============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 11 0.840 22.257 50.469 77.032 -99.200 -91.000 PHE 28 1.000 30.127 53.098 71.405 -99.200 -91.000 TYR 34 0.840 26.172 52.712 75.180 -99.200 -91.000 PHE 38 1.000 24.133 59.458 71.827 -99.200 -91.000 PHE 64 1.000 36.827 46.955 65.551 -99.200 -91.000 TYR 65 0.840 30.050 49.773 66.718 -99.200 -91.000 HIS 117 0.900 41.148 63.783 72.563 -99.200 -91.000 PHE 126 1.000 32.334 54.363 66.604 -99.200 -91.000 PHE 130 1.000 22.506 66.008 65.648 -99.200 -91.000 PHE 147 1.000 22.087 62.232 80.217 -99.200 -91.000 TYR 156 0.840 16.211 49.647 67.517 -99.200 -91.000 PHE 174 1.000 18.953 51.445 49.314 -99.200 -91.000 PHE 180 1.000 2.867 59.177 46.124 -99.200 -91.000 PHE 183 1.000 17.103 56.075 53.647 -99.200 -91.000 TYR 194 0.840 38.509 70.199 53.571 -99.200 -91.000 PHE 202 1.000 43.872 78.601 52.859 -99.200 -91.000 PHE 204 1.000 43.830 75.475 46.974 -99.200 -91.000 HIS 225 0.900 49.618 55.358 60.588 -99.200 -91.000 TYR 231 0.840 39.688 64.858 53.570 -99.200 -91.000 PHE 256 1.000 42.887 56.474 64.231 -99.200 -91.000 HIS 259 0.900 52.607 54.870 66.366 -99.200 -91.000 HIS 260 0.900 47.377 56.946 73.038 -99.200 -91.000 TYR 267 0.840 49.275 60.997 74.206 -99.200 -91.000 HIS 280 0.900 61.671 67.130 55.758 -99.200 -91.000 PHE 282 1.000 54.319 74.111 57.825 -99.200 -91.000 PHE 286 1.000 47.372 67.614 58.742 -99.200 -91.000 HIS 299 0.900 67.991 73.211 61.825 -99.200 -91.000 PHE 301 1.000 60.469 77.835 66.205 -99.200 -91.000 PHE 302 1.000 54.954 72.516 69.871 -99.200 -91.000 PHE 317 1.000 43.707 92.188 57.199 -99.200 -91.000 TYR 321 0.840 36.477 83.415 54.476 -99.200 -91.000 PHE 322 1.000 40.426 85.119 57.737 -99.200 -91.000 PHE 330 1.000 41.858 88.743 65.179 -99.200 -91.000 TYR 352 0.840 33.676 88.622 71.005 -99.200 -91.000 TRP 358 1.040 36.879 74.472 67.932 -99.200 -91.000 TRP6 358 1.020 36.713 76.022 66.175 -99.200 -91.000 PHE 360 1.000 27.768 77.022 74.373 -99.200 -91.000 PHE 361 1.000 36.270 79.344 69.656 -99.200 -91.000 PHE 378 1.000 48.716 70.534 70.276 -99.200 -91.000 HIS 384 0.900 37.039 77.398 56.876 -99.200 -91.000 TRP 392 1.040 41.187 77.852 57.317 -99.200 -91.000 TRP6 392 1.020 42.071 78.785 59.298 -99.200 -91.000 TRP 397 1.040 50.943 78.458 60.668 -99.200 -91.000 TRP6 397 1.020 52.807 79.757 61.373 -99.200 -91.000 HIS 415 0.900 53.092 87.396 66.703 -99.200 -91.000 TRP 416 1.040 57.817 84.550 70.293 -99.200 -91.000 TRP6 416 1.020 59.571 82.978 70.071 -99.200 -91.000 HIS 417 0.900 63.275 89.766 69.073 -99.200 -91.000 PHE 419 1.000 52.123 91.937 68.147 -99.200 -91.000 PHE 423 1.000 58.604 82.238 77.681 -99.200 -91.000 PHE 424 1.000 48.973 77.078 77.077 -99.200 -91.000 TYR 427 0.840 55.605 69.507 83.659 -99.200 -91.000 TYR 429 0.840 50.904 68.201 88.965 -99.200 -91.000 PHE 449 1.000 36.992 89.036 98.797 -99.200 -91.000 PHE 453 1.000 47.081 90.273 102.240 -99.200 -91.000 PHE 458 1.000 57.388 88.264 94.075 -99.200 -91.000 TYR 465 0.840 58.386 89.219 86.334 -99.200 -91.000 PHE 473 1.000 35.567 81.461 81.604 -99.200 -91.000 TYR 475 0.840 31.034 82.244 76.918 -99.200 -91.000 HIS 476 0.900 26.948 84.565 82.975 -99.200 -91.000 PHE 493 1.000 52.233 88.850 87.169 -99.200 -91.000 PHE 501 1.000 46.219 77.778 90.934 -99.200 -91.000 TYR 516 0.840 44.464 73.473 80.222 -99.200 -91.000 TYR 520 0.840 52.828 90.094 77.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4gA1 VAL 1 HA 0.02 -0.13 0.24 -0.75 4.13 3.51 1c4gA1 VAL 1 HB -0.02 -0.00 -0.14 -0.04 2.12 1.92 1c4gA1 VAL 1 HG13 0.04 0.01 0.07 -0.04 0.97 1.05 1c4gA1 VAL 1 HG23 0.05 0.04 -0.15 -0.04 0.95 0.86 1c4gA1 LYS 2 H -0.00 0.02 0.08 -0.55 8.42 7.96 1c4gA1 LYS 2 HA -0.00 0.08 0.54 -0.75 4.32 4.19 1c4gA1 LYS 2 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.76 1c4gA1 LYS 2 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1c4gA1 LYS 2 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1c4gA1 LYS 2 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1c4gA1 LYS 2 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1c4gA1 LYS 2 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1c4gA1 LYS 2 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1c4gA1 LYS 2 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1c4gA1 ILE 3 H -0.01 0.16 0.20 -0.55 8.25 8.04 1c4gA1 ILE 3 HA -0.03 0.23 0.83 -0.75 4.18 4.45 1c4gA1 ILE 3 HB -0.02 -0.04 0.12 -0.04 1.89 1.92 1c4gA1 ILE 3 HG12 -0.05 0.04 -0.16 -0.04 1.49 1.29 1c4gA1 ILE 3 HG13 -0.02 -0.07 -0.25 -0.04 1.21 0.83 1c4gA1 ILE 3 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.72 1c4gA1 ILE 3 HD13 -0.02 0.05 -0.10 -0.04 0.88 0.77 1c4gA1 VAL 4 H -0.04 0.81 0.33 -0.55 8.24 8.79 1c4gA1 VAL 4 HA -0.04 0.14 0.92 -0.75 4.13 4.40 1c4gA1 VAL 4 HB -0.03 -0.01 -0.13 -0.04 2.12 1.91 1c4gA1 VAL 4 HG13 -0.05 0.02 0.07 -0.04 0.97 0.97 1c4gA1 VAL 4 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 1c4gA1 THR 5 H -0.06 0.17 0.08 -0.55 8.28 7.92 1c4gA1 THR 5 HA -0.12 0.17 0.86 -0.75 4.39 4.55 1c4gA1 THR 5 HB -0.05 0.03 0.00 -0.04 4.32 4.26 1c4gA1 THR 5 HG23 -0.05 -0.01 0.10 -0.04 1.22 1.22 1c4gA1 VAL 6 H -0.38 0.51 0.27 -0.55 8.24 8.09 1c4gA1 VAL 6 HA -0.20 0.05 0.72 -0.75 4.13 3.95 1c4gA1 VAL 6 HB -1.04 0.06 0.16 -0.04 2.12 1.27 1c4gA1 VAL 6 HG13 -0.21 -0.01 -0.16 -0.04 0.97 0.55 1c4gA1 VAL 6 HG23 -0.15 -0.01 -0.06 -0.04 0.95 0.69 1c4gA1 LYS 7 H -0.11 0.14 0.21 -0.55 8.42 8.11 1c4gA1 LYS 7 HA -0.06 0.01 0.71 -0.75 4.32 4.22 1c4gA1 LYS 7 HB2 -0.04 -0.07 0.16 -0.04 1.87 1.88 1c4gA1 LYS 7 HB3 -0.02 0.14 0.10 -0.04 1.79 1.97 1c4gA1 LYS 7 HG2 -0.06 0.02 0.06 -0.04 1.46 1.44 1c4gA1 LYS 7 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 1c4gA1 LYS 7 HD2 -0.02 0.06 0.00 -0.04 1.69 1.70 1c4gA1 LYS 7 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 1c4gA1 LYS 7 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1c4gA1 LYS 7 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1c4gA1 THR 8 H 0.04 0.53 0.26 -0.55 8.28 8.55 1c4gA1 THR 8 HA 0.09 0.13 0.76 -0.75 4.39 4.62 1c4gA1 THR 8 HB 0.32 0.02 -0.28 -0.04 4.32 4.33 1c4gA1 THR 8 HG23 0.20 -0.03 -0.42 -0.04 1.22 0.93 1c4gA1 LYS 9 H 0.11 0.23 0.10 -0.55 8.42 8.31 1c4gA1 LYS 9 HA 0.02 0.21 0.95 -0.75 4.32 4.74 1c4gA1 LYS 9 HB2 -0.04 0.00 0.08 -0.04 1.87 1.88 1c4gA1 LYS 9 HB3 -0.00 -0.01 -0.12 -0.04 1.79 1.62 1c4gA1 LYS 9 HG2 -0.04 0.04 0.15 -0.04 1.46 1.56 1c4gA1 LYS 9 HG3 -0.10 -0.01 0.00 -0.04 1.46 1.31 1c4gA1 LYS 9 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 1c4gA1 LYS 9 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 1c4gA1 LYS 9 HE2 0.08 -0.07 0.05 -0.04 2.99 3.00 1c4gA1 LYS 9 HE3 0.09 0.09 0.09 -0.04 2.99 3.22 1c4gA1 ALA 10 H 0.01 0.19 0.13 -0.55 8.40 8.18 1c4gA1 ALA 10 HA 0.11 0.00 0.30 -0.75 4.34 4.00 1c4gA1 ALA 10 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1c4gA1 TYR 11 H 0.16 0.35 0.22 -0.55 8.29 8.48 1c4gA1 TYR 11 HA -0.01 0.20 0.89 -0.75 4.56 4.89 1c4gA1 TYR 11 HB2 -0.19 0.01 0.04 -0.04 3.06 2.88 1c4gA1 TYR 11 HB3 -0.15 -0.15 -0.05 -0.04 2.98 2.58 1c4gA1 TYR 11 HD2 0.00 -0.06 -0.13 -0.04 7.15 6.93 1c4gA1 TYR 11 HE2 0.12 0.03 -0.11 -0.04 6.85 6.84 1c4gA1 PRO 12 HA 0.12 0.20 0.63 -0.51 4.44 4.88 1c4gA1 PRO 12 HB2 0.11 0.02 0.00 -0.04 2.28 2.37 1c4gA1 PRO 12 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 1c4gA1 PRO 12 HG2 0.10 -0.03 0.13 -0.04 2.03 2.18 1c4gA1 PRO 12 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 1c4gA1 PRO 12 HD2 0.19 0.03 0.21 -0.04 3.68 4.06 1c4gA1 PRO 12 HD3 -0.02 0.25 0.20 -0.04 3.65 4.04 1c4gA1 ASP 13 H 0.17 0.14 0.06 -0.55 8.40 8.22 1c4gA1 ASP 13 HA 0.13 0.11 0.32 -0.75 4.63 4.44 1c4gA1 ASP 13 HB2 0.10 -0.01 0.18 -0.04 2.71 2.94 1c4gA1 ASP 13 HB3 0.12 0.00 0.12 -0.04 2.70 2.89 1c4gA1 GLN 14 H 0.17 0.26 -0.83 -0.55 8.47 7.52 1c4gA1 GLN 14 HA -0.03 0.06 0.39 -0.75 4.36 4.02 1c4gA1 GLN 14 HB2 0.05 0.05 -0.07 -0.04 2.15 2.14 1c4gA1 GLN 14 HB3 0.30 0.04 0.15 -0.04 2.02 2.47 1c4gA1 GLN 14 HG2 -0.13 -0.04 -0.04 -0.04 2.40 2.15 1c4gA1 GLN 14 HG3 -0.87 -0.05 -0.13 -0.04 2.39 1.29 1c4gA1 GLN 14 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 1c4gA1 GLN 14 HE22 0.11 0.05 -0.01 -0.04 7.69 7.80 1c4gA1 LYS 15 H -0.11 0.37 -0.34 -0.55 8.42 7.79 1c4gA1 LYS 15 HA -0.27 0.22 0.87 -0.75 4.32 4.38 1c4gA1 LYS 15 HB2 -1.98 0.03 -0.07 -0.04 1.87 -0.19 1c4gA1 LYS 15 HB3 -0.48 -0.05 0.02 -0.04 1.79 1.24 1c4gA1 LYS 15 HG2 -0.39 0.18 -0.15 -0.04 1.46 1.06 1c4gA1 LYS 15 HG3 -1.32 -0.04 -0.01 -0.04 1.46 0.04 1c4gA1 LYS 15 HD2 -0.35 -0.04 -0.05 -0.04 1.69 1.20 1c4gA1 LYS 15 HD3 -0.20 -0.02 -0.14 -0.04 1.68 1.27 1c4gA1 LYS 15 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.79 1c4gA1 LYS 15 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.86 1c4gA1 PRO 16 HA -0.01 0.01 0.24 -0.51 4.44 4.17 1c4gA1 PRO 16 HB2 0.07 0.05 -0.11 -0.04 2.28 2.25 1c4gA1 PRO 16 HB3 0.13 -0.15 -0.15 -0.04 2.02 1.81 1c4gA1 PRO 16 HG2 0.16 0.00 0.03 -0.04 2.03 2.18 1c4gA1 PRO 16 HG3 0.43 0.06 0.02 -0.04 2.03 2.50 1c4gA1 PRO 16 HD2 -0.04 0.07 0.10 -0.04 3.68 3.77 1c4gA1 PRO 16 HD3 0.17 0.32 0.25 -0.04 3.65 4.35 1c4gA1 GLY 17 H 0.01 0.54 0.08 -0.55 8.43 8.51 1c4gA1 GLY 17 HA2 0.00 0.23 0.69 -0.51 4.01 4.42 1c4gA1 GLY 17 HA3 0.02 -0.08 0.39 -0.51 4.01 3.83 1c4gA1 THR 18 H 0.05 0.10 0.13 -0.55 8.28 8.02 1c4gA1 THR 18 HA 0.05 0.12 0.48 -0.75 4.39 4.29 1c4gA1 THR 18 HB 0.06 -0.02 0.07 -0.04 4.32 4.38 1c4gA1 THR 18 HG23 0.06 0.01 0.08 -0.04 1.22 1.33 1c4gA1 SER 19 H 0.05 0.10 -0.23 -0.55 8.46 7.83 1c4gA1 SER 19 HA 0.04 0.19 0.60 -0.75 4.49 4.56 1c4gA1 SER 19 HB2 0.07 -0.06 -0.14 -0.04 3.95 3.78 1c4gA1 SER 19 HB3 0.06 -0.03 0.11 -0.04 3.93 4.02 1c4gA1 GLY 20 H 0.06 0.21 -0.03 -0.55 8.43 8.12 1c4gA1 GLY 20 HA2 0.10 0.10 0.42 -0.51 4.01 4.12 1c4gA1 GLY 20 HA3 0.04 0.08 0.31 -0.51 4.01 3.92 1c4gA1 LEU 21 H 0.01 0.52 0.18 -0.55 8.37 8.53 1c4gA1 LEU 21 HA -0.06 0.13 0.80 -0.75 4.35 4.46 1c4gA1 LEU 21 HB2 -0.33 0.07 -0.13 -0.04 1.64 1.21 1c4gA1 LEU 21 HB3 -0.51 0.01 0.18 -0.04 1.64 1.28 1c4gA1 LEU 21 HG -0.13 -0.04 -0.48 -0.04 1.64 0.95 1c4gA1 LEU 21 HD13 -0.20 0.07 -0.34 -0.04 0.93 0.43 1c4gA1 LEU 21 HD23 -1.03 -0.00 -0.11 -0.04 0.89 -0.30 1c4gA1 ARG 22 H -0.02 0.26 0.15 -0.55 8.46 8.29 1c4gA1 ARG 22 HA 0.03 0.23 1.04 -0.75 4.34 4.89 1c4gA1 ARG 22 HB2 -0.02 -0.01 -0.01 -0.04 1.90 1.82 1c4gA1 ARG 22 HB3 -0.05 -0.01 -0.13 -0.04 1.80 1.57 1c4gA1 ARG 22 HG2 -0.07 -0.00 -0.33 -0.04 1.67 1.22 1c4gA1 ARG 22 HG3 -0.03 -0.01 -0.45 -0.04 1.67 1.14 1c4gA1 ARG 22 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.09 1c4gA1 ARG 22 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.05 1c4gA1 LYS 23 H 0.25 0.51 0.23 -0.55 8.42 8.85 1c4gA1 LYS 23 HA 0.03 0.16 0.83 -0.75 4.32 4.58 1c4gA1 LYS 23 HB2 -0.03 -0.00 -0.24 -0.04 1.87 1.55 1c4gA1 LYS 23 HB3 -0.25 0.03 -0.05 -0.04 1.79 1.48 1c4gA1 LYS 23 HG2 -0.21 -0.02 -0.02 -0.04 1.46 1.18 1c4gA1 LYS 23 HG3 -0.05 -0.01 0.12 -0.04 1.46 1.48 1c4gA1 LYS 23 HD2 -0.01 0.05 -0.32 -0.04 1.69 1.37 1c4gA1 LYS 23 HD3 0.01 -0.02 -0.20 -0.04 1.68 1.43 1c4gA1 LYS 23 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.02 1c4gA1 LYS 23 HE3 0.01 -0.09 0.05 -0.04 2.99 2.92 1c4gA1 ARG 24 H -0.01 0.14 0.15 -0.55 8.46 8.18 1c4gA1 ARG 24 HA 0.05 0.20 0.71 -0.75 4.34 4.56 1c4gA1 ARG 24 HB2 -0.03 -0.02 0.20 -0.04 1.90 2.02 1c4gA1 ARG 24 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.73 1c4gA1 ARG 24 HG2 -0.01 0.17 0.06 -0.04 1.67 1.85 1c4gA1 ARG 24 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.59 1c4gA1 ARG 24 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.19 1c4gA1 ARG 24 HD3 -0.01 0.04 0.03 -0.04 3.22 3.25 1c4gA1 VAL 25 H 0.07 0.69 0.26 -0.55 8.24 8.72 1c4gA1 VAL 25 HA 0.16 0.02 0.27 -0.75 4.13 3.83 1c4gA1 VAL 25 HB 0.04 -0.05 -0.08 -0.04 2.12 1.99 1c4gA1 VAL 25 HG13 0.12 -0.00 -0.20 -0.04 0.97 0.85 1c4gA1 VAL 25 HG23 -0.02 0.13 -0.20 -0.04 0.95 0.82 1c4gA1 LYS 26 H -0.01 0.17 -0.38 -0.55 8.42 7.64 1c4gA1 LYS 26 HA -0.04 0.03 0.47 -0.75 4.32 4.02 1c4gA1 LYS 26 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 1c4gA1 LYS 26 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 1c4gA1 LYS 26 HG2 -0.04 0.04 0.06 -0.04 1.46 1.48 1c4gA1 LYS 26 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.41 1c4gA1 LYS 26 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1c4gA1 LYS 26 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1c4gA1 LYS 26 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.97 1c4gA1 LYS 26 HE3 -0.04 -0.01 0.08 -0.04 2.99 2.98 1c4gA1 VAL 27 H -0.13 0.38 -0.15 -0.55 8.24 7.79 1c4gA1 VAL 27 HA -0.27 0.04 0.33 -0.75 4.13 3.47 1c4gA1 VAL 27 HB -0.62 0.10 -0.03 -0.04 2.12 1.53 1c4gA1 VAL 27 HG13 -0.81 0.00 0.00 -0.04 0.97 0.13 1c4gA1 VAL 27 HG23 -0.15 -0.03 0.08 -0.04 0.95 0.81 1c4gA1 PHE 28 H -0.14 0.29 -0.75 -0.55 8.34 7.19 1c4gA1 PHE 28 HA -0.37 0.06 0.72 -0.75 4.62 4.27 1c4gA1 PHE 28 HB2 -0.60 0.19 0.15 -0.04 3.15 2.84 1c4gA1 PHE 28 HB3 -1.06 -0.06 -0.05 -0.04 3.06 1.85 1c4gA1 PHE 28 HD2 -0.11 -0.02 -0.21 -0.04 7.28 6.89 1c4gA1 PHE 28 HE2 0.05 -0.04 -0.14 -0.04 7.38 7.21 1c4gA1 PHE 28 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 1c4gA1 GLN 29 H -0.11 0.48 0.16 -0.55 8.47 8.45 1c4gA1 GLN 29 HA 0.00 0.06 0.52 -0.75 4.36 4.18 1c4gA1 GLN 29 HB2 -0.02 -0.07 0.19 -0.04 2.15 2.22 1c4gA1 GLN 29 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 1c4gA1 GLN 29 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.32 1c4gA1 GLN 29 HG3 -0.12 0.18 0.05 -0.04 2.39 2.46 1c4gA1 GLN 29 HE21 0.14 -0.01 -0.01 -0.04 6.97 7.06 1c4gA1 GLN 29 HE22 0.10 0.02 -0.01 -0.04 7.69 7.77 1c4gA1 SER 30 H -0.04 0.37 0.19 -0.55 8.46 8.43 1c4gA1 SER 30 HA 0.01 0.03 0.35 -0.75 4.49 4.13 1c4gA1 SER 30 HB2 -0.03 0.02 -0.04 -0.04 3.95 3.87 1c4gA1 SER 30 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 1c4gA1 SER 31 H -0.06 0.13 -0.48 -0.55 8.46 7.50 1c4gA1 SER 31 HA 0.12 0.04 0.56 -0.75 4.49 4.46 1c4gA1 SER 31 HB2 -0.12 0.26 0.08 -0.04 3.95 4.13 1c4gA1 SER 31 HB3 0.17 -0.07 -0.08 -0.04 3.93 3.91 1c4gA1 THR 32 H 0.15 0.14 0.14 -0.55 8.28 8.16 1c4gA1 THR 32 HA 0.11 0.02 0.39 -0.75 4.39 4.15 1c4gA1 THR 32 HB 0.13 0.02 0.20 -0.04 4.32 4.62 1c4gA1 THR 32 HG23 0.08 -0.00 -0.02 -0.04 1.22 1.25 1c4gA1 ASN 33 H 0.11 0.24 0.33 -0.55 8.53 8.66 1c4gA1 ASN 33 HA 0.09 -0.09 0.36 -0.75 4.76 4.37 1c4gA1 ASN 33 HB2 0.05 -0.13 0.07 -0.04 2.88 2.83 1c4gA1 ASN 33 HB3 0.13 -0.00 -0.02 -0.04 2.79 2.85 1c4gA1 ASN 33 HD21 0.17 0.02 -0.03 -0.04 7.03 7.15 1c4gA1 ASN 33 HD22 0.15 -0.10 -0.22 -0.04 7.74 7.53 1c4gA1 TYR 34 H 0.08 0.32 0.06 -0.55 8.29 8.21 1c4gA1 TYR 34 HA -0.71 0.15 0.29 -0.75 4.56 3.53 1c4gA1 TYR 34 HB2 -0.38 0.11 0.08 -0.04 3.06 2.83 1c4gA1 TYR 34 HB3 -0.30 -0.08 0.18 -0.04 2.98 2.73 1c4gA1 TYR 34 HD2 -0.57 -0.03 -0.19 -0.04 7.15 6.32 1c4gA1 TYR 34 HE2 -0.27 -0.04 -0.13 -0.04 6.85 6.37 1c4gA1 ALA 35 H 0.21 0.15 0.05 -0.55 8.40 8.27 1c4gA1 ALA 35 HA 0.29 0.08 0.39 -0.75 4.34 4.35 1c4gA1 ALA 35 HB3 0.35 0.01 0.02 -0.04 1.41 1.75 1c4gA1 GLU 36 H -0.02 0.07 -0.31 -0.55 8.60 7.80 1c4gA1 GLU 36 HA -0.20 0.05 0.28 -0.75 4.29 3.67 1c4gA1 GLU 36 HB2 -0.30 0.10 -0.02 -0.04 2.09 1.82 1c4gA1 GLU 36 HB3 -1.21 0.08 -0.07 -0.04 1.99 0.75 1c4gA1 GLU 36 HG2 -0.24 0.07 -0.04 -0.04 2.34 2.09 1c4gA1 GLU 36 HG3 -0.15 -0.04 -0.04 -0.04 2.34 2.07 1c4gA1 ASN 37 H -0.11 0.29 -0.39 -0.55 8.53 7.77 1c4gA1 ASN 37 HA -0.07 0.06 0.31 -0.75 4.76 4.31 1c4gA1 ASN 37 HB2 -0.07 0.09 0.10 -0.04 2.88 2.96 1c4gA1 ASN 37 HB3 0.01 0.02 -0.06 -0.04 2.79 2.71 1c4gA1 ASN 37 HD21 0.18 -0.08 -0.07 -0.04 7.03 7.02 1c4gA1 ASN 37 HD22 0.04 0.34 0.09 -0.04 7.74 8.16 1c4gA1 PHE 38 H 0.06 0.38 -0.05 -0.55 8.34 8.19 1c4gA1 PHE 38 HA -0.06 0.08 0.36 -0.75 4.62 4.25 1c4gA1 PHE 38 HB2 -0.08 0.05 0.09 -0.04 3.15 3.17 1c4gA1 PHE 38 HB3 0.05 -0.02 -0.01 -0.04 3.06 3.04 1c4gA1 PHE 38 HD2 0.00 0.01 -0.08 -0.04 7.28 7.17 1c4gA1 PHE 38 HE2 0.03 0.18 -0.02 -0.04 7.38 7.53 1c4gA1 PHE 38 HZ 0.03 -0.08 -0.02 -0.04 7.32 7.21 1c4gA1 ILE 39 H 0.05 0.53 -0.41 -0.55 8.25 7.87 1c4gA1 ILE 39 HA -0.01 -0.02 0.44 -0.75 4.18 3.84 1c4gA1 ILE 39 HB -0.03 0.16 0.09 -0.04 1.89 2.07 1c4gA1 ILE 39 HG12 0.09 -0.06 -0.06 -0.04 1.49 1.42 1c4gA1 ILE 39 HG13 0.17 -0.06 -0.07 -0.04 1.21 1.20 1c4gA1 ILE 39 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1c4gA1 ILE 39 HD13 0.06 -0.04 -0.26 -0.04 0.88 0.61 1c4gA1 GLN 40 H -0.09 0.52 -0.05 -0.55 8.47 8.30 1c4gA1 GLN 40 HA -0.05 -0.00 0.31 -0.75 4.36 3.86 1c4gA1 GLN 40 HB2 -0.03 0.01 0.11 -0.04 2.15 2.19 1c4gA1 GLN 40 HB3 -0.04 0.08 0.14 -0.04 2.02 2.17 1c4gA1 GLN 40 HG2 0.08 0.06 0.06 -0.04 2.40 2.56 1c4gA1 GLN 40 HG3 -0.00 0.02 -0.17 -0.04 2.39 2.19 1c4gA1 GLN 40 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 1c4gA1 GLN 40 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.67 1c4gA1 SER 41 H -0.15 0.58 -0.22 -0.55 8.46 8.13 1c4gA1 SER 41 HA -0.11 0.04 0.41 -0.75 4.49 4.08 1c4gA1 SER 41 HB2 -0.36 0.02 0.02 -0.04 3.95 3.59 1c4gA1 SER 41 HB3 -0.16 -0.02 0.04 -0.04 3.93 3.75 1c4gA1 ILE 42 H -0.30 0.36 -0.30 -0.55 8.25 7.45 1c4gA1 ILE 42 HA -0.47 -0.03 0.40 -0.75 4.18 3.32 1c4gA1 ILE 42 HB -0.25 0.26 0.25 -0.04 1.89 2.11 1c4gA1 ILE 42 HG12 -0.57 -0.10 0.03 -0.04 1.49 0.81 1c4gA1 ILE 42 HG13 -0.57 0.29 0.13 -0.04 1.21 1.01 1c4gA1 ILE 42 HG23 -0.63 -0.03 -0.13 -0.04 0.93 0.09 1c4gA1 ILE 42 HD13 -0.00 -0.05 -0.07 -0.04 0.88 0.72 1c4gA1 ILE 43 H -0.14 0.43 -0.01 -0.55 8.25 7.98 1c4gA1 ILE 43 HA -0.06 -0.00 0.26 -0.75 4.18 3.62 1c4gA1 ILE 43 HB -0.05 0.06 0.06 -0.04 1.89 1.92 1c4gA1 ILE 43 HG12 0.00 0.00 -0.02 -0.04 1.49 1.44 1c4gA1 ILE 43 HG13 -0.06 -0.10 -0.01 -0.04 1.21 1.01 1c4gA1 ILE 43 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 1c4gA1 ILE 43 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1c4gA1 SER 44 H -0.10 0.34 -0.60 -0.55 8.46 7.55 1c4gA1 SER 44 HA -0.03 0.04 0.29 -0.75 4.49 4.04 1c4gA1 SER 44 HB2 -0.07 0.14 0.10 -0.04 3.95 4.08 1c4gA1 SER 44 HB3 -0.04 -0.11 0.01 -0.04 3.93 3.75 1c4gA1 THR 45 H -0.10 0.52 -0.25 -0.55 8.28 7.90 1c4gA1 THR 45 HA -0.02 0.01 0.55 -0.75 4.39 4.18 1c4gA1 THR 45 HB 0.01 -0.14 0.09 -0.04 4.32 4.24 1c4gA1 THR 45 HG23 -0.08 0.03 0.03 -0.04 1.22 1.16 1c4gA1 VAL 46 H -0.02 0.47 -0.40 -0.55 8.24 7.74 1c4gA1 VAL 46 HA 0.03 -0.02 0.69 -0.75 4.13 4.08 1c4gA1 VAL 46 HB 0.02 0.16 0.16 -0.04 2.12 2.42 1c4gA1 VAL 46 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.84 1c4gA1 VAL 46 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.91 1c4gA1 GLU 47 H 0.02 0.10 0.05 -0.55 8.60 8.22 1c4gA1 GLU 47 HA 0.01 0.12 0.26 -0.75 4.29 3.92 1c4gA1 GLU 47 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 1c4gA1 GLU 47 HB3 0.01 -0.11 -0.06 -0.04 1.99 1.79 1c4gA1 GLU 47 HG2 0.01 0.10 0.06 -0.04 2.34 2.48 1c4gA1 GLU 47 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1c4gA1 PRO 48 HA 0.01 0.17 0.48 -0.51 4.44 4.59 1c4gA1 PRO 48 HB2 0.01 -0.05 0.09 -0.04 2.28 2.28 1c4gA1 PRO 48 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1c4gA1 PRO 48 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 1c4gA1 PRO 48 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1c4gA1 PRO 48 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 1c4gA1 PRO 48 HD3 0.00 0.26 0.16 -0.04 3.65 4.02 1c4gA1 ALA 49 H 0.01 0.12 -0.15 -0.55 8.40 7.83 1c4gA1 ALA 49 HA 0.02 0.09 0.59 -0.75 4.34 4.29 1c4gA1 ALA 49 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 1c4gA1 GLN 50 H 0.02 0.26 -0.16 -0.55 8.47 8.05 1c4gA1 GLN 50 HA 0.03 0.01 0.43 -0.75 4.36 4.07 1c4gA1 GLN 50 HB2 0.02 0.16 -0.33 -0.04 2.15 1.96 1c4gA1 GLN 50 HB3 0.03 -0.02 -0.09 -0.04 2.02 1.90 1c4gA1 GLN 50 HG2 0.02 0.04 0.20 -0.04 2.40 2.63 1c4gA1 GLN 50 HG3 0.02 -0.05 -0.13 -0.04 2.39 2.20 1c4gA1 GLN 50 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1c4gA1 GLN 50 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1c4gA1 ARG 51 H 0.03 0.24 0.19 -0.55 8.46 8.37 1c4gA1 ARG 51 HA 0.05 0.04 0.40 -0.75 4.34 4.07 1c4gA1 ARG 51 HB2 0.03 0.02 0.18 -0.04 1.90 2.09 1c4gA1 ARG 51 HB3 0.04 0.04 -0.36 -0.04 1.80 1.48 1c4gA1 ARG 51 HG2 0.03 -0.08 -0.06 -0.04 1.67 1.52 1c4gA1 ARG 51 HG3 0.03 0.07 -0.10 -0.04 1.67 1.62 1c4gA1 ARG 51 HD2 0.01 -0.13 0.10 -0.04 3.22 3.16 1c4gA1 ARG 51 HD3 0.01 0.26 0.04 -0.04 3.22 3.49 1c4gA1 GLN 52 H 0.04 0.03 0.05 -0.55 8.47 8.05 1c4gA1 GLN 52 HA 0.07 0.32 0.45 -0.75 4.36 4.44 1c4gA1 GLN 52 HB2 0.05 -0.10 0.10 -0.04 2.15 2.15 1c4gA1 GLN 52 HB3 0.06 -0.01 0.03 -0.04 2.02 2.06 1c4gA1 GLN 52 HG2 0.05 0.09 0.13 -0.04 2.40 2.63 1c4gA1 GLN 52 HG3 0.05 -0.08 0.07 -0.04 2.39 2.39 1c4gA1 GLN 52 HE21 0.08 -0.02 0.00 -0.04 6.97 7.00 1c4gA1 GLN 52 HE22 0.06 -0.06 0.03 -0.04 7.69 7.68 1c4gA1 GLU 53 H 0.04 0.09 -0.28 -0.55 8.60 7.91 1c4gA1 GLU 53 HA 0.04 0.19 0.83 -0.75 4.29 4.60 1c4gA1 GLU 53 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 1c4gA1 GLU 53 HB3 0.03 -0.00 0.17 -0.04 1.99 2.15 1c4gA1 GLU 53 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.28 1c4gA1 GLU 53 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 1c4gA1 ALA 54 H 0.06 0.42 -0.27 -0.55 8.40 8.05 1c4gA1 ALA 54 HA 0.04 0.14 0.84 -0.75 4.34 4.61 1c4gA1 ALA 54 HB3 0.06 0.06 0.12 -0.04 1.41 1.61 1c4gA1 THR 55 H 0.04 0.08 0.21 -0.55 8.28 8.07 1c4gA1 THR 55 HA 0.05 0.36 1.02 -0.75 4.39 5.07 1c4gA1 THR 55 HB 0.02 0.00 0.07 -0.04 4.32 4.37 1c4gA1 THR 55 HG23 0.02 -0.04 -0.33 -0.04 1.22 0.83 1c4gA1 LEU 56 H 0.07 0.54 0.21 -0.55 8.37 8.64 1c4gA1 LEU 56 HA 0.07 0.40 0.91 -0.75 4.35 4.98 1c4gA1 LEU 56 HB2 0.10 0.04 0.11 -0.04 1.64 1.85 1c4gA1 LEU 56 HB3 0.10 -0.10 -0.15 -0.04 1.64 1.44 1c4gA1 LEU 56 HG 0.10 0.02 -0.20 -0.04 1.64 1.52 1c4gA1 LEU 56 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 1c4gA1 LEU 56 HD23 0.17 0.03 -0.32 -0.04 0.89 0.72 1c4gA1 VAL 57 H 0.03 0.41 0.18 -0.55 8.24 8.31 1c4gA1 VAL 57 HA 0.03 0.11 0.67 -0.75 4.13 4.18 1c4gA1 VAL 57 HB 0.00 -0.03 0.15 -0.04 2.12 2.20 1c4gA1 VAL 57 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1c4gA1 VAL 57 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1c4gA1 VAL 58 H 0.04 0.24 0.01 -0.55 8.24 7.98 1c4gA1 VAL 58 HA 0.05 0.28 1.18 -0.75 4.13 4.88 1c4gA1 VAL 58 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 1c4gA1 VAL 58 HG13 0.05 0.00 -0.06 -0.04 0.97 0.91 1c4gA1 VAL 58 HG23 0.07 0.02 -0.14 -0.04 0.95 0.86 1c4gA1 GLY 59 H 0.03 0.47 0.27 -0.55 8.43 8.65 1c4gA1 GLY 59 HA2 0.02 0.20 0.92 -0.51 4.01 4.63 1c4gA1 GLY 59 HA3 0.01 0.03 0.37 -0.51 4.01 3.90 1c4gA1 GLY 60 H 0.01 0.29 0.30 -0.55 8.43 8.47 1c4gA1 GLY 60 HA2 0.00 0.01 0.61 -0.51 4.01 4.12 1c4gA1 GLY 60 HA3 0.02 0.14 0.39 -0.51 4.01 4.05 1c4gA1 ASP 61 H 0.01 0.46 0.28 -0.55 8.40 8.60 1c4gA1 ASP 61 HA 0.04 0.14 0.95 -0.75 4.63 5.00 1c4gA1 ASP 61 HB2 0.14 0.11 0.20 -0.04 2.71 3.12 1c4gA1 ASP 61 HB3 0.04 -0.11 0.08 -0.04 2.70 2.67 1c4gA1 GLY 62 H 0.02 0.13 -0.22 -0.55 8.43 7.81 1c4gA1 GLY 62 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 1c4gA1 GLY 62 HA3 -0.07 0.15 0.46 -0.51 4.01 4.04 1c4gA1 ARG 63 H 0.04 -0.10 -0.41 -0.55 8.46 7.44 1c4gA1 ARG 63 HA -0.04 0.23 0.43 -0.75 4.34 4.21 1c4gA1 ARG 63 HB2 0.23 -0.02 0.13 -0.04 1.90 2.20 1c4gA1 ARG 63 HB3 0.18 -0.11 0.11 -0.04 1.80 1.93 1c4gA1 ARG 63 HG2 0.46 -0.08 0.02 -0.04 1.67 2.03 1c4gA1 ARG 63 HG3 0.32 0.11 0.12 -0.04 1.67 2.18 1c4gA1 ARG 63 HD2 0.17 0.55 0.27 -0.04 3.22 4.18 1c4gA1 ARG 63 HD3 0.37 -0.02 0.14 -0.04 3.22 3.67 1c4gA1 PHE 64 H 0.24 0.47 0.24 -0.55 8.34 8.72 1c4gA1 PHE 64 HA -0.01 -0.02 0.50 -0.75 4.62 4.34 1c4gA1 PHE 64 HB2 0.01 0.04 0.02 -0.04 3.15 3.17 1c4gA1 PHE 64 HB3 0.04 0.12 -0.04 -0.04 3.06 3.13 1c4gA1 PHE 64 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 1c4gA1 PHE 64 HE2 -0.01 0.03 0.01 -0.04 7.38 7.36 1c4gA1 PHE 64 HZ -0.00 0.04 0.02 -0.04 7.32 7.34 1c4gA1 TYR 65 H -1.05 0.12 0.14 -0.55 8.29 6.96 1c4gA1 TYR 65 HA -0.63 -0.03 0.33 -0.75 4.56 3.48 1c4gA1 TYR 65 HB2 -0.36 -0.01 -0.16 -0.04 3.06 2.49 1c4gA1 TYR 65 HB3 -0.87 0.27 0.07 -0.04 2.98 2.41 1c4gA1 TYR 65 HD2 -1.26 0.03 -0.07 -0.04 7.15 5.80 1c4gA1 TYR 65 HE2 -0.16 0.05 -0.08 -0.04 6.85 6.62 1c4gA1 MET 66 H -0.09 0.51 -0.71 -0.55 8.47 7.63 1c4gA1 MET 66 HA 0.14 0.02 0.27 -0.75 4.52 4.20 1c4gA1 MET 66 HB2 0.18 0.01 0.01 -0.04 2.15 2.32 1c4gA1 MET 66 HB3 -0.01 0.05 0.00 -0.04 2.03 2.03 1c4gA1 MET 66 HG2 0.01 0.06 -0.21 -0.04 2.63 2.44 1c4gA1 MET 66 HG3 0.10 0.02 0.11 -0.04 2.56 2.75 1c4gA1 MET 66 HE3 -0.03 0.07 -0.11 -0.04 2.10 1.99 1c4gA1 LYS 67 H -0.19 0.11 -0.18 -0.55 8.42 7.60 1c4gA1 LYS 67 HA -0.11 0.11 0.30 -0.75 4.32 3.87 1c4gA1 LYS 67 HB2 -0.20 -0.09 0.07 -0.04 1.87 1.62 1c4gA1 LYS 67 HB3 -0.15 0.05 -0.04 -0.04 1.79 1.61 1c4gA1 LYS 67 HG2 -0.09 0.01 0.02 -0.04 1.46 1.37 1c4gA1 LYS 67 HG3 -0.08 0.07 0.04 -0.04 1.46 1.44 1c4gA1 LYS 67 HD2 -0.09 -0.07 -0.01 -0.04 1.69 1.49 1c4gA1 LYS 67 HD3 -0.12 -0.04 0.03 -0.04 1.68 1.51 1c4gA1 LYS 67 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.89 1c4gA1 LYS 67 HE3 -0.05 0.14 0.04 -0.04 2.99 3.08 1c4gA1 GLU 68 H -0.43 0.05 -0.22 -0.55 8.60 7.45 1c4gA1 GLU 68 HA -0.24 0.09 0.45 -0.75 4.29 3.83 1c4gA1 GLU 68 HB2 -0.81 0.05 0.03 -0.04 2.09 1.32 1c4gA1 GLU 68 HB3 -0.27 0.04 0.08 -0.04 1.99 1.80 1c4gA1 GLU 68 HG2 -0.50 -0.09 0.10 -0.04 2.34 1.81 1c4gA1 GLU 68 HG3 -0.23 0.04 0.05 -0.04 2.34 2.16 1c4gA1 ALA 69 H -0.77 0.59 -0.04 -0.55 8.40 7.64 1c4gA1 ALA 69 HA -0.26 -0.01 0.30 -0.75 4.34 3.61 1c4gA1 ALA 69 HB3 -0.14 0.01 0.01 -0.04 1.41 1.25 1c4gA1 ILE 70 H -0.13 0.58 -0.15 -0.55 8.25 8.00 1c4gA1 ILE 70 HA -0.01 0.01 0.48 -0.75 4.18 3.91 1c4gA1 ILE 70 HB -0.06 0.08 0.13 -0.04 1.89 2.00 1c4gA1 ILE 70 HG12 0.01 0.01 0.00 -0.04 1.49 1.47 1c4gA1 ILE 70 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 1c4gA1 ILE 70 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.71 1c4gA1 ILE 70 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1c4gA1 GLN 71 H -0.11 0.47 -0.08 -0.55 8.47 8.21 1c4gA1 GLN 71 HA -0.04 -0.00 0.42 -0.75 4.36 3.98 1c4gA1 GLN 71 HB2 -0.11 0.12 0.28 -0.04 2.15 2.40 1c4gA1 GLN 71 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.94 1c4gA1 GLN 71 HG2 -0.06 -0.04 0.07 -0.04 2.40 2.32 1c4gA1 GLN 71 HG3 -0.05 0.02 0.14 -0.04 2.39 2.46 1c4gA1 GLN 71 HE21 -0.06 -0.10 0.04 -0.04 6.97 6.81 1c4gA1 GLN 71 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 1c4gA1 LEU 72 H -0.09 0.37 -0.26 -0.55 8.37 7.85 1c4gA1 LEU 72 HA -0.04 0.02 0.38 -0.75 4.35 3.96 1c4gA1 LEU 72 HB2 -0.05 0.16 0.12 -0.04 1.64 1.83 1c4gA1 LEU 72 HB3 -0.04 -0.04 -0.09 -0.04 1.64 1.43 1c4gA1 LEU 72 HG -0.09 0.10 -0.04 -0.04 1.64 1.57 1c4gA1 LEU 72 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1c4gA1 LEU 72 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1c4gA1 ILE 73 H -0.01 0.57 -0.00 -0.55 8.25 8.26 1c4gA1 ILE 73 HA 0.01 -0.01 0.41 -0.75 4.18 3.84 1c4gA1 ILE 73 HB 0.04 0.06 0.13 -0.04 1.89 2.07 1c4gA1 ILE 73 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.45 1c4gA1 ILE 73 HG13 0.03 0.19 0.07 -0.04 1.21 1.46 1c4gA1 ILE 73 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.88 1c4gA1 ILE 73 HD13 0.08 -0.03 -0.09 -0.04 0.88 0.79 1c4gA1 VAL 74 H 0.02 0.52 -0.21 -0.55 8.24 8.02 1c4gA1 VAL 74 HA 0.16 0.03 0.38 -0.75 4.13 3.94 1c4gA1 VAL 74 HB 0.00 0.15 0.18 -0.04 2.12 2.41 1c4gA1 VAL 74 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 1c4gA1 VAL 74 HG23 0.07 -0.00 -0.03 -0.04 0.95 0.95 1c4gA1 ARG 75 H -0.04 0.53 0.03 -0.55 8.46 8.43 1c4gA1 ARG 75 HA -0.13 0.06 0.45 -0.75 4.34 3.96 1c4gA1 ARG 75 HB2 -0.03 -0.01 0.10 -0.04 1.90 1.92 1c4gA1 ARG 75 HB3 -0.04 -0.10 0.01 -0.04 1.80 1.63 1c4gA1 ARG 75 HG2 -0.08 0.01 0.14 -0.04 1.67 1.70 1c4gA1 ARG 75 HG3 -0.06 0.10 0.19 -0.04 1.67 1.86 1c4gA1 ARG 75 HD2 -0.03 -0.09 -0.08 -0.04 3.22 2.98 1c4gA1 ARG 75 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1c4gA1 ILE 76 H -0.03 0.67 -0.09 -0.55 8.25 8.24 1c4gA1 ILE 76 HA 0.01 0.18 0.70 -0.75 4.18 4.31 1c4gA1 ILE 76 HB -0.03 0.08 0.11 -0.04 1.89 2.01 1c4gA1 ILE 76 HG12 0.05 0.06 -0.05 -0.04 1.49 1.51 1c4gA1 ILE 76 HG13 -0.02 -0.05 0.00 -0.04 1.21 1.10 1c4gA1 ILE 76 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 1c4gA1 ILE 76 HD13 -0.20 -0.03 -0.03 -0.04 0.88 0.57 1c4gA1 ALA 77 H -0.04 0.59 -0.01 -0.55 8.40 8.39 1c4gA1 ALA 77 HA -0.04 0.00 0.37 -0.75 4.34 3.92 1c4gA1 ALA 77 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 1c4gA1 ALA 78 H -0.35 0.50 -0.29 -0.55 8.40 7.71 1c4gA1 ALA 78 HA -1.49 0.11 0.31 -0.75 4.34 2.52 1c4gA1 ALA 78 HB3 -0.74 0.00 0.06 -0.04 1.41 0.68 1c4gA1 ALA 79 H -0.19 0.36 -0.18 -0.55 8.40 7.84 1c4gA1 ALA 79 HA -0.10 0.04 0.27 -0.75 4.34 3.79 1c4gA1 ALA 79 HB3 -0.05 0.03 -0.24 -0.04 1.41 1.11 1c4gA1 ASN 80 H -0.10 0.34 -0.56 -0.55 8.53 7.66 1c4gA1 ASN 80 HA -0.02 0.08 0.78 -0.75 4.76 4.84 1c4gA1 ASN 80 HB2 -0.03 0.09 0.09 -0.04 2.88 2.99 1c4gA1 ASN 80 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.79 1c4gA1 ASN 80 HD21 0.03 -0.22 0.05 -0.04 7.03 6.85 1c4gA1 ASN 80 HD22 -0.01 0.52 0.05 -0.04 7.74 8.26 1c4gA1 GLY 81 H -0.07 0.46 -0.30 -0.55 8.43 7.97 1c4gA1 GLY 81 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 1c4gA1 GLY 81 HA3 0.01 0.03 0.51 -0.51 4.01 4.05 1c4gA1 ILE 82 H -0.00 0.35 -0.09 -0.55 8.25 7.95 1c4gA1 ILE 82 HA 0.09 0.15 0.58 -0.75 4.18 4.25 1c4gA1 ILE 82 HB 0.07 0.06 0.05 -0.04 1.89 2.04 1c4gA1 ILE 82 HG12 0.09 -0.00 -0.02 -0.04 1.49 1.52 1c4gA1 ILE 82 HG13 0.06 0.02 -0.04 -0.04 1.21 1.22 1c4gA1 ILE 82 HG23 0.27 -0.02 -0.23 -0.04 0.93 0.91 1c4gA1 ILE 82 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1c4gA1 GLY 83 H 0.11 0.35 0.32 -0.55 8.43 8.67 1c4gA1 GLY 83 HA2 0.19 0.03 0.49 -0.51 4.01 4.20 1c4gA1 GLY 83 HA3 0.10 0.22 0.47 -0.51 4.01 4.28 1c4gA1 ARG 84 H 0.09 0.49 0.18 -0.55 8.46 8.68 1c4gA1 ARG 84 HA -0.14 0.41 1.13 -0.75 4.34 4.99 1c4gA1 ARG 84 HB2 -0.01 0.03 -0.28 -0.04 1.90 1.59 1c4gA1 ARG 84 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 1c4gA1 ARG 84 HG2 -0.02 -0.11 -0.31 -0.04 1.67 1.19 1c4gA1 ARG 84 HG3 -0.07 -0.00 -0.09 -0.04 1.67 1.47 1c4gA1 ARG 84 HD2 -0.03 -0.01 -0.11 -0.04 3.22 3.02 1c4gA1 ARG 84 HD3 -0.01 0.05 -0.13 -0.04 3.22 3.08 1c4gA1 LEU 85 H -0.16 0.56 0.35 -0.55 8.37 8.58 1c4gA1 LEU 85 HA 0.05 0.22 0.95 -0.75 4.35 4.81 1c4gA1 LEU 85 HB2 -0.06 0.03 0.21 -0.04 1.64 1.77 1c4gA1 LEU 85 HB3 0.04 -0.10 0.02 -0.04 1.64 1.56 1c4gA1 LEU 85 HG 0.32 0.09 -0.22 -0.04 1.64 1.80 1c4gA1 LEU 85 HD13 0.26 -0.00 -0.10 -0.04 0.93 1.05 1c4gA1 LEU 85 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 1c4gA1 VAL 86 H 0.02 0.40 -0.04 -0.55 8.24 8.07 1c4gA1 VAL 86 HA -0.01 0.35 1.20 -0.75 4.13 4.92 1c4gA1 VAL 86 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 1c4gA1 VAL 86 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1c4gA1 VAL 86 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.75 1c4gA1 ILE 87 H 0.01 0.24 -0.08 -0.55 8.25 7.87 1c4gA1 ILE 87 HA 0.02 0.24 0.87 -0.75 4.18 4.55 1c4gA1 ILE 87 HB 0.01 -0.02 -0.02 -0.04 1.89 1.83 1c4gA1 ILE 87 HG12 0.03 0.01 -0.03 -0.04 1.49 1.47 1c4gA1 ILE 87 HG13 0.02 -0.10 -0.22 -0.04 1.21 0.88 1c4gA1 ILE 87 HG23 0.01 0.08 0.03 -0.04 0.93 1.01 1c4gA1 ILE 87 HD13 0.04 0.00 -0.08 -0.04 0.88 0.80 1c4gA1 GLY 88 H 0.01 0.24 0.14 -0.55 8.43 8.27 1c4gA1 GLY 88 HA2 0.01 0.14 0.56 -0.51 4.01 4.21 1c4gA1 GLY 88 HA3 0.01 0.10 0.23 -0.51 4.01 3.85 1c4gA1 GLN 89 H -0.01 0.22 0.18 -0.55 8.47 8.32 1c4gA1 GLN 89 HA -0.01 0.24 0.35 -0.75 4.36 4.19 1c4gA1 GLN 89 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 1c4gA1 GLN 89 HB3 -0.03 -0.18 0.21 -0.04 2.02 1.99 1c4gA1 GLN 89 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 1c4gA1 GLN 89 HG3 -0.01 0.08 -0.08 -0.04 2.39 2.34 1c4gA1 GLN 89 HE21 -0.03 -0.05 0.04 -0.04 6.97 6.89 1c4gA1 GLN 89 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.58 1c4gA1 ASN 90 H -0.01 0.89 0.21 -0.55 8.53 9.07 1c4gA1 ASN 90 HA -0.02 -0.06 0.12 -0.75 4.76 4.05 1c4gA1 ASN 90 HB2 -0.02 0.27 0.31 -0.04 2.88 3.40 1c4gA1 ASN 90 HB3 -0.02 -0.06 0.18 -0.04 2.79 2.85 1c4gA1 ASN 90 HD21 -0.02 0.00 0.01 -0.04 7.03 6.99 1c4gA1 ASN 90 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.64 1c4gA1 GLY 91 H -0.01 0.69 -0.49 -0.55 8.43 8.08 1c4gA1 GLY 91 HA2 0.00 0.08 0.21 -0.51 4.01 3.79 1c4gA1 GLY 91 HA3 -0.01 0.07 0.65 -0.51 4.01 4.22 1c4gA1 ILE 92 H -0.01 0.25 -0.52 -0.55 8.25 7.42 1c4gA1 ILE 92 HA 0.01 0.06 0.40 -0.75 4.18 3.90 1c4gA1 ILE 92 HB -0.02 0.16 0.14 -0.04 1.89 2.13 1c4gA1 ILE 92 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1c4gA1 ILE 92 HG13 0.00 -0.04 -0.12 -0.04 1.21 1.01 1c4gA1 ILE 92 HG23 0.02 -0.05 -0.08 -0.04 0.93 0.79 1c4gA1 ILE 92 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 1c4gA1 LEU 93 H 0.03 0.54 0.28 -0.55 8.37 8.68 1c4gA1 LEU 93 HA 0.09 0.01 0.46 -0.75 4.35 4.16 1c4gA1 LEU 93 HB2 0.02 0.16 -0.40 -0.04 1.64 1.37 1c4gA1 LEU 93 HB3 0.01 -0.19 0.21 -0.04 1.64 1.63 1c4gA1 LEU 93 HG 0.02 -0.06 -0.14 -0.04 1.64 1.42 1c4gA1 LEU 93 HD13 0.05 -0.01 0.08 -0.04 0.93 1.01 1c4gA1 LEU 93 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1c4gA1 SER 94 H 0.09 0.14 0.07 -0.55 8.46 8.22 1c4gA1 SER 94 HA -0.11 0.05 0.32 -0.75 4.49 4.00 1c4gA1 SER 94 HB2 -0.47 0.01 0.09 -0.04 3.95 3.54 1c4gA1 SER 94 HB3 -0.43 -0.02 -0.01 -0.04 3.93 3.44 1c4gA1 THR 95 H -0.14 0.35 0.23 -0.55 8.28 8.17 1c4gA1 THR 95 HA -0.10 0.14 0.52 -0.75 4.39 4.20 1c4gA1 THR 95 HB -0.12 0.03 0.04 -0.04 4.32 4.23 1c4gA1 THR 95 HG23 -0.07 -0.00 0.01 -0.04 1.22 1.12 1c4gA1 PRO 96 HA -0.17 0.10 0.44 -0.51 4.44 4.30 1c4gA1 PRO 96 HB2 -0.07 0.04 -0.12 -0.04 2.28 2.09 1c4gA1 PRO 96 HB3 -0.12 0.24 0.04 -0.04 2.02 2.14 1c4gA1 PRO 96 HG2 -0.48 -0.03 -0.02 -0.04 2.03 1.46 1c4gA1 PRO 96 HG3 -0.18 0.00 0.10 -0.04 2.03 1.92 1c4gA1 PRO 96 HD2 -0.25 -0.04 0.06 -0.04 3.68 3.41 1c4gA1 PRO 96 HD3 -0.19 0.12 0.05 -0.04 3.65 3.59 1c4gA1 ALA 97 H -0.32 -0.00 -0.45 -0.55 8.40 7.08 1c4gA1 ALA 97 HA -0.01 0.09 0.53 -0.75 4.34 4.19 1c4gA1 ALA 97 HB3 -0.10 0.04 0.03 -0.04 1.41 1.34 1c4gA1 VAL 98 H -0.09 0.62 -0.13 -0.55 8.24 8.09 1c4gA1 VAL 98 HA -0.02 0.03 0.22 -0.75 4.13 3.60 1c4gA1 VAL 98 HB -0.06 0.01 0.08 -0.04 2.12 2.10 1c4gA1 VAL 98 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1c4gA1 VAL 98 HG23 -0.02 0.06 -0.11 -0.04 0.95 0.83 1c4gA1 SER 99 H -0.09 0.42 -0.22 -0.55 8.46 8.02 1c4gA1 SER 99 HA -0.08 0.24 0.55 -0.75 4.49 4.45 1c4gA1 SER 99 HB2 -0.12 0.03 0.11 -0.04 3.95 3.93 1c4gA1 SER 99 HB3 -0.13 0.04 0.13 -0.04 3.93 3.92 1c4gA1 CYS 100 H -0.04 0.32 -0.41 -0.55 8.50 7.83 1c4gA1 CYS 100 HA -0.04 0.09 0.40 -0.75 4.58 4.28 1c4gA1 CYS 100 HB2 0.08 -0.03 0.07 -0.04 2.97 3.05 1c4gA1 CYS 100 HB3 0.09 0.06 0.24 -0.04 2.97 3.32 1c4gA1 ILE 101 H 0.00 0.53 -0.10 -0.55 8.25 8.14 1c4gA1 ILE 101 HA 0.01 -0.02 0.38 -0.75 4.18 3.80 1c4gA1 ILE 101 HB 0.00 0.04 0.08 -0.04 1.89 1.97 1c4gA1 ILE 101 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.38 1c4gA1 ILE 101 HG13 0.04 0.06 -0.02 -0.04 1.21 1.25 1c4gA1 ILE 101 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1c4gA1 ILE 101 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.72 1c4gA1 ILE 102 H -0.02 0.49 -0.17 -0.55 8.25 8.00 1c4gA1 ILE 102 HA -0.01 -0.05 0.28 -0.75 4.18 3.65 1c4gA1 ILE 102 HB -0.05 0.06 0.15 -0.04 1.89 2.02 1c4gA1 ILE 102 HG12 -0.03 0.03 -0.09 -0.04 1.49 1.36 1c4gA1 ILE 102 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.19 1c4gA1 ILE 102 HG23 -0.05 0.04 -0.11 -0.04 0.93 0.78 1c4gA1 ILE 102 HD13 -0.08 -0.03 -0.23 -0.04 0.88 0.51 1c4gA1 ARG 103 H -0.03 0.34 -0.27 -0.55 8.46 7.95 1c4gA1 ARG 103 HA -0.02 0.06 0.30 -0.75 4.34 3.93 1c4gA1 ARG 103 HB2 -0.03 0.04 0.13 -0.04 1.90 1.99 1c4gA1 ARG 103 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.76 1c4gA1 ARG 103 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 1c4gA1 ARG 103 HG3 -0.04 -0.04 -0.00 -0.04 1.67 1.55 1c4gA1 ARG 103 HD2 -0.06 0.01 0.04 -0.04 3.22 3.17 1c4gA1 ARG 103 HD3 -0.08 -0.09 0.03 -0.04 3.22 3.03 1c4gA1 LYS 104 H -0.01 0.33 -0.29 -0.55 8.42 7.90 1c4gA1 LYS 104 HA -0.00 0.04 0.50 -0.75 4.32 4.10 1c4gA1 LYS 104 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1c4gA1 LYS 104 HB3 0.00 0.01 0.25 -0.04 1.79 2.02 1c4gA1 LYS 104 HG2 0.00 0.02 -0.17 -0.04 1.46 1.27 1c4gA1 LYS 104 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.41 1c4gA1 LYS 104 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1c4gA1 LYS 104 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 1c4gA1 LYS 104 HE2 0.00 0.04 -0.05 -0.04 2.99 2.93 1c4gA1 LYS 104 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.85 1c4gA1 ILE 105 H 0.00 0.43 0.07 -0.55 8.25 8.20 1c4gA1 ILE 105 HA 0.00 0.10 0.40 -0.75 4.18 3.93 1c4gA1 ILE 105 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 1c4gA1 ILE 105 HG12 0.00 -0.11 -0.03 -0.04 1.49 1.31 1c4gA1 ILE 105 HG13 0.00 0.26 -0.04 -0.04 1.21 1.39 1c4gA1 ILE 105 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.84 1c4gA1 ILE 105 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1c4gA1 LYS 106 H -0.00 0.35 -0.85 -0.55 8.42 7.36 1c4gA1 LYS 106 HA -0.00 0.07 0.24 -0.75 4.32 3.88 1c4gA1 LYS 106 HB2 0.01 0.04 -0.03 -0.04 1.87 1.84 1c4gA1 LYS 106 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 1c4gA1 LYS 106 HG2 0.00 0.06 -0.10 -0.04 1.46 1.39 1c4gA1 LYS 106 HG3 0.00 -0.09 -0.03 -0.04 1.46 1.30 1c4gA1 LYS 106 HD2 0.00 -0.10 0.04 -0.04 1.69 1.59 1c4gA1 LYS 106 HD3 -0.00 0.17 0.09 -0.04 1.68 1.89 1c4gA1 LYS 106 HE2 0.00 -0.12 0.04 -0.04 2.99 2.87 1c4gA1 LYS 106 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 1c4gA1 ALA 107 H -0.00 0.27 -0.19 -0.55 8.40 7.93 1c4gA1 ALA 107 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1c4gA1 ALA 107 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1c4gA1 ILE 108 H 0.03 0.04 0.25 -0.55 8.25 8.02 1c4gA1 ILE 108 HA 0.02 0.01 0.55 -0.75 4.18 4.00 1c4gA1 ILE 108 HB 0.05 -0.03 0.22 -0.04 1.89 2.10 1c4gA1 ILE 108 HG12 0.03 -0.04 0.06 -0.04 1.49 1.50 1c4gA1 ILE 108 HG13 0.02 0.10 0.04 -0.04 1.21 1.33 1c4gA1 ILE 108 HG23 0.06 -0.02 0.05 -0.04 0.93 0.97 1c4gA1 ILE 108 HD13 0.03 -0.02 0.11 -0.04 0.88 0.97 1c4gA1 GLY 109 H -0.03 0.50 -0.05 -0.55 8.43 8.31 1c4gA1 GLY 109 HA2 -0.19 -0.03 0.13 -0.51 4.01 3.41 1c4gA1 GLY 109 HA3 -0.01 0.11 0.66 -0.51 4.01 4.27 1c4gA1 GLY 110 H -0.33 0.62 0.25 -0.55 8.43 8.43 1c4gA1 GLY 110 HA2 0.06 0.06 0.67 -0.51 4.01 4.29 1c4gA1 GLY 110 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.73 1c4gA1 ILE 111 H 0.10 0.46 0.20 -0.55 8.25 8.46 1c4gA1 ILE 111 HA 0.23 0.25 1.14 -0.75 4.18 5.05 1c4gA1 ILE 111 HB 0.12 -0.03 0.11 -0.04 1.89 2.05 1c4gA1 ILE 111 HG12 0.35 0.04 -0.13 -0.04 1.49 1.71 1c4gA1 ILE 111 HG13 0.25 -0.03 -0.21 -0.04 1.21 1.17 1c4gA1 ILE 111 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.85 1c4gA1 ILE 111 HD13 0.07 0.01 -0.07 -0.04 0.88 0.85 1c4gA1 ILE 112 H 0.08 0.69 0.30 -0.55 8.25 8.76 1c4gA1 ILE 112 HA 0.02 0.19 1.06 -0.75 4.18 4.69 1c4gA1 ILE 112 HB -0.02 -0.11 0.06 -0.04 1.89 1.78 1c4gA1 ILE 112 HG12 -0.02 0.08 -0.25 -0.04 1.49 1.27 1c4gA1 ILE 112 HG13 0.00 0.03 -0.35 -0.04 1.21 0.86 1c4gA1 ILE 112 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1c4gA1 ILE 112 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1c4gA1 LEU 113 H 0.00 0.45 0.01 -0.55 8.37 8.28 1c4gA1 LEU 113 HA -0.14 0.28 0.96 -0.75 4.35 4.69 1c4gA1 LEU 113 HB2 0.05 0.01 0.43 -0.04 1.64 2.09 1c4gA1 LEU 113 HB3 0.14 -0.08 0.17 -0.04 1.64 1.83 1c4gA1 LEU 113 HG 0.16 -0.01 0.03 -0.04 1.64 1.78 1c4gA1 LEU 113 HD13 0.24 0.01 -0.13 -0.04 0.93 1.01 1c4gA1 LEU 113 HD23 0.06 0.06 -0.03 -0.04 0.89 0.94 1c4gA1 THR 114 H -0.25 0.59 0.20 -0.55 8.28 8.28 1c4gA1 THR 114 HA -0.22 0.04 0.62 -0.75 4.39 4.08 1c4gA1 THR 114 HB -0.06 0.06 -0.19 -0.04 4.32 4.10 1c4gA1 THR 114 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.95 1c4gA1 ALA 115 H -0.15 0.28 0.12 -0.55 8.40 8.10 1c4gA1 ALA 115 HA -0.14 0.22 0.65 -0.75 4.34 4.31 1c4gA1 ALA 115 HB3 -0.16 0.05 -0.13 -0.04 1.41 1.14 1c4gA1 SER 116 H -0.08 -0.00 -0.23 -0.55 8.46 7.59 1c4gA1 SER 116 HA -0.03 -0.13 0.32 -0.75 4.49 3.89 1c4gA1 SER 116 HB2 -0.01 0.12 -0.34 -0.04 3.95 3.68 1c4gA1 SER 116 HB3 0.03 -0.22 0.24 -0.04 3.93 3.94 1c4gA1 HIS 117 H 0.06 0.16 0.21 -0.55 8.41 8.29 1c4gA1 HIS 117 HA -0.12 0.01 0.36 -0.75 4.63 4.13 1c4gA1 HIS 117 HB2 -0.07 0.00 0.10 -0.04 3.26 3.25 1c4gA1 HIS 117 HB3 -0.01 -0.06 0.09 -0.04 3.20 3.18 1c4gA1 HIS 117 HD2 -0.05 0.00 -0.19 -0.04 6.97 6.68 1c4gA1 HIS 117 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.72 1c4gA1 ASN 118 H -0.50 0.34 -0.20 -0.55 8.53 7.62 1c4gA1 ASN 118 HA -0.27 0.05 0.53 -0.75 4.76 4.32 1c4gA1 ASN 118 HB2 -0.24 0.04 0.04 -0.04 2.88 2.68 1c4gA1 ASN 118 HB3 -0.17 0.02 0.04 -0.04 2.79 2.63 1c4gA1 ASN 118 HD21 -0.10 -0.04 -0.02 -0.04 7.03 6.83 1c4gA1 ASN 118 HD22 -0.12 0.04 0.02 -0.04 7.74 7.63 1c4gA1 PRO 119 HA -0.29 0.14 0.56 -0.51 4.44 4.33 1c4gA1 PRO 119 HB2 -0.22 -0.08 0.09 -0.04 2.28 2.03 1c4gA1 PRO 119 HB3 -0.51 0.13 0.19 -0.04 2.02 1.79 1c4gA1 PRO 119 HG2 -0.15 -0.03 0.10 -0.04 2.03 1.90 1c4gA1 PRO 119 HG3 -0.37 0.07 0.12 -0.04 2.03 1.82 1c4gA1 PRO 119 HD2 -0.11 0.04 0.26 -0.04 3.68 3.83 1c4gA1 PRO 119 HD3 -0.06 0.18 0.28 -0.04 3.65 4.01 1c4gA1 GLY 120 H 0.06 0.18 0.23 -0.55 8.43 8.36 1c4gA1 GLY 120 HA2 0.13 0.33 1.11 -0.51 4.01 5.07 1c4gA1 GLY 120 HA3 0.43 0.03 0.31 -0.51 4.01 4.27 1c4gA1 GLY 121 H 0.03 0.06 0.18 -0.55 8.43 8.15 1c4gA1 GLY 121 HA2 0.00 0.04 0.47 -0.51 4.01 4.01 1c4gA1 GLY 121 HA3 -0.04 0.04 0.41 -0.51 4.01 3.91 1c4gA1 PRO 122 HA -1.04 0.07 0.32 -0.51 4.44 3.29 1c4gA1 PRO 122 HB2 -0.47 0.07 -0.00 -0.04 2.28 1.84 1c4gA1 PRO 122 HB3 -1.07 0.01 0.12 -0.04 2.02 1.05 1c4gA1 PRO 122 HG2 -0.21 0.07 0.03 -0.04 2.03 1.89 1c4gA1 PRO 122 HG3 -0.24 0.06 0.08 -0.04 2.03 1.89 1c4gA1 PRO 122 HD2 -0.13 0.10 0.23 -0.04 3.68 3.84 1c4gA1 PRO 122 HD3 -0.15 0.10 0.21 -0.04 3.65 3.77 1c4gA1 ASN 123 H -0.14 -0.05 -0.63 -0.55 8.53 7.16 1c4gA1 ASN 123 HA -0.10 0.17 0.82 -0.75 4.76 4.90 1c4gA1 ASN 123 HB2 -0.10 -0.03 -0.03 -0.04 2.88 2.68 1c4gA1 ASN 123 HB3 -0.07 0.00 -0.07 -0.04 2.79 2.61 1c4gA1 ASN 123 HD21 -0.03 0.01 0.04 -0.04 7.03 7.00 1c4gA1 ASN 123 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 1c4gA1 GLY 124 H -0.06 0.37 -0.27 -0.55 8.43 7.92 1c4gA1 GLY 124 HA2 -0.04 0.12 0.47 -0.51 4.01 4.04 1c4gA1 GLY 124 HA3 -0.04 -0.08 0.19 -0.51 4.01 3.57 1c4gA1 ASP 125 H -0.01 0.44 0.06 -0.55 8.40 8.34 1c4gA1 ASP 125 HA 0.05 0.11 1.08 -0.75 4.63 5.12 1c4gA1 ASP 125 HB2 -0.05 0.08 0.04 -0.04 2.71 2.74 1c4gA1 ASP 125 HB3 -0.03 -0.03 -0.18 -0.04 2.70 2.41 1c4gA1 PHE 126 H 0.10 0.56 0.27 -0.55 8.34 8.71 1c4gA1 PHE 126 HA -0.09 0.07 0.81 -0.75 4.62 4.66 1c4gA1 PHE 126 HB2 -0.13 0.08 -0.17 -0.04 3.15 2.90 1c4gA1 PHE 126 HB3 -0.61 -0.03 -0.03 -0.04 3.06 2.35 1c4gA1 PHE 126 HD2 -0.74 0.05 -0.21 -0.04 7.28 6.35 1c4gA1 PHE 126 HE2 -0.09 -0.04 -0.18 -0.04 7.38 7.03 1c4gA1 PHE 126 HZ -0.05 0.00 -0.11 -0.04 7.32 7.12 1c4gA1 GLY 127 H -1.01 0.07 -0.03 -0.55 8.43 6.92 1c4gA1 GLY 127 HA2 -0.18 0.32 1.07 -0.51 4.01 4.71 1c4gA1 GLY 127 HA3 -0.23 -0.02 0.05 -0.51 4.01 3.31 1c4gA1 ILE 128 H -0.08 0.53 0.24 -0.55 8.25 8.39 1c4gA1 ILE 128 HA -0.05 0.25 1.09 -0.75 4.18 4.72 1c4gA1 ILE 128 HB 0.08 -0.03 0.17 -0.04 1.89 2.07 1c4gA1 ILE 128 HG12 0.14 0.02 -0.26 -0.04 1.49 1.36 1c4gA1 ILE 128 HG13 0.14 -0.04 -0.19 -0.04 1.21 1.08 1c4gA1 ILE 128 HG23 0.25 0.01 -0.17 -0.04 0.93 0.98 1c4gA1 ILE 128 HD13 0.33 0.01 -0.11 -0.04 0.88 1.07 1c4gA1 LYS 129 H -0.00 0.61 0.36 -0.55 8.42 8.84 1c4gA1 LYS 129 HA 0.09 0.01 0.77 -0.75 4.32 4.43 1c4gA1 LYS 129 HB2 0.00 -0.03 0.19 -0.04 1.87 1.99 1c4gA1 LYS 129 HB3 0.02 0.01 -0.06 -0.04 1.79 1.71 1c4gA1 LYS 129 HG2 0.01 0.00 -0.19 -0.04 1.46 1.24 1c4gA1 LYS 129 HG3 -0.03 0.14 -0.05 -0.04 1.46 1.48 1c4gA1 LYS 129 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.49 1c4gA1 LYS 129 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 1c4gA1 LYS 129 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.82 1c4gA1 LYS 129 HE3 -0.00 0.10 -0.12 -0.04 2.99 2.93 1c4gA1 PHE 130 H 0.19 0.11 0.15 -0.55 8.34 8.24 1c4gA1 PHE 130 HA 0.03 0.34 1.17 -0.75 4.62 5.42 1c4gA1 PHE 130 HB2 0.08 0.04 -0.07 -0.04 3.15 3.16 1c4gA1 PHE 130 HB3 0.05 -0.10 0.17 -0.04 3.06 3.15 1c4gA1 PHE 130 HD2 0.02 -0.05 -0.09 -0.04 7.28 7.12 1c4gA1 PHE 130 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1c4gA1 PHE 130 HZ 0.01 0.08 -0.09 -0.04 7.32 7.27 1c4gA1 ASN 131 H -0.23 0.62 0.19 -0.55 8.53 8.57 1c4gA1 ASN 131 HA -0.24 0.01 0.58 -0.75 4.76 4.36 1c4gA1 ASN 131 HB2 -0.17 0.01 -0.01 -0.04 2.88 2.67 1c4gA1 ASN 131 HB3 -0.16 0.22 -0.30 -0.04 2.79 2.50 1c4gA1 ASN 131 HD21 -0.09 -0.20 -0.09 -0.04 7.03 6.62 1c4gA1 ASN 131 HD22 -0.10 0.73 0.02 -0.04 7.74 8.36 1c4gA1 ILE 132 H -0.24 0.50 0.03 -0.55 8.25 7.99 1c4gA1 ILE 132 HA -0.40 0.20 0.70 -0.75 4.18 3.92 1c4gA1 ILE 132 HB -0.07 -0.09 0.09 -0.04 1.89 1.78 1c4gA1 ILE 132 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.28 1c4gA1 ILE 132 HG13 -0.10 0.00 -0.10 -0.04 1.21 0.97 1c4gA1 ILE 132 HG23 -0.07 0.01 -0.02 -0.04 0.93 0.81 1c4gA1 ILE 132 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 1c4gA1 SER 133 H -0.05 0.16 0.08 -0.55 8.46 8.10 1c4gA1 SER 133 HA -0.04 0.19 0.39 -0.75 4.49 4.28 1c4gA1 SER 133 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.03 1c4gA1 SER 133 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1c4gA1 ASN 134 H -0.03 0.01 -0.19 -0.55 8.53 7.78 1c4gA1 ASN 134 HA -0.02 0.14 0.24 -0.75 4.76 4.36 1c4gA1 ASN 134 HB2 -0.00 0.07 0.08 -0.04 2.88 2.99 1c4gA1 ASN 134 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1c4gA1 ASN 134 HD21 0.01 -0.07 -0.10 -0.04 7.03 6.83 1c4gA1 ASN 134 HD22 0.01 0.06 -0.07 -0.04 7.74 7.70 1c4gA1 GLY 135 H -0.07 0.58 -0.67 -0.55 8.43 7.72 1c4gA1 GLY 135 HA2 -0.07 0.04 0.28 -0.51 4.01 3.76 1c4gA1 GLY 135 HA3 -0.06 0.15 0.68 -0.51 4.01 4.27 1c4gA1 GLY 136 H -0.04 0.12 -0.36 -0.55 8.43 7.60 1c4gA1 GLY 136 HA2 -0.05 0.09 0.58 -0.51 4.01 4.12 1c4gA1 GLY 136 HA3 0.00 0.14 0.21 -0.51 4.01 3.85 1c4gA1 PRO 137 HA -0.06 0.03 0.33 -0.51 4.44 4.23 1c4gA1 PRO 137 HB2 -0.04 0.04 -0.13 -0.04 2.28 2.10 1c4gA1 PRO 137 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 1c4gA1 PRO 137 HG2 0.10 0.05 -0.32 -0.04 2.03 1.82 1c4gA1 PRO 137 HG3 0.08 -0.09 -0.03 -0.04 2.03 1.95 1c4gA1 PRO 137 HD2 0.07 0.30 0.14 -0.04 3.68 4.16 1c4gA1 PRO 137 HD3 -0.01 0.06 0.10 -0.04 3.65 3.76 1c4gA1 ALA 138 H -0.04 0.37 0.30 -0.55 8.40 8.48 1c4gA1 ALA 138 HA -0.06 0.08 0.54 -0.75 4.34 4.15 1c4gA1 ALA 138 HB3 0.10 -0.00 0.10 -0.04 1.41 1.57 1c4gA1 PRO 139 HA -0.38 0.04 0.49 -0.51 4.44 4.08 1c4gA1 PRO 139 HB2 -0.03 -0.07 -0.00 -0.04 2.28 2.13 1c4gA1 PRO 139 HB3 -0.45 0.12 0.10 -0.04 2.02 1.74 1c4gA1 PRO 139 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 1c4gA1 PRO 139 HG3 -0.03 0.09 0.09 -0.04 2.03 2.13 1c4gA1 PRO 139 HD2 -0.02 0.04 0.27 -0.04 3.68 3.93 1c4gA1 PRO 139 HD3 -0.08 0.35 0.28 -0.04 3.65 4.16 1c4gA1 GLU 140 H -0.02 0.13 0.10 -0.55 8.60 8.27 1c4gA1 GLU 140 HA 0.08 0.06 0.28 -0.75 4.29 3.95 1c4gA1 GLU 140 HB2 0.12 0.05 0.06 -0.04 2.09 2.29 1c4gA1 GLU 140 HB3 0.20 0.02 0.14 -0.04 1.99 2.31 1c4gA1 GLU 140 HG2 0.32 0.02 0.06 -0.04 2.34 2.70 1c4gA1 GLU 140 HG3 0.21 -0.22 0.07 -0.04 2.34 2.36 1c4gA1 ALA 141 H 0.13 0.07 -0.20 -0.55 8.40 7.85 1c4gA1 ALA 141 HA 0.08 0.03 0.25 -0.75 4.34 3.95 1c4gA1 ALA 141 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1c4gA1 ILE 142 H 0.07 0.35 -0.11 -0.55 8.25 8.01 1c4gA1 ILE 142 HA 0.07 0.10 0.38 -0.75 4.18 3.98 1c4gA1 ILE 142 HB 0.15 -0.01 -0.03 -0.04 1.89 1.96 1c4gA1 ILE 142 HG12 0.06 0.19 0.11 -0.04 1.49 1.81 1c4gA1 ILE 142 HG13 0.06 -0.05 0.08 -0.04 1.21 1.26 1c4gA1 ILE 142 HG23 0.15 0.01 0.03 -0.04 0.93 1.08 1c4gA1 ILE 142 HD13 0.06 -0.01 0.00 -0.04 0.88 0.90 1c4gA1 THR 143 H 0.09 0.29 -0.22 -0.55 8.28 7.89 1c4gA1 THR 143 HA 0.11 0.05 0.42 -0.75 4.39 4.22 1c4gA1 THR 143 HB 0.10 -0.00 -0.03 -0.04 4.32 4.35 1c4gA1 THR 143 HG23 0.12 -0.01 -0.02 -0.04 1.22 1.27 1c4gA1 ASP 144 H 0.11 0.62 0.02 -0.55 8.40 8.60 1c4gA1 ASP 144 HA 0.25 0.03 0.49 -0.75 4.63 4.64 1c4gA1 ASP 144 HB2 0.12 0.08 0.01 -0.04 2.71 2.88 1c4gA1 ASP 144 HB3 0.17 -0.00 -0.02 -0.04 2.70 2.80 1c4gA1 LYS 145 H 0.08 0.43 -0.33 -0.55 8.42 8.04 1c4gA1 LYS 145 HA 0.04 -0.01 0.51 -0.75 4.32 4.11 1c4gA1 LYS 145 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 1c4gA1 LYS 145 HB3 0.03 0.18 0.18 -0.04 1.79 2.14 1c4gA1 LYS 145 HG2 -0.00 0.03 -0.11 -0.04 1.46 1.34 1c4gA1 LYS 145 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1c4gA1 LYS 145 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 1c4gA1 LYS 145 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1c4gA1 LYS 145 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1c4gA1 LYS 145 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1c4gA1 ILE 146 H 0.03 0.44 -0.14 -0.55 8.25 8.03 1c4gA1 ILE 146 HA -0.12 0.07 0.32 -0.75 4.18 3.70 1c4gA1 ILE 146 HB -0.04 0.13 0.22 -0.04 1.89 2.15 1c4gA1 ILE 146 HG12 -0.24 0.05 -0.04 -0.04 1.49 1.22 1c4gA1 ILE 146 HG13 -0.05 0.30 0.15 -0.04 1.21 1.57 1c4gA1 ILE 146 HG23 -0.60 -0.03 -0.10 -0.04 0.93 0.16 1c4gA1 ILE 146 HD13 -0.15 -0.06 -0.02 -0.04 0.88 0.61 1c4gA1 PHE 147 H 0.21 0.42 -0.10 -0.55 8.34 8.31 1c4gA1 PHE 147 HA 0.05 0.09 0.44 -0.75 4.62 4.44 1c4gA1 PHE 147 HB2 0.07 -0.02 0.19 -0.04 3.15 3.35 1c4gA1 PHE 147 HB3 0.04 0.21 0.27 -0.04 3.06 3.54 1c4gA1 PHE 147 HD2 0.06 0.01 -0.04 -0.04 7.28 7.28 1c4gA1 PHE 147 HE2 0.05 0.12 -0.03 -0.04 7.38 7.48 1c4gA1 PHE 147 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 1c4gA1 GLN 148 H 0.07 0.70 -0.05 -0.55 8.47 8.65 1c4gA1 GLN 148 HA -0.20 -0.06 0.21 -0.75 4.36 3.55 1c4gA1 GLN 148 HB2 -0.01 0.09 0.21 -0.04 2.15 2.41 1c4gA1 GLN 148 HB3 -0.03 0.03 0.02 -0.04 2.02 1.99 1c4gA1 GLN 148 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.31 1c4gA1 GLN 148 HG3 -0.08 -0.03 0.07 -0.04 2.39 2.32 1c4gA1 GLN 148 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.82 1c4gA1 GLN 148 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1c4gA1 ILE 149 H -0.03 0.45 -0.42 -0.55 8.25 7.70 1c4gA1 ILE 149 HA -0.04 0.06 0.71 -0.75 4.18 4.16 1c4gA1 ILE 149 HB -0.07 0.05 0.07 -0.04 1.89 1.89 1c4gA1 ILE 149 HG12 -0.03 -0.07 -0.06 -0.04 1.49 1.28 1c4gA1 ILE 149 HG13 -0.04 0.25 0.01 -0.04 1.21 1.39 1c4gA1 ILE 149 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1c4gA1 ILE 149 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.65 1c4gA1 SER 150 H -0.00 0.52 -0.02 -0.55 8.46 8.41 1c4gA1 SER 150 HA 0.00 -0.03 0.37 -0.75 4.49 4.08 1c4gA1 SER 150 HB2 0.18 0.15 0.20 -0.04 3.95 4.44 1c4gA1 SER 150 HB3 0.12 -0.13 0.06 -0.04 3.93 3.94 1c4gA1 LYS 151 H -0.08 0.31 -0.33 -0.55 8.42 7.77 1c4gA1 LYS 151 HA -0.02 0.09 0.58 -0.75 4.32 4.21 1c4gA1 LYS 151 HB2 -0.09 -0.07 -0.01 -0.04 1.87 1.65 1c4gA1 LYS 151 HB3 -0.19 -0.01 0.04 -0.04 1.79 1.59 1c4gA1 LYS 151 HG2 -0.19 0.10 0.04 -0.04 1.46 1.37 1c4gA1 LYS 151 HG3 -0.09 -0.01 0.04 -0.04 1.46 1.35 1c4gA1 LYS 151 HD2 -0.19 -0.07 -0.02 -0.04 1.69 1.36 1c4gA1 LYS 151 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 1c4gA1 LYS 151 HE2 -0.07 0.05 -0.05 -0.04 2.99 2.88 1c4gA1 LYS 151 HE3 -0.07 -0.04 -0.09 -0.04 2.99 2.75 1c4gA1 THR 152 H -0.04 0.27 -0.16 -0.55 8.28 7.80 1c4gA1 THR 152 HA -0.02 0.17 0.80 -0.75 4.39 4.59 1c4gA1 THR 152 HB -0.02 -0.05 0.20 -0.04 4.32 4.41 1c4gA1 THR 152 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 1c4gA1 ILE 153 H 0.00 0.18 -0.50 -0.55 8.25 7.39 1c4gA1 ILE 153 HA 0.00 0.07 0.72 -0.75 4.18 4.22 1c4gA1 ILE 153 HB 0.00 0.23 0.02 -0.04 1.89 2.11 1c4gA1 ILE 153 HG12 0.06 -0.07 -0.21 -0.04 1.49 1.23 1c4gA1 ILE 153 HG13 0.02 0.00 0.05 -0.04 1.21 1.24 1c4gA1 ILE 153 HG23 0.05 0.00 -0.09 -0.04 0.93 0.86 1c4gA1 ILE 153 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1c4gA1 GLU 154 H 0.01 0.08 0.20 -0.55 8.60 8.34 1c4gA1 GLU 154 HA 0.02 0.25 0.94 -0.75 4.29 4.75 1c4gA1 GLU 154 HB2 0.00 0.05 0.00 -0.04 2.09 2.10 1c4gA1 GLU 154 HB3 0.00 -0.04 0.07 -0.04 1.99 1.99 1c4gA1 GLU 154 HG2 0.00 0.03 0.13 -0.04 2.34 2.46 1c4gA1 GLU 154 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1c4gA1 GLU 155 H 0.03 0.16 0.18 -0.55 8.60 8.41 1c4gA1 GLU 155 HA 0.02 0.04 0.71 -0.75 4.29 4.31 1c4gA1 GLU 155 HB2 -0.07 0.02 -0.24 -0.04 2.09 1.76 1c4gA1 GLU 155 HB3 -0.02 0.02 -0.19 -0.04 1.99 1.75 1c4gA1 GLU 155 HG2 -0.00 -0.06 -0.08 -0.04 2.34 2.15 1c4gA1 GLU 155 HG3 -0.00 0.03 -0.46 -0.04 2.34 1.87 1c4gA1 TYR 156 H -0.17 0.65 0.08 -0.55 8.29 8.31 1c4gA1 TYR 156 HA -0.01 0.12 0.69 -0.75 4.56 4.60 1c4gA1 TYR 156 HB2 -0.01 0.05 -0.00 -0.04 3.06 3.05 1c4gA1 TYR 156 HB3 0.00 -0.01 -0.26 -0.04 2.98 2.68 1c4gA1 TYR 156 HD2 0.01 0.06 -0.37 -0.04 7.15 6.81 1c4gA1 TYR 156 HE2 0.02 -0.01 -0.14 -0.04 6.85 6.68 1c4gA1 ALA 157 H 0.08 0.18 0.07 -0.55 8.40 8.18 1c4gA1 ALA 157 HA -0.05 0.03 0.64 -0.75 4.34 4.21 1c4gA1 ALA 157 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 1c4gA1 ILE 158 H -0.04 0.53 0.35 -0.55 8.25 8.54 1c4gA1 ILE 158 HA 0.03 0.30 0.85 -0.75 4.18 4.61 1c4gA1 ILE 158 HB 0.39 0.03 -0.34 -0.04 1.89 1.93 1c4gA1 ILE 158 HG12 0.04 -0.04 -0.37 -0.04 1.49 1.08 1c4gA1 ILE 158 HG13 0.06 0.01 -0.28 -0.04 1.21 0.96 1c4gA1 ILE 158 HG23 0.01 -0.00 0.00 -0.04 0.93 0.90 1c4gA1 ILE 158 HD13 0.16 -0.02 -0.13 -0.04 0.88 0.85 1c4gA1 CYS 159 H -0.04 0.43 0.12 -0.55 8.50 8.46 1c4gA1 CYS 159 HA -0.04 0.28 0.95 -0.75 4.58 5.02 1c4gA1 CYS 159 HB2 -0.11 -0.03 0.25 -0.04 2.97 3.03 1c4gA1 CYS 159 HB3 -0.08 -0.06 -0.01 -0.04 2.97 2.78 1c4gA1 PRO 160 HA -0.00 0.05 0.24 -0.51 4.44 4.21 1c4gA1 PRO 160 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 1c4gA1 PRO 160 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1c4gA1 PRO 160 HG2 -0.01 0.00 -0.02 -0.04 2.03 1.96 1c4gA1 PRO 160 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.01 1c4gA1 PRO 160 HD2 -0.02 0.16 0.04 -0.04 3.68 3.82 1c4gA1 PRO 160 HD3 -0.02 0.35 -0.08 -0.04 3.65 3.87 1c4gA1 ASP 161 H -0.02 0.14 -0.33 -0.55 8.40 7.64 1c4gA1 ASP 161 HA -0.02 0.20 0.91 -0.75 4.63 4.97 1c4gA1 ASP 161 HB2 -0.01 0.01 0.20 -0.04 2.71 2.88 1c4gA1 ASP 161 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 1c4gA1 LEU 162 H -0.06 0.34 -0.41 -0.55 8.37 7.69 1c4gA1 LEU 162 HA -0.15 0.18 0.85 -0.75 4.35 4.48 1c4gA1 LEU 162 HB2 -0.14 0.05 -0.03 -0.04 1.64 1.48 1c4gA1 LEU 162 HB3 -0.17 -0.05 0.13 -0.04 1.64 1.51 1c4gA1 LEU 162 HG -0.41 0.04 -0.01 -0.04 1.64 1.22 1c4gA1 LEU 162 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.62 1c4gA1 LEU 162 HD23 -0.82 -0.01 -0.26 -0.04 0.89 -0.24 1c4gA1 LYS 163 H -0.05 0.22 -0.08 -0.55 8.42 7.95 1c4gA1 LYS 163 HA -0.04 0.10 0.72 -0.75 4.32 4.34 1c4gA1 LYS 163 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.80 1c4gA1 LYS 163 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1c4gA1 LYS 163 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.22 1c4gA1 LYS 163 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.40 1c4gA1 LYS 163 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1c4gA1 LYS 163 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1c4gA1 LYS 163 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1c4gA1 LYS 163 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1c4gA1 VAL 164 H -0.02 0.18 0.13 -0.55 8.24 7.98 1c4gA1 VAL 164 HA 0.14 0.26 1.07 -0.75 4.13 4.85 1c4gA1 VAL 164 HB 0.04 -0.05 -0.03 -0.04 2.12 2.04 1c4gA1 VAL 164 HG13 0.19 0.00 -0.24 -0.04 0.97 0.88 1c4gA1 VAL 164 HG23 -0.05 0.04 -0.30 -0.04 0.95 0.61 1c4gA1 ASP 165 H 0.09 0.24 0.07 -0.55 8.40 8.26 1c4gA1 ASP 165 HA 0.02 0.08 0.71 -0.75 4.63 4.68 1c4gA1 ASP 165 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 1c4gA1 ASP 165 HB3 0.03 0.07 0.22 -0.04 2.70 2.98 1c4gA1 LEU 166 H 0.00 0.29 0.15 -0.55 8.37 8.27 1c4gA1 LEU 166 HA 0.01 0.20 0.25 -0.75 4.35 4.06 1c4gA1 LEU 166 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 1c4gA1 LEU 166 HB3 -0.01 -0.16 -0.06 -0.04 1.64 1.37 1c4gA1 LEU 166 HG 0.01 0.05 -0.09 -0.04 1.64 1.57 1c4gA1 LEU 166 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.82 1c4gA1 LEU 166 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 1c4gA1 GLY 167 H -0.00 0.02 -0.37 -0.55 8.43 7.53 1c4gA1 GLY 167 HA2 -0.01 0.02 0.55 -0.51 4.01 4.05 1c4gA1 GLY 167 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 1c4gA1 VAL 168 H -0.00 0.14 -0.19 -0.55 8.24 7.64 1c4gA1 VAL 168 HA -0.01 0.04 0.58 -0.75 4.13 3.99 1c4gA1 VAL 168 HB -0.00 -0.10 0.04 -0.04 2.12 2.01 1c4gA1 VAL 168 HG13 -0.00 0.04 0.01 -0.04 0.97 0.97 1c4gA1 VAL 168 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 1c4gA1 LEU 169 H -0.01 0.06 0.18 -0.55 8.37 8.05 1c4gA1 LEU 169 HA -0.01 0.15 0.44 -0.75 4.35 4.18 1c4gA1 LEU 169 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.68 1c4gA1 LEU 169 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.58 1c4gA1 LEU 169 HG -0.01 0.01 0.06 -0.04 1.64 1.65 1c4gA1 LEU 169 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 1c4gA1 LEU 169 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 1c4gA1 GLY 170 H -0.02 0.42 0.31 -0.55 8.43 8.59 1c4gA1 GLY 170 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.74 1c4gA1 GLY 170 HA3 -0.03 0.20 0.78 -0.51 4.01 4.45 1c4gA1 LYS 171 H -0.04 0.11 0.18 -0.55 8.42 8.11 1c4gA1 LYS 171 HA -0.06 0.22 1.02 -0.75 4.32 4.75 1c4gA1 LYS 171 HB2 -0.05 -0.07 0.11 -0.04 1.87 1.82 1c4gA1 LYS 171 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.73 1c4gA1 LYS 171 HG2 -0.08 0.05 -0.09 -0.04 1.46 1.30 1c4gA1 LYS 171 HG3 -0.06 0.00 -0.01 -0.04 1.46 1.35 1c4gA1 LYS 171 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 1c4gA1 LYS 171 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1c4gA1 LYS 171 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.82 1c4gA1 LYS 171 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1c4gA1 GLN 172 H -0.12 0.55 0.32 -0.55 8.47 8.68 1c4gA1 GLN 172 HA -0.20 0.11 0.66 -0.75 4.36 4.18 1c4gA1 GLN 172 HB2 -0.61 0.05 -0.01 -0.04 2.15 1.54 1c4gA1 GLN 172 HB3 -0.23 -0.00 0.12 -0.04 2.02 1.87 1c4gA1 GLN 172 HG2 -0.07 0.01 -0.31 -0.04 2.40 1.99 1c4gA1 GLN 172 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.37 1c4gA1 GLN 172 HE21 0.07 -0.14 0.02 -0.04 6.97 6.88 1c4gA1 GLN 172 HE22 -0.13 0.07 -0.01 -0.04 7.69 7.59 1c4gA1 GLN 173 H -0.32 0.13 0.15 -0.55 8.47 7.88 1c4gA1 GLN 173 HA -0.19 0.33 1.06 -0.75 4.36 4.80 1c4gA1 GLN 173 HB2 -0.14 -0.06 0.01 -0.04 2.15 1.92 1c4gA1 GLN 173 HB3 -0.08 0.06 -0.06 -0.04 2.02 1.90 1c4gA1 GLN 173 HG2 -0.13 -0.11 -0.16 -0.04 2.40 1.96 1c4gA1 GLN 173 HG3 -0.09 -0.01 -0.06 -0.04 2.39 2.19 1c4gA1 GLN 173 HE21 -0.04 0.08 -0.08 -0.04 6.97 6.89 1c4gA1 GLN 173 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.51 1c4gA1 PHE 174 H 0.11 0.62 0.21 -0.55 8.34 8.73 1c4gA1 PHE 174 HA 0.04 0.11 0.88 -0.75 4.62 4.90 1c4gA1 PHE 174 HB2 0.26 0.06 0.08 -0.04 3.15 3.51 1c4gA1 PHE 174 HB3 0.13 0.03 -0.00 -0.04 3.06 3.18 1c4gA1 PHE 174 HD2 0.02 0.07 -0.09 -0.04 7.28 7.24 1c4gA1 PHE 174 HE2 0.00 -0.04 -0.08 -0.04 7.38 7.22 1c4gA1 PHE 174 HZ 0.01 -0.11 -0.09 -0.04 7.32 7.10 1c4gA1 ASP 175 H 0.15 0.18 0.11 -0.55 8.40 8.30 1c4gA1 ASP 175 HA 0.11 0.17 1.07 -0.75 4.63 5.22 1c4gA1 ASP 175 HB2 0.05 -0.03 0.12 -0.04 2.71 2.82 1c4gA1 ASP 175 HB3 0.04 0.02 -0.03 -0.04 2.70 2.69 1c4gA1 LEU 176 H 0.09 0.22 0.08 -0.55 8.37 8.21 1c4gA1 LEU 176 HA 0.05 0.43 1.00 -0.75 4.35 5.07 1c4gA1 LEU 176 HB2 0.01 0.03 -0.17 -0.04 1.64 1.47 1c4gA1 LEU 176 HB3 0.01 0.07 -0.10 -0.04 1.64 1.57 1c4gA1 LEU 176 HG 0.07 0.00 -0.00 -0.04 1.64 1.67 1c4gA1 LEU 176 HD13 -0.07 0.02 -0.19 -0.04 0.93 0.64 1c4gA1 LEU 176 HD23 0.14 -0.06 -0.30 -0.04 0.89 0.63 1c4gA1 GLU 177 H 0.02 0.33 0.12 -0.55 8.60 8.52 1c4gA1 GLU 177 HA 0.03 -0.11 0.31 -0.75 4.29 3.77 1c4gA1 GLU 177 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1c4gA1 GLU 177 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1c4gA1 GLU 177 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 1c4gA1 GLU 177 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1c4gA1 ASN 178 H 0.04 0.02 0.11 -0.55 8.53 8.15 1c4gA1 ASN 178 HA 0.06 -0.08 0.35 -0.75 4.76 4.34 1c4gA1 ASN 178 HB2 0.02 0.08 -0.08 -0.04 2.88 2.86 1c4gA1 ASN 178 HB3 0.03 -0.01 0.15 -0.04 2.79 2.93 1c4gA1 ASN 178 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1c4gA1 ASN 178 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1c4gA1 LYS 179 H 0.08 0.15 -0.19 -0.55 8.42 7.90 1c4gA1 LYS 179 HA 0.09 0.01 0.47 -0.75 4.32 4.14 1c4gA1 LYS 179 HB2 0.05 0.11 -0.36 -0.04 1.87 1.63 1c4gA1 LYS 179 HB3 0.07 0.06 0.08 -0.04 1.79 1.96 1c4gA1 LYS 179 HG2 0.07 0.01 0.03 -0.04 1.46 1.53 1c4gA1 LYS 179 HG3 0.06 -0.08 0.16 -0.04 1.46 1.56 1c4gA1 LYS 179 HD2 0.02 0.09 -0.02 -0.04 1.69 1.74 1c4gA1 LYS 179 HD3 0.02 0.02 -0.05 -0.04 1.68 1.64 1c4gA1 LYS 179 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1c4gA1 LYS 179 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1c4gA1 PHE 180 H 0.23 0.11 0.02 -0.55 8.34 8.15 1c4gA1 PHE 180 HA 0.02 -0.02 0.36 -0.75 4.62 4.22 1c4gA1 PHE 180 HB2 0.02 -0.03 0.13 -0.04 3.15 3.22 1c4gA1 PHE 180 HB3 0.02 0.01 0.03 -0.04 3.06 3.08 1c4gA1 PHE 180 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.22 1c4gA1 PHE 180 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1c4gA1 PHE 180 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 1c4gA1 LYS 181 H 0.19 0.03 -0.27 -0.55 8.42 7.81 1c4gA1 LYS 181 HA 0.00 0.13 0.84 -0.75 4.32 4.53 1c4gA1 LYS 181 HB2 0.10 -0.01 0.10 -0.04 1.87 2.02 1c4gA1 LYS 181 HB3 0.07 0.10 0.03 -0.04 1.79 1.95 1c4gA1 LYS 181 HG2 0.11 0.02 -0.02 -0.04 1.46 1.52 1c4gA1 LYS 181 HG3 0.16 0.00 -0.11 -0.04 1.46 1.47 1c4gA1 LYS 181 HD2 0.34 -0.14 -0.06 -0.04 1.69 1.79 1c4gA1 LYS 181 HD3 0.14 0.04 0.00 -0.04 1.68 1.82 1c4gA1 LYS 181 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.01 1c4gA1 LYS 181 HE3 0.12 0.04 -0.04 -0.04 2.99 3.07 1c4gA1 PRO 182 HA 0.10 0.06 0.57 -0.51 4.44 4.66 1c4gA1 PRO 182 HB2 0.01 -0.04 -0.07 -0.04 2.28 2.14 1c4gA1 PRO 182 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 1c4gA1 PRO 182 HG2 -0.04 -0.05 0.06 -0.04 2.03 1.96 1c4gA1 PRO 182 HG3 -0.04 0.02 0.07 -0.04 2.03 2.05 1c4gA1 PRO 182 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1c4gA1 PRO 182 HD3 -0.07 0.29 0.41 -0.04 3.65 4.24 1c4gA1 PHE 183 H 0.27 0.29 0.33 -0.55 8.34 8.68 1c4gA1 PHE 183 HA 0.07 0.26 0.65 -0.75 4.62 4.84 1c4gA1 PHE 183 HB2 0.07 0.04 0.12 -0.04 3.15 3.34 1c4gA1 PHE 183 HB3 0.15 -0.12 0.18 -0.04 3.06 3.23 1c4gA1 PHE 183 HD2 0.06 0.16 -0.04 -0.04 7.28 7.41 1c4gA1 PHE 183 HE2 -0.01 -0.08 -0.25 -0.04 7.38 7.00 1c4gA1 PHE 183 HZ 0.02 -0.12 -0.11 -0.04 7.32 7.07 1c4gA1 THR 184 H -0.20 0.86 0.49 -0.55 8.28 8.89 1c4gA1 THR 184 HA -0.18 0.23 1.13 -0.75 4.39 4.82 1c4gA1 THR 184 HB -0.12 0.02 0.16 -0.04 4.32 4.35 1c4gA1 THR 184 HG23 -0.10 -0.05 -0.18 -0.04 1.22 0.85 1c4gA1 VAL 185 H -0.15 0.63 0.34 -0.55 8.24 8.50 1c4gA1 VAL 185 HA -0.17 0.16 1.06 -0.75 4.13 4.42 1c4gA1 VAL 185 HB 0.11 -0.04 0.14 -0.04 2.12 2.28 1c4gA1 VAL 185 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1c4gA1 VAL 185 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.74 1c4gA1 GLU 186 H -0.06 0.73 0.30 -0.55 8.60 9.02 1c4gA1 GLU 186 HA -0.04 0.19 1.09 -0.75 4.29 4.77 1c4gA1 GLU 186 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.97 1c4gA1 GLU 186 HB3 -0.03 -0.02 0.18 -0.04 1.99 2.08 1c4gA1 GLU 186 HG2 -0.02 -0.04 -0.25 -0.04 2.34 1.99 1c4gA1 GLU 186 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1c4gA1 ILE 187 H -0.02 0.63 0.23 -0.55 8.25 8.53 1c4gA1 ILE 187 HA -0.00 0.36 0.90 -0.75 4.18 4.68 1c4gA1 ILE 187 HB -0.01 0.15 0.19 -0.04 1.89 2.18 1c4gA1 ILE 187 HG12 0.01 0.00 -0.18 -0.04 1.49 1.28 1c4gA1 ILE 187 HG13 0.01 -0.11 -0.30 -0.04 1.21 0.77 1c4gA1 ILE 187 HG23 -0.00 -0.04 -0.37 -0.04 0.93 0.47 1c4gA1 ILE 187 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 1c4gA1 VAL 188 H -0.00 0.58 0.23 -0.55 8.24 8.50 1c4gA1 VAL 188 HA -0.01 0.04 0.54 -0.75 4.13 3.95 1c4gA1 VAL 188 HB 0.00 0.11 -0.05 -0.04 2.12 2.15 1c4gA1 VAL 188 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1c4gA1 VAL 188 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 1c4gA1 ASP 189 H -0.00 0.11 0.14 -0.55 8.40 8.10 1c4gA1 ASP 189 HA -0.02 0.10 0.66 -0.75 4.63 4.62 1c4gA1 ASP 189 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 1c4gA1 ASP 189 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.62 1c4gA1 SER 190 H -0.05 0.15 0.22 -0.55 8.46 8.23 1c4gA1 SER 190 HA 0.01 0.18 0.44 -0.75 4.49 4.36 1c4gA1 SER 190 HB2 -0.19 -0.12 0.13 -0.04 3.95 3.73 1c4gA1 SER 190 HB3 -0.07 -0.04 -0.02 -0.04 3.93 3.76 1c4gA1 VAL 191 H -0.12 0.07 -0.03 -0.55 8.24 7.61 1c4gA1 VAL 191 HA 0.11 0.09 0.46 -0.75 4.13 4.04 1c4gA1 VAL 191 HB -0.07 0.02 0.06 -0.04 2.12 2.09 1c4gA1 VAL 191 HG13 0.10 0.01 -0.14 -0.04 0.97 0.89 1c4gA1 VAL 191 HG23 -0.57 0.01 -0.10 -0.04 0.95 0.24 1c4gA1 GLU 192 H 0.01 0.04 -0.21 -0.55 8.60 7.90 1c4gA1 GLU 192 HA 0.04 0.05 0.17 -0.75 4.29 3.80 1c4gA1 GLU 192 HB2 0.01 -0.05 0.07 -0.04 2.09 2.09 1c4gA1 GLU 192 HB3 0.03 -0.02 0.07 -0.04 1.99 2.02 1c4gA1 GLU 192 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 1c4gA1 GLU 192 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1c4gA1 ALA 193 H 0.06 0.19 -0.05 -0.55 8.40 8.06 1c4gA1 ALA 193 HA 0.03 0.09 0.44 -0.75 4.34 4.14 1c4gA1 ALA 193 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 1c4gA1 TYR 194 H 0.24 0.16 -0.26 -0.55 8.29 7.88 1c4gA1 TYR 194 HA 0.06 0.07 0.32 -0.75 4.56 4.25 1c4gA1 TYR 194 HB2 0.10 -0.03 0.09 -0.04 3.06 3.18 1c4gA1 TYR 194 HB3 0.20 0.19 0.16 -0.04 2.98 3.49 1c4gA1 TYR 194 HD2 0.19 0.08 -0.09 -0.04 7.15 7.29 1c4gA1 TYR 194 HE2 0.08 0.00 -0.13 -0.04 6.85 6.76 1c4gA1 ALA 195 H 0.13 0.55 -0.12 -0.55 8.40 8.41 1c4gA1 ALA 195 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 1c4gA1 ALA 195 HB3 0.08 0.01 -0.02 -0.04 1.41 1.43 1c4gA1 THR 196 H -0.01 0.62 -0.07 -0.55 8.28 8.27 1c4gA1 THR 196 HA -0.10 -0.01 0.38 -0.75 4.39 3.91 1c4gA1 THR 196 HB -0.02 0.10 0.09 -0.04 4.32 4.45 1c4gA1 THR 196 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1c4gA1 MET 197 H -0.07 0.48 -0.35 -0.55 8.47 7.99 1c4gA1 MET 197 HA -0.06 0.07 0.49 -0.75 4.52 4.26 1c4gA1 MET 197 HB2 -0.01 0.05 0.08 -0.04 2.15 2.22 1c4gA1 MET 197 HB3 -0.08 0.03 0.12 -0.04 2.03 2.06 1c4gA1 MET 197 HG2 -0.02 -0.02 -0.04 -0.04 2.63 2.50 1c4gA1 MET 197 HG3 -0.01 0.06 -0.01 -0.04 2.56 2.56 1c4gA1 MET 197 HE3 0.12 -0.02 -0.06 -0.04 2.10 2.10 1c4gA1 LEU 198 H -0.20 0.47 0.01 -0.55 8.37 8.10 1c4gA1 LEU 198 HA -0.05 0.00 0.35 -0.75 4.35 3.90 1c4gA1 LEU 198 HB2 0.11 0.08 0.04 -0.04 1.64 1.83 1c4gA1 LEU 198 HB3 0.44 -0.07 -0.00 -0.04 1.64 1.97 1c4gA1 LEU 198 HG -0.62 0.23 -0.01 -0.04 1.64 1.19 1c4gA1 LEU 198 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1c4gA1 LEU 198 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.86 1c4gA1 ARG 199 H -0.31 0.51 -0.36 -0.55 8.46 7.75 1c4gA1 ARG 199 HA -1.57 -0.06 0.40 -0.75 4.34 2.36 1c4gA1 ARG 199 HB2 -0.34 0.16 0.16 -0.04 1.90 1.85 1c4gA1 ARG 199 HB3 -0.26 0.11 0.04 -0.04 1.80 1.64 1c4gA1 ARG 199 HG2 -0.23 -0.01 -0.02 -0.04 1.67 1.37 1c4gA1 ARG 199 HG3 -0.59 -0.07 0.07 -0.04 1.67 1.04 1c4gA1 ARG 199 HD2 -0.13 -0.02 -0.04 -0.04 3.22 2.99 1c4gA1 ARG 199 HD3 -0.41 -0.03 -0.05 -0.04 3.22 2.69 1c4gA1 ASN 200 H -0.17 0.38 -0.19 -0.55 8.53 8.00 1c4gA1 ASN 200 HA -0.10 0.10 0.66 -0.75 4.76 4.66 1c4gA1 ASN 200 HB2 -0.07 0.09 0.11 -0.04 2.88 2.97 1c4gA1 ASN 200 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.79 1c4gA1 ASN 200 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 1c4gA1 ASN 200 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1c4gA1 ILE 201 H -0.17 0.26 -0.54 -0.55 8.25 7.26 1c4gA1 ILE 201 HA -0.10 0.11 0.86 -0.75 4.18 4.30 1c4gA1 ILE 201 HB -0.41 0.05 0.13 -0.04 1.89 1.62 1c4gA1 ILE 201 HG12 -0.25 -0.04 -0.01 -0.04 1.49 1.15 1c4gA1 ILE 201 HG13 -0.12 0.10 -0.22 -0.04 1.21 0.93 1c4gA1 ILE 201 HG23 -0.95 -0.05 -0.11 -0.04 0.93 -0.23 1c4gA1 ILE 201 HD13 -0.24 -0.03 -0.14 -0.04 0.88 0.43 1c4gA1 PHE 202 H 0.08 0.46 0.13 -0.55 8.34 8.46 1c4gA1 PHE 202 HA 0.06 0.21 1.07 -0.75 4.62 5.21 1c4gA1 PHE 202 HB2 0.39 -0.00 -0.07 -0.04 3.15 3.43 1c4gA1 PHE 202 HB3 0.06 -0.02 0.03 -0.04 3.06 3.09 1c4gA1 PHE 202 HD2 0.12 0.06 -0.04 -0.04 7.28 7.38 1c4gA1 PHE 202 HE2 -0.21 -0.06 -0.09 -0.04 7.38 6.98 1c4gA1 PHE 202 HZ -1.03 0.06 -0.05 -0.04 7.32 6.25 1c4gA1 ASP 203 H 0.23 0.20 0.13 -0.55 8.40 8.41 1c4gA1 ASP 203 HA 0.15 0.22 0.79 -0.75 4.63 5.03 1c4gA1 ASP 203 HB2 0.09 0.13 0.17 -0.04 2.71 3.07 1c4gA1 ASP 203 HB3 0.08 -0.05 0.29 -0.04 2.70 2.98 1c4gA1 PHE 204 H 0.37 0.45 0.13 -0.55 8.34 8.73 1c4gA1 PHE 204 HA 0.02 0.02 0.20 -0.75 4.62 4.11 1c4gA1 PHE 204 HB2 0.02 0.08 0.15 -0.04 3.15 3.37 1c4gA1 PHE 204 HB3 0.01 0.04 0.04 -0.04 3.06 3.10 1c4gA1 PHE 204 HD2 0.07 -0.02 -0.18 -0.04 7.28 7.10 1c4gA1 PHE 204 HE2 0.19 -0.01 -0.11 -0.04 7.38 7.40 1c4gA1 PHE 204 HZ 0.07 -0.10 -0.21 -0.04 7.32 7.05 1c4gA1 ASN 205 H 0.12 0.07 -0.32 -0.55 8.53 7.86 1c4gA1 ASN 205 HA 0.05 0.19 0.63 -0.75 4.76 4.87 1c4gA1 ASN 205 HB2 0.05 -0.04 0.08 -0.04 2.88 2.94 1c4gA1 ASN 205 HB3 0.03 0.05 -0.03 -0.04 2.79 2.79 1c4gA1 ASN 205 HD21 0.05 0.05 -0.03 -0.04 7.03 7.07 1c4gA1 ASN 205 HD22 0.08 -0.09 0.01 -0.04 7.74 7.69 1c4gA1 ALA 206 H 0.05 0.10 -0.04 -0.55 8.40 7.96 1c4gA1 ALA 206 HA -0.00 0.06 0.37 -0.75 4.34 4.01 1c4gA1 ALA 206 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1c4gA1 LEU 207 H -0.03 0.34 -0.36 -0.55 8.37 7.76 1c4gA1 LEU 207 HA -0.11 0.07 0.46 -0.75 4.35 4.01 1c4gA1 LEU 207 HB2 -0.21 0.05 -0.01 -0.04 1.64 1.42 1c4gA1 LEU 207 HB3 -0.25 0.03 -0.16 -0.04 1.64 1.22 1c4gA1 LEU 207 HG -0.20 0.01 -0.14 -0.04 1.64 1.27 1c4gA1 LEU 207 HD13 -0.23 0.02 -0.14 -0.04 0.93 0.53 1c4gA1 LEU 207 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.39 1c4gA1 LYS 208 H -0.06 0.33 -0.16 -0.55 8.42 7.97 1c4gA1 LYS 208 HA -0.06 0.24 0.51 -0.75 4.32 4.25 1c4gA1 LYS 208 HB2 -0.01 0.29 0.37 -0.04 1.87 2.48 1c4gA1 LYS 208 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 1c4gA1 LYS 208 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.34 1c4gA1 LYS 208 HG3 -0.01 0.11 0.09 -0.04 1.46 1.60 1c4gA1 LYS 208 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1c4gA1 LYS 208 HD3 0.03 -0.11 0.02 -0.04 1.68 1.59 1c4gA1 LYS 208 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1c4gA1 LYS 208 HE3 0.03 0.22 0.05 -0.04 2.99 3.25 1c4gA1 GLU 209 H -0.02 0.48 -0.25 -0.55 8.60 8.26 1c4gA1 GLU 209 HA -0.02 0.03 0.36 -0.75 4.29 3.91 1c4gA1 GLU 209 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1c4gA1 GLU 209 HB3 -0.02 0.16 0.08 -0.04 1.99 2.17 1c4gA1 GLU 209 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1c4gA1 GLU 209 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1c4gA1 LEU 210 H -0.05 0.33 -0.23 -0.55 8.37 7.88 1c4gA1 LEU 210 HA -0.04 -0.01 0.45 -0.75 4.35 3.99 1c4gA1 LEU 210 HB2 -0.06 0.08 0.16 -0.04 1.64 1.78 1c4gA1 LEU 210 HB3 -0.09 0.11 0.21 -0.04 1.64 1.83 1c4gA1 LEU 210 HG -0.09 0.01 0.01 -0.04 1.64 1.53 1c4gA1 LEU 210 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.60 1c4gA1 LEU 210 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.77 1c4gA1 LEU 211 H -0.06 0.52 -0.10 -0.55 8.37 8.18 1c4gA1 LEU 211 HA -0.04 0.01 0.58 -0.75 4.35 4.15 1c4gA1 LEU 211 HB2 -0.05 0.25 -0.02 -0.04 1.64 1.77 1c4gA1 LEU 211 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.50 1c4gA1 LEU 211 HG -0.11 0.17 0.02 -0.04 1.64 1.68 1c4gA1 LEU 211 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.69 1c4gA1 LEU 211 HD23 -0.08 -0.04 -0.09 -0.04 0.89 0.64 1c4gA1 SER 212 H -0.03 0.34 -0.14 -0.55 8.46 8.09 1c4gA1 SER 212 HA -0.01 0.10 0.72 -0.75 4.49 4.55 1c4gA1 SER 212 HB2 -0.01 -0.10 0.21 -0.04 3.95 4.01 1c4gA1 SER 212 HB3 -0.01 0.19 -0.09 -0.04 3.93 3.98 1c4gA1 GLY 213 H -0.02 0.11 -0.10 -0.55 8.43 7.88 1c4gA1 GLY 213 HA2 -0.01 0.18 0.87 -0.51 4.01 4.54 1c4gA1 GLY 213 HA3 -0.01 0.14 0.46 -0.51 4.01 4.09 1c4gA1 PRO 214 HA -0.01 0.04 0.18 -0.51 4.44 4.14 1c4gA1 PRO 214 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 1c4gA1 PRO 214 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 1c4gA1 PRO 214 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 1c4gA1 PRO 214 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1c4gA1 PRO 214 HD2 -0.01 0.33 0.20 -0.04 3.68 4.16 1c4gA1 PRO 214 HD3 -0.01 0.09 0.21 -0.04 3.65 3.90 1c4gA1 ASN 215 H -0.01 -0.08 -0.37 -0.55 8.53 7.52 1c4gA1 ASN 215 HA -0.01 0.10 0.69 -0.75 4.76 4.79 1c4gA1 ASN 215 HB2 -0.01 0.01 -0.09 -0.04 2.88 2.75 1c4gA1 ASN 215 HB3 -0.01 0.06 -0.08 -0.04 2.79 2.72 1c4gA1 ASN 215 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.89 1c4gA1 ASN 215 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 1c4gA1 ARG 216 H -0.01 -0.09 -0.09 -0.55 8.46 7.71 1c4gA1 ARG 216 HA -0.01 0.04 0.19 -0.75 4.34 3.81 1c4gA1 ARG 216 HB2 -0.00 0.01 -0.26 -0.04 1.90 1.61 1c4gA1 ARG 216 HB3 -0.00 0.13 0.33 -0.04 1.80 2.21 1c4gA1 ARG 216 HG2 0.01 -0.07 -0.29 -0.04 1.67 1.28 1c4gA1 ARG 216 HG3 -0.00 0.38 0.03 -0.04 1.67 2.04 1c4gA1 ARG 216 HD2 0.01 -0.00 0.06 -0.04 3.22 3.24 1c4gA1 ARG 216 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1c4gA1 LEU 217 H -0.02 0.58 0.23 -0.55 8.37 8.61 1c4gA1 LEU 217 HA 0.00 0.05 0.68 -0.75 4.35 4.33 1c4gA1 LEU 217 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 1c4gA1 LEU 217 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 1c4gA1 LEU 217 HG 0.03 -0.06 -0.23 -0.04 1.64 1.34 1c4gA1 LEU 217 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1c4gA1 LEU 217 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1c4gA1 LYS 218 H 0.03 0.18 0.18 -0.55 8.42 8.26 1c4gA1 LYS 218 HA 0.07 0.11 0.50 -0.75 4.32 4.25 1c4gA1 LYS 218 HB2 0.06 -0.11 0.39 -0.04 1.87 2.18 1c4gA1 LYS 218 HB3 0.11 0.00 0.11 -0.04 1.79 1.97 1c4gA1 LYS 218 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1c4gA1 LYS 218 HG3 0.00 0.07 0.19 -0.04 1.46 1.68 1c4gA1 LYS 218 HD2 -0.09 0.36 0.21 -0.04 1.69 2.13 1c4gA1 LYS 218 HD3 -0.04 -0.09 0.07 -0.04 1.68 1.57 1c4gA1 LYS 218 HE2 -0.02 0.00 0.11 -0.04 2.99 3.03 1c4gA1 LYS 218 HE3 -0.04 -0.07 0.09 -0.04 2.99 2.92 1c4gA1 ILE 219 H 0.08 0.25 0.29 -0.55 8.25 8.32 1c4gA1 ILE 219 HA 0.13 0.35 0.99 -0.75 4.18 4.90 1c4gA1 ILE 219 HB 0.22 -0.07 -0.07 -0.04 1.89 1.93 1c4gA1 ILE 219 HG12 0.04 0.15 0.12 -0.04 1.49 1.76 1c4gA1 ILE 219 HG13 0.06 -0.06 -0.09 -0.04 1.21 1.08 1c4gA1 ILE 219 HG23 0.07 0.03 -0.18 -0.04 0.93 0.81 1c4gA1 ILE 219 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1c4gA1 ARG 220 H -0.07 0.40 0.31 -0.55 8.46 8.54 1c4gA1 ARG 220 HA -0.13 0.23 0.85 -0.75 4.34 4.53 1c4gA1 ARG 220 HB2 -1.00 0.06 -0.03 -0.04 1.90 0.88 1c4gA1 ARG 220 HB3 -0.33 -0.10 0.17 -0.04 1.80 1.49 1c4gA1 ARG 220 HG2 -0.25 -0.04 -0.08 -0.04 1.67 1.26 1c4gA1 ARG 220 HG3 -0.15 -0.09 -0.19 -0.04 1.67 1.20 1c4gA1 ARG 220 HD2 -0.07 0.01 0.03 -0.04 3.22 3.15 1c4gA1 ARG 220 HD3 -0.19 0.13 0.12 -0.04 3.22 3.24 1c4gA1 ILE 221 H -0.01 0.75 0.24 -0.55 8.25 8.69 1c4gA1 ILE 221 HA -0.04 0.23 1.20 -0.75 4.18 4.81 1c4gA1 ILE 221 HB 0.10 0.06 -0.02 -0.04 1.89 1.99 1c4gA1 ILE 221 HG12 0.26 -0.05 -0.10 -0.04 1.49 1.55 1c4gA1 ILE 221 HG13 0.10 0.08 0.04 -0.04 1.21 1.39 1c4gA1 ILE 221 HG23 0.30 -0.03 -0.18 -0.04 0.93 0.98 1c4gA1 ILE 221 HD13 0.15 0.04 -0.37 -0.04 0.88 0.66 1c4gA1 ASP 222 H -0.08 0.57 0.25 -0.55 8.40 8.60 1c4gA1 ASP 222 HA 0.01 0.28 0.97 -0.75 4.63 5.14 1c4gA1 ASP 222 HB2 -0.06 0.02 0.01 -0.04 2.71 2.65 1c4gA1 ASP 222 HB3 -0.06 -0.06 0.24 -0.04 2.70 2.77 1c4gA1 ALA 223 H 0.08 0.54 0.05 -0.55 8.40 8.52 1c4gA1 ALA 223 HA 0.46 0.04 0.50 -0.75 4.34 4.59 1c4gA1 ALA 223 HB3 0.07 0.04 -0.12 -0.04 1.41 1.37 1c4gA1 MET 224 H -0.01 -0.00 -0.35 -0.55 8.47 7.56 1c4gA1 MET 224 HA -0.06 -0.04 0.31 -0.75 4.52 3.98 1c4gA1 MET 224 HB2 0.08 0.21 -0.16 -0.04 2.15 2.24 1c4gA1 MET 224 HB3 0.10 0.00 0.16 -0.04 2.03 2.25 1c4gA1 MET 224 HG2 0.09 -0.02 0.00 -0.04 2.63 2.66 1c4gA1 MET 224 HG3 0.02 -0.11 -0.01 -0.04 2.56 2.41 1c4gA1 MET 224 HE3 0.01 -0.00 -0.16 -0.04 2.10 1.91 1c4gA1 HIS 225 H -0.33 0.36 -0.00 -0.55 8.41 7.90 1c4gA1 HIS 225 HA 0.07 0.07 0.10 -0.75 4.63 4.12 1c4gA1 HIS 225 HB2 0.23 0.15 -0.15 -0.04 3.26 3.45 1c4gA1 HIS 225 HB3 0.02 -0.17 0.19 -0.04 3.20 3.20 1c4gA1 HIS 225 HD2 0.02 0.08 -0.01 -0.04 6.97 7.02 1c4gA1 HIS 225 HE1 0.06 0.00 -0.02 -0.04 7.75 7.75 1c4gA1 GLY 226 H 0.18 0.31 -0.60 -0.55 8.43 7.76 1c4gA1 GLY 226 HA2 0.29 0.18 0.78 -0.51 4.01 4.75 1c4gA1 GLY 226 HA3 0.32 0.11 0.42 -0.51 4.01 4.35 1c4gA1 VAL 227 H 0.14 0.43 0.36 -0.55 8.24 8.63 1c4gA1 VAL 227 HA 0.07 0.09 0.22 -0.75 4.13 3.76 1c4gA1 VAL 227 HB 0.06 0.04 0.33 -0.04 2.12 2.51 1c4gA1 VAL 227 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1c4gA1 VAL 227 HG23 0.13 -0.00 0.06 -0.04 0.95 1.09 1c4gA1 VAL 228 H 0.03 0.21 -0.38 -0.55 8.24 7.55 1c4gA1 VAL 228 HA 0.02 0.02 0.40 -0.75 4.13 3.82 1c4gA1 VAL 228 HB -0.24 -0.11 0.04 -0.04 2.12 1.78 1c4gA1 VAL 228 HG13 -0.20 0.05 -0.08 -0.04 0.97 0.70 1c4gA1 VAL 228 HG23 -0.66 -0.02 0.04 -0.04 0.95 0.27 1c4gA1 GLY 229 H 0.07 0.54 -0.36 -0.55 8.43 8.14 1c4gA1 GLY 229 HA2 0.03 -0.08 0.28 -0.51 4.01 3.73 1c4gA1 GLY 229 HA3 0.04 0.32 0.31 -0.51 4.01 4.17 1c4gA1 PRO 230 HA -0.04 0.07 0.47 -0.51 4.44 4.42 1c4gA1 PRO 230 HB2 -0.34 -0.03 0.03 -0.04 2.28 1.90 1c4gA1 PRO 230 HB3 -0.13 0.03 0.13 -0.04 2.02 2.00 1c4gA1 PRO 230 HG2 -0.06 0.05 0.09 -0.04 2.03 2.07 1c4gA1 PRO 230 HG3 -0.04 0.06 0.11 -0.04 2.03 2.12 1c4gA1 PRO 230 HD2 0.07 0.21 -0.02 -0.04 3.68 3.90 1c4gA1 PRO 230 HD3 0.02 0.27 0.16 -0.04 3.65 4.05 1c4gA1 TYR 231 H 0.15 0.22 -0.53 -0.55 8.29 7.58 1c4gA1 TYR 231 HA 0.05 -0.01 0.29 -0.75 4.56 4.13 1c4gA1 TYR 231 HB2 -0.10 0.22 0.14 -0.04 3.06 3.29 1c4gA1 TYR 231 HB3 0.05 -0.04 -0.04 -0.04 2.98 2.92 1c4gA1 TYR 231 HD2 0.08 0.12 0.04 -0.04 7.15 7.35 1c4gA1 TYR 231 HE2 -0.05 0.07 -0.04 -0.04 6.85 6.80 1c4gA1 VAL 232 H 0.05 0.61 0.09 -0.55 8.24 8.44 1c4gA1 VAL 232 HA 0.05 -0.06 0.54 -0.75 4.13 3.90 1c4gA1 VAL 232 HB 0.03 0.12 0.12 -0.04 2.12 2.36 1c4gA1 VAL 232 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 1c4gA1 VAL 232 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.83 1c4gA1 LYS 233 H 0.03 0.62 -0.18 -0.55 8.42 8.33 1c4gA1 LYS 233 HA 0.02 0.04 0.44 -0.75 4.32 4.07 1c4gA1 LYS 233 HB2 -0.00 0.07 0.19 -0.04 1.87 2.08 1c4gA1 LYS 233 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1c4gA1 LYS 233 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1c4gA1 LYS 233 HG3 0.02 0.25 -0.02 -0.04 1.46 1.66 1c4gA1 LYS 233 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.51 1c4gA1 LYS 233 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1c4gA1 LYS 233 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1c4gA1 LYS 233 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1c4gA1 LYS 234 H 0.00 0.76 0.13 -0.55 8.42 8.75 1c4gA1 LYS 234 HA 0.01 0.07 0.55 -0.75 4.32 4.20 1c4gA1 LYS 234 HB2 -0.03 0.05 0.13 -0.04 1.87 1.97 1c4gA1 LYS 234 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 1c4gA1 LYS 234 HG2 -0.01 0.04 0.03 -0.04 1.46 1.49 1c4gA1 LYS 234 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1c4gA1 LYS 234 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.51 1c4gA1 LYS 234 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1c4gA1 LYS 234 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1c4gA1 LYS 234 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.93 1c4gA1 ILE 235 H 0.07 0.57 -0.18 -0.55 8.25 8.16 1c4gA1 ILE 235 HA 0.09 0.17 0.74 -0.75 4.18 4.43 1c4gA1 ILE 235 HB 0.13 0.03 0.11 -0.04 1.89 2.12 1c4gA1 ILE 235 HG12 0.16 0.01 -0.13 -0.04 1.49 1.48 1c4gA1 ILE 235 HG13 0.18 -0.00 0.03 -0.04 1.21 1.38 1c4gA1 ILE 235 HG23 0.14 -0.00 -0.15 -0.04 0.93 0.87 1c4gA1 ILE 235 HD13 0.31 -0.03 -0.09 -0.04 0.88 1.04 1c4gA1 LEU 236 H 0.04 0.20 0.12 -0.55 8.37 8.19 1c4gA1 LEU 236 HA -0.06 0.05 0.41 -0.75 4.35 4.00 1c4gA1 LEU 236 HB2 0.04 0.07 0.19 -0.04 1.64 1.89 1c4gA1 LEU 236 HB3 0.01 0.03 -0.08 -0.04 1.64 1.57 1c4gA1 LEU 236 HG 0.01 -0.08 -0.04 -0.04 1.64 1.49 1c4gA1 LEU 236 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1c4gA1 LEU 236 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1c4gA1 CYS 237 H 0.02 0.40 -0.10 -0.55 8.50 8.27 1c4gA1 CYS 237 HA 0.01 0.22 0.73 -0.75 4.58 4.78 1c4gA1 CYS 237 HB2 0.02 0.09 0.30 -0.04 2.97 3.33 1c4gA1 CYS 237 HB3 0.01 -0.01 0.01 -0.04 2.97 2.95 1c4gA1 GLU 238 H 0.02 0.66 0.16 -0.55 8.60 8.90 1c4gA1 GLU 238 HA 0.01 0.01 0.23 -0.75 4.29 3.78 1c4gA1 GLU 238 HB2 0.02 0.03 0.25 -0.04 2.09 2.35 1c4gA1 GLU 238 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 1c4gA1 GLU 238 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1c4gA1 GLU 238 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1c4gA1 GLU 239 H 0.03 0.12 -0.51 -0.55 8.60 7.69 1c4gA1 GLU 239 HA 0.04 0.12 0.82 -0.75 4.29 4.51 1c4gA1 GLU 239 HB2 0.08 0.04 0.13 -0.04 2.09 2.30 1c4gA1 GLU 239 HB3 0.07 0.15 0.23 -0.04 1.99 2.40 1c4gA1 GLU 239 HG2 0.19 -0.00 -0.22 -0.04 2.34 2.27 1c4gA1 GLU 239 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 1c4gA1 LEU 240 H -0.03 0.39 0.03 -0.55 8.37 8.23 1c4gA1 LEU 240 HA -0.05 0.08 0.61 -0.75 4.35 4.23 1c4gA1 LEU 240 HB2 -0.12 0.07 0.16 -0.04 1.64 1.71 1c4gA1 LEU 240 HB3 -0.14 -0.03 0.01 -0.04 1.64 1.44 1c4gA1 LEU 240 HG -0.35 -0.03 -0.03 -0.04 1.64 1.19 1c4gA1 LEU 240 HD13 -0.40 0.05 -0.10 -0.04 0.93 0.44 1c4gA1 LEU 240 HD23 -0.45 -0.03 -0.11 -0.04 0.89 0.26 1c4gA1 GLY 241 H -0.01 0.33 -0.42 -0.55 8.43 7.78 1c4gA1 GLY 241 HA2 -0.00 0.01 0.15 -0.51 4.01 3.65 1c4gA1 GLY 241 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 1c4gA1 ALA 242 H -0.02 0.49 0.03 -0.55 8.40 8.35 1c4gA1 ALA 242 HA -0.00 0.19 0.45 -0.75 4.34 4.22 1c4gA1 ALA 242 HB3 0.00 -0.06 -0.07 -0.04 1.41 1.24 1c4gA1 PRO 243 HA 0.01 0.04 0.47 -0.51 4.44 4.46 1c4gA1 PRO 243 HB2 0.03 -0.13 -0.02 -0.04 2.28 2.12 1c4gA1 PRO 243 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1c4gA1 PRO 243 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1c4gA1 PRO 243 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 1c4gA1 PRO 243 HD2 0.01 0.08 0.29 -0.04 3.68 4.03 1c4gA1 PRO 243 HD3 0.01 0.39 0.28 -0.04 3.65 4.28 1c4gA1 ALA 244 H 0.02 0.16 0.16 -0.55 8.40 8.19 1c4gA1 ALA 244 HA 0.02 0.08 0.39 -0.75 4.34 4.08 1c4gA1 ALA 244 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1c4gA1 ASN 245 H 0.03 0.09 -0.26 -0.55 8.53 7.84 1c4gA1 ASN 245 HA 0.03 0.00 0.14 -0.75 4.76 4.18 1c4gA1 ASN 245 HB2 0.05 0.08 -0.12 -0.04 2.88 2.85 1c4gA1 ASN 245 HB3 0.05 -0.01 0.05 -0.04 2.79 2.84 1c4gA1 ASN 245 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 1c4gA1 ASN 245 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1c4gA1 SER 246 H 0.03 0.49 -0.70 -0.55 8.46 7.74 1c4gA1 SER 246 HA 0.03 0.11 0.65 -0.75 4.49 4.53 1c4gA1 SER 246 HB2 0.03 0.09 -0.05 -0.04 3.95 3.98 1c4gA1 SER 246 HB3 0.04 -0.13 -0.06 -0.04 3.93 3.73 1c4gA1 ALA 247 H 0.03 0.49 -0.02 -0.55 8.40 8.35 1c4gA1 ALA 247 HA 0.05 0.07 0.56 -0.75 4.34 4.26 1c4gA1 ALA 247 HB3 0.03 -0.01 0.07 -0.04 1.41 1.47 1c4gA1 VAL 248 H 0.02 0.64 0.31 -0.55 8.24 8.66 1c4gA1 VAL 248 HA 0.02 0.16 0.90 -0.75 4.13 4.45 1c4gA1 VAL 248 HB 0.01 -0.11 0.06 -0.04 2.12 2.04 1c4gA1 VAL 248 HG13 0.01 0.04 -0.15 -0.04 0.97 0.84 1c4gA1 VAL 248 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 1c4gA1 ASN 249 H 0.01 0.20 0.17 -0.55 8.53 8.36 1c4gA1 ASN 249 HA -0.08 0.06 0.35 -0.75 4.76 4.34 1c4gA1 ASN 249 HB2 -0.16 0.02 0.06 -0.04 2.88 2.76 1c4gA1 ASN 249 HB3 -0.78 -0.19 0.27 -0.04 2.79 2.05 1c4gA1 ASN 249 HD21 0.06 0.06 -0.03 -0.04 7.03 7.08 1c4gA1 ASN 249 HD22 -0.04 -0.04 -0.07 -0.04 7.74 7.55 1c4gA1 CYS 250 H 0.01 0.20 -0.23 -0.55 8.50 7.93 1c4gA1 CYS 250 HA 0.02 0.13 0.53 -0.75 4.58 4.51 1c4gA1 CYS 250 HB2 0.02 0.11 -0.08 -0.04 2.97 2.99 1c4gA1 CYS 250 HB3 0.03 -0.03 0.04 -0.04 2.97 2.97 1c4gA1 VAL 251 H 0.07 0.06 -0.31 -0.55 8.24 7.51 1c4gA1 VAL 251 HA 0.02 0.25 0.84 -0.75 4.13 4.50 1c4gA1 VAL 251 HB 0.07 -0.06 0.04 -0.04 2.12 2.13 1c4gA1 VAL 251 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1c4gA1 VAL 251 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1c4gA1 PRO 252 HA -0.02 0.33 0.26 -0.51 4.44 4.50 1c4gA1 PRO 252 HB2 -0.04 -0.03 0.07 -0.04 2.28 2.24 1c4gA1 PRO 252 HB3 -0.04 0.06 -0.10 -0.04 2.02 1.91 1c4gA1 PRO 252 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 1c4gA1 PRO 252 HG3 0.02 0.04 -0.09 -0.04 2.03 1.96 1c4gA1 PRO 252 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1c4gA1 PRO 252 HD3 0.02 0.34 0.18 -0.04 3.65 4.14 1c4gA1 LEU 253 H -0.10 0.43 0.37 -0.55 8.37 8.52 1c4gA1 LEU 253 HA -0.09 0.20 0.96 -0.75 4.35 4.66 1c4gA1 LEU 253 HB2 -0.15 -0.23 0.14 -0.04 1.64 1.36 1c4gA1 LEU 253 HB3 -0.11 -0.07 0.11 -0.04 1.64 1.54 1c4gA1 LEU 253 HG 0.02 0.35 0.06 -0.04 1.64 2.03 1c4gA1 LEU 253 HD13 -0.33 -0.02 -0.03 -0.04 0.93 0.50 1c4gA1 LEU 253 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 1c4gA1 GLU 254 H -0.09 0.18 0.14 -0.55 8.60 8.29 1c4gA1 GLU 254 HA -0.16 0.28 0.28 -0.75 4.29 3.94 1c4gA1 GLU 254 HB2 0.07 -0.08 0.10 -0.04 2.09 2.14 1c4gA1 GLU 254 HB3 0.16 -0.06 0.02 -0.04 1.99 2.06 1c4gA1 GLU 254 HG2 -0.04 0.25 0.06 -0.04 2.34 2.57 1c4gA1 GLU 254 HG3 -0.01 -0.03 0.13 -0.04 2.34 2.39 1c4gA1 ASP 255 H -0.07 0.05 -0.17 -0.55 8.40 7.66 1c4gA1 ASP 255 HA 0.04 0.09 0.37 -0.75 4.63 4.37 1c4gA1 ASP 255 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 1c4gA1 ASP 255 HB3 -0.06 -0.13 -0.08 -0.04 2.70 2.39 1c4gA1 PHE 256 H -0.25 0.41 -0.50 -0.55 8.34 7.45 1c4gA1 PHE 256 HA 0.05 0.16 0.31 -0.75 4.62 4.38 1c4gA1 PHE 256 HB2 -0.01 0.14 0.25 -0.04 3.15 3.49 1c4gA1 PHE 256 HB3 0.06 0.02 0.18 -0.04 3.06 3.28 1c4gA1 PHE 256 HD2 0.04 0.01 -0.18 -0.04 7.28 7.11 1c4gA1 PHE 256 HE2 0.03 -0.08 0.06 -0.04 7.38 7.35 1c4gA1 PHE 256 HZ 0.01 -0.16 0.05 -0.04 7.32 7.17 1c4gA1 GLY 257 H -0.13 -0.02 -0.31 -0.55 8.43 7.42 1c4gA1 GLY 257 HA2 -0.25 0.00 0.31 -0.51 4.01 3.56 1c4gA1 GLY 257 HA3 -0.45 0.11 0.48 -0.51 4.01 3.63 1c4gA1 GLY 258 H -0.03 0.33 -1.00 -0.55 8.43 7.18 1c4gA1 GLY 258 HA2 -0.04 -0.06 0.32 -0.51 4.01 3.73 1c4gA1 GLY 258 HA3 -0.07 0.15 0.81 -0.51 4.01 4.39 1c4gA1 HIS 259 H -0.28 0.11 -0.07 -0.55 8.41 7.62 1c4gA1 HIS 259 HA 0.11 0.03 0.34 -0.75 4.63 4.36 1c4gA1 HIS 259 HB2 0.11 0.06 0.01 -0.04 3.26 3.40 1c4gA1 HIS 259 HB3 0.10 0.05 0.18 -0.04 3.20 3.48 1c4gA1 HIS 259 HD2 0.15 -0.02 0.02 -0.04 6.97 7.08 1c4gA1 HIS 259 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 1c4gA1 HIS 260 H 0.30 0.13 0.23 -0.55 8.41 8.52 1c4gA1 HIS 260 HA -0.17 0.14 0.90 -0.75 4.63 4.75 1c4gA1 HIS 260 HB2 -0.46 -0.00 0.22 -0.04 3.26 2.98 1c4gA1 HIS 260 HB3 -0.42 0.03 0.11 -0.04 3.20 2.88 1c4gA1 HIS 260 HD2 0.05 -0.05 0.10 -0.04 6.97 7.01 1c4gA1 HIS 260 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 1c4gA1 PRO 261 HA -0.10 0.13 0.24 -0.51 4.44 4.20 1c4gA1 PRO 261 HB2 -0.21 -0.26 -0.04 -0.04 2.28 1.72 1c4gA1 PRO 261 HB3 -0.52 0.10 0.06 -0.04 2.02 1.61 1c4gA1 PRO 261 HG2 -0.33 0.02 -0.19 -0.04 2.03 1.49 1c4gA1 PRO 261 HG3 -0.96 0.06 0.03 -0.04 2.03 1.11 1c4gA1 PRO 261 HD2 -0.29 0.06 0.04 -0.04 3.68 3.46 1c4gA1 PRO 261 HD3 -0.55 0.18 0.22 -0.04 3.65 3.46 1c4gA1 ASP 262 H -0.14 0.17 -0.33 -0.55 8.40 7.55 1c4gA1 ASP 262 HA -0.04 -0.05 0.49 -0.75 4.63 4.29 1c4gA1 ASP 262 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1c4gA1 ASP 262 HB3 -0.28 -0.01 0.08 -0.04 2.70 2.45 1c4gA1 PRO 263 HA -0.14 0.09 0.40 -0.51 4.44 4.28 1c4gA1 PRO 263 HB2 -0.21 -0.05 -0.13 -0.04 2.28 1.84 1c4gA1 PRO 263 HB3 -0.12 0.06 -0.14 -0.04 2.02 1.78 1c4gA1 PRO 263 HG2 -0.07 -0.06 -0.25 -0.04 2.03 1.61 1c4gA1 PRO 263 HG3 -0.03 0.15 -0.73 -0.04 2.03 1.38 1c4gA1 PRO 263 HD2 -0.14 -0.00 0.06 -0.04 3.68 3.55 1c4gA1 PRO 263 HD3 -0.04 0.15 0.29 -0.04 3.65 4.01 1c4gA1 ASN 264 H -0.18 0.31 0.09 -0.55 8.53 8.21 1c4gA1 ASN 264 HA -0.40 0.12 0.32 -0.75 4.76 4.05 1c4gA1 ASN 264 HB2 -0.14 -0.16 0.15 -0.04 2.88 2.70 1c4gA1 ASN 264 HB3 -0.69 0.24 -0.06 -0.04 2.79 2.24 1c4gA1 ASN 264 HD21 0.44 0.02 -0.14 -0.04 7.03 7.31 1c4gA1 ASN 264 HD22 -0.03 0.05 -0.29 -0.04 7.74 7.42 1c4gA1 LEU 265 H -0.23 0.10 0.13 -0.55 8.37 7.82 1c4gA1 LEU 265 HA -0.29 0.14 0.16 -0.75 4.35 3.61 1c4gA1 LEU 265 HB2 -0.26 -0.03 0.12 -0.04 1.64 1.44 1c4gA1 LEU 265 HB3 -0.27 0.08 0.04 -0.04 1.64 1.45 1c4gA1 LEU 265 HG -0.85 -0.10 0.08 -0.04 1.64 0.74 1c4gA1 LEU 265 HD13 -0.38 -0.00 0.01 -0.04 0.93 0.52 1c4gA1 LEU 265 HD23 -0.71 0.03 -0.03 -0.04 0.89 0.14 1c4gA1 THR 266 H -0.22 -0.01 -0.23 -0.55 8.28 7.28 1c4gA1 THR 266 HA -0.21 0.22 0.83 -0.75 4.39 4.48 1c4gA1 THR 266 HB -0.42 0.03 0.01 -0.04 4.32 3.90 1c4gA1 THR 266 HG23 -0.27 0.04 0.03 -0.04 1.22 0.98 1c4gA1 TYR 267 H -0.25 0.04 -0.01 -0.55 8.29 7.52 1c4gA1 TYR 267 HA -0.15 0.02 0.30 -0.75 4.56 3.98 1c4gA1 TYR 267 HB2 -0.15 0.03 0.07 -0.04 3.06 2.97 1c4gA1 TYR 267 HB3 -0.11 0.16 0.20 -0.04 2.98 3.20 1c4gA1 TYR 267 HD2 -0.23 -0.01 0.02 -0.04 7.15 6.89 1c4gA1 TYR 267 HE2 -0.37 -0.00 0.01 -0.04 6.85 6.45 1c4gA1 ALA 268 H -0.10 0.35 -0.76 -0.55 8.40 7.35 1c4gA1 ALA 268 HA -0.06 0.15 0.90 -0.75 4.34 4.57 1c4gA1 ALA 268 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 1c4gA1 ALA 269 H -0.11 0.18 -0.05 -0.55 8.40 7.88 1c4gA1 ALA 269 HA -0.11 0.20 0.53 -0.75 4.34 4.21 1c4gA1 ALA 269 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 1c4gA1 ASP 270 H -0.10 0.11 0.01 -0.55 8.40 7.88 1c4gA1 ASP 270 HA -0.04 0.07 0.29 -0.75 4.63 4.19 1c4gA1 ASP 270 HB2 -0.03 -0.07 0.09 -0.04 2.71 2.65 1c4gA1 ASP 270 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1c4gA1 LEU 271 H -0.06 0.10 -0.21 -0.55 8.37 7.66 1c4gA1 LEU 271 HA -0.05 0.06 0.24 -0.75 4.35 3.84 1c4gA1 LEU 271 HB2 -0.08 0.01 -0.04 -0.04 1.64 1.50 1c4gA1 LEU 271 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.49 1c4gA1 LEU 271 HG -0.10 0.08 -0.59 -0.04 1.64 0.99 1c4gA1 LEU 271 HD13 -0.15 -0.01 -0.20 -0.04 0.93 0.54 1c4gA1 LEU 271 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.60 1c4gA1 VAL 272 H -0.08 0.32 -0.29 -0.55 8.24 7.64 1c4gA1 VAL 272 HA -0.06 0.06 0.41 -0.75 4.13 3.79 1c4gA1 VAL 272 HB -0.09 0.07 0.13 -0.04 2.12 2.19 1c4gA1 VAL 272 HG13 -0.07 -0.00 -0.00 -0.04 0.97 0.85 1c4gA1 VAL 272 HG23 -0.13 0.03 0.00 -0.04 0.95 0.81 1c4gA1 GLU 273 H -0.04 0.44 -0.03 -0.55 8.60 8.42 1c4gA1 GLU 273 HA -0.01 0.06 0.40 -0.75 4.29 3.98 1c4gA1 GLU 273 HB2 -0.02 0.08 0.15 -0.04 2.09 2.25 1c4gA1 GLU 273 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1c4gA1 GLU 273 HG2 -0.04 0.04 0.05 -0.04 2.34 2.34 1c4gA1 GLU 273 HG3 -0.03 -0.03 0.00 -0.04 2.34 2.24 1c4gA1 THR 274 H -0.01 0.45 -0.08 -0.55 8.28 8.09 1c4gA1 THR 274 HA 0.04 0.04 0.36 -0.75 4.39 4.07 1c4gA1 THR 274 HB 0.06 -0.01 0.03 -0.04 4.32 4.36 1c4gA1 THR 274 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 1c4gA1 MET 275 H -0.00 0.37 -0.54 -0.55 8.47 7.75 1c4gA1 MET 275 HA 0.08 0.01 0.52 -0.75 4.52 4.38 1c4gA1 MET 275 HB2 -0.02 0.12 0.18 -0.04 2.15 2.39 1c4gA1 MET 275 HB3 0.00 -0.13 0.07 -0.04 2.03 1.93 1c4gA1 MET 275 HG2 -0.09 0.10 -0.04 -0.04 2.63 2.56 1c4gA1 MET 275 HG3 -0.10 -0.08 -0.11 -0.04 2.56 2.22 1c4gA1 MET 275 HE3 -0.05 -0.04 -0.46 -0.04 2.10 1.50 1c4gA1 LYS 276 H 0.03 0.50 -0.30 -0.55 8.42 8.10 1c4gA1 LYS 276 HA 0.09 0.01 0.23 -0.75 4.32 3.90 1c4gA1 LYS 276 HB2 0.02 0.13 0.22 -0.04 1.87 2.20 1c4gA1 LYS 276 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1c4gA1 LYS 276 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 1c4gA1 LYS 276 HG3 0.06 0.06 0.03 -0.04 1.46 1.57 1c4gA1 LYS 276 HD2 0.03 0.02 -0.10 -0.04 1.69 1.59 1c4gA1 LYS 276 HD3 0.00 -0.08 -0.06 -0.04 1.68 1.50 1c4gA1 LYS 276 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1c4gA1 LYS 276 HE3 0.05 0.20 0.04 -0.04 2.99 3.25 1c4gA1 SER 277 H 0.06 0.32 -0.47 -0.55 8.46 7.82 1c4gA1 SER 277 HA 0.05 0.05 0.32 -0.75 4.49 4.15 1c4gA1 SER 277 HB2 0.02 -0.19 0.01 -0.04 3.95 3.74 1c4gA1 SER 277 HB3 0.02 -0.02 0.10 -0.04 3.93 3.98 1c4gA1 GLY 278 H 0.06 0.21 -0.35 -0.55 8.43 7.81 1c4gA1 GLY 278 HA2 -0.16 -0.10 0.37 -0.51 4.01 3.61 1c4gA1 GLY 278 HA3 0.15 0.20 0.61 -0.51 4.01 4.46 1c4gA1 GLU 279 H -0.07 0.08 -0.36 -0.55 8.60 7.71 1c4gA1 GLU 279 HA -0.09 0.16 0.50 -0.75 4.29 4.11 1c4gA1 GLU 279 HB2 -0.20 0.02 0.10 -0.04 2.09 1.97 1c4gA1 GLU 279 HB3 -0.10 0.02 0.03 -0.04 1.99 1.90 1c4gA1 GLU 279 HG2 -0.15 -0.08 -0.03 -0.04 2.34 2.04 1c4gA1 GLU 279 HG3 -0.63 0.02 -0.18 -0.04 2.34 1.51 1c4gA1 HIS 280 H -0.03 -0.02 -0.29 -0.55 8.41 7.52 1c4gA1 HIS 280 HA -0.01 0.27 1.06 -0.75 4.63 5.19 1c4gA1 HIS 280 HB2 -0.03 -0.10 0.01 -0.04 3.26 3.10 1c4gA1 HIS 280 HB3 -0.01 0.14 -0.13 -0.04 3.20 3.16 1c4gA1 HIS 280 HD2 -0.01 0.06 -0.09 -0.04 6.97 6.89 1c4gA1 HIS 280 HE1 0.01 0.03 -0.14 -0.04 7.75 7.61 1c4gA1 ASP 281 H 0.09 0.37 0.22 -0.55 8.40 8.53 1c4gA1 ASP 281 HA -0.01 0.03 0.55 -0.75 4.63 4.45 1c4gA1 ASP 281 HB2 0.07 0.03 0.02 -0.04 2.71 2.79 1c4gA1 ASP 281 HB3 0.03 -0.08 0.05 -0.04 2.70 2.66 1c4gA1 PHE 282 H 0.17 0.45 0.07 -0.55 8.34 8.47 1c4gA1 PHE 282 HA -0.05 0.19 0.80 -0.75 4.62 4.81 1c4gA1 PHE 282 HB2 -0.02 -0.01 -0.16 -0.04 3.15 2.92 1c4gA1 PHE 282 HB3 -0.02 -0.00 -0.07 -0.04 3.06 2.92 1c4gA1 PHE 282 HD2 -0.06 -0.04 -0.15 -0.04 7.28 6.99 1c4gA1 PHE 282 HE2 -0.17 -0.06 -0.11 -0.04 7.38 7.01 1c4gA1 PHE 282 HZ -0.08 -0.05 -0.03 -0.04 7.32 7.11 1c4gA1 GLY 283 H -0.84 0.51 0.24 -0.55 8.43 7.80 1c4gA1 GLY 283 HA2 -0.22 0.16 0.89 -0.51 4.01 4.34 1c4gA1 GLY 283 HA3 -0.27 0.01 0.27 -0.51 4.01 3.51 1c4gA1 ALA 284 H -0.22 0.63 0.43 -0.55 8.40 8.69 1c4gA1 ALA 284 HA -0.39 0.33 0.96 -0.75 4.34 4.49 1c4gA1 ALA 284 HB3 -0.32 -0.02 -0.02 -0.04 1.41 1.02 1c4gA1 ALA 285 H -0.33 0.32 0.32 -0.55 8.40 8.16 1c4gA1 ALA 285 HA -0.25 0.30 1.06 -0.75 4.34 4.70 1c4gA1 ALA 285 HB3 -0.14 -0.01 0.08 -0.04 1.41 1.30 1c4gA1 PHE 286 H 0.06 0.39 0.25 -0.55 8.34 8.49 1c4gA1 PHE 286 HA 0.02 0.23 1.21 -0.75 4.62 5.33 1c4gA1 PHE 286 HB2 0.02 0.08 0.06 -0.04 3.15 3.27 1c4gA1 PHE 286 HB3 0.02 -0.18 0.17 -0.04 3.06 3.04 1c4gA1 PHE 286 HD2 0.04 0.02 -0.17 -0.04 7.28 7.13 1c4gA1 PHE 286 HE2 0.06 0.03 -0.35 -0.04 7.38 7.09 1c4gA1 PHE 286 HZ 0.07 0.02 -0.15 -0.04 7.32 7.21 1c4gA1 ASP 287 H 0.19 0.22 0.21 -0.55 8.40 8.47 1c4gA1 ASP 287 HA 0.03 0.51 0.59 -0.75 4.63 5.00 1c4gA1 ASP 287 HB2 0.09 0.12 0.17 -0.04 2.71 3.05 1c4gA1 ASP 287 HB3 0.07 -0.37 0.06 -0.04 2.70 2.42 1c4gA1 GLY 288 H -0.01 0.10 -0.02 -0.55 8.43 7.95 1c4gA1 GLY 288 HA2 0.11 0.25 0.63 -0.51 4.01 4.48 1c4gA1 GLY 288 HA3 -0.06 0.26 0.40 -0.51 4.01 4.11 1c4gA1 ASP 289 H 0.01 0.04 0.03 -0.55 8.40 7.94 1c4gA1 ASP 289 HA 0.01 0.25 0.86 -0.75 4.63 5.00 1c4gA1 ASP 289 HB2 -0.05 -0.00 0.18 -0.04 2.71 2.80 1c4gA1 ASP 289 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 1c4gA1 GLY 290 H 0.02 0.18 -0.67 -0.55 8.43 7.42 1c4gA1 GLY 290 HA2 0.01 0.14 0.24 -0.51 4.01 3.89 1c4gA1 GLY 290 HA3 -0.16 0.08 0.11 -0.51 4.01 3.53 1c4gA1 ASP 291 H -0.04 0.01 -0.40 -0.55 8.40 7.42 1c4gA1 ASP 291 HA -0.07 0.08 0.91 -0.75 4.63 4.80 1c4gA1 ASP 291 HB2 -0.24 0.26 -0.10 -0.04 2.71 2.58 1c4gA1 ASP 291 HB3 -0.15 -0.01 -0.01 -0.04 2.70 2.49 1c4gA1 ARG 292 H 0.08 -0.07 -0.09 -0.55 8.46 7.82 1c4gA1 ARG 292 HA 0.13 0.30 1.10 -0.75 4.34 5.12 1c4gA1 ARG 292 HB2 0.12 -0.21 0.05 -0.04 1.90 1.82 1c4gA1 ARG 292 HB3 0.20 0.26 0.04 -0.04 1.80 2.27 1c4gA1 ARG 292 HG2 0.14 0.11 -0.18 -0.04 1.67 1.70 1c4gA1 ARG 292 HG3 0.08 -0.24 -0.15 -0.04 1.67 1.31 1c4gA1 ARG 292 HD2 0.10 -0.12 -0.02 -0.04 3.22 3.14 1c4gA1 ARG 292 HD3 0.21 0.18 -0.04 -0.04 3.22 3.52 1c4gA1 ASN 293 H 0.20 0.60 0.36 -0.55 8.53 9.15 1c4gA1 ASN 293 HA 0.03 0.27 1.12 -0.75 4.76 5.42 1c4gA1 ASN 293 HB2 0.05 0.07 -0.02 -0.04 2.88 2.93 1c4gA1 ASN 293 HB3 0.26 -0.11 -0.08 -0.04 2.79 2.82 1c4gA1 ASN 293 HD21 0.17 -0.02 -0.12 -0.04 7.03 7.01 1c4gA1 ASN 293 HD22 0.06 0.05 -0.31 -0.04 7.74 7.49 1c4gA1 MET 294 H -0.20 0.59 0.30 -0.55 8.47 8.61 1c4gA1 MET 294 HA 0.16 0.12 1.00 -0.75 4.52 5.04 1c4gA1 MET 294 HB2 -0.00 0.10 -0.08 -0.04 2.15 2.12 1c4gA1 MET 294 HB3 -0.11 -0.08 0.12 -0.04 2.03 1.91 1c4gA1 MET 294 HG2 0.07 0.10 -0.41 -0.04 2.63 2.35 1c4gA1 MET 294 HG3 0.40 -0.01 -0.05 -0.04 2.56 2.85 1c4gA1 MET 294 HE3 -0.05 0.02 -0.23 -0.04 2.10 1.81 1c4gA1 ILE 295 H -0.16 0.16 0.14 -0.55 8.25 7.84 1c4gA1 ILE 295 HA -0.49 0.22 0.93 -0.75 4.18 4.08 1c4gA1 ILE 295 HB -0.51 -0.03 0.16 -0.04 1.89 1.47 1c4gA1 ILE 295 HG12 -0.20 -0.08 -0.13 -0.04 1.49 1.04 1c4gA1 ILE 295 HG13 -0.65 0.02 -0.07 -0.04 1.21 0.47 1c4gA1 ILE 295 HG23 -1.06 0.01 -0.14 -0.04 0.93 -0.30 1c4gA1 ILE 295 HD13 -0.11 0.03 -0.14 -0.04 0.88 0.61 1c4gA1 LEU 296 H -0.62 0.73 0.45 -0.55 8.37 8.38 1c4gA1 LEU 296 HA -0.12 0.19 1.03 -0.75 4.35 4.70 1c4gA1 LEU 296 HB2 -0.24 -0.05 -0.00 -0.04 1.64 1.30 1c4gA1 LEU 296 HB3 -0.09 0.10 0.01 -0.04 1.64 1.62 1c4gA1 LEU 296 HG 0.08 0.04 -0.13 -0.04 1.64 1.59 1c4gA1 LEU 296 HD13 -0.13 -0.04 -0.35 -0.04 0.93 0.37 1c4gA1 LEU 296 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1c4gA1 GLY 297 H 0.09 0.61 0.05 -0.55 8.43 8.64 1c4gA1 GLY 297 HA2 -0.01 0.25 1.02 -0.51 4.01 4.76 1c4gA1 GLY 297 HA3 0.18 -0.10 0.28 -0.51 4.01 3.86 1c4gA1 LYS 298 H -0.03 0.02 0.24 -0.55 8.42 8.09 1c4gA1 LYS 298 HA -0.08 0.32 0.50 -0.75 4.32 4.31 1c4gA1 LYS 298 HB2 -0.11 -0.02 0.30 -0.04 1.87 2.01 1c4gA1 LYS 298 HB3 -0.18 -0.11 0.13 -0.04 1.79 1.59 1c4gA1 LYS 298 HG2 -0.86 -0.03 0.03 -0.04 1.46 0.55 1c4gA1 LYS 298 HG3 -0.24 0.25 0.05 -0.04 1.46 1.47 1c4gA1 LYS 298 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 1c4gA1 LYS 298 HD3 -0.13 -0.13 0.06 -0.04 1.68 1.44 1c4gA1 LYS 298 HE2 -0.19 -0.03 0.04 -0.04 2.99 2.77 1c4gA1 LYS 298 HE3 -0.11 0.19 0.02 -0.04 2.99 3.05 1c4gA1 HIS 299 H -0.16 0.15 0.27 -0.55 8.41 8.13 1c4gA1 HIS 299 HA 0.04 0.08 0.44 -0.75 4.63 4.44 1c4gA1 HIS 299 HB2 0.07 0.11 0.13 -0.04 3.26 3.52 1c4gA1 HIS 299 HB3 0.05 -0.01 0.24 -0.04 3.20 3.44 1c4gA1 HIS 299 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.80 1c4gA1 HIS 299 HE1 0.01 0.05 0.05 -0.04 7.75 7.81 1c4gA1 GLY 300 H 0.06 0.26 -0.24 -0.55 8.43 7.96 1c4gA1 GLY 300 HA2 0.03 -0.05 0.18 -0.51 4.01 3.66 1c4gA1 GLY 300 HA3 0.06 0.06 0.31 -0.51 4.01 3.94 1c4gA1 PHE 301 H 0.23 0.34 -0.57 -0.55 8.34 7.79 1c4gA1 PHE 301 HA 0.09 0.07 0.37 -0.75 4.62 4.39 1c4gA1 PHE 301 HB2 0.05 0.21 -0.00 -0.04 3.15 3.38 1c4gA1 PHE 301 HB3 -0.01 -0.24 -0.05 -0.04 3.06 2.72 1c4gA1 PHE 301 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.08 1c4gA1 PHE 301 HE2 0.05 0.03 -0.12 -0.04 7.38 7.30 1c4gA1 PHE 301 HZ -0.14 0.02 -0.03 -0.04 7.32 7.12 1c4gA1 PHE 302 H -0.81 0.21 0.15 -0.55 8.34 7.34 1c4gA1 PHE 302 HA -0.24 0.24 1.09 -0.75 4.62 4.96 1c4gA1 PHE 302 HB2 -0.15 0.14 -0.15 -0.04 3.15 2.95 1c4gA1 PHE 302 HB3 -0.22 -0.05 0.09 -0.04 3.06 2.85 1c4gA1 PHE 302 HD2 -0.09 0.07 -0.03 -0.04 7.28 7.19 1c4gA1 PHE 302 HE2 0.07 -0.05 -0.02 -0.04 7.38 7.34 1c4gA1 PHE 302 HZ 0.35 -0.07 0.05 -0.04 7.32 7.62 1c4gA1 VAL 303 H -0.56 0.55 0.17 -0.55 8.24 7.84 1c4gA1 VAL 303 HA -0.36 0.16 0.95 -0.75 4.13 4.13 1c4gA1 VAL 303 HB -0.51 -0.01 0.11 -0.04 2.12 1.67 1c4gA1 VAL 303 HG13 -0.18 -0.00 -0.16 -0.04 0.97 0.59 1c4gA1 VAL 303 HG23 -0.30 0.02 -0.25 -0.04 0.95 0.38 1c4gA1 ASN 304 H -0.29 0.22 0.12 -0.55 8.53 8.03 1c4gA1 ASN 304 HA -0.57 0.15 0.49 -0.75 4.76 4.08 1c4gA1 ASN 304 HB2 -0.17 -0.21 0.16 -0.04 2.88 2.62 1c4gA1 ASN 304 HB3 -0.14 0.02 0.14 -0.04 2.79 2.76 1c4gA1 ASN 304 HD21 -0.01 0.12 0.11 -0.04 7.03 7.21 1c4gA1 ASN 304 HD22 -0.01 -0.07 0.13 -0.04 7.74 7.75 1c4gA1 PRO 305 HA -0.17 0.08 0.40 -0.51 4.44 4.23 1c4gA1 PRO 305 HB2 -0.43 -0.00 0.05 -0.04 2.28 1.86 1c4gA1 PRO 305 HB3 -0.28 0.01 0.19 -0.04 2.02 1.90 1c4gA1 PRO 305 HG2 -1.48 0.17 0.27 -0.04 2.03 0.95 1c4gA1 PRO 305 HG3 -0.64 0.13 0.26 -0.04 2.03 1.73 1c4gA1 PRO 305 HD2 -0.35 0.05 0.32 -0.04 3.68 3.66 1c4gA1 PRO 305 HD3 -0.41 0.30 0.37 -0.04 3.65 3.87 1c4gA1 SER 306 H -0.35 0.05 -0.54 -0.55 8.46 7.06 1c4gA1 SER 306 HA -0.24 0.15 0.58 -0.75 4.49 4.23 1c4gA1 SER 306 HB2 -0.47 0.06 0.02 -0.04 3.95 3.52 1c4gA1 SER 306 HB3 -0.34 0.04 -0.02 -0.04 3.93 3.57 1c4gA1 ASP 307 H -0.15 0.26 -0.08 -0.55 8.40 7.88 1c4gA1 ASP 307 HA -0.02 0.11 0.57 -0.75 4.63 4.53 1c4gA1 ASP 307 HB2 -0.04 0.00 0.18 -0.04 2.71 2.81 1c4gA1 ASP 307 HB3 0.07 0.03 -0.05 -0.04 2.70 2.70 1c4gA1 SER 308 H -0.06 0.49 -0.13 -0.55 8.46 8.22 1c4gA1 SER 308 HA 0.39 0.03 0.18 -0.75 4.49 4.34 1c4gA1 SER 308 HB2 -0.02 0.02 -0.06 -0.04 3.95 3.84 1c4gA1 SER 308 HB3 0.13 0.04 -0.07 -0.04 3.93 3.99 1c4gA1 VAL 309 H -0.01 0.21 -0.42 -0.55 8.24 7.48 1c4gA1 VAL 309 HA 0.04 0.09 0.35 -0.75 4.13 3.86 1c4gA1 VAL 309 HB -0.09 0.07 -0.26 -0.04 2.12 1.80 1c4gA1 VAL 309 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 1c4gA1 VAL 309 HG23 -0.06 0.05 -0.11 -0.04 0.95 0.80 1c4gA1 ALA 310 H -0.10 0.12 -0.57 -0.55 8.40 7.30 1c4gA1 ALA 310 HA -0.25 0.06 0.26 -0.75 4.34 3.66 1c4gA1 ALA 310 HB3 -0.06 0.01 -0.12 -0.04 1.41 1.20 1c4gA1 VAL 311 H -0.23 0.45 -0.19 -0.55 8.24 7.72 1c4gA1 VAL 311 HA -0.53 0.07 0.47 -0.75 4.13 3.39 1c4gA1 VAL 311 HB -0.24 0.06 0.01 -0.04 2.12 1.91 1c4gA1 VAL 311 HG13 -0.44 -0.00 -0.14 -0.04 0.97 0.34 1c4gA1 VAL 311 HG23 -0.19 0.03 -0.11 -0.04 0.95 0.64 1c4gA1 ILE 312 H -0.23 0.53 -0.22 -0.55 8.25 7.78 1c4gA1 ILE 312 HA -0.32 0.02 0.35 -0.75 4.18 3.48 1c4gA1 ILE 312 HB -0.05 0.03 0.14 -0.04 1.89 1.97 1c4gA1 ILE 312 HG12 -0.64 -0.01 -0.15 -0.04 1.49 0.64 1c4gA1 ILE 312 HG13 -0.50 -0.01 -0.02 -0.04 1.21 0.64 1c4gA1 ILE 312 HG23 -0.08 -0.01 -0.02 -0.04 0.93 0.79 1c4gA1 ILE 312 HD13 0.10 -0.03 -0.14 -0.04 0.88 0.77 1c4gA1 ALA 313 H -0.23 0.33 -0.46 -0.55 8.40 7.49 1c4gA1 ALA 313 HA -0.15 0.04 0.43 -0.75 4.34 3.91 1c4gA1 ALA 313 HB3 -0.58 0.09 -0.06 -0.04 1.41 0.83 1c4gA1 ALA 314 H -0.18 0.52 0.14 -0.55 8.40 8.33 1c4gA1 ALA 314 HA 0.00 0.14 0.56 -0.75 4.34 4.29 1c4gA1 ALA 314 HB3 0.11 0.01 0.13 -0.04 1.41 1.62 1c4gA1 ASN 315 H -0.17 0.27 0.01 -0.55 8.53 8.10 1c4gA1 ASN 315 HA -0.04 0.23 0.75 -0.75 4.76 4.94 1c4gA1 ASN 315 HB2 -0.22 0.04 0.04 -0.04 2.88 2.70 1c4gA1 ASN 315 HB3 -0.12 -0.03 0.12 -0.04 2.79 2.72 1c4gA1 ASN 315 HD21 0.02 0.00 -0.16 -0.04 7.03 6.85 1c4gA1 ASN 315 HD22 0.00 0.18 -0.11 -0.04 7.74 7.77 1c4gA1 ILE 316 H -0.25 0.38 -0.54 -0.55 8.25 7.28 1c4gA1 ILE 316 HA -0.18 0.01 0.10 -0.75 4.18 3.35 1c4gA1 ILE 316 HB -0.30 0.03 -0.03 -0.04 1.89 1.55 1c4gA1 ILE 316 HG12 -0.79 -0.06 -0.05 -0.04 1.49 0.55 1c4gA1 ILE 316 HG13 -0.50 0.02 -0.08 -0.04 1.21 0.61 1c4gA1 ILE 316 HG23 -1.07 0.02 -0.15 -0.04 0.93 -0.32 1c4gA1 ILE 316 HD13 -0.71 0.01 -0.05 -0.04 0.88 0.09 1c4gA1 PHE 317 H -0.27 0.16 -0.48 -0.55 8.34 7.19 1c4gA1 PHE 317 HA 0.11 0.11 0.32 -0.75 4.62 4.40 1c4gA1 PHE 317 HB2 0.03 0.03 -0.06 -0.04 3.15 3.11 1c4gA1 PHE 317 HB3 0.04 0.02 0.05 -0.04 3.06 3.13 1c4gA1 PHE 317 HD2 0.06 0.02 -0.18 -0.04 7.28 7.15 1c4gA1 PHE 317 HE2 0.04 0.03 -0.09 -0.04 7.38 7.32 1c4gA1 PHE 317 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1c4gA1 SER 318 H 0.04 0.49 -0.48 -0.55 8.46 7.95 1c4gA1 SER 318 HA 0.07 0.10 0.57 -0.75 4.49 4.48 1c4gA1 SER 318 HB2 -0.04 0.02 -0.09 -0.04 3.95 3.80 1c4gA1 SER 318 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 1c4gA1 ILE 319 H 0.17 0.38 -0.25 -0.55 8.25 8.00 1c4gA1 ILE 319 HA 0.16 0.21 0.99 -0.75 4.18 4.78 1c4gA1 ILE 319 HB 0.43 0.10 0.16 -0.04 1.89 2.54 1c4gA1 ILE 319 HG12 0.28 -0.05 -0.02 -0.04 1.49 1.66 1c4gA1 ILE 319 HG13 0.16 0.07 -0.22 -0.04 1.21 1.17 1c4gA1 ILE 319 HG23 -0.02 -0.05 -0.05 -0.04 0.93 0.77 1c4gA1 ILE 319 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 1c4gA1 PRO 320 HA 0.05 0.03 0.36 -0.51 4.44 4.38 1c4gA1 PRO 320 HB2 0.00 0.17 -0.08 -0.04 2.28 2.34 1c4gA1 PRO 320 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 1c4gA1 PRO 320 HG2 0.08 -0.05 -0.15 -0.04 2.03 1.87 1c4gA1 PRO 320 HG3 0.06 0.03 0.01 -0.04 2.03 2.09 1c4gA1 PRO 320 HD2 0.13 0.04 0.34 -0.04 3.68 4.15 1c4gA1 PRO 320 HD3 0.10 0.30 0.06 -0.04 3.65 4.08 1c4gA1 TYR 321 H -0.04 0.36 -0.14 -0.55 8.29 7.93 1c4gA1 TYR 321 HA -0.17 0.09 0.37 -0.75 4.56 4.10 1c4gA1 TYR 321 HB2 -0.36 0.03 0.18 -0.04 3.06 2.86 1c4gA1 TYR 321 HB3 -0.63 -0.06 0.04 -0.04 2.98 2.30 1c4gA1 TYR 321 HD2 -0.83 0.04 -0.08 -0.04 7.15 6.24 1c4gA1 TYR 321 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.72 1c4gA1 PHE 322 H 0.02 0.40 -0.27 -0.55 8.34 7.94 1c4gA1 PHE 322 HA -0.03 0.06 0.52 -0.75 4.62 4.41 1c4gA1 PHE 322 HB2 0.10 0.24 0.04 -0.04 3.15 3.49 1c4gA1 PHE 322 HB3 0.09 -0.07 -0.13 -0.04 3.06 2.91 1c4gA1 PHE 322 HD2 0.11 0.11 -0.02 -0.04 7.28 7.44 1c4gA1 PHE 322 HE2 0.32 -0.01 -0.04 -0.04 7.38 7.61 1c4gA1 PHE 322 HZ 0.32 -0.02 -0.01 -0.04 7.32 7.58 1c4gA1 GLN 323 H 0.17 0.32 -0.06 -0.55 8.47 8.35 1c4gA1 GLN 323 HA 0.14 0.01 0.47 -0.75 4.36 4.23 1c4gA1 GLN 323 HB2 0.04 0.06 0.01 -0.04 2.15 2.21 1c4gA1 GLN 323 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 1c4gA1 GLN 323 HG2 0.20 -0.03 0.01 -0.04 2.40 2.53 1c4gA1 GLN 323 HG3 0.18 0.06 -0.10 -0.04 2.39 2.48 1c4gA1 GLN 323 HE21 0.06 -0.11 -0.03 -0.04 6.97 6.85 1c4gA1 GLN 323 HE22 0.13 0.43 0.05 -0.04 7.69 8.26 1c4gA1 GLN 324 H -0.08 0.33 -0.31 -0.55 8.47 7.86 1c4gA1 GLN 324 HA -0.05 0.14 0.82 -0.75 4.36 4.51 1c4gA1 GLN 324 HB2 -0.19 0.07 0.08 -0.04 2.15 2.06 1c4gA1 GLN 324 HB3 -0.10 -0.04 0.02 -0.04 2.02 1.86 1c4gA1 GLN 324 HG2 -0.05 -0.02 -0.08 -0.04 2.40 2.21 1c4gA1 GLN 324 HG3 -0.05 0.05 -0.08 -0.04 2.39 2.27 1c4gA1 GLN 324 HE21 -0.04 -0.00 -0.06 -0.04 6.97 6.83 1c4gA1 GLN 324 HE22 -0.04 -0.01 -0.15 -0.04 7.69 7.45 1c4gA1 THR 325 H -0.24 0.32 0.06 -0.55 8.28 7.88 1c4gA1 THR 325 HA -0.10 0.11 0.72 -0.75 4.39 4.37 1c4gA1 THR 325 HB -0.10 -0.04 0.06 -0.04 4.32 4.20 1c4gA1 THR 325 HG23 -0.64 -0.00 0.04 -0.04 1.22 0.58 1c4gA1 GLY 326 H 0.08 0.32 0.00 -0.55 8.43 8.29 1c4gA1 GLY 326 HA2 0.15 0.04 0.28 -0.51 4.01 3.98 1c4gA1 GLY 326 HA3 0.06 0.15 0.58 -0.51 4.01 4.28 1c4gA1 VAL 327 H 0.13 0.16 0.02 -0.55 8.24 7.99 1c4gA1 VAL 327 HA -0.08 0.12 0.80 -0.75 4.13 4.21 1c4gA1 VAL 327 HB -0.12 0.03 0.15 -0.04 2.12 2.14 1c4gA1 VAL 327 HG13 -0.91 -0.01 -0.11 -0.04 0.97 -0.10 1c4gA1 VAL 327 HG23 -0.17 0.01 -0.06 -0.04 0.95 0.68 1c4gA1 ARG 328 H -0.00 0.31 -0.18 -0.55 8.46 8.03 1c4gA1 ARG 328 HA -0.02 0.07 0.22 -0.75 4.34 3.85 1c4gA1 ARG 328 HB2 0.02 -0.13 -0.40 -0.04 1.90 1.35 1c4gA1 ARG 328 HB3 0.03 0.19 -0.05 -0.04 1.80 1.93 1c4gA1 ARG 328 HG2 0.02 0.02 -0.06 -0.04 1.67 1.61 1c4gA1 ARG 328 HG3 0.04 0.03 -0.16 -0.04 1.67 1.54 1c4gA1 ARG 328 HD2 0.06 -0.05 -0.16 -0.04 3.22 3.03 1c4gA1 ARG 328 HD3 0.04 0.09 -0.17 -0.04 3.22 3.14 1c4gA1 GLY 329 H -0.22 -0.03 -0.40 -0.55 8.43 7.24 1c4gA1 GLY 329 HA2 -0.15 0.05 0.41 -0.51 4.01 3.81 1c4gA1 GLY 329 HA3 0.06 0.55 0.51 -0.51 4.01 4.63 1c4gA1 PHE 330 H 0.00 0.78 0.31 -0.55 8.34 8.89 1c4gA1 PHE 330 HA -0.04 0.19 1.15 -0.75 4.62 5.16 1c4gA1 PHE 330 HB2 -0.08 0.11 0.10 -0.04 3.15 3.24 1c4gA1 PHE 330 HB3 -0.07 -0.06 0.07 -0.04 3.06 2.96 1c4gA1 PHE 330 HD2 -0.09 0.08 0.04 -0.04 7.28 7.27 1c4gA1 PHE 330 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.18 1c4gA1 PHE 330 HZ -0.22 0.05 -0.01 -0.04 7.32 7.10 1c4gA1 ALA 331 H 0.10 0.53 0.40 -0.55 8.40 8.89 1c4gA1 ALA 331 HA 0.17 0.05 0.65 -0.75 4.34 4.46 1c4gA1 ALA 331 HB3 0.15 -0.00 -0.05 -0.04 1.41 1.46 1c4gA1 ARG 332 H 0.14 0.75 0.39 -0.55 8.46 9.18 1c4gA1 ARG 332 HA 0.12 0.13 0.68 -0.75 4.34 4.52 1c4gA1 ARG 332 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.87 1c4gA1 ARG 332 HB3 -0.04 0.03 -0.04 -0.04 1.80 1.70 1c4gA1 ARG 332 HG2 -0.03 -0.06 -0.20 -0.04 1.67 1.34 1c4gA1 ARG 332 HG3 -0.02 -0.01 -0.13 -0.04 1.67 1.47 1c4gA1 ARG 332 HD2 -0.09 0.20 -0.16 -0.04 3.22 3.12 1c4gA1 ARG 332 HD3 -0.09 -0.09 -0.10 -0.04 3.22 2.90 1c4gA1 SER 333 H -0.02 0.12 0.23 -0.55 8.46 8.24 1c4gA1 SER 333 HA -0.22 0.26 0.65 -0.75 4.49 4.43 1c4gA1 SER 333 HB2 -0.22 0.01 -0.06 -0.04 3.95 3.64 1c4gA1 SER 333 HB3 -0.25 -0.02 -0.02 -0.04 3.93 3.61 1c4gA1 MET 334 H -0.32 0.63 0.19 -0.55 8.47 8.41 1c4gA1 MET 334 HA -0.25 0.09 0.20 -0.75 4.52 3.81 1c4gA1 MET 334 HB2 -1.02 0.05 -0.06 -0.04 2.15 1.08 1c4gA1 MET 334 HB3 -0.61 -0.10 0.06 -0.04 2.03 1.34 1c4gA1 MET 334 HG2 -0.29 0.03 -0.12 -0.04 2.63 2.21 1c4gA1 MET 334 HG3 -0.73 0.01 -0.10 -0.04 2.56 1.70 1c4gA1 MET 334 HE3 -0.23 -0.01 -0.04 -0.04 2.10 1.77 1c4gA1 PRO 335 HA -0.12 0.13 0.33 -0.51 4.44 4.27 1c4gA1 PRO 335 HB2 -0.57 -0.12 -0.12 -0.04 2.28 1.43 1c4gA1 PRO 335 HB3 -1.02 0.05 0.04 -0.04 2.02 1.05 1c4gA1 PRO 335 HG2 -0.36 -0.07 0.01 -0.04 2.03 1.57 1c4gA1 PRO 335 HG3 -0.28 0.10 0.02 -0.04 2.03 1.83 1c4gA1 PRO 335 HD2 -0.24 -0.07 -0.21 -0.04 3.68 3.12 1c4gA1 PRO 335 HD3 -0.27 0.09 0.08 -0.04 3.65 3.51 1c4gA1 THR 336 H -0.16 0.22 -0.29 -0.55 8.28 7.51 1c4gA1 THR 336 HA -0.36 -0.13 0.57 -0.75 4.39 3.72 1c4gA1 THR 336 HB -0.13 0.25 0.13 -0.04 4.32 4.53 1c4gA1 THR 336 HG23 -0.21 0.03 -0.10 -0.04 1.22 0.90 1c4gA1 SER 337 H -0.55 -0.10 0.09 -0.55 8.46 7.35 1c4gA1 SER 337 HA 0.06 0.19 0.15 -0.75 4.49 4.14 1c4gA1 SER 337 HB2 0.06 0.07 0.03 -0.04 3.95 4.06 1c4gA1 SER 337 HB3 -0.18 -0.04 0.05 -0.04 3.93 3.72 1c4gA1 GLY 338 H -0.07 0.16 0.01 -0.55 8.43 7.98 1c4gA1 GLY 338 HA2 -0.12 0.19 0.47 -0.51 4.01 4.04 1c4gA1 GLY 338 HA3 -0.16 0.11 0.27 -0.51 4.01 3.71 1c4gA1 ALA 339 H -0.12 0.08 -0.57 -0.55 8.40 7.24 1c4gA1 ALA 339 HA -0.14 0.17 0.33 -0.75 4.34 3.95 1c4gA1 ALA 339 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.34 1c4gA1 LEU 340 H -0.15 0.17 -0.17 -0.55 8.37 7.67 1c4gA1 LEU 340 HA -0.28 0.09 0.32 -0.75 4.35 3.73 1c4gA1 LEU 340 HB2 -0.17 -0.03 -0.07 -0.04 1.64 1.33 1c4gA1 LEU 340 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.38 1c4gA1 LEU 340 HG -0.20 0.01 -0.27 -0.04 1.64 1.13 1c4gA1 LEU 340 HD13 -0.64 0.01 -0.11 -0.04 0.93 0.15 1c4gA1 LEU 340 HD23 -0.08 -0.04 -0.17 -0.04 0.89 0.55 1c4gA1 ASP 341 H -0.15 0.04 -0.59 -0.55 8.40 7.16 1c4gA1 ASP 341 HA -0.10 0.04 0.16 -0.75 4.63 3.98 1c4gA1 ASP 341 HB2 -0.14 0.23 0.01 -0.04 2.71 2.77 1c4gA1 ASP 341 HB3 -0.08 0.04 -0.06 -0.04 2.70 2.55 1c4gA1 ARG 342 H -0.18 0.30 -0.22 -0.55 8.46 7.81 1c4gA1 ARG 342 HA -0.03 0.05 0.40 -0.75 4.34 4.01 1c4gA1 ARG 342 HB2 -0.27 0.04 0.02 -0.04 1.90 1.64 1c4gA1 ARG 342 HB3 0.09 0.06 0.03 -0.04 1.80 1.94 1c4gA1 ARG 342 HG2 -0.22 0.09 0.14 -0.04 1.67 1.63 1c4gA1 ARG 342 HG3 -0.15 -0.01 -0.13 -0.04 1.67 1.33 1c4gA1 ARG 342 HD2 -0.14 0.05 -0.05 -0.04 3.22 3.04 1c4gA1 ARG 342 HD3 -0.23 -0.08 -0.06 -0.04 3.22 2.80 1c4gA1 VAL 343 H -0.34 0.30 -0.29 -0.55 8.24 7.36 1c4gA1 VAL 343 HA -0.28 0.07 0.42 -0.75 4.13 3.58 1c4gA1 VAL 343 HB -0.42 0.07 0.06 -0.04 2.12 1.79 1c4gA1 VAL 343 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 1c4gA1 VAL 343 HG23 -0.56 0.07 0.02 -0.04 0.95 0.44 1c4gA1 ALA 344 H -0.19 0.57 -0.00 -0.55 8.40 8.23 1c4gA1 ALA 344 HA 0.12 0.00 0.46 -0.75 4.34 4.17 1c4gA1 ALA 344 HB3 0.00 0.00 -0.02 -0.04 1.41 1.35 1c4gA1 ASN 345 H -0.02 0.56 -0.24 -0.55 8.53 8.28 1c4gA1 ASN 345 HA 0.03 0.01 0.38 -0.75 4.76 4.43 1c4gA1 ASN 345 HB2 0.00 -0.05 0.07 -0.04 2.88 2.86 1c4gA1 ASN 345 HB3 0.03 0.11 0.14 -0.04 2.79 3.04 1c4gA1 ASN 345 HD21 0.07 -0.06 -0.01 -0.04 7.03 6.99 1c4gA1 ASN 345 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.72 1c4gA1 ALA 346 H 0.08 0.28 -0.34 -0.55 8.40 7.87 1c4gA1 ALA 346 HA 0.09 0.06 0.64 -0.75 4.34 4.38 1c4gA1 ALA 346 HB3 0.20 -0.01 0.13 -0.04 1.41 1.70 1c4gA1 THR 347 H 0.08 0.43 -0.35 -0.55 8.28 7.90 1c4gA1 THR 347 HA 0.08 0.15 0.92 -0.75 4.39 4.79 1c4gA1 THR 347 HB 0.12 -0.12 0.12 -0.04 4.32 4.40 1c4gA1 THR 347 HG23 0.14 0.01 -0.12 -0.04 1.22 1.20 1c4gA1 LYS 348 H 0.06 0.09 0.11 -0.55 8.42 8.12 1c4gA1 LYS 348 HA 0.03 0.12 0.45 -0.75 4.32 4.17 1c4gA1 LYS 348 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1c4gA1 LYS 348 HB3 0.02 -0.00 0.19 -0.04 1.79 1.95 1c4gA1 LYS 348 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1c4gA1 LYS 348 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 1c4gA1 LYS 348 HD2 0.02 0.02 0.05 -0.04 1.69 1.74 1c4gA1 LYS 348 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 1c4gA1 LYS 348 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 1c4gA1 LYS 348 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1c4gA1 ILE 349 H 0.07 0.21 -0.62 -0.55 8.25 7.35 1c4gA1 ILE 349 HA -0.03 0.14 0.66 -0.75 4.18 4.19 1c4gA1 ILE 349 HB 0.14 -0.01 0.01 -0.04 1.89 1.99 1c4gA1 ILE 349 HG12 0.08 -0.11 -0.10 -0.04 1.49 1.33 1c4gA1 ILE 349 HG13 -0.03 -0.04 -0.05 -0.04 1.21 1.05 1c4gA1 ILE 349 HG23 -0.40 0.05 -0.14 -0.04 0.93 0.39 1c4gA1 ILE 349 HD13 -0.02 0.10 -0.16 -0.04 0.88 0.76 1c4gA1 ALA 350 H -0.07 0.18 0.20 -0.55 8.40 8.16 1c4gA1 ALA 350 HA -0.12 0.08 0.43 -0.75 4.34 3.98 1c4gA1 ALA 350 HB3 -0.26 0.02 0.15 -0.04 1.41 1.28 1c4gA1 LEU 351 H -0.27 0.19 0.22 -0.55 8.37 7.96 1c4gA1 LEU 351 HA -0.10 0.29 1.00 -0.75 4.35 4.78 1c4gA1 LEU 351 HB2 -0.01 0.09 -0.18 -0.04 1.64 1.50 1c4gA1 LEU 351 HB3 -0.07 0.00 0.04 -0.04 1.64 1.57 1c4gA1 LEU 351 HG -0.01 -0.03 -0.39 -0.04 1.64 1.16 1c4gA1 LEU 351 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 1c4gA1 LEU 351 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1c4gA1 TYR 352 H 0.11 0.32 0.21 -0.55 8.29 8.37 1c4gA1 TYR 352 HA 0.09 0.20 1.04 -0.75 4.56 5.14 1c4gA1 TYR 352 HB2 0.12 -0.05 0.11 -0.04 3.06 3.20 1c4gA1 TYR 352 HB3 0.16 -0.04 -0.08 -0.04 2.98 2.99 1c4gA1 TYR 352 HD2 0.08 0.02 -0.08 -0.04 7.15 7.13 1c4gA1 TYR 352 HE2 0.04 0.19 -0.05 -0.04 6.85 6.99 1c4gA1 GLU 353 H 0.24 0.22 0.10 -0.55 8.60 8.61 1c4gA1 GLU 353 HA 0.05 0.30 0.91 -0.75 4.29 4.78 1c4gA1 GLU 353 HB2 0.05 0.01 -0.03 -0.04 2.09 2.08 1c4gA1 GLU 353 HB3 0.14 -0.01 0.16 -0.04 1.99 2.23 1c4gA1 GLU 353 HG2 -0.26 -0.08 -0.18 -0.04 2.34 1.78 1c4gA1 GLU 353 HG3 -0.12 0.08 -0.20 -0.04 2.34 2.06 1c4gA1 THR 354 H -0.04 0.59 0.23 -0.55 8.28 8.51 1c4gA1 THR 354 HA -0.33 0.21 0.76 -0.75 4.39 4.28 1c4gA1 THR 354 HB -0.56 0.05 -0.04 -0.04 4.32 3.73 1c4gA1 THR 354 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.92 1c4gA1 PRO 355 HA -0.00 0.04 0.49 -0.51 4.44 4.45 1c4gA1 PRO 355 HB2 0.00 0.08 -0.10 -0.04 2.28 2.22 1c4gA1 PRO 355 HB3 0.16 0.02 0.04 -0.04 2.02 2.20 1c4gA1 PRO 355 HG2 -0.18 -0.01 -0.04 -0.04 2.03 1.76 1c4gA1 PRO 355 HG3 -0.24 0.05 -0.03 -0.04 2.03 1.77 1c4gA1 PRO 355 HD2 -1.01 0.08 0.12 -0.04 3.68 2.83 1c4gA1 PRO 355 HD3 -1.17 0.18 0.09 -0.04 3.65 2.71 1c4gA1 THR 356 H -0.07 0.13 0.14 -0.55 8.28 7.93 1c4gA1 THR 356 HA -0.18 -0.04 0.40 -0.75 4.39 3.81 1c4gA1 THR 356 HB -0.12 -0.06 0.08 -0.04 4.32 4.19 1c4gA1 THR 356 HG23 -0.05 0.03 0.12 -0.04 1.22 1.27 1c4gA1 GLY 357 H -0.22 0.09 0.10 -0.55 8.43 7.86 1c4gA1 GLY 357 HA2 0.04 -0.05 0.33 -0.51 4.01 3.81 1c4gA1 GLY 357 HA3 -0.03 0.20 0.61 -0.51 4.01 4.28 1c4gA1 TRP 358 H 0.26 0.18 0.11 -0.55 7.97 7.97 1c4gA1 TRP 358 HA -0.03 0.12 0.44 -0.75 4.62 4.39 1c4gA1 TRP 358 HB2 0.01 -0.04 0.10 -0.04 3.23 3.26 1c4gA1 TRP 358 HB3 0.04 0.13 0.04 -0.04 3.23 3.40 1c4gA1 TRP 358 HD1 0.06 -0.08 -0.06 -0.04 7.22 7.11 1c4gA1 TRP 358 HE1 0.15 0.09 -0.05 -0.04 10.20 10.35 1c4gA1 TRP 358 HE3 0.11 0.14 -0.12 -0.04 7.59 7.67 1c4gA1 TRP 358 HZ2 0.02 0.15 -0.19 -0.04 7.44 7.39 1c4gA1 TRP 358 HZ3 -0.08 0.17 -0.41 -0.04 7.13 6.77 1c4gA1 TRP 358 HH2 -0.19 -0.03 -0.33 -0.04 7.19 6.59 1c4gA1 LYS 359 H -0.03 0.07 -0.32 -0.55 8.42 7.58 1c4gA1 LYS 359 HA -0.08 0.17 0.33 -0.75 4.32 3.99 1c4gA1 LYS 359 HB2 -0.36 0.07 -0.09 -0.04 1.87 1.44 1c4gA1 LYS 359 HB3 -0.12 0.03 0.04 -0.04 1.79 1.71 1c4gA1 LYS 359 HG2 -0.19 -0.11 -0.06 -0.04 1.46 1.06 1c4gA1 LYS 359 HG3 -0.86 -0.05 -0.11 -0.04 1.46 0.40 1c4gA1 LYS 359 HD2 -0.04 0.24 0.17 -0.04 1.69 2.02 1c4gA1 LYS 359 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 1c4gA1 LYS 359 HE2 -0.07 -0.25 0.08 -0.04 2.99 2.72 1c4gA1 LYS 359 HE3 -0.14 0.12 0.06 -0.04 2.99 2.99 1c4gA1 PHE 360 H -0.17 0.25 -0.32 -0.55 8.34 7.54 1c4gA1 PHE 360 HA -0.02 0.22 0.92 -0.75 4.62 4.99 1c4gA1 PHE 360 HB2 -0.27 0.08 -0.01 -0.04 3.15 2.91 1c4gA1 PHE 360 HB3 -0.16 0.02 0.06 -0.04 3.06 2.94 1c4gA1 PHE 360 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1c4gA1 PHE 360 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1c4gA1 PHE 360 HZ 0.03 -0.05 0.01 -0.04 7.32 7.27 1c4gA1 PHE 361 H -0.09 0.23 -0.34 -0.55 8.34 7.59 1c4gA1 PHE 361 HA -0.13 0.10 0.35 -0.75 4.62 4.19 1c4gA1 PHE 361 HB2 -0.35 0.12 0.05 -0.04 3.15 2.93 1c4gA1 PHE 361 HB3 -0.28 0.07 -0.19 -0.04 3.06 2.62 1c4gA1 PHE 361 HD2 -1.38 0.02 -0.12 -0.04 7.28 5.76 1c4gA1 PHE 361 HE2 -0.66 -0.02 -0.24 -0.04 7.38 6.42 1c4gA1 PHE 361 HZ -0.32 0.00 -0.21 -0.04 7.32 6.75 1c4gA1 GLY 362 H 0.12 0.24 -0.20 -0.55 8.43 8.05 1c4gA1 GLY 362 HA2 0.09 0.10 0.20 -0.51 4.01 3.89 1c4gA1 GLY 362 HA3 0.07 0.12 0.24 -0.51 4.01 3.93 1c4gA1 ASN 363 H 0.11 0.14 -0.48 -0.55 8.53 7.77 1c4gA1 ASN 363 HA 0.07 0.06 0.29 -0.75 4.76 4.43 1c4gA1 ASN 363 HB2 0.17 0.09 0.04 -0.04 2.88 3.14 1c4gA1 ASN 363 HB3 0.10 -0.04 0.02 -0.04 2.79 2.83 1c4gA1 ASN 363 HD21 0.16 0.00 0.00 -0.04 7.03 7.16 1c4gA1 ASN 363 HD22 0.12 0.03 -0.01 -0.04 7.74 7.84 1c4gA1 LEU 364 H 0.07 0.28 -0.29 -0.55 8.37 7.88 1c4gA1 LEU 364 HA -0.06 0.07 0.31 -0.75 4.35 3.92 1c4gA1 LEU 364 HB2 0.02 0.18 -0.01 -0.04 1.64 1.79 1c4gA1 LEU 364 HB3 -0.10 0.01 -0.23 -0.04 1.64 1.28 1c4gA1 LEU 364 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 1c4gA1 LEU 364 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1c4gA1 LEU 364 HD23 -0.52 0.01 -0.09 -0.04 0.89 0.25 1c4gA1 MET 365 H 0.04 0.29 -0.32 -0.55 8.47 7.94 1c4gA1 MET 365 HA 0.03 0.05 0.53 -0.75 4.52 4.37 1c4gA1 MET 365 HB2 0.05 0.02 0.12 -0.04 2.15 2.29 1c4gA1 MET 365 HB3 0.04 0.09 -0.02 -0.04 2.03 2.09 1c4gA1 MET 365 HG2 0.01 0.10 -0.18 -0.04 2.63 2.52 1c4gA1 MET 365 HG3 0.02 -0.00 -0.28 -0.04 2.56 2.26 1c4gA1 MET 365 HE3 -0.02 -0.05 -0.46 -0.04 2.10 1.53 1c4gA1 ASP 366 H 0.03 0.61 0.05 -0.55 8.40 8.55 1c4gA1 ASP 366 HA 0.02 0.07 0.36 -0.75 4.63 4.33 1c4gA1 ASP 366 HB2 0.03 0.01 0.12 -0.04 2.71 2.83 1c4gA1 ASP 366 HB3 0.02 -0.00 -0.02 -0.04 2.70 2.66 1c4gA1 ALA 367 H 0.02 0.33 -0.29 -0.55 8.40 7.92 1c4gA1 ALA 367 HA 0.02 0.10 0.52 -0.75 4.34 4.22 1c4gA1 ALA 367 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1c4gA1 SER 368 H 0.03 0.44 -0.80 -0.55 8.46 7.58 1c4gA1 SER 368 HA 0.04 0.06 0.29 -0.75 4.49 4.12 1c4gA1 SER 368 HB2 0.03 0.09 -0.09 -0.04 3.95 3.94 1c4gA1 SER 368 HB3 0.03 -0.05 0.16 -0.04 3.93 4.03 1c4gA1 LYS 369 H 0.03 0.52 -0.02 -0.55 8.42 8.40 1c4gA1 LYS 369 HA 0.07 0.27 0.93 -0.75 4.32 4.85 1c4gA1 LYS 369 HB2 0.04 0.03 -0.13 -0.04 1.87 1.76 1c4gA1 LYS 369 HB3 0.11 -0.13 -0.01 -0.04 1.79 1.72 1c4gA1 LYS 369 HG2 0.18 -0.02 0.13 -0.04 1.46 1.71 1c4gA1 LYS 369 HG3 0.08 0.16 0.03 -0.04 1.46 1.69 1c4gA1 LYS 369 HD2 0.12 -0.09 -0.02 -0.04 1.69 1.65 1c4gA1 LYS 369 HD3 0.12 -0.05 0.02 -0.04 1.68 1.73 1c4gA1 LYS 369 HE2 0.05 0.11 -0.05 -0.04 2.99 3.06 1c4gA1 LYS 369 HE3 0.04 0.03 -0.05 -0.04 2.99 2.96 1c4gA1 LEU 370 H 0.05 0.22 -0.08 -0.55 8.37 8.01 1c4gA1 LEU 370 HA 0.08 0.16 0.60 -0.75 4.35 4.44 1c4gA1 LEU 370 HB2 0.05 0.04 -0.44 -0.04 1.64 1.25 1c4gA1 LEU 370 HB3 0.01 -0.05 -0.49 -0.04 1.64 1.08 1c4gA1 LEU 370 HG -0.08 -0.03 -0.56 -0.04 1.64 0.93 1c4gA1 LEU 370 HD13 -0.00 0.03 -0.44 -0.04 0.93 0.48 1c4gA1 LEU 370 HD23 -0.14 -0.01 -0.26 -0.04 0.89 0.44 1c4gA1 SER 371 H -0.03 0.77 0.25 -0.55 8.46 8.89 1c4gA1 SER 371 HA 0.14 0.18 1.07 -0.75 4.49 5.12 1c4gA1 SER 371 HB2 -0.09 0.01 0.11 -0.04 3.95 3.93 1c4gA1 SER 371 HB3 0.33 0.02 0.09 -0.04 3.93 4.33 1c4gA1 LEU 372 H -0.01 0.43 0.32 -0.55 8.37 8.57 1c4gA1 LEU 372 HA 0.09 0.22 1.18 -0.75 4.35 5.08 1c4gA1 LEU 372 HB2 -0.02 -0.02 0.00 -0.04 1.64 1.57 1c4gA1 LEU 372 HB3 0.44 -0.03 0.21 -0.04 1.64 2.22 1c4gA1 LEU 372 HG 0.17 0.04 0.11 -0.04 1.64 1.92 1c4gA1 LEU 372 HD13 0.27 -0.03 0.06 -0.04 0.93 1.20 1c4gA1 LEU 372 HD23 0.04 -0.03 0.04 -0.04 0.89 0.89 1c4gA1 CYS 373 H -0.06 0.54 0.23 -0.55 8.50 8.66 1c4gA1 CYS 373 HA -0.20 0.37 0.92 -0.75 4.58 4.92 1c4gA1 CYS 373 HB2 -2.00 -0.11 -0.05 -0.04 2.97 0.77 1c4gA1 CYS 373 HB3 -0.74 0.06 -0.23 -0.04 2.97 2.01 1c4gA1 GLY 374 H -0.19 0.32 0.18 -0.55 8.43 8.19 1c4gA1 GLY 374 HA2 0.32 0.24 0.40 -0.51 4.01 4.47 1c4gA1 GLY 374 HA3 0.14 0.04 0.50 -0.51 4.01 4.18 1c4gA1 GLU 375 H 0.20 0.21 0.05 -0.55 8.60 8.51 1c4gA1 GLU 375 HA -0.04 0.25 0.77 -0.75 4.29 4.52 1c4gA1 GLU 375 HB2 0.00 -0.19 -0.01 -0.04 2.09 1.85 1c4gA1 GLU 375 HB3 -0.05 0.05 0.12 -0.04 1.99 2.07 1c4gA1 GLU 375 HG2 0.16 0.07 -0.41 -0.04 2.34 2.12 1c4gA1 GLU 375 HG3 0.31 0.03 -0.04 -0.04 2.34 2.60 1c4gA1 GLU 376 H -0.16 0.21 0.09 -0.55 8.60 8.19 1c4gA1 GLU 376 HA -0.37 0.03 0.22 -0.75 4.29 3.42 1c4gA1 GLU 376 HB2 -0.13 0.02 0.03 -0.04 2.09 1.98 1c4gA1 GLU 376 HB3 -0.58 0.01 0.06 -0.04 1.99 1.43 1c4gA1 GLU 376 HG2 0.14 0.19 -0.22 -0.04 2.34 2.41 1c4gA1 GLU 376 HG3 -0.14 -0.10 -0.04 -0.04 2.34 2.01 1c4gA1 SER 377 H -0.02 0.02 -0.43 -0.55 8.46 7.48 1c4gA1 SER 377 HA 0.16 0.16 0.51 -0.75 4.49 4.57 1c4gA1 SER 377 HB2 0.14 0.04 0.13 -0.04 3.95 4.21 1c4gA1 SER 377 HB3 0.10 0.02 0.03 -0.04 3.93 4.04 1c4gA1 PHE 378 H -0.69 0.39 -0.60 -0.55 8.34 6.89 1c4gA1 PHE 378 HA 0.05 0.04 0.37 -0.75 4.62 4.32 1c4gA1 PHE 378 HB2 0.06 0.02 -0.07 -0.04 3.15 3.12 1c4gA1 PHE 378 HB3 0.04 0.13 0.11 -0.04 3.06 3.30 1c4gA1 PHE 378 HD2 0.05 -0.04 -0.11 -0.04 7.28 7.14 1c4gA1 PHE 378 HE2 0.23 -0.06 0.08 -0.04 7.38 7.59 1c4gA1 PHE 378 HZ 0.21 -0.16 0.12 -0.04 7.32 7.45 1c4gA1 GLY 379 H 0.11 0.22 -0.24 -0.55 8.43 7.97 1c4gA1 GLY 379 HA2 0.19 0.23 0.98 -0.51 4.01 4.90 1c4gA1 GLY 379 HA3 0.30 -0.05 0.20 -0.51 4.01 3.95 1c4gA1 THR 380 H 0.25 0.18 0.10 -0.55 8.28 8.26 1c4gA1 THR 380 HA 0.33 0.13 0.74 -0.75 4.39 4.84 1c4gA1 THR 380 HB 0.56 0.01 -0.04 -0.04 4.32 4.81 1c4gA1 THR 380 HG23 0.33 0.04 -0.01 -0.04 1.22 1.54 1c4gA1 GLY 381 H 0.26 0.80 0.42 -0.55 8.43 9.36 1c4gA1 GLY 381 HA2 -0.46 0.08 0.84 -0.51 4.01 3.96 1c4gA1 GLY 381 HA3 0.04 -0.01 0.19 -0.51 4.01 3.73 1c4gA1 SER 382 H -0.29 0.31 0.17 -0.55 8.46 8.10 1c4gA1 SER 382 HA -0.04 0.17 0.78 -0.75 4.49 4.64 1c4gA1 SER 382 HB2 -0.89 -0.14 -0.12 -0.04 3.95 2.76 1c4gA1 SER 382 HB3 -0.04 -0.12 0.10 -0.04 3.93 3.83 1c4gA1 ASP 383 H 0.10 0.39 0.22 -0.55 8.40 8.57 1c4gA1 ASP 383 HA -0.00 0.24 0.51 -0.75 4.63 4.62 1c4gA1 ASP 383 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1c4gA1 ASP 383 HB3 0.06 0.07 0.09 -0.04 2.70 2.88 1c4gA1 HIS 384 H -0.08 -0.03 -0.29 -0.55 8.41 7.47 1c4gA1 HIS 384 HA -0.34 0.09 0.34 -0.75 4.63 3.96 1c4gA1 HIS 384 HB2 -0.50 0.04 -0.00 -0.04 3.26 2.76 1c4gA1 HIS 384 HB3 -1.00 -0.02 0.04 -0.04 3.20 2.18 1c4gA1 HIS 384 HD2 -0.64 -0.05 -0.21 -0.04 6.97 6.02 1c4gA1 HIS 384 HE1 0.01 -0.12 -0.12 -0.04 7.75 7.48 1c4gA1 ILE 385 H -0.59 0.13 -0.46 -0.55 8.25 6.77 1c4gA1 ILE 385 HA -0.20 0.26 0.54 -0.75 4.18 4.02 1c4gA1 ILE 385 HB -0.25 -0.24 0.05 -0.04 1.89 1.41 1c4gA1 ILE 385 HG12 -1.81 -0.07 -0.17 -0.04 1.49 -0.60 1c4gA1 ILE 385 HG13 -0.55 0.14 -0.20 -0.04 1.21 0.55 1c4gA1 ILE 385 HG23 -0.23 0.04 -0.18 -0.04 0.93 0.52 1c4gA1 ILE 385 HD13 -0.25 -0.04 -0.11 -0.04 0.88 0.44 1c4gA1 ARG 386 H -0.14 0.08 0.02 -0.55 8.46 7.87 1c4gA1 ARG 386 HA 0.03 0.30 0.93 -0.75 4.34 4.84 1c4gA1 ARG 386 HB2 -0.04 -0.03 -0.21 -0.04 1.90 1.59 1c4gA1 ARG 386 HB3 0.04 -0.15 0.09 -0.04 1.80 1.74 1c4gA1 ARG 386 HG2 -0.03 0.10 -0.24 -0.04 1.67 1.45 1c4gA1 ARG 386 HG3 -0.01 0.08 -0.09 -0.04 1.67 1.61 1c4gA1 ARG 386 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 1c4gA1 ARG 386 HD3 0.06 -0.18 0.03 -0.04 3.22 3.10 1c4gA1 GLU 387 H -0.20 0.05 -0.03 -0.55 8.60 7.87 1c4gA1 GLU 387 HA -0.20 0.15 0.83 -0.75 4.29 4.31 1c4gA1 GLU 387 HB2 -0.21 -0.02 0.00 -0.04 2.09 1.83 1c4gA1 GLU 387 HB3 -0.28 -0.00 -0.07 -0.04 1.99 1.60 1c4gA1 GLU 387 HG2 -0.11 0.07 -0.13 -0.04 2.34 2.13 1c4gA1 GLU 387 HG3 -0.13 0.14 -0.05 -0.04 2.34 2.26 1c4gA1 LYS 388 H -0.82 0.01 0.07 -0.55 8.42 7.12 1c4gA1 LYS 388 HA -1.25 0.17 0.43 -0.75 4.32 2.91 1c4gA1 LYS 388 HB2 -0.43 0.32 -0.01 -0.04 1.87 1.71 1c4gA1 LYS 388 HB3 -1.34 0.06 -0.13 -0.04 1.79 0.35 1c4gA1 LYS 388 HG2 -1.69 -0.02 0.00 -0.04 1.46 -0.29 1c4gA1 LYS 388 HG3 -0.56 -0.11 0.01 -0.04 1.46 0.76 1c4gA1 LYS 388 HD2 -0.13 0.01 -0.20 -0.04 1.69 1.33 1c4gA1 LYS 388 HD3 -0.07 0.04 -0.08 -0.04 1.68 1.53 1c4gA1 LYS 388 HE2 0.36 -0.04 -0.05 -0.04 2.99 3.22 1c4gA1 LYS 388 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.80 1c4gA1 ASP 389 H -0.09 0.48 0.10 -0.55 8.40 8.34 1c4gA1 ASP 389 HA -0.01 0.05 0.93 -0.75 4.63 4.84 1c4gA1 ASP 389 HB2 0.02 0.14 -0.31 -0.04 2.71 2.52 1c4gA1 ASP 389 HB3 0.31 0.03 0.14 -0.04 2.70 3.14 1c4gA1 GLY 390 H 0.09 0.42 0.15 -0.55 8.43 8.54 1c4gA1 GLY 390 HA2 0.30 0.06 0.05 -0.51 4.01 3.91 1c4gA1 GLY 390 HA3 0.34 0.13 -0.02 -0.51 4.01 3.95 1c4gA1 LEU 391 H 0.14 0.15 -0.03 -0.55 8.37 8.08 1c4gA1 LEU 391 HA 0.31 0.09 0.43 -0.75 4.35 4.43 1c4gA1 LEU 391 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.56 1c4gA1 LEU 391 HB3 0.30 0.04 -0.04 -0.04 1.64 1.90 1c4gA1 LEU 391 HG 0.16 0.06 -0.12 -0.04 1.64 1.70 1c4gA1 LEU 391 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1c4gA1 LEU 391 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 1c4gA1 TRP 392 H 0.49 0.06 -0.32 -0.55 7.97 7.65 1c4gA1 TRP 392 HA 0.34 0.09 0.37 -0.75 4.62 4.67 1c4gA1 TRP 392 HB2 0.20 -0.00 -0.01 -0.04 3.23 3.38 1c4gA1 TRP 392 HB3 0.20 0.08 0.04 -0.04 3.23 3.51 1c4gA1 TRP 392 HD1 -0.47 0.02 -0.08 -0.04 7.22 6.65 1c4gA1 TRP 392 HE1 -0.55 0.05 -0.09 -0.04 10.20 9.57 1c4gA1 TRP 392 HE3 0.18 0.10 -0.17 -0.04 7.59 7.66 1c4gA1 TRP 392 HZ2 0.32 0.06 -0.10 -0.04 7.44 7.69 1c4gA1 TRP 392 HZ3 0.17 -0.06 -0.25 -0.04 7.13 6.95 1c4gA1 TRP 392 HH2 0.18 0.10 -0.08 -0.04 7.19 7.35 1c4gA1 ALA 393 H 0.55 0.40 -0.26 -0.55 8.40 8.55 1c4gA1 ALA 393 HA -0.26 0.07 0.32 -0.75 4.34 3.71 1c4gA1 ALA 393 HB3 0.41 0.05 0.04 -0.04 1.41 1.87 1c4gA1 VAL 394 H 0.25 0.48 -0.11 -0.55 8.24 8.30 1c4gA1 VAL 394 HA 0.28 0.03 0.45 -0.75 4.13 4.14 1c4gA1 VAL 394 HB 0.26 0.02 0.11 -0.04 2.12 2.47 1c4gA1 VAL 394 HG13 0.23 0.00 -0.21 -0.04 0.97 0.95 1c4gA1 VAL 394 HG23 0.27 0.04 -0.05 -0.04 0.95 1.17 1c4gA1 LEU 395 H -0.10 0.62 -0.14 -0.55 8.37 8.19 1c4gA1 LEU 395 HA -0.40 -0.00 0.29 -0.75 4.35 3.48 1c4gA1 LEU 395 HB2 -0.90 0.10 0.04 -0.04 1.64 0.84 1c4gA1 LEU 395 HB3 -1.10 -0.03 0.01 -0.04 1.64 0.48 1c4gA1 LEU 395 HG -0.09 0.21 0.05 -0.04 1.64 1.77 1c4gA1 LEU 395 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1c4gA1 LEU 395 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.49 1c4gA1 ALA 396 H -0.47 0.37 -0.42 -0.55 8.40 7.34 1c4gA1 ALA 396 HA -0.30 0.04 0.49 -0.75 4.34 3.81 1c4gA1 ALA 396 HB3 -0.66 0.04 0.04 -0.04 1.41 0.79 1c4gA1 TRP 397 H 0.02 0.50 -0.19 -0.55 7.97 7.75 1c4gA1 TRP 397 HA -0.15 0.01 0.43 -0.75 4.62 4.16 1c4gA1 TRP 397 HB2 -0.03 0.16 0.17 -0.04 3.23 3.49 1c4gA1 TRP 397 HB3 -0.13 -0.05 -0.07 -0.04 3.23 2.94 1c4gA1 TRP 397 HD1 -0.01 0.29 -0.02 -0.04 7.22 7.44 1c4gA1 TRP 397 HE1 -0.03 -0.05 -0.08 -0.04 10.20 10.00 1c4gA1 TRP 397 HE3 0.01 0.00 -0.03 -0.04 7.59 7.53 1c4gA1 TRP 397 HZ2 -0.09 -0.05 -0.06 -0.04 7.44 7.19 1c4gA1 TRP 397 HZ3 -0.03 0.00 -0.06 -0.04 7.13 7.00 1c4gA1 TRP 397 HH2 -0.10 -0.01 -0.10 -0.04 7.19 6.94 1c4gA1 LEU 398 H -0.24 0.40 -0.17 -0.55 8.37 7.81 1c4gA1 LEU 398 HA -0.28 0.04 0.54 -0.75 4.35 3.90 1c4gA1 LEU 398 HB2 -0.33 0.07 0.05 -0.04 1.64 1.40 1c4gA1 LEU 398 HB3 -0.26 0.01 -0.02 -0.04 1.64 1.34 1c4gA1 LEU 398 HG -0.47 0.03 -0.08 -0.04 1.64 1.08 1c4gA1 LEU 398 HD13 -0.21 -0.02 -0.15 -0.04 0.93 0.51 1c4gA1 LEU 398 HD23 -0.35 0.00 -0.08 -0.04 0.89 0.42 1c4gA1 SER 399 H -0.29 0.43 -0.27 -0.55 8.46 7.78 1c4gA1 SER 399 HA -0.11 0.02 0.43 -0.75 4.49 4.08 1c4gA1 SER 399 HB2 -0.12 0.12 0.10 -0.04 3.95 4.01 1c4gA1 SER 399 HB3 -0.00 0.14 -0.03 -0.04 3.93 3.99 1c4gA1 ILE 400 H -0.23 0.39 -0.22 -0.55 8.25 7.64 1c4gA1 ILE 400 HA -0.14 0.05 0.41 -0.75 4.18 3.75 1c4gA1 ILE 400 HB -0.43 0.06 0.09 -0.04 1.89 1.57 1c4gA1 ILE 400 HG12 -0.27 0.02 -0.04 -0.04 1.49 1.16 1c4gA1 ILE 400 HG13 -0.30 0.08 -0.04 -0.04 1.21 0.90 1c4gA1 ILE 400 HG23 -0.31 -0.01 -0.26 -0.04 0.93 0.30 1c4gA1 ILE 400 HD13 -0.74 -0.03 -0.22 -0.04 0.88 -0.16 1c4gA1 LEU 401 H -0.12 0.52 -0.14 -0.55 8.37 8.08 1c4gA1 LEU 401 HA -0.04 -0.01 0.49 -0.75 4.35 4.03 1c4gA1 LEU 401 HB2 -0.11 0.05 0.13 -0.04 1.64 1.66 1c4gA1 LEU 401 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.51 1c4gA1 LEU 401 HG 0.10 0.13 0.06 -0.04 1.64 1.89 1c4gA1 LEU 401 HD13 -0.15 -0.04 -0.10 -0.04 0.93 0.61 1c4gA1 LEU 401 HD23 0.10 -0.03 -0.08 -0.04 0.89 0.84 1c4gA1 ALA 402 H -0.10 0.56 -0.24 -0.55 8.40 8.08 1c4gA1 ALA 402 HA -0.05 0.01 0.36 -0.75 4.34 3.91 1c4gA1 ALA 402 HB3 -0.07 0.00 0.06 -0.04 1.41 1.36 1c4gA1 THR 403 H -0.05 0.39 -0.17 -0.55 8.28 7.89 1c4gA1 THR 403 HA -0.02 0.07 0.65 -0.75 4.39 4.34 1c4gA1 THR 403 HB -0.01 -0.04 0.03 -0.04 4.32 4.26 1c4gA1 THR 403 HG23 -0.01 0.04 0.09 -0.04 1.22 1.31 1c4gA1 ARG 404 H -0.05 0.54 0.01 -0.55 8.46 8.41 1c4gA1 ARG 404 HA -0.02 0.06 0.51 -0.75 4.34 4.13 1c4gA1 ARG 404 HB2 -0.05 0.13 0.18 -0.04 1.90 2.12 1c4gA1 ARG 404 HB3 -0.03 -0.13 -0.02 -0.04 1.80 1.58 1c4gA1 ARG 404 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 1c4gA1 ARG 404 HG3 -0.06 0.03 0.06 -0.04 1.67 1.66 1c4gA1 ARG 404 HD2 -0.11 -0.04 -0.06 -0.04 3.22 2.97 1c4gA1 ARG 404 HD3 -0.05 -0.08 -0.05 -0.04 3.22 3.01 1c4gA1 LYS 405 H -0.03 0.63 -0.05 -0.55 8.42 8.41 1c4gA1 LYS 405 HA -0.02 0.09 0.25 -0.75 4.32 3.88 1c4gA1 LYS 405 HB2 -0.01 0.29 -0.08 -0.04 1.87 2.03 1c4gA1 LYS 405 HB3 -0.01 -0.13 0.19 -0.04 1.79 1.79 1c4gA1 LYS 405 HG2 -0.02 -0.10 0.01 -0.04 1.46 1.31 1c4gA1 LYS 405 HG3 -0.02 0.23 -0.20 -0.04 1.46 1.43 1c4gA1 LYS 405 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 1c4gA1 LYS 405 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.53 1c4gA1 LYS 405 HE2 -0.01 -0.12 -0.00 -0.04 2.99 2.81 1c4gA1 LYS 405 HE3 -0.01 0.21 -0.05 -0.04 2.99 3.10 1c4gA1 GLN 406 H -0.02 0.04 -0.20 -0.55 8.47 7.74 1c4gA1 GLN 406 HA -0.02 0.15 0.61 -0.75 4.36 4.35 1c4gA1 GLN 406 HB2 -0.02 0.01 -0.06 -0.04 2.15 2.04 1c4gA1 GLN 406 HB3 -0.03 0.00 -0.08 -0.04 2.02 1.88 1c4gA1 GLN 406 HG2 -0.03 -0.09 -0.08 -0.04 2.40 2.16 1c4gA1 GLN 406 HG3 -0.02 0.05 -0.06 -0.04 2.39 2.32 1c4gA1 GLN 406 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 1c4gA1 GLN 406 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.55 1c4gA1 SER 407 H -0.03 0.07 0.13 -0.55 8.46 8.08 1c4gA1 SER 407 HA -0.01 0.22 0.62 -0.75 4.49 4.56 1c4gA1 SER 407 HB2 -0.06 0.05 0.19 -0.04 3.95 4.09 1c4gA1 SER 407 HB3 -0.04 0.13 0.16 -0.04 3.93 4.13 1c4gA1 VAL 408 H 0.00 0.24 0.18 -0.55 8.24 8.11 1c4gA1 VAL 408 HA 0.14 0.12 0.33 -0.75 4.13 3.97 1c4gA1 VAL 408 HB 0.00 -0.06 0.22 -0.04 2.12 2.24 1c4gA1 VAL 408 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 1c4gA1 VAL 408 HG23 0.27 0.05 0.04 -0.04 0.95 1.27 1c4gA1 GLU 409 H -0.31 0.09 -0.09 -0.55 8.60 7.74 1c4gA1 GLU 409 HA -1.29 0.07 0.32 -0.75 4.29 2.64 1c4gA1 GLU 409 HB2 -0.53 -0.00 0.12 -0.04 2.09 1.64 1c4gA1 GLU 409 HB3 -0.31 0.02 0.03 -0.04 1.99 1.68 1c4gA1 GLU 409 HG2 -0.40 0.01 -0.03 -0.04 2.34 1.87 1c4gA1 GLU 409 HG3 -1.53 -0.02 0.04 -0.04 2.34 0.79 1c4gA1 ASP 410 H -0.17 0.08 -0.23 -0.55 8.40 7.53 1c4gA1 ASP 410 HA -0.14 0.06 0.39 -0.75 4.63 4.18 1c4gA1 ASP 410 HB2 -0.07 -0.01 0.07 -0.04 2.71 2.66 1c4gA1 ASP 410 HB3 -0.05 0.07 -0.05 -0.04 2.70 2.62 1c4gA1 ILE 411 H -0.08 0.42 -0.29 -0.55 8.25 7.75 1c4gA1 ILE 411 HA -0.05 0.07 0.40 -0.75 4.18 3.85 1c4gA1 ILE 411 HB 0.08 0.07 0.09 -0.04 1.89 2.09 1c4gA1 ILE 411 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 1c4gA1 ILE 411 HG13 -0.01 0.20 -0.07 -0.04 1.21 1.28 1c4gA1 ILE 411 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1c4gA1 ILE 411 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.69 1c4gA1 LEU 412 H -0.19 0.42 -0.15 -0.55 8.37 7.90 1c4gA1 LEU 412 HA -0.31 0.06 0.46 -0.75 4.35 3.81 1c4gA1 LEU 412 HB2 -0.24 0.13 0.10 -0.04 1.64 1.59 1c4gA1 LEU 412 HB3 -1.14 0.02 -0.05 -0.04 1.64 0.43 1c4gA1 LEU 412 HG 0.03 -0.00 -0.08 -0.04 1.64 1.54 1c4gA1 LEU 412 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.93 1c4gA1 LEU 412 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1c4gA1 LYS 413 H -0.45 0.51 -0.05 -0.55 8.42 7.88 1c4gA1 LYS 413 HA -0.46 0.02 0.43 -0.75 4.32 3.56 1c4gA1 LYS 413 HB2 -0.19 0.02 0.16 -0.04 1.87 1.82 1c4gA1 LYS 413 HB3 -0.12 0.00 -0.04 -0.04 1.79 1.59 1c4gA1 LYS 413 HG2 0.11 -0.02 0.04 -0.04 1.46 1.55 1c4gA1 LYS 413 HG3 -0.18 0.01 0.03 -0.04 1.46 1.28 1c4gA1 LYS 413 HD2 -0.08 -0.05 -0.12 -0.04 1.69 1.40 1c4gA1 LYS 413 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1c4gA1 LYS 413 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 1c4gA1 LYS 413 HE3 0.20 0.02 0.02 -0.04 2.99 3.18 1c4gA1 ASP 414 H -0.15 0.57 -0.22 -0.55 8.40 8.06 1c4gA1 ASP 414 HA 0.04 0.01 0.44 -0.75 4.63 4.37 1c4gA1 ASP 414 HB2 -0.02 0.05 0.12 -0.04 2.71 2.83 1c4gA1 ASP 414 HB3 -0.01 0.13 0.12 -0.04 2.70 2.90 1c4gA1 HIS 415 H -0.03 0.57 -0.07 -0.55 8.41 8.32 1c4gA1 HIS 415 HA 0.15 0.04 0.38 -0.75 4.63 4.45 1c4gA1 HIS 415 HB2 -0.04 0.08 0.08 -0.04 3.26 3.34 1c4gA1 HIS 415 HB3 -0.18 -0.03 0.13 -0.04 3.20 3.08 1c4gA1 HIS 415 HD2 0.12 -0.03 -0.17 -0.04 6.97 6.84 1c4gA1 HIS 415 HE1 -0.36 0.10 -0.15 -0.04 7.75 7.30 1c4gA1 TRP 416 H -0.14 0.73 -0.17 -0.55 7.97 7.84 1c4gA1 TRP 416 HA 0.06 0.13 0.30 -0.75 4.62 4.36 1c4gA1 TRP 416 HB2 -0.14 0.10 0.06 -0.04 3.23 3.21 1c4gA1 TRP 416 HB3 -0.02 -0.08 -0.18 -0.04 3.23 2.90 1c4gA1 TRP 416 HD1 0.09 0.08 -0.08 -0.04 7.22 7.27 1c4gA1 TRP 416 HE1 0.01 -0.12 -0.02 -0.04 10.20 10.02 1c4gA1 TRP 416 HE3 -0.08 -0.01 -0.13 -0.04 7.59 7.33 1c4gA1 TRP 416 HZ2 -0.01 -0.10 -0.01 -0.04 7.44 7.28 1c4gA1 TRP 416 HZ3 0.10 0.03 -0.01 -0.04 7.13 7.21 1c4gA1 TRP 416 HH2 0.19 -0.03 -0.02 -0.04 7.19 7.29 1c4gA1 HIS 417 H 0.04 0.56 -0.13 -0.55 8.41 8.34 1c4gA1 HIS 417 HA 0.12 0.02 0.53 -0.75 4.63 4.55 1c4gA1 HIS 417 HB2 0.06 0.09 0.12 -0.04 3.26 3.49 1c4gA1 HIS 417 HB3 0.04 -0.06 0.06 -0.04 3.20 3.20 1c4gA1 HIS 417 HD2 0.14 -0.00 -0.07 -0.04 6.97 7.00 1c4gA1 HIS 417 HE1 0.10 -0.06 -0.02 -0.04 7.75 7.73 1c4gA1 LYS 418 H 0.06 0.32 -0.40 -0.55 8.42 7.85 1c4gA1 LYS 418 HA -0.13 0.08 0.63 -0.75 4.32 4.14 1c4gA1 LYS 418 HB2 -0.08 0.17 0.08 -0.04 1.87 2.01 1c4gA1 LYS 418 HB3 -0.46 0.00 -0.01 -0.04 1.79 1.28 1c4gA1 LYS 418 HG2 -0.45 0.01 0.08 -0.04 1.46 1.06 1c4gA1 LYS 418 HG3 -0.15 -0.04 0.04 -0.04 1.46 1.26 1c4gA1 LYS 418 HD2 -0.14 -0.00 -0.03 -0.04 1.69 1.48 1c4gA1 LYS 418 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 1c4gA1 LYS 418 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1c4gA1 LYS 418 HE3 -0.01 0.11 -0.11 -0.04 2.99 2.93 1c4gA1 PHE 419 H 0.11 0.11 -0.15 -0.55 8.34 7.85 1c4gA1 PHE 419 HA 0.03 0.19 0.92 -0.75 4.62 5.01 1c4gA1 PHE 419 HB2 -0.10 0.07 0.04 -0.04 3.15 3.11 1c4gA1 PHE 419 HB3 0.02 -0.09 -0.06 -0.04 3.06 2.88 1c4gA1 PHE 419 HD2 -0.33 0.13 -0.04 -0.04 7.28 7.01 1c4gA1 PHE 419 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 1c4gA1 PHE 419 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1c4gA1 GLY 420 H 0.26 0.15 0.21 -0.55 8.43 8.51 1c4gA1 GLY 420 HA2 0.16 0.08 0.40 -0.51 4.01 4.14 1c4gA1 GLY 420 HA3 0.22 0.18 0.92 -0.51 4.01 4.81 1c4gA1 ARG 421 H 0.09 0.53 0.26 -0.55 8.46 8.79 1c4gA1 ARG 421 HA -0.03 0.20 1.09 -0.75 4.34 4.84 1c4gA1 ARG 421 HB2 -0.54 0.02 -0.05 -0.04 1.90 1.29 1c4gA1 ARG 421 HB3 -0.28 -0.03 0.15 -0.04 1.80 1.60 1c4gA1 ARG 421 HG2 -1.48 -0.07 -0.26 -0.04 1.67 -0.18 1c4gA1 ARG 421 HG3 -0.93 -0.08 -0.06 -0.04 1.67 0.56 1c4gA1 ARG 421 HD2 -2.55 -0.03 -0.07 -0.04 3.22 0.52 1c4gA1 ARG 421 HD3 -1.35 0.22 0.06 -0.04 3.22 2.11 1c4gA1 ASN 422 H -0.06 0.18 0.08 -0.55 8.53 8.18 1c4gA1 ASN 422 HA 0.12 0.23 0.82 -0.75 4.76 5.18 1c4gA1 ASN 422 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.84 1c4gA1 ASN 422 HB3 -0.02 -0.11 -0.03 -0.04 2.79 2.59 1c4gA1 ASN 422 HD21 -0.28 0.16 -0.33 -0.04 7.03 6.54 1c4gA1 ASN 422 HD22 0.01 0.03 -0.21 -0.04 7.74 7.53 1c4gA1 PHE 423 H 0.34 0.71 0.17 -0.55 8.34 9.00 1c4gA1 PHE 423 HA -0.01 0.09 0.66 -0.75 4.62 4.60 1c4gA1 PHE 423 HB2 -0.02 -0.07 0.17 -0.04 3.15 3.19 1c4gA1 PHE 423 HB3 -0.02 -0.04 0.00 -0.04 3.06 2.97 1c4gA1 PHE 423 HD2 -0.06 0.18 0.12 -0.04 7.28 7.48 1c4gA1 PHE 423 HE2 -0.12 0.15 0.08 -0.04 7.38 7.45 1c4gA1 PHE 423 HZ -0.16 0.25 0.16 -0.04 7.32 7.53 1c4gA1 PHE 424 H 0.26 0.25 0.22 -0.55 8.34 8.52 1c4gA1 PHE 424 HA 0.06 0.53 0.88 -0.75 4.62 5.33 1c4gA1 PHE 424 HB2 0.01 0.06 -0.33 -0.04 3.15 2.84 1c4gA1 PHE 424 HB3 0.02 -0.12 0.02 -0.04 3.06 2.94 1c4gA1 PHE 424 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 1c4gA1 PHE 424 HE2 0.03 0.25 -0.02 -0.04 7.38 7.60 1c4gA1 PHE 424 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.14 1c4gA1 THR 425 H -0.51 0.42 0.30 -0.55 8.28 7.94 1c4gA1 THR 425 HA 0.15 0.10 0.52 -0.75 4.39 4.40 1c4gA1 THR 425 HB 0.08 0.03 -0.17 -0.04 4.32 4.22 1c4gA1 THR 425 HG23 0.04 -0.04 -0.05 -0.04 1.22 1.13 1c4gA1 ARG 426 H 0.11 0.42 0.11 -0.55 8.46 8.55 1c4gA1 ARG 426 HA -0.10 0.48 1.00 -0.75 4.34 4.97 1c4gA1 ARG 426 HB2 0.28 -0.06 0.11 -0.04 1.90 2.20 1c4gA1 ARG 426 HB3 0.12 -0.07 0.29 -0.04 1.80 2.10 1c4gA1 ARG 426 HG2 -0.16 0.18 -0.03 -0.04 1.67 1.62 1c4gA1 ARG 426 HG3 0.44 -0.05 -0.03 -0.04 1.67 1.99 1c4gA1 ARG 426 HD2 0.07 -0.01 0.10 -0.04 3.22 3.34 1c4gA1 ARG 426 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1c4gA1 TYR 427 H 0.03 0.33 -0.29 -0.55 8.29 7.80 1c4gA1 TYR 427 HA -0.13 0.02 0.66 -0.75 4.56 4.36 1c4gA1 TYR 427 HB2 -0.10 -0.05 0.02 -0.04 3.06 2.89 1c4gA1 TYR 427 HB3 -0.11 0.06 0.16 -0.04 2.98 3.04 1c4gA1 TYR 427 HD2 -0.17 0.04 -0.10 -0.04 7.15 6.88 1c4gA1 TYR 427 HE2 -0.13 -0.01 -0.01 -0.04 6.85 6.66 1c4gA1 ASP 428 H -0.08 0.26 0.08 -0.55 8.40 8.11 1c4gA1 ASP 428 HA -0.01 0.12 0.63 -0.75 4.63 4.62 1c4gA1 ASP 428 HB2 -0.07 -0.05 0.04 -0.04 2.71 2.60 1c4gA1 ASP 428 HB3 -0.03 -0.08 -0.00 -0.04 2.70 2.54 1c4gA1 TYR 429 H 0.12 0.27 -0.17 -0.55 8.29 7.97 1c4gA1 TYR 429 HA 0.01 0.23 0.58 -0.75 4.56 4.62 1c4gA1 TYR 429 HB2 -0.01 0.00 0.17 -0.04 3.06 3.18 1c4gA1 TYR 429 HB3 0.00 -0.01 0.15 -0.04 2.98 3.07 1c4gA1 TYR 429 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.02 1c4gA1 TYR 429 HE2 -0.07 0.01 -0.16 -0.04 6.85 6.60 1c4gA1 GLU 430 H -0.02 0.09 -0.25 -0.55 8.60 7.88 1c4gA1 GLU 430 HA 0.04 -0.15 0.33 -0.75 4.29 3.76 1c4gA1 GLU 430 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 1c4gA1 GLU 430 HB3 -0.01 0.02 0.05 -0.04 1.99 2.00 1c4gA1 GLU 430 HG2 0.02 0.06 -0.09 -0.04 2.34 2.29 1c4gA1 GLU 430 HG3 0.03 0.10 -0.45 -0.04 2.34 1.98 1c4gA1 GLU 431 H 0.05 -0.07 0.10 -0.55 8.60 8.13 1c4gA1 GLU 431 HA 0.04 -0.04 0.10 -0.75 4.29 3.64 1c4gA1 GLU 431 HB2 0.04 -0.09 -0.09 -0.04 2.09 1.90 1c4gA1 GLU 431 HB3 0.03 0.12 -0.14 -0.04 1.99 1.97 1c4gA1 GLU 431 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 1c4gA1 GLU 431 HG3 0.03 0.10 -0.12 -0.04 2.34 2.30 1c4gA1 VAL 432 H 0.05 0.13 0.03 -0.55 8.24 7.90 1c4gA1 VAL 432 HA 0.05 0.30 1.07 -0.75 4.13 4.79 1c4gA1 VAL 432 HB 0.08 0.01 0.03 -0.04 2.12 2.20 1c4gA1 VAL 432 HG13 0.11 0.02 -0.41 -0.04 0.97 0.64 1c4gA1 VAL 432 HG23 0.09 -0.08 0.12 -0.04 0.95 1.04 1c4gA1 GLU 433 H 0.03 0.12 0.18 -0.55 8.60 8.39 1c4gA1 GLU 433 HA 0.02 0.27 1.07 -0.75 4.29 4.90 1c4gA1 GLU 433 HB2 0.02 0.09 0.02 -0.04 2.09 2.18 1c4gA1 GLU 433 HB3 0.01 -0.23 0.08 -0.04 1.99 1.80 1c4gA1 GLU 433 HG2 0.02 0.12 0.05 -0.04 2.34 2.48 1c4gA1 GLU 433 HG3 0.01 0.22 0.01 -0.04 2.34 2.53 1c4gA1 ALA 434 H 0.02 0.25 0.20 -0.55 8.40 8.31 1c4gA1 ALA 434 HA 0.02 0.04 0.01 -0.75 4.34 3.65 1c4gA1 ALA 434 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 1c4gA1 GLU 435 H 0.01 -0.05 -0.16 -0.55 8.60 7.85 1c4gA1 GLU 435 HA 0.01 0.19 0.65 -0.75 4.29 4.39 1c4gA1 GLU 435 HB2 0.01 -0.06 -0.06 -0.04 2.09 1.93 1c4gA1 GLU 435 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1c4gA1 GLU 435 HG2 0.01 0.00 0.14 -0.04 2.34 2.45 1c4gA1 GLU 435 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1c4gA1 GLY 436 H 0.00 0.03 -0.01 -0.55 8.43 7.91 1c4gA1 GLY 436 HA2 -0.00 0.23 0.43 -0.51 4.01 4.16 1c4gA1 GLY 436 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 1c4gA1 ALA 437 H -0.01 0.14 0.05 -0.55 8.40 8.04 1c4gA1 ALA 437 HA -0.01 -0.02 0.17 -0.75 4.34 3.72 1c4gA1 ALA 437 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 1c4gA1 THR 438 H -0.00 0.75 -0.21 -0.55 8.28 8.28 1c4gA1 THR 438 HA 0.01 0.18 0.72 -0.75 4.39 4.55 1c4gA1 THR 438 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 1c4gA1 THR 438 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1c4gA1 LYS 439 H -0.00 0.26 0.19 -0.55 8.42 8.31 1c4gA1 LYS 439 HA -0.00 0.13 0.34 -0.75 4.32 4.04 1c4gA1 LYS 439 HB2 -0.01 0.03 0.02 -0.04 1.87 1.86 1c4gA1 LYS 439 HB3 -0.00 0.04 0.09 -0.04 1.79 1.87 1c4gA1 LYS 439 HG2 -0.00 0.03 0.10 -0.04 1.46 1.55 1c4gA1 LYS 439 HG3 -0.00 -0.04 0.23 -0.04 1.46 1.61 1c4gA1 LYS 439 HD2 -0.01 -0.12 0.23 -0.04 1.69 1.76 1c4gA1 LYS 439 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.69 1c4gA1 LYS 439 HE2 -0.00 -0.05 0.10 -0.04 2.99 3.00 1c4gA1 LYS 439 HE3 -0.00 0.12 0.21 -0.04 2.99 3.28 1c4gA1 MET 440 H -0.01 0.24 -0.09 -0.55 8.47 8.06 1c4gA1 MET 440 HA -0.03 0.07 0.23 -0.75 4.52 4.04 1c4gA1 MET 440 HB2 -0.02 0.05 -0.00 -0.04 2.15 2.14 1c4gA1 MET 440 HB3 -0.02 0.08 -0.03 -0.04 2.03 2.02 1c4gA1 MET 440 HG2 -0.02 -0.05 -0.09 -0.04 2.63 2.43 1c4gA1 MET 440 HG3 -0.02 0.07 -0.20 -0.04 2.56 2.37 1c4gA1 MET 440 HE3 0.01 0.00 -0.06 -0.04 2.10 2.02 1c4gA1 MET 441 H -0.02 0.22 -0.53 -0.55 8.47 7.59 1c4gA1 MET 441 HA -0.10 0.04 0.49 -0.75 4.52 4.20 1c4gA1 MET 441 HB2 0.00 0.22 0.03 -0.04 2.15 2.37 1c4gA1 MET 441 HB3 -0.00 0.02 0.18 -0.04 2.03 2.19 1c4gA1 MET 441 HG2 -0.02 -0.09 -0.18 -0.04 2.63 2.31 1c4gA1 MET 441 HG3 0.02 0.01 -0.04 -0.04 2.56 2.51 1c4gA1 MET 441 HE3 0.14 -0.03 -0.12 -0.04 2.10 2.06 1c4gA1 LYS 442 H -0.03 0.50 -0.53 -0.55 8.42 7.80 1c4gA1 LYS 442 HA -0.01 0.08 0.65 -0.75 4.32 4.28 1c4gA1 LYS 442 HB2 -0.00 0.06 -0.01 -0.04 1.87 1.88 1c4gA1 LYS 442 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1c4gA1 LYS 442 HG2 -0.00 0.01 0.12 -0.04 1.46 1.54 1c4gA1 LYS 442 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 1c4gA1 LYS 442 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 1c4gA1 LYS 442 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1c4gA1 LYS 442 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1c4gA1 LYS 442 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1c4gA1 ASP 443 H -0.04 0.24 -0.01 -0.55 8.40 8.04 1c4gA1 ASP 443 HA -0.01 0.09 0.47 -0.75 4.63 4.42 1c4gA1 ASP 443 HB2 -0.02 -0.05 -0.02 -0.04 2.71 2.58 1c4gA1 ASP 443 HB3 -0.04 0.24 0.21 -0.04 2.70 3.06 1c4gA1 LEU 444 H -0.09 0.15 -0.05 -0.55 8.37 7.84 1c4gA1 LEU 444 HA -0.04 0.09 0.56 -0.75 4.35 4.21 1c4gA1 LEU 444 HB2 -0.13 0.01 0.03 -0.04 1.64 1.51 1c4gA1 LEU 444 HB3 -0.08 -0.01 0.03 -0.04 1.64 1.54 1c4gA1 LEU 444 HG -0.19 0.05 0.07 -0.04 1.64 1.52 1c4gA1 LEU 444 HD13 -0.43 -0.01 0.01 -0.04 0.93 0.47 1c4gA1 LEU 444 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 1c4gA1 GLU 445 H -0.02 0.12 -0.37 -0.55 8.60 7.79 1c4gA1 GLU 445 HA 0.07 0.00 0.29 -0.75 4.29 3.90 1c4gA1 GLU 445 HB2 0.01 -0.02 0.04 -0.04 2.09 2.09 1c4gA1 GLU 445 HB3 0.03 0.07 0.14 -0.04 1.99 2.18 1c4gA1 GLU 445 HG2 0.06 -0.03 -0.08 -0.04 2.34 2.25 1c4gA1 GLU 445 HG3 0.04 -0.00 -0.05 -0.04 2.34 2.30 1c4gA1 ALA 446 H 0.18 0.19 0.15 -0.55 8.40 8.37 1c4gA1 ALA 446 HA 0.14 0.00 0.34 -0.75 4.34 4.07 1c4gA1 ALA 446 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 1c4gA1 LEU 447 H 0.07 0.35 -0.16 -0.55 8.37 8.08 1c4gA1 LEU 447 HA 0.09 0.02 0.24 -0.75 4.35 3.95 1c4gA1 LEU 447 HB2 0.03 -0.02 0.10 -0.04 1.64 1.70 1c4gA1 LEU 447 HB3 0.03 0.30 0.21 -0.04 1.64 2.14 1c4gA1 LEU 447 HG 0.00 -0.04 -0.15 -0.04 1.64 1.42 1c4gA1 LEU 447 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1c4gA1 LEU 447 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1c4gA1 MET 448 H 0.10 0.17 -0.24 -0.55 8.47 7.95 1c4gA1 MET 448 HA 0.13 0.08 0.36 -0.75 4.52 4.33 1c4gA1 MET 448 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1c4gA1 MET 448 HB3 -0.10 0.01 0.03 -0.04 2.03 1.93 1c4gA1 MET 448 HG2 -0.02 -0.00 0.02 -0.04 2.63 2.59 1c4gA1 MET 448 HG3 -0.10 -0.00 0.06 -0.04 2.56 2.47 1c4gA1 MET 448 HE3 -0.05 -0.00 0.00 -0.04 2.10 2.01 1c4gA1 PHE 449 H 0.28 0.66 -0.33 -0.55 8.34 8.40 1c4gA1 PHE 449 HA 0.03 0.06 0.45 -0.75 4.62 4.41 1c4gA1 PHE 449 HB2 0.03 0.23 0.19 -0.04 3.15 3.56 1c4gA1 PHE 449 HB3 0.01 -0.06 0.19 -0.04 3.06 3.16 1c4gA1 PHE 449 HD2 0.01 0.02 0.02 -0.04 7.28 7.30 1c4gA1 PHE 449 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.29 1c4gA1 PHE 449 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1c4gA1 ASP 450 H -0.03 0.74 0.04 -0.55 8.40 8.61 1c4gA1 ASP 450 HA -0.06 0.14 0.73 -0.75 4.63 4.68 1c4gA1 ASP 450 HB2 0.04 0.12 -0.07 -0.04 2.71 2.77 1c4gA1 ASP 450 HB3 -0.49 -0.01 0.08 -0.04 2.70 2.24 1c4gA1 ARG 451 H -0.13 0.18 0.08 -0.55 8.46 8.04 1c4gA1 ARG 451 HA -0.14 0.08 0.22 -0.75 4.34 3.75 1c4gA1 ARG 451 HB2 -0.08 -0.01 0.14 -0.04 1.90 1.91 1c4gA1 ARG 451 HB3 -0.09 0.03 0.09 -0.04 1.80 1.80 1c4gA1 ARG 451 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 1c4gA1 ARG 451 HG3 -0.03 0.01 0.05 -0.04 1.67 1.66 1c4gA1 ARG 451 HD2 -0.05 0.01 0.12 -0.04 3.22 3.25 1c4gA1 ARG 451 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 1c4gA1 SER 452 H -0.64 0.13 -0.50 -0.55 8.46 6.90 1c4gA1 SER 452 HA -0.17 0.29 0.95 -0.75 4.49 4.80 1c4gA1 SER 452 HB2 -0.43 0.01 -0.00 -0.04 3.95 3.49 1c4gA1 SER 452 HB3 -0.13 0.02 0.12 -0.04 3.93 3.90 1c4gA1 PHE 453 H -0.38 0.30 0.00 -0.55 8.34 7.71 1c4gA1 PHE 453 HA -0.05 0.24 0.65 -0.75 4.62 4.71 1c4gA1 PHE 453 HB2 -0.05 0.06 0.06 -0.04 3.15 3.18 1c4gA1 PHE 453 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 1c4gA1 PHE 453 HD2 -0.04 0.09 -0.08 -0.04 7.28 7.20 1c4gA1 PHE 453 HE2 -0.02 0.05 -0.04 -0.04 7.38 7.33 1c4gA1 PHE 453 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1c4gA1 VAL 454 H -0.01 0.14 -0.22 -0.55 8.24 7.60 1c4gA1 VAL 454 HA 0.03 0.03 0.42 -0.75 4.13 3.86 1c4gA1 VAL 454 HB -0.01 0.04 0.17 -0.04 2.12 2.27 1c4gA1 VAL 454 HG13 0.01 0.00 -0.00 -0.04 0.97 0.94 1c4gA1 VAL 454 HG23 -0.03 0.00 0.00 -0.04 0.95 0.88 1c4gA1 GLY 455 H 0.01 0.43 0.16 -0.55 8.43 8.48 1c4gA1 GLY 455 HA2 -0.02 -0.10 0.32 -0.51 4.01 3.71 1c4gA1 GLY 455 HA3 -0.01 0.17 0.67 -0.51 4.01 4.33 1c4gA1 LYS 456 H -0.08 0.08 0.18 -0.55 8.42 8.04 1c4gA1 LYS 456 HA -0.13 0.24 1.09 -0.75 4.32 4.76 1c4gA1 LYS 456 HB2 -0.19 -0.06 0.18 -0.04 1.87 1.76 1c4gA1 LYS 456 HB3 -0.47 0.01 -0.04 -0.04 1.79 1.25 1c4gA1 LYS 456 HG2 -0.18 0.03 0.04 -0.04 1.46 1.30 1c4gA1 LYS 456 HG3 -0.07 0.09 -0.07 -0.04 1.46 1.37 1c4gA1 LYS 456 HD2 -0.11 0.02 0.05 -0.04 1.69 1.61 1c4gA1 LYS 456 HD3 -0.26 -0.04 0.01 -0.04 1.68 1.35 1c4gA1 LYS 456 HE2 -0.17 0.03 0.01 -0.04 2.99 2.82 1c4gA1 LYS 456 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.75 1c4gA1 GLN 457 H -0.13 0.21 0.15 -0.55 8.47 8.16 1c4gA1 GLN 457 HA -0.09 0.04 0.60 -0.75 4.36 4.16 1c4gA1 GLN 457 HB2 -0.06 0.02 0.11 -0.04 2.15 2.18 1c4gA1 GLN 457 HB3 -0.04 0.05 0.01 -0.04 2.02 2.00 1c4gA1 GLN 457 HG2 -0.03 0.03 -0.00 -0.04 2.40 2.35 1c4gA1 GLN 457 HG3 -0.04 -0.02 -0.01 -0.04 2.39 2.29 1c4gA1 GLN 457 HE21 -0.04 0.19 -0.13 -0.04 6.97 6.95 1c4gA1 GLN 457 HE22 -0.04 -0.00 0.00 -0.04 7.69 7.61 1c4gA1 PHE 458 H 0.06 0.08 0.16 -0.55 8.34 8.08 1c4gA1 PHE 458 HA -0.04 0.29 0.93 -0.75 4.62 5.05 1c4gA1 PHE 458 HB2 -0.08 -0.06 0.06 -0.04 3.15 3.03 1c4gA1 PHE 458 HB3 -0.06 -0.04 -0.02 -0.04 3.06 2.89 1c4gA1 PHE 458 HD2 -0.05 -0.12 0.05 -0.04 7.28 7.11 1c4gA1 PHE 458 HE2 -0.04 0.03 0.00 -0.04 7.38 7.33 1c4gA1 PHE 458 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1c4gA1 SER 459 H 0.34 0.12 0.07 -0.55 8.46 8.44 1c4gA1 SER 459 HA 0.04 0.12 0.33 -0.75 4.49 4.23 1c4gA1 SER 459 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 1c4gA1 SER 459 HB3 0.04 0.11 -0.01 -0.04 3.93 4.03 1c4gA1 ALA 460 H -0.04 0.14 0.01 -0.55 8.40 7.96 1c4gA1 ALA 460 HA -0.03 0.25 1.04 -0.75 4.34 4.85 1c4gA1 ALA 460 HB3 -0.15 0.01 0.01 -0.04 1.41 1.25 1c4gA1 ASN 461 H -0.05 0.16 0.07 -0.55 8.53 8.16 1c4gA1 ASN 461 HA -0.04 0.02 0.34 -0.75 4.76 4.32 1c4gA1 ASN 461 HB2 -0.08 -0.06 -0.27 -0.04 2.88 2.43 1c4gA1 ASN 461 HB3 -0.07 -0.00 0.25 -0.04 2.79 2.93 1c4gA1 ASN 461 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.92 1c4gA1 ASN 461 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 1c4gA1 ASP 462 H -0.08 0.30 0.29 -0.55 8.40 8.37 1c4gA1 ASP 462 HA -0.07 0.07 0.36 -0.75 4.63 4.23 1c4gA1 ASP 462 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1c4gA1 ASP 462 HB3 -0.04 0.05 -0.31 -0.04 2.70 2.36 1c4gA1 LYS 463 H -0.11 0.08 0.08 -0.55 8.42 7.92 1c4gA1 LYS 463 HA -0.18 -0.06 0.41 -0.75 4.32 3.74 1c4gA1 LYS 463 HB2 -0.10 -0.05 -0.01 -0.04 1.87 1.66 1c4gA1 LYS 463 HB3 -0.21 0.15 0.06 -0.04 1.79 1.75 1c4gA1 LYS 463 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.30 1c4gA1 LYS 463 HG3 -0.72 0.14 -0.36 -0.04 1.46 0.48 1c4gA1 LYS 463 HD2 -0.17 -0.09 0.05 -0.04 1.69 1.44 1c4gA1 LYS 463 HD3 -0.08 -0.05 0.04 -0.04 1.68 1.55 1c4gA1 LYS 463 HE2 0.03 -0.06 0.02 -0.04 2.99 2.94 1c4gA1 LYS 463 HE3 -0.06 0.14 0.03 -0.04 2.99 3.07 1c4gA1 VAL 464 H -0.20 0.06 0.11 -0.55 8.24 7.66 1c4gA1 VAL 464 HA -0.19 0.02 0.20 -0.75 4.13 3.41 1c4gA1 VAL 464 HB -0.07 0.01 0.10 -0.04 2.12 2.12 1c4gA1 VAL 464 HG13 -0.08 -0.00 0.09 -0.04 0.97 0.94 1c4gA1 VAL 464 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.77 1c4gA1 TYR 465 H 0.00 0.13 0.12 -0.55 8.29 7.99 1c4gA1 TYR 465 HA -0.07 0.16 0.94 -0.75 4.56 4.84 1c4gA1 TYR 465 HB2 -0.18 -0.03 0.19 -0.04 3.06 3.00 1c4gA1 TYR 465 HB3 -0.69 -0.02 0.10 -0.04 2.98 2.34 1c4gA1 TYR 465 HD2 -0.04 -0.05 0.07 -0.04 7.15 7.09 1c4gA1 TYR 465 HE2 -0.02 -0.05 0.03 -0.04 6.85 6.77 1c4gA1 THR 466 H 0.04 0.15 -0.02 -0.55 8.28 7.90 1c4gA1 THR 466 HA -0.04 0.05 0.31 -0.75 4.39 3.96 1c4gA1 THR 466 HB 0.03 0.11 0.06 -0.04 4.32 4.48 1c4gA1 THR 466 HG23 0.00 0.00 0.02 -0.04 1.22 1.21 1c4gA1 VAL 467 H -0.01 0.07 0.21 -0.55 8.24 7.97 1c4gA1 VAL 467 HA 0.07 0.12 0.59 -0.75 4.13 4.14 1c4gA1 VAL 467 HB 0.01 0.03 0.10 -0.04 2.12 2.22 1c4gA1 VAL 467 HG13 0.05 0.04 0.11 -0.04 0.97 1.13 1c4gA1 VAL 467 HG23 -0.06 0.01 0.20 -0.04 0.95 1.06 1c4gA1 GLU 468 H 0.14 0.22 0.20 -0.55 8.60 8.61 1c4gA1 GLU 468 HA 0.07 0.09 0.26 -0.75 4.29 3.94 1c4gA1 GLU 468 HB2 0.14 -0.13 -0.25 -0.04 2.09 1.82 1c4gA1 GLU 468 HB3 0.10 0.04 -0.17 -0.04 1.99 1.92 1c4gA1 GLU 468 HG2 0.06 -0.03 0.07 -0.04 2.34 2.40 1c4gA1 GLU 468 HG3 0.07 0.11 0.18 -0.04 2.34 2.67 1c4gA1 LYS 469 H 0.13 0.01 -0.02 -0.55 8.42 7.99 1c4gA1 LYS 469 HA 0.05 0.30 0.97 -0.75 4.32 4.90 1c4gA1 LYS 469 HB2 0.06 0.00 -0.10 -0.04 1.87 1.80 1c4gA1 LYS 469 HB3 0.06 -0.10 0.06 -0.04 1.79 1.76 1c4gA1 LYS 469 HG2 0.05 0.08 -0.16 -0.04 1.46 1.39 1c4gA1 LYS 469 HG3 0.05 0.03 -0.06 -0.04 1.46 1.43 1c4gA1 LYS 469 HD2 0.05 -0.15 0.02 -0.04 1.69 1.57 1c4gA1 LYS 469 HD3 0.04 0.10 0.08 -0.04 1.68 1.86 1c4gA1 LYS 469 HE2 0.03 0.03 -0.01 -0.04 2.99 3.01 1c4gA1 LYS 469 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1c4gA1 ALA 470 H 0.05 0.12 0.03 -0.55 8.40 8.05 1c4gA1 ALA 470 HA 0.07 -0.22 0.54 -0.75 4.34 3.98 1c4gA1 ALA 470 HB3 0.05 0.10 0.18 -0.04 1.41 1.70 1c4gA1 ASP 471 H 0.07 0.33 0.17 -0.55 8.40 8.43 1c4gA1 ASP 471 HA 0.06 0.09 0.34 -0.75 4.63 4.36 1c4gA1 ASP 471 HB2 0.08 -0.14 0.25 -0.04 2.71 2.86 1c4gA1 ASP 471 HB3 0.06 0.18 0.17 -0.04 2.70 3.07 1c4gA1 ASN 472 H 0.10 0.28 0.20 -0.55 8.53 8.56 1c4gA1 ASN 472 HA 0.13 0.11 0.70 -0.75 4.76 4.94 1c4gA1 ASN 472 HB2 0.08 -0.04 -0.27 -0.04 2.88 2.60 1c4gA1 ASN 472 HB3 0.08 0.02 -0.09 -0.04 2.79 2.76 1c4gA1 ASN 472 HD21 0.05 0.02 -0.08 -0.04 7.03 6.99 1c4gA1 ASN 472 HD22 0.05 -0.02 -0.07 -0.04 7.74 7.66 1c4gA1 PHE 473 H 0.19 0.27 0.14 -0.55 8.34 8.39 1c4gA1 PHE 473 HA 0.06 0.21 1.08 -0.75 4.62 5.22 1c4gA1 PHE 473 HB2 0.06 0.02 -0.12 -0.04 3.15 3.07 1c4gA1 PHE 473 HB3 0.06 0.01 0.04 -0.04 3.06 3.12 1c4gA1 PHE 473 HD2 0.05 0.00 -0.08 -0.04 7.28 7.22 1c4gA1 PHE 473 HE2 0.07 -0.04 -0.10 -0.04 7.38 7.27 1c4gA1 PHE 473 HZ 0.16 0.01 -0.20 -0.04 7.32 7.25 1c4gA1 GLU 474 H -0.85 0.42 0.23 -0.55 8.60 7.86 1c4gA1 GLU 474 HA -0.40 0.05 0.55 -0.75 4.29 3.74 1c4gA1 GLU 474 HB2 -0.12 -0.03 -0.01 -0.04 2.09 1.89 1c4gA1 GLU 474 HB3 -0.11 0.06 -0.23 -0.04 1.99 1.67 1c4gA1 GLU 474 HG2 -0.13 -0.02 -0.05 -0.04 2.34 2.10 1c4gA1 GLU 474 HG3 -0.01 0.02 -0.29 -0.04 2.34 2.01 1c4gA1 TYR 475 H -0.23 0.04 0.15 -0.55 8.29 7.69 1c4gA1 TYR 475 HA -0.18 0.24 1.00 -0.75 4.56 4.86 1c4gA1 TYR 475 HB2 -0.14 0.02 -0.25 -0.04 3.06 2.65 1c4gA1 TYR 475 HB3 -0.19 -0.09 -0.01 -0.04 2.98 2.65 1c4gA1 TYR 475 HD2 -0.04 0.05 -0.10 -0.04 7.15 7.01 1c4gA1 TYR 475 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 1c4gA1 HIS 476 H -0.40 0.25 0.09 -0.55 8.41 7.81 1c4gA1 HIS 476 HA -0.28 0.44 1.04 -0.75 4.63 5.07 1c4gA1 HIS 476 HB2 -0.24 -0.01 0.12 -0.04 3.26 3.10 1c4gA1 HIS 476 HB3 -0.18 0.07 -0.01 -0.04 3.20 3.03 1c4gA1 HIS 476 HD2 -0.09 0.06 -0.05 -0.04 6.97 6.84 1c4gA1 HIS 476 HE1 -0.11 -0.03 -0.12 -0.04 7.75 7.45 1c4gA1 ASP 477 H -0.32 0.47 0.10 -0.55 8.40 8.10 1c4gA1 ASP 477 HA -0.30 0.14 0.52 -0.75 4.63 4.24 1c4gA1 ASP 477 HB2 -0.13 0.07 0.12 -0.04 2.71 2.73 1c4gA1 ASP 477 HB3 -0.08 -0.33 0.22 -0.04 2.70 2.47 1c4gA1 PRO 478 HA -0.05 0.13 0.28 -0.51 4.44 4.28 1c4gA1 PRO 478 HB2 -0.03 0.08 0.00 -0.04 2.28 2.28 1c4gA1 PRO 478 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1c4gA1 PRO 478 HG2 -0.12 0.05 0.03 -0.04 2.03 1.95 1c4gA1 PRO 478 HG3 -0.08 0.08 0.10 -0.04 2.03 2.09 1c4gA1 PRO 478 HD2 -0.02 0.00 0.15 -0.04 3.68 3.77 1c4gA1 PRO 478 HD3 -0.20 0.18 0.31 -0.04 3.65 3.90 1c4gA1 VAL 479 H -0.01 -0.11 -0.38 -0.55 8.24 7.19 1c4gA1 VAL 479 HA 0.00 0.30 0.77 -0.75 4.13 4.45 1c4gA1 VAL 479 HB 0.04 -0.15 0.02 -0.04 2.12 2.00 1c4gA1 VAL 479 HG13 0.03 0.03 -0.04 -0.04 0.97 0.94 1c4gA1 VAL 479 HG23 0.00 0.07 -0.18 -0.04 0.95 0.80 1c4gA1 ASP 480 H 0.02 -0.13 0.01 -0.55 8.40 7.76 1c4gA1 ASP 480 HA 0.02 0.34 0.99 -0.75 4.63 5.23 1c4gA1 ASP 480 HB2 0.05 0.04 0.06 -0.04 2.71 2.81 1c4gA1 ASP 480 HB3 0.05 0.06 -0.05 -0.04 2.70 2.72 1c4gA1 GLY 481 H -0.03 0.21 0.07 -0.55 8.43 8.14 1c4gA1 GLY 481 HA2 -0.04 0.11 0.24 -0.51 4.01 3.81 1c4gA1 GLY 481 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 1c4gA1 SER 482 H -0.07 -0.09 0.05 -0.55 8.46 7.80 1c4gA1 SER 482 HA -0.07 0.13 0.52 -0.75 4.49 4.32 1c4gA1 SER 482 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.98 1c4gA1 SER 482 HB3 -0.32 -0.11 0.09 -0.04 3.93 3.56 1c4gA1 VAL 483 H -0.13 0.13 0.24 -0.55 8.24 7.93 1c4gA1 VAL 483 HA -0.42 0.50 1.19 -0.75 4.13 4.64 1c4gA1 VAL 483 HB -0.38 -0.05 0.17 -0.04 2.12 1.83 1c4gA1 VAL 483 HG13 -0.37 0.03 -0.10 -0.04 0.97 0.49 1c4gA1 VAL 483 HG23 -0.10 -0.01 -0.00 -0.04 0.95 0.80 1c4gA1 SER 484 H -0.26 0.10 0.26 -0.55 8.46 8.00 1c4gA1 SER 484 HA -0.06 0.25 0.99 -0.75 4.49 4.93 1c4gA1 SER 484 HB2 -0.12 -0.30 0.21 -0.04 3.95 3.70 1c4gA1 SER 484 HB3 -0.04 -0.01 0.16 -0.04 3.93 4.00 1c4gA1 LYS 485 H 0.01 0.14 0.14 -0.55 8.42 8.15 1c4gA1 LYS 485 HA -0.01 0.25 1.15 -0.75 4.32 4.95 1c4gA1 LYS 485 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 1c4gA1 LYS 485 HB3 0.02 0.08 0.05 -0.04 1.79 1.90 1c4gA1 LYS 485 HG2 0.02 -0.17 -0.09 -0.04 1.46 1.19 1c4gA1 LYS 485 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1c4gA1 LYS 485 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.65 1c4gA1 LYS 485 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 1c4gA1 LYS 485 HE2 0.00 0.07 -0.14 -0.04 2.99 2.89 1c4gA1 LYS 485 HE3 -0.00 -0.03 -0.26 -0.04 2.99 2.66 1c4gA1 ASN 486 H 0.00 0.15 0.11 -0.55 8.53 8.25 1c4gA1 ASN 486 HA 0.03 0.12 0.37 -0.75 4.76 4.53 1c4gA1 ASN 486 HB2 0.04 0.06 -0.05 -0.04 2.88 2.89 1c4gA1 ASN 486 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 1c4gA1 ASN 486 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1c4gA1 ASN 486 HD22 0.03 0.06 0.01 -0.04 7.74 7.79 1c4gA1 GLN 487 H 0.06 0.04 0.03 -0.55 8.47 8.06 1c4gA1 GLN 487 HA 0.07 -0.00 0.47 -0.75 4.36 4.14 1c4gA1 GLN 487 HB2 0.10 0.21 -0.03 -0.04 2.15 2.38 1c4gA1 GLN 487 HB3 0.11 -0.04 0.04 -0.04 2.02 2.09 1c4gA1 GLN 487 HG2 0.08 -0.13 0.06 -0.04 2.40 2.36 1c4gA1 GLN 487 HG3 0.07 0.14 -0.02 -0.04 2.39 2.54 1c4gA1 GLN 487 HE21 0.04 0.00 0.00 -0.04 6.97 6.98 1c4gA1 GLN 487 HE22 0.05 0.12 -0.16 -0.04 7.69 7.66 1c4gA1 GLY 488 H 0.15 0.33 0.34 -0.55 8.43 8.71 1c4gA1 GLY 488 HA2 0.15 0.29 0.89 -0.51 4.01 4.82 1c4gA1 GLY 488 HA3 0.16 -0.10 0.21 -0.51 4.01 3.77 1c4gA1 LEU 489 H 0.18 0.41 0.27 -0.55 8.37 8.68 1c4gA1 LEU 489 HA 0.13 0.06 0.48 -0.75 4.35 4.26 1c4gA1 LEU 489 HB2 0.07 -0.09 0.18 -0.04 1.64 1.77 1c4gA1 LEU 489 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.72 1c4gA1 LEU 489 HG 0.02 0.05 0.09 -0.04 1.64 1.76 1c4gA1 LEU 489 HD13 -0.24 0.02 0.09 -0.04 0.93 0.77 1c4gA1 LEU 489 HD23 -0.05 0.00 -0.00 -0.04 0.89 0.80 1c4gA1 ARG 490 H 0.15 0.36 0.14 -0.55 8.46 8.56 1c4gA1 ARG 490 HA 0.25 0.25 0.50 -0.75 4.34 4.58 1c4gA1 ARG 490 HB2 0.06 -0.05 -0.16 -0.04 1.90 1.72 1c4gA1 ARG 490 HB3 0.10 0.12 -0.21 -0.04 1.80 1.77 1c4gA1 ARG 490 HG2 0.11 -0.06 -0.09 -0.04 1.67 1.59 1c4gA1 ARG 490 HG3 0.06 -0.00 -0.13 -0.04 1.67 1.56 1c4gA1 ARG 490 HD2 0.04 -0.01 -0.21 -0.04 3.22 3.00 1c4gA1 ARG 490 HD3 0.14 0.21 -0.30 -0.04 3.22 3.23 1c4gA1 LEU 491 H 0.32 0.14 0.17 -0.55 8.37 8.45 1c4gA1 LEU 491 HA 0.13 0.04 0.55 -0.75 4.35 4.31 1c4gA1 LEU 491 HB2 0.37 -0.04 0.21 -0.04 1.64 2.15 1c4gA1 LEU 491 HB3 0.19 -0.02 0.25 -0.04 1.64 2.02 1c4gA1 LEU 491 HG 0.15 0.12 0.03 -0.04 1.64 1.90 1c4gA1 LEU 491 HD13 0.07 -0.00 0.03 -0.04 0.93 0.98 1c4gA1 LEU 491 HD23 0.18 -0.01 0.01 -0.04 0.89 1.04 1c4gA1 ILE 492 H 0.08 0.03 0.25 -0.55 8.25 8.07 1c4gA1 ILE 492 HA -0.10 0.57 1.09 -0.75 4.18 4.99 1c4gA1 ILE 492 HB 0.02 -0.07 -0.09 -0.04 1.89 1.71 1c4gA1 ILE 492 HG12 0.01 -0.00 -0.27 -0.04 1.49 1.18 1c4gA1 ILE 492 HG13 0.05 0.06 0.06 -0.04 1.21 1.33 1c4gA1 ILE 492 HG23 -0.09 -0.01 0.03 -0.04 0.93 0.81 1c4gA1 ILE 492 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 1c4gA1 PHE 493 H -0.26 0.07 0.19 -0.55 8.34 7.79 1c4gA1 PHE 493 HA 0.06 -0.17 0.49 -0.75 4.62 4.24 1c4gA1 PHE 493 HB2 0.09 0.10 0.30 -0.04 3.15 3.60 1c4gA1 PHE 493 HB3 0.08 0.16 0.09 -0.04 3.06 3.35 1c4gA1 PHE 493 HD2 0.09 -0.01 -0.23 -0.04 7.28 7.08 1c4gA1 PHE 493 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1c4gA1 PHE 493 HZ -0.25 -0.01 -0.03 -0.04 7.32 7.00 1c4gA1 ALA 494 H 0.34 0.35 -0.08 -0.55 8.40 8.47 1c4gA1 ALA 494 HA 0.16 0.03 0.13 -0.75 4.34 3.91 1c4gA1 ALA 494 HB3 0.18 0.01 -0.05 -0.04 1.41 1.52 1c4gA1 ASP 495 H 0.39 -0.00 -0.11 -0.55 8.40 8.14 1c4gA1 ASP 495 HA 0.21 0.13 0.51 -0.75 4.63 4.72 1c4gA1 ASP 495 HB2 0.30 0.10 0.03 -0.04 2.71 3.10 1c4gA1 ASP 495 HB3 0.17 -0.01 0.08 -0.04 2.70 2.90 1c4gA1 GLY 496 H -0.03 -0.07 -0.13 -0.55 8.43 7.66 1c4gA1 GLY 496 HA2 -0.10 0.04 0.39 -0.51 4.01 3.82 1c4gA1 GLY 496 HA3 -0.04 0.17 0.48 -0.51 4.01 4.12 1c4gA1 SER 497 H -0.51 0.11 0.21 -0.55 8.46 7.73 1c4gA1 SER 497 HA -0.18 0.14 0.56 -0.75 4.49 4.26 1c4gA1 SER 497 HB2 -0.80 0.01 0.09 -0.04 3.95 3.21 1c4gA1 SER 497 HB3 -0.23 0.06 0.30 -0.04 3.93 4.02 1c4gA1 ARG 498 H -0.09 0.43 0.34 -0.55 8.46 8.58 1c4gA1 ARG 498 HA -0.05 0.26 0.67 -0.75 4.34 4.46 1c4gA1 ARG 498 HB2 0.00 -0.09 -0.24 -0.04 1.90 1.53 1c4gA1 ARG 498 HB3 -0.06 0.06 -0.60 -0.04 1.80 1.16 1c4gA1 ARG 498 HG2 -0.03 -0.08 -0.12 -0.04 1.67 1.40 1c4gA1 ARG 498 HG3 -0.01 0.03 -0.28 -0.04 1.67 1.37 1c4gA1 ARG 498 HD2 -0.03 0.06 -0.22 -0.04 3.22 2.98 1c4gA1 ARG 498 HD3 -0.06 -0.08 -0.34 -0.04 3.22 2.69 1c4gA1 ILE 499 H -0.03 0.13 0.17 -0.55 8.25 7.97 1c4gA1 ILE 499 HA -0.21 0.21 0.94 -0.75 4.18 4.37 1c4gA1 ILE 499 HB -0.84 -0.06 0.20 -0.04 1.89 1.15 1c4gA1 ILE 499 HG12 -0.21 0.05 -0.03 -0.04 1.49 1.26 1c4gA1 ILE 499 HG13 -0.15 -0.04 -0.27 -0.04 1.21 0.71 1c4gA1 ILE 499 HG23 -0.61 0.00 -0.12 -0.04 0.93 0.16 1c4gA1 ILE 499 HD13 0.03 0.02 0.09 -0.04 0.88 0.98 1c4gA1 ILE 500 H -0.07 0.64 0.20 -0.55 8.25 8.47 1c4gA1 ILE 500 HA 0.12 0.57 0.76 -0.75 4.18 4.87 1c4gA1 ILE 500 HB 0.21 -0.12 0.28 -0.04 1.89 2.21 1c4gA1 ILE 500 HG12 0.05 0.06 -0.15 -0.04 1.49 1.41 1c4gA1 ILE 500 HG13 0.03 0.01 -0.10 -0.04 1.21 1.11 1c4gA1 ILE 500 HG23 0.17 -0.01 -0.08 -0.04 0.93 0.97 1c4gA1 ILE 500 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 1c4gA1 PHE 501 H 0.39 0.46 0.09 -0.55 8.34 8.73 1c4gA1 PHE 501 HA -0.00 -0.03 0.28 -0.75 4.62 4.11 1c4gA1 PHE 501 HB2 0.02 -0.09 0.29 -0.04 3.15 3.32 1c4gA1 PHE 501 HB3 -0.00 -0.00 0.06 -0.04 3.06 3.07 1c4gA1 PHE 501 HD2 -0.01 0.07 -0.03 -0.04 7.28 7.27 1c4gA1 PHE 501 HE2 -0.00 -0.10 0.06 -0.04 7.38 7.30 1c4gA1 PHE 501 HZ 0.00 -0.01 0.04 -0.04 7.32 7.32 1c4gA1 ARG 502 H 0.06 0.16 0.19 -0.55 8.46 8.32 1c4gA1 ARG 502 HA 0.13 0.18 0.85 -0.75 4.34 4.75 1c4gA1 ARG 502 HB2 0.06 0.33 0.20 -0.04 1.90 2.46 1c4gA1 ARG 502 HB3 0.08 -0.14 0.07 -0.04 1.80 1.78 1c4gA1 ARG 502 HG2 0.15 0.06 -0.07 -0.04 1.67 1.77 1c4gA1 ARG 502 HG3 0.21 0.02 -0.06 -0.04 1.67 1.79 1c4gA1 ARG 502 HD2 0.45 0.00 0.02 -0.04 3.22 3.65 1c4gA1 ARG 502 HD3 0.18 -0.07 -0.01 -0.04 3.22 3.27 1c4gA1 LEU 503 H 0.09 0.56 0.34 -0.55 8.37 8.82 1c4gA1 LEU 503 HA 0.06 0.03 0.83 -0.75 4.35 4.51 1c4gA1 LEU 503 HB2 0.06 0.04 0.22 -0.04 1.64 1.92 1c4gA1 LEU 503 HB3 0.06 0.00 0.20 -0.04 1.64 1.86 1c4gA1 LEU 503 HG 0.04 -0.04 0.11 -0.04 1.64 1.71 1c4gA1 LEU 503 HD13 0.03 -0.02 0.09 -0.04 0.93 0.99 1c4gA1 LEU 503 HD23 0.03 0.00 0.03 -0.04 0.89 0.92 1c4gA1 SER 504 H 0.05 0.06 0.14 -0.55 8.46 8.16 1c4gA1 SER 504 HA 0.06 0.08 0.66 -0.75 4.49 4.54 1c4gA1 SER 504 HB2 0.05 0.11 0.18 -0.04 3.95 4.24 1c4gA1 SER 504 HB3 0.05 -0.18 0.14 -0.04 3.93 3.90 1c4gA1 GLY 505 H 0.06 0.01 0.22 -0.55 8.43 8.17 1c4gA1 GLY 505 HA2 0.05 0.29 0.90 -0.51 4.01 4.74 1c4gA1 GLY 505 HA3 0.05 0.04 0.36 -0.51 4.01 3.95 1c4gA1 THR 506 H 0.05 -0.02 0.15 -0.55 8.28 7.90 1c4gA1 THR 506 HA 0.04 0.27 0.64 -0.75 4.39 4.59 1c4gA1 THR 506 HB 0.03 0.02 0.16 -0.04 4.32 4.49 1c4gA1 THR 506 HG23 0.03 0.02 -0.01 -0.04 1.22 1.23 1c4gA1 GLY 507 H 0.04 0.01 -0.55 -0.55 8.43 7.39 1c4gA1 GLY 507 HA2 0.04 0.02 0.58 -0.51 4.01 4.14 1c4gA1 GLY 507 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1c4gA1 SER 508 H 0.03 0.23 0.18 -0.55 8.46 8.35 1c4gA1 SER 508 HA 0.03 0.20 0.63 -0.75 4.49 4.60 1c4gA1 SER 508 HB2 0.03 -0.10 0.17 -0.04 3.95 4.01 1c4gA1 SER 508 HB3 0.03 0.03 0.00 -0.04 3.93 3.95 1c4gA1 ALA 509 H 0.03 0.04 0.10 -0.55 8.40 8.02 1c4gA1 ALA 509 HA 0.02 0.12 0.34 -0.75 4.34 4.08 1c4gA1 ALA 509 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1c4gA1 GLY 510 H 0.03 0.08 -0.35 -0.55 8.43 7.64 1c4gA1 GLY 510 HA2 0.03 0.17 0.21 -0.51 4.01 3.90 1c4gA1 GLY 510 HA3 0.03 0.04 0.22 -0.51 4.01 3.78 1c4gA1 ALA 511 H 0.03 0.19 0.00 -0.55 8.40 8.07 1c4gA1 ALA 511 HA 0.04 0.15 0.87 -0.75 4.34 4.64 1c4gA1 ALA 511 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1c4gA1 THR 512 H 0.05 0.17 0.20 -0.55 8.28 8.14 1c4gA1 THR 512 HA 0.06 0.18 1.16 -0.75 4.39 5.03 1c4gA1 THR 512 HB 0.05 -0.01 0.12 -0.04 4.32 4.44 1c4gA1 THR 512 HG23 0.05 0.01 0.09 -0.04 1.22 1.33 1c4gA1 ILE 513 H 0.09 0.47 -0.02 -0.55 8.25 8.24 1c4gA1 ILE 513 HA 0.05 0.53 0.82 -0.75 4.18 4.82 1c4gA1 ILE 513 HB 0.14 -0.05 0.18 -0.04 1.89 2.12 1c4gA1 ILE 513 HG12 0.02 0.10 -0.06 -0.04 1.49 1.50 1c4gA1 ILE 513 HG13 0.05 -0.05 -0.20 -0.04 1.21 0.96 1c4gA1 ILE 513 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.84 1c4gA1 ILE 513 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.84 1c4gA1 ARG 514 H 0.01 0.40 -0.45 -0.55 8.46 7.87 1c4gA1 ARG 514 HA -0.10 -0.12 0.39 -0.75 4.34 3.76 1c4gA1 ARG 514 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 1c4gA1 ARG 514 HB3 -0.06 0.06 0.11 -0.04 1.80 1.86 1c4gA1 ARG 514 HG2 -0.43 0.01 -0.13 -0.04 1.67 1.07 1c4gA1 ARG 514 HG3 -0.29 0.01 -0.09 -0.04 1.67 1.26 1c4gA1 ARG 514 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1c4gA1 ARG 514 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1c4gA1 LEU 515 H -0.14 0.05 0.06 -0.55 8.37 7.80 1c4gA1 LEU 515 HA -0.22 0.22 0.87 -0.75 4.35 4.47 1c4gA1 LEU 515 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 1c4gA1 LEU 515 HB3 -0.10 -0.07 -0.08 -0.04 1.64 1.35 1c4gA1 LEU 515 HG -0.16 -0.05 -0.16 -0.04 1.64 1.23 1c4gA1 LEU 515 HD13 -0.07 0.05 -0.18 -0.04 0.93 0.69 1c4gA1 LEU 515 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.91 1c4gA1 TYR 516 H -0.12 0.32 0.16 -0.55 8.29 8.10 1c4gA1 TYR 516 HA -0.34 0.19 1.00 -0.75 4.56 4.65 1c4gA1 TYR 516 HB2 -0.07 -0.01 0.24 -0.04 3.06 3.18 1c4gA1 TYR 516 HB3 -0.12 0.14 0.10 -0.04 2.98 3.06 1c4gA1 TYR 516 HD2 0.03 0.06 -0.01 -0.04 7.15 7.20 1c4gA1 TYR 516 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.79 1c4gA1 ILE 517 H -0.40 0.38 0.28 -0.55 8.25 7.95 1c4gA1 ILE 517 HA -0.17 0.32 1.15 -0.75 4.18 4.73 1c4gA1 ILE 517 HB -0.14 -0.07 -0.07 -0.04 1.89 1.56 1c4gA1 ILE 517 HG12 -0.19 0.06 0.03 -0.04 1.49 1.34 1c4gA1 ILE 517 HG13 -0.14 -0.02 -0.05 -0.04 1.21 0.97 1c4gA1 ILE 517 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1c4gA1 ILE 517 HD13 -0.18 0.01 -0.21 -0.04 0.88 0.47 1c4gA1 ASP 518 H -0.08 0.45 0.30 -0.55 8.40 8.52 1c4gA1 ASP 518 HA 0.08 0.46 1.02 -0.75 4.63 5.43 1c4gA1 ASP 518 HB2 0.07 0.05 -0.20 -0.04 2.71 2.60 1c4gA1 ASP 518 HB3 -0.01 -0.15 0.12 -0.04 2.70 2.62 1c4gA1 SER 519 H 0.15 0.37 0.20 -0.55 8.46 8.62 1c4gA1 SER 519 HA -0.02 0.15 1.08 -0.75 4.49 4.95 1c4gA1 SER 519 HB2 -0.07 -0.03 -0.09 -0.04 3.95 3.73 1c4gA1 SER 519 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1c4gA1 TYR 520 H 0.11 0.21 0.19 -0.55 8.29 8.25 1c4gA1 TYR 520 HA 0.07 0.34 0.71 -0.75 4.56 4.93 1c4gA1 TYR 520 HB2 -0.02 0.05 0.09 -0.04 3.06 3.13 1c4gA1 TYR 520 HB3 -0.02 -0.08 0.19 -0.04 2.98 3.02 1c4gA1 TYR 520 HD2 0.03 0.03 -0.30 -0.04 7.15 6.87 1c4gA1 TYR 520 HE2 0.06 0.05 -0.22 -0.04 6.85 6.70 1c4gA1 GLU 521 H 0.25 0.54 0.41 -0.55 8.60 9.25 1c4gA1 GLU 521 HA 0.01 0.09 0.69 -0.75 4.29 4.32 1c4gA1 GLU 521 HB2 0.29 0.05 0.03 -0.04 2.09 2.41 1c4gA1 GLU 521 HB3 0.19 -0.03 0.09 -0.04 1.99 2.20 1c4gA1 GLU 521 HG2 0.13 0.03 -0.28 -0.04 2.34 2.18 1c4gA1 GLU 521 HG3 0.08 -0.17 -0.06 -0.04 2.34 2.14 1c4gA1 LYS 522 H -0.03 0.05 0.19 -0.55 8.42 8.08 1c4gA1 LYS 522 HA -0.10 0.27 0.73 -0.75 4.32 4.47 1c4gA1 LYS 522 HB2 -0.02 -0.10 0.15 -0.04 1.87 1.86 1c4gA1 LYS 522 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.74 1c4gA1 LYS 522 HG2 -0.15 0.12 -0.00 -0.04 1.46 1.38 1c4gA1 LYS 522 HG3 -0.29 0.00 -0.05 -0.04 1.46 1.08 1c4gA1 LYS 522 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 1c4gA1 LYS 522 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1c4gA1 LYS 522 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 1c4gA1 LYS 522 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 1c4gA1 ASP 523 H 0.04 -0.01 0.07 -0.55 8.40 7.95 1c4gA1 ASP 523 HA 0.04 0.24 0.58 -0.75 4.63 4.73 1c4gA1 ASP 523 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 1c4gA1 ASP 523 HB3 0.05 -0.16 -0.06 -0.04 2.70 2.49 1c4gA1 ASN 524 H 0.03 0.18 0.17 -0.55 8.53 8.37 1c4gA1 ASN 524 HA 0.13 0.14 0.27 -0.75 4.76 4.54 1c4gA1 ASN 524 HB2 -0.03 0.03 0.20 -0.04 2.88 3.04 1c4gA1 ASN 524 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.80 1c4gA1 ASN 524 HD21 -0.21 0.03 0.02 -0.04 7.03 6.82 1c4gA1 ASN 524 HD22 -0.10 -0.01 0.05 -0.04 7.74 7.63 1c4gA1 ALA 525 H 0.05 0.04 -0.13 -0.55 8.40 7.82 1c4gA1 ALA 525 HA 0.10 0.12 0.39 -0.75 4.34 4.19 1c4gA1 ALA 525 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 1c4gA1 LYS 526 H 0.08 0.11 -0.10 -0.55 8.42 7.95 1c4gA1 LYS 526 HA 0.07 0.11 0.37 -0.75 4.32 4.12 1c4gA1 LYS 526 HB2 0.08 -0.02 0.06 -0.04 1.87 1.95 1c4gA1 LYS 526 HB3 0.06 0.04 0.14 -0.04 1.79 1.99 1c4gA1 LYS 526 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 1c4gA1 LYS 526 HG3 0.04 -0.11 -0.02 -0.04 1.46 1.33 1c4gA1 LYS 526 HD2 0.04 -0.06 0.01 -0.04 1.69 1.65 1c4gA1 LYS 526 HD3 0.06 0.03 0.01 -0.04 1.68 1.75 1c4gA1 LYS 526 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1c4gA1 LYS 526 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1c4gA1 ILE 527 H 0.13 0.20 -0.60 -0.55 8.25 7.43 1c4gA1 ILE 527 HA 0.06 0.12 0.63 -0.75 4.18 4.23 1c4gA1 ILE 527 HB 0.18 0.16 -0.05 -0.04 1.89 2.14 1c4gA1 ILE 527 HG12 -0.02 -0.09 -0.06 -0.04 1.49 1.27 1c4gA1 ILE 527 HG13 0.10 -0.13 -0.31 -0.04 1.21 0.83 1c4gA1 ILE 527 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.60 1c4gA1 ILE 527 HD13 0.13 0.07 -0.44 -0.04 0.88 0.61 1c4gA1 ASN 528 H 0.17 0.21 0.03 -0.55 8.53 8.40 1c4gA1 ASN 528 HA 0.27 0.05 0.27 -0.75 4.76 4.60 1c4gA1 ASN 528 HB2 0.21 0.05 0.11 -0.04 2.88 3.20 1c4gA1 ASN 528 HB3 0.24 -0.04 0.05 -0.04 2.79 3.00 1c4gA1 ASN 528 HD21 0.34 0.00 0.01 -0.04 7.03 7.34 1c4gA1 ASN 528 HD22 0.24 -0.02 0.01 -0.04 7.74 7.93 1c4gA1 GLN 529 H 0.10 0.17 -0.31 -0.55 8.47 7.89 1c4gA1 GLN 529 HA 0.12 0.20 1.09 -0.75 4.36 5.02 1c4gA1 GLN 529 HB2 0.07 -0.05 -0.06 -0.04 2.15 2.07 1c4gA1 GLN 529 HB3 0.10 0.01 -0.02 -0.04 2.02 2.06 1c4gA1 GLN 529 HG2 0.07 -0.02 -0.04 -0.04 2.40 2.37 1c4gA1 GLN 529 HG3 0.10 -0.04 -0.05 -0.04 2.39 2.36 1c4gA1 GLN 529 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 1c4gA1 GLN 529 HE22 0.04 -0.03 -0.08 -0.04 7.69 7.57 1c4gA1 ASP 530 H 0.09 0.08 0.09 -0.55 8.40 8.11 1c4gA1 ASP 530 HA 0.06 0.01 0.41 -0.75 4.63 4.35 1c4gA1 ASP 530 HB2 0.03 0.30 0.13 -0.04 2.71 3.13 1c4gA1 ASP 530 HB3 0.01 -0.21 0.08 -0.04 2.70 2.54 1c4gA1 PRO 531 HA 0.20 0.26 0.72 -0.51 4.44 5.10 1c4gA1 PRO 531 HB2 0.08 -0.08 0.25 -0.04 2.28 2.48 1c4gA1 PRO 531 HB3 0.09 0.12 0.10 -0.04 2.02 2.28 1c4gA1 PRO 531 HG2 0.03 0.02 0.12 -0.04 2.03 2.17 1c4gA1 PRO 531 HG3 0.05 0.13 0.07 -0.04 2.03 2.23 1c4gA1 PRO 531 HD2 0.03 0.02 0.11 -0.04 3.68 3.81 1c4gA1 PRO 531 HD3 0.05 0.13 0.21 -0.04 3.65 4.00 1c4gA1 GLN 532 H 0.06 0.18 0.12 -0.55 8.47 8.28 1c4gA1 GLN 532 HA 0.03 0.08 0.30 -0.75 4.36 4.01 1c4gA1 GLN 532 HB2 0.09 0.06 0.12 -0.04 2.15 2.37 1c4gA1 GLN 532 HB3 0.12 -0.00 0.09 -0.04 2.02 2.19 1c4gA1 GLN 532 HG2 0.05 -0.01 0.08 -0.04 2.40 2.48 1c4gA1 GLN 532 HG3 0.04 -0.04 0.07 -0.04 2.39 2.42 1c4gA1 GLN 532 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 1c4gA1 GLN 532 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 1c4gA1 VAL 533 H -0.01 0.02 -0.79 -0.55 8.24 6.90 1c4gA1 VAL 533 HA -0.04 0.25 0.92 -0.75 4.13 4.50 1c4gA1 VAL 533 HB -0.02 0.01 0.02 -0.04 2.12 2.09 1c4gA1 VAL 533 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1c4gA1 VAL 533 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.83 1c4gA1 MET 534 H -0.12 0.17 -0.06 -0.55 8.47 7.91 1c4gA1 MET 534 HA -0.19 0.05 0.39 -0.75 4.52 4.02 1c4gA1 MET 534 HB2 -0.48 0.12 0.09 -0.04 2.15 1.83 1c4gA1 MET 534 HB3 -0.78 -0.01 0.09 -0.04 2.03 1.28 1c4gA1 MET 534 HG2 -0.05 -0.10 0.10 -0.04 2.63 2.54 1c4gA1 MET 534 HG3 -0.00 0.33 0.17 -0.04 2.56 3.01 1c4gA1 MET 534 HE3 -0.03 -0.03 -0.09 -0.04 2.10 1.91 1c4gA1 LEU 535 H -0.23 0.10 -0.73 -0.55 8.37 6.96 1c4gA1 LEU 535 HA -0.28 0.05 0.34 -0.75 4.35 3.70 1c4gA1 LEU 535 HB2 -0.10 0.00 -0.13 -0.04 1.64 1.37 1c4gA1 LEU 535 HB3 -0.10 0.02 -0.20 -0.04 1.64 1.32 1c4gA1 LEU 535 HG -0.05 -0.00 -0.16 -0.04 1.64 1.39 1c4gA1 LEU 535 HD13 0.03 -0.00 -0.24 -0.04 0.93 0.68 1c4gA1 LEU 535 HD23 -0.08 -0.01 -0.21 -0.04 0.89 0.56 1c4gA1 ALA 536 H -0.14 0.58 -0.46 -0.55 8.40 7.84 1c4gA1 ALA 536 HA -0.09 -0.01 0.05 -0.75 4.34 3.54 1c4gA1 ALA 536 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 1c4gA1 PRO 537 HA -0.08 0.01 0.39 -0.51 4.44 4.26 1c4gA1 PRO 537 HB2 -0.09 0.01 0.04 -0.04 2.28 2.20 1c4gA1 PRO 537 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1c4gA1 PRO 537 HG2 -0.02 0.10 0.03 -0.04 2.03 2.11 1c4gA1 PRO 537 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1c4gA1 PRO 537 HD2 -0.13 0.26 -0.37 -0.04 3.68 3.40 1c4gA1 PRO 537 HD3 -0.08 0.08 0.00 -0.04 3.65 3.62 1c4gA1 LEU 538 H -0.09 0.36 -0.19 -0.55 8.37 7.91 1c4gA1 LEU 538 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1c4gA1 LEU 538 HB2 -0.09 0.17 0.07 -0.04 1.64 1.75 1c4gA1 LEU 538 HB3 -0.07 -0.06 -0.06 -0.04 1.64 1.40 1c4gA1 LEU 538 HG -0.07 0.11 -0.11 -0.04 1.64 1.52 1c4gA1 LEU 538 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1c4gA1 LEU 538 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1c4gA1 ILE 539 H -0.08 0.44 -0.34 -0.55 8.25 7.71 1c4gA1 ILE 539 HA -0.08 0.04 0.65 -0.75 4.18 4.05 1c4gA1 ILE 539 HB -0.11 0.01 0.10 -0.04 1.89 1.85 1c4gA1 ILE 539 HG12 -0.11 -0.06 -0.22 -0.04 1.49 1.06 1c4gA1 ILE 539 HG13 -0.10 0.12 -0.39 -0.04 1.21 0.80 1c4gA1 ILE 539 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1c4gA1 ILE 539 HD13 -0.12 -0.02 -0.15 -0.04 0.88 0.55 1c4gA1 SER 540 H -0.04 0.22 -0.69 -0.55 8.46 7.41 1c4gA1 SER 540 HA -0.04 0.15 0.78 -0.75 4.49 4.62 1c4gA1 SER 540 HB2 -0.06 0.05 -0.12 -0.04 3.95 3.78 1c4gA1 SER 540 HB3 -0.07 0.11 0.22 -0.04 3.93 4.15 1c4gA1 ILE 541 H -0.01 0.60 0.19 -0.55 8.25 8.49 1c4gA1 ILE 541 HA 0.06 0.06 0.45 -0.75 4.18 4.00 1c4gA1 ILE 541 HB 0.07 0.06 0.19 -0.04 1.89 2.16 1c4gA1 ILE 541 HG12 0.15 -0.01 0.03 -0.04 1.49 1.62 1c4gA1 ILE 541 HG13 0.16 -0.03 0.11 -0.04 1.21 1.40 1c4gA1 ILE 541 HG23 0.10 0.05 0.18 -0.04 0.93 1.21 1c4gA1 ILE 541 HD13 0.35 0.01 0.03 -0.04 0.88 1.22 1c4gA1 ALA 542 H 0.01 0.42 0.00 -0.55 8.40 8.29 1c4gA1 ALA 542 HA 0.10 0.02 0.14 -0.75 4.34 3.85 1c4gA1 ALA 542 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.36 1c4gA1 LEU 543 H -0.01 0.12 -0.80 -0.55 8.37 7.13 1c4gA1 LEU 543 HA -0.01 0.13 0.86 -0.75 4.35 4.58 1c4gA1 LEU 543 HB2 -0.03 0.14 -0.07 -0.04 1.64 1.64 1c4gA1 LEU 543 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.52 1c4gA1 LEU 543 HG -0.06 0.00 -0.12 -0.04 1.64 1.42 1c4gA1 LEU 543 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1c4gA1 LEU 543 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1c4gA1 LYS 544 H 0.01 0.46 -0.12 -0.55 8.42 8.22 1c4gA1 LYS 544 HA 0.00 0.01 0.36 -0.75 4.32 3.94 1c4gA1 LYS 544 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1c4gA1 LYS 544 HB3 0.02 0.19 0.21 -0.04 1.79 2.17 1c4gA1 LYS 544 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 1c4gA1 LYS 544 HG3 0.02 0.06 -0.41 -0.04 1.46 1.09 1c4gA1 LYS 544 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 1c4gA1 LYS 544 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1c4gA1 LYS 544 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1c4gA1 LYS 544 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1c4gA1 VAL 545 H 0.04 0.43 -0.07 -0.55 8.24 8.10 1c4gA1 VAL 545 HA 0.01 0.05 0.27 -0.75 4.13 3.71 1c4gA1 VAL 545 HB 0.07 -0.01 0.06 -0.04 2.12 2.20 1c4gA1 VAL 545 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1c4gA1 VAL 545 HG23 0.07 0.06 0.02 -0.04 0.95 1.06 1c4gA1 SER 546 H 0.01 0.10 -0.05 -0.55 8.46 7.97 1c4gA1 SER 546 HA -0.01 0.23 0.30 -0.75 4.49 4.24 1c4gA1 SER 546 HB2 -0.01 -0.08 0.02 -0.04 3.95 3.84 1c4gA1 SER 546 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 1c4gA1 GLN 547 H -0.00 0.53 -0.45 -0.55 8.47 8.01 1c4gA1 GLN 547 HA -0.01 0.07 0.27 -0.75 4.36 3.94 1c4gA1 GLN 547 HB2 -0.01 0.28 0.09 -0.04 2.15 2.47 1c4gA1 GLN 547 HB3 -0.01 -0.13 0.19 -0.04 2.02 2.03 1c4gA1 GLN 547 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 1c4gA1 GLN 547 HG3 -0.01 0.13 0.02 -0.04 2.39 2.50 1c4gA1 GLN 547 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.88 1c4gA1 GLN 547 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1c4gA1 LEU 548 H -0.01 0.09 -0.47 -0.55 8.37 7.44 1c4gA1 LEU 548 HA -0.02 0.04 0.11 -0.75 4.35 3.73 1c4gA1 LEU 548 HB2 -0.02 0.08 0.04 -0.04 1.64 1.69 1c4gA1 LEU 548 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 1c4gA1 LEU 548 HG -0.02 -0.04 -0.01 -0.04 1.64 1.53 1c4gA1 LEU 548 HD13 0.01 0.07 -0.10 -0.04 0.93 0.87 1c4gA1 LEU 548 HD23 -0.04 0.03 0.02 -0.04 0.89 0.85 1c4gA1 GLN 549 H -0.01 0.18 -0.15 -0.55 8.47 7.94 1c4gA1 GLN 549 HA -0.01 -0.14 0.47 -0.75 4.36 3.94 1c4gA1 GLN 549 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 1c4gA1 GLN 549 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 1c4gA1 GLN 549 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1c4gA1 GLN 549 HG3 0.01 -0.09 -0.03 -0.04 2.39 2.24 1c4gA1 GLN 549 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1c4gA1 GLN 549 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 1c4gA1 GLU 550 H -0.01 0.43 0.05 -0.55 8.60 8.53 1c4gA1 GLU 550 HA -0.00 0.16 0.72 -0.75 4.29 4.41 1c4gA1 GLU 550 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 1c4gA1 GLU 550 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.94 1c4gA1 GLU 550 HG2 -0.01 0.15 -0.08 -0.04 2.34 2.36 1c4gA1 GLU 550 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.22 1c4gA1 ARG 551 H -0.01 0.11 -0.46 -0.55 8.46 7.55 1c4gA1 ARG 551 HA -0.01 0.21 0.86 -0.75 4.34 4.65 1c4gA1 ARG 551 HB2 -0.01 0.02 -0.28 -0.04 1.90 1.58 1c4gA1 ARG 551 HB3 -0.01 -0.09 -0.06 -0.04 1.80 1.60 1c4gA1 ARG 551 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.61 1c4gA1 ARG 551 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 1c4gA1 ARG 551 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.14 1c4gA1 ARG 551 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1c4gA1 THR 552 H -0.01 0.52 -0.04 -0.55 8.28 8.19 1c4gA1 THR 552 HA -0.01 0.13 0.81 -0.75 4.39 4.56 1c4gA1 THR 552 HB -0.04 0.02 0.10 -0.04 4.32 4.36 1c4gA1 THR 552 HG23 -0.03 -0.06 -0.07 -0.04 1.22 1.01 1c4gA1 GLY 553 H -0.02 0.16 0.14 -0.55 8.43 8.17 1c4gA1 GLY 553 HA2 0.00 0.15 0.35 -0.51 4.01 4.01 1c4gA1 GLY 553 HA3 0.00 0.22 0.99 -0.51 4.01 4.72 1c4gA1 ARG 554 H 0.01 0.12 0.04 -0.55 8.46 8.08 1c4gA1 ARG 554 HA 0.07 0.04 0.47 -0.75 4.34 4.16 1c4gA1 ARG 554 HB2 0.01 -0.10 -0.24 -0.04 1.90 1.53 1c4gA1 ARG 554 HB3 0.24 0.01 -0.01 -0.04 1.80 2.00 1c4gA1 ARG 554 HG2 0.07 0.39 0.30 -0.04 1.67 2.39 1c4gA1 ARG 554 HG3 0.14 -0.09 0.00 -0.04 1.67 1.68 1c4gA1 ARG 554 HD2 0.18 0.04 0.01 -0.04 3.22 3.40 1c4gA1 ARG 554 HD3 0.09 -0.12 0.14 -0.04 3.22 3.28 1c4gA1 THR 555 H 0.06 0.15 0.11 -0.55 8.28 8.05 1c4gA1 THR 555 HA 0.09 0.21 0.78 -0.75 4.39 4.71 1c4gA1 THR 555 HB 0.02 0.03 0.11 -0.04 4.32 4.45 1c4gA1 THR 555 HG23 0.02 0.01 0.04 -0.04 1.22 1.24 1c4gA1 ALA 556 H 0.07 0.04 0.05 -0.55 8.40 8.01 1c4gA1 ALA 556 HA 0.02 0.24 1.02 -0.75 4.34 4.86 1c4gA1 ALA 556 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1c4gA1 PRO 557 HA 0.02 0.01 0.28 -0.51 4.44 4.25 1c4gA1 PRO 557 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.15 1c4gA1 PRO 557 HB3 0.11 -0.03 0.07 -0.04 2.02 2.13 1c4gA1 PRO 557 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1c4gA1 PRO 557 HG3 0.05 0.04 0.06 -0.04 2.03 2.13 1c4gA1 PRO 557 HD2 0.01 0.11 0.30 -0.04 3.68 4.06 1c4gA1 PRO 557 HD3 0.04 0.20 0.05 -0.04 3.65 3.89 1c4gA1 THR 558 H -0.15 -0.01 0.06 -0.55 8.28 7.64 1c4gA1 THR 558 HA -0.10 0.30 0.96 -0.75 4.39 4.80 1c4gA1 THR 558 HB -0.09 -0.03 -0.01 -0.04 4.32 4.15 1c4gA1 THR 558 HG23 -0.09 0.03 -0.16 -0.04 1.22 0.95 1c4gA1 VAL 559 H -0.19 0.11 0.07 -0.55 8.24 7.67 1c4gA1 VAL 559 HA -0.25 0.14 0.67 -0.75 4.13 3.93 1c4gA1 VAL 559 HB -0.15 0.06 -0.33 -0.04 2.12 1.66 1c4gA1 VAL 559 HG13 -0.10 -0.03 0.08 -0.04 0.97 0.89 1c4gA1 VAL 559 HG23 -0.34 0.02 0.03 -0.04 0.95 0.62 1c4gA1 ILE 560 H -0.35 0.19 0.05 -0.55 8.25 7.58 1c4gA1 ILE 560 HA -0.40 0.10 0.53 -0.75 4.18 3.65 1c4gA1 ILE 560 HB -0.35 0.02 0.05 -0.04 1.89 1.57 1c4gA1 ILE 560 HG12 -1.65 -0.01 -0.01 -0.04 1.49 -0.21 1c4gA1 ILE 560 HG13 -0.54 -0.04 0.03 -0.04 1.21 0.62 1c4gA1 ILE 560 HG23 -0.43 0.00 -0.04 -0.04 0.93 0.43 1c4gA1 ILE 560 HD13 -0.36 0.02 -0.01 -0.04 0.88 0.49 1c4gA1 THR 561 H -0.10 0.28 -0.00 -0.55 8.28 7.91 1c4gA1 THR 561 HA -0.07 0.14 0.48 -0.75 4.39 4.19 1c4gA1 THR 561 HB 0.14 0.02 0.14 -0.04 4.32 4.57 1c4gA1 THR 561 HG23 0.24 -0.04 0.11 -0.04 1.22 1.49