sqqC1 LEU 281 HA -0.05 0.02 0.26 -0.75 4.35 3.82 1sqqC1 LEU 281 HB2 -0.07 -0.10 0.09 -0.04 1.64 1.53 1sqqC1 LEU 281 HB3 -0.12 0.13 0.27 -0.04 1.64 1.88 1sqqC1 LEU 281 HG -0.14 0.09 -0.34 -0.04 1.64 1.21 1sqqC1 LEU 281 HD13 -0.04 -0.05 -0.15 -0.04 0.93 0.65 1sqqC1 LEU 281 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1sqqC1 ARG 282 H -0.24 0.56 -0.01 -0.55 8.46 8.23 1sqqC1 ARG 282 HA -0.12 0.17 0.57 -0.75 4.34 4.20 1sqqC1 ARG 282 HB2 -0.18 -0.07 0.13 -0.04 1.90 1.74 1sqqC1 ARG 282 HB3 -0.30 -0.07 0.05 -0.04 1.80 1.43 1sqqC1 ARG 282 HG2 -0.37 0.29 0.10 -0.04 1.67 1.65 1sqqC1 ARG 282 HG3 -0.24 -0.04 -0.04 -0.04 1.67 1.32 1sqqC1 ARG 282 HD2 -0.39 -0.09 -0.00 -0.04 3.22 2.70 1sqqC1 ARG 282 HD3 -1.28 -0.03 -0.05 -0.04 3.22 1.81 1sqqC1 SER 283 H -0.08 0.39 -0.49 -0.55 8.46 7.73 1sqqC1 SER 283 HA -0.05 -0.01 0.35 -0.75 4.49 4.03 1sqqC1 SER 283 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 1sqqC1 SER 283 HB3 -0.00 -0.16 -0.06 -0.04 3.93 3.67 1sqqC1 ILE 284 H -0.03 0.31 -0.13 -0.55 8.25 7.85 1sqqC1 ILE 284 HA -0.02 0.07 0.72 -0.75 4.18 4.20 1sqqC1 ILE 284 HB -0.03 0.13 -0.04 -0.04 1.89 1.91 1sqqC1 ILE 284 HG12 -0.01 0.02 -0.13 -0.04 1.49 1.33 1sqqC1 ILE 284 HG13 -0.01 0.13 -0.08 -0.04 1.21 1.20 1sqqC1 ILE 284 HG23 -0.02 -0.10 -0.08 -0.04 0.93 0.69 1sqqC1 ILE 284 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1sqqC1 PRO 285 HA -0.02 0.17 0.44 -0.51 4.44 4.53 1sqqC1 PRO 285 HB2 -0.01 -0.08 0.09 -0.04 2.28 2.24 1sqqC1 PRO 285 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1sqqC1 PRO 285 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1sqqC1 PRO 285 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 1sqqC1 PRO 285 HD2 -0.01 -0.04 0.20 -0.04 3.68 3.78 1sqqC1 PRO 285 HD3 -0.01 0.30 0.22 -0.04 3.65 4.12 1sqqC1 ASN 286 H -0.02 0.06 -0.13 -0.55 8.53 7.90 1sqqC1 ASN 286 HA -0.01 0.01 0.22 -0.75 4.76 4.22 1sqqC1 ASN 286 HB2 -0.01 0.09 0.12 -0.04 2.88 3.03 1sqqC1 ASN 286 HB3 -0.02 -0.13 0.09 -0.04 2.79 2.69 1sqqC1 ASN 286 HD21 -0.01 0.04 0.05 -0.04 7.03 7.08 1sqqC1 ASN 286 HD22 -0.01 0.06 0.05 -0.04 7.74 7.80 1sqqC1 LYS 287 H -0.00 0.16 0.19 -0.55 8.42 8.21 1sqqC1 LYS 287 HA -0.01 0.21 0.65 -0.75 4.32 4.41 1sqqC1 LYS 287 HB2 0.00 -0.07 0.20 -0.04 1.87 1.97 1sqqC1 LYS 287 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 1sqqC1 LYS 287 HG2 0.01 0.06 0.08 -0.04 1.46 1.57 1sqqC1 LYS 287 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 1sqqC1 LYS 287 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 1sqqC1 LYS 287 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1sqqC1 LYS 287 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.81 1sqqC1 LYS 287 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 1sqqC1 LEU 288 H -0.01 0.08 -0.02 -0.55 8.37 7.87 1sqqC1 LEU 288 HA -0.01 0.13 0.20 -0.75 4.35 3.91 1sqqC1 LEU 288 HB2 -0.01 0.18 0.10 -0.04 1.64 1.87 1sqqC1 LEU 288 HB3 -0.01 -0.10 0.12 -0.04 1.64 1.60 1sqqC1 LEU 288 HG -0.02 -0.03 -0.27 -0.04 1.64 1.28 1sqqC1 LEU 288 HD13 -0.01 0.07 -0.00 -0.04 0.93 0.94 1sqqC1 LEU 288 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1sqqC1 GLY 289 H -0.02 0.00 -0.09 -0.55 8.43 7.77 1sqqC1 GLY 289 HA2 -0.03 0.05 0.39 -0.51 4.01 3.90 1sqqC1 GLY 289 HA3 -0.03 0.03 0.25 -0.51 4.01 3.76 1sqqC1 GLY 290 H -0.02 0.36 -0.55 -0.55 8.43 7.68 1sqqC1 GLY 290 HA2 -0.03 0.04 0.30 -0.51 4.01 3.82 1sqqC1 GLY 290 HA3 -0.03 0.29 0.35 -0.51 4.01 4.11 1sqqC1 VAL 291 H -0.02 0.54 -0.03 -0.55 8.24 8.18 1sqqC1 VAL 291 HA -0.02 0.02 0.48 -0.75 4.13 3.85 1sqqC1 VAL 291 HB -0.02 0.07 0.14 -0.04 2.12 2.26 1sqqC1 VAL 291 HG13 -0.02 0.03 0.02 -0.04 0.97 0.96 1sqqC1 VAL 291 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.80 1sqqC1 LEU 292 H -0.02 0.76 -0.03 -0.55 8.37 8.54 1sqqC1 LEU 292 HA 0.00 -0.04 0.42 -0.75 4.35 3.98 1sqqC1 LEU 292 HB2 -0.03 0.22 0.12 -0.04 1.64 1.91 1sqqC1 LEU 292 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1sqqC1 LEU 292 HG -0.04 -0.04 0.06 -0.04 1.64 1.58 1sqqC1 LEU 292 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1sqqC1 LEU 292 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1sqqC1 ALA 293 H 0.00 0.57 -0.29 -0.55 8.40 8.13 1sqqC1 ALA 293 HA 0.08 -0.03 0.43 -0.75 4.34 4.07 1sqqC1 ALA 293 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1sqqC1 LEU 294 H 0.02 0.51 -0.06 -0.55 8.37 8.30 1sqqC1 LEU 294 HA 0.02 0.04 0.52 -0.75 4.35 4.18 1sqqC1 LEU 294 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 1sqqC1 LEU 294 HB3 -0.02 0.08 0.20 -0.04 1.64 1.86 1sqqC1 LEU 294 HG -0.06 -0.03 -0.35 -0.04 1.64 1.16 1sqqC1 LEU 294 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 1sqqC1 LEU 294 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1sqqC1 ALA 295 H 0.03 0.51 0.04 -0.55 8.40 8.44 1sqqC1 ALA 295 HA 0.06 -0.02 0.55 -0.75 4.34 4.17 1sqqC1 ALA 295 HB3 0.06 0.05 0.11 -0.04 1.41 1.58 1sqqC1 PHE 296 H 0.25 0.51 -0.29 -0.55 8.34 8.26 1sqqC1 PHE 296 HA 0.13 -0.10 -0.11 -0.75 4.62 3.79 1sqqC1 PHE 296 HB2 0.02 0.11 0.12 -0.04 3.15 3.36 1sqqC1 PHE 296 HB3 0.04 0.11 0.12 -0.04 3.06 3.29 1sqqC1 PHE 296 HD2 -0.14 -0.02 -0.07 -0.04 7.28 7.01 1sqqC1 PHE 296 HE2 0.05 0.01 -0.07 -0.04 7.38 7.33 1sqqC1 PHE 296 HZ 0.09 0.02 -0.03 -0.04 7.32 7.35 1sqqC1 SER 297 H 0.24 0.30 -0.62 -0.55 8.46 7.84 1sqqC1 SER 297 HA 0.21 -0.01 0.16 -0.75 4.49 4.11 1sqqC1 SER 297 HB2 -0.17 -0.11 0.10 -0.04 3.95 3.72 1sqqC1 SER 297 HB3 0.16 0.16 0.16 -0.04 3.93 4.37 1sqqC1 ILE 298 H 0.14 0.51 -0.06 -0.55 8.25 8.29 1sqqC1 ILE 298 HA 0.16 0.16 1.00 -0.75 4.18 4.74 1sqqC1 ILE 298 HB 0.10 0.06 0.18 -0.04 1.89 2.19 1sqqC1 ILE 298 HG12 0.27 -0.05 -0.01 -0.04 1.49 1.66 1sqqC1 ILE 298 HG13 0.26 0.09 -0.25 -0.04 1.21 1.27 1sqqC1 ILE 298 HG23 0.11 -0.02 -0.04 -0.04 0.93 0.94 1sqqC1 ILE 298 HD13 0.07 0.05 -0.03 -0.04 0.88 0.93 1sqqC1 LEU 299 H 0.13 0.42 0.10 -0.55 8.37 8.48 1sqqC1 LEU 299 HA 0.10 -0.03 0.39 -0.75 4.35 4.05 1sqqC1 LEU 299 HB2 0.28 0.06 -0.12 -0.04 1.64 1.81 1sqqC1 LEU 299 HB3 0.17 -0.02 0.04 -0.04 1.64 1.79 1sqqC1 LEU 299 HG 0.11 0.10 0.06 -0.04 1.64 1.87 1sqqC1 LEU 299 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.92 1sqqC1 LEU 299 HD23 0.07 -0.01 0.00 -0.04 0.89 0.90 1sqqC1 ILE 300 H 0.04 0.39 -0.54 -0.55 8.25 7.58 1sqqC1 ILE 300 HA -0.02 0.02 0.52 -0.75 4.18 3.95 1sqqC1 ILE 300 HB -0.36 0.31 0.07 -0.04 1.89 1.86 1sqqC1 ILE 300 HG12 -0.28 -0.02 -0.08 -0.04 1.49 1.07 1sqqC1 ILE 300 HG13 -0.14 -0.08 0.05 -0.04 1.21 0.99 1sqqC1 ILE 300 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 1sqqC1 ILE 300 HD13 -0.38 -0.00 -0.02 -0.04 0.88 0.43 1sqqC1 LEU 301 H 0.09 0.72 -0.14 -0.55 8.37 8.49 1sqqC1 LEU 301 HA 0.23 0.06 0.52 -0.75 4.35 4.40 1sqqC1 LEU 301 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 1sqqC1 LEU 301 HB3 0.18 -0.03 0.04 -0.04 1.64 1.78 1sqqC1 LEU 301 HG 0.10 0.06 0.06 -0.04 1.64 1.82 1sqqC1 LEU 301 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1sqqC1 LEU 301 HD23 0.23 -0.01 0.00 -0.04 0.89 1.06 1sqqC1 ALA 302 H 0.14 0.20 -0.13 -0.55 8.40 8.06 1sqqC1 ALA 302 HA 0.32 0.06 0.51 -0.75 4.34 4.48 1sqqC1 ALA 302 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 1sqqC1 LEU 303 H 0.13 0.34 -0.84 -0.55 8.37 7.45 1sqqC1 LEU 303 HA 0.08 0.14 0.92 -0.75 4.35 4.74 1sqqC1 LEU 303 HB2 0.08 0.15 0.11 -0.04 1.64 1.94 1sqqC1 LEU 303 HB3 0.05 0.00 -0.06 -0.04 1.64 1.59 1sqqC1 LEU 303 HG 0.23 -0.01 -0.07 -0.04 1.64 1.74 1sqqC1 LEU 303 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.02 1sqqC1 LEU 303 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 1sqqC1 ILE 304 H 0.03 0.27 -0.02 -0.55 8.25 7.98 1sqqC1 ILE 304 HA -0.21 0.06 0.17 -0.75 4.18 3.44 1sqqC1 ILE 304 HB -0.23 0.13 0.19 -0.04 1.89 1.94 1sqqC1 ILE 304 HG12 -0.25 0.02 0.02 -0.04 1.49 1.24 1sqqC1 ILE 304 HG13 -0.13 0.05 0.05 -0.04 1.21 1.14 1sqqC1 ILE 304 HG23 -1.20 -0.01 -0.11 -0.04 0.93 -0.42 1sqqC1 ILE 304 HD13 -0.06 -0.03 -0.00 -0.04 0.88 0.74 1sqqC1 PRO 305 HA -0.01 0.02 0.25 -0.51 4.44 4.20 1sqqC1 PRO 305 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1sqqC1 PRO 305 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1sqqC1 PRO 305 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1sqqC1 PRO 305 HG3 -0.29 0.16 -0.03 -0.04 2.03 1.83 1sqqC1 PRO 305 HD2 -0.00 0.11 -0.32 -0.04 3.68 3.43 1sqqC1 PRO 305 HD3 -0.59 0.07 0.06 -0.04 3.65 3.16 1sqqC1 LEU 306 H -0.02 0.57 -0.28 -0.55 8.37 8.09 1sqqC1 LEU 306 HA 0.01 -0.02 0.25 -0.75 4.35 3.84 1sqqC1 LEU 306 HB2 0.02 0.19 0.18 -0.04 1.64 2.00 1sqqC1 LEU 306 HB3 0.02 -0.04 0.10 -0.04 1.64 1.67 1sqqC1 LEU 306 HG 0.02 -0.03 0.03 -0.04 1.64 1.61 1sqqC1 LEU 306 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1sqqC1 LEU 306 HD23 0.02 -0.02 0.04 -0.04 0.89 0.90 1sqqC1 LEU 307 H -0.06 0.68 -0.34 -0.55 8.37 8.10 1sqqC1 LEU 307 HA -0.03 0.07 0.66 -0.75 4.35 4.29 1sqqC1 LEU 307 HB2 -0.10 0.07 0.10 -0.04 1.64 1.67 1sqqC1 LEU 307 HB3 -0.06 -0.03 0.15 -0.04 1.64 1.65 1sqqC1 LEU 307 HG -0.01 -0.10 -0.23 -0.04 1.64 1.26 1sqqC1 LEU 307 HD13 -0.05 0.02 -0.23 -0.04 0.93 0.63 1sqqC1 LEU 307 HD23 -0.01 0.01 0.03 -0.04 0.89 0.89 1sqqC1 HIS 308 H 0.07 0.25 -0.21 -0.55 8.41 7.97 1sqqC1 HIS 308 HA -0.04 0.16 0.55 -0.75 4.63 4.54 1sqqC1 HIS 308 HB2 0.11 0.05 0.06 -0.04 3.26 3.44 1sqqC1 HIS 308 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.20 1sqqC1 HIS 308 HD2 -0.08 0.05 -0.16 -0.04 6.97 6.74 1sqqC1 HIS 308 HE1 -0.09 0.22 0.11 -0.04 7.75 7.94 1sqqC1 THR 309 H -0.02 0.10 -0.04 -0.55 8.28 7.78 1sqqC1 THR 309 HA -0.08 -0.03 0.30 -0.75 4.39 3.84 1sqqC1 THR 309 HB -0.10 0.02 -0.44 -0.04 4.32 3.76 1sqqC1 THR 309 HG23 -0.16 0.17 0.07 -0.04 1.22 1.26 1sqqC1 SER 310 H -0.59 0.66 -0.05 -0.55 8.46 7.94 1sqqC1 SER 310 HA -0.15 0.03 0.26 -0.75 4.49 3.87 1sqqC1 SER 310 HB2 -0.22 -0.11 0.15 -0.04 3.95 3.73 1sqqC1 SER 310 HB3 -0.59 0.20 0.13 -0.04 3.93 3.62 1sqqC1 LYS 311 H -0.17 0.08 0.18 -0.55 8.42 7.96 1sqqC1 LYS 311 HA -0.27 0.17 0.46 -0.75 4.32 3.93 1sqqC1 LYS 311 HB2 -0.64 -0.03 0.16 -0.04 1.87 1.31 1sqqC1 LYS 311 HB3 -1.34 -0.02 0.11 -0.04 1.79 0.51 1sqqC1 LYS 311 HG2 -0.37 0.05 0.01 -0.04 1.46 1.11 1sqqC1 LYS 311 HG3 -0.28 0.06 0.02 -0.04 1.46 1.22 1sqqC1 LYS 311 HD2 -0.26 0.00 0.03 -0.04 1.69 1.42 1sqqC1 LYS 311 HD3 -0.74 -0.09 0.04 -0.04 1.68 0.85 1sqqC1 LYS 311 HE2 -1.20 0.01 0.03 -0.04 2.99 1.78 1sqqC1 LYS 311 HE3 -0.41 0.03 0.03 -0.04 2.99 2.60 1sqqC1 GLN 312 H -0.09 0.04 -0.16 -0.55 8.47 7.72 1sqqC1 GLN 312 HA -0.05 0.15 0.84 -0.75 4.36 4.56 1sqqC1 GLN 312 HB2 0.09 0.03 -0.04 -0.04 2.15 2.18 1sqqC1 GLN 312 HB3 0.13 -0.06 -0.04 -0.04 2.02 2.00 1sqqC1 GLN 312 HG2 0.29 -0.01 -0.03 -0.04 2.40 2.62 1sqqC1 GLN 312 HG3 0.11 -0.00 -0.23 -0.04 2.39 2.22 1sqqC1 GLN 312 HE21 0.33 0.05 -0.05 -0.04 6.97 7.25 1sqqC1 GLN 312 HE22 0.21 -0.12 -0.04 -0.04 7.69 7.70 1sqqC1 ARG 313 H -0.00 0.09 0.11 -0.55 8.46 8.11 1sqqC1 ARG 313 HA -0.16 0.12 0.35 -0.75 4.34 3.89 1sqqC1 ARG 313 HB2 -0.09 0.06 0.23 -0.04 1.90 2.06 1sqqC1 ARG 313 HB3 -0.09 -0.10 0.27 -0.04 1.80 1.85 1sqqC1 ARG 313 HG2 -0.36 0.06 0.06 -0.04 1.67 1.39 1sqqC1 ARG 313 HG3 -0.30 -0.01 0.07 -0.04 1.67 1.39 1sqqC1 ARG 313 HD2 -0.19 -0.01 0.03 -0.04 3.22 3.01 1sqqC1 ARG 313 HD3 -0.13 -0.12 0.10 -0.04 3.22 3.03 1sqqC1 SER 314 H -0.02 -0.02 -0.02 -0.55 8.46 7.85 1sqqC1 SER 314 HA -0.12 0.17 -0.19 -0.75 4.49 3.60 1sqqC1 SER 314 HB2 0.03 0.00 -0.27 -0.04 3.95 3.67 1sqqC1 SER 314 HB3 -0.08 0.00 -0.08 -0.04 3.93 3.73 1sqqC1 MET 315 H -0.56 0.30 0.20 -0.55 8.47 7.86 1sqqC1 MET 315 HA -0.33 0.22 0.98 -0.75 4.52 4.63 1sqqC1 MET 315 HB2 -1.68 0.24 0.22 -0.04 2.15 0.90 1sqqC1 MET 315 HB3 -1.22 -0.13 0.07 -0.04 2.03 0.71 1sqqC1 MET 315 HG2 -0.39 -0.18 -0.01 -0.04 2.63 2.01 1sqqC1 MET 315 HG3 -0.39 0.16 -0.02 -0.04 2.56 2.27 1sqqC1 MET 315 HE3 -0.15 0.03 -0.07 -0.04 2.10 1.88 1sqqC1 MET 316 H -0.27 0.16 -0.05 -0.55 8.47 7.77 1sqqC1 MET 316 HA -0.07 0.02 0.09 -0.75 4.52 3.81 1sqqC1 MET 316 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1sqqC1 MET 316 HB3 -0.29 0.14 0.19 -0.04 2.03 2.03 1sqqC1 MET 316 HG2 -1.74 0.01 -0.13 -0.04 2.63 0.73 1sqqC1 MET 316 HG3 -0.39 -0.01 -0.13 -0.04 2.56 1.99 1sqqC1 MET 316 HE3 0.06 0.00 -0.06 -0.04 2.10 2.06 1sqqC1 PHE 317 H -0.20 0.10 -0.37 -0.55 8.34 7.32 1sqqC1 PHE 317 HA 0.03 0.18 0.86 -0.75 4.62 4.95 1sqqC1 PHE 317 HB2 0.05 0.03 -0.02 -0.04 3.15 3.18 1sqqC1 PHE 317 HB3 0.04 0.01 0.16 -0.04 3.06 3.23 1sqqC1 PHE 317 HD2 0.06 0.05 -0.06 -0.04 7.28 7.29 1sqqC1 PHE 317 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 1sqqC1 PHE 317 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.27 1sqqC1 ARG 318 H -0.03 0.87 -0.20 -0.55 8.46 8.55 1sqqC1 ARG 318 HA 0.06 0.26 0.78 -0.75 4.34 4.68 1sqqC1 ARG 318 HB2 0.01 -0.10 0.07 -0.04 1.90 1.84 1sqqC1 ARG 318 HB3 0.07 0.12 -0.14 -0.04 1.80 1.81 1sqqC1 ARG 318 HG2 -0.07 0.06 0.03 -0.04 1.67 1.65 1sqqC1 ARG 318 HG3 -0.10 -0.16 0.13 -0.04 1.67 1.51 1sqqC1 ARG 318 HD2 -0.05 -0.08 0.01 -0.04 3.22 3.06 1sqqC1 ARG 318 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.09 1sqqC1 PRO 319 HA 0.06 0.06 0.13 -0.51 4.44 4.17 1sqqC1 PRO 319 HB2 0.05 0.03 0.02 -0.04 2.28 2.34 1sqqC1 PRO 319 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 1sqqC1 PRO 319 HG2 0.05 0.07 0.05 -0.04 2.03 2.16 1sqqC1 PRO 319 HG3 0.07 0.08 0.00 -0.04 2.03 2.14 1sqqC1 PRO 319 HD2 0.04 0.05 0.13 -0.04 3.68 3.87 1sqqC1 PRO 319 HD3 0.07 0.39 0.01 -0.04 3.65 4.09 1sqqC1 LEU 320 H 0.02 0.19 -0.05 -0.55 8.37 7.99 1sqqC1 LEU 320 HA 0.03 0.06 0.47 -0.75 4.35 4.15 1sqqC1 LEU 320 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 1sqqC1 LEU 320 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 1sqqC1 LEU 320 HG 0.01 0.07 0.05 -0.04 1.64 1.72 1sqqC1 LEU 320 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1sqqC1 LEU 320 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1sqqC1 SER 321 H -0.02 0.41 -0.22 -0.55 8.46 8.08 1sqqC1 SER 321 HA -0.02 0.06 0.33 -0.75 4.49 4.10 1sqqC1 SER 321 HB2 -0.13 0.07 -0.04 -0.04 3.95 3.81 1sqqC1 SER 321 HB3 -0.08 0.06 0.05 -0.04 3.93 3.92 1sqqC1 GLN 322 H -0.07 0.53 0.12 -0.55 8.47 8.51 1sqqC1 GLN 322 HA 0.01 0.02 0.57 -0.75 4.36 4.21 1sqqC1 GLN 322 HB2 0.08 0.08 0.08 -0.04 2.15 2.35 1sqqC1 GLN 322 HB3 0.24 -0.02 -0.03 -0.04 2.02 2.17 1sqqC1 GLN 322 HG2 0.08 -0.07 0.02 -0.04 2.40 2.39 1sqqC1 GLN 322 HG3 -0.05 0.17 -0.10 -0.04 2.39 2.37 1sqqC1 GLN 322 HE21 0.23 -0.01 -0.04 -0.04 6.97 7.11 1sqqC1 GLN 322 HE22 0.43 -0.04 -0.04 -0.04 7.69 8.00 1sqqC1 CYS 323 H 0.10 0.42 -0.43 -0.55 8.50 8.04 1sqqC1 CYS 323 HA 0.25 -0.01 0.21 -0.75 4.58 4.27 1sqqC1 CYS 323 HB2 0.07 0.27 0.21 -0.04 2.97 3.48 1sqqC1 CYS 323 HB3 0.09 -0.05 0.08 -0.04 2.97 3.04 1sqqC1 LEU 324 H 0.05 0.23 -0.07 -0.55 8.37 8.04 1sqqC1 LEU 324 HA 0.03 0.00 0.21 -0.75 4.35 3.83 1sqqC1 LEU 324 HB2 -0.01 0.09 0.22 -0.04 1.64 1.90 1sqqC1 LEU 324 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1sqqC1 LEU 324 HG -0.00 0.09 0.01 -0.04 1.64 1.69 1sqqC1 LEU 324 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1sqqC1 LEU 324 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1sqqC1 PHE 325 H 0.09 0.64 -0.17 -0.55 8.34 8.34 1sqqC1 PHE 325 HA -0.22 0.02 0.37 -0.75 4.62 4.04 1sqqC1 PHE 325 HB2 -0.28 0.08 0.11 -0.04 3.15 3.02 1sqqC1 PHE 325 HB3 -0.42 0.15 0.21 -0.04 3.06 2.96 1sqqC1 PHE 325 HD2 -1.28 0.05 -0.08 -0.04 7.28 5.93 1sqqC1 PHE 325 HE2 -1.14 0.01 0.00 -0.04 7.38 6.21 1sqqC1 PHE 325 HZ -0.55 -0.05 -0.02 -0.04 7.32 6.65 1sqqC1 TRP 326 H 0.19 0.52 -0.08 -0.55 7.97 8.05 1sqqC1 TRP 326 HA -0.14 -0.01 0.41 -0.75 4.62 4.13 1sqqC1 TRP 326 HB2 0.06 0.11 0.16 -0.04 3.23 3.51 1sqqC1 TRP 326 HB3 0.02 -0.05 0.08 -0.04 3.23 3.24 1sqqC1 TRP 326 HD1 0.14 0.12 -0.06 -0.04 7.22 7.38 1sqqC1 TRP 326 HE1 0.10 -0.02 -0.01 -0.04 10.20 10.23 1sqqC1 TRP 326 HE3 -0.04 -0.06 0.06 -0.04 7.59 7.51 1sqqC1 TRP 326 HZ2 -0.22 -0.01 -0.01 -0.04 7.44 7.16 1sqqC1 TRP 326 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.10 1sqqC1 TRP 326 HH2 -0.08 -0.02 -0.01 -0.04 7.19 7.04 1sqqC1 ALA 327 H 0.15 0.57 -0.05 -0.55 8.40 8.52 1sqqC1 ALA 327 HA 0.06 -0.05 0.46 -0.75 4.34 4.05 1sqqC1 ALA 327 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 1sqqC1 LEU 328 H -0.14 0.49 -0.20 -0.55 8.37 7.98 1sqqC1 LEU 328 HA -0.11 -0.01 0.41 -0.75 4.35 3.88 1sqqC1 LEU 328 HB2 -0.26 0.10 0.22 -0.04 1.64 1.66 1sqqC1 LEU 328 HB3 -0.44 0.03 0.11 -0.04 1.64 1.30 1sqqC1 LEU 328 HG -0.26 -0.02 0.07 -0.04 1.64 1.39 1sqqC1 LEU 328 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.61 1sqqC1 LEU 328 HD23 -0.26 -0.02 0.06 -0.04 0.89 0.64 1sqqC1 VAL 329 H -0.29 0.46 -0.06 -0.55 8.24 7.80 1sqqC1 VAL 329 HA -0.20 0.01 0.40 -0.75 4.13 3.59 1sqqC1 VAL 329 HB 0.02 0.10 0.26 -0.04 2.12 2.45 1sqqC1 VAL 329 HG13 0.11 -0.02 -0.04 -0.04 0.97 0.98 1sqqC1 VAL 329 HG23 -0.77 0.03 0.03 -0.04 0.95 0.19 1sqqC1 ALA 330 H 0.04 0.84 0.14 -0.55 8.40 8.87 1sqqC1 ALA 330 HA 0.03 -0.03 0.50 -0.75 4.34 4.08 1sqqC1 ALA 330 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 1sqqC1 ASP 331 H 0.00 0.78 -0.14 -0.55 8.40 8.49 1sqqC1 ASP 331 HA 0.06 -0.01 0.65 -0.75 4.63 4.58 1sqqC1 ASP 331 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 1sqqC1 ASP 331 HB3 0.02 0.11 0.12 -0.04 2.70 2.91 1sqqC1 LEU 332 H -0.01 0.65 -0.07 -0.55 8.37 8.39 1sqqC1 LEU 332 HA 0.03 0.01 0.57 -0.75 4.35 4.21 1sqqC1 LEU 332 HB2 -0.11 0.17 0.31 -0.04 1.64 1.97 1sqqC1 LEU 332 HB3 -0.16 -0.10 0.11 -0.04 1.64 1.44 1sqqC1 LEU 332 HG 0.00 0.13 0.10 -0.04 1.64 1.83 1sqqC1 LEU 332 HD13 -0.27 -0.02 -0.00 -0.04 0.93 0.59 1sqqC1 LEU 332 HD23 -0.24 -0.02 0.04 -0.04 0.89 0.64 1sqqC1 LEU 333 H 0.02 0.54 -0.06 -0.55 8.37 8.32 1sqqC1 LEU 333 HA 0.07 -0.03 0.23 -0.75 4.35 3.86 1sqqC1 LEU 333 HB2 0.02 0.03 0.09 -0.04 1.64 1.73 1sqqC1 LEU 333 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 1sqqC1 LEU 333 HG -0.00 0.01 -0.08 -0.04 1.64 1.53 1sqqC1 LEU 333 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1sqqC1 LEU 333 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1sqqC1 THR 334 H 0.11 0.49 -0.20 -0.55 8.28 8.14 1sqqC1 THR 334 HA 0.42 -0.02 0.41 -0.75 4.39 4.44 1sqqC1 THR 334 HB 0.19 0.04 -0.01 -0.04 4.32 4.49 1sqqC1 THR 334 HG23 0.37 -0.03 0.02 -0.04 1.22 1.53 1sqqC1 LEU 335 H 0.13 0.48 -0.25 -0.55 8.37 8.18 1sqqC1 LEU 335 HA 0.06 -0.01 0.16 -0.75 4.35 3.81 1sqqC1 LEU 335 HB2 0.11 0.07 0.26 -0.04 1.64 2.04 1sqqC1 LEU 335 HB3 0.09 0.07 0.18 -0.04 1.64 1.94 1sqqC1 LEU 335 HG 0.08 -0.04 -0.01 -0.04 1.64 1.62 1sqqC1 LEU 335 HD13 0.04 0.02 -0.20 -0.04 0.93 0.75 1sqqC1 LEU 335 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.76 1sqqC1 THR 336 H 0.16 0.60 -0.15 -0.55 8.28 8.34 1sqqC1 THR 336 HA 0.17 -0.11 0.08 -0.75 4.39 3.78 1sqqC1 THR 336 HB 0.27 -0.11 0.12 -0.04 4.32 4.55 1sqqC1 THR 336 HG23 0.15 0.00 -0.02 -0.04 1.22 1.31 1sqqC1 TRP 337 H 0.32 0.54 -0.04 -0.55 7.97 8.24 1sqqC1 TRP 337 HA -0.01 -0.03 0.32 -0.75 4.62 4.16 1sqqC1 TRP 337 HB2 -0.01 -0.07 0.12 -0.04 3.23 3.24 1sqqC1 TRP 337 HB3 -0.01 0.18 0.23 -0.04 3.23 3.59 1sqqC1 TRP 337 HD1 -0.04 -0.00 0.00 -0.04 7.22 7.14 1sqqC1 TRP 337 HE1 0.01 -0.03 -0.05 -0.04 10.20 10.08 1sqqC1 TRP 337 HE3 0.00 0.07 0.08 -0.04 7.59 7.70 1sqqC1 TRP 337 HZ2 0.31 -0.04 -0.03 -0.04 7.44 7.64 1sqqC1 TRP 337 HZ3 0.05 -0.04 -0.03 -0.04 7.13 7.06 1sqqC1 TRP 337 HH2 0.16 -0.07 -0.03 -0.04 7.19 7.20 1sqqC1 ILE 338 H -0.05 0.53 -0.20 -0.55 8.25 7.98 1sqqC1 ILE 338 HA -1.00 -0.04 0.16 -0.75 4.18 2.54 1sqqC1 ILE 338 HB -0.18 0.09 0.06 -0.04 1.89 1.82 1sqqC1 ILE 338 HG12 -0.77 0.02 -0.00 -0.04 1.49 0.69 1sqqC1 ILE 338 HG13 -0.25 -0.10 -0.08 -0.04 1.21 0.74 1sqqC1 ILE 338 HG23 -0.23 -0.01 -0.12 -0.04 0.93 0.52 1sqqC1 ILE 338 HD13 -0.91 0.03 0.04 -0.04 0.88 -0.00 1sqqC1 GLY 339 H -0.06 0.46 -0.01 -0.55 8.43 8.27 1sqqC1 GLY 339 HA2 -0.03 0.08 0.62 -0.51 4.01 4.17 1sqqC1 GLY 339 HA3 0.06 0.00 0.37 -0.51 4.01 3.93 1sqqC1 GLY 340 H -0.01 0.41 -0.19 -0.55 8.43 8.10 1sqqC1 GLY 340 HA2 0.04 -0.05 0.44 -0.51 4.01 3.94 1sqqC1 GLY 340 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 1sqqC1 GLN 341 H -0.07 0.45 -0.55 -0.55 8.47 7.76 1sqqC1 GLN 341 HA -0.16 0.00 0.51 -0.75 4.36 3.96 1sqqC1 GLN 341 HB2 -0.57 0.19 -0.25 -0.04 2.15 1.47 1sqqC1 GLN 341 HB3 -0.82 0.11 -0.05 -0.04 2.02 1.22 1sqqC1 GLN 341 HG2 -1.35 -0.12 -0.12 -0.04 2.40 0.77 1sqqC1 GLN 341 HG3 -0.84 -0.05 -0.04 -0.04 2.39 1.41 1sqqC1 GLN 341 HE21 0.06 -0.05 0.03 -0.04 6.97 6.97 1sqqC1 GLN 341 HE22 0.03 -0.05 0.04 -0.04 7.69 7.66 1sqqC1 PRO 342 HA -0.00 0.06 0.31 -0.51 4.44 4.30 1sqqC1 PRO 342 HB2 0.10 -0.05 -0.09 -0.04 2.28 2.20 1sqqC1 PRO 342 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 1sqqC1 PRO 342 HG2 0.08 -0.01 0.03 -0.04 2.03 2.09 1sqqC1 PRO 342 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1sqqC1 PRO 342 HD2 0.03 0.06 0.13 -0.04 3.68 3.87 1sqqC1 PRO 342 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 1sqqC1 VAL 343 H -0.00 0.11 0.10 -0.55 8.24 7.90 1sqqC1 VAL 343 HA -0.03 0.19 0.71 -0.75 4.13 4.25 1sqqC1 VAL 343 HB -0.03 -0.05 0.18 -0.04 2.12 2.18 1sqqC1 VAL 343 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1sqqC1 VAL 343 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 1sqqC1 GLU 344 H 0.03 0.39 0.14 -0.55 8.60 8.61 1sqqC1 GLU 344 HA 0.04 0.11 0.40 -0.75 4.29 4.08 1sqqC1 GLU 344 HB2 0.07 -0.00 -0.52 -0.04 2.09 1.60 1sqqC1 GLU 344 HB3 0.06 -0.07 -0.18 -0.04 1.99 1.76 1sqqC1 GLU 344 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.23 1sqqC1 GLU 344 HG3 0.03 0.20 -0.28 -0.04 2.34 2.25 1sqqC1 HIS 345 H 0.09 0.12 0.06 -0.55 8.41 8.14 1sqqC1 HIS 345 HA -0.01 0.04 0.04 -0.75 4.63 3.94 1sqqC1 HIS 345 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 1sqqC1 HIS 345 HB3 -0.05 0.00 0.17 -0.04 3.20 3.28 1sqqC1 HIS 345 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1sqqC1 HIS 345 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.66 1sqqC1 PRO 346 HA -0.69 0.06 0.26 -0.51 4.44 3.56 1sqqC1 PRO 346 HB2 -0.23 -0.07 0.12 -0.04 2.28 2.07 1sqqC1 PRO 346 HB3 -0.34 0.03 0.10 -0.04 2.02 1.77 1sqqC1 PRO 346 HG2 -1.10 0.07 0.11 -0.04 2.03 1.07 1sqqC1 PRO 346 HG3 -0.43 0.04 0.08 -0.04 2.03 1.69 1sqqC1 PRO 346 HD2 -0.27 0.15 -0.15 -0.04 3.68 3.37 1sqqC1 PRO 346 HD3 -0.15 0.04 0.17 -0.04 3.65 3.67 1sqqC1 TYR 347 H 0.16 0.10 0.08 -0.55 8.29 8.08 1sqqC1 TYR 347 HA -0.28 0.00 0.40 -0.75 4.56 3.93 1sqqC1 TYR 347 HB2 -0.14 -0.00 -0.17 -0.04 3.06 2.71 1sqqC1 TYR 347 HB3 -0.18 0.33 -0.11 -0.04 2.98 2.99 1sqqC1 TYR 347 HD2 -0.19 -0.02 -0.01 -0.04 7.15 6.89 1sqqC1 TYR 347 HE2 0.13 -0.02 -0.02 -0.04 6.85 6.90 1sqqC1 ILE 348 H -0.00 0.46 -0.36 -0.55 8.25 7.80 1sqqC1 ILE 348 HA -0.04 0.12 0.55 -0.75 4.18 4.05 1sqqC1 ILE 348 HB -0.00 0.10 0.10 -0.04 1.89 2.04 1sqqC1 ILE 348 HG12 -0.02 0.09 -0.10 -0.04 1.49 1.42 1sqqC1 ILE 348 HG13 0.00 -0.19 -0.07 -0.04 1.21 0.91 1sqqC1 ILE 348 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1sqqC1 ILE 348 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 1sqqC1 THR 349 H -0.04 0.62 0.21 -0.55 8.28 8.52 1sqqC1 THR 349 HA 0.00 0.06 -0.08 -0.75 4.39 3.61 1sqqC1 THR 349 HB 0.01 -0.04 0.06 -0.04 4.32 4.32 1sqqC1 THR 349 HG23 0.02 0.02 0.07 -0.04 1.22 1.28 1sqqC1 ILE 350 H -0.01 0.30 -0.05 -0.55 8.25 7.95 1sqqC1 ILE 350 HA 0.04 0.05 0.58 -0.75 4.18 4.10 1sqqC1 ILE 350 HB 0.08 -0.01 0.01 -0.04 1.89 1.94 1sqqC1 ILE 350 HG12 0.12 -0.07 -0.10 -0.04 1.49 1.40 1sqqC1 ILE 350 HG13 0.21 -0.01 -0.05 -0.04 1.21 1.32 1sqqC1 ILE 350 HG23 0.06 0.05 -0.16 -0.04 0.93 0.84 1sqqC1 ILE 350 HD13 0.17 0.02 -0.18 -0.04 0.88 0.85 1sqqC1 GLY 351 H -0.05 0.31 -0.15 -0.55 8.43 7.99 1sqqC1 GLY 351 HA2 -0.04 -0.06 0.43 -0.51 4.01 3.83 1sqqC1 GLY 351 HA3 -0.08 0.29 0.30 -0.51 4.01 4.00 1sqqC1 GLN 352 H -0.01 0.54 -0.18 -0.55 8.47 8.27 1sqqC1 GLN 352 HA 0.01 0.06 0.42 -0.75 4.36 4.10 1sqqC1 GLN 352 HB2 0.01 0.13 0.11 -0.04 2.15 2.36 1sqqC1 GLN 352 HB3 0.02 -0.09 0.02 -0.04 2.02 1.93 1sqqC1 GLN 352 HG2 -0.01 0.20 0.07 -0.04 2.40 2.62 1sqqC1 GLN 352 HG3 -0.01 0.12 -0.14 -0.04 2.39 2.31 1sqqC1 GLN 352 HE21 0.00 -0.12 0.02 -0.04 6.97 6.83 1sqqC1 GLN 352 HE22 -0.00 0.27 0.09 -0.04 7.69 8.00 1sqqC1 LEU 353 H 0.03 0.34 -0.25 -0.55 8.37 7.94 1sqqC1 LEU 353 HA 0.05 -0.01 0.25 -0.75 4.35 3.89 1sqqC1 LEU 353 HB2 0.05 0.09 0.25 -0.04 1.64 1.98 1sqqC1 LEU 353 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 1sqqC1 LEU 353 HG 0.03 0.23 0.06 -0.04 1.64 1.92 1sqqC1 LEU 353 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.86 1sqqC1 LEU 353 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1sqqC1 ALA 354 H 0.06 0.81 0.11 -0.55 8.40 8.83 1sqqC1 ALA 354 HA 0.08 -0.04 0.59 -0.75 4.34 4.22 1sqqC1 ALA 354 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1sqqC1 SER 355 H 0.06 0.56 -0.22 -0.55 8.46 8.32 1sqqC1 SER 355 HA 0.13 -0.03 0.47 -0.75 4.49 4.30 1sqqC1 SER 355 HB2 0.07 0.22 0.15 -0.04 3.95 4.35 1sqqC1 SER 355 HB3 0.14 -0.05 -0.05 -0.04 3.93 3.93 1sqqC1 VAL 356 H 0.12 0.54 -0.02 -0.55 8.24 8.33 1sqqC1 VAL 356 HA 0.20 -0.00 0.49 -0.75 4.13 4.07 1sqqC1 VAL 356 HB 0.08 0.14 0.16 -0.04 2.12 2.46 1sqqC1 VAL 356 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 1sqqC1 VAL 356 HG23 0.07 0.03 0.05 -0.04 0.95 1.06 1sqqC1 LEU 357 H 0.10 0.49 -0.29 -0.55 8.37 8.12 1sqqC1 LEU 357 HA 0.06 -0.07 0.13 -0.75 4.35 3.72 1sqqC1 LEU 357 HB2 0.06 0.08 0.13 -0.04 1.64 1.87 1sqqC1 LEU 357 HB3 0.07 0.12 0.21 -0.04 1.64 2.00 1sqqC1 LEU 357 HG 0.02 -0.03 -0.12 -0.04 1.64 1.47 1sqqC1 LEU 357 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 1sqqC1 LEU 357 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1sqqC1 TYR 358 H 0.15 0.72 0.02 -0.55 8.29 8.63 1sqqC1 TYR 358 HA -0.13 -0.04 0.48 -0.75 4.56 4.11 1sqqC1 TYR 358 HB2 -0.10 0.00 0.10 -0.04 3.06 3.02 1sqqC1 TYR 358 HB3 -0.19 0.19 0.19 -0.04 2.98 3.14 1sqqC1 TYR 358 HD2 -0.93 -0.00 -0.03 -0.04 7.15 6.14 1sqqC1 TYR 358 HE2 -0.49 -0.01 0.00 -0.04 6.85 6.31 1sqqC1 PHE 359 H 0.16 0.48 -0.07 -0.55 8.34 8.36 1sqqC1 PHE 359 HA -0.11 -0.00 0.35 -0.75 4.62 4.11 1sqqC1 PHE 359 HB2 0.09 0.13 0.15 -0.04 3.15 3.48 1sqqC1 PHE 359 HB3 0.06 -0.07 0.05 -0.04 3.06 3.07 1sqqC1 PHE 359 HD2 0.01 0.11 0.02 -0.04 7.28 7.38 1sqqC1 PHE 359 HE2 -0.34 0.04 -0.10 -0.04 7.38 6.94 1sqqC1 PHE 359 HZ 0.06 0.08 -0.20 -0.04 7.32 7.23 1sqqC1 LEU 360 H 0.09 0.49 -0.27 -0.55 8.37 8.13 1sqqC1 LEU 360 HA 0.06 0.02 0.43 -0.75 4.35 4.10 1sqqC1 LEU 360 HB2 0.07 0.14 -0.01 -0.04 1.64 1.80 1sqqC1 LEU 360 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 1sqqC1 LEU 360 HG 0.02 -0.11 0.02 -0.04 1.64 1.54 1sqqC1 LEU 360 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 1sqqC1 LEU 360 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1sqqC1 LEU 361 H -0.06 0.88 0.11 -0.55 8.37 8.75 1sqqC1 LEU 361 HA -0.06 -0.12 0.50 -0.75 4.35 3.92 1sqqC1 LEU 361 HB2 -0.17 0.16 0.24 -0.04 1.64 1.84 1sqqC1 LEU 361 HB3 -0.12 -0.03 0.09 -0.04 1.64 1.54 1sqqC1 LEU 361 HG -0.04 0.08 0.06 -0.04 1.64 1.70 1sqqC1 LEU 361 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1sqqC1 LEU 361 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 1sqqC1 ILE 362 H -0.26 0.49 -0.04 -0.55 8.25 7.90 1sqqC1 ILE 362 HA -0.18 0.03 0.21 -0.75 4.18 3.48 1sqqC1 ILE 362 HB -0.38 0.07 0.09 -0.04 1.89 1.63 1sqqC1 ILE 362 HG12 -0.32 -0.03 -0.00 -0.04 1.49 1.09 1sqqC1 ILE 362 HG13 -0.43 -0.06 0.09 -0.04 1.21 0.77 1sqqC1 ILE 362 HG23 -0.21 -0.00 -0.10 -0.04 0.93 0.58 1sqqC1 ILE 362 HD13 -0.99 -0.00 -0.03 -0.04 0.88 -0.19 1sqqC1 LEU 363 H -0.05 0.46 -0.11 -0.55 8.37 8.12 1sqqC1 LEU 363 HA -0.00 0.07 0.35 -0.75 4.35 4.02 1sqqC1 LEU 363 HB2 0.10 0.36 0.24 -0.04 1.64 2.31 1sqqC1 LEU 363 HB3 0.07 -0.06 0.02 -0.04 1.64 1.63 1sqqC1 LEU 363 HG 0.10 -0.03 0.03 -0.04 1.64 1.71 1sqqC1 LEU 363 HD13 0.14 -0.00 -0.03 -0.04 0.93 1.00 1sqqC1 LEU 363 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.05 1sqqC1 VAL 364 H -0.02 0.31 -0.14 -0.55 8.24 7.83 1sqqC1 VAL 364 HA -0.00 0.14 0.64 -0.75 4.13 4.15 1sqqC1 VAL 364 HB 0.02 0.10 0.15 -0.04 2.12 2.34 1sqqC1 VAL 364 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 1sqqC1 VAL 364 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 1sqqC1 LEU 365 H -0.03 0.60 0.32 -0.55 8.37 8.72 1sqqC1 LEU 365 HA -0.02 0.02 0.32 -0.75 4.35 3.92 1sqqC1 LEU 365 HB2 -0.03 0.02 0.13 -0.04 1.64 1.73 1sqqC1 LEU 365 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.55 1sqqC1 LEU 365 HG -0.00 0.05 -0.08 -0.04 1.64 1.57 1sqqC1 LEU 365 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1sqqC1 LEU 365 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1sqqC1 MET 366 H -0.06 0.76 0.22 -0.55 8.47 8.84 1sqqC1 MET 366 HA -0.06 -0.09 0.58 -0.75 4.52 4.20 1sqqC1 MET 366 HB2 -0.10 0.26 0.05 -0.04 2.15 2.33 1sqqC1 MET 366 HB3 -0.09 0.04 -0.03 -0.04 2.03 1.90 1sqqC1 MET 366 HG2 -0.06 -0.06 -0.00 -0.04 2.63 2.46 1sqqC1 MET 366 HG3 -0.06 -0.11 -0.01 -0.04 2.56 2.33 1sqqC1 MET 366 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.95 1sqqC1 PRO 367 HA -0.09 0.14 0.53 -0.51 4.44 4.51 1sqqC1 PRO 367 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.24 1sqqC1 PRO 367 HB3 -0.05 -0.02 -0.00 -0.04 2.02 1.90 1sqqC1 PRO 367 HG2 -0.04 0.28 -0.17 -0.04 2.03 2.06 1sqqC1 PRO 367 HG3 -0.07 0.16 0.03 -0.04 2.03 2.11 1sqqC1 PRO 367 HD2 -0.05 -0.11 -0.55 -0.04 3.68 2.92 1sqqC1 PRO 367 HD3 -0.09 0.19 -0.04 -0.04 3.65 3.68 1sqqC1 THR 368 H -0.04 0.48 -0.21 -0.55 8.28 7.97 1sqqC1 THR 368 HA -0.03 0.01 0.47 -0.75 4.39 4.09 1sqqC1 THR 368 HB -0.02 0.09 0.22 -0.04 4.32 4.58 1sqqC1 THR 368 HG23 -0.01 -0.04 -0.01 -0.04 1.22 1.13 1sqqC1 ALA 369 H -0.03 0.59 -0.04 -0.55 8.40 8.36 1sqqC1 ALA 369 HA -0.02 -0.05 0.34 -0.75 4.34 3.86 1sqqC1 ALA 369 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1sqqC1 GLY 370 H -0.07 0.52 -0.23 -0.55 8.43 8.10 1sqqC1 GLY 370 HA2 -0.07 -0.07 0.29 -0.51 4.01 3.64 1sqqC1 GLY 370 HA3 -0.13 0.21 0.33 -0.51 4.01 3.91 1sqqC1 THR 371 H -0.05 0.51 -0.13 -0.55 8.28 8.06 1sqqC1 THR 371 HA -0.03 0.05 0.57 -0.75 4.39 4.23 1sqqC1 THR 371 HB -0.02 0.14 0.18 -0.04 4.32 4.58 1sqqC1 THR 371 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.07 1sqqC1 ILE 372 H -0.01 0.75 0.01 -0.55 8.25 8.45 1sqqC1 ILE 372 HA 0.01 -0.01 0.51 -0.75 4.18 3.94 1sqqC1 ILE 372 HB -0.00 0.11 0.17 -0.04 1.89 2.13 1sqqC1 ILE 372 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1sqqC1 ILE 372 HG13 0.00 -0.00 0.03 -0.04 1.21 1.20 1sqqC1 ILE 372 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1sqqC1 ILE 372 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1sqqC1 GLU 373 H 0.00 0.66 -0.08 -0.55 8.60 8.64 1sqqC1 GLU 373 HA 0.04 -0.03 0.16 -0.75 4.29 3.70 1sqqC1 GLU 373 HB2 0.01 0.18 0.17 -0.04 2.09 2.41 1sqqC1 GLU 373 HB3 0.06 -0.03 0.06 -0.04 1.99 2.04 1sqqC1 GLU 373 HG2 0.02 -0.11 0.03 -0.04 2.34 2.24 1sqqC1 GLU 373 HG3 0.00 0.24 0.07 -0.04 2.34 2.61 1sqqC1 ASN 374 H 0.04 0.44 -0.22 -0.55 8.53 8.25 1sqqC1 ASN 374 HA 0.25 -0.03 0.50 -0.75 4.76 4.72 1sqqC1 ASN 374 HB2 0.03 0.21 0.27 -0.04 2.88 3.35 1sqqC1 ASN 374 HB3 0.10 -0.02 0.13 -0.04 2.79 2.96 1sqqC1 ASN 374 HD21 -0.12 -0.16 0.23 -0.04 7.03 6.94 1sqqC1 ASN 374 HD22 -0.06 0.09 0.08 -0.04 7.74 7.81 1sqqC1 LYS 375 H 0.05 0.52 -0.09 -0.55 8.42 8.34 1sqqC1 LYS 375 HA 0.06 0.04 0.27 -0.75 4.32 3.93 1sqqC1 LYS 375 HB2 0.03 0.15 0.26 -0.04 1.87 2.27 1sqqC1 LYS 375 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1sqqC1 LYS 375 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1sqqC1 LYS 375 HG3 0.03 0.07 0.05 -0.04 1.46 1.57 1sqqC1 LYS 375 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1sqqC1 LYS 375 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 1sqqC1 LYS 375 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1sqqC1 LYS 375 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1sqqC1 LEU 376 H 0.05 0.36 -0.36 -0.55 8.37 7.88 1sqqC1 LEU 376 HA 0.01 0.01 0.28 -0.75 4.35 3.90 1sqqC1 LEU 376 HB2 0.03 0.13 0.10 -0.04 1.64 1.86 1sqqC1 LEU 376 HB3 0.01 -0.05 0.02 -0.04 1.64 1.59 1sqqC1 LEU 376 HG 0.02 -0.00 -0.02 -0.04 1.64 1.59 1sqqC1 LEU 376 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1sqqC1 LEU 376 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1sqqC1 LEU 377 H 0.08 0.39 -0.18 -0.55 8.37 8.11 1sqqC1 LEU 377 HA -0.10 0.11 0.76 -0.75 4.35 4.37 1sqqC1 LEU 377 HB2 0.19 0.08 0.22 -0.04 1.64 2.09 1sqqC1 LEU 377 HB3 -0.34 -0.07 0.19 -0.04 1.64 1.38 1sqqC1 LEU 377 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1sqqC1 LEU 377 HD13 0.10 -0.02 0.01 -0.04 0.93 0.99 1sqqC1 LEU 377 HD23 -0.16 -0.00 0.05 -0.04 0.89 0.73 1sqqC1 LYS 378 H 0.01 0.30 -0.35 -0.55 8.42 7.83 1sqqC1 LYS 378 HA 0.04 0.09 0.18 -0.75 4.32 3.88 1sqqC1 LYS 378 HB2 -0.08 0.10 0.36 -0.04 1.87 2.21 1sqqC1 LYS 378 HB3 -0.01 -0.08 0.24 -0.04 1.79 1.90 1sqqC1 LYS 378 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 1sqqC1 LYS 378 HG3 -0.01 0.11 0.04 -0.04 1.46 1.55 1sqqC1 LYS 378 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 1sqqC1 LYS 378 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.55 1sqqC1 LYS 378 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.82 1sqqC1 LYS 378 HE3 -0.05 0.10 -0.24 -0.04 2.99 2.75 1sqqC1 TRP 379 H 0.24 0.52 -0.10 -0.55 7.97 8.08 1sqqC1 TRP 379 HA -0.01 0.17 0.19 -0.75 4.62 4.22 1sqqC1 TRP 379 HB2 -0.01 0.06 0.02 -0.04 3.23 3.26 1sqqC1 TRP 379 HB3 -0.01 -0.04 0.06 -0.04 3.23 3.20 1sqqC1 TRP 379 HD1 -0.01 0.03 -0.05 -0.04 7.22 7.16 1sqqC1 TRP 379 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.11 1sqqC1 TRP 379 HE3 -0.01 -0.00 0.01 -0.04 7.59 7.55 1sqqC1 TRP 379 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1sqqC1 TRP 379 HZ3 0.01 -0.03 -0.06 -0.04 7.13 7.01 1sqqC1 TRP 379 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.07