============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. TRP 4 1.040 139.288 23.059 15.553 -99.200 -91.000 TRP6 4 1.020 141.510 22.968 16.348 -99.200 -91.000 HIS 18 0.900 123.420 32.044 34.550 -99.200 -91.000 PHE 24 1.000 118.982 31.591 22.641 -99.200 -91.000 TYR 25 0.840 110.994 32.415 22.035 -99.200 -91.000 HIS 28 0.900 114.999 35.582 9.851 -99.200 -91.000 PHE 45 1.000 117.463 31.659 12.071 -99.200 -91.000 TYR 48 0.840 124.369 25.572 13.859 -99.200 -91.000 HIS 49 0.900 116.221 26.125 20.751 -99.200 -91.000 TYR 51 0.840 123.900 20.380 15.604 -99.200 -91.000 PHE 53 1.000 119.300 25.847 24.833 -99.200 -91.000 PHE 73 1.000 122.466 25.126 -5.344 -99.200 -91.000 TYR 82 0.840 131.242 34.579 12.600 -99.200 -91.000 TRP 99 1.040 126.708 32.380 1.328 -99.200 -91.000 TRP6 99 1.020 125.324 30.535 0.826 -99.200 -91.000 PHE 108 1.000 124.658 32.143 20.740 -99.200 -91.000 TYR 113 0.840 130.424 27.614 29.899 -99.200 -91.000 TYR 117 0.840 125.802 23.613 41.521 -99.200 -91.000 PHE 120 1.000 121.247 23.906 28.697 -99.200 -91.000 PHE 133 1.000 144.736 30.432 3.024 -99.200 -91.000 HIS 135 0.900 138.690 24.795 -2.679 -99.200 -91.000 HIS 145 0.900 137.298 0.153 -0.104 -99.200 -91.000 TYR 146 0.840 127.683 2.985 -2.878 -99.200 -91.000 PHE 161 1.000 128.585 19.463 13.739 -99.200 -91.000 PHE 164 1.000 137.752 21.239 6.559 -99.200 -91.000 HIS 168 0.900 138.654 17.185 -5.103 -99.200 -91.000 TRP 169 1.040 131.003 12.328 -4.644 -99.200 -91.000 TRP6 169 1.020 128.661 12.614 -4.534 -99.200 -91.000 HIS 170 0.900 138.950 10.822 -7.517 -99.200 -91.000 PHE 177 1.000 131.086 6.330 -14.350 -99.200 -91.000 TYR 179 0.840 126.824 10.958 -12.345 -99.200 -91.000 PHE 184 1.000 126.710 9.348 -23.048 -99.200 -91.000 TYR 193 0.840 133.868 -1.501 -6.185 -99.200 -91.000 HIS 197 0.900 128.075 -1.965 -3.460 -99.200 -91.000 TYR 199 0.840 127.391 7.441 -4.501 -99.200 -91.000 TYR 210 0.840 122.493 16.709 5.262 -99.200 -91.000 PHE 222 1.000 131.624 13.059 -12.885 -99.200 -91.000 HIS 227 0.900 144.029 7.605 -11.352 -99.200 -91.000 TRP 231 1.040 135.378 6.961 -16.507 -99.200 -91.000 TRP6 231 1.020 134.697 9.133 -17.139 -99.200 -91.000 TYR 243 0.840 146.225 -3.140 -31.708 -99.200 -91.000 PHE 248 1.000 139.985 -2.286 -23.449 -99.200 -91.000 TYR 259 0.840 138.801 14.954 -27.978 -99.200 -91.000 PHE 261 1.000 131.187 9.150 -23.064 -99.200 -91.000 PHE 265 1.000 130.247 11.953 -17.882 -99.200 -91.000 PHE 266 1.000 133.534 16.297 -18.360 -99.200 -91.000 PHE 273 1.000 127.939 16.747 -9.354 -99.200 -91.000 PHE 277 1.000 135.850 27.550 -10.215 -99.200 -91.000 HIS 279 0.900 140.161 18.286 -9.576 -99.200 -91.000 PHE 287 1.000 152.437 10.435 -20.917 -99.200 -91.000 TRP 290 1.040 147.161 7.461 -25.058 -99.200 -91.000 TRP6 290 1.020 147.362 9.435 -23.773 -99.200 -91.000 PHE 299 1.000 145.485 13.219 -33.481 -99.200 -91.000 PHE 305 1.000 150.615 16.796 -30.772 -99.200 -91.000 PHE 309 1.000 153.244 8.771 -27.239 -99.200 -91.000 PHE 315 1.000 144.543 17.213 -30.021 -99.200 -91.000 TYR 316 0.840 141.250 13.759 -22.950 -99.200 -91.000 TRP 334 1.040 143.977 15.544 -9.611 -99.200 -91.000 TRP6 334 1.020 144.054 16.128 -7.325 -99.200 -91.000 PHE 338 1.000 151.813 25.497 -14.362 -99.200 -91.000 TRP 353 1.040 148.912 15.050 -7.319 -99.200 -91.000 TRP6 353 1.020 149.827 12.924 -6.845 -99.200 -91.000 TYR 358 0.840 154.066 21.667 0.269 -99.200 -91.000 PHE 370 1.000 147.225 29.450 -15.873 -99.200 -91.000 TRP 378 1.040 147.176 19.862 5.480 -99.200 -91.000 TRP6 378 1.020 146.927 21.963 4.436 -99.200 -91.000 TYR 379 0.840 147.420 13.152 -1.149 -99.200 -91.000 TYR 385 0.840 151.833 4.679 18.246 -99.200 -91.000 TRP 389 1.040 146.887 16.276 16.981 -99.200 -91.000 TRP6 389 1.020 147.004 18.556 17.582 -99.200 -91.000 TYR 392 0.840 148.073 15.151 8.640 -99.200 -91.000 TYR 393 0.840 147.401 23.892 14.874 -99.200 -91.000 PHE 400 1.000 153.520 30.277 -2.409 -99.200 -91.000 PHE 410 1.000 147.720 28.435 -0.847 -99.200 -91.000 TRP 418 1.040 143.605 10.633 -2.429 -99.200 -91.000 TRP6 418 1.020 142.611 10.914 -4.553 -99.200 -91.000 TYR 421 0.840 145.341 0.199 1.647 -99.200 -91.000 TRP 432 1.040 135.470 14.096 10.616 -99.200 -91.000 TRP6 432 1.020 135.844 16.287 9.821 -99.200 -91.000 TRP 443 1.040 137.686 30.475 10.342 -99.200 -91.000 TRP6 443 1.020 135.733 30.607 9.022 -99.200 -91.000 TYR 455 0.840 146.469 17.401 24.454 -99.200 -91.000 HIS 461 0.900 135.631 21.327 17.486 -99.200 -91.000 TYR 476 0.840 148.767 10.883 25.487 -99.200 -91.000 TYR 479 0.840 136.986 11.872 31.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjxC1 PRO 54 HA -0.02 -0.03 0.07 -0.51 4.44 3.95 2gjxC1 PRO 54 HB2 -0.07 -0.08 0.04 -0.04 2.28 2.13 2gjxC1 PRO 54 HB3 -0.09 -0.03 0.02 -0.04 2.02 1.88 2gjxC1 PRO 54 HG2 -0.19 -0.05 -0.11 -0.04 2.03 1.64 2gjxC1 PRO 54 HG3 -0.37 -0.05 -0.04 -0.04 2.03 1.52 2gjxC1 PRO 54 HD2 -0.23 -0.02 -0.04 -0.04 3.68 3.35 2gjxC1 PRO 54 HD3 -0.69 0.01 -0.05 -0.04 3.65 2.88 2gjxC1 ALA 55 H -0.04 0.37 -0.03 -0.55 8.40 8.17 2gjxC1 ALA 55 HA 0.01 0.08 0.85 -0.75 4.34 4.53 2gjxC1 ALA 55 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2gjxC1 LEU 56 H 0.04 0.13 -0.05 -0.55 8.37 7.94 2gjxC1 LEU 56 HA 0.03 0.19 0.60 -0.75 4.35 4.42 2gjxC1 LEU 56 HB2 0.02 -0.10 0.02 -0.04 1.64 1.54 2gjxC1 LEU 56 HB3 0.00 0.13 -0.10 -0.04 1.64 1.64 2gjxC1 LEU 56 HG 0.02 -0.05 -0.27 -0.04 1.64 1.29 2gjxC1 LEU 56 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2gjxC1 LEU 56 HD23 0.02 0.03 -0.18 -0.04 0.89 0.71 2gjxC1 TRP 57 H -0.01 0.32 0.06 -0.55 7.97 7.80 2gjxC1 TRP 57 HA -0.18 -0.15 0.38 -0.75 4.62 3.92 2gjxC1 TRP 57 HB2 -0.39 0.08 -0.30 -0.04 3.23 2.57 2gjxC1 TRP 57 HB3 -1.46 0.05 0.02 -0.04 3.23 1.79 2gjxC1 TRP 57 HD1 -0.25 0.11 -0.30 -0.04 7.22 6.73 2gjxC1 TRP 57 HE1 0.11 0.06 0.03 -0.04 10.20 10.36 2gjxC1 TRP 57 HE3 -0.09 0.09 -0.20 -0.04 7.59 7.34 2gjxC1 TRP 57 HZ2 0.23 -0.01 -0.47 -0.04 7.44 7.14 2gjxC1 TRP 57 HZ3 -0.05 -0.04 -0.04 -0.04 7.13 6.96 2gjxC1 TRP 57 HH2 0.07 -0.05 -0.07 -0.04 7.19 7.09 2gjxC1 PRO 58 HA -1.19 0.01 0.31 -0.51 4.44 3.06 2gjxC1 PRO 58 HB2 -0.40 0.05 -0.19 -0.04 2.28 1.71 2gjxC1 PRO 58 HB3 -0.45 -0.09 0.09 -0.04 2.02 1.52 2gjxC1 PRO 58 HG2 -0.54 0.11 -0.09 -0.04 2.03 1.47 2gjxC1 PRO 58 HG3 -0.29 -0.01 -0.13 -0.04 2.03 1.55 2gjxC1 PRO 58 HD2 -0.56 0.03 0.06 -0.04 3.68 3.17 2gjxC1 PRO 58 HD3 -0.17 0.20 0.22 -0.04 3.65 3.86 2gjxC1 LEU 59 H -0.39 0.07 0.07 -0.55 8.37 7.58 2gjxC1 LEU 59 HA -0.05 0.12 0.41 -0.75 4.35 4.07 2gjxC1 LEU 59 HB2 -0.08 0.00 0.09 -0.04 1.64 1.60 2gjxC1 LEU 59 HB3 -0.06 -0.05 0.13 -0.04 1.64 1.62 2gjxC1 LEU 59 HG 0.01 0.21 -0.15 -0.04 1.64 1.67 2gjxC1 LEU 59 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2gjxC1 LEU 59 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 2gjxC1 PRO 60 HA 0.27 0.08 0.28 -0.51 4.44 4.56 2gjxC1 PRO 60 HB2 0.06 -0.00 -0.24 -0.04 2.28 2.05 2gjxC1 PRO 60 HB3 0.10 -0.04 -0.02 -0.04 2.02 2.02 2gjxC1 PRO 60 HG2 0.07 0.01 -0.05 -0.04 2.03 2.01 2gjxC1 PRO 60 HG3 0.09 0.13 -0.03 -0.04 2.03 2.17 2gjxC1 PRO 60 HD2 0.03 0.02 0.06 -0.04 3.68 3.75 2gjxC1 PRO 60 HD3 -0.00 0.29 0.19 -0.04 3.65 4.08 2gjxC1 LEU 61 H 0.07 0.02 0.22 -0.55 8.37 8.13 2gjxC1 LEU 61 HA -0.00 0.06 0.55 -0.75 4.35 4.21 2gjxC1 LEU 61 HB2 -0.07 0.07 0.24 -0.04 1.64 1.84 2gjxC1 LEU 61 HB3 -0.05 0.17 0.36 -0.04 1.64 2.07 2gjxC1 LEU 61 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 2gjxC1 LEU 61 HD13 -0.06 -0.00 0.10 -0.04 0.93 0.92 2gjxC1 LEU 61 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 2gjxC1 SER 62 H -0.01 0.26 0.05 -0.55 8.46 8.20 2gjxC1 SER 62 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2gjxC1 SER 62 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.89 2gjxC1 SER 62 HB3 -0.02 -0.02 0.24 -0.04 3.93 4.08 2gjxC1 VAL 63 H 0.01 0.24 0.07 -0.55 8.24 8.01 2gjxC1 VAL 63 HA 0.02 0.22 0.99 -0.75 4.13 4.61 2gjxC1 VAL 63 HB 0.02 -0.02 0.08 -0.04 2.12 2.15 2gjxC1 VAL 63 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.78 2gjxC1 VAL 63 HG23 0.03 0.02 -0.30 -0.04 0.95 0.65 2gjxC1 LYS 64 H 0.02 0.65 0.25 -0.55 8.42 8.78 2gjxC1 LYS 64 HA 0.02 0.13 0.97 -0.75 4.32 4.69 2gjxC1 LYS 64 HB2 0.02 -0.02 0.28 -0.04 1.87 2.10 2gjxC1 LYS 64 HB3 0.02 0.01 0.06 -0.04 1.79 1.83 2gjxC1 LYS 64 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.21 2gjxC1 LYS 64 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 2gjxC1 LYS 64 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2gjxC1 LYS 64 HD3 0.01 0.11 -0.05 -0.04 1.68 1.71 2gjxC1 LYS 64 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 2gjxC1 LYS 64 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2gjxC1 MET 65 H 0.02 0.18 0.10 -0.55 8.47 8.22 2gjxC1 MET 65 HA 0.02 0.21 0.87 -0.75 4.52 4.86 2gjxC1 MET 65 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 2gjxC1 MET 65 HB3 0.02 0.07 -0.06 -0.04 2.03 2.02 2gjxC1 MET 65 HG2 0.02 -0.11 -0.28 -0.04 2.63 2.22 2gjxC1 MET 65 HG3 0.02 0.01 -0.08 -0.04 2.56 2.47 2gjxC1 MET 65 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 2gjxC1 THR 66 H 0.02 0.46 0.27 -0.55 8.28 8.48 2gjxC1 THR 66 HA 0.01 0.16 0.90 -0.75 4.39 4.71 2gjxC1 THR 66 HB 0.01 -0.09 0.16 -0.04 4.32 4.37 2gjxC1 THR 66 HG23 0.02 0.01 -0.12 -0.04 1.22 1.08 2gjxC1 PRO 67 HA 0.02 0.15 0.49 -0.51 4.44 4.59 2gjxC1 PRO 67 HB2 0.02 -0.00 0.02 -0.04 2.28 2.27 2gjxC1 PRO 67 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2gjxC1 PRO 67 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 2gjxC1 PRO 67 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 2gjxC1 PRO 67 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2gjxC1 PRO 67 HD3 0.01 0.17 0.26 -0.04 3.65 4.05 2gjxC1 ASN 68 H 0.01 0.04 -0.38 -0.55 8.53 7.65 2gjxC1 ASN 68 HA 0.00 0.03 0.55 -0.75 4.76 4.59 2gjxC1 ASN 68 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 2gjxC1 ASN 68 HB3 -0.00 0.07 0.00 -0.04 2.79 2.82 2gjxC1 ASN 68 HD21 0.01 -0.02 0.02 -0.04 7.03 7.01 2gjxC1 ASN 68 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 2gjxC1 LEU 69 H -0.03 0.10 0.25 -0.55 8.37 8.14 2gjxC1 LEU 69 HA -0.09 0.21 0.81 -0.75 4.35 4.53 2gjxC1 LEU 69 HB2 -0.08 -0.06 0.13 -0.04 1.64 1.59 2gjxC1 LEU 69 HB3 -0.20 0.03 -0.01 -0.04 1.64 1.42 2gjxC1 LEU 69 HG 0.01 0.13 0.02 -0.04 1.64 1.75 2gjxC1 LEU 69 HD13 0.06 -0.02 0.00 -0.04 0.93 0.92 2gjxC1 LEU 69 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 2gjxC1 LEU 70 H -0.20 0.65 0.36 -0.55 8.37 8.63 2gjxC1 LEU 70 HA -0.20 0.25 0.87 -0.75 4.35 4.52 2gjxC1 LEU 70 HB2 -0.08 0.11 -0.04 -0.04 1.64 1.59 2gjxC1 LEU 70 HB3 -0.03 -0.08 -0.12 -0.04 1.64 1.36 2gjxC1 LEU 70 HG -0.05 -0.01 -0.41 -0.04 1.64 1.12 2gjxC1 LEU 70 HD13 0.01 0.00 -0.30 -0.04 0.93 0.61 2gjxC1 LEU 70 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 2gjxC1 HIS 71 H -0.02 0.29 0.31 -0.55 8.41 8.45 2gjxC1 HIS 71 HA -0.02 0.34 1.20 -0.75 4.63 5.39 2gjxC1 HIS 71 HB2 0.02 -0.04 0.11 -0.04 3.26 3.31 2gjxC1 HIS 71 HB3 0.03 0.07 0.13 -0.04 3.20 3.39 2gjxC1 HIS 71 HD2 0.01 0.11 0.04 -0.04 6.97 7.08 2gjxC1 HIS 71 HE1 -0.01 -0.07 -0.09 -0.04 7.75 7.53 2gjxC1 LEU 72 H 0.17 0.54 0.50 -0.55 8.37 9.04 2gjxC1 LEU 72 HA 0.11 0.27 4.39 -0.75 4.35 8.36 2gjxC1 LEU 72 HB2 0.06 -0.01 0.32 -0.04 1.64 1.97 2gjxC1 LEU 72 HB3 -0.02 0.00 0.26 -0.04 1.64 1.84 2gjxC1 LEU 72 HG -0.09 0.05 -0.79 -0.04 1.64 0.76 2gjxC1 LEU 72 HD13 -0.13 -0.04 -0.50 -0.04 0.93 0.21 2gjxC1 LEU 72 HD23 -0.69 0.01 -0.27 -0.04 0.89 -0.09 2gjxC1 ALA 73 H 0.10 0.29 0.09 -0.55 8.40 8.34 2gjxC1 ALA 73 HA 0.01 0.23 0.86 -0.75 4.34 4.68 2gjxC1 ALA 73 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2gjxC1 PRO 74 HA -2.07 0.14 0.37 -0.51 4.44 2.37 2gjxC1 PRO 74 HB2 -0.36 0.02 -0.01 -0.04 2.28 1.89 2gjxC1 PRO 74 HB3 -0.83 0.12 0.12 -0.04 2.02 1.39 2gjxC1 PRO 74 HG2 -0.12 -0.05 0.10 -0.04 2.03 1.92 2gjxC1 PRO 74 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 2gjxC1 PRO 74 HD2 -0.03 0.09 0.27 -0.04 3.68 3.97 2gjxC1 PRO 74 HD3 -0.19 0.22 0.11 -0.04 3.65 3.75 2gjxC1 GLU 75 H -0.19 0.08 -0.30 -0.55 8.60 7.64 2gjxC1 GLU 75 HA -0.17 0.26 0.91 -0.75 4.29 4.54 2gjxC1 GLU 75 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.01 2gjxC1 GLU 75 HB3 -0.08 -0.01 0.20 -0.04 1.99 2.07 2gjxC1 GLU 75 HG2 -0.10 0.08 -0.04 -0.04 2.34 2.25 2gjxC1 GLU 75 HG3 -0.11 -0.03 -0.15 -0.04 2.34 2.01 2gjxC1 ASN 76 H -0.15 0.52 -0.23 -0.55 8.53 8.12 2gjxC1 ASN 76 HA -0.21 0.07 0.47 -0.75 4.76 4.34 2gjxC1 ASN 76 HB2 -0.02 -0.00 -0.22 -0.04 2.88 2.60 2gjxC1 ASN 76 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 2gjxC1 ASN 76 HD21 0.07 -0.04 0.05 -0.04 7.03 7.07 2gjxC1 ASN 76 HD22 0.04 -0.03 0.01 -0.04 7.74 7.73 2gjxC1 PHE 77 H -0.13 0.17 0.06 -0.55 8.34 7.88 2gjxC1 PHE 77 HA -0.04 0.32 0.96 -0.75 4.62 5.11 2gjxC1 PHE 77 HB2 0.05 -0.07 0.01 -0.04 3.15 3.10 2gjxC1 PHE 77 HB3 0.05 0.04 0.11 -0.04 3.06 3.21 2gjxC1 PHE 77 HD2 0.15 0.07 -0.22 -0.04 7.28 7.23 2gjxC1 PHE 77 HE2 0.11 -0.03 -0.29 -0.04 7.38 7.12 2gjxC1 PHE 77 HZ -0.05 -0.02 -0.23 -0.04 7.32 6.98 2gjxC1 TYR 78 H -0.22 0.41 0.22 -0.55 8.29 8.15 2gjxC1 TYR 78 HA -0.13 0.21 0.88 -0.75 4.56 4.77 2gjxC1 TYR 78 HB2 -0.21 -0.04 0.04 -0.04 3.06 2.81 2gjxC1 TYR 78 HB3 -0.16 -0.03 -0.02 -0.04 2.98 2.73 2gjxC1 TYR 78 HD2 -0.09 0.09 -0.02 -0.04 7.15 7.09 2gjxC1 TYR 78 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.72 2gjxC1 ILE 79 H -0.11 0.21 0.07 -0.55 8.25 7.87 2gjxC1 ILE 79 HA -0.44 0.24 1.02 -0.75 4.18 4.24 2gjxC1 ILE 79 HB -0.26 -0.05 0.20 -0.04 1.89 1.74 2gjxC1 ILE 79 HG12 -0.21 0.03 -0.16 -0.04 1.49 1.11 2gjxC1 ILE 79 HG13 0.05 -0.03 -0.25 -0.04 1.21 0.94 2gjxC1 ILE 79 HG23 -0.74 0.02 -0.04 -0.04 0.93 0.13 2gjxC1 ILE 79 HD13 0.21 0.04 -0.07 -0.04 0.88 1.02 2gjxC1 SER 80 H -0.35 0.21 -0.01 -0.55 8.46 7.76 2gjxC1 SER 80 HA -0.43 0.19 0.92 -0.75 4.49 4.41 2gjxC1 SER 80 HB2 -0.10 -0.00 0.10 -0.04 3.95 3.91 2gjxC1 SER 80 HB3 -0.14 -0.01 -0.06 -0.04 3.93 3.68 2gjxC1 HIS 81 H -0.02 0.09 0.14 -0.55 8.41 8.07 2gjxC1 HIS 81 HA -0.07 0.17 0.75 -0.75 4.63 4.73 2gjxC1 HIS 81 HB2 -0.01 -0.05 0.10 -0.04 3.26 3.25 2gjxC1 HIS 81 HB3 0.00 0.15 0.16 -0.04 3.20 3.47 2gjxC1 HIS 81 HD2 0.05 -0.03 0.02 -0.04 6.97 6.97 2gjxC1 HIS 81 HE1 0.13 -0.06 -0.14 -0.04 7.75 7.63 2gjxC1 SER 82 H 0.03 0.41 0.15 -0.55 8.46 8.51 2gjxC1 SER 82 HA -0.02 0.13 0.46 -0.75 4.49 4.30 2gjxC1 SER 82 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 2gjxC1 SER 82 HB3 -0.02 0.02 -0.17 -0.04 3.93 3.72 2gjxC1 PRO 83 HA -0.01 0.07 0.37 -0.51 4.44 4.36 2gjxC1 PRO 83 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 2gjxC1 PRO 83 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 2gjxC1 PRO 83 HG2 -0.02 0.03 0.07 -0.04 2.03 2.08 2gjxC1 PRO 83 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 2gjxC1 PRO 83 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 2gjxC1 PRO 83 HD3 -0.03 0.20 0.20 -0.04 3.65 3.98 2gjxC1 ASN 84 H -0.00 0.05 -0.27 -0.55 8.53 7.76 2gjxC1 ASN 84 HA -0.01 0.25 0.82 -0.75 4.76 5.07 2gjxC1 ASN 84 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 2gjxC1 ASN 84 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.71 2gjxC1 ASN 84 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2gjxC1 ASN 84 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 2gjxC1 SER 85 H 0.00 0.49 -0.26 -0.55 8.46 8.14 2gjxC1 SER 85 HA 0.01 0.19 0.82 -0.75 4.49 4.75 2gjxC1 SER 85 HB2 0.04 -0.06 0.27 -0.04 3.95 4.16 2gjxC1 SER 85 HB3 0.04 0.21 0.19 -0.04 3.93 4.33 2gjxC1 THR 86 H -0.00 0.34 0.29 -0.55 8.28 8.35 2gjxC1 THR 86 HA -0.02 0.15 0.59 -0.75 4.39 4.35 2gjxC1 THR 86 HB -0.02 -0.15 0.03 -0.04 4.32 4.14 2gjxC1 THR 86 HG23 -0.01 0.06 -0.15 -0.04 1.22 1.09 2gjxC1 ALA 87 H -0.02 0.07 -0.04 -0.55 8.40 7.86 2gjxC1 ALA 87 HA -0.10 0.13 0.92 -0.75 4.34 4.55 2gjxC1 ALA 87 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 2gjxC1 GLY 88 H -0.20 0.05 0.12 -0.55 8.43 7.85 2gjxC1 GLY 88 HA2 -0.63 0.29 0.85 -0.51 4.01 4.01 2gjxC1 GLY 88 HA3 -0.24 0.07 0.33 -0.51 4.01 3.66 2gjxC1 PRO 89 HA 0.11 0.13 0.41 -0.51 4.44 4.57 2gjxC1 PRO 89 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 2gjxC1 PRO 89 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 2gjxC1 PRO 89 HG2 -0.01 0.07 0.09 -0.04 2.03 2.13 2gjxC1 PRO 89 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 2gjxC1 PRO 89 HD2 -0.10 0.11 0.19 -0.04 3.68 3.84 2gjxC1 PRO 89 HD3 -0.15 0.20 0.23 -0.04 3.65 3.89 2gjxC1 SER 90 H -0.10 0.02 -0.55 -0.55 8.46 7.28 2gjxC1 SER 90 HA -0.03 0.18 0.56 -0.75 4.49 4.45 2gjxC1 SER 90 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 2gjxC1 SER 90 HB3 -0.04 0.02 0.03 -0.04 3.93 3.89 2gjxC1 CYS 91 H -0.08 0.53 -0.28 -0.55 8.50 8.12 2gjxC1 CYS 91 HA -0.08 0.07 0.70 -0.75 4.58 4.52 2gjxC1 CYS 91 HB2 -0.10 -0.09 0.13 -0.04 2.97 2.87 2gjxC1 CYS 91 HB3 -0.03 0.15 0.20 -0.04 2.97 3.25 2gjxC1 THR 92 H -0.07 0.28 0.13 -0.55 8.28 8.08 2gjxC1 THR 92 HA -0.06 0.09 0.33 -0.75 4.39 4.00 2gjxC1 THR 92 HB -0.06 0.01 0.13 -0.04 4.32 4.36 2gjxC1 THR 92 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 2gjxC1 LEU 93 H -0.11 0.13 -0.07 -0.55 8.37 7.77 2gjxC1 LEU 93 HA -0.11 0.11 0.37 -0.75 4.35 3.96 2gjxC1 LEU 93 HB2 -0.13 0.13 0.17 -0.04 1.64 1.76 2gjxC1 LEU 93 HB3 -0.19 -0.13 0.10 -0.04 1.64 1.38 2gjxC1 LEU 93 HG -0.07 0.04 0.08 -0.04 1.64 1.65 2gjxC1 LEU 93 HD13 -0.13 0.02 0.01 -0.04 0.93 0.79 2gjxC1 LEU 93 HD23 -0.15 -0.02 -0.23 -0.04 0.89 0.44 2gjxC1 LEU 94 H -0.19 0.05 -0.30 -0.55 8.37 7.39 2gjxC1 LEU 94 HA -0.48 0.15 0.53 -0.75 4.35 3.79 2gjxC1 LEU 94 HB2 -0.11 0.03 0.08 -0.04 1.64 1.60 2gjxC1 LEU 94 HB3 -0.67 0.04 -0.07 -0.04 1.64 0.90 2gjxC1 LEU 94 HG -0.16 -0.06 -0.02 -0.04 1.64 1.35 2gjxC1 LEU 94 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2gjxC1 LEU 94 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.71 2gjxC1 GLU 95 H -0.20 0.50 -0.03 -0.55 8.60 8.33 2gjxC1 GLU 95 HA -0.14 0.04 0.45 -0.75 4.29 3.88 2gjxC1 GLU 95 HB2 -0.05 0.05 0.13 -0.04 2.09 2.18 2gjxC1 GLU 95 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 2gjxC1 GLU 95 HG2 0.08 0.05 0.03 -0.04 2.34 2.46 2gjxC1 GLU 95 HG3 0.05 0.12 0.03 -0.04 2.34 2.50 2gjxC1 GLU 96 H -0.15 0.55 -0.19 -0.55 8.60 8.26 2gjxC1 GLU 96 HA -0.04 0.03 0.60 -0.75 4.29 4.12 2gjxC1 GLU 96 HB2 -0.09 0.15 0.13 -0.04 2.09 2.25 2gjxC1 GLU 96 HB3 -0.06 0.00 0.01 -0.04 1.99 1.90 2gjxC1 GLU 96 HG2 -0.05 0.00 0.03 -0.04 2.34 2.28 2gjxC1 GLU 96 HG3 -0.05 -0.02 -0.00 -0.04 2.34 2.23 2gjxC1 ALA 97 H -0.21 0.31 -0.19 -0.55 8.40 7.76 2gjxC1 ALA 97 HA 0.09 0.06 0.48 -0.75 4.34 4.21 2gjxC1 ALA 97 HB3 -0.06 0.05 0.14 -0.04 1.41 1.50 2gjxC1 PHE 98 H -0.26 0.48 -0.16 -0.55 8.34 7.85 2gjxC1 PHE 98 HA 0.09 0.07 0.43 -0.75 4.62 4.45 2gjxC1 PHE 98 HB2 -0.00 0.03 0.13 -0.04 3.15 3.26 2gjxC1 PHE 98 HB3 0.00 -0.02 0.10 -0.04 3.06 3.10 2gjxC1 PHE 98 HD2 -0.07 -0.03 -0.06 -0.04 7.28 7.08 2gjxC1 PHE 98 HE2 -0.46 -0.08 -0.14 -0.04 7.38 6.67 2gjxC1 PHE 98 HZ -0.29 -0.09 -0.14 -0.04 7.32 6.77 2gjxC1 ARG 99 H 0.12 0.32 -0.21 -0.55 8.46 8.13 2gjxC1 ARG 99 HA 0.10 0.07 0.53 -0.75 4.34 4.29 2gjxC1 ARG 99 HB2 0.04 0.01 0.14 -0.04 1.90 2.05 2gjxC1 ARG 99 HB3 0.02 0.09 0.16 -0.04 1.80 2.03 2gjxC1 ARG 99 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.48 2gjxC1 ARG 99 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 2gjxC1 ARG 99 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 2gjxC1 ARG 99 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 2gjxC1 ARG 100 H 0.05 0.56 -0.08 -0.55 8.46 8.43 2gjxC1 ARG 100 HA -0.13 0.00 0.42 -0.75 4.34 3.88 2gjxC1 ARG 100 HB2 -0.05 0.06 0.14 -0.04 1.90 2.01 2gjxC1 ARG 100 HB3 -0.02 0.06 0.16 -0.04 1.80 1.96 2gjxC1 ARG 100 HG2 -0.08 0.02 -0.14 -0.04 1.67 1.43 2gjxC1 ARG 100 HG3 -0.17 -0.07 0.06 -0.04 1.67 1.45 2gjxC1 ARG 100 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2gjxC1 ARG 100 HD3 -0.09 -0.05 -0.03 -0.04 3.22 3.02 2gjxC1 TYR 101 H 0.28 0.57 -0.22 -0.55 8.29 8.37 2gjxC1 TYR 101 HA 0.31 0.05 0.56 -0.75 4.56 4.72 2gjxC1 TYR 101 HB2 0.19 0.18 0.10 -0.04 3.06 3.49 2gjxC1 TYR 101 HB3 0.20 -0.01 0.03 -0.04 2.98 3.16 2gjxC1 TYR 101 HD2 0.18 0.08 0.02 -0.04 7.15 7.39 2gjxC1 TYR 101 HE2 0.07 0.02 -0.04 -0.04 6.85 6.86 2gjxC1 HIS 102 H 0.26 0.29 -0.49 -0.55 8.41 7.93 2gjxC1 HIS 102 HA 0.25 0.07 0.56 -0.75 4.63 4.76 2gjxC1 HIS 102 HB2 0.17 0.17 0.19 -0.04 3.26 3.75 2gjxC1 HIS 102 HB3 0.09 0.07 0.11 -0.04 3.20 3.43 2gjxC1 HIS 102 HD2 0.06 -0.03 -0.08 -0.04 6.97 6.87 2gjxC1 HIS 102 HE1 0.06 0.22 0.20 -0.04 7.75 8.19 2gjxC1 GLY 103 H 0.02 0.32 -0.28 -0.55 8.43 7.94 2gjxC1 GLY 103 HA2 0.06 0.13 0.55 -0.51 4.01 4.24 2gjxC1 GLY 103 HA3 -0.12 0.06 0.30 -0.51 4.01 3.73 2gjxC1 TYR 104 H -0.11 0.24 -0.06 -0.55 8.29 7.80 2gjxC1 TYR 104 HA -0.04 0.05 0.40 -0.75 4.56 4.22 2gjxC1 TYR 104 HB2 0.08 0.04 0.06 -0.04 3.06 3.21 2gjxC1 TYR 104 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 2gjxC1 TYR 104 HD2 -0.36 -0.02 -0.06 -0.04 7.15 6.67 2gjxC1 TYR 104 HE2 -0.15 -0.02 -0.04 -0.04 6.85 6.59 2gjxC1 ILE 105 H 0.01 0.13 -0.64 -0.55 8.25 7.20 2gjxC1 ILE 105 HA -0.17 0.23 0.64 -0.75 4.18 4.13 2gjxC1 ILE 105 HB -0.45 0.04 0.06 -0.04 1.89 1.50 2gjxC1 ILE 105 HG12 -0.06 -0.00 -0.01 -0.04 1.49 1.37 2gjxC1 ILE 105 HG13 0.12 0.18 0.02 -0.04 1.21 1.50 2gjxC1 ILE 105 HG23 -1.20 -0.03 -0.17 -0.04 0.93 -0.51 2gjxC1 ILE 105 HD13 0.20 -0.05 -0.13 -0.04 0.88 0.87 2gjxC1 PHE 106 H -0.05 0.24 -0.17 -0.55 8.34 7.80 2gjxC1 PHE 106 HA -0.16 0.16 0.84 -0.75 4.62 4.71 2gjxC1 PHE 106 HB2 -0.23 0.14 0.08 -0.04 3.15 3.10 2gjxC1 PHE 106 HB3 -0.38 -0.11 0.14 -0.04 3.06 2.66 2gjxC1 PHE 106 HD2 -1.74 0.18 0.06 -0.04 7.28 5.74 2gjxC1 PHE 106 HE2 -0.72 -0.02 -0.11 -0.04 7.38 6.49 2gjxC1 PHE 106 HZ -0.63 -0.05 -0.19 -0.04 7.32 6.41 2gjxC1 GLY 107 H 0.06 0.36 -0.18 -0.55 8.43 8.12 2gjxC1 GLY 107 HA2 0.05 0.10 0.16 -0.51 4.01 3.82 2gjxC1 GLY 107 HA3 0.10 0.05 0.26 -0.51 4.01 3.90 2gjxC1 THR 122 HA 0.03 -0.05 0.16 -0.75 4.39 3.77 2gjxC1 THR 122 HB 0.04 0.09 0.23 -0.04 4.32 4.63 2gjxC1 THR 122 HG23 0.03 -0.01 0.07 -0.04 1.22 1.26 2gjxC1 GLN 123 H 0.05 0.23 0.14 -0.55 8.47 8.35 2gjxC1 GLN 123 HA 0.09 0.06 0.95 -0.75 4.36 4.70 2gjxC1 GLN 123 HB2 0.10 0.01 -0.11 -0.04 2.15 2.11 2gjxC1 GLN 123 HB3 0.07 -0.06 0.06 -0.04 2.02 2.06 2gjxC1 GLN 123 HG2 0.11 0.04 -0.47 -0.04 2.40 2.04 2gjxC1 GLN 123 HG3 0.12 0.11 -0.06 -0.04 2.39 2.51 2gjxC1 GLN 123 HE21 0.06 -0.05 -0.06 -0.04 6.97 6.88 2gjxC1 GLN 123 HE22 0.10 0.07 -0.11 -0.04 7.69 7.70 2gjxC1 VAL 124 H 0.10 0.46 0.18 -0.55 8.24 8.43 2gjxC1 VAL 124 HA 0.13 0.04 0.72 -0.75 4.13 4.27 2gjxC1 VAL 124 HB 0.17 0.07 -0.03 -0.04 2.12 2.29 2gjxC1 VAL 124 HG13 0.39 -0.02 -0.17 -0.04 0.97 1.14 2gjxC1 VAL 124 HG23 0.09 -0.00 -0.28 -0.04 0.95 0.72 2gjxC1 GLN 125 H 0.13 0.49 0.38 -0.55 8.47 8.92 2gjxC1 GLN 125 HA 0.23 0.21 0.97 -0.75 4.36 5.01 2gjxC1 GLN 125 HB2 0.08 0.01 0.15 -0.04 2.15 2.34 2gjxC1 GLN 125 HB3 0.11 0.03 0.23 -0.04 2.02 2.35 2gjxC1 GLN 125 HG2 0.10 -0.01 -0.15 -0.04 2.40 2.31 2gjxC1 GLN 125 HG3 0.09 0.13 -0.01 -0.04 2.39 2.56 2gjxC1 GLN 125 HE21 0.04 -0.07 0.04 -0.04 6.97 6.94 2gjxC1 GLN 125 HE22 0.05 0.07 0.07 -0.04 7.69 7.85 2gjxC1 GLN 126 H 0.08 0.15 0.25 -0.55 8.47 8.40 2gjxC1 GLN 126 HA -0.40 0.22 0.86 -0.75 4.36 4.29 2gjxC1 GLN 126 HB2 -0.04 0.05 -0.25 -0.04 2.15 1.88 2gjxC1 GLN 126 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.94 2gjxC1 GLN 126 HG2 -0.17 -0.02 -0.20 -0.04 2.40 1.97 2gjxC1 GLN 126 HG3 -0.15 0.03 0.03 -0.04 2.39 2.26 2gjxC1 GLN 126 HE21 -0.10 -0.02 -0.07 -0.04 6.97 6.74 2gjxC1 GLN 126 HE22 -0.14 -0.04 -0.12 -0.04 7.69 7.35 2gjxC1 LEU 127 H -0.47 0.56 0.26 -0.55 8.37 8.18 2gjxC1 LEU 127 HA -0.17 0.33 0.94 -0.75 4.35 4.70 2gjxC1 LEU 127 HB2 -0.17 0.00 -0.10 -0.04 1.64 1.33 2gjxC1 LEU 127 HB3 -0.40 -0.00 0.14 -0.04 1.64 1.34 2gjxC1 LEU 127 HG -0.35 -0.04 -0.29 -0.04 1.64 0.91 2gjxC1 LEU 127 HD13 -0.38 0.04 -0.28 -0.04 0.93 0.27 2gjxC1 LEU 127 HD23 -0.86 0.01 -0.14 -0.04 0.89 -0.14 2gjxC1 LEU 128 H -0.13 0.52 0.14 -0.55 8.37 8.35 2gjxC1 LEU 128 HA -0.20 0.28 0.66 -0.75 4.35 4.34 2gjxC1 LEU 128 HB2 -0.07 0.03 0.10 -0.04 1.64 1.66 2gjxC1 LEU 128 HB3 -0.07 -0.08 -0.11 -0.04 1.64 1.33 2gjxC1 LEU 128 HG -0.09 -0.01 -0.11 -0.04 1.64 1.38 2gjxC1 LEU 128 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2gjxC1 LEU 128 HD23 -0.10 0.01 -0.31 -0.04 0.89 0.44 2gjxC1 VAL 129 H -0.23 0.57 0.35 -0.55 8.24 8.38 2gjxC1 VAL 129 HA -0.07 0.25 0.95 -0.75 4.13 4.50 2gjxC1 VAL 129 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 2gjxC1 VAL 129 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 2gjxC1 VAL 129 HG23 -0.21 0.05 -0.11 -0.04 0.95 0.64 2gjxC1 SER 130 H -0.00 0.93 0.39 -0.55 8.46 9.23 2gjxC1 SER 130 HA 0.03 0.06 1.04 -0.75 4.49 4.86 2gjxC1 SER 130 HB2 -0.00 -0.04 -0.09 -0.04 3.95 3.78 2gjxC1 SER 130 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2gjxC1 ILE 131 H 0.03 0.08 0.25 -0.55 8.25 8.06 2gjxC1 ILE 131 HA 0.02 0.42 0.99 -0.75 4.18 4.85 2gjxC1 ILE 131 HB -0.00 -0.26 0.19 -0.04 1.89 1.78 2gjxC1 ILE 131 HG12 0.06 -0.01 -0.12 -0.04 1.49 1.38 2gjxC1 ILE 131 HG13 -0.00 -0.07 -0.06 -0.04 1.21 1.03 2gjxC1 ILE 131 HG23 -0.03 0.04 -0.17 -0.04 0.93 0.72 2gjxC1 ILE 131 HD13 -0.00 0.06 -0.25 -0.04 0.88 0.64 2gjxC1 THR 132 H 0.02 0.54 0.38 -0.55 8.28 8.67 2gjxC1 THR 132 HA 0.01 0.12 0.58 -0.75 4.39 4.34 2gjxC1 THR 132 HB 0.02 -0.08 0.12 -0.04 4.32 4.34 2gjxC1 THR 132 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2gjxC1 LEU 133 H 0.01 0.44 0.27 -0.55 8.37 8.54 2gjxC1 LEU 133 HA 0.01 0.20 0.86 -0.75 4.35 4.66 2gjxC1 LEU 133 HB2 0.03 0.10 -0.02 -0.04 1.64 1.70 2gjxC1 LEU 133 HB3 0.02 -0.11 0.17 -0.04 1.64 1.68 2gjxC1 LEU 133 HG 0.02 -0.09 -0.05 -0.04 1.64 1.48 2gjxC1 LEU 133 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2gjxC1 LEU 133 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 2gjxC1 GLN 134 H 0.01 0.13 0.14 -0.55 8.47 8.20 2gjxC1 GLN 134 HA -0.01 0.06 0.55 -0.75 4.36 4.20 2gjxC1 GLN 134 HB2 0.02 0.03 0.22 -0.04 2.15 2.38 2gjxC1 GLN 134 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 2gjxC1 GLN 134 HG2 -0.00 0.04 0.09 -0.04 2.40 2.49 2gjxC1 GLN 134 HG3 0.01 0.01 0.12 -0.04 2.39 2.49 2gjxC1 GLN 134 HE21 0.01 0.01 0.03 -0.04 6.97 6.99 2gjxC1 GLN 134 HE22 0.00 0.02 0.04 -0.04 7.69 7.72 2gjxC1 SER 135 H -0.05 0.18 0.21 -0.55 8.46 8.25 2gjxC1 SER 135 HA -0.11 0.07 0.33 -0.75 4.49 4.02 2gjxC1 SER 135 HB2 -0.22 -0.05 0.10 -0.04 3.95 3.73 2gjxC1 SER 135 HB3 -0.09 0.15 0.02 -0.04 3.93 3.97 2gjxC1 GLU 136 H -0.03 0.11 -0.62 -0.55 8.60 7.51 2gjxC1 GLU 136 HA -0.00 -0.02 0.25 -0.75 4.29 3.77 2gjxC1 GLU 136 HB2 0.16 -0.01 0.13 -0.04 2.09 2.33 2gjxC1 GLU 136 HB3 0.11 0.04 0.06 -0.04 1.99 2.15 2gjxC1 GLU 136 HG2 0.09 0.15 -0.04 -0.04 2.34 2.51 2gjxC1 GLU 136 HG3 0.54 0.06 -0.03 -0.04 2.34 2.86 2gjxC1 CYS 137 H -0.12 0.02 -0.28 -0.55 8.50 7.57 2gjxC1 CYS 137 HA -0.33 0.18 0.35 -0.75 4.58 4.02 2gjxC1 CYS 137 HB2 -0.16 -0.00 0.06 -0.04 2.97 2.82 2gjxC1 CYS 137 HB3 -0.11 -0.01 0.07 -0.04 2.97 2.87 2gjxC1 ASP 138 H -0.06 -0.03 -0.31 -0.55 8.40 7.46 2gjxC1 ASP 138 HA -0.08 0.23 0.84 -0.75 4.63 4.86 2gjxC1 ASP 138 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.66 2gjxC1 ASP 138 HB3 -0.03 0.06 0.17 -0.04 2.70 2.86 2gjxC1 ALA 139 H 0.03 0.36 -0.34 -0.55 8.40 7.91 2gjxC1 ALA 139 HA 0.10 0.18 0.85 -0.75 4.34 4.73 2gjxC1 ALA 139 HB3 0.21 -0.00 0.05 -0.04 1.41 1.63 2gjxC1 PHE 140 H 0.41 0.11 0.13 -0.55 8.34 8.44 2gjxC1 PHE 140 HA 0.17 0.22 0.80 -0.75 4.62 5.06 2gjxC1 PHE 140 HB2 0.06 -0.02 0.03 -0.04 3.15 3.17 2gjxC1 PHE 140 HB3 0.03 0.07 -0.01 -0.04 3.06 3.11 2gjxC1 PHE 140 HD2 0.07 -0.01 0.03 -0.04 7.28 7.33 2gjxC1 PHE 140 HE2 0.06 -0.00 -0.04 -0.04 7.38 7.35 2gjxC1 PHE 140 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28 2gjxC1 PRO 141 HA -0.74 -0.02 0.46 -0.51 4.44 3.63 2gjxC1 PRO 141 HB2 -0.55 0.12 -0.10 -0.04 2.28 1.71 2gjxC1 PRO 141 HB3 -1.76 0.01 0.03 -0.04 2.02 0.26 2gjxC1 PRO 141 HG2 -0.15 -0.03 -0.22 -0.04 2.03 1.59 2gjxC1 PRO 141 HG3 -0.30 0.03 -0.28 -0.04 2.03 1.44 2gjxC1 PRO 141 HD2 0.13 0.06 0.15 -0.04 3.68 3.98 2gjxC1 PRO 141 HD3 -0.14 0.22 0.18 -0.04 3.65 3.87 2gjxC1 ASN 142 H -0.22 0.07 0.16 -0.55 8.53 8.00 2gjxC1 ASN 142 HA 0.00 0.21 0.86 -0.75 4.76 5.08 2gjxC1 ASN 142 HB2 0.06 -0.14 0.18 -0.04 2.88 2.93 2gjxC1 ASN 142 HB3 0.03 0.12 -0.00 -0.04 2.79 2.90 2gjxC1 ASN 142 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 2gjxC1 ASN 142 HD22 0.05 0.05 0.00 -0.04 7.74 7.79 2gjxC1 ILE 143 H 0.13 0.12 0.12 -0.55 8.25 8.07 2gjxC1 ILE 143 HA 0.05 0.16 0.29 -0.75 4.18 3.92 2gjxC1 ILE 143 HB 0.14 -0.03 0.08 -0.04 1.89 2.04 2gjxC1 ILE 143 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 2gjxC1 ILE 143 HG13 0.05 0.05 -0.22 -0.04 1.21 1.05 2gjxC1 ILE 143 HG23 0.18 0.00 0.02 -0.04 0.93 1.10 2gjxC1 ILE 143 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 2gjxC1 SER 144 H 0.05 0.00 -0.25 -0.55 8.46 7.72 2gjxC1 SER 144 HA 0.03 0.27 0.69 -0.75 4.49 4.73 2gjxC1 SER 144 HB2 0.04 0.01 0.15 -0.04 3.95 4.11 2gjxC1 SER 144 HB3 0.05 0.02 0.01 -0.04 3.93 3.96 2gjxC1 SER 145 H -0.04 0.48 -0.44 -0.55 8.46 7.92 2gjxC1 SER 145 HA 0.06 -0.05 0.50 -0.75 4.49 4.25 2gjxC1 SER 145 HB2 -0.24 0.18 0.08 -0.04 3.95 3.93 2gjxC1 SER 145 HB3 -0.46 -0.05 -0.02 -0.04 3.93 3.36 2gjxC1 ASP 146 H 0.21 0.06 0.18 -0.55 8.40 8.31 2gjxC1 ASP 146 HA 0.09 0.16 0.62 -0.75 4.63 4.74 2gjxC1 ASP 146 HB2 0.10 0.10 0.14 -0.04 2.71 3.01 2gjxC1 ASP 146 HB3 0.17 -0.12 0.22 -0.04 2.70 2.92 2gjxC1 GLU 147 H 0.09 0.28 0.20 -0.55 8.60 8.63 2gjxC1 GLU 147 HA 0.30 0.03 0.54 -0.75 4.29 4.41 2gjxC1 GLU 147 HB2 0.12 0.05 0.06 -0.04 2.09 2.28 2gjxC1 GLU 147 HB3 0.41 0.05 0.09 -0.04 1.99 2.49 2gjxC1 GLU 147 HG2 0.28 -0.04 -0.17 -0.04 2.34 2.37 2gjxC1 GLU 147 HG3 0.13 0.01 -0.27 -0.04 2.34 2.17 2gjxC1 SER 148 H 0.11 -0.08 -0.07 -0.55 8.46 7.88 2gjxC1 SER 148 HA 0.09 0.26 0.62 -0.75 4.49 4.71 2gjxC1 SER 148 HB2 -0.02 0.11 0.15 -0.04 3.95 4.15 2gjxC1 SER 148 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 2gjxC1 TYR 149 H -0.14 0.62 0.42 -0.55 8.29 8.65 2gjxC1 TYR 149 HA 0.06 0.05 0.74 -0.75 4.56 4.65 2gjxC1 TYR 149 HB2 0.06 -0.02 -0.01 -0.04 3.06 3.05 2gjxC1 TYR 149 HB3 0.10 0.05 -0.28 -0.04 2.98 2.81 2gjxC1 TYR 149 HD2 0.15 0.11 -0.23 -0.04 7.15 7.13 2gjxC1 TYR 149 HE2 0.23 0.03 -0.16 -0.04 6.85 6.90 2gjxC1 THR 150 H 0.19 0.73 0.43 -0.55 8.28 9.08 2gjxC1 THR 150 HA -0.02 0.29 1.11 -0.75 4.39 5.02 2gjxC1 THR 150 HB 0.03 0.01 0.08 -0.04 4.32 4.40 2gjxC1 THR 150 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.05 2gjxC1 LEU 151 H 0.11 0.71 0.41 -0.55 8.37 9.06 2gjxC1 LEU 151 HA 0.13 0.25 1.19 -0.75 4.35 5.17 2gjxC1 LEU 151 HB2 0.31 0.01 -0.05 -0.04 1.64 1.86 2gjxC1 LEU 151 HB3 0.20 -0.07 0.15 -0.04 1.64 1.89 2gjxC1 LEU 151 HG 0.21 -0.04 -0.31 -0.04 1.64 1.46 2gjxC1 LEU 151 HD13 0.13 0.03 -0.14 -0.04 0.93 0.92 2gjxC1 LEU 151 HD23 0.30 0.02 -0.13 -0.04 0.89 1.04 2gjxC1 LEU 152 H 0.07 0.89 0.37 -0.55 8.37 9.15 2gjxC1 LEU 152 HA 0.06 0.16 1.11 -0.75 4.35 4.93 2gjxC1 LEU 152 HB2 0.04 -0.04 0.32 -0.04 1.64 1.91 2gjxC1 LEU 152 HB3 0.04 0.02 0.06 -0.04 1.64 1.73 2gjxC1 LEU 152 HG 0.05 -0.03 -0.18 -0.04 1.64 1.44 2gjxC1 LEU 152 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 2gjxC1 LEU 152 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2gjxC1 VAL 153 H 0.08 0.80 0.33 -0.55 8.24 8.90 2gjxC1 VAL 153 HA 0.14 0.08 0.98 -0.75 4.13 4.57 2gjxC1 VAL 153 HB 0.07 -0.17 0.27 -0.04 2.12 2.25 2gjxC1 VAL 153 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 2gjxC1 VAL 153 HG23 0.21 0.01 -0.20 -0.04 0.95 0.93 2gjxC1 LYS 154 H 0.08 0.34 0.14 -0.55 8.42 8.42 2gjxC1 LYS 154 HA 0.04 0.03 0.31 -0.75 4.32 3.94 2gjxC1 LYS 154 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 2gjxC1 LYS 154 HB3 0.03 0.10 0.13 -0.04 1.79 2.01 2gjxC1 LYS 154 HG2 0.03 -0.01 -0.23 -0.04 1.46 1.21 2gjxC1 LYS 154 HG3 0.04 -0.10 -0.49 -0.04 1.46 0.87 2gjxC1 LYS 154 HD2 0.03 0.06 -0.12 -0.04 1.69 1.61 2gjxC1 LYS 154 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.49 2gjxC1 LYS 154 HE2 0.03 0.14 -0.11 -0.04 2.99 3.02 2gjxC1 LYS 154 HE3 0.04 -0.07 -0.76 -0.04 2.99 2.16 2gjxC1 GLU 155 H 0.03 0.12 0.05 -0.55 8.60 8.26 2gjxC1 GLU 155 HA 0.06 0.09 0.53 -0.75 4.29 4.21 2gjxC1 GLU 155 HB2 0.05 0.17 0.13 -0.04 2.09 2.39 2gjxC1 GLU 155 HB3 0.04 -0.06 -0.08 -0.04 1.99 1.85 2gjxC1 GLU 155 HG2 0.03 0.09 0.05 -0.04 2.34 2.46 2gjxC1 GLU 155 HG3 0.03 -0.08 0.04 -0.04 2.34 2.29 2gjxC1 PRO 156 HA 0.05 0.25 0.53 -0.51 4.44 4.76 2gjxC1 PRO 156 HB2 0.03 -0.00 0.15 -0.04 2.28 2.43 2gjxC1 PRO 156 HB3 0.04 0.04 0.17 -0.04 2.02 2.23 2gjxC1 PRO 156 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2gjxC1 PRO 156 HG3 0.02 0.01 0.07 -0.04 2.03 2.10 2gjxC1 PRO 156 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 2gjxC1 PRO 156 HD3 0.02 0.14 0.37 -0.04 3.65 4.14 2gjxC1 VAL 157 H 0.03 0.27 -0.15 -0.55 8.24 7.84 2gjxC1 VAL 157 HA 0.02 0.15 1.09 -0.75 4.13 4.64 2gjxC1 VAL 157 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2gjxC1 VAL 157 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 2gjxC1 VAL 157 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2gjxC1 ALA 158 H 0.07 0.38 0.34 -0.55 8.40 8.64 2gjxC1 ALA 158 HA 0.06 0.11 0.81 -0.75 4.34 4.57 2gjxC1 ALA 158 HB3 0.14 -0.01 0.14 -0.04 1.41 1.64 2gjxC1 VAL 159 H 0.03 0.68 0.42 -0.55 8.24 8.83 2gjxC1 VAL 159 HA -0.05 0.23 1.15 -0.75 4.13 4.70 2gjxC1 VAL 159 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 2gjxC1 VAL 159 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 2gjxC1 VAL 159 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 2gjxC1 LEU 160 H -0.07 0.75 0.29 -0.55 8.37 8.80 2gjxC1 LEU 160 HA 0.04 0.22 1.10 -0.75 4.35 4.95 2gjxC1 LEU 160 HB2 -0.11 0.02 -0.07 -0.04 1.64 1.44 2gjxC1 LEU 160 HB3 -0.09 -0.02 0.11 -0.04 1.64 1.60 2gjxC1 LEU 160 HG -0.00 -0.08 -0.26 -0.04 1.64 1.26 2gjxC1 LEU 160 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 2gjxC1 LEU 160 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.62 2gjxC1 LYS 161 H 0.09 0.79 0.38 -0.55 8.42 9.12 2gjxC1 LYS 161 HA 0.04 0.27 1.13 -0.75 4.32 5.00 2gjxC1 LYS 161 HB2 0.03 -0.02 -0.08 -0.04 1.87 1.76 2gjxC1 LYS 161 HB3 0.05 -0.01 0.14 -0.04 1.79 1.93 2gjxC1 LYS 161 HG2 0.04 -0.05 -0.23 -0.04 1.46 1.18 2gjxC1 LYS 161 HG3 0.03 0.04 -0.03 -0.04 1.46 1.46 2gjxC1 LYS 161 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 2gjxC1 LYS 161 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.58 2gjxC1 LYS 161 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 2gjxC1 LYS 161 HE3 0.02 0.02 -0.09 -0.04 2.99 2.89 2gjxC1 ALA 162 H 0.05 0.71 0.40 -0.55 8.40 9.01 2gjxC1 ALA 162 HA 0.10 0.10 0.79 -0.75 4.34 4.58 2gjxC1 ALA 162 HB3 0.11 0.03 -0.09 -0.04 1.41 1.42 2gjxC1 ASN 163 H 0.08 0.26 0.15 -0.55 8.53 8.47 2gjxC1 ASN 163 HA 0.04 -0.06 0.61 -0.75 4.76 4.59 2gjxC1 ASN 163 HB2 0.07 0.01 0.17 -0.04 2.88 3.09 2gjxC1 ASN 163 HB3 0.05 -0.00 0.03 -0.04 2.79 2.83 2gjxC1 ASN 163 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 2gjxC1 ASN 163 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 2gjxC1 ARG 164 H 0.08 0.15 0.07 -0.55 8.46 8.21 2gjxC1 ARG 164 HA -0.04 0.24 0.77 -0.75 4.34 4.55 2gjxC1 ARG 164 HB2 0.21 0.17 0.15 -0.04 1.90 2.38 2gjxC1 ARG 164 HB3 -0.06 -0.02 0.18 -0.04 1.80 1.86 2gjxC1 ARG 164 HG2 0.14 -0.08 0.00 -0.04 1.67 1.69 2gjxC1 ARG 164 HG3 0.28 -0.05 0.10 -0.04 1.67 1.96 2gjxC1 ARG 164 HD2 0.09 0.12 -0.01 -0.04 3.22 3.38 2gjxC1 ARG 164 HD3 0.05 0.02 -0.38 -0.04 3.22 2.88 2gjxC1 VAL 165 H -0.52 0.34 0.18 -0.55 8.24 7.69 2gjxC1 VAL 165 HA -0.20 0.09 0.51 -0.75 4.13 3.78 2gjxC1 VAL 165 HB -0.45 -0.02 0.12 -0.04 2.12 1.73 2gjxC1 VAL 165 HG13 -1.49 0.03 -0.09 -0.04 0.97 -0.62 2gjxC1 VAL 165 HG23 -0.29 -0.01 -0.00 -0.04 0.95 0.61 2gjxC1 TRP 166 H -0.60 0.07 -0.08 -0.55 7.97 6.81 2gjxC1 TRP 166 HA 0.04 0.15 0.32 -0.75 4.62 4.37 2gjxC1 TRP 166 HB2 0.08 0.15 -0.14 -0.04 3.23 3.27 2gjxC1 TRP 166 HB3 0.07 0.14 0.02 -0.04 3.23 3.43 2gjxC1 TRP 166 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 2gjxC1 TRP 166 HE1 0.04 -0.02 -0.03 -0.04 10.20 10.15 2gjxC1 TRP 166 HE3 0.02 0.04 -0.01 -0.04 7.59 7.60 2gjxC1 TRP 166 HZ2 0.02 -0.02 -0.28 -0.04 7.44 7.12 2gjxC1 TRP 166 HZ3 -0.02 0.16 0.07 -0.04 7.13 7.31 2gjxC1 TRP 166 HH2 -0.05 0.38 -0.02 -0.04 7.19 7.46 2gjxC1 GLY 167 H 0.15 0.04 -0.44 -0.55 8.43 7.64 2gjxC1 GLY 167 HA2 0.27 0.30 0.40 -0.51 4.01 4.47 2gjxC1 GLY 167 HA3 0.21 0.16 0.08 -0.51 4.01 3.95 2gjxC1 ALA 168 H 0.01 0.18 -0.37 -0.55 8.40 7.68 2gjxC1 ALA 168 HA -0.04 0.03 0.32 -0.75 4.34 3.89 2gjxC1 ALA 168 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 2gjxC1 LEU 169 H 0.02 0.28 -0.35 -0.55 8.37 7.77 2gjxC1 LEU 169 HA -0.04 0.04 0.38 -0.75 4.35 3.97 2gjxC1 LEU 169 HB2 0.14 0.17 0.06 -0.04 1.64 1.96 2gjxC1 LEU 169 HB3 0.09 0.09 -0.08 -0.04 1.64 1.70 2gjxC1 LEU 169 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 2gjxC1 LEU 169 HD13 0.25 -0.01 -0.21 -0.04 0.93 0.91 2gjxC1 LEU 169 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2gjxC1 ARG 170 H 0.02 0.34 -0.17 -0.55 8.46 8.09 2gjxC1 ARG 170 HA -0.11 0.13 0.42 -0.75 4.34 4.03 2gjxC1 ARG 170 HB2 0.07 0.07 0.05 -0.04 1.90 2.05 2gjxC1 ARG 170 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 2gjxC1 ARG 170 HG2 0.23 0.24 0.18 -0.04 1.67 2.28 2gjxC1 ARG 170 HG3 0.53 -0.01 0.06 -0.04 1.67 2.20 2gjxC1 ARG 170 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 2gjxC1 ARG 170 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.10 2gjxC1 GLY 171 H -0.45 0.47 -0.36 -0.55 8.43 7.55 2gjxC1 GLY 171 HA2 -1.10 -0.01 0.32 -0.51 4.01 2.71 2gjxC1 GLY 171 HA3 -0.61 0.02 0.18 -0.51 4.01 3.10 2gjxC1 LEU 172 H -0.28 0.52 -0.29 -0.55 8.37 7.77 2gjxC1 LEU 172 HA -0.20 -0.02 0.40 -0.75 4.35 3.77 2gjxC1 LEU 172 HB2 -0.56 0.17 0.12 -0.04 1.64 1.33 2gjxC1 LEU 172 HB3 -0.93 -0.02 -0.04 -0.04 1.64 0.61 2gjxC1 LEU 172 HG -0.11 0.18 0.00 -0.04 1.64 1.67 2gjxC1 LEU 172 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 2gjxC1 LEU 172 HD23 -0.05 -0.03 -0.09 -0.04 0.89 0.68 2gjxC1 GLU 173 H -0.33 0.40 -0.30 -0.55 8.60 7.82 2gjxC1 GLU 173 HA 0.05 0.03 0.45 -0.75 4.29 4.07 2gjxC1 GLU 173 HB2 0.09 0.03 0.10 -0.04 2.09 2.26 2gjxC1 GLU 173 HB3 -0.09 0.12 0.17 -0.04 1.99 2.15 2gjxC1 GLU 173 HG2 0.05 0.14 0.05 -0.04 2.34 2.54 2gjxC1 GLU 173 HG3 0.03 -0.03 -0.22 -0.04 2.34 2.08 2gjxC1 THR 174 H -0.12 0.46 -0.14 -0.55 8.28 7.93 2gjxC1 THR 174 HA 0.00 0.08 0.36 -0.75 4.39 4.08 2gjxC1 THR 174 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2gjxC1 THR 174 HG23 0.11 -0.03 -0.13 -0.04 1.22 1.13 2gjxC1 PHE 175 H 0.08 0.53 -0.28 -0.55 8.34 8.12 2gjxC1 PHE 175 HA -0.01 -0.03 0.34 -0.75 4.62 4.16 2gjxC1 PHE 175 HB2 -0.04 0.00 0.02 -0.04 3.15 3.09 2gjxC1 PHE 175 HB3 -0.08 0.14 0.04 -0.04 3.06 3.12 2gjxC1 PHE 175 HD2 -0.00 0.03 -0.22 -0.04 7.28 7.05 2gjxC1 PHE 175 HE2 -0.05 -0.03 -0.17 -0.04 7.38 7.10 2gjxC1 PHE 175 HZ 0.07 -0.04 -0.19 -0.04 7.32 7.11 2gjxC1 SER 176 H 0.08 0.42 -0.38 -0.55 8.46 8.04 2gjxC1 SER 176 HA -0.04 -0.01 0.40 -0.75 4.49 4.10 2gjxC1 SER 176 HB2 0.15 -0.00 -0.08 -0.04 3.95 3.97 2gjxC1 SER 176 HB3 0.29 0.00 0.08 -0.04 3.93 4.26 2gjxC1 GLN 177 H -0.01 0.30 -0.32 -0.55 8.47 7.90 2gjxC1 GLN 177 HA -0.02 0.10 0.52 -0.75 4.36 4.20 2gjxC1 GLN 177 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 2gjxC1 GLN 177 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 2gjxC1 GLN 177 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 2gjxC1 GLN 177 HG3 0.03 0.31 0.09 -0.04 2.39 2.78 2gjxC1 GLN 177 HE21 0.06 0.50 0.17 -0.04 6.97 7.67 2gjxC1 GLN 177 HE22 0.11 -0.04 0.04 -0.04 7.69 7.77 2gjxC1 LEU 178 H -0.12 0.29 -0.34 -0.55 8.37 7.64 2gjxC1 LEU 178 HA -0.02 -0.02 0.43 -0.75 4.35 3.99 2gjxC1 LEU 178 HB2 -0.30 0.15 0.07 -0.04 1.64 1.52 2gjxC1 LEU 178 HB3 -0.14 -0.12 0.02 -0.04 1.64 1.36 2gjxC1 LEU 178 HG -0.02 0.20 -0.07 -0.04 1.64 1.72 2gjxC1 LEU 178 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 2gjxC1 LEU 178 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2gjxC1 VAL 179 H -0.22 0.27 -0.43 -0.55 8.24 7.31 2gjxC1 VAL 179 HA -0.27 0.14 0.83 -0.75 4.13 4.08 2gjxC1 VAL 179 HB -0.29 0.16 0.15 -0.04 2.12 2.09 2gjxC1 VAL 179 HG13 -0.32 -0.03 -0.11 -0.04 0.97 0.48 2gjxC1 VAL 179 HG23 -0.63 0.02 -0.08 -0.04 0.95 0.22 2gjxC1 TYR 180 H -0.39 0.59 0.42 -0.55 8.29 8.36 2gjxC1 TYR 180 HA -0.05 0.18 0.67 -0.75 4.56 4.61 2gjxC1 TYR 180 HB2 -0.06 -0.09 0.11 -0.04 3.06 2.98 2gjxC1 TYR 180 HB3 -0.06 0.17 -0.18 -0.04 2.98 2.87 2gjxC1 TYR 180 HD2 -0.06 0.18 -0.35 -0.04 7.15 6.88 2gjxC1 TYR 180 HE2 -0.03 -0.10 -0.11 -0.04 6.85 6.57 2gjxC1 GLN 181 H 0.10 0.19 0.16 -0.55 8.47 8.38 2gjxC1 GLN 181 HA -0.14 0.34 0.81 -0.75 4.36 4.61 2gjxC1 GLN 181 HB2 -0.10 -0.01 0.04 -0.04 2.15 2.04 2gjxC1 GLN 181 HB3 -0.25 -0.14 -0.19 -0.04 2.02 1.40 2gjxC1 GLN 181 HG2 -0.59 0.04 -0.28 -0.04 2.40 1.52 2gjxC1 GLN 181 HG3 -0.09 0.02 -0.10 -0.04 2.39 2.17 2gjxC1 GLN 181 HE21 -0.35 -0.05 0.04 -0.04 6.97 6.57 2gjxC1 GLN 181 HE22 -0.62 0.18 -0.03 -0.04 7.69 7.18 2gjxC1 ASP 182 H -0.01 0.37 0.15 -0.55 8.40 8.37 2gjxC1 ASP 182 HA 0.15 0.21 0.55 -0.75 4.63 4.79 2gjxC1 ASP 182 HB2 0.14 -0.10 0.22 -0.04 2.71 2.92 2gjxC1 ASP 182 HB3 0.13 0.16 0.11 -0.04 2.70 3.05 2gjxC1 SER 183 H 0.05 0.16 0.16 -0.55 8.46 8.28 2gjxC1 SER 183 HA -0.09 0.17 0.42 -0.75 4.49 4.24 2gjxC1 SER 183 HB2 -0.26 0.03 0.10 -0.04 3.95 3.78 2gjxC1 SER 183 HB3 -0.09 0.03 0.13 -0.04 3.93 3.97 2gjxC1 TYR 184 H 0.14 -0.03 -0.33 -0.55 8.29 7.52 2gjxC1 TYR 184 HA -0.03 0.24 0.75 -0.75 4.56 4.76 2gjxC1 TYR 184 HB2 -0.03 -0.05 0.02 -0.04 3.06 2.96 2gjxC1 TYR 184 HB3 -0.04 0.05 0.12 -0.04 2.98 3.08 2gjxC1 TYR 184 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.09 2gjxC1 TYR 184 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2gjxC1 GLY 185 H -0.02 0.42 -0.42 -0.55 8.43 7.86 2gjxC1 GLY 185 HA2 -0.14 0.10 0.20 -0.51 4.01 3.66 2gjxC1 GLY 185 HA3 -0.10 0.11 0.44 -0.51 4.01 3.96 2gjxC1 THR 186 H -0.01 -0.13 -0.25 -0.55 8.28 7.34 2gjxC1 THR 186 HA -0.09 0.15 0.59 -0.75 4.39 4.29 2gjxC1 THR 186 HB 0.02 -0.12 0.07 -0.04 4.32 4.25 2gjxC1 THR 186 HG23 -0.05 0.06 -0.08 -0.04 1.22 1.11 2gjxC1 PHE 187 H 0.05 0.16 0.26 -0.55 8.34 8.26 2gjxC1 PHE 187 HA -0.08 0.20 0.56 -0.75 4.62 4.55 2gjxC1 PHE 187 HB2 0.09 0.04 0.28 -0.04 3.15 3.51 2gjxC1 PHE 187 HB3 -0.06 0.06 0.06 -0.04 3.06 3.08 2gjxC1 PHE 187 HD2 -0.01 0.03 0.05 -0.04 7.28 7.31 2gjxC1 PHE 187 HE2 0.05 0.01 0.06 -0.04 7.38 7.46 2gjxC1 PHE 187 HZ 0.14 0.10 0.11 -0.04 7.32 7.62 2gjxC1 THR 188 H -0.26 0.99 0.59 -0.55 8.28 9.06 2gjxC1 THR 188 HA -0.14 0.25 1.14 -0.75 4.39 4.88 2gjxC1 THR 188 HB -0.71 -0.02 -0.01 -0.04 4.32 3.55 2gjxC1 THR 188 HG23 -0.25 -0.02 -0.01 -0.04 1.22 0.90 2gjxC1 ILE 189 H -0.28 0.45 0.33 -0.55 8.25 8.20 2gjxC1 ILE 189 HA -0.25 0.23 0.60 -0.75 4.18 4.00 2gjxC1 ILE 189 HB -0.30 0.09 -0.22 -0.04 1.89 1.43 2gjxC1 ILE 189 HG12 -0.11 0.10 -0.21 -0.04 1.49 1.23 2gjxC1 ILE 189 HG13 -0.19 0.27 -0.08 -0.04 1.21 1.17 2gjxC1 ILE 189 HG23 -0.12 -0.02 -0.26 -0.04 0.93 0.49 2gjxC1 ILE 189 HD13 -0.44 -0.03 -0.19 -0.04 0.88 0.19 2gjxC1 ASN 190 H 0.03 0.23 0.12 -0.55 8.53 8.37 2gjxC1 ASN 190 HA -0.01 0.15 0.70 -0.75 4.76 4.85 2gjxC1 ASN 190 HB2 0.05 -0.03 0.11 -0.04 2.88 2.98 2gjxC1 ASN 190 HB3 0.03 0.11 -0.02 -0.04 2.79 2.87 2gjxC1 ASN 190 HD21 0.05 -0.12 -0.04 -0.04 7.03 6.88 2gjxC1 ASN 190 HD22 0.03 0.34 0.06 -0.04 7.74 8.12 2gjxC1 GLU 191 H -0.01 0.69 0.30 -0.55 8.60 9.03 2gjxC1 GLU 191 HA 0.01 0.06 0.44 -0.75 4.29 4.04 2gjxC1 GLU 191 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 2gjxC1 GLU 191 HB3 0.01 -0.13 0.20 -0.04 1.99 2.03 2gjxC1 GLU 191 HG2 0.02 -0.03 -0.13 -0.04 2.34 2.15 2gjxC1 GLU 191 HG3 0.02 0.28 0.22 -0.04 2.34 2.82 2gjxC1 SER 192 H 0.04 0.26 0.40 -0.55 8.46 8.61 2gjxC1 SER 192 HA 0.03 0.15 0.86 -0.75 4.49 4.78 2gjxC1 SER 192 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2gjxC1 SER 192 HB3 0.03 -0.03 -0.23 -0.04 3.93 3.65 2gjxC1 THR 193 H 0.03 0.46 0.34 -0.55 8.28 8.57 2gjxC1 THR 193 HA 0.05 0.30 1.03 -0.75 4.39 5.03 2gjxC1 THR 193 HB 0.03 -0.01 0.05 -0.04 4.32 4.34 2gjxC1 THR 193 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2gjxC1 ILE 194 H 0.06 0.65 0.37 -0.55 8.25 8.79 2gjxC1 ILE 194 HA 0.02 0.25 1.11 -0.75 4.18 4.81 2gjxC1 ILE 194 HB 0.13 -0.06 0.14 -0.04 1.89 2.05 2gjxC1 ILE 194 HG12 0.05 0.03 -0.02 -0.04 1.49 1.51 2gjxC1 ILE 194 HG13 0.07 -0.09 -0.44 -0.04 1.21 0.72 2gjxC1 ILE 194 HG23 0.04 0.04 -0.14 -0.04 0.93 0.84 2gjxC1 ILE 194 HD13 0.09 0.01 -0.12 -0.04 0.88 0.83 2gjxC1 ILE 195 H -0.02 0.39 0.19 -0.55 8.25 8.26 2gjxC1 ILE 195 HA -0.11 0.24 1.12 -0.75 4.18 4.67 2gjxC1 ILE 195 HB -0.04 -0.05 0.21 -0.04 1.89 1.97 2gjxC1 ILE 195 HG12 -0.02 0.05 -0.06 -0.04 1.49 1.42 2gjxC1 ILE 195 HG13 -0.01 -0.07 -0.24 -0.04 1.21 0.85 2gjxC1 ILE 195 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.78 2gjxC1 ILE 195 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 2gjxC1 ASP 196 H -0.48 0.52 0.25 -0.55 8.40 8.14 2gjxC1 ASP 196 HA -0.08 -0.02 1.12 -0.75 4.63 4.89 2gjxC1 ASP 196 HB2 -0.09 -0.03 -0.08 -0.04 2.71 2.48 2gjxC1 ASP 196 HB3 -0.80 0.08 0.00 -0.04 2.70 1.94 2gjxC1 SER 197 H -0.11 0.24 0.21 -0.55 8.46 8.25 2gjxC1 SER 197 HA -0.21 0.10 0.60 -0.75 4.49 4.22 2gjxC1 SER 197 HB2 -0.14 -0.03 -0.12 -0.04 3.95 3.62 2gjxC1 SER 197 HB3 -0.19 -0.04 -0.04 -0.04 3.93 3.62 2gjxC1 PRO 198 HA -1.93 0.15 0.60 -0.51 4.44 2.75 2gjxC1 PRO 198 HB2 -0.46 0.21 -0.08 -0.04 2.28 1.91 2gjxC1 PRO 198 HB3 -1.38 0.08 0.10 -0.04 2.02 0.78 2gjxC1 PRO 198 HG2 -0.31 -0.01 0.01 -0.04 2.03 1.69 2gjxC1 PRO 198 HG3 -0.27 0.02 0.03 -0.04 2.03 1.77 2gjxC1 PRO 198 HD2 -0.30 -0.05 0.13 -0.04 3.68 3.42 2gjxC1 PRO 198 HD3 -0.51 0.20 -0.05 -0.04 3.65 3.25 2gjxC1 ARG 199 H -0.50 0.40 0.37 -0.55 8.46 8.18 2gjxC1 ARG 199 HA -0.40 -0.04 0.57 -0.75 4.34 3.71 2gjxC1 ARG 199 HB2 -0.29 0.07 -0.16 -0.04 1.90 1.48 2gjxC1 ARG 199 HB3 -0.29 0.17 -0.14 -0.04 1.80 1.50 2gjxC1 ARG 199 HG2 -1.32 -0.03 -0.12 -0.04 1.67 0.16 2gjxC1 ARG 199 HG3 -0.43 -0.17 0.04 -0.04 1.67 1.08 2gjxC1 ARG 199 HD2 -0.13 -0.08 0.01 -0.04 3.22 2.98 2gjxC1 ARG 199 HD3 -0.03 0.26 -0.06 -0.04 3.22 3.34 2gjxC1 PHE 200 H -0.09 0.39 0.19 -0.55 8.34 8.28 2gjxC1 PHE 200 HA 0.00 0.14 0.87 -0.75 4.62 4.88 2gjxC1 PHE 200 HB2 0.05 0.08 0.15 -0.04 3.15 3.39 2gjxC1 PHE 200 HB3 0.06 0.07 0.19 -0.04 3.06 3.34 2gjxC1 PHE 200 HD2 0.14 0.12 -0.01 -0.04 7.28 7.50 2gjxC1 PHE 200 HE2 0.29 0.08 -0.03 -0.04 7.38 7.68 2gjxC1 PHE 200 HZ 0.13 -0.14 -0.05 -0.04 7.32 7.22 2gjxC1 SER 201 H 0.14 0.23 0.22 -0.55 8.46 8.51 2gjxC1 SER 201 HA 0.02 0.12 0.58 -0.75 4.49 4.46 2gjxC1 SER 201 HB2 0.03 0.19 0.26 -0.04 3.95 4.38 2gjxC1 SER 201 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 2gjxC1 HIS 202 H 0.18 0.36 -0.04 -0.55 8.41 8.37 2gjxC1 HIS 202 HA 0.01 0.15 0.88 -0.75 4.63 4.92 2gjxC1 HIS 202 HB2 -0.06 0.00 -0.15 -0.04 3.26 3.02 2gjxC1 HIS 202 HB3 -0.07 -0.05 -0.12 -0.04 3.20 2.92 2gjxC1 HIS 202 HD2 -0.01 0.11 -0.37 -0.04 6.97 6.65 2gjxC1 HIS 202 HE1 -0.09 -0.05 -0.22 -0.04 7.75 7.34 2gjxC1 ARG 203 H -0.10 0.22 -0.04 -0.55 8.46 7.98 2gjxC1 ARG 203 HA 0.04 0.24 0.91 -0.75 4.34 4.78 2gjxC1 ARG 203 HB2 -0.05 -0.08 0.26 -0.04 1.90 2.00 2gjxC1 ARG 203 HB3 -0.35 0.04 0.07 -0.04 1.80 1.52 2gjxC1 ARG 203 HG2 0.06 0.00 -0.13 -0.04 1.67 1.56 2gjxC1 ARG 203 HG3 0.08 -0.07 -0.51 -0.04 1.67 1.14 2gjxC1 ARG 203 HD2 0.07 0.01 -0.14 -0.04 3.22 3.12 2gjxC1 ARG 203 HD3 0.19 0.10 -0.08 -0.04 3.22 3.39 2gjxC1 GLY 204 H 0.15 0.44 0.23 -0.55 8.43 8.71 2gjxC1 GLY 204 HA2 0.12 0.29 1.09 -0.51 4.01 5.01 2gjxC1 GLY 204 HA3 0.02 -0.11 0.22 -0.51 4.01 3.64 2gjxC1 ILE 205 H -0.03 0.56 0.35 -0.55 8.25 8.59 2gjxC1 ILE 205 HA -0.22 0.25 0.98 -0.75 4.18 4.43 2gjxC1 ILE 205 HB -0.19 -0.01 0.11 -0.04 1.89 1.76 2gjxC1 ILE 205 HG12 -0.75 -0.01 -0.31 -0.04 1.49 0.37 2gjxC1 ILE 205 HG13 -0.52 0.02 -0.10 -0.04 1.21 0.57 2gjxC1 ILE 205 HG23 -0.32 -0.01 -0.22 -0.04 0.93 0.34 2gjxC1 ILE 205 HD13 -0.94 0.02 0.01 -0.04 0.88 -0.06 2gjxC1 LEU 206 H -0.25 0.56 0.19 -0.55 8.37 8.32 2gjxC1 LEU 206 HA -0.18 0.32 0.94 -0.75 4.35 4.68 2gjxC1 LEU 206 HB2 -0.40 -0.01 -0.09 -0.04 1.64 1.09 2gjxC1 LEU 206 HB3 -0.60 -0.18 0.13 -0.04 1.64 0.95 2gjxC1 LEU 206 HG -0.75 0.14 -0.04 -0.04 1.64 0.96 2gjxC1 LEU 206 HD13 -0.88 -0.03 -0.14 -0.04 0.93 -0.16 2gjxC1 LEU 206 HD23 -1.29 -0.02 -0.44 -0.04 0.89 -0.90 2gjxC1 ILE 207 H -0.18 0.51 0.24 -0.55 8.25 8.27 2gjxC1 ILE 207 HA -0.26 0.24 0.89 -0.75 4.18 4.30 2gjxC1 ILE 207 HB -0.19 -0.02 -0.07 -0.04 1.89 1.57 2gjxC1 ILE 207 HG12 -0.23 0.10 -0.06 -0.04 1.49 1.26 2gjxC1 ILE 207 HG13 -0.22 -0.11 -0.20 -0.04 1.21 0.64 2gjxC1 ILE 207 HG23 -0.21 0.03 -0.22 -0.04 0.93 0.49 2gjxC1 ILE 207 HD13 -0.65 0.01 -0.14 -0.04 0.88 0.05 2gjxC1 ASP 208 H -0.12 0.30 0.07 -0.55 8.40 8.11 2gjxC1 ASP 208 HA 0.05 0.32 1.00 -0.75 4.63 5.25 2gjxC1 ASP 208 HB2 -0.21 0.03 -0.00 -0.04 2.71 2.49 2gjxC1 ASP 208 HB3 0.01 0.08 0.27 -0.04 2.70 3.02 2gjxC1 THR 209 H 0.25 0.51 0.05 -0.55 8.28 8.54 2gjxC1 THR 209 HA 0.21 0.43 0.81 -0.75 4.39 5.09 2gjxC1 THR 209 HB 0.53 -0.09 0.19 -0.04 4.32 4.91 2gjxC1 THR 209 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.04 2gjxC1 SER 210 H 0.22 -0.08 -0.31 -0.55 8.46 7.75 2gjxC1 SER 210 HA 0.15 0.28 0.82 -0.75 4.49 4.99 2gjxC1 SER 210 HB2 0.16 0.18 -0.31 -0.04 3.95 3.94 2gjxC1 SER 210 HB3 0.22 -0.11 -0.19 -0.04 3.93 3.81 2gjxC1 ARG 211 H 0.16 -0.01 -0.05 -0.55 8.46 8.00 2gjxC1 ARG 211 HA 0.08 0.06 0.52 -0.75 4.34 4.25 2gjxC1 ARG 211 HB2 0.11 -0.16 -0.07 -0.04 1.90 1.74 2gjxC1 ARG 211 HB3 0.02 0.30 -0.18 -0.04 1.80 1.91 2gjxC1 ARG 211 HG2 0.01 -0.04 -0.09 -0.04 1.67 1.51 2gjxC1 ARG 211 HG3 0.01 0.07 0.01 -0.04 1.67 1.72 2gjxC1 ARG 211 HD2 0.06 -0.09 -0.04 -0.04 3.22 3.11 2gjxC1 ARG 211 HD3 0.11 -0.11 -0.15 -0.04 3.22 3.04 2gjxC1 HIS 212 H 0.24 0.05 -0.36 -0.55 8.41 7.80 2gjxC1 HIS 212 HA 0.24 0.06 0.41 -0.75 4.63 4.59 2gjxC1 HIS 212 HB2 0.09 0.15 0.15 -0.04 3.26 3.62 2gjxC1 HIS 212 HB3 0.10 -0.11 0.05 -0.04 3.20 3.20 2gjxC1 HIS 212 HD2 0.01 -0.09 0.05 -0.04 6.97 6.89 2gjxC1 HIS 212 HE1 -0.01 0.12 -0.05 -0.04 7.75 7.77 2gjxC1 TYR 213 H 0.52 0.11 -0.02 -0.55 8.29 8.35 2gjxC1 TYR 213 HA 0.26 0.18 0.44 -0.75 4.56 4.68 2gjxC1 TYR 213 HB2 0.41 0.05 0.08 -0.04 3.06 3.56 2gjxC1 TYR 213 HB3 0.37 -0.06 0.07 -0.04 2.98 3.32 2gjxC1 TYR 213 HD2 -0.14 0.03 -0.14 -0.04 7.15 6.85 2gjxC1 TYR 213 HE2 -0.79 -0.05 -0.25 -0.04 6.85 5.72 2gjxC1 LEU 214 H -0.27 0.20 0.16 -0.55 8.37 7.90 2gjxC1 LEU 214 HA -0.13 0.15 0.93 -0.75 4.35 4.55 2gjxC1 LEU 214 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.50 2gjxC1 LEU 214 HB3 -0.11 0.01 -0.09 -0.04 1.64 1.40 2gjxC1 LEU 214 HG 0.04 0.23 -0.18 -0.04 1.64 1.68 2gjxC1 LEU 214 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.59 2gjxC1 LEU 214 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.67 2gjxC1 PRO 215 HA -0.11 0.12 0.54 -0.51 4.44 4.49 2gjxC1 PRO 215 HB2 -0.04 -0.13 0.06 -0.04 2.28 2.13 2gjxC1 PRO 215 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2gjxC1 PRO 215 HG2 -0.02 0.06 0.10 -0.04 2.03 2.12 2gjxC1 PRO 215 HG3 -0.00 0.11 0.05 -0.04 2.03 2.14 2gjxC1 PRO 215 HD2 -0.07 0.05 0.22 -0.04 3.68 3.83 2gjxC1 PRO 215 HD3 -0.07 0.26 0.21 -0.04 3.65 4.01 2gjxC1 VAL 216 H 0.04 0.20 0.18 -0.55 8.24 8.11 2gjxC1 VAL 216 HA -0.05 0.10 0.30 -0.75 4.13 3.74 2gjxC1 VAL 216 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 2gjxC1 VAL 216 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.84 2gjxC1 VAL 216 HG23 0.17 0.01 0.10 -0.04 0.95 1.20 2gjxC1 LYS 217 H -0.05 0.06 -0.31 -0.55 8.42 7.57 2gjxC1 LYS 217 HA -0.11 0.11 0.36 -0.75 4.32 3.93 2gjxC1 LYS 217 HB2 -0.04 -0.07 0.06 -0.04 1.87 1.79 2gjxC1 LYS 217 HB3 -0.05 0.09 -0.06 -0.04 1.79 1.73 2gjxC1 LYS 217 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 2gjxC1 LYS 217 HG3 -0.05 0.07 0.03 -0.04 1.46 1.47 2gjxC1 LYS 217 HD2 -0.06 -0.09 -0.05 -0.04 1.69 1.46 2gjxC1 LYS 217 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 2gjxC1 LYS 217 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2gjxC1 LYS 217 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 2gjxC1 ILE 218 H -0.07 0.26 -0.15 -0.55 8.25 7.73 2gjxC1 ILE 218 HA -0.05 0.11 0.44 -0.75 4.18 3.93 2gjxC1 ILE 218 HB -0.05 -0.03 0.10 -0.04 1.89 1.88 2gjxC1 ILE 218 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.42 2gjxC1 ILE 218 HG13 -0.02 0.05 0.07 -0.04 1.21 1.27 2gjxC1 ILE 218 HG23 -0.09 0.08 -0.13 -0.04 0.93 0.75 2gjxC1 ILE 218 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 2gjxC1 ILE 219 H -0.14 0.30 -0.38 -0.55 8.25 7.48 2gjxC1 ILE 219 HA -0.20 0.06 0.46 -0.75 4.18 3.75 2gjxC1 ILE 219 HB -0.26 0.13 0.06 -0.04 1.89 1.78 2gjxC1 ILE 219 HG12 -0.33 -0.03 -0.15 -0.04 1.49 0.94 2gjxC1 ILE 219 HG13 -0.20 0.07 -0.23 -0.04 1.21 0.81 2gjxC1 ILE 219 HG23 -0.53 -0.00 -0.11 -0.04 0.93 0.25 2gjxC1 ILE 219 HD13 -0.49 -0.01 -0.14 -0.04 0.88 0.19 2gjxC1 LEU 220 H -0.19 0.43 -0.13 -0.55 8.37 7.95 2gjxC1 LEU 220 HA -0.21 0.10 0.52 -0.75 4.35 4.02 2gjxC1 LEU 220 HB2 -0.31 0.09 0.11 -0.04 1.64 1.48 2gjxC1 LEU 220 HB3 -1.00 0.03 0.01 -0.04 1.64 0.63 2gjxC1 LEU 220 HG -0.28 0.23 -0.02 -0.04 1.64 1.53 2gjxC1 LEU 220 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 2gjxC1 LEU 220 HD23 -0.50 -0.01 -0.10 -0.04 0.89 0.24 2gjxC1 LYS 221 H -0.09 0.45 -0.07 -0.55 8.42 8.15 2gjxC1 LYS 221 HA -0.01 0.11 0.45 -0.75 4.32 4.12 2gjxC1 LYS 221 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 2gjxC1 LYS 221 HB3 -0.01 0.04 0.04 -0.04 1.79 1.81 2gjxC1 LYS 221 HG2 -0.01 0.03 0.02 -0.04 1.46 1.47 2gjxC1 LYS 221 HG3 -0.05 0.21 0.08 -0.04 1.46 1.66 2gjxC1 LYS 221 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 2gjxC1 LYS 221 HD3 -0.02 -0.10 -0.05 -0.04 1.68 1.47 2gjxC1 LYS 221 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 2gjxC1 LYS 221 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 2gjxC1 THR 222 H -0.04 0.26 -0.52 -0.55 8.28 7.43 2gjxC1 THR 222 HA 0.12 0.05 0.48 -0.75 4.39 4.29 2gjxC1 THR 222 HB -0.05 0.14 0.06 -0.04 4.32 4.42 2gjxC1 THR 222 HG23 0.11 -0.02 -0.16 -0.04 1.22 1.11 2gjxC1 LEU 223 H -0.02 0.33 -0.28 -0.55 8.37 7.85 2gjxC1 LEU 223 HA -0.01 0.01 0.33 -0.75 4.35 3.93 2gjxC1 LEU 223 HB2 0.19 0.13 0.12 -0.04 1.64 2.04 2gjxC1 LEU 223 HB3 0.09 0.05 -0.08 -0.04 1.64 1.66 2gjxC1 LEU 223 HG -0.03 0.13 0.06 -0.04 1.64 1.75 2gjxC1 LEU 223 HD13 0.13 -0.04 -0.10 -0.04 0.93 0.88 2gjxC1 LEU 223 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.76 2gjxC1 ASP 224 H -0.02 0.36 -0.33 -0.55 8.40 7.86 2gjxC1 ASP 224 HA -0.38 0.08 0.44 -0.75 4.63 4.02 2gjxC1 ASP 224 HB2 -0.07 0.08 0.12 -0.04 2.71 2.79 2gjxC1 ASP 224 HB3 -0.21 0.04 -0.03 -0.04 2.70 2.46 2gjxC1 ALA 225 H -0.25 0.35 -0.30 -0.55 8.40 7.66 2gjxC1 ALA 225 HA -0.26 0.07 0.39 -0.75 4.34 3.79 2gjxC1 ALA 225 HB3 -0.97 0.00 0.05 -0.04 1.41 0.46 2gjxC1 MET 226 H -0.14 0.73 -0.12 -0.55 8.47 8.39 2gjxC1 MET 226 HA 0.19 -0.05 0.35 -0.75 4.52 4.26 2gjxC1 MET 226 HB2 0.01 0.13 0.05 -0.04 2.15 2.29 2gjxC1 MET 226 HB3 0.15 -0.00 -0.11 -0.04 2.03 2.02 2gjxC1 MET 226 HG2 0.03 -0.08 -0.08 -0.04 2.63 2.46 2gjxC1 MET 226 HG3 0.20 0.15 -0.07 -0.04 2.56 2.80 2gjxC1 MET 226 HE3 0.05 0.01 -0.29 -0.04 2.10 1.83 2gjxC1 ALA 227 H -0.26 0.42 -0.41 -0.55 8.40 7.60 2gjxC1 ALA 227 HA -0.04 0.13 0.44 -0.75 4.34 4.11 2gjxC1 ALA 227 HB3 -0.29 0.04 0.11 -0.04 1.41 1.22 2gjxC1 PHE 228 H -0.44 0.30 -0.33 -0.55 8.34 7.32 2gjxC1 PHE 228 HA -0.06 0.07 0.47 -0.75 4.62 4.34 2gjxC1 PHE 228 HB2 -0.26 0.06 0.09 -0.04 3.15 3.00 2gjxC1 PHE 228 HB3 -0.13 -0.03 0.07 -0.04 3.06 2.93 2gjxC1 PHE 228 HD2 -0.32 -0.06 -0.03 -0.04 7.28 6.83 2gjxC1 PHE 228 HE2 -0.76 -0.05 -0.11 -0.04 7.38 6.42 2gjxC1 PHE 228 HZ -0.44 -0.04 -0.03 -0.04 7.32 6.77 2gjxC1 ASN 229 H 0.11 0.25 -0.42 -0.55 8.53 7.93 2gjxC1 ASN 229 HA 0.25 0.25 0.77 -0.75 4.76 5.27 2gjxC1 ASN 229 HB2 0.63 -0.01 -0.00 -0.04 2.88 3.46 2gjxC1 ASN 229 HB3 0.58 -0.10 0.07 -0.04 2.79 3.30 2gjxC1 ASN 229 HD21 -0.09 -0.10 -0.14 -0.04 7.03 6.66 2gjxC1 ASN 229 HD22 0.02 0.16 -0.12 -0.04 7.74 7.77 2gjxC1 LYS 230 H 0.03 0.27 -0.36 -0.55 8.42 7.81 2gjxC1 LYS 230 HA -0.05 0.10 0.29 -0.75 4.32 3.90 2gjxC1 LYS 230 HB2 -0.54 0.16 -0.12 -0.04 1.87 1.33 2gjxC1 LYS 230 HB3 -0.60 -0.09 0.16 -0.04 1.79 1.22 2gjxC1 LYS 230 HG2 -0.38 0.00 -0.01 -0.04 1.46 1.03 2gjxC1 LYS 230 HG3 -0.36 0.09 -0.26 -0.04 1.46 0.89 2gjxC1 LYS 230 HD2 -1.57 -0.01 -0.14 -0.04 1.69 -0.07 2gjxC1 LYS 230 HD3 -2.47 -0.08 -0.08 -0.04 1.68 -0.99 2gjxC1 LYS 230 HE2 -0.37 -0.12 -0.13 -0.04 2.99 2.32 2gjxC1 LYS 230 HE3 -0.34 0.02 -0.01 -0.04 2.99 2.62 2gjxC1 PHE 231 H 0.34 0.38 -0.13 -0.55 8.34 8.38 2gjxC1 PHE 231 HA 0.09 0.08 0.65 -0.75 4.62 4.69 2gjxC1 PHE 231 HB2 0.11 -0.04 0.03 -0.04 3.15 3.22 2gjxC1 PHE 231 HB3 0.05 -0.09 -0.01 -0.04 3.06 2.97 2gjxC1 PHE 231 HD2 0.12 0.01 -0.39 -0.04 7.28 6.98 2gjxC1 PHE 231 HE2 0.12 -0.02 -0.14 -0.04 7.38 7.29 2gjxC1 PHE 231 HZ -0.04 0.02 -0.09 -0.04 7.32 7.16 2gjxC1 ASN 232 H 0.13 0.46 0.35 -0.55 8.53 8.93 2gjxC1 ASN 232 HA 0.07 0.29 0.94 -0.75 4.76 5.31 2gjxC1 ASN 232 HB2 -0.01 -0.00 0.27 -0.04 2.88 3.10 2gjxC1 ASN 232 HB3 0.09 0.13 -0.09 -0.04 2.79 2.88 2gjxC1 ASN 232 HD21 0.03 0.44 0.09 -0.04 7.03 7.56 2gjxC1 ASN 232 HD22 0.04 -0.06 0.06 -0.04 7.74 7.74 2gjxC1 VAL 233 H 0.07 0.37 0.21 -0.55 8.24 8.34 2gjxC1 VAL 233 HA -0.03 0.19 0.88 -0.75 4.13 4.41 2gjxC1 VAL 233 HB -0.29 -0.08 -0.21 -0.04 2.12 1.50 2gjxC1 VAL 233 HG13 -0.07 -0.05 -0.32 -0.04 0.97 0.50 2gjxC1 VAL 233 HG23 -0.43 0.01 -0.28 -0.04 0.95 0.21 2gjxC1 LEU 234 H 0.02 0.59 0.06 -0.55 8.37 8.50 2gjxC1 LEU 234 HA -0.01 0.20 1.01 -0.75 4.35 4.78 2gjxC1 LEU 234 HB2 -0.00 0.08 -0.03 -0.04 1.64 1.64 2gjxC1 LEU 234 HB3 0.05 0.00 0.24 -0.04 1.64 1.90 2gjxC1 LEU 234 HG -0.07 -0.09 -0.26 -0.04 1.64 1.17 2gjxC1 LEU 234 HD13 -0.14 0.04 -0.08 -0.04 0.93 0.71 2gjxC1 LEU 234 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.56 2gjxC1 HIS 235 H 0.07 0.28 -0.11 -0.55 8.41 8.10 2gjxC1 HIS 235 HA -0.01 0.15 0.45 -0.75 4.63 4.46 2gjxC1 HIS 235 HB2 -0.03 -0.01 -0.16 -0.04 3.26 3.02 2gjxC1 HIS 235 HB3 -0.12 -0.09 0.01 -0.04 3.20 2.96 2gjxC1 HIS 235 HD2 -0.10 -0.00 -0.56 -0.04 6.97 6.27 2gjxC1 HIS 235 HE1 -0.93 -0.04 -0.22 -0.04 7.75 6.52 2gjxC1 TRP 236 H 0.16 0.77 0.34 -0.55 7.97 8.69 2gjxC1 TRP 236 HA -0.07 0.07 0.58 -0.75 4.62 4.45 2gjxC1 TRP 236 HB2 -0.06 0.13 0.01 -0.04 3.23 3.26 2gjxC1 TRP 236 HB3 -0.16 -0.06 0.19 -0.04 3.23 3.15 2gjxC1 TRP 236 HD1 -0.11 0.03 -0.62 -0.04 7.22 6.48 2gjxC1 TRP 236 HE1 -0.20 -0.00 -0.12 -0.04 10.20 9.83 2gjxC1 TRP 236 HE3 0.12 0.07 -0.06 -0.04 7.59 7.67 2gjxC1 TRP 236 HZ2 -1.41 -0.02 -0.07 -0.04 7.44 5.90 2gjxC1 TRP 236 HZ3 0.03 0.06 0.00 -0.04 7.13 7.18 2gjxC1 TRP 236 HH2 -0.27 -0.04 -0.09 -0.04 7.19 6.75 2gjxC1 HIS 237 H 0.19 0.57 0.19 -0.55 8.41 8.82 2gjxC1 HIS 237 HA 0.01 0.06 0.65 -0.75 4.63 4.59 2gjxC1 HIS 237 HB2 -0.24 -0.00 0.07 -0.04 3.26 3.05 2gjxC1 HIS 237 HB3 -0.12 -0.00 0.31 -0.04 3.20 3.34 2gjxC1 HIS 237 HD2 0.11 -0.14 -0.12 -0.04 6.97 6.78 2gjxC1 HIS 237 HE1 0.22 -0.08 -0.02 -0.04 7.75 7.83 2gjxC1 ILE 238 H -0.41 0.40 0.28 -0.55 8.25 7.97 2gjxC1 ILE 238 HA 0.16 -0.03 0.21 -0.75 4.18 3.76 2gjxC1 ILE 238 HB -1.38 0.06 0.04 -0.04 1.89 0.57 2gjxC1 ILE 238 HG12 -0.17 -0.09 -0.13 -0.04 1.49 1.07 2gjxC1 ILE 238 HG13 -0.02 -0.01 -0.01 -0.04 1.21 1.14 2gjxC1 ILE 238 HG23 -1.09 0.04 0.05 -0.04 0.93 -0.12 2gjxC1 ILE 238 HD13 -0.70 0.01 -0.04 -0.04 0.88 0.10 2gjxC1 VAL 239 H -0.36 0.22 0.11 -0.55 8.24 7.66 2gjxC1 VAL 239 HA -0.05 0.27 1.02 -0.75 4.13 4.62 2gjxC1 VAL 239 HB -0.10 0.07 0.16 -0.04 2.12 2.21 2gjxC1 VAL 239 HG13 -1.13 -0.02 -0.12 -0.04 0.97 -0.34 2gjxC1 VAL 239 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 2gjxC1 ASP 240 H 0.20 0.55 0.25 -0.55 8.40 8.85 2gjxC1 ASP 240 HA 0.31 0.35 0.43 -0.75 4.63 4.97 2gjxC1 ASP 240 HB2 0.40 0.21 -0.25 -0.04 2.71 3.02 2gjxC1 ASP 240 HB3 0.20 -0.12 -0.07 -0.04 2.70 2.67 2gjxC1 ASP 241 H 0.19 0.13 0.10 -0.55 8.40 8.27 2gjxC1 ASP 241 HA 0.13 -0.26 0.37 -0.75 4.63 4.12 2gjxC1 ASP 241 HB2 0.10 0.01 0.13 -0.04 2.71 2.91 2gjxC1 ASP 241 HB3 0.04 0.14 -0.02 -0.04 2.70 2.82 2gjxC1 GLN 242 H 0.07 -0.03 -0.13 -0.55 8.47 7.83 2gjxC1 GLN 242 HA 0.02 0.10 0.31 -0.75 4.36 4.03 2gjxC1 GLN 242 HB2 0.04 -0.04 -0.08 -0.04 2.15 2.02 2gjxC1 GLN 242 HB3 0.08 0.13 0.02 -0.04 2.02 2.21 2gjxC1 GLN 242 HG2 0.03 0.09 0.05 -0.04 2.40 2.53 2gjxC1 GLN 242 HG3 0.04 0.04 0.02 -0.04 2.39 2.45 2gjxC1 GLN 242 HE21 0.01 -0.07 0.01 -0.04 6.97 6.89 2gjxC1 GLN 242 HE22 -0.00 0.10 0.01 -0.04 7.69 7.75 2gjxC1 SER 243 H -0.02 -0.00 -0.21 -0.55 8.46 7.68 2gjxC1 SER 243 HA -0.16 0.44 0.55 -0.75 4.49 4.57 2gjxC1 SER 243 HB2 -0.46 -0.20 0.12 -0.04 3.95 3.37 2gjxC1 SER 243 HB3 -1.43 0.13 -0.14 -0.04 3.93 2.45 2gjxC1 PHE 244 H 0.04 0.36 -0.48 -0.55 8.34 7.71 2gjxC1 PHE 244 HA 0.00 0.07 0.83 -0.75 4.62 4.77 2gjxC1 PHE 244 HB2 -0.09 -0.01 -0.26 -0.04 3.15 2.75 2gjxC1 PHE 244 HB3 -0.08 0.05 0.02 -0.04 3.06 3.00 2gjxC1 PHE 244 HD2 -0.28 0.03 -0.23 -0.04 7.28 6.76 2gjxC1 PHE 244 HE2 -1.17 0.02 -0.11 -0.04 7.38 6.07 2gjxC1 PHE 244 HZ -0.36 -0.02 -0.09 -0.04 7.32 6.81 2gjxC1 PRO 245 HA 0.08 0.22 0.59 -0.51 4.44 4.82 2gjxC1 PRO 245 HB2 0.39 -0.11 -0.05 -0.04 2.28 2.47 2gjxC1 PRO 245 HB3 0.28 0.07 0.10 -0.04 2.02 2.43 2gjxC1 PRO 245 HG2 0.23 -0.12 0.02 -0.04 2.03 2.12 2gjxC1 PRO 245 HG3 0.33 0.37 0.06 -0.04 2.03 2.76 2gjxC1 PRO 245 HD2 -0.13 0.04 0.13 -0.04 3.68 3.67 2gjxC1 PRO 245 HD3 0.05 0.09 -0.15 -0.04 3.65 3.60 2gjxC1 TYR 246 H -0.05 0.09 -0.16 -0.55 8.29 7.62 2gjxC1 TYR 246 HA 0.14 0.04 0.41 -0.75 4.56 4.40 2gjxC1 TYR 246 HB2 -0.17 -0.01 0.01 -0.04 3.06 2.84 2gjxC1 TYR 246 HB3 -0.30 -0.03 -0.05 -0.04 2.98 2.56 2gjxC1 TYR 246 HD2 0.13 -0.05 -0.21 -0.04 7.15 6.98 2gjxC1 TYR 246 HE2 -0.07 -0.06 -0.12 -0.04 6.85 6.56 2gjxC1 GLN 247 H -0.43 0.40 0.22 -0.55 8.47 8.11 2gjxC1 GLN 247 HA -0.01 0.08 0.83 -0.75 4.36 4.50 2gjxC1 GLN 247 HB2 -0.06 0.02 -0.07 -0.04 2.15 2.01 2gjxC1 GLN 247 HB3 -0.18 0.02 0.16 -0.04 2.02 1.97 2gjxC1 GLN 247 HG2 -0.10 -0.01 -0.34 -0.04 2.40 1.91 2gjxC1 GLN 247 HG3 -0.04 0.03 -0.03 -0.04 2.39 2.31 2gjxC1 GLN 247 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2gjxC1 GLN 247 HE22 -0.04 0.05 -0.07 -0.04 7.69 7.58 2gjxC1 SER 248 H 0.09 0.17 0.08 -0.55 8.46 8.26 2gjxC1 SER 248 HA 0.05 0.12 0.65 -0.75 4.49 4.56 2gjxC1 SER 248 HB2 0.50 0.06 -0.01 -0.04 3.95 4.47 2gjxC1 SER 248 HB3 0.26 0.32 0.08 -0.04 3.93 4.55 2gjxC1 ILE 249 H -0.03 0.18 0.15 -0.55 8.25 8.00 2gjxC1 ILE 249 HA -0.05 0.12 0.44 -0.75 4.18 3.93 2gjxC1 ILE 249 HB -0.07 -0.03 0.15 -0.04 1.89 1.90 2gjxC1 ILE 249 HG12 -0.06 -0.00 0.03 -0.04 1.49 1.41 2gjxC1 ILE 249 HG13 -0.08 0.02 0.09 -0.04 1.21 1.19 2gjxC1 ILE 249 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.74 2gjxC1 ILE 249 HD13 -0.06 0.01 0.04 -0.04 0.88 0.83 2gjxC1 THR 250 H -0.10 0.05 -0.01 -0.55 8.28 7.67 2gjxC1 THR 250 HA -0.25 0.14 0.44 -0.75 4.39 3.97 2gjxC1 THR 250 HB -0.68 0.03 0.01 -0.04 4.32 3.64 2gjxC1 THR 250 HG23 -0.17 0.02 0.03 -0.04 1.22 1.06 2gjxC1 PHE 251 H 0.06 -0.03 -0.51 -0.55 8.34 7.32 2gjxC1 PHE 251 HA 0.05 0.25 0.80 -0.75 4.62 4.97 2gjxC1 PHE 251 HB2 0.14 -0.05 0.11 -0.04 3.15 3.31 2gjxC1 PHE 251 HB3 0.13 -0.04 0.03 -0.04 3.06 3.15 2gjxC1 PHE 251 HD2 0.14 -0.03 -0.06 -0.04 7.28 7.29 2gjxC1 PHE 251 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.23 2gjxC1 PHE 251 HZ 0.04 0.02 0.00 -0.04 7.32 7.35 2gjxC1 PRO 252 HA 0.03 0.16 0.44 -0.51 4.44 4.57 2gjxC1 PRO 252 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2gjxC1 PRO 252 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 2gjxC1 PRO 252 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 2gjxC1 PRO 252 HG3 -0.02 0.19 0.04 -0.04 2.03 2.20 2gjxC1 PRO 252 HD2 0.05 0.05 0.10 -0.04 3.68 3.84 2gjxC1 PRO 252 HD3 -0.03 0.29 -0.45 -0.04 3.65 3.42 2gjxC1 GLU 253 H 0.08 0.14 -0.31 -0.55 8.60 7.97 2gjxC1 GLU 253 HA -0.01 0.08 0.37 -0.75 4.29 3.98 2gjxC1 GLU 253 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 2gjxC1 GLU 253 HB3 -0.03 0.14 0.10 -0.04 1.99 2.17 2gjxC1 GLU 253 HG2 0.04 -0.06 0.01 -0.04 2.34 2.28 2gjxC1 GLU 253 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 2gjxC1 LEU 254 H -0.01 0.33 -0.38 -0.55 8.37 7.77 2gjxC1 LEU 254 HA -0.36 0.07 0.50 -0.75 4.35 3.81 2gjxC1 LEU 254 HB2 -0.11 0.14 0.17 -0.04 1.64 1.80 2gjxC1 LEU 254 HB3 -1.08 0.05 -0.04 -0.04 1.64 0.53 2gjxC1 LEU 254 HG -0.75 0.02 0.05 -0.04 1.64 0.92 2gjxC1 LEU 254 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.70 2gjxC1 LEU 254 HD23 -0.22 -0.00 -0.02 -0.04 0.89 0.61 2gjxC1 SER 255 H 0.01 0.14 0.01 -0.55 8.46 8.06 2gjxC1 SER 255 HA 0.18 0.28 0.60 -0.75 4.49 4.79 2gjxC1 SER 255 HB2 0.09 0.02 -0.06 -0.04 3.95 3.96 2gjxC1 SER 255 HB3 0.19 0.34 0.07 -0.04 3.93 4.49 2gjxC1 ASN 256 H -0.01 0.29 -0.10 -0.55 8.53 8.15 2gjxC1 ASN 256 HA -0.01 0.02 0.33 -0.75 4.76 4.36 2gjxC1 ASN 256 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 2gjxC1 ASN 256 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.70 2gjxC1 ASN 256 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2gjxC1 ASN 256 HD22 -0.00 -0.03 -0.09 -0.04 7.74 7.58 2gjxC1 LYS 257 H -0.06 0.23 -0.47 -0.55 8.42 7.57 2gjxC1 LYS 257 HA -0.03 0.16 0.82 -0.75 4.32 4.52 2gjxC1 LYS 257 HB2 -0.09 0.07 -0.29 -0.04 1.87 1.52 2gjxC1 LYS 257 HB3 -0.06 -0.03 -0.05 -0.04 1.79 1.62 2gjxC1 LYS 257 HG2 -0.04 -0.14 -0.12 -0.04 1.46 1.12 2gjxC1 LYS 257 HG3 -0.05 0.11 0.02 -0.04 1.46 1.50 2gjxC1 LYS 257 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2gjxC1 LYS 257 HD3 -0.03 0.10 -0.18 -0.04 1.68 1.53 2gjxC1 LYS 257 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 2gjxC1 LYS 257 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.79 2gjxC1 GLY 258 H -0.05 0.10 -0.19 -0.55 8.43 7.74 2gjxC1 GLY 258 HA2 -0.03 0.09 0.61 -0.51 4.01 4.17 2gjxC1 GLY 258 HA3 -0.03 0.07 0.35 -0.51 4.01 3.89 2gjxC1 SER 259 H 0.03 0.39 0.03 -0.55 8.46 8.36 2gjxC1 SER 259 HA -0.04 -0.29 0.33 -0.75 4.49 3.74 2gjxC1 SER 259 HB2 -0.00 0.02 0.06 -0.04 3.95 3.98 2gjxC1 SER 259 HB3 0.05 0.18 0.08 -0.04 3.93 4.20 2gjxC1 TYR 260 H -0.08 0.08 0.15 -0.55 8.29 7.89 2gjxC1 TYR 260 HA -0.07 0.15 0.50 -0.75 4.56 4.38 2gjxC1 TYR 260 HB2 -0.29 -0.09 0.18 -0.04 3.06 2.81 2gjxC1 TYR 260 HB3 -0.32 -0.02 0.00 -0.04 2.98 2.60 2gjxC1 TYR 260 HD2 0.01 -0.03 0.05 -0.04 7.15 7.14 2gjxC1 TYR 260 HE2 0.01 -0.06 -0.16 -0.04 6.85 6.60 2gjxC1 SER 261 H -0.03 0.20 0.02 -0.55 8.46 8.11 2gjxC1 SER 261 HA -0.02 0.27 0.39 -0.75 4.49 4.38 2gjxC1 SER 261 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 2gjxC1 SER 261 HB3 -0.09 0.19 -0.11 -0.04 3.93 3.88 2gjxC1 LEU 262 H -0.00 0.20 0.08 -0.55 8.37 8.11 2gjxC1 LEU 262 HA -0.01 0.17 0.22 -0.75 4.35 3.97 2gjxC1 LEU 262 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.61 2gjxC1 LEU 262 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 2gjxC1 LEU 262 HG -0.01 0.01 0.06 -0.04 1.64 1.67 2gjxC1 LEU 262 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 2gjxC1 LEU 262 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.86 2gjxC1 SER 263 H 0.03 0.00 -0.40 -0.55 8.46 7.55 2gjxC1 SER 263 HA -0.05 0.15 0.63 -0.75 4.49 4.47 2gjxC1 SER 263 HB2 -0.05 0.01 0.04 -0.04 3.95 3.92 2gjxC1 SER 263 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 2gjxC1 HIS 264 H 0.06 0.21 -0.29 -0.55 8.41 7.84 2gjxC1 HIS 264 HA -1.38 0.09 0.57 -0.75 4.63 3.15 2gjxC1 HIS 264 HB2 -0.18 -0.10 0.25 -0.04 3.26 3.19 2gjxC1 HIS 264 HB3 -0.51 -0.01 0.18 -0.04 3.20 2.82 2gjxC1 HIS 264 HD2 0.14 -0.04 0.02 -0.04 6.97 7.05 2gjxC1 HIS 264 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 2gjxC1 VAL 265 H -0.34 0.45 -0.21 -0.55 8.24 7.60 2gjxC1 VAL 265 HA -0.11 0.23 0.94 -0.75 4.13 4.44 2gjxC1 VAL 265 HB -0.06 0.04 -0.10 -0.04 2.12 1.97 2gjxC1 VAL 265 HG13 0.00 0.00 -0.24 -0.04 0.97 0.69 2gjxC1 VAL 265 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 2gjxC1 TYR 266 H 0.13 0.63 0.08 -0.55 8.29 8.57 2gjxC1 TYR 266 HA 0.18 0.10 0.95 -0.75 4.56 5.03 2gjxC1 TYR 266 HB2 0.14 -0.05 0.07 -0.04 3.06 3.17 2gjxC1 TYR 266 HB3 0.22 -0.01 -0.00 -0.04 2.98 3.14 2gjxC1 TYR 266 HD2 0.27 -0.06 -0.11 -0.04 7.15 7.21 2gjxC1 TYR 266 HE2 0.16 0.06 -0.01 -0.04 6.85 7.02 2gjxC1 THR 267 H 0.12 0.17 0.13 -0.55 8.28 8.15 2gjxC1 THR 267 HA -0.03 0.20 0.48 -0.75 4.39 4.29 2gjxC1 THR 267 HB 0.00 0.04 0.16 -0.04 4.32 4.48 2gjxC1 THR 267 HG23 0.02 0.06 0.04 -0.04 1.22 1.29 2gjxC1 PRO 268 HA -0.07 0.13 0.50 -0.51 4.44 4.48 2gjxC1 PRO 268 HB2 -0.03 -0.00 0.09 -0.04 2.28 2.29 2gjxC1 PRO 268 HB3 -0.06 0.10 0.11 -0.04 2.02 2.14 2gjxC1 PRO 268 HG2 -0.06 0.06 0.09 -0.04 2.03 2.09 2gjxC1 PRO 268 HG3 -0.10 0.12 0.11 -0.04 2.03 2.12 2gjxC1 PRO 268 HD2 -0.04 0.07 0.23 -0.04 3.68 3.91 2gjxC1 PRO 268 HD3 -0.09 0.21 0.22 -0.04 3.65 3.95 2gjxC1 ASN 269 H 0.01 0.12 -0.19 -0.55 8.53 7.92 2gjxC1 ASN 269 HA 0.02 0.14 0.44 -0.75 4.76 4.61 2gjxC1 ASN 269 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 2gjxC1 ASN 269 HB3 0.03 -0.02 0.00 -0.04 2.79 2.76 2gjxC1 ASN 269 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2gjxC1 ASN 269 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.60 2gjxC1 ASP 270 H 0.07 0.08 -0.27 -0.55 8.40 7.74 2gjxC1 ASP 270 HA 0.10 0.07 0.51 -0.75 4.63 4.56 2gjxC1 ASP 270 HB2 0.22 0.12 0.16 -0.04 2.71 3.17 2gjxC1 ASP 270 HB3 0.31 0.02 0.03 -0.04 2.70 3.02 2gjxC1 VAL 271 H 0.11 0.56 -0.10 -0.55 8.24 8.26 2gjxC1 VAL 271 HA 0.33 0.01 0.40 -0.75 4.13 4.12 2gjxC1 VAL 271 HB -0.04 0.11 0.12 -0.04 2.12 2.27 2gjxC1 VAL 271 HG13 -0.29 0.01 -0.10 -0.04 0.97 0.55 2gjxC1 VAL 271 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 2gjxC1 ARG 272 H 0.02 0.56 -0.13 -0.55 8.46 8.37 2gjxC1 ARG 272 HA 0.01 0.08 0.41 -0.75 4.34 4.09 2gjxC1 ARG 272 HB2 -0.00 0.16 0.17 -0.04 1.90 2.19 2gjxC1 ARG 272 HB3 0.03 0.01 0.15 -0.04 1.80 1.95 2gjxC1 ARG 272 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 2gjxC1 ARG 272 HG3 0.02 0.06 0.07 -0.04 1.67 1.77 2gjxC1 ARG 272 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2gjxC1 ARG 272 HD3 0.02 0.01 -0.01 -0.04 3.22 3.21 2gjxC1 MET 273 H 0.07 0.46 -0.34 -0.55 8.47 8.12 2gjxC1 MET 273 HA 0.08 0.02 0.45 -0.75 4.52 4.32 2gjxC1 MET 273 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 2gjxC1 MET 273 HB3 0.06 0.09 0.22 -0.04 2.03 2.35 2gjxC1 MET 273 HG2 -0.02 -0.00 -0.18 -0.04 2.63 2.38 2gjxC1 MET 273 HG3 0.05 -0.01 0.04 -0.04 2.56 2.60 2gjxC1 MET 273 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 2gjxC1 VAL 274 H 0.11 0.46 -0.15 -0.55 8.24 8.11 2gjxC1 VAL 274 HA 0.03 0.02 0.43 -0.75 4.13 3.86 2gjxC1 VAL 274 HB 0.26 0.12 0.16 -0.04 2.12 2.62 2gjxC1 VAL 274 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.60 2gjxC1 VAL 274 HG23 -0.10 0.03 0.00 -0.04 0.95 0.85 2gjxC1 ILE 275 H 0.16 0.57 -0.06 -0.55 8.25 8.38 2gjxC1 ILE 275 HA 0.21 0.03 0.41 -0.75 4.18 4.08 2gjxC1 ILE 275 HB 0.12 0.09 0.19 -0.04 1.89 2.25 2gjxC1 ILE 275 HG12 0.24 -0.07 0.08 -0.04 1.49 1.70 2gjxC1 ILE 275 HG13 0.18 0.09 0.10 -0.04 1.21 1.53 2gjxC1 ILE 275 HG23 0.20 0.00 -0.02 -0.04 0.93 1.07 2gjxC1 ILE 275 HD13 -0.29 -0.02 -0.00 -0.04 0.88 0.53 2gjxC1 GLU 276 H 0.16 0.49 -0.13 -0.55 8.60 8.57 2gjxC1 GLU 276 HA 0.16 0.05 0.48 -0.75 4.29 4.24 2gjxC1 GLU 276 HB2 0.13 0.05 0.13 -0.04 2.09 2.36 2gjxC1 GLU 276 HB3 0.12 0.05 0.10 -0.04 1.99 2.22 2gjxC1 GLU 276 HG2 0.06 -0.04 -0.00 -0.04 2.34 2.32 2gjxC1 GLU 276 HG3 0.06 -0.01 -0.08 -0.04 2.34 2.27 2gjxC1 TYR 277 H 0.22 0.41 -0.28 -0.55 8.29 8.09 2gjxC1 TYR 277 HA 0.02 0.02 0.45 -0.75 4.56 4.29 2gjxC1 TYR 277 HB2 0.02 0.14 0.16 -0.04 3.06 3.34 2gjxC1 TYR 277 HB3 0.00 0.07 0.10 -0.04 2.98 3.12 2gjxC1 TYR 277 HD2 -0.02 0.00 -0.08 -0.04 7.15 7.02 2gjxC1 TYR 277 HE2 -0.04 0.07 -0.02 -0.04 6.85 6.82 2gjxC1 ALA 278 H 0.17 0.39 -0.28 -0.55 8.40 8.14 2gjxC1 ALA 278 HA 0.06 0.06 0.45 -0.75 4.34 4.15 2gjxC1 ALA 278 HB3 0.11 0.03 0.00 -0.04 1.41 1.51 2gjxC1 ARG 279 H 0.12 0.35 -0.15 -0.55 8.46 8.23 2gjxC1 ARG 279 HA 0.12 0.05 0.43 -0.75 4.34 4.18 2gjxC1 ARG 279 HB2 0.13 0.09 0.17 -0.04 1.90 2.25 2gjxC1 ARG 279 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 2gjxC1 ARG 279 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 2gjxC1 ARG 279 HG3 -0.07 -0.06 0.11 -0.04 1.67 1.61 2gjxC1 ARG 279 HD2 -0.79 0.12 -0.30 -0.04 3.22 2.21 2gjxC1 ARG 279 HD3 -1.23 -0.04 -0.07 -0.04 3.22 1.84 2gjxC1 LEU 280 H -0.01 0.37 -0.31 -0.55 8.37 7.87 2gjxC1 LEU 280 HA -0.01 -0.02 0.41 -0.75 4.35 3.97 2gjxC1 LEU 280 HB2 -0.18 0.18 0.02 -0.04 1.64 1.61 2gjxC1 LEU 280 HB3 -0.10 -0.05 0.10 -0.04 1.64 1.55 2gjxC1 LEU 280 HG -0.04 0.27 0.12 -0.04 1.64 1.95 2gjxC1 LEU 280 HD13 -0.09 -0.03 -0.00 -0.04 0.93 0.77 2gjxC1 LEU 280 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 2gjxC1 ARG 281 H 0.02 0.32 -0.87 -0.55 8.46 7.37 2gjxC1 ARG 281 HA 0.04 0.15 0.82 -0.75 4.34 4.59 2gjxC1 ARG 281 HB2 -0.05 0.05 0.03 -0.04 1.90 1.89 2gjxC1 ARG 281 HB3 -0.04 0.00 0.13 -0.04 1.80 1.85 2gjxC1 ARG 281 HG2 -0.12 0.00 -0.06 -0.04 1.67 1.45 2gjxC1 ARG 281 HG3 -0.17 -0.08 -0.49 -0.04 1.67 0.89 2gjxC1 ARG 281 HD2 -0.28 0.09 -0.12 -0.04 3.22 2.86 2gjxC1 ARG 281 HD3 -0.20 0.06 -0.18 -0.04 3.22 2.86 2gjxC1 GLY 282 H 0.21 0.44 -0.10 -0.55 8.43 8.43 2gjxC1 GLY 282 HA2 0.18 -0.04 0.32 -0.51 4.01 3.96 2gjxC1 GLY 282 HA3 0.25 -0.01 0.38 -0.51 4.01 4.12 2gjxC1 ILE 283 H 0.06 0.48 -0.15 -0.55 8.25 8.09 2gjxC1 ILE 283 HA 0.01 0.22 0.96 -0.75 4.18 4.62 2gjxC1 ILE 283 HB 0.05 -0.09 -0.02 -0.04 1.89 1.79 2gjxC1 ILE 283 HG12 0.06 0.24 -0.18 -0.04 1.49 1.57 2gjxC1 ILE 283 HG13 0.04 0.18 -0.43 -0.04 1.21 0.96 2gjxC1 ILE 283 HG23 0.04 -0.03 -0.41 -0.04 0.93 0.49 2gjxC1 ILE 283 HD13 0.01 -0.07 -0.11 -0.04 0.88 0.67 2gjxC1 ARG 284 H -0.01 0.97 0.25 -0.55 8.46 9.12 2gjxC1 ARG 284 HA 0.07 0.11 0.58 -0.75 4.34 4.34 2gjxC1 ARG 284 HB2 -0.01 -0.02 0.16 -0.04 1.90 1.99 2gjxC1 ARG 284 HB3 0.04 -0.12 -0.02 -0.04 1.80 1.65 2gjxC1 ARG 284 HG2 -0.01 0.22 -0.01 -0.04 1.67 1.84 2gjxC1 ARG 284 HG3 -0.08 0.09 -0.09 -0.04 1.67 1.55 2gjxC1 ARG 284 HD2 -0.02 -0.10 -0.37 -0.04 3.22 2.70 2gjxC1 ARG 284 HD3 -0.03 0.07 -0.14 -0.04 3.22 3.08 2gjxC1 VAL 285 H 0.12 0.20 0.09 -0.55 8.24 8.10 2gjxC1 VAL 285 HA 0.13 0.17 0.96 -0.75 4.13 4.64 2gjxC1 VAL 285 HB 0.29 -0.01 0.21 -0.04 2.12 2.57 2gjxC1 VAL 285 HG13 0.51 -0.01 -0.10 -0.04 0.97 1.34 2gjxC1 VAL 285 HG23 0.20 0.02 -0.15 -0.04 0.95 0.98 2gjxC1 LEU 286 H 0.04 0.19 -0.14 -0.55 8.37 7.91 2gjxC1 LEU 286 HA -0.04 0.28 0.69 -0.75 4.35 4.53 2gjxC1 LEU 286 HB2 -0.01 0.00 -0.14 -0.04 1.64 1.45 2gjxC1 LEU 286 HB3 -0.10 -0.10 -0.11 -0.04 1.64 1.29 2gjxC1 LEU 286 HG -0.29 -0.02 -0.41 -0.04 1.64 0.88 2gjxC1 LEU 286 HD13 -0.01 0.05 -0.26 -0.04 0.93 0.68 2gjxC1 LEU 286 HD23 -0.19 -0.03 -0.23 -0.04 0.89 0.40 2gjxC1 PRO 287 HA -0.41 0.13 0.72 -0.51 4.44 4.36 2gjxC1 PRO 287 HB2 -0.69 -0.03 -0.02 -0.04 2.28 1.49 2gjxC1 PRO 287 HB3 -2.18 0.02 0.07 -0.04 2.02 -0.10 2gjxC1 PRO 287 HG2 -0.29 -0.03 0.15 -0.04 2.03 1.82 2gjxC1 PRO 287 HG3 -0.94 0.12 0.12 -0.04 2.03 1.29 2gjxC1 PRO 287 HD2 -0.13 0.17 0.33 -0.04 3.68 4.01 2gjxC1 PRO 287 HD3 -0.18 0.51 0.43 -0.04 3.65 4.37 2gjxC1 GLU 288 H -0.42 0.43 0.26 -0.55 8.60 8.33 2gjxC1 GLU 288 HA 0.01 0.42 1.00 -0.75 4.29 4.97 2gjxC1 GLU 288 HB2 -0.15 0.00 -0.20 -0.04 2.09 1.71 2gjxC1 GLU 288 HB3 -0.10 -0.06 0.04 -0.04 1.99 1.84 2gjxC1 GLU 288 HG2 -0.02 -0.16 -0.36 -0.04 2.34 1.77 2gjxC1 GLU 288 HG3 0.18 0.07 -0.28 -0.04 2.34 2.27 2gjxC1 PHE 289 H 0.35 0.51 0.00 -0.55 8.34 8.65 2gjxC1 PHE 289 HA 0.18 0.08 0.88 -0.75 4.62 5.00 2gjxC1 PHE 289 HB2 0.39 0.06 0.08 -0.04 3.15 3.64 2gjxC1 PHE 289 HB3 0.64 0.02 0.08 -0.04 3.06 3.75 2gjxC1 PHE 289 HD2 -0.04 0.04 -0.13 -0.04 7.28 7.11 2gjxC1 PHE 289 HE2 -0.59 0.02 -0.09 -0.04 7.38 6.68 2gjxC1 PHE 289 HZ -1.04 0.00 -0.07 -0.04 7.32 6.18 2gjxC1 ASP 290 H 0.08 0.11 -0.32 -0.55 8.40 7.72 2gjxC1 ASP 290 HA 0.29 -0.00 0.15 -0.75 4.63 4.31 2gjxC1 ASP 290 HB2 0.17 -0.02 0.03 -0.04 2.71 2.85 2gjxC1 ASP 290 HB3 0.21 0.15 0.02 -0.04 2.70 3.03 2gjxC1 THR 291 H 0.22 0.15 0.46 -0.55 8.28 8.56 2gjxC1 THR 291 HA -0.13 0.12 0.48 -0.75 4.39 4.11 2gjxC1 THR 291 HB -0.17 0.21 -0.11 -0.04 4.32 4.21 2gjxC1 THR 291 HG23 0.30 0.04 -0.03 -0.04 1.22 1.49 2gjxC1 PRO 292 HA -0.19 0.16 0.36 -0.51 4.44 4.26 2gjxC1 PRO 292 HB2 -0.19 -0.10 0.08 -0.04 2.28 2.03 2gjxC1 PRO 292 HB3 -0.75 0.13 0.08 -0.04 2.02 1.43 2gjxC1 PRO 292 HG2 0.01 -0.05 -0.04 -0.04 2.03 1.91 2gjxC1 PRO 292 HG3 0.04 0.10 0.04 -0.04 2.03 2.17 2gjxC1 PRO 292 HD2 0.14 -0.04 0.24 -0.04 3.68 3.98 2gjxC1 PRO 292 HD3 0.33 0.20 0.26 -0.04 3.65 4.39 2gjxC1 GLY 293 H -0.02 0.09 -0.21 -0.55 8.43 7.73 2gjxC1 GLY 293 HA2 -0.26 0.06 0.60 -0.51 4.01 3.90 2gjxC1 GLY 293 HA3 -0.20 0.17 0.20 -0.51 4.01 3.67 2gjxC1 HIS 294 H -0.40 0.14 0.11 -0.55 8.41 7.72 2gjxC1 HIS 294 HA -0.03 -0.05 0.33 -0.75 4.63 4.12 2gjxC1 HIS 294 HB2 0.06 0.20 -0.13 -0.04 3.26 3.35 2gjxC1 HIS 294 HB3 0.10 -0.12 0.21 -0.04 3.20 3.36 2gjxC1 HIS 294 HD2 -0.04 -0.03 -0.24 -0.04 6.97 6.62 2gjxC1 HIS 294 HE1 -0.25 0.02 -0.01 -0.04 7.75 7.45 2gjxC1 THR 295 H -0.12 0.09 -0.25 -0.55 8.28 7.45 2gjxC1 THR 295 HA -0.07 0.25 0.67 -0.75 4.39 4.49 2gjxC1 THR 295 HB -0.93 -0.07 0.09 -0.04 4.32 3.37 2gjxC1 THR 295 HG23 -0.85 0.07 -0.34 -0.04 1.22 0.06 2gjxC1 LEU 296 H 0.07 0.04 -0.13 -0.55 8.37 7.80 2gjxC1 LEU 296 HA -0.01 0.13 0.42 -0.75 4.35 4.13 2gjxC1 LEU 296 HB2 0.01 -0.17 0.12 -0.04 1.64 1.56 2gjxC1 LEU 296 HB3 0.05 0.34 0.15 -0.04 1.64 2.13 2gjxC1 LEU 296 HG 0.01 -0.02 0.00 -0.04 1.64 1.60 2gjxC1 LEU 296 HD13 0.01 0.03 -0.07 -0.04 0.93 0.85 2gjxC1 LEU 296 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2gjxC1 SER 297 H 0.24 0.16 -0.12 -0.55 8.46 8.20 2gjxC1 SER 297 HA 0.05 0.16 0.33 -0.75 4.49 4.28 2gjxC1 SER 297 HB2 0.13 0.02 -0.13 -0.04 3.95 3.93 2gjxC1 SER 297 HB3 0.11 0.13 -0.25 -0.04 3.93 3.88 2gjxC1 TRP 298 H 0.61 0.10 -0.58 -0.55 7.97 7.55 2gjxC1 TRP 298 HA -0.33 0.06 0.39 -0.75 4.62 3.99 2gjxC1 TRP 298 HB2 -0.11 0.19 0.02 -0.04 3.23 3.29 2gjxC1 TRP 298 HB3 -0.20 -0.05 -0.04 -0.04 3.23 2.90 2gjxC1 TRP 298 HD1 0.16 -0.16 -0.15 -0.04 7.22 7.03 2gjxC1 TRP 298 HE1 0.23 0.01 -0.07 -0.04 10.20 10.33 2gjxC1 TRP 298 HE3 -0.09 -0.05 -0.06 -0.04 7.59 7.35 2gjxC1 TRP 298 HZ2 0.28 -0.06 -0.15 -0.04 7.44 7.47 2gjxC1 TRP 298 HZ3 -0.53 -0.04 -0.06 -0.04 7.13 6.46 2gjxC1 TRP 298 HH2 -0.00 0.03 -0.06 -0.04 7.19 7.12 2gjxC1 GLY 299 H 0.01 0.31 -0.25 -0.55 8.43 7.95 2gjxC1 GLY 299 HA2 -0.20 0.06 0.35 -0.51 4.01 3.70 2gjxC1 GLY 299 HA3 -0.29 0.04 0.25 -0.51 4.01 3.51 2gjxC1 LYS 300 H -0.12 0.21 -0.42 -0.55 8.42 7.54 2gjxC1 LYS 300 HA -0.14 0.02 0.33 -0.75 4.32 3.78 2gjxC1 LYS 300 HB2 -0.09 0.14 -0.12 -0.04 1.87 1.76 2gjxC1 LYS 300 HB3 -0.08 0.03 -0.04 -0.04 1.79 1.66 2gjxC1 LYS 300 HG2 -0.08 -0.08 -0.01 -0.04 1.46 1.25 2gjxC1 LYS 300 HG3 -0.08 -0.02 0.00 -0.04 1.46 1.32 2gjxC1 LYS 300 HD2 -0.03 0.12 0.06 -0.04 1.69 1.80 2gjxC1 LYS 300 HD3 -0.02 -0.11 0.00 -0.04 1.68 1.51 2gjxC1 LYS 300 HE2 -0.01 -0.14 0.00 -0.04 2.99 2.80 2gjxC1 LYS 300 HE3 -0.03 0.07 0.12 -0.04 2.99 3.10 2gjxC1 GLY 301 H -0.18 0.24 -0.48 -0.55 8.43 7.47 2gjxC1 GLY 301 HA2 -0.12 0.15 0.47 -0.51 4.01 4.00 2gjxC1 GLY 301 HA3 -0.21 -0.10 0.10 -0.51 4.01 3.29 2gjxC1 GLN 302 H -0.25 0.47 0.08 -0.55 8.47 8.22 2gjxC1 GLN 302 HA -0.21 0.04 0.67 -0.75 4.36 4.11 2gjxC1 GLN 302 HB2 -0.66 -0.01 0.02 -0.04 2.15 1.46 2gjxC1 GLN 302 HB3 -0.52 -0.02 0.05 -0.04 2.02 1.49 2gjxC1 GLN 302 HG2 -1.09 0.00 -0.10 -0.04 2.40 1.18 2gjxC1 GLN 302 HG3 -0.39 -0.10 -0.20 -0.04 2.39 1.66 2gjxC1 GLN 302 HE21 0.07 0.03 -0.02 -0.04 6.97 7.00 2gjxC1 GLN 302 HE22 -0.21 -0.01 -0.06 -0.04 7.69 7.38 2gjxC1 LYS 303 H -0.12 0.09 0.10 -0.55 8.42 7.94 2gjxC1 LYS 303 HA -0.13 0.28 0.19 -0.75 4.32 3.91 2gjxC1 LYS 303 HB2 -0.04 0.02 -0.00 -0.04 1.87 1.80 2gjxC1 LYS 303 HB3 -0.06 0.09 0.07 -0.04 1.79 1.85 2gjxC1 LYS 303 HG2 -0.05 -0.02 0.12 -0.04 1.46 1.48 2gjxC1 LYS 303 HG3 -0.04 -0.11 0.07 -0.04 1.46 1.34 2gjxC1 LYS 303 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2gjxC1 LYS 303 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 2gjxC1 LYS 303 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2gjxC1 LYS 303 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2gjxC1 ASP 304 H -0.09 0.06 -0.04 -0.55 8.40 7.79 2gjxC1 ASP 304 HA -0.02 0.29 0.79 -0.75 4.63 4.94 2gjxC1 ASP 304 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.68 2gjxC1 ASP 304 HB3 0.00 -0.02 0.18 -0.04 2.70 2.82 2gjxC1 LEU 305 H -0.17 0.38 -0.61 -0.55 8.37 7.43 2gjxC1 LEU 305 HA -0.15 0.05 0.54 -0.75 4.35 4.03 2gjxC1 LEU 305 HB2 -0.43 -0.08 -0.10 -0.04 1.64 0.99 2gjxC1 LEU 305 HB3 -0.23 0.17 -0.01 -0.04 1.64 1.52 2gjxC1 LEU 305 HG -0.15 -0.04 -0.26 -0.04 1.64 1.15 2gjxC1 LEU 305 HD13 -0.21 -0.01 -0.00 -0.04 0.93 0.67 2gjxC1 LEU 305 HD23 -0.17 -0.00 -0.14 -0.04 0.89 0.53 2gjxC1 LEU 306 H -0.13 0.20 -0.00 -0.55 8.37 7.89 2gjxC1 LEU 306 HA -0.03 0.05 0.56 -0.75 4.35 4.18 2gjxC1 LEU 306 HB2 -0.21 0.04 0.00 -0.04 1.64 1.43 2gjxC1 LEU 306 HB3 0.04 0.07 -0.04 -0.04 1.64 1.67 2gjxC1 LEU 306 HG -0.16 -0.08 -0.03 -0.04 1.64 1.34 2gjxC1 LEU 306 HD13 -0.17 0.05 0.04 -0.04 0.93 0.81 2gjxC1 LEU 306 HD23 -0.12 0.06 -0.20 -0.04 0.89 0.58 2gjxC1 THR 307 H 0.10 0.55 0.03 -0.55 8.28 8.41 2gjxC1 THR 307 HA 0.16 0.14 0.56 -0.75 4.39 4.49 2gjxC1 THR 307 HB 0.11 -0.13 -0.01 -0.04 4.32 4.25 2gjxC1 THR 307 HG23 0.27 -0.00 -0.27 -0.04 1.22 1.18 2gjxC1 PRO 308 HA -0.39 0.12 0.54 -0.51 4.44 4.20 2gjxC1 PRO 308 HB2 -0.28 0.02 -0.05 -0.04 2.28 1.93 2gjxC1 PRO 308 HB3 -0.13 0.07 0.05 -0.04 2.02 1.97 2gjxC1 PRO 308 HG2 0.16 -0.05 0.14 -0.04 2.03 2.24 2gjxC1 PRO 308 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 2gjxC1 PRO 308 HD2 0.14 -0.02 0.20 -0.04 3.68 3.97 2gjxC1 PRO 308 HD3 0.15 0.35 0.26 -0.04 3.65 4.38 2gjxC1 CYS 309 H -0.27 0.36 0.19 -0.55 8.50 8.22 2gjxC1 CYS 309 HA -0.01 0.03 0.39 -0.75 4.58 4.23 2gjxC1 CYS 309 HB2 -0.16 0.22 -0.04 -0.04 2.97 2.95 2gjxC1 CYS 309 HB3 -0.08 -0.02 -0.14 -0.04 2.97 2.69 2gjxC1 TYR 310 H 0.19 0.22 0.16 -0.55 8.29 8.31 2gjxC1 TYR 310 HA -0.06 -0.03 0.46 -0.75 4.56 4.17 2gjxC1 TYR 310 HB2 -0.01 0.21 0.27 -0.04 3.06 3.48 2gjxC1 TYR 310 HB3 -0.02 0.00 0.08 -0.04 2.98 3.01 2gjxC1 TYR 310 HD2 -0.01 0.10 0.07 -0.04 7.15 7.27 2gjxC1 TYR 310 HE2 -0.00 -0.04 0.04 -0.04 6.85 6.81 2gjxC1 SER 311 H -0.09 0.10 0.16 -0.55 8.46 8.08 2gjxC1 SER 311 HA 0.01 0.22 0.73 -0.75 4.49 4.70 2gjxC1 SER 311 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.98 2gjxC1 SER 311 HB3 -0.05 0.06 -0.11 -0.04 3.93 3.79 2gjxC1 LEU 316 HA -0.01 -0.04 0.18 -0.75 4.35 3.72 2gjxC1 LEU 316 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.48 2gjxC1 LEU 316 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2gjxC1 LEU 316 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 2gjxC1 LEU 316 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2gjxC1 LEU 316 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2gjxC1 ASP 317 H -0.03 0.11 0.06 -0.55 8.40 7.99 2gjxC1 ASP 317 HA -0.12 0.07 0.56 -0.75 4.63 4.39 2gjxC1 ASP 317 HB2 -0.10 -0.01 0.21 -0.04 2.71 2.77 2gjxC1 ASP 317 HB3 -0.22 0.05 0.11 -0.04 2.70 2.59 2gjxC1 SER 318 H -0.10 0.30 0.08 -0.55 8.46 8.20 2gjxC1 SER 318 HA 0.01 0.01 0.20 -0.75 4.49 3.95 2gjxC1 SER 318 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 2gjxC1 SER 318 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 2gjxC1 PHE 319 H 0.14 0.12 0.19 -0.55 8.34 8.24 2gjxC1 PHE 319 HA -0.06 0.07 0.94 -0.75 4.62 4.82 2gjxC1 PHE 319 HB2 -0.06 -0.04 0.06 -0.04 3.15 3.07 2gjxC1 PHE 319 HB3 -0.06 0.02 0.04 -0.04 3.06 3.02 2gjxC1 PHE 319 HD2 -0.04 -0.06 -0.30 -0.04 7.28 6.84 2gjxC1 PHE 319 HE2 -0.04 0.00 -0.07 -0.04 7.38 7.23 2gjxC1 PHE 319 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 2gjxC1 GLY 320 H 0.11 0.59 0.20 -0.55 8.43 8.78 2gjxC1 GLY 320 HA2 -0.13 0.11 0.86 -0.51 4.01 4.34 2gjxC1 GLY 320 HA3 -0.15 -0.03 0.35 -0.51 4.01 3.67 2gjxC1 PRO 321 HA -0.23 0.14 0.49 -0.51 4.44 4.33 2gjxC1 PRO 321 HB2 -0.41 0.13 -0.11 -0.04 2.28 1.85 2gjxC1 PRO 321 HB3 -0.39 -0.02 -0.14 -0.04 2.02 1.43 2gjxC1 PRO 321 HG2 -1.39 0.07 -0.03 -0.04 2.03 0.64 2gjxC1 PRO 321 HG3 -0.59 -0.08 0.07 -0.04 2.03 1.38 2gjxC1 PRO 321 HD2 -0.72 0.09 0.08 -0.04 3.68 3.09 2gjxC1 PRO 321 HD3 -0.46 0.07 0.22 -0.04 3.65 3.44 2gjxC1 ILE 322 H -0.19 0.26 0.17 -0.55 8.25 7.94 2gjxC1 ILE 322 HA -0.08 0.09 0.42 -0.75 4.18 3.85 2gjxC1 ILE 322 HB -0.31 -0.11 0.12 -0.04 1.89 1.54 2gjxC1 ILE 322 HG12 -0.22 0.02 -0.06 -0.04 1.49 1.20 2gjxC1 ILE 322 HG13 -0.33 0.05 0.10 -0.04 1.21 0.99 2gjxC1 ILE 322 HG23 -0.08 0.03 -0.21 -0.04 0.93 0.62 2gjxC1 ILE 322 HD13 -0.34 -0.01 -0.02 -0.04 0.88 0.47 2gjxC1 ASN 323 H 0.01 0.62 0.31 -0.55 8.53 8.93 2gjxC1 ASN 323 HA 0.20 0.06 0.47 -0.75 4.76 4.74 2gjxC1 ASN 323 HB2 0.09 0.06 -0.19 -0.04 2.88 2.80 2gjxC1 ASN 323 HB3 0.01 0.11 0.11 -0.04 2.79 2.98 2gjxC1 ASN 323 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.93 2gjxC1 ASN 323 HD22 0.03 0.17 -0.02 -0.04 7.74 7.88 2gjxC1 PRO 324 HA 0.02 0.14 0.47 -0.51 4.44 4.56 2gjxC1 PRO 324 HB2 0.22 0.04 0.13 -0.04 2.28 2.62 2gjxC1 PRO 324 HB3 0.08 0.01 0.05 -0.04 2.02 2.11 2gjxC1 PRO 324 HG2 -0.59 -0.00 -0.04 -0.04 2.03 1.36 2gjxC1 PRO 324 HG3 -0.65 0.02 0.02 -0.04 2.03 1.38 2gjxC1 PRO 324 HD2 -0.32 0.00 0.11 -0.04 3.68 3.44 2gjxC1 PRO 324 HD3 0.12 0.30 0.30 -0.04 3.65 4.34 2gjxC1 THR 325 H -0.11 -0.02 -0.44 -0.55 8.28 7.16 2gjxC1 THR 325 HA -0.68 0.25 0.82 -0.75 4.39 4.03 2gjxC1 THR 325 HB -0.33 0.03 -0.02 -0.04 4.32 3.96 2gjxC1 THR 325 HG23 -0.50 -0.00 -0.08 -0.04 1.22 0.60 2gjxC1 LEU 326 H -0.02 0.06 -0.02 -0.55 8.37 7.84 2gjxC1 LEU 326 HA 0.05 0.10 0.49 -0.75 4.35 4.23 2gjxC1 LEU 326 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 2gjxC1 LEU 326 HB3 0.04 -0.20 0.08 -0.04 1.64 1.53 2gjxC1 LEU 326 HG 0.02 -0.04 0.04 -0.04 1.64 1.61 2gjxC1 LEU 326 HD13 0.02 0.05 0.05 -0.04 0.93 1.01 2gjxC1 LEU 326 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 2gjxC1 ASN 327 H 0.10 0.19 0.20 -0.55 8.53 8.47 2gjxC1 ASN 327 HA 0.26 0.18 0.61 -0.75 4.76 5.06 2gjxC1 ASN 327 HB2 0.12 0.03 0.10 -0.04 2.88 3.08 2gjxC1 ASN 327 HB3 0.12 0.10 0.10 -0.04 2.79 3.08 2gjxC1 ASN 327 HD21 0.06 0.01 0.02 -0.04 7.03 7.08 2gjxC1 ASN 327 HD22 0.07 0.05 0.03 -0.04 7.74 7.86 2gjxC1 THR 328 H 0.09 0.08 -0.19 -0.55 8.28 7.71 2gjxC1 THR 328 HA 0.11 0.14 0.47 -0.75 4.39 4.36 2gjxC1 THR 328 HB 0.05 0.04 0.03 -0.04 4.32 4.40 2gjxC1 THR 328 HG23 0.06 0.00 0.00 -0.04 1.22 1.25 2gjxC1 THR 329 H 0.07 0.22 -0.52 -0.55 8.28 7.51 2gjxC1 THR 329 HA 0.01 0.11 0.49 -0.75 4.39 4.24 2gjxC1 THR 329 HB -0.21 0.17 0.12 -0.04 4.32 4.35 2gjxC1 THR 329 HG23 -0.21 -0.00 -0.20 -0.04 1.22 0.77 2gjxC1 TYR 330 H 0.17 0.27 -0.08 -0.55 8.29 8.10 2gjxC1 TYR 330 HA 0.12 0.06 0.38 -0.75 4.56 4.37 2gjxC1 TYR 330 HB2 0.06 0.06 0.02 -0.04 3.06 3.16 2gjxC1 TYR 330 HB3 0.03 0.04 0.03 -0.04 2.98 3.04 2gjxC1 TYR 330 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.07 2gjxC1 TYR 330 HE2 -0.11 0.11 -0.11 -0.04 6.85 6.71 2gjxC1 SER 331 H 0.21 0.21 -0.50 -0.55 8.46 7.83 2gjxC1 SER 331 HA 0.16 0.10 0.50 -0.75 4.49 4.50 2gjxC1 SER 331 HB2 0.14 0.14 0.11 -0.04 3.95 4.30 2gjxC1 SER 331 HB3 0.16 -0.00 0.04 -0.04 3.93 4.09 2gjxC1 PHE 332 H 0.27 0.28 -0.46 -0.55 8.34 7.87 2gjxC1 PHE 332 HA 0.14 0.06 0.55 -0.75 4.62 4.61 2gjxC1 PHE 332 HB2 -0.06 0.01 0.11 -0.04 3.15 3.16 2gjxC1 PHE 332 HB3 -0.04 0.18 0.24 -0.04 3.06 3.40 2gjxC1 PHE 332 HD2 -0.44 0.04 -0.06 -0.04 7.28 6.78 2gjxC1 PHE 332 HE2 -0.83 -0.00 -0.08 -0.04 7.38 6.42 2gjxC1 PHE 332 HZ -0.57 -0.01 -0.05 -0.04 7.32 6.65 2gjxC1 LEU 333 H 0.23 0.56 -0.01 -0.55 8.37 8.61 2gjxC1 LEU 333 HA 0.03 0.01 0.38 -0.75 4.35 4.02 2gjxC1 LEU 333 HB2 0.21 0.05 0.07 -0.04 1.64 1.93 2gjxC1 LEU 333 HB3 0.40 0.00 -0.02 -0.04 1.64 1.99 2gjxC1 LEU 333 HG 0.28 0.16 0.01 -0.04 1.64 2.05 2gjxC1 LEU 333 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 2gjxC1 LEU 333 HD23 0.37 -0.01 -0.05 -0.04 0.89 1.16 2gjxC1 THR 334 H 0.17 0.40 -0.40 -0.55 8.28 7.89 2gjxC1 THR 334 HA 0.15 0.07 0.36 -0.75 4.39 4.21 2gjxC1 THR 334 HB 0.12 0.04 0.08 -0.04 4.32 4.52 2gjxC1 THR 334 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.16 2gjxC1 THR 335 H 0.13 0.33 -0.25 -0.55 8.28 7.94 2gjxC1 THR 335 HA 0.06 0.07 0.43 -0.75 4.39 4.19 2gjxC1 THR 335 HB 0.32 0.08 0.09 -0.04 4.32 4.78 2gjxC1 THR 335 HG23 -0.07 -0.02 -0.02 -0.04 1.22 1.06 2gjxC1 PHE 336 H 0.08 0.44 -0.29 -0.55 8.34 8.02 2gjxC1 PHE 336 HA -0.05 -0.04 0.44 -0.75 4.62 4.22 2gjxC1 PHE 336 HB2 -0.83 0.04 0.05 -0.04 3.15 2.37 2gjxC1 PHE 336 HB3 -0.44 0.07 0.16 -0.04 3.06 2.81 2gjxC1 PHE 336 HD2 -0.72 0.01 -0.09 -0.04 7.28 6.44 2gjxC1 PHE 336 HE2 -0.58 -0.00 -0.08 -0.04 7.38 6.68 2gjxC1 PHE 336 HZ -0.72 -0.02 -0.08 -0.04 7.32 6.46 2gjxC1 PHE 337 H 0.22 0.83 0.03 -0.55 8.34 8.87 2gjxC1 PHE 337 HA -0.23 -0.03 0.45 -0.75 4.62 4.06 2gjxC1 PHE 337 HB2 0.04 0.15 0.04 -0.04 3.15 3.33 2gjxC1 PHE 337 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 2gjxC1 PHE 337 HD2 0.06 0.08 -0.01 -0.04 7.28 7.38 2gjxC1 PHE 337 HE2 0.19 -0.04 -0.07 -0.04 7.38 7.42 2gjxC1 PHE 337 HZ 0.29 0.11 -0.03 -0.04 7.32 7.64 2gjxC1 LYS 338 H 0.04 0.29 -0.54 -0.55 8.42 7.65 2gjxC1 LYS 338 HA 0.01 0.12 0.50 -0.75 4.32 4.20 2gjxC1 LYS 338 HB2 0.03 0.34 0.18 -0.04 1.87 2.37 2gjxC1 LYS 338 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 2gjxC1 LYS 338 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 2gjxC1 LYS 338 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 2gjxC1 LYS 338 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.49 2gjxC1 LYS 338 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2gjxC1 LYS 338 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2gjxC1 LYS 338 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2gjxC1 GLU 339 H -0.14 0.36 -0.20 -0.55 8.60 8.07 2gjxC1 GLU 339 HA -0.10 0.06 0.50 -0.75 4.29 3.99 2gjxC1 GLU 339 HB2 -0.14 -0.00 0.17 -0.04 2.09 2.08 2gjxC1 GLU 339 HB3 -0.32 0.25 0.26 -0.04 1.99 2.14 2gjxC1 GLU 339 HG2 -0.13 0.04 -0.22 -0.04 2.34 2.00 2gjxC1 GLU 339 HG3 -0.09 0.00 0.08 -0.04 2.34 2.29 2gjxC1 ILE 340 H -0.36 0.39 -0.08 -0.55 8.25 7.65 2gjxC1 ILE 340 HA -0.13 -0.06 0.36 -0.75 4.18 3.60 2gjxC1 ILE 340 HB -0.12 0.16 0.07 -0.04 1.89 1.96 2gjxC1 ILE 340 HG12 -1.12 0.33 0.04 -0.04 1.49 0.70 2gjxC1 ILE 340 HG13 -1.30 -0.04 -0.08 -0.04 1.21 -0.24 2gjxC1 ILE 340 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2gjxC1 ILE 340 HD13 -1.37 -0.05 -0.06 -0.04 0.88 -0.63 2gjxC1 SER 341 H -0.03 0.35 -0.44 -0.55 8.46 7.79 2gjxC1 SER 341 HA 0.03 0.16 0.47 -0.75 4.49 4.40 2gjxC1 SER 341 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2gjxC1 SER 341 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 2gjxC1 GLU 342 H -0.04 0.20 -0.36 -0.55 8.60 7.85 2gjxC1 GLU 342 HA -0.04 0.10 0.57 -0.75 4.29 4.17 2gjxC1 GLU 342 HB2 -0.06 0.04 0.19 -0.04 2.09 2.23 2gjxC1 GLU 342 HB3 -0.05 -0.10 0.03 -0.04 1.99 1.83 2gjxC1 GLU 342 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2gjxC1 GLU 342 HG3 -0.04 0.26 0.07 -0.04 2.34 2.59 2gjxC1 VAL 343 H -0.06 0.41 -0.04 -0.55 8.24 7.99 2gjxC1 VAL 343 HA -0.14 -0.01 0.44 -0.75 4.13 3.67 2gjxC1 VAL 343 HB -0.14 0.03 0.14 -0.04 2.12 2.12 2gjxC1 VAL 343 HG13 -0.49 -0.03 -0.11 -0.04 0.97 0.30 2gjxC1 VAL 343 HG23 -0.05 0.03 0.02 -0.04 0.95 0.91 2gjxC1 PHE 344 H 0.11 0.58 0.03 -0.55 8.34 8.50 2gjxC1 PHE 344 HA -0.06 0.06 0.78 -0.75 4.62 4.65 2gjxC1 PHE 344 HB2 -0.03 0.16 0.20 -0.04 3.15 3.44 2gjxC1 PHE 344 HB3 -0.02 0.00 0.10 -0.04 3.06 3.10 2gjxC1 PHE 344 HD2 -0.02 0.12 0.09 -0.04 7.28 7.44 2gjxC1 PHE 344 HE2 -0.06 -0.06 -0.03 -0.04 7.38 7.19 2gjxC1 PHE 344 HZ -0.52 -0.09 -0.03 -0.04 7.32 6.65 2gjxC1 PRO 345 HA -0.19 0.18 0.37 -0.51 4.44 4.30 2gjxC1 PRO 345 HB2 -0.98 -0.05 -0.02 -0.04 2.28 1.19 2gjxC1 PRO 345 HB3 -0.91 -0.00 0.09 -0.04 2.02 1.15 2gjxC1 PRO 345 HG2 -0.86 -0.04 0.10 -0.04 2.03 1.19 2gjxC1 PRO 345 HG3 -0.46 0.11 0.09 -0.04 2.03 1.72 2gjxC1 PRO 345 HD2 -0.07 -0.03 0.27 -0.04 3.68 3.81 2gjxC1 PRO 345 HD3 -0.15 0.30 0.45 -0.04 3.65 4.22 2gjxC1 ASP 346 H -0.00 0.03 -0.11 -0.55 8.40 7.77 2gjxC1 ASP 346 HA 0.00 0.01 0.35 -0.75 4.63 4.24 2gjxC1 ASP 346 HB2 0.07 -0.07 0.12 -0.04 2.71 2.79 2gjxC1 ASP 346 HB3 0.06 0.19 0.05 -0.04 2.70 2.96 2gjxC1 GLN 347 H 0.02 0.02 0.19 -0.55 8.47 8.15 2gjxC1 GLN 347 HA -0.14 0.25 0.46 -0.75 4.36 4.18 2gjxC1 GLN 347 HB2 -0.19 -0.12 0.12 -0.04 2.15 1.92 2gjxC1 GLN 347 HB3 -0.43 -0.01 0.12 -0.04 2.02 1.66 2gjxC1 GLN 347 HG2 -0.08 0.13 0.09 -0.04 2.40 2.50 2gjxC1 GLN 347 HG3 -0.02 -0.00 0.13 -0.04 2.39 2.45 2gjxC1 GLN 347 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 2gjxC1 GLN 347 HE22 -0.13 0.01 0.04 -0.04 7.69 7.57 2gjxC1 PHE 348 H 0.14 -0.01 -0.27 -0.55 8.34 7.64 2gjxC1 PHE 348 HA -0.04 0.29 0.80 -0.75 4.62 4.92 2gjxC1 PHE 348 HB2 -0.03 -0.05 -0.11 -0.04 3.15 2.92 2gjxC1 PHE 348 HB3 -0.06 -0.05 -0.27 -0.04 3.06 2.63 2gjxC1 PHE 348 HD2 -0.03 -0.06 -0.23 -0.04 7.28 6.91 2gjxC1 PHE 348 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.34 2gjxC1 PHE 348 HZ -0.01 0.06 -0.03 -0.04 7.32 7.30 2gjxC1 ILE 349 H 0.10 0.38 0.03 -0.55 8.25 8.21 2gjxC1 ILE 349 HA 0.02 0.20 0.83 -0.75 4.18 4.47 2gjxC1 ILE 349 HB 0.02 0.05 0.08 -0.04 1.89 1.99 2gjxC1 ILE 349 HG12 0.03 0.05 -0.11 -0.04 1.49 1.42 2gjxC1 ILE 349 HG13 0.02 0.05 -0.53 -0.04 1.21 0.70 2gjxC1 ILE 349 HG23 0.22 -0.03 -0.23 -0.04 0.93 0.85 2gjxC1 ILE 349 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 2gjxC1 HIS 350 H 0.04 0.62 0.16 -0.55 8.41 8.68 2gjxC1 HIS 350 HA -0.11 0.19 0.69 -0.75 4.63 4.65 2gjxC1 HIS 350 HB2 -0.30 0.04 -0.10 -0.04 3.26 2.86 2gjxC1 HIS 350 HB3 -0.15 -0.10 0.06 -0.04 3.20 2.97 2gjxC1 HIS 350 HD2 -0.42 0.05 -0.24 -0.04 6.97 6.31 2gjxC1 HIS 350 HE1 -2.19 -0.09 -0.22 -0.04 7.75 5.21 2gjxC1 LEU 351 H -0.14 0.63 0.38 -0.55 8.37 8.69 2gjxC1 LEU 351 HA 0.22 0.16 0.46 -0.75 4.35 4.43 2gjxC1 LEU 351 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 2gjxC1 LEU 351 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 2gjxC1 LEU 351 HG -0.08 0.15 0.03 -0.04 1.64 1.69 2gjxC1 LEU 351 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.63 2gjxC1 LEU 351 HD23 -0.26 0.00 -0.17 -0.04 0.89 0.43 2gjxC1 GLY 352 H 0.17 0.14 -0.02 -0.55 8.43 8.17 2gjxC1 GLY 352 HA2 0.54 -0.01 0.25 -0.51 4.01 4.28 2gjxC1 GLY 352 HA3 0.43 -0.00 0.62 -0.51 4.01 4.55 2gjxC1 GLY 353 H 0.32 0.09 0.24 -0.55 8.43 8.53 2gjxC1 GLY 353 HA2 0.23 0.09 0.28 -0.51 4.01 4.11 2gjxC1 GLY 353 HA3 0.27 0.10 0.45 -0.51 4.01 4.32 2gjxC1 ASP 354 H 0.29 0.12 -0.09 -0.55 8.40 8.17 2gjxC1 ASP 354 HA 0.22 0.15 0.90 -0.75 4.63 5.15 2gjxC1 ASP 354 HB2 -0.28 -0.01 0.01 -0.04 2.71 2.39 2gjxC1 ASP 354 HB3 -0.10 -0.01 -0.12 -0.04 2.70 2.42 2gjxC1 GLU 355 H 0.13 0.12 0.09 -0.55 8.60 8.39 2gjxC1 GLU 355 HA -0.03 0.05 0.30 -0.75 4.29 3.86 2gjxC1 GLU 355 HB2 -0.04 0.08 -0.12 -0.04 2.09 1.96 2gjxC1 GLU 355 HB3 -0.13 0.03 0.12 -0.04 1.99 1.97 2gjxC1 GLU 355 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 2gjxC1 GLU 355 HG3 -0.01 -0.10 -0.08 -0.04 2.34 2.11 2gjxC1 VAL 356 H -0.14 0.12 -0.15 -0.55 8.24 7.52 2gjxC1 VAL 356 HA -0.35 0.11 0.68 -0.75 4.13 3.83 2gjxC1 VAL 356 HB -0.26 0.01 0.02 -0.04 2.12 1.85 2gjxC1 VAL 356 HG13 -0.38 0.01 -0.24 -0.04 0.97 0.32 2gjxC1 VAL 356 HG23 0.02 -0.01 -0.31 -0.04 0.95 0.61 2gjxC1 GLU 357 H -0.46 0.21 0.13 -0.55 8.60 7.94 2gjxC1 GLU 357 HA -0.47 0.09 0.64 -0.75 4.29 3.80 2gjxC1 GLU 357 HB2 -0.34 0.04 0.20 -0.04 2.09 1.95 2gjxC1 GLU 357 HB3 -0.26 -0.07 0.05 -0.04 1.99 1.67 2gjxC1 GLU 357 HG2 -0.20 0.02 -0.01 -0.04 2.34 2.11 2gjxC1 GLU 357 HG3 -0.26 0.02 -0.10 -0.04 2.34 1.95 2gjxC1 PHE 358 H -0.52 0.26 0.19 -0.55 8.34 7.71 2gjxC1 PHE 358 HA -0.38 0.13 0.44 -0.75 4.62 4.06 2gjxC1 PHE 358 HB2 -0.09 0.04 0.01 -0.04 3.15 3.07 2gjxC1 PHE 358 HB3 -0.12 0.01 0.07 -0.04 3.06 2.97 2gjxC1 PHE 358 HD2 0.27 -0.00 -0.04 -0.04 7.28 7.47 2gjxC1 PHE 358 HE2 0.26 0.00 -0.04 -0.04 7.38 7.56 2gjxC1 PHE 358 HZ 0.16 0.01 -0.04 -0.04 7.32 7.41 2gjxC1 LYS 359 H -0.14 0.05 -0.27 -0.55 8.42 7.50 2gjxC1 LYS 359 HA -0.06 0.08 0.29 -0.75 4.32 3.87 2gjxC1 LYS 359 HB2 -0.14 -0.01 -0.01 -0.04 1.87 1.68 2gjxC1 LYS 359 HB3 -0.08 0.10 -0.03 -0.04 1.79 1.74 2gjxC1 LYS 359 HG2 -0.10 -0.13 0.05 -0.04 1.46 1.24 2gjxC1 LYS 359 HG3 -0.09 0.07 0.01 -0.04 1.46 1.41 2gjxC1 LYS 359 HD2 -0.03 0.07 0.01 -0.04 1.69 1.69 2gjxC1 LYS 359 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2gjxC1 LYS 359 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2gjxC1 LYS 359 HE3 -0.04 0.03 0.00 -0.04 2.99 2.95 2gjxC1 CYS 360 H -0.22 0.15 -0.37 -0.55 8.50 7.52 2gjxC1 CYS 360 HA -0.05 0.14 0.37 -0.75 4.58 4.28 2gjxC1 CYS 360 HB2 -0.15 0.00 -0.03 -0.04 2.97 2.75 2gjxC1 CYS 360 HB3 -0.23 0.01 -0.04 -0.04 2.97 2.67 2gjxC1 TRP 361 H -0.08 0.24 -0.18 -0.55 7.97 7.40 2gjxC1 TRP 361 HA -0.01 0.07 0.49 -0.75 4.62 4.42 2gjxC1 TRP 361 HB2 -0.23 0.06 0.12 -0.04 3.23 3.14 2gjxC1 TRP 361 HB3 0.06 -0.01 -0.03 -0.04 3.23 3.21 2gjxC1 TRP 361 HD1 0.02 0.01 -0.11 -0.04 7.22 7.10 2gjxC1 TRP 361 HE1 -0.04 0.12 -0.25 -0.04 10.20 9.99 2gjxC1 TRP 361 HE3 0.43 -0.03 -0.03 -0.04 7.59 7.92 2gjxC1 TRP 361 HZ2 -0.15 0.20 -0.06 -0.04 7.44 7.38 2gjxC1 TRP 361 HZ3 0.53 -0.00 -0.10 -0.04 7.13 7.52 2gjxC1 TRP 361 HH2 0.08 -0.02 -0.09 -0.04 7.19 7.12 2gjxC1 GLU 362 H -0.14 0.37 -0.25 -0.55 8.60 8.03 2gjxC1 GLU 362 HA 0.02 0.06 0.38 -0.75 4.29 4.00 2gjxC1 GLU 362 HB2 -0.07 0.14 0.03 -0.04 2.09 2.14 2gjxC1 GLU 362 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2gjxC1 GLU 362 HG2 -0.93 -0.03 -0.06 -0.04 2.34 1.28 2gjxC1 GLU 362 HG3 -0.45 0.18 -0.10 -0.04 2.34 1.93 2gjxC1 SER 363 H 0.03 0.21 -0.32 -0.55 8.46 7.83 2gjxC1 SER 363 HA 0.04 0.13 0.61 -0.75 4.49 4.52 2gjxC1 SER 363 HB2 0.06 0.10 0.20 -0.04 3.95 4.27 2gjxC1 SER 363 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 2gjxC1 ASN 364 H 0.10 0.28 -0.61 -0.55 8.53 7.76 2gjxC1 ASN 364 HA 0.01 0.26 1.00 -0.75 4.76 5.27 2gjxC1 ASN 364 HB2 0.17 0.19 0.02 -0.04 2.88 3.22 2gjxC1 ASN 364 HB3 0.15 -0.03 0.16 -0.04 2.79 3.03 2gjxC1 ASN 364 HD21 0.18 -0.03 0.04 -0.04 7.03 7.19 2gjxC1 ASN 364 HD22 0.19 0.09 -0.03 -0.04 7.74 7.95 2gjxC1 PRO 365 HA -0.04 0.10 0.38 -0.51 4.44 4.37 2gjxC1 PRO 365 HB2 -0.15 -0.03 0.11 -0.04 2.28 2.17 2gjxC1 PRO 365 HB3 -0.11 0.05 0.08 -0.04 2.02 2.00 2gjxC1 PRO 365 HG2 -0.50 0.05 0.12 -0.04 2.03 1.66 2gjxC1 PRO 365 HG3 -0.23 0.10 0.08 -0.04 2.03 1.94 2gjxC1 PRO 365 HD2 -0.47 0.06 0.28 -0.04 3.68 3.51 2gjxC1 PRO 365 HD3 -0.29 0.51 0.34 -0.04 3.65 4.17 2gjxC1 LYS 366 H -0.05 0.20 -0.04 -0.55 8.42 7.98 2gjxC1 LYS 366 HA 0.01 0.08 0.36 -0.75 4.32 4.01 2gjxC1 LYS 366 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 2gjxC1 LYS 366 HB3 0.03 0.02 0.01 -0.04 1.79 1.80 2gjxC1 LYS 366 HG2 0.04 0.04 0.03 -0.04 1.46 1.52 2gjxC1 LYS 366 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2gjxC1 LYS 366 HD2 -0.07 -0.12 0.10 -0.04 1.69 1.56 2gjxC1 LYS 366 HD3 0.03 0.05 0.07 -0.04 1.68 1.79 2gjxC1 LYS 366 HE2 0.00 0.04 0.04 -0.04 2.99 3.03 2gjxC1 LYS 366 HE3 0.06 0.02 0.03 -0.04 2.99 3.06 2gjxC1 ILE 367 H 0.04 0.19 -0.45 -0.55 8.25 7.48 2gjxC1 ILE 367 HA 0.02 0.05 0.57 -0.75 4.18 4.05 2gjxC1 ILE 367 HB 0.13 0.32 0.15 -0.04 1.89 2.44 2gjxC1 ILE 367 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.30 2gjxC1 ILE 367 HG13 0.07 -0.08 -0.02 -0.04 1.21 1.14 2gjxC1 ILE 367 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2gjxC1 ILE 367 HD13 0.13 0.02 0.02 -0.04 0.88 1.00 2gjxC1 GLN 368 H 0.07 0.50 0.03 -0.55 8.47 8.52 2gjxC1 GLN 368 HA 0.08 0.03 0.42 -0.75 4.36 4.13 2gjxC1 GLN 368 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 2gjxC1 GLN 368 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 2gjxC1 GLN 368 HG2 0.14 -0.02 0.04 -0.04 2.40 2.52 2gjxC1 GLN 368 HG3 0.10 0.25 -0.02 -0.04 2.39 2.68 2gjxC1 GLN 368 HE21 0.02 -0.07 -0.10 -0.04 6.97 6.78 2gjxC1 GLN 368 HE22 0.06 0.35 -0.12 -0.04 7.69 7.94 2gjxC1 ASP 369 H 0.02 0.38 -0.40 -0.55 8.40 7.85 2gjxC1 ASP 369 HA -0.03 0.03 0.48 -0.75 4.63 4.36 2gjxC1 ASP 369 HB2 0.02 0.20 0.10 -0.04 2.71 2.99 2gjxC1 ASP 369 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 2gjxC1 PHE 370 H 0.10 0.30 -0.17 -0.55 8.34 8.01 2gjxC1 PHE 370 HA -0.19 0.03 0.41 -0.75 4.62 4.12 2gjxC1 PHE 370 HB2 -0.12 0.03 0.16 -0.04 3.15 3.18 2gjxC1 PHE 370 HB3 -0.20 0.09 0.11 -0.04 3.06 3.02 2gjxC1 PHE 370 HD2 -0.32 -0.02 -0.11 -0.04 7.28 6.79 2gjxC1 PHE 370 HE2 -0.68 0.00 -0.02 -0.04 7.38 6.64 2gjxC1 PHE 370 HZ -0.42 0.02 -0.00 -0.04 7.32 6.87 2gjxC1 MET 371 H -0.03 0.50 -0.23 -0.55 8.47 8.16 2gjxC1 MET 371 HA -0.27 0.01 0.34 -0.75 4.52 3.84 2gjxC1 MET 371 HB2 -0.09 0.18 0.13 -0.04 2.15 2.32 2gjxC1 MET 371 HB3 -0.17 0.09 -0.00 -0.04 2.03 1.91 2gjxC1 MET 371 HG2 -0.03 0.19 -0.04 -0.04 2.63 2.71 2gjxC1 MET 371 HG3 -0.23 -0.01 -0.08 -0.04 2.56 2.20 2gjxC1 MET 371 HE3 -0.78 0.02 -0.42 -0.04 2.10 0.89 2gjxC1 ARG 372 H -0.13 0.39 -0.27 -0.55 8.46 7.91 2gjxC1 ARG 372 HA -0.10 -0.04 0.70 -0.75 4.34 4.14 2gjxC1 ARG 372 HB2 -0.07 -0.01 0.12 -0.04 1.90 1.90 2gjxC1 ARG 372 HB3 -0.09 0.14 0.20 -0.04 1.80 2.02 2gjxC1 ARG 372 HG2 -0.08 0.04 -0.16 -0.04 1.67 1.43 2gjxC1 ARG 372 HG3 -0.08 -0.06 -0.00 -0.04 1.67 1.49 2gjxC1 ARG 372 HD2 -0.05 0.02 0.01 -0.04 3.22 3.16 2gjxC1 ARG 372 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2gjxC1 GLN 373 H -0.23 0.53 0.02 -0.55 8.47 8.24 2gjxC1 GLN 373 HA -0.18 0.02 0.36 -0.75 4.36 3.80 2gjxC1 GLN 373 HB2 -0.42 0.06 0.11 -0.04 2.15 1.85 2gjxC1 GLN 373 HB3 -0.27 -0.03 0.14 -0.04 2.02 1.82 2gjxC1 GLN 373 HG2 -0.12 -0.05 0.06 -0.04 2.40 2.24 2gjxC1 GLN 373 HG3 -0.14 0.12 0.13 -0.04 2.39 2.46 2gjxC1 GLN 373 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.82 2gjxC1 GLN 373 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.57 2gjxC1 LYS 374 H -0.41 0.04 -0.95 -0.55 8.42 6.56 2gjxC1 LYS 374 HA -0.31 0.19 0.87 -0.75 4.32 4.32 2gjxC1 LYS 374 HB2 -1.31 0.05 -0.03 -0.04 1.87 0.54 2gjxC1 LYS 374 HB3 -0.82 -0.03 0.07 -0.04 1.79 0.97 2gjxC1 LYS 374 HG2 -1.25 -0.01 -0.27 -0.04 1.46 -0.11 2gjxC1 LYS 374 HG3 -1.37 -0.05 -0.06 -0.04 1.46 -0.05 2gjxC1 LYS 374 HD2 -0.36 -0.04 0.03 -0.04 1.69 1.28 2gjxC1 LYS 374 HD3 -0.39 0.21 0.08 -0.04 1.68 1.55 2gjxC1 LYS 374 HE2 -0.56 -0.02 -0.07 -0.04 2.99 2.30 2gjxC1 LYS 374 HE3 -0.43 -0.03 -0.02 -0.04 2.99 2.46 2gjxC1 GLY 375 H -0.14 0.42 -0.02 -0.55 8.43 8.14 2gjxC1 GLY 375 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.85 2gjxC1 GLY 375 HA3 0.02 0.05 0.46 -0.51 4.01 4.03 2gjxC1 PHE 376 H 0.06 0.67 0.18 -0.55 8.34 8.71 2gjxC1 PHE 376 HA -0.12 0.16 0.74 -0.75 4.62 4.64 2gjxC1 PHE 376 HB2 -0.20 0.12 0.14 -0.04 3.15 3.17 2gjxC1 PHE 376 HB3 -0.23 -0.07 -0.04 -0.04 3.06 2.69 2gjxC1 PHE 376 HD2 -0.15 -0.04 -0.53 -0.04 7.28 6.53 2gjxC1 PHE 376 HE2 -0.06 0.04 -0.15 -0.04 7.38 7.17 2gjxC1 PHE 376 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 2gjxC1 GLY 377 H -0.02 0.15 0.01 -0.55 8.43 8.03 2gjxC1 GLY 377 HA2 -0.05 0.04 0.25 -0.51 4.01 3.75 2gjxC1 GLY 377 HA3 -0.05 0.03 0.42 -0.51 4.01 3.90 2gjxC1 THR 378 H -0.07 0.16 0.15 -0.55 8.28 7.98 2gjxC1 THR 378 HA -0.18 0.23 0.81 -0.75 4.39 4.49 2gjxC1 THR 378 HB 0.08 -0.01 0.19 -0.04 4.32 4.54 2gjxC1 THR 378 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2gjxC1 ASP 379 H -0.17 0.47 -0.15 -0.55 8.40 7.99 2gjxC1 ASP 379 HA -0.07 0.10 0.86 -0.75 4.63 4.77 2gjxC1 ASP 379 HB2 -0.09 0.02 0.11 -0.04 2.71 2.71 2gjxC1 ASP 379 HB3 -0.15 0.22 0.27 -0.04 2.70 3.00 2gjxC1 PHE 380 H 0.02 0.29 0.08 -0.55 8.34 8.18 2gjxC1 PHE 380 HA -0.06 0.15 0.53 -0.75 4.62 4.48 2gjxC1 PHE 380 HB2 -0.52 0.02 0.06 -0.04 3.15 2.67 2gjxC1 PHE 380 HB3 -0.13 -0.03 0.10 -0.04 3.06 2.95 2gjxC1 PHE 380 HD2 0.07 0.01 -0.06 -0.04 7.28 7.26 2gjxC1 PHE 380 HE2 0.07 0.06 -0.13 -0.04 7.38 7.34 2gjxC1 PHE 380 HZ 0.08 0.09 -0.11 -0.04 7.32 7.34 2gjxC1 LYS 381 H -0.17 0.14 -0.28 -0.55 8.42 7.57 2gjxC1 LYS 381 HA 0.03 0.08 0.62 -0.75 4.32 4.29 2gjxC1 LYS 381 HB2 -0.05 0.04 0.03 -0.04 1.87 1.84 2gjxC1 LYS 381 HB3 0.04 0.19 0.12 -0.04 1.79 2.09 2gjxC1 LYS 381 HG2 0.14 -0.01 0.03 -0.04 1.46 1.57 2gjxC1 LYS 381 HG3 -0.09 -0.10 0.03 -0.04 1.46 1.25 2gjxC1 LYS 381 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2gjxC1 LYS 381 HD3 0.07 0.08 0.04 -0.04 1.68 1.83 2gjxC1 LYS 381 HE2 0.20 -0.04 0.00 -0.04 2.99 3.11 2gjxC1 LYS 381 HE3 0.11 -0.04 0.01 -0.04 2.99 3.03 2gjxC1 LYS 382 H -0.14 0.26 -0.28 -0.55 8.42 7.70 2gjxC1 LYS 382 HA -0.16 0.22 0.64 -0.75 4.32 4.26 2gjxC1 LYS 382 HB2 -0.56 0.15 0.13 -0.04 1.87 1.55 2gjxC1 LYS 382 HB3 -1.26 0.04 0.04 -0.04 1.79 0.57 2gjxC1 LYS 382 HG2 -0.30 0.06 0.02 -0.04 1.46 1.20 2gjxC1 LYS 382 HG3 -0.24 -0.13 0.02 -0.04 1.46 1.06 2gjxC1 LYS 382 HD2 -0.36 0.10 0.17 -0.04 1.69 1.55 2gjxC1 LYS 382 HD3 -0.62 0.06 0.07 -0.04 1.68 1.14 2gjxC1 LYS 382 HE2 -0.18 0.01 0.03 -0.04 2.99 2.81 2gjxC1 LYS 382 HE3 -0.16 -0.09 0.05 -0.04 2.99 2.75 2gjxC1 LEU 383 H 0.05 0.09 -0.22 -0.55 8.37 7.75 2gjxC1 LEU 383 HA 0.41 0.14 0.47 -0.75 4.35 4.61 2gjxC1 LEU 383 HB2 0.08 0.03 0.04 -0.04 1.64 1.75 2gjxC1 LEU 383 HB3 0.06 0.09 0.07 -0.04 1.64 1.82 2gjxC1 LEU 383 HG -0.74 -0.01 -0.14 -0.04 1.64 0.70 2gjxC1 LEU 383 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 2gjxC1 LEU 383 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.24 2gjxC1 GLU 384 H 0.26 0.30 -0.27 -0.55 8.60 8.35 2gjxC1 GLU 384 HA 0.46 0.05 0.49 -0.75 4.29 4.53 2gjxC1 GLU 384 HB2 0.81 -0.00 0.07 -0.04 2.09 2.92 2gjxC1 GLU 384 HB3 0.38 0.12 0.08 -0.04 1.99 2.53 2gjxC1 GLU 384 HG2 0.33 0.05 -0.21 -0.04 2.34 2.47 2gjxC1 GLU 384 HG3 0.43 -0.06 0.01 -0.04 2.34 2.68 2gjxC1 SER 385 H 0.18 0.27 -0.44 -0.55 8.46 7.92 2gjxC1 SER 385 HA 0.15 0.01 0.42 -0.75 4.49 4.31 2gjxC1 SER 385 HB2 0.05 0.06 0.16 -0.04 3.95 4.18 2gjxC1 SER 385 HB3 0.06 -0.08 0.04 -0.04 3.93 3.91 2gjxC1 PHE 386 H 0.35 0.50 -0.26 -0.55 8.34 8.38 2gjxC1 PHE 386 HA 0.15 0.04 0.39 -0.75 4.62 4.45 2gjxC1 PHE 386 HB2 0.47 0.07 0.11 -0.04 3.15 3.77 2gjxC1 PHE 386 HB3 0.31 0.02 0.18 -0.04 3.06 3.53 2gjxC1 PHE 386 HD2 0.19 0.01 -0.03 -0.04 7.28 7.41 2gjxC1 PHE 386 HE2 0.05 0.08 0.00 -0.04 7.38 7.47 2gjxC1 PHE 386 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.36 2gjxC1 TYR 387 H 0.42 0.47 -0.20 -0.55 8.29 8.42 2gjxC1 TYR 387 HA 0.12 0.06 0.43 -0.75 4.56 4.42 2gjxC1 TYR 387 HB2 0.18 0.03 0.12 -0.04 3.06 3.36 2gjxC1 TYR 387 HB3 0.21 0.05 0.17 -0.04 2.98 3.37 2gjxC1 TYR 387 HD2 0.09 0.03 -0.08 -0.04 7.15 7.15 2gjxC1 TYR 387 HE2 -0.08 -0.00 -0.24 -0.04 6.85 6.49 2gjxC1 ILE 388 H 0.26 0.55 -0.12 -0.55 8.25 8.40 2gjxC1 ILE 388 HA -0.11 -0.01 0.31 -0.75 4.18 3.62 2gjxC1 ILE 388 HB 0.25 0.02 0.10 -0.04 1.89 2.22 2gjxC1 ILE 388 HG12 0.11 -0.04 -0.05 -0.04 1.49 1.47 2gjxC1 ILE 388 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.16 2gjxC1 ILE 388 HG23 0.11 0.03 -0.06 -0.04 0.93 0.96 2gjxC1 ILE 388 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.86 2gjxC1 GLN 389 H -0.02 0.42 -0.47 -0.55 8.47 7.86 2gjxC1 GLN 389 HA -0.05 0.08 0.51 -0.75 4.36 4.15 2gjxC1 GLN 389 HB2 -0.07 0.13 0.16 -0.04 2.15 2.32 2gjxC1 GLN 389 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.90 2gjxC1 GLN 389 HG2 0.01 0.20 0.10 -0.04 2.40 2.67 2gjxC1 GLN 389 HG3 0.03 0.08 0.09 -0.04 2.39 2.55 2gjxC1 GLN 389 HE21 0.12 -0.04 -0.03 -0.04 6.97 6.98 2gjxC1 GLN 389 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 2gjxC1 LYS 390 H -0.25 0.45 -0.10 -0.55 8.42 7.96 2gjxC1 LYS 390 HA -0.20 0.07 0.51 -0.75 4.32 3.95 2gjxC1 LYS 390 HB2 -0.32 0.11 0.15 -0.04 1.87 1.76 2gjxC1 LYS 390 HB3 -0.40 -0.08 0.05 -0.04 1.79 1.32 2gjxC1 LYS 390 HG2 -0.43 -0.04 0.03 -0.04 1.46 0.98 2gjxC1 LYS 390 HG3 -0.80 0.27 0.12 -0.04 1.46 1.01 2gjxC1 LYS 390 HD2 -0.96 0.00 -0.01 -0.04 1.69 0.68 2gjxC1 LYS 390 HD3 -1.41 -0.01 0.00 -0.04 1.68 0.22 2gjxC1 LYS 390 HE2 -0.33 0.00 0.00 -0.04 2.99 2.62 2gjxC1 LYS 390 HE3 -0.48 -0.02 -0.01 -0.04 2.99 2.44 2gjxC1 VAL 391 H -0.22 0.39 -0.22 -0.55 8.24 7.64 2gjxC1 VAL 391 HA -0.13 0.04 0.47 -0.75 4.13 3.75 2gjxC1 VAL 391 HB -0.26 0.07 0.07 -0.04 2.12 1.96 2gjxC1 VAL 391 HG13 -0.28 -0.00 -0.16 -0.04 0.97 0.49 2gjxC1 VAL 391 HG23 -0.55 0.04 -0.06 -0.04 0.95 0.34 2gjxC1 LEU 392 H -0.12 0.61 -0.11 -0.55 8.37 8.19 2gjxC1 LEU 392 HA -0.12 0.01 0.35 -0.75 4.35 3.84 2gjxC1 LEU 392 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 2gjxC1 LEU 392 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.50 2gjxC1 LEU 392 HG -0.06 0.06 0.06 -0.04 1.64 1.65 2gjxC1 LEU 392 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.73 2gjxC1 LEU 392 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 2gjxC1 ASP 393 H -0.09 0.28 -0.57 -0.55 8.40 7.48 2gjxC1 ASP 393 HA -0.05 0.08 0.52 -0.75 4.63 4.43 2gjxC1 ASP 393 HB2 -0.06 0.12 0.08 -0.04 2.71 2.81 2gjxC1 ASP 393 HB3 -0.07 0.09 0.05 -0.04 2.70 2.73 2gjxC1 ILE 394 H -0.08 0.36 -0.14 -0.55 8.25 7.85 2gjxC1 ILE 394 HA -0.02 0.00 0.39 -0.75 4.18 3.79 2gjxC1 ILE 394 HB -0.10 0.15 0.15 -0.04 1.89 2.05 2gjxC1 ILE 394 HG12 0.02 -0.06 0.04 -0.04 1.49 1.46 2gjxC1 ILE 394 HG13 -0.03 0.37 0.17 -0.04 1.21 1.68 2gjxC1 ILE 394 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 2gjxC1 ILE 394 HD13 0.11 -0.05 -0.06 -0.04 0.88 0.84 2gjxC1 ILE 395 H -0.13 0.39 -0.35 -0.55 8.25 7.60 2gjxC1 ILE 395 HA -0.08 0.06 0.40 -0.75 4.18 3.81 2gjxC1 ILE 395 HB -0.11 0.11 0.00 -0.04 1.89 1.85 2gjxC1 ILE 395 HG12 -0.30 0.23 -0.01 -0.04 1.49 1.37 2gjxC1 ILE 395 HG13 -0.27 -0.06 -0.08 -0.04 1.21 0.76 2gjxC1 ILE 395 HG23 -0.08 0.06 -0.18 -0.04 0.93 0.69 2gjxC1 ILE 395 HD13 -0.56 -0.02 -0.12 -0.04 0.88 0.13 2gjxC1 ALA 396 H -0.06 0.29 -0.21 -0.55 8.40 7.87 2gjxC1 ALA 396 HA -0.05 0.10 0.46 -0.75 4.34 4.10 2gjxC1 ALA 396 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.47 2gjxC1 THR 397 H -0.03 0.44 -0.39 -0.55 8.28 7.75 2gjxC1 THR 397 HA -0.02 0.02 0.53 -0.75 4.39 4.16 2gjxC1 THR 397 HB -0.01 0.14 0.07 -0.04 4.32 4.48 2gjxC1 THR 397 HG23 -0.00 -0.04 0.00 -0.04 1.22 1.14 2gjxC1 ILE 398 H -0.03 0.33 -0.38 -0.55 8.25 7.62 2gjxC1 ILE 398 HA -0.01 0.07 0.62 -0.75 4.18 4.10 2gjxC1 ILE 398 HB -0.02 0.11 0.06 -0.04 1.89 2.00 2gjxC1 ILE 398 HG12 0.01 -0.09 -0.06 -0.04 1.49 1.30 2gjxC1 ILE 398 HG13 -0.00 0.25 0.08 -0.04 1.21 1.50 2gjxC1 ILE 398 HG23 -0.01 -0.01 0.08 -0.04 0.93 0.95 2gjxC1 ILE 398 HD13 0.04 -0.04 -0.13 -0.04 0.88 0.71 2gjxC1 ASN 399 H -0.03 0.23 -0.85 -0.55 8.53 7.33 2gjxC1 ASN 399 HA -0.04 0.03 0.27 -0.75 4.76 4.26 2gjxC1 ASN 399 HB2 -0.03 0.10 -0.08 -0.04 2.88 2.83 2gjxC1 ASN 399 HB3 -0.04 -0.08 0.16 -0.04 2.79 2.79 2gjxC1 ASN 399 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 2gjxC1 ASN 399 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 2gjxC1 LYS 400 H -0.07 0.30 -0.06 -0.55 8.42 8.04 2gjxC1 LYS 400 HA -0.14 0.15 0.93 -0.75 4.32 4.51 2gjxC1 LYS 400 HB2 -0.05 0.03 -0.20 -0.04 1.87 1.60 2gjxC1 LYS 400 HB3 -0.07 -0.10 -0.09 -0.04 1.79 1.50 2gjxC1 LYS 400 HG2 -0.03 -0.13 -0.10 -0.04 1.46 1.16 2gjxC1 LYS 400 HG3 -0.10 0.16 0.03 -0.04 1.46 1.52 2gjxC1 LYS 400 HD2 -0.07 0.10 0.04 -0.04 1.69 1.72 2gjxC1 LYS 400 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2gjxC1 LYS 400 HE2 -0.03 0.02 0.06 -0.04 2.99 3.00 2gjxC1 LYS 400 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 2gjxC1 GLY 401 H -0.39 0.73 0.31 -0.55 8.43 8.53 2gjxC1 GLY 401 HA2 -0.15 0.07 0.46 -0.51 4.01 3.88 2gjxC1 GLY 401 HA3 -0.77 -0.06 0.26 -0.51 4.01 2.93 2gjxC1 SER 402 H 0.19 0.22 0.14 -0.55 8.46 8.47 2gjxC1 SER 402 HA 0.03 0.24 1.01 -0.75 4.49 5.02 2gjxC1 SER 402 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2gjxC1 SER 402 HB3 -0.06 -0.04 -0.01 -0.04 3.93 3.77 2gjxC1 ILE 403 H -0.12 0.44 0.11 -0.55 8.25 8.14 2gjxC1 ILE 403 HA -0.25 0.39 1.00 -0.75 4.18 4.58 2gjxC1 ILE 403 HB -0.42 -0.11 -0.11 -0.04 1.89 1.22 2gjxC1 ILE 403 HG12 -0.36 0.11 -0.20 -0.04 1.49 0.99 2gjxC1 ILE 403 HG13 -0.08 -0.08 -0.39 -0.04 1.21 0.62 2gjxC1 ILE 403 HG23 -0.41 0.00 -0.22 -0.04 0.93 0.26 2gjxC1 ILE 403 HD13 -0.32 -0.00 -0.23 -0.04 0.88 0.30 2gjxC1 VAL 404 H -0.33 0.72 0.34 -0.55 8.24 8.41 2gjxC1 VAL 404 HA -0.46 -0.06 0.93 -0.75 4.13 3.79 2gjxC1 VAL 404 HB -0.12 0.02 -0.28 -0.04 2.12 1.71 2gjxC1 VAL 404 HG13 -0.03 0.07 -0.16 -0.04 0.97 0.80 2gjxC1 VAL 404 HG23 0.08 -0.02 0.02 -0.04 0.95 1.00 2gjxC1 TRP 405 H 0.19 0.56 0.25 -0.55 7.97 8.43 2gjxC1 TRP 405 HA 0.30 0.17 0.69 -0.75 4.62 5.03 2gjxC1 TRP 405 HB2 0.23 0.13 -0.15 -0.04 3.23 3.39 2gjxC1 TRP 405 HB3 0.36 -0.16 0.08 -0.04 3.23 3.46 2gjxC1 TRP 405 HD1 0.20 -0.18 -0.29 -0.04 7.22 6.91 2gjxC1 TRP 405 HE1 0.20 0.02 -0.09 -0.04 10.20 10.29 2gjxC1 TRP 405 HE3 0.46 0.09 -0.00 -0.04 7.59 8.09 2gjxC1 TRP 405 HZ2 0.07 0.02 -0.13 -0.04 7.44 7.36 2gjxC1 TRP 405 HZ3 0.37 0.03 -0.27 -0.04 7.13 7.22 2gjxC1 TRP 405 HH2 0.05 0.05 -0.16 -0.04 7.19 7.08 2gjxC1 GLN 406 H 0.79 0.19 0.29 -0.55 8.47 9.19 2gjxC1 GLN 406 HA 0.27 0.14 0.27 -0.75 4.36 4.29 2gjxC1 GLN 406 HB2 0.19 0.07 0.09 -0.04 2.15 2.46 2gjxC1 GLN 406 HB3 0.29 0.14 0.19 -0.04 2.02 2.59 2gjxC1 GLN 406 HG2 0.24 -0.11 0.18 -0.04 2.40 2.66 2gjxC1 GLN 406 HG3 0.15 0.06 -0.18 -0.04 2.39 2.38 2gjxC1 GLN 406 HE21 -0.16 0.12 0.02 -0.04 6.97 6.91 2gjxC1 GLN 406 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.59 2gjxC1 GLU 407 H 0.47 0.03 -0.20 -0.55 8.60 8.35 2gjxC1 GLU 407 HA 0.21 0.05 0.38 -0.75 4.29 4.17 2gjxC1 GLU 407 HB2 0.32 0.22 0.19 -0.04 2.09 2.78 2gjxC1 GLU 407 HB3 0.22 0.06 0.02 -0.04 1.99 2.25 2gjxC1 GLU 407 HG2 0.21 -0.15 0.13 -0.04 2.34 2.48 2gjxC1 GLU 407 HG3 0.22 0.08 0.09 -0.04 2.34 2.69 2gjxC1 VAL 408 H 0.28 0.29 -0.24 -0.55 8.24 8.01 2gjxC1 VAL 408 HA 0.18 0.04 0.34 -0.75 4.13 3.94 2gjxC1 VAL 408 HB 0.16 0.11 0.04 -0.04 2.12 2.40 2gjxC1 VAL 408 HG13 0.09 0.01 -0.21 -0.04 0.97 0.82 2gjxC1 VAL 408 HG23 0.21 0.02 0.05 -0.04 0.95 1.18 2gjxC1 PHE 409 H 0.28 0.19 -0.18 -0.55 8.34 8.07 2gjxC1 PHE 409 HA -0.01 0.12 0.43 -0.75 4.62 4.42 2gjxC1 PHE 409 HB2 -0.04 0.01 0.02 -0.04 3.15 3.11 2gjxC1 PHE 409 HB3 0.05 0.02 0.09 -0.04 3.06 3.18 2gjxC1 PHE 409 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 2gjxC1 PHE 409 HE2 0.17 -0.01 -0.09 -0.04 7.38 7.41 2gjxC1 PHE 409 HZ 0.14 0.11 -0.14 -0.04 7.32 7.38 2gjxC1 ASP 410 H 0.20 0.44 -0.14 -0.55 8.40 8.35 2gjxC1 ASP 410 HA -0.05 0.08 0.45 -0.75 4.63 4.36 2gjxC1 ASP 410 HB2 0.12 0.02 0.10 -0.04 2.71 2.91 2gjxC1 ASP 410 HB3 0.07 -0.04 0.06 -0.04 2.70 2.74 2gjxC1 ASP 411 H 0.07 0.38 -0.33 -0.55 8.40 7.97 2gjxC1 ASP 411 HA 0.04 0.08 0.67 -0.75 4.63 4.66 2gjxC1 ASP 411 HB2 0.14 0.08 0.08 -0.04 2.71 2.97 2gjxC1 ASP 411 HB3 0.12 -0.05 0.19 -0.04 2.70 2.92 2gjxC1 LYS 412 H -0.12 0.29 -0.69 -0.55 8.42 7.34 2gjxC1 LYS 412 HA -0.18 0.12 0.26 -0.75 4.32 3.78 2gjxC1 LYS 412 HB2 -0.05 0.08 -0.20 -0.04 1.87 1.65 2gjxC1 LYS 412 HB3 -0.06 -0.03 0.15 -0.04 1.79 1.80 2gjxC1 LYS 412 HG2 -0.12 0.03 -0.00 -0.04 1.46 1.32 2gjxC1 LYS 412 HG3 -0.09 0.06 -0.16 -0.04 1.46 1.23 2gjxC1 LYS 412 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.49 2gjxC1 LYS 412 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2gjxC1 LYS 412 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.85 2gjxC1 LYS 412 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2gjxC1 ALA 413 H -0.02 0.27 -0.08 -0.55 8.40 8.02 2gjxC1 ALA 413 HA 0.02 0.05 0.55 -0.75 4.34 4.22 2gjxC1 ALA 413 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.34 2gjxC1 LYS 414 H 0.03 0.12 0.09 -0.55 8.42 8.11 2gjxC1 LYS 414 HA 0.05 0.10 0.61 -0.75 4.32 4.33 2gjxC1 LYS 414 HB2 0.03 -0.04 0.17 -0.04 1.87 2.00 2gjxC1 LYS 414 HB3 0.05 0.06 0.04 -0.04 1.79 1.90 2gjxC1 LYS 414 HG2 0.03 -0.02 0.07 -0.04 1.46 1.50 2gjxC1 LYS 414 HG3 0.03 -0.02 0.03 -0.04 1.46 1.47 2gjxC1 LYS 414 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.69 2gjxC1 LYS 414 HD3 0.03 0.05 -0.18 -0.04 1.68 1.54 2gjxC1 LYS 414 HE2 -0.00 0.06 -0.00 -0.04 2.99 3.00 2gjxC1 LYS 414 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 2gjxC1 LEU 415 H 0.06 0.19 0.12 -0.55 8.37 8.20 2gjxC1 LEU 415 HA -0.03 0.09 0.54 -0.75 4.35 4.20 2gjxC1 LEU 415 HB2 -0.57 0.03 -0.06 -0.04 1.64 1.00 2gjxC1 LEU 415 HB3 -0.36 -0.01 -0.02 -0.04 1.64 1.21 2gjxC1 LEU 415 HG -0.11 0.18 -0.15 -0.04 1.64 1.53 2gjxC1 LEU 415 HD13 -0.51 -0.01 -0.11 -0.04 0.93 0.26 2gjxC1 LEU 415 HD23 -0.07 -0.02 -0.26 -0.04 0.89 0.50 2gjxC1 ALA 416 H 0.02 0.10 0.08 -0.55 8.40 8.06 2gjxC1 ALA 416 HA 0.12 0.22 0.78 -0.75 4.34 4.70 2gjxC1 ALA 416 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 2gjxC1 PRO 417 HA 0.16 0.04 0.38 -0.51 4.44 4.51 2gjxC1 PRO 417 HB2 0.05 0.00 0.13 -0.04 2.28 2.42 2gjxC1 PRO 417 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2gjxC1 PRO 417 HG2 0.05 0.00 0.10 -0.04 2.03 2.14 2gjxC1 PRO 417 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 2gjxC1 PRO 417 HD2 0.09 0.06 0.22 -0.04 3.68 4.01 2gjxC1 PRO 417 HD3 0.16 0.28 0.21 -0.04 3.65 4.26 2gjxC1 GLY 418 H 0.24 0.18 0.22 -0.55 8.43 8.53 2gjxC1 GLY 418 HA2 0.12 0.00 0.37 -0.51 4.01 3.99 2gjxC1 GLY 418 HA3 0.12 0.15 0.84 -0.51 4.01 4.61 2gjxC1 THR 419 H 0.23 0.55 0.09 -0.55 8.28 8.60 2gjxC1 THR 419 HA 0.07 0.07 0.57 -0.75 4.39 4.35 2gjxC1 THR 419 HB -0.14 -0.07 0.07 -0.04 4.32 4.14 2gjxC1 THR 419 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.84 2gjxC1 ILE 420 H -0.05 0.44 0.41 -0.55 8.25 8.50 2gjxC1 ILE 420 HA -0.08 0.35 0.73 -0.75 4.18 4.42 2gjxC1 ILE 420 HB -0.29 -0.16 0.08 -0.04 1.89 1.49 2gjxC1 ILE 420 HG12 -0.16 0.06 -0.07 -0.04 1.49 1.28 2gjxC1 ILE 420 HG13 -0.14 0.13 0.10 -0.04 1.21 1.27 2gjxC1 ILE 420 HG23 -0.27 -0.02 -0.34 -0.04 0.93 0.26 2gjxC1 ILE 420 HD13 -0.78 -0.04 -0.10 -0.04 0.88 -0.08 2gjxC1 VAL 421 H -0.11 0.71 0.31 -0.55 8.24 8.60 2gjxC1 VAL 421 HA -0.10 0.18 0.91 -0.75 4.13 4.37 2gjxC1 VAL 421 HB -0.15 0.04 0.07 -0.04 2.12 2.03 2gjxC1 VAL 421 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.69 2gjxC1 VAL 421 HG23 -0.23 0.04 -0.15 -0.04 0.95 0.57 2gjxC1 GLU 422 H 0.03 0.63 0.28 -0.55 8.60 9.00 2gjxC1 GLU 422 HA 0.04 0.29 1.09 -0.75 4.29 4.95 2gjxC1 GLU 422 HB2 -0.08 0.04 -0.16 -0.04 2.09 1.84 2gjxC1 GLU 422 HB3 -0.01 -0.12 -0.02 -0.04 1.99 1.80 2gjxC1 GLU 422 HG2 0.52 -0.08 -0.42 -0.04 2.34 2.33 2gjxC1 GLU 422 HG3 0.14 0.07 -0.27 -0.04 2.34 2.23 2gjxC1 VAL 423 H 0.14 0.84 0.34 -0.55 8.24 9.01 2gjxC1 VAL 423 HA 0.23 -0.03 0.79 -0.75 4.13 4.36 2gjxC1 VAL 423 HB 0.07 0.02 0.26 -0.04 2.12 2.43 2gjxC1 VAL 423 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2gjxC1 VAL 423 HG23 0.04 0.04 -0.09 -0.04 0.95 0.90 2gjxC1 TRP 424 H 0.21 0.00 0.25 -0.55 7.97 7.88 2gjxC1 TRP 424 HA 0.22 0.19 0.79 -0.75 4.62 5.07 2gjxC1 TRP 424 HB2 0.23 0.07 -0.03 -0.04 3.23 3.46 2gjxC1 TRP 424 HB3 0.41 0.02 -0.17 -0.04 3.23 3.45 2gjxC1 TRP 424 HD1 0.36 -0.01 0.15 -0.04 7.22 7.67 2gjxC1 TRP 424 HE1 -0.02 -0.11 0.06 -0.04 10.20 10.08 2gjxC1 TRP 424 HE3 -0.38 0.07 -0.16 -0.04 7.59 7.09 2gjxC1 TRP 424 HZ2 -0.15 -0.07 0.01 -0.04 7.44 7.19 2gjxC1 TRP 424 HZ3 -0.30 0.05 -0.04 -0.04 7.13 6.80 2gjxC1 TRP 424 HH2 -0.20 0.03 -0.02 -0.04 7.19 6.96 2gjxC1 LYS 425 H -0.74 -0.06 0.14 -0.55 8.42 7.20 2gjxC1 LYS 425 HA -0.96 0.09 0.55 -0.75 4.32 3.25 2gjxC1 LYS 425 HB2 -0.48 0.05 0.12 -0.04 1.87 1.52 2gjxC1 LYS 425 HB3 -0.50 -0.01 0.03 -0.04 1.79 1.27 2gjxC1 LYS 425 HG2 -1.84 0.04 0.04 -0.04 1.46 -0.33 2gjxC1 LYS 425 HG3 -1.69 -0.13 0.09 -0.04 1.46 -0.31 2gjxC1 LYS 425 HD2 -0.31 0.05 0.02 -0.04 1.69 1.42 2gjxC1 LYS 425 HD3 -0.37 0.06 0.03 -0.04 1.68 1.35 2gjxC1 LYS 425 HE2 -0.21 0.01 0.02 -0.04 2.99 2.77 2gjxC1 LYS 425 HE3 -0.08 -0.11 0.03 -0.04 2.99 2.79 2gjxC1 ASP 426 H -0.31 0.16 0.19 -0.55 8.40 7.89 2gjxC1 ASP 426 HA 0.01 0.12 0.39 -0.75 4.63 4.39 2gjxC1 ASP 426 HB2 -0.14 0.13 0.12 -0.04 2.71 2.78 2gjxC1 ASP 426 HB3 -0.09 -0.03 0.05 -0.04 2.70 2.58 2gjxC1 SER 427 H -0.18 -0.01 -0.40 -0.55 8.46 7.32 2gjxC1 SER 427 HA -0.07 0.11 0.54 -0.75 4.49 4.31 2gjxC1 SER 427 HB2 -0.12 -0.03 0.06 -0.04 3.95 3.83 2gjxC1 SER 427 HB3 -0.13 -0.02 0.12 -0.04 3.93 3.86 2gjxC1 ALA 428 H -0.06 0.31 0.20 -0.55 8.40 8.30 2gjxC1 ALA 428 HA -0.15 0.03 0.40 -0.75 4.34 3.86 2gjxC1 ALA 428 HB3 -0.06 0.03 0.05 -0.04 1.41 1.40 2gjxC1 TYR 429 H -0.25 0.18 0.01 -0.55 8.29 7.69 2gjxC1 TYR 429 HA -0.07 0.14 0.64 -0.75 4.56 4.51 2gjxC1 TYR 429 HB2 -0.07 -0.06 0.02 -0.04 3.06 2.91 2gjxC1 TYR 429 HB3 -0.10 0.21 -0.04 -0.04 2.98 3.00 2gjxC1 TYR 429 HD2 -0.10 -0.02 -0.17 -0.04 7.15 6.82 2gjxC1 TYR 429 HE2 -0.11 0.08 -0.04 -0.04 6.85 6.74 2gjxC1 PRO 430 HA -0.08 0.20 0.51 -0.51 4.44 4.56 2gjxC1 PRO 430 HB2 -0.09 -0.06 0.06 -0.04 2.28 2.14 2gjxC1 PRO 430 HB3 -0.03 0.38 0.25 -0.04 2.02 2.58 2gjxC1 PRO 430 HG2 -0.34 0.04 0.10 -0.04 2.03 1.80 2gjxC1 PRO 430 HG3 -0.63 0.18 0.12 -0.04 2.03 1.66 2gjxC1 PRO 430 HD2 -0.35 -0.01 0.05 -0.04 3.68 3.33 2gjxC1 PRO 430 HD3 -1.34 0.02 0.20 -0.04 3.65 2.49 2gjxC1 GLU 431 H -0.07 0.16 -0.28 -0.55 8.60 7.86 2gjxC1 GLU 431 HA 0.04 0.08 0.50 -0.75 4.29 4.15 2gjxC1 GLU 431 HB2 -0.02 0.12 0.03 -0.04 2.09 2.19 2gjxC1 GLU 431 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2gjxC1 GLU 431 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2gjxC1 GLU 431 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2gjxC1 GLU 432 H -0.01 0.15 -0.43 -0.55 8.60 7.77 2gjxC1 GLU 432 HA 0.06 0.05 0.54 -0.75 4.29 4.19 2gjxC1 GLU 432 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 2gjxC1 GLU 432 HB3 0.04 0.15 0.18 -0.04 1.99 2.32 2gjxC1 GLU 432 HG2 0.04 -0.12 0.01 -0.04 2.34 2.24 2gjxC1 GLU 432 HG3 0.03 0.02 -0.12 -0.04 2.34 2.23 2gjxC1 LEU 433 H -0.09 0.53 -0.08 -0.55 8.37 8.18 2gjxC1 LEU 433 HA -0.17 0.01 0.40 -0.75 4.35 3.84 2gjxC1 LEU 433 HB2 -0.88 0.14 0.09 -0.04 1.64 0.95 2gjxC1 LEU 433 HB3 -1.27 0.03 -0.02 -0.04 1.64 0.34 2gjxC1 LEU 433 HG -0.04 0.09 0.02 -0.04 1.64 1.67 2gjxC1 LEU 433 HD13 -0.23 0.00 -0.05 -0.04 0.93 0.62 2gjxC1 LEU 433 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.81 2gjxC1 SER 434 H -0.01 0.17 -0.52 -0.55 8.46 7.56 2gjxC1 SER 434 HA 0.28 0.17 0.45 -0.75 4.49 4.64 2gjxC1 SER 434 HB2 0.11 0.09 0.17 -0.04 3.95 4.28 2gjxC1 SER 434 HB3 0.15 -0.05 0.02 -0.04 3.93 4.00 2gjxC1 ARG 435 H 0.08 0.37 -0.07 -0.55 8.46 8.29 2gjxC1 ARG 435 HA 0.15 0.04 0.42 -0.75 4.34 4.21 2gjxC1 ARG 435 HB2 0.22 0.05 0.16 -0.04 1.90 2.28 2gjxC1 ARG 435 HB3 0.39 -0.00 -0.01 -0.04 1.80 2.14 2gjxC1 ARG 435 HG2 0.13 -0.03 0.04 -0.04 1.67 1.77 2gjxC1 ARG 435 HG3 0.11 0.14 0.10 -0.04 1.67 1.98 2gjxC1 ARG 435 HD2 0.14 0.01 0.01 -0.04 3.22 3.34 2gjxC1 ARG 435 HD3 0.08 -0.03 0.01 -0.04 3.22 3.23 2gjxC1 VAL 436 H -0.04 0.44 -0.14 -0.55 8.24 7.95 2gjxC1 VAL 436 HA -0.66 0.02 0.42 -0.75 4.13 3.15 2gjxC1 VAL 436 HB -0.15 0.08 0.05 -0.04 2.12 2.06 2gjxC1 VAL 436 HG13 -0.22 0.05 -0.18 -0.04 0.97 0.58 2gjxC1 VAL 436 HG23 -0.52 0.01 0.00 -0.04 0.95 0.40 2gjxC1 THR 437 H 0.02 0.37 -0.25 -0.55 8.28 7.88 2gjxC1 THR 437 HA 0.05 0.20 0.52 -0.75 4.39 4.40 2gjxC1 THR 437 HB 0.15 -0.01 0.14 -0.04 4.32 4.56 2gjxC1 THR 437 HG23 0.16 -0.02 0.00 -0.04 1.22 1.32 2gjxC1 ALA 438 H 0.09 0.26 -0.45 -0.55 8.40 7.76 2gjxC1 ALA 438 HA 0.06 0.01 0.58 -0.75 4.34 4.25 2gjxC1 ALA 438 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 2gjxC1 SER 439 H 0.14 0.37 -0.17 -0.55 8.46 8.25 2gjxC1 SER 439 HA 0.08 0.05 0.56 -0.75 4.49 4.43 2gjxC1 SER 439 HB2 0.48 0.08 0.12 -0.04 3.95 4.59 2gjxC1 SER 439 HB3 0.43 -0.05 0.10 -0.04 3.93 4.37 2gjxC1 GLY 440 H -0.03 0.15 -0.59 -0.55 8.43 7.42 2gjxC1 GLY 440 HA2 -0.09 0.07 0.20 -0.51 4.01 3.67 2gjxC1 GLY 440 HA3 -0.25 0.07 0.56 -0.51 4.01 3.88 2gjxC1 PHE 441 H -0.01 0.38 0.05 -0.55 8.34 8.21 2gjxC1 PHE 441 HA -0.01 0.13 0.90 -0.75 4.62 4.89 2gjxC1 PHE 441 HB2 -0.16 -0.07 0.05 -0.04 3.15 2.94 2gjxC1 PHE 441 HB3 -0.07 0.29 0.09 -0.04 3.06 3.33 2gjxC1 PHE 441 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 2gjxC1 PHE 441 HE2 0.15 -0.05 -0.31 -0.04 7.38 7.14 2gjxC1 PHE 441 HZ 0.10 0.02 -0.13 -0.04 7.32 7.27 2gjxC1 PRO 442 HA 0.02 0.21 0.61 -0.51 4.44 4.78 2gjxC1 PRO 442 HB2 -0.07 -0.11 -0.04 -0.04 2.28 2.02 2gjxC1 PRO 442 HB3 -0.03 0.08 0.13 -0.04 2.02 2.15 2gjxC1 PRO 442 HG2 0.04 0.09 -0.02 -0.04 2.03 2.10 2gjxC1 PRO 442 HG3 0.04 0.04 0.05 -0.04 2.03 2.13 2gjxC1 PRO 442 HD2 0.15 0.30 -0.10 -0.04 3.68 3.98 2gjxC1 PRO 442 HD3 0.12 0.13 0.21 -0.04 3.65 4.07 2gjxC1 VAL 443 H -0.08 0.54 0.35 -0.55 8.24 8.51 2gjxC1 VAL 443 HA -0.13 0.25 1.12 -0.75 4.13 4.62 2gjxC1 VAL 443 HB -0.06 0.05 -0.21 -0.04 2.12 1.86 2gjxC1 VAL 443 HG13 0.04 0.00 -0.07 -0.04 0.97 0.91 2gjxC1 VAL 443 HG23 -0.07 -0.00 -0.04 -0.04 0.95 0.80 2gjxC1 ILE 444 H -0.15 0.62 0.40 -0.55 8.25 8.57 2gjxC1 ILE 444 HA -0.44 0.37 0.94 -0.75 4.18 4.30 2gjxC1 ILE 444 HB -0.15 -0.12 -0.06 -0.04 1.89 1.52 2gjxC1 ILE 444 HG12 -0.54 0.08 -0.24 -0.04 1.49 0.75 2gjxC1 ILE 444 HG13 -0.36 -0.02 -0.40 -0.04 1.21 0.38 2gjxC1 ILE 444 HG23 -0.09 -0.01 -0.37 -0.04 0.93 0.42 2gjxC1 ILE 444 HD13 -0.70 -0.01 -0.26 -0.04 0.88 -0.14 2gjxC1 LEU 445 H -0.13 0.61 0.46 -0.55 8.37 8.77 2gjxC1 LEU 445 HA 0.08 0.06 1.14 -0.75 4.35 4.88 2gjxC1 LEU 445 HB2 0.31 0.06 -0.00 -0.04 1.64 1.96 2gjxC1 LEU 445 HB3 0.31 0.09 0.16 -0.04 1.64 2.15 2gjxC1 LEU 445 HG -0.28 -0.03 -0.20 -0.04 1.64 1.09 2gjxC1 LEU 445 HD13 -0.29 -0.02 0.06 -0.04 0.93 0.63 2gjxC1 LEU 445 HD23 -0.10 0.04 -0.05 -0.04 0.89 0.73 2gjxC1 SER 446 H 0.20 0.52 0.36 -0.55 8.46 8.99 2gjxC1 SER 446 HA 0.47 0.36 0.96 -0.75 4.49 5.52 2gjxC1 SER 446 HB2 0.42 0.01 0.06 -0.04 3.95 4.40 2gjxC1 SER 446 HB3 0.37 -0.06 -0.19 -0.04 3.93 4.01 2gjxC1 ALA 447 H -0.02 0.09 0.19 -0.55 8.40 8.11 2gjxC1 ALA 447 HA 0.05 0.19 0.31 -0.75 4.34 4.14 2gjxC1 ALA 447 HB3 -0.32 -0.05 -0.31 -0.04 1.41 0.69 2gjxC1 PRO 448 HA -0.10 0.11 0.52 -0.51 4.44 4.45 2gjxC1 PRO 448 HB2 -0.53 0.12 0.06 -0.04 2.28 1.89 2gjxC1 PRO 448 HB3 -0.30 -0.03 0.03 -0.04 2.02 1.67 2gjxC1 PRO 448 HG2 -1.87 0.14 -0.20 -0.04 2.03 0.06 2gjxC1 PRO 448 HG3 -0.96 0.04 -0.08 -0.04 2.03 0.99 2gjxC1 PRO 448 HD2 -0.51 0.06 -0.32 -0.04 3.68 2.86 2gjxC1 PRO 448 HD3 -1.03 0.01 0.02 -0.04 3.65 2.60 2gjxC1 TRP 449 H 0.24 0.32 -0.76 -0.55 7.97 7.22 2gjxC1 TRP 449 HA 0.17 0.24 0.84 -0.75 4.62 5.11 2gjxC1 TRP 449 HB2 0.11 0.16 0.15 -0.04 3.23 3.60 2gjxC1 TRP 449 HB3 -0.00 -0.13 0.24 -0.04 3.23 3.29 2gjxC1 TRP 449 HD1 0.32 -0.03 0.03 -0.04 7.22 7.51 2gjxC1 TRP 449 HE1 0.27 0.49 0.09 -0.04 10.20 11.01 2gjxC1 TRP 449 HE3 0.10 0.06 -0.07 -0.04 7.59 7.65 2gjxC1 TRP 449 HZ2 0.13 0.18 -0.03 -0.04 7.44 7.68 2gjxC1 TRP 449 HZ3 0.08 -0.03 -0.02 -0.04 7.13 7.12 2gjxC1 TRP 449 HH2 0.10 0.03 -0.09 -0.04 7.19 7.18 2gjxC1 TYR 450 H 0.47 0.24 -0.14 -0.55 8.29 8.32 2gjxC1 TYR 450 HA 0.20 0.09 0.98 -0.75 4.56 5.07 2gjxC1 TYR 450 HB2 0.20 0.10 0.22 -0.04 3.06 3.53 2gjxC1 TYR 450 HB3 0.20 -0.13 0.19 -0.04 2.98 3.20 2gjxC1 TYR 450 HD2 0.21 0.06 -0.04 -0.04 7.15 7.35 2gjxC1 TYR 450 HE2 0.04 -0.06 -0.09 -0.04 6.85 6.70 2gjxC1 LEU 451 H -0.03 0.47 0.11 -0.55 8.37 8.37 2gjxC1 LEU 451 HA 0.01 0.11 0.21 -0.75 4.35 3.93 2gjxC1 LEU 451 HB2 -0.16 -0.01 -0.06 -0.04 1.64 1.38 2gjxC1 LEU 451 HB3 -0.13 0.08 0.00 -0.04 1.64 1.55 2gjxC1 LEU 451 HG -0.22 0.02 -0.07 -0.04 1.64 1.33 2gjxC1 LEU 451 HD13 -0.32 -0.00 -0.09 -0.04 0.93 0.48 2gjxC1 LEU 451 HD23 -0.76 -0.02 -0.17 -0.04 0.89 -0.09 2gjxC1 ASP 452 H 0.08 0.12 -0.16 -0.55 8.40 7.89 2gjxC1 ASP 452 HA 0.08 0.12 0.37 -0.75 4.63 4.45 2gjxC1 ASP 452 HB2 0.19 -0.00 0.01 -0.04 2.71 2.86 2gjxC1 ASP 452 HB3 0.12 -0.07 0.07 -0.04 2.70 2.77 2gjxC1 LEU 453 H 0.24 0.30 -0.38 -0.55 8.37 7.99 2gjxC1 LEU 453 HA 0.15 -0.01 0.62 -0.75 4.35 4.35 2gjxC1 LEU 453 HB2 0.24 0.18 0.22 -0.04 1.64 2.24 2gjxC1 LEU 453 HB3 0.15 -0.02 0.06 -0.04 1.64 1.79 2gjxC1 LEU 453 HG 0.32 -0.09 0.04 -0.04 1.64 1.87 2gjxC1 LEU 453 HD13 0.13 -0.01 0.06 -0.04 0.93 1.07 2gjxC1 LEU 453 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 2gjxC1 ILE 454 H 0.11 0.15 0.16 -0.55 8.25 8.11 2gjxC1 ILE 454 HA 0.16 0.20 0.61 -0.75 4.18 4.39 2gjxC1 ILE 454 HB 0.09 -0.02 0.06 -0.04 1.89 1.98 2gjxC1 ILE 454 HG12 0.06 0.04 0.13 -0.04 1.49 1.68 2gjxC1 ILE 454 HG13 0.06 -0.07 -0.13 -0.04 1.21 1.02 2gjxC1 ILE 454 HG23 0.09 0.05 -0.03 -0.04 0.93 1.00 2gjxC1 ILE 454 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.85 2gjxC1 SER 455 H 0.12 0.32 0.20 -0.55 8.46 8.56 2gjxC1 SER 455 HA 0.10 0.07 0.58 -0.75 4.49 4.49 2gjxC1 SER 455 HB2 0.08 -0.04 0.07 -0.04 3.95 4.02 2gjxC1 SER 455 HB3 0.08 0.09 -0.15 -0.04 3.93 3.91 2gjxC1 TYR 456 H 0.20 0.10 0.13 -0.55 8.29 8.16 2gjxC1 TYR 456 HA 0.06 0.10 0.56 -0.75 4.56 4.52 2gjxC1 TYR 456 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 2gjxC1 TYR 456 HB3 0.03 -0.02 0.14 -0.04 2.98 3.09 2gjxC1 TYR 456 HD2 0.04 0.00 -0.04 -0.04 7.15 7.11 2gjxC1 TYR 456 HE2 0.04 0.00 -0.02 -0.04 6.85 6.84 2gjxC1 GLY 457 H -0.43 0.16 0.23 -0.55 8.43 7.84 2gjxC1 GLY 457 HA2 -0.40 0.03 0.33 -0.51 4.01 3.46 2gjxC1 GLY 457 HA3 -0.20 0.14 0.75 -0.51 4.01 4.19 2gjxC1 GLN 458 H -0.03 0.14 0.12 -0.55 8.47 8.16 2gjxC1 GLN 458 HA 0.27 0.22 0.72 -0.75 4.36 4.82 2gjxC1 GLN 458 HB2 -0.06 -0.02 0.27 -0.04 2.15 2.30 2gjxC1 GLN 458 HB3 0.14 -0.05 0.19 -0.04 2.02 2.26 2gjxC1 GLN 458 HG2 0.35 0.32 0.10 -0.04 2.40 3.14 2gjxC1 GLN 458 HG3 0.14 -0.09 0.11 -0.04 2.39 2.50 2gjxC1 GLN 458 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.80 2gjxC1 GLN 458 HE22 0.12 0.02 0.04 -0.04 7.69 7.83 2gjxC1 ASP 459 H 0.11 0.54 -0.06 -0.55 8.40 8.44 2gjxC1 ASP 459 HA -0.13 0.06 0.43 -0.75 4.63 4.23 2gjxC1 ASP 459 HB2 -0.13 0.01 0.08 -0.04 2.71 2.63 2gjxC1 ASP 459 HB3 0.02 0.05 -0.08 -0.04 2.70 2.64 2gjxC1 TRP 460 H 0.33 0.10 -0.43 -0.55 7.97 7.43 2gjxC1 TRP 460 HA 0.46 0.14 0.47 -0.75 4.62 4.93 2gjxC1 TRP 460 HB2 0.21 0.09 0.07 -0.04 3.23 3.56 2gjxC1 TRP 460 HB3 0.16 0.05 0.04 -0.04 3.23 3.44 2gjxC1 TRP 460 HD1 0.07 -0.01 0.02 -0.04 7.22 7.27 2gjxC1 TRP 460 HE1 0.10 0.01 0.02 -0.04 10.20 10.29 2gjxC1 TRP 460 HE3 0.20 -0.00 -0.26 -0.04 7.59 7.49 2gjxC1 TRP 460 HZ2 0.19 -0.03 -0.03 -0.04 7.44 7.53 2gjxC1 TRP 460 HZ3 -0.37 0.04 -0.12 -0.04 7.13 6.64 2gjxC1 TRP 460 HH2 -0.03 -0.05 -0.19 -0.04 7.19 6.89 2gjxC1 ARG 461 H -0.98 0.30 -0.23 -0.55 8.46 7.00 2gjxC1 ARG 461 HA -0.70 0.09 0.43 -0.75 4.34 3.40 2gjxC1 ARG 461 HB2 -0.50 0.09 0.10 -0.04 1.90 1.55 2gjxC1 ARG 461 HB3 -0.43 -0.00 0.03 -0.04 1.80 1.35 2gjxC1 ARG 461 HG2 -1.54 0.01 0.04 -0.04 1.67 0.13 2gjxC1 ARG 461 HG3 -2.05 -0.03 0.08 -0.04 1.67 -0.38 2gjxC1 ARG 461 HD2 -0.38 0.05 0.09 -0.04 3.22 2.94 2gjxC1 ARG 461 HD3 -0.34 -0.02 0.03 -0.04 3.22 2.85 2gjxC1 LYS 462 H -0.24 0.16 -0.36 -0.55 8.42 7.43 2gjxC1 LYS 462 HA -0.08 0.04 0.39 -0.75 4.32 3.92 2gjxC1 LYS 462 HB2 -0.20 -0.09 0.09 -0.04 1.87 1.63 2gjxC1 LYS 462 HB3 -0.48 0.26 0.12 -0.04 1.79 1.64 2gjxC1 LYS 462 HG2 -0.16 0.08 -0.16 -0.04 1.46 1.17 2gjxC1 LYS 462 HG3 -0.09 -0.05 0.03 -0.04 1.46 1.30 2gjxC1 LYS 462 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 2gjxC1 LYS 462 HD3 -0.12 -0.06 -0.01 -0.04 1.68 1.45 2gjxC1 LYS 462 HE2 -0.49 0.05 0.01 -0.04 2.99 2.51 2gjxC1 LYS 462 HE3 -0.41 0.06 -0.07 -0.04 2.99 2.52 2gjxC1 TYR 463 H 0.03 0.24 -0.29 -0.55 8.29 7.72 2gjxC1 TYR 463 HA 0.47 0.14 0.49 -0.75 4.56 4.91 2gjxC1 TYR 463 HB2 0.42 0.07 0.05 -0.04 3.06 3.56 2gjxC1 TYR 463 HB3 0.59 -0.05 0.02 -0.04 2.98 3.50 2gjxC1 TYR 463 HD2 0.40 0.09 0.02 -0.04 7.15 7.62 2gjxC1 TYR 463 HE2 0.20 -0.06 -0.15 -0.04 6.85 6.80 2gjxC1 TYR 464 H 0.42 0.17 -0.39 -0.55 8.29 7.94 2gjxC1 TYR 464 HA 0.40 0.20 0.57 -0.75 4.56 4.98 2gjxC1 TYR 464 HB2 0.57 0.00 0.07 -0.04 3.06 3.67 2gjxC1 TYR 464 HB3 0.16 -0.03 0.14 -0.04 2.98 3.21 2gjxC1 TYR 464 HD2 0.37 -0.02 -0.06 -0.04 7.15 7.40 2gjxC1 TYR 464 HE2 0.13 -0.01 -0.11 -0.04 6.85 6.82 2gjxC1 LYS 465 H 0.22 0.44 -0.14 -0.55 8.42 8.39 2gjxC1 LYS 465 HA 0.12 0.12 0.49 -0.75 4.32 4.29 2gjxC1 LYS 465 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 2gjxC1 LYS 465 HB3 0.06 -0.10 0.21 -0.04 1.79 1.93 2gjxC1 LYS 465 HG2 0.12 -0.01 0.02 -0.04 1.46 1.55 2gjxC1 LYS 465 HG3 0.11 0.09 0.05 -0.04 1.46 1.67 2gjxC1 LYS 465 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 2gjxC1 LYS 465 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2gjxC1 LYS 465 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 2gjxC1 LYS 465 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 2gjxC1 VAL 466 H 0.22 0.38 -0.88 -0.55 8.24 7.41 2gjxC1 VAL 466 HA 0.09 0.08 0.92 -0.75 4.13 4.46 2gjxC1 VAL 466 HB 0.40 0.15 -0.01 -0.04 2.12 2.62 2gjxC1 VAL 466 HG13 -0.22 -0.05 -0.27 -0.04 0.97 0.39 2gjxC1 VAL 466 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2gjxC1 GLU 467 H 0.07 0.14 0.07 -0.55 8.60 8.34 2gjxC1 GLU 467 HA 0.12 0.31 0.88 -0.75 4.29 4.85 2gjxC1 GLU 467 HB2 0.05 0.09 0.00 -0.04 2.09 2.20 2gjxC1 GLU 467 HB3 0.05 -0.05 0.15 -0.04 1.99 2.09 2gjxC1 GLU 467 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.25 2gjxC1 GLU 467 HG3 0.04 -0.18 -0.27 -0.04 2.34 1.89 2gjxC1 PRO 468 HA 0.03 0.03 0.30 -0.51 4.44 4.29 2gjxC1 PRO 468 HB2 -0.36 0.03 -0.09 -0.04 2.28 1.83 2gjxC1 PRO 468 HB3 0.26 0.01 -0.01 -0.04 2.02 2.24 2gjxC1 PRO 468 HG2 0.25 -0.01 0.04 -0.04 2.03 2.28 2gjxC1 PRO 468 HG3 0.32 0.17 -0.00 -0.04 2.03 2.48 2gjxC1 PRO 468 HD2 0.20 0.09 0.25 -0.04 3.68 4.17 2gjxC1 PRO 468 HD3 0.30 0.42 0.11 -0.04 3.65 4.44 2gjxC1 LEU 469 H 0.03 0.15 -0.22 -0.55 8.37 7.80 2gjxC1 LEU 469 HA 0.03 0.16 0.48 -0.75 4.35 4.26 2gjxC1 LEU 469 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2gjxC1 LEU 469 HB3 -0.09 -0.02 0.16 -0.04 1.64 1.64 2gjxC1 LEU 469 HG 0.19 0.00 -0.03 -0.04 1.64 1.77 2gjxC1 LEU 469 HD13 0.07 0.00 0.02 -0.04 0.93 0.99 2gjxC1 LEU 469 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 2gjxC1 ASP 470 H 0.08 0.32 -0.73 -0.55 8.40 7.53 2gjxC1 ASP 470 HA -0.05 0.12 0.76 -0.75 4.63 4.70 2gjxC1 ASP 470 HB2 0.04 0.21 0.18 -0.04 2.71 3.10 2gjxC1 ASP 470 HB3 0.00 -0.08 0.09 -0.04 2.70 2.67 2gjxC1 PHE 471 H -0.27 0.53 0.06 -0.55 8.34 8.11 2gjxC1 PHE 471 HA -0.05 -0.04 0.34 -0.75 4.62 4.12 2gjxC1 PHE 471 HB2 -0.02 0.09 0.12 -0.04 3.15 3.30 2gjxC1 PHE 471 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.01 2gjxC1 PHE 471 HD2 -0.05 0.06 -0.39 -0.04 7.28 6.85 2gjxC1 PHE 471 HE2 -0.16 0.04 -0.16 -0.04 7.38 7.05 2gjxC1 PHE 471 HZ 0.04 0.00 -0.09 -0.04 7.32 7.24 2gjxC1 GLY 472 H 0.15 0.07 0.06 -0.55 8.43 8.16 2gjxC1 GLY 472 HA2 -0.05 0.03 0.48 -0.51 4.01 3.96 2gjxC1 GLY 472 HA3 0.04 -0.03 0.31 -0.51 4.01 3.83 2gjxC1 GLY 473 H -0.09 0.18 0.23 -0.55 8.43 8.20 2gjxC1 GLY 473 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.77 2gjxC1 GLY 473 HA3 -0.05 0.21 0.54 -0.51 4.01 4.21 2gjxC1 THR 474 H -0.01 0.11 0.14 -0.55 8.28 7.98 2gjxC1 THR 474 HA -0.05 0.27 0.83 -0.75 4.39 4.69 2gjxC1 THR 474 HB -0.01 -0.08 0.23 -0.04 4.32 4.41 2gjxC1 THR 474 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 2gjxC1 GLN 475 H -0.02 0.19 0.19 -0.55 8.47 8.28 2gjxC1 GLN 475 HA -0.02 0.18 0.49 -0.75 4.36 4.25 2gjxC1 GLN 475 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.21 2gjxC1 GLN 475 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 2gjxC1 GLN 475 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 2gjxC1 GLN 475 HG3 -0.02 0.08 0.05 -0.04 2.39 2.46 2gjxC1 GLN 475 HE21 -0.05 0.02 0.01 -0.04 6.97 6.92 2gjxC1 GLN 475 HE22 -0.04 0.07 0.00 -0.04 7.69 7.68 2gjxC1 LYS 476 H 0.00 0.05 -0.06 -0.55 8.42 7.86 2gjxC1 LYS 476 HA 0.02 0.14 0.41 -0.75 4.32 4.14 2gjxC1 LYS 476 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 2gjxC1 LYS 476 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 2gjxC1 LYS 476 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 2gjxC1 LYS 476 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 2gjxC1 LYS 476 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 2gjxC1 LYS 476 HD3 0.02 0.07 -0.32 -0.04 1.68 1.40 2gjxC1 LYS 476 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2gjxC1 LYS 476 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2gjxC1 GLN 477 H 0.02 -0.01 -0.68 -0.55 8.47 7.25 2gjxC1 GLN 477 HA 0.07 0.27 0.68 -0.75 4.36 4.62 2gjxC1 GLN 477 HB2 0.04 -0.11 0.02 -0.04 2.15 2.06 2gjxC1 GLN 477 HB3 0.04 -0.01 0.10 -0.04 2.02 2.10 2gjxC1 GLN 477 HG2 0.19 0.04 -0.10 -0.04 2.40 2.49 2gjxC1 GLN 477 HG3 0.09 0.26 -0.13 -0.04 2.39 2.57 2gjxC1 GLN 477 HE21 0.11 -0.06 0.00 -0.04 6.97 6.98 2gjxC1 GLN 477 HE22 0.15 0.04 -0.08 -0.04 7.69 7.75 2gjxC1 LYS 478 H 0.02 0.54 0.10 -0.55 8.42 8.53 2gjxC1 LYS 478 HA 0.22 0.08 0.51 -0.75 4.32 4.37 2gjxC1 LYS 478 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.87 2gjxC1 LYS 478 HB3 0.03 0.02 0.05 -0.04 1.79 1.84 2gjxC1 LYS 478 HG2 -0.21 -0.01 -0.02 -0.04 1.46 1.18 2gjxC1 LYS 478 HG3 -0.25 -0.00 0.02 -0.04 1.46 1.19 2gjxC1 LYS 478 HD2 -0.27 -0.08 -0.28 -0.04 1.69 1.02 2gjxC1 LYS 478 HD3 -0.21 0.02 -0.39 -0.04 1.68 1.05 2gjxC1 LYS 478 HE2 -1.99 -0.05 -0.20 -0.04 2.99 0.71 2gjxC1 LYS 478 HE3 -0.66 -0.06 -0.34 -0.04 2.99 1.89 2gjxC1 GLN 479 H 0.09 0.14 -0.67 -0.55 8.47 7.48 2gjxC1 GLN 479 HA 0.12 0.16 0.52 -0.75 4.36 4.40 2gjxC1 GLN 479 HB2 0.05 0.16 0.07 -0.04 2.15 2.39 2gjxC1 GLN 479 HB3 0.05 0.05 -0.06 -0.04 2.02 2.03 2gjxC1 GLN 479 HG2 0.05 -0.00 0.04 -0.04 2.40 2.45 2gjxC1 GLN 479 HG3 0.05 0.03 0.06 -0.04 2.39 2.49 2gjxC1 GLN 479 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2gjxC1 GLN 479 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 2gjxC1 LEU 480 H 0.15 0.28 -0.41 -0.55 8.37 7.84 2gjxC1 LEU 480 HA 0.08 0.12 0.59 -0.75 4.35 4.38 2gjxC1 LEU 480 HB2 0.12 0.14 0.05 -0.04 1.64 1.91 2gjxC1 LEU 480 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 2gjxC1 LEU 480 HG 0.06 0.01 -0.04 -0.04 1.64 1.63 2gjxC1 LEU 480 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 2gjxC1 LEU 480 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.72 2gjxC1 PHE 481 H 0.33 0.21 -0.41 -0.55 8.34 7.93 2gjxC1 PHE 481 HA 0.04 0.06 0.72 -0.75 4.62 4.68 2gjxC1 PHE 481 HB2 0.24 -0.04 0.08 -0.04 3.15 3.39 2gjxC1 PHE 481 HB3 0.25 0.16 0.18 -0.04 3.06 3.62 2gjxC1 PHE 481 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 2gjxC1 PHE 481 HE2 -0.52 -0.05 -0.12 -0.04 7.38 6.65 2gjxC1 PHE 481 HZ -0.06 -0.07 -0.07 -0.04 7.32 7.08 2gjxC1 ILE 482 H -0.24 0.32 0.32 -0.55 8.25 8.10 2gjxC1 ILE 482 HA 0.11 0.18 0.52 -0.75 4.18 4.24 2gjxC1 ILE 482 HB -0.02 -0.08 0.04 -0.04 1.89 1.79 2gjxC1 ILE 482 HG12 -0.23 0.12 0.04 -0.04 1.49 1.38 2gjxC1 ILE 482 HG13 -0.29 -0.03 -0.15 -0.04 1.21 0.69 2gjxC1 ILE 482 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 2gjxC1 ILE 482 HD13 -0.26 -0.03 -0.14 -0.04 0.88 0.41 2gjxC1 GLY 483 H -0.76 0.25 0.14 -0.55 8.43 7.53 2gjxC1 GLY 483 HA2 -0.51 0.10 0.31 -0.51 4.01 3.40 2gjxC1 GLY 483 HA3 -0.04 0.25 0.75 -0.51 4.01 4.45 2gjxC1 GLY 484 H 0.04 0.57 0.36 -0.55 8.43 8.85 2gjxC1 GLY 484 HA2 0.10 -0.18 0.85 -0.51 4.01 4.27 2gjxC1 GLY 484 HA3 0.35 0.11 0.42 -0.51 4.01 4.38 2gjxC1 GLU 485 H 0.38 0.60 0.28 -0.55 8.60 9.31 2gjxC1 GLU 485 HA 0.16 0.24 0.89 -0.75 4.29 4.83 2gjxC1 GLU 485 HB2 0.23 -0.09 -0.17 -0.04 2.09 2.01 2gjxC1 GLU 485 HB3 0.11 -0.02 -0.28 -0.04 1.99 1.76 2gjxC1 GLU 485 HG2 0.21 -0.04 -0.11 -0.04 2.34 2.36 2gjxC1 GLU 485 HG3 0.35 0.02 -0.56 -0.04 2.34 2.10 2gjxC1 ALA 486 H 0.02 0.53 0.27 -0.55 8.40 8.67 2gjxC1 ALA 486 HA 0.12 0.25 0.98 -0.75 4.34 4.93 2gjxC1 ALA 486 HB3 -0.22 0.01 0.15 -0.04 1.41 1.31 2gjxC1 CYS 487 H -0.03 0.77 0.43 -0.55 8.50 9.12 2gjxC1 CYS 487 HA -0.40 0.07 0.86 -0.75 4.58 4.36 2gjxC1 CYS 487 HB2 -0.64 0.00 0.19 -0.04 2.97 2.48 2gjxC1 CYS 487 HB3 -0.88 -0.10 -0.00 -0.04 2.97 1.94 2gjxC1 LEU 488 H -0.48 0.56 0.15 -0.55 8.37 8.06 2gjxC1 LEU 488 HA -0.13 0.01 0.83 -0.75 4.35 4.31 2gjxC1 LEU 488 HB2 -0.26 0.04 -0.11 -0.04 1.64 1.26 2gjxC1 LEU 488 HB3 -0.26 0.07 0.18 -0.04 1.64 1.59 2gjxC1 LEU 488 HG -0.09 -0.01 -0.12 -0.04 1.64 1.37 2gjxC1 LEU 488 HD13 -0.08 -0.00 -0.21 -0.04 0.93 0.60 2gjxC1 LEU 488 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.59 2gjxC1 TRP 489 H 0.04 0.06 -0.10 -0.55 7.97 7.43 2gjxC1 TRP 489 HA -0.17 0.06 0.38 -0.75 4.62 4.13 2gjxC1 TRP 489 HB2 -0.10 0.02 0.04 -0.04 3.23 3.15 2gjxC1 TRP 489 HB3 -0.16 -0.06 0.04 -0.04 3.23 3.01 2gjxC1 TRP 489 HD1 -0.46 0.02 -0.06 -0.04 7.22 6.68 2gjxC1 TRP 489 HE1 -1.01 0.06 -0.06 -0.04 10.20 9.16 2gjxC1 TRP 489 HE3 -0.42 -0.07 -0.00 -0.04 7.59 7.06 2gjxC1 TRP 489 HZ2 -0.57 0.00 -0.09 -0.04 7.44 6.74 2gjxC1 TRP 489 HZ3 -1.47 0.02 -0.03 -0.04 7.13 5.60 2gjxC1 TRP 489 HH2 -0.29 -0.02 -0.08 -0.04 7.19 6.77 2gjxC1 GLY 490 H 0.18 0.06 0.14 -0.55 8.43 8.26 2gjxC1 GLY 490 HA2 0.11 0.20 0.48 -0.51 4.01 4.29 2gjxC1 GLY 490 HA3 0.14 0.13 0.40 -0.51 4.01 4.18 2gjxC1 GLU 491 H 0.10 0.10 -0.35 -0.55 8.60 7.90 2gjxC1 GLU 491 HA -0.10 0.07 0.43 -0.75 4.29 3.95 2gjxC1 GLU 491 HB2 -0.08 -0.01 0.03 -0.04 2.09 1.99 2gjxC1 GLU 491 HB3 -0.71 0.08 -0.05 -0.04 1.99 1.27 2gjxC1 GLU 491 HG2 -0.14 0.04 -0.00 -0.04 2.34 2.20 2gjxC1 GLU 491 HG3 -0.13 0.02 0.03 -0.04 2.34 2.21 2gjxC1 TYR 492 H 0.13 0.12 -0.22 -0.55 8.29 7.76 2gjxC1 TYR 492 HA 0.11 0.23 0.75 -0.75 4.56 4.90 2gjxC1 TYR 492 HB2 0.06 0.04 0.05 -0.04 3.06 3.17 2gjxC1 TYR 492 HB3 0.04 0.01 0.14 -0.04 2.98 3.13 2gjxC1 TYR 492 HD2 0.07 0.02 -0.05 -0.04 7.15 7.15 2gjxC1 TYR 492 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 2gjxC1 VAL 493 H 0.12 0.33 -0.38 -0.55 8.24 7.76 2gjxC1 VAL 493 HA -0.02 0.14 0.88 -0.75 4.13 4.37 2gjxC1 VAL 493 HB 0.04 -0.05 -0.02 -0.04 2.12 2.06 2gjxC1 VAL 493 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 2gjxC1 VAL 493 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.69 2gjxC1 ASP 494 H -0.09 0.09 0.12 -0.55 8.40 7.97 2gjxC1 ASP 494 HA -0.02 0.27 0.35 -0.75 4.63 4.48 2gjxC1 ASP 494 HB2 -0.02 0.03 0.19 -0.04 2.71 2.87 2gjxC1 ASP 494 HB3 -0.39 0.18 -0.07 -0.04 2.70 2.38 2gjxC1 ALA 495 H -0.01 0.28 0.16 -0.55 8.40 8.28 2gjxC1 ALA 495 HA -0.02 0.07 0.34 -0.75 4.34 3.97 2gjxC1 ALA 495 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 2gjxC1 THR 496 H -0.03 -0.00 -0.45 -0.55 8.28 7.24 2gjxC1 THR 496 HA -0.01 0.17 0.47 -0.75 4.39 4.27 2gjxC1 THR 496 HB -0.01 0.07 0.02 -0.04 4.32 4.36 2gjxC1 THR 496 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2gjxC1 ASN 497 H -0.03 0.11 -0.04 -0.55 8.53 8.02 2gjxC1 ASN 497 HA 0.00 0.28 0.93 -0.75 4.76 5.22 2gjxC1 ASN 497 HB2 0.01 0.04 0.13 -0.04 2.88 3.01 2gjxC1 ASN 497 HB3 0.00 0.02 -0.12 -0.04 2.79 2.65 2gjxC1 ASN 497 HD21 0.03 0.54 0.22 -0.04 7.03 7.78 2gjxC1 ASN 497 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2gjxC1 LEU 498 H -0.02 0.28 0.04 -0.55 8.37 8.12 2gjxC1 LEU 498 HA -0.04 0.05 0.30 -0.75 4.35 3.91 2gjxC1 LEU 498 HB2 -0.04 0.11 -0.01 -0.04 1.64 1.66 2gjxC1 LEU 498 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 2gjxC1 LEU 498 HG -0.09 0.01 -0.09 -0.04 1.64 1.44 2gjxC1 LEU 498 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.64 2gjxC1 LEU 498 HD23 -0.04 0.01 -0.34 -0.04 0.89 0.48 2gjxC1 THR 499 H 0.02 0.11 -0.09 -0.55 8.28 7.77 2gjxC1 THR 499 HA 0.18 0.00 0.25 -0.75 4.39 4.07 2gjxC1 THR 499 HB 0.06 0.09 0.07 -0.04 4.32 4.50 2gjxC1 THR 499 HG23 0.18 0.03 -0.21 -0.04 1.22 1.17 2gjxC1 PRO 500 HA 0.06 0.15 0.62 -0.51 4.44 4.77 2gjxC1 PRO 500 HB2 0.02 0.01 0.02 -0.04 2.28 2.30 2gjxC1 PRO 500 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 2gjxC1 PRO 500 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2gjxC1 PRO 500 HG3 0.02 0.08 0.04 -0.04 2.03 2.14 2gjxC1 PRO 500 HD2 0.02 0.02 -0.50 -0.04 3.68 3.17 2gjxC1 PRO 500 HD3 0.03 -0.00 0.01 -0.04 3.65 3.65 2gjxC1 ARG 501 H -0.00 0.44 -0.19 -0.55 8.46 8.15 2gjxC1 ARG 501 HA 0.01 0.03 0.42 -0.75 4.34 4.04 2gjxC1 ARG 501 HB2 0.01 -0.05 0.11 -0.04 1.90 1.92 2gjxC1 ARG 501 HB3 -0.03 0.09 0.10 -0.04 1.80 1.92 2gjxC1 ARG 501 HG2 -0.03 -0.02 -0.18 -0.04 1.67 1.41 2gjxC1 ARG 501 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2gjxC1 ARG 501 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.07 2gjxC1 ARG 501 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 2gjxC1 LEU 502 H -0.12 0.38 -0.26 -0.55 8.37 7.83 2gjxC1 LEU 502 HA -0.37 0.02 0.50 -0.75 4.35 3.75 2gjxC1 LEU 502 HB2 -0.31 0.22 0.03 -0.04 1.64 1.54 2gjxC1 LEU 502 HB3 -1.02 0.01 -0.03 -0.04 1.64 0.57 2gjxC1 LEU 502 HG -0.43 -0.03 -0.08 -0.04 1.64 1.06 2gjxC1 LEU 502 HD13 -0.49 -0.01 -0.13 -0.04 0.93 0.26 2gjxC1 LEU 502 HD23 -1.02 -0.02 -0.04 -0.04 0.89 -0.23 2gjxC1 TRP 503 H -0.00 0.72 0.10 -0.55 7.97 8.24 2gjxC1 TRP 503 HA -0.05 -0.11 0.96 -0.75 4.62 4.67 2gjxC1 TRP 503 HB2 -0.07 0.07 -0.04 -0.04 3.23 3.15 2gjxC1 TRP 503 HB3 -0.08 0.03 0.00 -0.04 3.23 3.15 2gjxC1 TRP 503 HD1 -0.06 0.08 -0.04 -0.04 7.22 7.16 2gjxC1 TRP 503 HE1 -0.09 -0.04 -0.09 -0.04 10.20 9.93 2gjxC1 TRP 503 HE3 -0.00 -0.08 -0.12 -0.04 7.59 7.35 2gjxC1 TRP 503 HZ2 -0.19 0.01 -0.14 -0.04 7.44 7.09 2gjxC1 TRP 503 HZ3 0.10 0.05 -0.27 -0.04 7.13 6.96 2gjxC1 TRP 503 HH2 -0.36 0.03 -0.21 -0.04 7.19 6.61 2gjxC1 PRO 504 HA 0.31 0.03 0.31 -0.51 4.44 4.59 2gjxC1 PRO 504 HB2 -0.23 -0.01 0.15 -0.04 2.28 2.14 2gjxC1 PRO 504 HB3 -0.12 0.08 0.06 -0.04 2.02 2.00 2gjxC1 PRO 504 HG2 -0.24 -0.07 -0.07 -0.04 2.03 1.61 2gjxC1 PRO 504 HG3 -0.19 0.06 0.01 -0.04 2.03 1.87 2gjxC1 PRO 504 HD2 -0.01 0.04 0.03 -0.04 3.68 3.69 2gjxC1 PRO 504 HD3 -0.02 0.39 0.31 -0.04 3.65 4.29 2gjxC1 ARG 505 H 0.01 0.25 -0.24 -0.55 8.46 7.93 2gjxC1 ARG 505 HA 0.21 -0.00 0.45 -0.75 4.34 4.25 2gjxC1 ARG 505 HB2 -0.12 0.25 0.10 -0.04 1.90 2.09 2gjxC1 ARG 505 HB3 0.05 -0.07 -0.01 -0.04 1.80 1.72 2gjxC1 ARG 505 HG2 0.07 -0.06 -0.25 -0.04 1.67 1.39 2gjxC1 ARG 505 HG3 0.02 0.43 -0.09 -0.04 1.67 1.99 2gjxC1 ARG 505 HD2 0.30 -0.17 -0.06 -0.04 3.22 3.25 2gjxC1 ARG 505 HD3 0.17 0.03 -0.03 -0.04 3.22 3.35 2gjxC1 ALA 506 H -0.29 0.69 0.18 -0.55 8.40 8.42 2gjxC1 ALA 506 HA -0.12 0.03 0.41 -0.75 4.34 3.90 2gjxC1 ALA 506 HB3 -0.78 0.02 0.03 -0.04 1.41 0.64 2gjxC1 SER 507 H 0.27 0.10 -0.74 -0.55 8.46 7.55 2gjxC1 SER 507 HA 0.71 0.11 0.38 -0.75 4.49 4.94 2gjxC1 SER 507 HB2 0.02 0.23 0.03 -0.04 3.95 4.19 2gjxC1 SER 507 HB3 0.04 0.04 -0.03 -0.04 3.93 3.94 2gjxC1 ALA 508 H 0.40 0.40 -0.23 -0.55 8.40 8.42 2gjxC1 ALA 508 HA 1.00 0.03 0.40 -0.75 4.34 5.01 2gjxC1 ALA 508 HB3 0.74 0.01 0.03 -0.04 1.41 2.15 2gjxC1 VAL 509 H 0.20 0.15 -0.36 -0.55 8.24 7.68 2gjxC1 VAL 509 HA -0.32 0.15 0.49 -0.75 4.13 3.71 2gjxC1 VAL 509 HB -0.00 0.15 0.09 -0.04 2.12 2.31 2gjxC1 VAL 509 HG13 -1.19 -0.02 -0.09 -0.04 0.97 -0.37 2gjxC1 VAL 509 HG23 -0.47 -0.00 0.01 -0.04 0.95 0.45 2gjxC1 GLY 510 H 0.34 0.33 -0.24 -0.55 8.43 8.31 2gjxC1 GLY 510 HA2 -0.59 0.01 0.32 -0.51 4.01 3.25 2gjxC1 GLY 510 HA3 0.10 0.11 0.31 -0.51 4.01 4.02 2gjxC1 GLU 511 H 0.13 0.51 -0.01 -0.55 8.60 8.69 2gjxC1 GLU 511 HA -0.20 0.02 0.52 -0.75 4.29 3.87 2gjxC1 GLU 511 HB2 -1.38 -0.04 0.14 -0.04 2.09 0.77 2gjxC1 GLU 511 HB3 -0.26 0.09 0.13 -0.04 1.99 1.92 2gjxC1 GLU 511 HG2 -0.16 0.13 -0.16 -0.04 2.34 2.12 2gjxC1 GLU 511 HG3 -0.28 -0.07 0.13 -0.04 2.34 2.08 2gjxC1 ARG 512 H 0.03 0.32 -0.29 -0.55 8.46 7.97 2gjxC1 ARG 512 HA -0.01 0.09 0.44 -0.75 4.34 4.11 2gjxC1 ARG 512 HB2 0.01 0.06 0.22 -0.04 1.90 2.15 2gjxC1 ARG 512 HB3 0.06 0.01 0.17 -0.04 1.80 2.01 2gjxC1 ARG 512 HG2 0.41 0.06 0.12 -0.04 1.67 2.23 2gjxC1 ARG 512 HG3 0.32 -0.12 -0.08 -0.04 1.67 1.75 2gjxC1 ARG 512 HD2 0.17 -0.07 0.17 -0.04 3.22 3.45 2gjxC1 ARG 512 HD3 0.09 -0.01 0.16 -0.04 3.22 3.42 2gjxC1 LEU 513 H -0.01 0.40 -0.27 -0.55 8.37 7.95 2gjxC1 LEU 513 HA 0.41 0.04 0.61 -0.75 4.35 4.66 2gjxC1 LEU 513 HB2 -0.11 0.15 0.13 -0.04 1.64 1.77 2gjxC1 LEU 513 HB3 0.10 -0.06 0.10 -0.04 1.64 1.74 2gjxC1 LEU 513 HG -0.28 0.10 0.01 -0.04 1.64 1.44 2gjxC1 LEU 513 HD13 -0.15 -0.04 -0.01 -0.04 0.93 0.70 2gjxC1 LEU 513 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 2gjxC1 TRP 514 H 0.16 0.19 -0.30 -0.55 7.97 7.47 2gjxC1 TRP 514 HA -0.03 -0.06 1.04 -0.75 4.62 4.81 2gjxC1 TRP 514 HB2 -0.12 0.11 0.05 -0.04 3.23 3.23 2gjxC1 TRP 514 HB3 -0.14 -0.05 0.17 -0.04 3.23 3.16 2gjxC1 TRP 514 HD1 -0.09 0.08 -0.45 -0.04 7.22 6.72 2gjxC1 TRP 514 HE1 -0.01 -0.20 -0.25 -0.04 10.20 9.70 2gjxC1 TRP 514 HE3 -0.04 0.13 0.04 -0.04 7.59 7.68 2gjxC1 TRP 514 HZ2 0.20 -0.10 -0.24 -0.04 7.44 7.26 2gjxC1 TRP 514 HZ3 0.04 0.06 0.02 -0.04 7.13 7.21 2gjxC1 TRP 514 HH2 0.16 0.04 -0.05 -0.04 7.19 7.30 2gjxC1 SER 515 H 0.17 0.45 0.26 -0.55 8.46 8.80 2gjxC1 SER 515 HA 0.10 0.01 0.45 -0.75 4.49 4.29 2gjxC1 SER 515 HB2 -0.01 0.12 0.11 -0.04 3.95 4.12 2gjxC1 SER 515 HB3 0.02 -0.12 0.15 -0.04 3.93 3.92 2gjxC1 SER 516 H -0.02 0.06 0.15 -0.55 8.46 8.11 2gjxC1 SER 516 HA -0.09 0.15 0.46 -0.75 4.49 4.25 2gjxC1 SER 516 HB2 -0.05 -0.15 0.13 -0.04 3.95 3.85 2gjxC1 SER 516 HB3 -0.07 0.08 0.15 -0.04 3.93 4.05 2gjxC1 LYS 517 H -0.04 0.10 0.17 -0.55 8.42 8.09 2gjxC1 LYS 517 HA 0.02 0.23 0.36 -0.75 4.32 4.18 2gjxC1 LYS 517 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 2gjxC1 LYS 517 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 2gjxC1 LYS 517 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 2gjxC1 LYS 517 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 2gjxC1 LYS 517 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 2gjxC1 LYS 517 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2gjxC1 LYS 517 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 2gjxC1 LYS 517 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2gjxC1 ASP 518 H -0.00 0.03 -0.18 -0.55 8.40 7.70 2gjxC1 ASP 518 HA 0.02 0.11 0.32 -0.75 4.63 4.32 2gjxC1 ASP 518 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 2gjxC1 ASP 518 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 2gjxC1 VAL 519 H 0.01 0.45 -0.62 -0.55 8.24 7.53 2gjxC1 VAL 519 HA 0.06 -0.06 0.66 -0.75 4.13 4.03 2gjxC1 VAL 519 HB 0.01 0.24 0.11 -0.04 2.12 2.44 2gjxC1 VAL 519 HG13 0.09 -0.03 -0.09 -0.04 0.97 0.90 2gjxC1 VAL 519 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.89 2gjxC1 ARG 520 H 0.10 -0.03 0.19 -0.55 8.46 8.17 2gjxC1 ARG 520 HA 0.20 0.33 0.88 -0.75 4.34 4.99 2gjxC1 ARG 520 HB2 0.07 -0.00 -0.06 -0.04 1.90 1.87 2gjxC1 ARG 520 HB3 0.10 -0.10 -0.05 -0.04 1.80 1.71 2gjxC1 ARG 520 HG2 0.04 0.22 -0.54 -0.04 1.67 1.36 2gjxC1 ARG 520 HG3 0.05 -0.08 -0.13 -0.04 1.67 1.46 2gjxC1 ARG 520 HD2 0.07 -0.13 -0.03 -0.04 3.22 3.08 2gjxC1 ARG 520 HD3 0.08 0.05 0.03 -0.04 3.22 3.34 2gjxC1 ASP 521 H 0.13 0.03 0.14 -0.55 8.40 8.15 2gjxC1 ASP 521 HA 0.11 0.00 0.43 -0.75 4.63 4.41 2gjxC1 ASP 521 HB2 0.09 0.10 0.19 -0.04 2.71 3.04 2gjxC1 ASP 521 HB3 0.12 0.04 0.16 -0.04 2.70 2.98 2gjxC1 MET 522 H 0.10 0.13 0.28 -0.55 8.47 8.43 2gjxC1 MET 522 HA 0.13 0.22 0.57 -0.75 4.52 4.68 2gjxC1 MET 522 HB2 0.04 -0.06 0.15 -0.04 2.15 2.24 2gjxC1 MET 522 HB3 0.01 -0.01 0.07 -0.04 2.03 2.06 2gjxC1 MET 522 HG2 0.10 0.08 0.12 -0.04 2.63 2.89 2gjxC1 MET 522 HG3 0.02 -0.02 0.06 -0.04 2.56 2.58 2gjxC1 MET 522 HE3 -0.24 -0.03 0.05 -0.04 2.10 1.83 2gjxC1 ASP 523 H 0.08 0.08 0.02 -0.55 8.40 8.04 2gjxC1 ASP 523 HA 0.11 0.13 0.55 -0.75 4.63 4.67 2gjxC1 ASP 523 HB2 0.06 -0.03 0.10 -0.04 2.71 2.80 2gjxC1 ASP 523 HB3 0.06 0.07 -0.00 -0.04 2.70 2.79 2gjxC1 ASP 524 H 0.12 0.05 -0.29 -0.55 8.40 7.74 2gjxC1 ASP 524 HA 0.11 0.10 0.48 -0.75 4.63 4.58 2gjxC1 ASP 524 HB2 0.09 -0.06 0.06 -0.04 2.71 2.76 2gjxC1 ASP 524 HB3 0.13 0.12 -0.00 -0.04 2.70 2.90 2gjxC1 ALA 525 H 0.18 0.23 -0.38 -0.55 8.40 7.88 2gjxC1 ALA 525 HA 0.32 0.11 0.38 -0.75 4.34 4.39 2gjxC1 ALA 525 HB3 0.08 0.07 0.05 -0.04 1.41 1.57 2gjxC1 TYR 526 H 0.36 0.38 -0.21 -0.55 8.29 8.28 2gjxC1 TYR 526 HA -0.05 0.03 0.40 -0.75 4.56 4.20 2gjxC1 TYR 526 HB2 0.31 0.02 0.12 -0.04 3.06 3.47 2gjxC1 TYR 526 HB3 0.11 0.09 0.15 -0.04 2.98 3.30 2gjxC1 TYR 526 HD2 0.18 0.02 -0.09 -0.04 7.15 7.22 2gjxC1 TYR 526 HE2 0.06 0.00 -0.07 -0.04 6.85 6.80 2gjxC1 ASP 527 H 0.18 0.34 -0.27 -0.55 8.40 8.10 2gjxC1 ASP 527 HA -0.05 0.02 0.43 -0.75 4.63 4.27 2gjxC1 ASP 527 HB2 0.12 0.03 0.14 -0.04 2.71 2.96 2gjxC1 ASP 527 HB3 0.07 0.09 0.14 -0.04 2.70 2.96 2gjxC1 ARG 528 H 0.07 0.59 -0.10 -0.55 8.46 8.47 2gjxC1 ARG 528 HA 0.01 0.05 0.42 -0.75 4.34 4.06 2gjxC1 ARG 528 HB2 0.30 0.06 0.07 -0.04 1.90 2.29 2gjxC1 ARG 528 HB3 0.29 0.11 -0.02 -0.04 1.80 2.14 2gjxC1 ARG 528 HG2 0.07 -0.02 0.04 -0.04 1.67 1.71 2gjxC1 ARG 528 HG3 0.10 -0.02 0.06 -0.04 1.67 1.77 2gjxC1 ARG 528 HD2 0.11 0.20 0.06 -0.04 3.22 3.55 2gjxC1 ARG 528 HD3 0.07 -0.05 0.03 -0.04 3.22 3.23 2gjxC1 LEU 529 H -0.26 0.27 -0.50 -0.55 8.37 7.33 2gjxC1 LEU 529 HA -0.79 0.18 0.70 -0.75 4.35 3.68 2gjxC1 LEU 529 HB2 -0.96 0.13 0.03 -0.04 1.64 0.79 2gjxC1 LEU 529 HB3 -0.87 -0.02 0.06 -0.04 1.64 0.76 2gjxC1 LEU 529 HG -0.84 -0.06 -0.09 -0.04 1.64 0.61 2gjxC1 LEU 529 HD13 -1.65 0.00 -0.01 -0.04 0.93 -0.77 2gjxC1 LEU 529 HD23 -1.27 0.01 -0.07 -0.04 0.89 -0.48 2gjxC1 THR 530 H -0.44 0.48 -0.00 -0.55 8.28 7.77 2gjxC1 THR 530 HA -0.37 0.04 0.54 -0.75 4.39 3.85 2gjxC1 THR 530 HB -0.29 -0.02 0.04 -0.04 4.32 4.01 2gjxC1 THR 530 HG23 -0.71 0.01 0.08 -0.04 1.22 0.57 2gjxC1 ARG 531 H -0.21 0.39 -0.10 -0.55 8.46 7.99 2gjxC1 ARG 531 HA -0.17 0.03 0.47 -0.75 4.34 3.92 2gjxC1 ARG 531 HB2 -0.09 0.10 0.05 -0.04 1.90 1.91 2gjxC1 ARG 531 HB3 -0.10 0.04 0.04 -0.04 1.80 1.74 2gjxC1 ARG 531 HG2 -0.12 -0.02 0.04 -0.04 1.67 1.52 2gjxC1 ARG 531 HG3 -0.14 -0.10 0.06 -0.04 1.67 1.45 2gjxC1 ARG 531 HD2 -0.08 -0.09 0.01 -0.04 3.22 3.01 2gjxC1 ARG 531 HD3 -0.08 0.31 0.02 -0.04 3.22 3.43 2gjxC1 HIS 532 H -0.15 0.13 -0.61 -0.55 8.41 7.24 2gjxC1 HIS 532 HA -0.18 0.16 0.61 -0.75 4.63 4.47 2gjxC1 HIS 532 HB2 -0.14 0.19 0.05 -0.04 3.26 3.32 2gjxC1 HIS 532 HB3 -0.48 -0.00 0.10 -0.04 3.20 2.78 2gjxC1 HIS 532 HD2 -0.70 -0.08 -0.12 -0.04 6.97 6.03 2gjxC1 HIS 532 HE1 0.02 0.21 0.02 -0.04 7.75 7.96 2gjxC1 ARG 533 H -0.28 0.28 -0.36 -0.55 8.46 7.55 2gjxC1 ARG 533 HA -0.32 0.03 0.51 -0.75 4.34 3.81 2gjxC1 ARG 533 HB2 -0.32 0.09 0.15 -0.04 1.90 1.78 2gjxC1 ARG 533 HB3 -0.26 0.08 0.23 -0.04 1.80 1.81 2gjxC1 ARG 533 HG2 -0.16 -0.05 -0.07 -0.04 1.67 1.35 2gjxC1 ARG 533 HG3 -0.18 0.04 -0.07 -0.04 1.67 1.43 2gjxC1 ARG 533 HD2 -0.16 -0.09 -0.13 -0.04 3.22 2.81 2gjxC1 ARG 533 HD3 -0.15 -0.03 -0.64 -0.04 3.22 2.36 2gjxC1 CYS 534 H -0.22 0.43 -0.15 -0.55 8.50 8.02 2gjxC1 CYS 534 HA -0.16 0.03 0.47 -0.75 4.58 4.16 2gjxC1 CYS 534 HB2 -0.17 0.17 0.13 -0.04 2.97 3.06 2gjxC1 CYS 534 HB3 -0.15 -0.11 0.07 -0.04 2.97 2.74 2gjxC1 ARG 535 H -0.25 0.23 -0.52 -0.55 8.46 7.37 2gjxC1 ARG 535 HA -0.19 0.02 0.41 -0.75 4.34 3.83 2gjxC1 ARG 535 HB2 -0.17 0.09 0.17 -0.04 1.90 1.95 2gjxC1 ARG 535 HB3 -0.36 0.17 0.16 -0.04 1.80 1.73 2gjxC1 ARG 535 HG2 -0.37 -0.01 -0.15 -0.04 1.67 1.10 2gjxC1 ARG 535 HG3 -0.22 -0.05 0.05 -0.04 1.67 1.41 2gjxC1 ARG 535 HD2 -0.11 0.05 -0.01 -0.04 3.22 3.11 2gjxC1 ARG 535 HD3 -0.08 0.01 0.06 -0.04 3.22 3.17 2gjxC1 MET 536 H -0.41 0.40 -0.20 -0.55 8.47 7.71 2gjxC1 MET 536 HA -0.50 0.08 0.42 -0.75 4.52 3.77 2gjxC1 MET 536 HB2 -0.29 0.13 0.12 -0.04 2.15 2.06 2gjxC1 MET 536 HB3 -0.31 -0.11 -0.01 -0.04 2.03 1.56 2gjxC1 MET 536 HG2 -0.51 0.02 0.01 -0.04 2.63 2.11 2gjxC1 MET 536 HG3 -0.66 0.31 0.11 -0.04 2.56 2.28 2gjxC1 MET 536 HE3 -0.13 0.01 -0.09 -0.04 2.10 1.85 2gjxC1 VAL 537 H -0.20 0.34 -0.29 -0.55 8.24 7.54 2gjxC1 VAL 537 HA -0.11 0.11 0.40 -0.75 4.13 3.78 2gjxC1 VAL 537 HB -0.12 0.14 0.16 -0.04 2.12 2.26 2gjxC1 VAL 537 HG13 -0.06 -0.04 -0.12 -0.04 0.97 0.71 2gjxC1 VAL 537 HG23 -0.10 0.03 0.10 -0.04 0.95 0.94 2gjxC1 GLU 538 H -0.15 0.48 -0.18 -0.55 8.60 8.20 2gjxC1 GLU 538 HA -0.07 -0.06 0.42 -0.75 4.29 3.84 2gjxC1 GLU 538 HB2 -0.13 0.26 0.13 -0.04 2.09 2.30 2gjxC1 GLU 538 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.89 2gjxC1 GLU 538 HG2 -0.12 0.49 0.13 -0.04 2.34 2.80 2gjxC1 GLU 538 HG3 -0.10 -0.02 -0.00 -0.04 2.34 2.18 2gjxC1 ARG 539 H -0.20 0.35 -0.52 -0.55 8.46 7.54 2gjxC1 ARG 539 HA -0.00 0.11 0.67 -0.75 4.34 4.36 2gjxC1 ARG 539 HB2 -0.48 0.03 0.11 -0.04 1.90 1.52 2gjxC1 ARG 539 HB3 -0.15 -0.08 0.15 -0.04 1.80 1.68 2gjxC1 ARG 539 HG2 -0.04 -0.03 -0.05 -0.04 1.67 1.50 2gjxC1 ARG 539 HG3 -0.30 0.17 -0.01 -0.04 1.67 1.49 2gjxC1 ARG 539 HD2 -1.33 -0.03 -0.05 -0.04 3.22 1.77 2gjxC1 ARG 539 HD3 -1.32 -0.06 -0.01 -0.04 3.22 1.79 2gjxC1 GLY 540 H -0.06 0.43 -0.54 -0.55 8.43 7.72 2gjxC1 GLY 540 HA2 -0.02 -0.02 0.23 -0.51 4.01 3.69 2gjxC1 GLY 540 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2gjxC1 ILE 541 H -0.10 0.69 -0.10 -0.55 8.25 8.18 2gjxC1 ILE 541 HA -0.05 0.08 0.84 -0.75 4.18 4.29 2gjxC1 ILE 541 HB -0.21 -0.01 -0.10 -0.04 1.89 1.53 2gjxC1 ILE 541 HG12 -0.02 0.17 -0.30 -0.04 1.49 1.30 2gjxC1 ILE 541 HG13 -0.07 -0.02 -0.10 -0.04 1.21 0.97 2gjxC1 ILE 541 HG23 -0.29 -0.04 -0.27 -0.04 0.93 0.29 2gjxC1 ILE 541 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.68 2gjxC1 ALA 542 H -0.01 0.14 -0.04 -0.55 8.40 7.95 2gjxC1 ALA 542 HA -0.02 0.14 0.38 -0.75 4.34 4.08 2gjxC1 ALA 542 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2gjxC1 ALA 543 H -0.04 0.45 0.04 -0.55 8.40 8.30 2gjxC1 ALA 543 HA 0.10 0.19 0.57 -0.75 4.34 4.44 2gjxC1 ALA 543 HB3 -0.01 -0.01 -0.20 -0.04 1.41 1.15 2gjxC1 GLN 544 H 0.04 0.55 0.36 -0.55 8.47 8.87 2gjxC1 GLN 544 HA 0.00 0.01 0.42 -0.75 4.36 4.04 2gjxC1 GLN 544 HB2 0.02 -0.06 0.09 -0.04 2.15 2.16 2gjxC1 GLN 544 HB3 0.03 -0.08 0.13 -0.04 2.02 2.05 2gjxC1 GLN 544 HG2 0.03 0.31 0.20 -0.04 2.40 2.90 2gjxC1 GLN 544 HG3 0.03 -0.02 -0.18 -0.04 2.39 2.18 2gjxC1 GLN 544 HE21 0.07 -0.09 -0.01 -0.04 6.97 6.90 2gjxC1 GLN 544 HE22 0.07 -0.08 -0.09 -0.04 7.69 7.55 2gjxC1 PRO 545 HA -0.07 0.07 0.41 -0.51 4.44 4.34 2gjxC1 PRO 545 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.19 2gjxC1 PRO 545 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 2gjxC1 PRO 545 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.95 2gjxC1 PRO 545 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2gjxC1 PRO 545 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2gjxC1 PRO 545 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 2gjxC1 LEU 546 H -0.08 0.11 0.15 -0.55 8.37 8.00 2gjxC1 LEU 546 HA 0.05 0.13 0.59 -0.75 4.35 4.37 2gjxC1 LEU 546 HB2 -0.13 -0.02 0.10 -0.04 1.64 1.55 2gjxC1 LEU 546 HB3 0.05 -0.06 0.00 -0.04 1.64 1.59 2gjxC1 LEU 546 HG -0.34 0.07 -0.01 -0.04 1.64 1.31 2gjxC1 LEU 546 HD13 -0.76 -0.01 -0.10 -0.04 0.93 0.01 2gjxC1 LEU 546 HD23 -0.67 0.01 -0.08 -0.04 0.89 0.11 2gjxC1 TYR 547 H 0.12 0.23 0.06 -0.55 8.29 8.14 2gjxC1 TYR 547 HA 0.08 0.10 0.45 -0.75 4.56 4.42 2gjxC1 TYR 547 HB2 0.27 0.04 -0.26 -0.04 3.06 3.07 2gjxC1 TYR 547 HB3 0.25 0.07 -0.06 -0.04 2.98 3.20 2gjxC1 TYR 547 HD2 0.10 0.12 0.08 -0.04 7.15 7.40 2gjxC1 TYR 547 HE2 0.04 -0.00 0.04 -0.04 6.85 6.88 2gjxC1 ALA 548 H -1.14 0.07 0.11 -0.55 8.40 6.90 2gjxC1 ALA 548 HA -0.13 0.05 0.42 -0.75 4.34 3.93 2gjxC1 ALA 548 HB3 -0.29 0.00 0.10 -0.04 1.41 1.18 2gjxC1 GLY 549 H 0.01 0.24 0.25 -0.55 8.43 8.38 2gjxC1 GLY 549 HA2 0.14 -0.00 0.29 -0.51 4.01 3.93 2gjxC1 GLY 549 HA3 0.08 0.13 0.61 -0.51 4.01 4.32 2gjxC1 TYR 550 H 0.03 0.32 0.21 -0.55 8.29 8.30 2gjxC1 TYR 550 HA -0.04 0.08 0.56 -0.75 4.56 4.41 2gjxC1 TYR 550 HB2 -0.03 0.02 0.16 -0.04 3.06 3.17 2gjxC1 TYR 550 HB3 -0.02 0.02 -0.24 -0.04 2.98 2.70 2gjxC1 TYR 550 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 2gjxC1 TYR 550 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 2gjxC1 CYS 551 H 0.03 0.13 0.17 -0.55 8.50 8.28 2gjxC1 CYS 551 HA -0.29 0.22 0.91 -0.75 4.58 4.66 2gjxC1 CYS 551 HB2 -0.07 -0.00 0.04 -0.04 2.97 2.90 2gjxC1 CYS 551 HB3 -0.12 -0.01 0.12 -0.04 2.97 2.92 2gjxC1 ASN 552 H -0.14 0.12 0.05 -0.55 8.53 8.01 2gjxC1 ASN 552 HA -0.06 0.11 0.19 -0.75 4.76 4.24 2gjxC1 ASN 552 HB2 0.06 0.35 0.47 -0.04 2.88 3.72 2gjxC1 ASN 552 HB3 0.02 -0.01 0.11 -0.04 2.79 2.86 2gjxC1 ASN 552 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.93 2gjxC1 ASN 552 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69