============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 6 0.840 51.683 35.406 5.598 -99.200 -91.000 PHE 12 1.000 57.388 36.989 -7.247 -99.200 -91.000 HIS 14 0.900 50.321 30.757 -2.869 -99.200 -91.000 TYR 16 0.840 54.958 35.601 -12.973 -99.200 -91.000 HIS 27 0.900 45.125 28.415 -25.336 -99.200 -91.000 TYR 30 0.840 49.425 20.631 -21.502 -99.200 -91.000 TRP 46 1.040 70.224 14.690 -34.076 -99.200 -91.000 TRP6 46 1.020 71.555 14.510 -36.023 -99.200 -91.000 TYR 59 0.840 79.872 23.783 -34.475 -99.200 -91.000 PHE 61 1.000 78.809 28.130 -38.575 -99.200 -91.000 PHE 68 1.000 66.020 22.428 -48.498 -99.200 -91.000 PHE 69 1.000 69.883 28.214 -51.728 -99.200 -91.000 TRP 73 1.040 62.464 20.500 -57.847 -99.200 -91.000 TRP6 73 1.020 63.946 22.270 -58.356 -99.200 -91.000 TYR 75 0.840 66.457 16.784 -51.655 -99.200 -91.000 TYR 80 0.840 57.542 24.355 -57.329 -99.200 -91.000 PHE 85 1.000 74.870 29.415 -49.396 -99.200 -91.000 PHE 88 1.000 74.282 31.159 -40.115 -99.200 -91.000 TRP 103 1.040 69.626 24.543 -28.019 -99.200 -91.000 TRP6 103 1.020 67.585 24.009 -26.951 -99.200 -91.000 HIS 110 0.900 80.747 15.756 -24.844 -99.200 -91.000 PHE 111 1.000 75.592 20.928 -30.216 -99.200 -91.000 PHE 124 1.000 73.964 26.373 -37.476 -99.200 -91.000 PHE 127 1.000 65.356 31.177 -46.252 -99.200 -91.000 PHE 136 1.000 63.782 26.549 -44.486 -99.200 -91.000 PHE 138 1.000 64.216 20.741 -43.620 -99.200 -91.000 TRP 151 1.040 68.619 25.780 -45.193 -99.200 -91.000 TRP6 151 1.020 70.302 26.605 -46.636 -99.200 -91.000 TYR 152 0.840 69.289 30.247 -39.055 -99.200 -91.000 TYR 158 0.840 63.196 39.105 -40.701 -99.200 -91.000 TYR 169 0.840 62.191 37.029 -33.764 -99.200 -91.000 HIS 176 0.900 61.758 28.415 -33.037 -99.200 -91.000 HIS 180 0.900 61.640 23.680 -34.883 -99.200 -91.000 HIS 186 0.900 57.051 25.763 -34.551 -99.200 -91.000 TYR 190 0.840 52.483 27.334 -32.842 -99.200 -91.000 TYR 199 0.840 48.171 32.254 -25.680 -99.200 -91.000 TYR 204 0.840 52.056 23.938 -23.464 -99.200 -91.000 TYR 211 0.840 55.978 29.755 -18.283 -99.200 -91.000 TYR 216 0.840 55.621 30.107 -34.859 -99.200 -91.000 TRP 217 1.040 51.574 31.191 -29.707 -99.200 -91.000 TRP6 217 1.020 51.165 32.097 -31.854 -99.200 -91.000 PHE 226 1.000 60.531 37.592 -20.697 -99.200 -91.000 TYR 230 0.840 62.108 39.158 -29.118 -99.200 -91.000 TYR 246 0.840 69.196 14.305 -27.632 -99.200 -91.000 TYR 259 0.840 73.668 31.050 -12.567 -99.200 -91.000 PHE 261 1.000 73.865 44.149 -12.259 -99.200 -91.000 PHE 269 1.000 72.816 31.937 -21.845 -99.200 -91.000 TYR 270 0.840 72.591 31.147 -17.285 -99.200 -91.000 PHE 281 1.000 69.423 34.724 -15.454 -99.200 -91.000 TRP 284 1.040 71.679 22.295 -16.244 -99.200 -91.000 TRP6 284 1.020 70.180 20.917 -15.033 -99.200 -91.000 PHE 294 1.000 68.841 38.610 -10.223 -99.200 -91.000 PHE 297 1.000 69.059 44.602 -12.980 -99.200 -91.000 TYR 359 0.840 58.878 32.463 3.294 -99.200 -91.000 TRP 368 1.040 73.879 38.738 5.625 -99.200 -91.000 TRP6 368 1.020 75.738 39.676 6.740 -99.200 -91.000 PHE 376 1.000 65.528 40.554 8.569 -99.200 -91.000 TYR 378 0.840 61.271 34.137 10.540 -99.200 -91.000 PHE 395 1.000 65.966 43.028 14.143 -99.200 -91.000 PHE 410 1.000 51.713 34.980 17.066 -99.200 -91.000 TYR 419 0.840 58.049 39.326 24.018 -99.200 -91.000 PHE 423 1.000 60.894 28.995 26.505 -99.200 -91.000 TYR 434 0.840 72.315 42.897 22.455 -99.200 -91.000 PHE 447 1.000 55.163 30.005 18.194 -99.200 -91.000 HIS 452 0.900 61.382 20.920 26.996 -99.200 -91.000 PHE 455 1.000 59.947 31.147 15.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jiwP1 GLY 1 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.65 1jiwP1 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 1jiwP1 ARG 2 H -0.03 0.09 0.04 -0.55 8.46 8.01 1jiwP1 ARG 2 HA -0.09 -0.09 0.19 -0.75 4.34 3.59 1jiwP1 ARG 2 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 1jiwP1 ARG 2 HB3 0.11 -0.03 -0.08 -0.04 1.80 1.76 1jiwP1 ARG 2 HG2 -0.72 -0.10 -0.03 -0.04 1.67 0.78 1jiwP1 ARG 2 HG3 -0.18 0.08 0.04 -0.04 1.67 1.57 1jiwP1 ARG 2 HD2 0.18 -0.03 -0.04 -0.04 3.22 3.28 1jiwP1 ARG 2 HD3 -0.09 0.04 -0.00 -0.04 3.22 3.12 1jiwP1 SER 3 H 0.07 -0.07 0.12 -0.55 8.46 8.03 1jiwP1 SER 3 HA 0.05 0.27 0.50 -0.75 4.49 4.55 1jiwP1 SER 3 HB2 0.07 0.00 0.14 -0.04 3.95 4.12 1jiwP1 SER 3 HB3 0.06 0.12 0.11 -0.04 3.93 4.19 1jiwP1 ASP 4 H 0.05 0.22 0.14 -0.55 8.40 8.27 1jiwP1 ASP 4 HA 0.05 0.15 0.40 -0.75 4.63 4.48 1jiwP1 ASP 4 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 1jiwP1 ASP 4 HB3 0.03 -0.02 0.11 -0.04 2.70 2.78 1jiwP1 ALA 5 H 0.06 0.07 -0.17 -0.55 8.40 7.82 1jiwP1 ALA 5 HA 0.02 0.15 0.32 -0.75 4.34 4.09 1jiwP1 ALA 5 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 1jiwP1 TYR 6 H 0.20 0.03 -0.35 -0.55 8.29 7.61 1jiwP1 TYR 6 HA 0.04 0.06 0.34 -0.75 4.56 4.25 1jiwP1 TYR 6 HB2 0.07 -0.09 0.01 -0.04 3.06 3.01 1jiwP1 TYR 6 HB3 0.05 0.09 0.04 -0.04 2.98 3.12 1jiwP1 TYR 6 HD2 0.07 0.03 -0.22 -0.04 7.15 6.98 1jiwP1 TYR 6 HE2 0.06 0.02 -0.06 -0.04 6.85 6.82 1jiwP1 THR 7 H 0.18 0.50 -0.25 -0.55 8.28 8.16 1jiwP1 THR 7 HA 0.04 0.01 0.32 -0.75 4.39 4.01 1jiwP1 THR 7 HB 0.07 0.09 0.08 -0.04 4.32 4.52 1jiwP1 THR 7 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.11 1jiwP1 GLN 8 H -0.01 0.50 -0.29 -0.55 8.47 8.13 1jiwP1 GLN 8 HA -0.01 0.03 0.39 -0.75 4.36 4.01 1jiwP1 GLN 8 HB2 -0.03 0.10 0.12 -0.04 2.15 2.30 1jiwP1 GLN 8 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.88 1jiwP1 GLN 8 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 1jiwP1 GLN 8 HG3 -0.00 0.16 -0.01 -0.04 2.39 2.49 1jiwP1 GLN 8 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 1jiwP1 GLN 8 HE22 -0.00 -0.07 -0.16 -0.04 7.69 7.42 1jiwP1 VAL 9 H -0.13 0.40 -0.23 -0.55 8.24 7.73 1jiwP1 VAL 9 HA -0.11 0.03 0.33 -0.75 4.13 3.63 1jiwP1 VAL 9 HB -0.40 0.12 0.16 -0.04 2.12 1.95 1jiwP1 VAL 9 HG13 -0.73 -0.02 -0.19 -0.04 0.97 -0.01 1jiwP1 VAL 9 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.82 1jiwP1 ASP 10 H -0.42 0.60 -0.04 -0.55 8.40 7.99 1jiwP1 ASP 10 HA -0.25 -0.00 0.33 -0.75 4.63 3.95 1jiwP1 ASP 10 HB2 -0.55 -0.02 0.05 -0.04 2.71 2.14 1jiwP1 ASP 10 HB3 -0.11 0.06 0.07 -0.04 2.70 2.69 1jiwP1 ASN 11 H -0.04 0.66 -0.23 -0.55 8.53 8.37 1jiwP1 ASN 11 HA 0.08 0.01 0.34 -0.75 4.76 4.44 1jiwP1 ASN 11 HB2 0.03 0.09 0.14 -0.04 2.88 3.09 1jiwP1 ASN 11 HB3 0.04 -0.06 -0.04 -0.04 2.79 2.69 1jiwP1 ASN 11 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.88 1jiwP1 ASN 11 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 1jiwP1 PHE 12 H 0.10 0.57 -0.10 -0.55 8.34 8.36 1jiwP1 PHE 12 HA -0.07 0.03 0.51 -0.75 4.62 4.33 1jiwP1 PHE 12 HB2 -0.05 0.03 0.11 -0.04 3.15 3.20 1jiwP1 PHE 12 HB3 -0.07 0.04 0.03 -0.04 3.06 3.02 1jiwP1 PHE 12 HD2 -0.03 0.00 -0.09 -0.04 7.28 7.13 1jiwP1 PHE 12 HE2 0.08 -0.06 -0.13 -0.04 7.38 7.23 1jiwP1 PHE 12 HZ 0.15 -0.16 0.13 -0.04 7.32 7.40 1jiwP1 LEU 13 H -0.12 0.52 -0.18 -0.55 8.37 8.05 1jiwP1 LEU 13 HA -0.21 0.01 0.42 -0.75 4.35 3.82 1jiwP1 LEU 13 HB2 -0.38 0.15 0.12 -0.04 1.64 1.48 1jiwP1 LEU 13 HB3 -0.44 -0.06 -0.01 -0.04 1.64 1.09 1jiwP1 LEU 13 HG -0.24 0.04 -0.00 -0.04 1.64 1.40 1jiwP1 LEU 13 HD13 -0.43 -0.04 -0.10 -0.04 0.93 0.32 1jiwP1 LEU 13 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.77 1jiwP1 HIS 14 H -0.11 0.29 -0.54 -0.55 8.41 7.51 1jiwP1 HIS 14 HA -0.06 0.13 0.76 -0.75 4.63 4.72 1jiwP1 HIS 14 HB2 -0.05 0.09 0.07 -0.04 3.26 3.33 1jiwP1 HIS 14 HB3 -0.03 -0.11 0.14 -0.04 3.20 3.16 1jiwP1 HIS 14 HD2 -0.01 0.00 -0.02 -0.04 6.97 6.89 1jiwP1 HIS 14 HE1 -0.02 -0.08 -0.03 -0.04 7.75 7.58 1jiwP1 ALA 15 H -0.22 0.38 -0.37 -0.55 8.40 7.63 1jiwP1 ALA 15 HA -0.18 -0.01 0.54 -0.75 4.34 3.94 1jiwP1 ALA 15 HB3 -0.53 0.01 0.12 -0.04 1.41 0.98 1jiwP1 TYR 16 H -0.36 0.08 0.16 -0.55 8.29 7.62 1jiwP1 TYR 16 HA 0.07 0.03 0.33 -0.75 4.56 4.24 1jiwP1 TYR 16 HB2 0.02 0.16 -0.02 -0.04 3.06 3.18 1jiwP1 TYR 16 HB3 0.15 -0.02 0.15 -0.04 2.98 3.22 1jiwP1 TYR 16 HD2 -0.03 0.13 -0.07 -0.04 7.15 7.14 1jiwP1 TYR 16 HE2 0.11 0.05 -0.19 -0.04 6.85 6.78 1jiwP1 ALA 17 H 0.06 0.04 -0.16 -0.55 8.40 7.79 1jiwP1 ALA 17 HA 0.08 0.11 0.37 -0.75 4.34 4.14 1jiwP1 ALA 17 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1jiwP1 ARG 18 H 0.06 0.28 0.23 -0.55 8.46 8.48 1jiwP1 ARG 18 HA 0.07 0.07 0.65 -0.75 4.34 4.38 1jiwP1 ARG 18 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 1jiwP1 ARG 18 HB3 0.02 0.12 -0.16 -0.04 1.80 1.75 1jiwP1 ARG 18 HG2 0.04 0.08 0.06 -0.04 1.67 1.81 1jiwP1 ARG 18 HG3 0.02 -0.09 -0.15 -0.04 1.67 1.40 1jiwP1 ARG 18 HD2 -0.23 0.06 -0.02 -0.04 3.22 2.99 1jiwP1 ARG 18 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 1jiwP1 GLY 19 H 0.08 0.08 -0.16 -0.55 8.43 7.88 1jiwP1 GLY 19 HA2 0.07 0.01 -0.08 -0.51 4.01 3.50 1jiwP1 GLY 19 HA3 0.04 0.08 0.49 -0.51 4.01 4.11 1jiwP1 GLY 20 H 0.06 -0.02 -0.32 -0.55 8.43 7.60 1jiwP1 GLY 20 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 1jiwP1 GLY 20 HA3 0.04 -0.01 0.26 -0.51 4.01 3.79 1jiwP1 ASP 21 H 0.03 0.06 0.17 -0.55 8.40 8.10 1jiwP1 ASP 21 HA 0.04 0.21 0.65 -0.75 4.63 4.77 1jiwP1 ASP 21 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 1jiwP1 ASP 21 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1jiwP1 GLU 22 H 0.03 -0.05 -0.04 -0.55 8.60 7.99 1jiwP1 GLU 22 HA 0.03 0.10 0.56 -0.75 4.29 4.22 1jiwP1 GLU 22 HB2 0.03 0.01 -0.00 -0.04 2.09 2.08 1jiwP1 GLU 22 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1jiwP1 GLU 22 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1jiwP1 GLU 22 HG3 0.02 -0.11 0.05 -0.04 2.34 2.26 1jiwP1 LEU 23 H 0.03 0.05 0.11 -0.55 8.37 8.02 1jiwP1 LEU 23 HA 0.05 0.19 0.40 -0.75 4.35 4.24 1jiwP1 LEU 23 HB2 0.01 -0.06 0.02 -0.04 1.64 1.56 1jiwP1 LEU 23 HB3 0.01 -0.08 -0.16 -0.04 1.64 1.36 1jiwP1 LEU 23 HG 0.03 0.07 -0.26 -0.04 1.64 1.44 1jiwP1 LEU 23 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1jiwP1 LEU 23 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1jiwP1 VAL 24 H 0.06 0.99 0.25 -0.55 8.24 8.99 1jiwP1 VAL 24 HA 0.05 0.11 0.80 -0.75 4.13 4.34 1jiwP1 VAL 24 HB 0.11 -0.04 0.04 -0.04 2.12 2.18 1jiwP1 VAL 24 HG13 0.11 0.01 -0.11 -0.04 0.97 0.94 1jiwP1 VAL 24 HG23 0.07 0.04 -0.19 -0.04 0.95 0.83 1jiwP1 ASN 25 H 0.04 0.18 0.09 -0.55 8.53 8.29 1jiwP1 ASN 25 HA 0.02 0.03 0.31 -0.75 4.76 4.37 1jiwP1 ASN 25 HB2 0.26 0.16 0.02 -0.04 2.88 3.28 1jiwP1 ASN 25 HB3 0.26 -0.01 0.18 -0.04 2.79 3.19 1jiwP1 ASN 25 HD21 0.13 0.08 0.05 -0.04 7.03 7.24 1jiwP1 ASN 25 HD22 0.33 0.00 -0.08 -0.04 7.74 7.95 1jiwP1 GLY 26 H -0.05 0.01 -0.38 -0.55 8.43 7.46 1jiwP1 GLY 26 HA2 -0.10 -0.04 0.19 -0.51 4.01 3.55 1jiwP1 GLY 26 HA3 -0.24 0.10 0.40 -0.51 4.01 3.76 1jiwP1 HIS 27 H -0.02 0.33 -0.47 -0.55 8.41 7.70 1jiwP1 HIS 27 HA -0.05 0.28 0.87 -0.75 4.63 4.98 1jiwP1 HIS 27 HB2 -0.07 0.00 -0.09 -0.04 3.26 3.07 1jiwP1 HIS 27 HB3 -0.10 -0.01 -0.14 -0.04 3.20 2.91 1jiwP1 HIS 27 HD2 -0.14 0.06 -0.08 -0.04 6.97 6.76 1jiwP1 HIS 27 HE1 -1.21 -0.03 -0.11 -0.04 7.75 6.36 1jiwP1 PRO 28 HA 0.10 0.09 0.49 -0.51 4.44 4.61 1jiwP1 PRO 28 HB2 0.25 0.04 -0.02 -0.04 2.28 2.50 1jiwP1 PRO 28 HB3 0.12 0.03 0.09 -0.04 2.02 2.22 1jiwP1 PRO 28 HG2 -0.07 -0.07 0.18 -0.04 2.03 2.03 1jiwP1 PRO 28 HG3 0.11 0.07 0.12 -0.04 2.03 2.29 1jiwP1 PRO 28 HD2 0.08 0.26 0.24 -0.04 3.68 4.23 1jiwP1 PRO 28 HD3 0.09 0.11 0.15 -0.04 3.65 3.96 1jiwP1 SER 29 H 0.13 0.36 0.10 -0.55 8.46 8.50 1jiwP1 SER 29 HA 0.14 -0.03 0.85 -0.75 4.49 4.69 1jiwP1 SER 29 HB2 0.10 0.11 0.02 -0.04 3.95 4.13 1jiwP1 SER 29 HB3 0.10 0.21 0.07 -0.04 3.93 4.27 1jiwP1 TYR 30 H 0.24 0.06 0.16 -0.55 8.29 8.20 1jiwP1 TYR 30 HA -0.03 0.25 0.91 -0.75 4.56 4.94 1jiwP1 TYR 30 HB2 -0.13 -0.09 0.02 -0.04 3.06 2.82 1jiwP1 TYR 30 HB3 -0.24 0.07 -0.08 -0.04 2.98 2.68 1jiwP1 TYR 30 HD2 -0.45 -0.00 -0.54 -0.04 7.15 6.12 1jiwP1 TYR 30 HE2 -0.11 0.05 -0.12 -0.04 6.85 6.63 1jiwP1 THR 31 H -0.04 0.13 0.18 -0.55 8.28 8.00 1jiwP1 THR 31 HA 0.01 0.23 0.46 -0.75 4.39 4.34 1jiwP1 THR 31 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 1jiwP1 THR 31 HG23 -0.01 0.07 0.09 -0.04 1.22 1.34 1jiwP1 VAL 32 H 0.01 0.24 0.15 -0.55 8.24 8.09 1jiwP1 VAL 32 HA 0.02 0.10 0.38 -0.75 4.13 3.88 1jiwP1 VAL 32 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 1jiwP1 VAL 32 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 1jiwP1 VAL 32 HG23 0.05 0.02 0.07 -0.04 0.95 1.06 1jiwP1 ASP 33 H -0.01 0.10 -0.10 -0.55 8.40 7.83 1jiwP1 ASP 33 HA -0.02 0.15 0.37 -0.75 4.63 4.38 1jiwP1 ASP 33 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 1jiwP1 ASP 33 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.62 1jiwP1 GLN 34 H -0.11 0.01 -0.29 -0.55 8.47 7.54 1jiwP1 GLN 34 HA -0.22 0.12 0.40 -0.75 4.36 3.90 1jiwP1 GLN 34 HB2 -0.31 -0.07 0.13 -0.04 2.15 1.86 1jiwP1 GLN 34 HB3 -0.94 0.09 0.01 -0.04 2.02 1.13 1jiwP1 GLN 34 HG2 -0.28 0.09 0.03 -0.04 2.40 2.20 1jiwP1 GLN 34 HG3 -0.18 -0.09 0.07 -0.04 2.39 2.15 1jiwP1 GLN 34 HE21 -0.15 0.09 0.04 -0.04 6.97 6.91 1jiwP1 GLN 34 HE22 -0.21 0.02 0.02 -0.04 7.69 7.47 1jiwP1 ALA 35 H -0.08 0.48 -0.28 -0.55 8.40 7.97 1jiwP1 ALA 35 HA -0.34 0.03 0.37 -0.75 4.34 3.65 1jiwP1 ALA 35 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 1jiwP1 ALA 36 H -0.02 0.45 -0.21 -0.55 8.40 8.07 1jiwP1 ALA 36 HA 0.04 0.02 0.38 -0.75 4.34 4.02 1jiwP1 ALA 36 HB3 0.00 0.03 -0.06 -0.04 1.41 1.35 1jiwP1 GLU 37 H -0.06 0.48 -0.14 -0.55 8.60 8.34 1jiwP1 GLU 37 HA -0.04 0.08 0.38 -0.75 4.29 3.95 1jiwP1 GLU 37 HB2 -0.10 0.05 0.14 -0.04 2.09 2.14 1jiwP1 GLU 37 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 1jiwP1 GLU 37 HG2 -0.06 0.10 0.05 -0.04 2.34 2.39 1jiwP1 GLU 37 HG3 -0.07 -0.08 -0.01 -0.04 2.34 2.14 1jiwP1 GLN 38 H -0.04 0.44 -0.24 -0.55 8.47 8.09 1jiwP1 GLN 38 HA 0.03 0.02 0.42 -0.75 4.36 4.08 1jiwP1 GLN 38 HB2 0.12 -0.04 0.09 -0.04 2.15 2.28 1jiwP1 GLN 38 HB3 -0.00 0.07 0.19 -0.04 2.02 2.23 1jiwP1 GLN 38 HG2 0.26 -0.11 0.03 -0.04 2.40 2.54 1jiwP1 GLN 38 HG3 0.19 0.07 -0.21 -0.04 2.39 2.40 1jiwP1 GLN 38 HE21 0.08 -0.08 0.01 -0.04 6.97 6.94 1jiwP1 GLN 38 HE22 0.14 0.37 0.05 -0.04 7.69 8.21 1jiwP1 ILE 39 H 0.05 0.52 -0.13 -0.55 8.25 8.14 1jiwP1 ILE 39 HA 0.07 0.09 0.33 -0.75 4.18 3.91 1jiwP1 ILE 39 HB 0.06 0.11 0.11 -0.04 1.89 2.13 1jiwP1 ILE 39 HG12 0.16 -0.03 -0.10 -0.04 1.49 1.48 1jiwP1 ILE 39 HG13 0.17 0.14 0.04 -0.04 1.21 1.52 1jiwP1 ILE 39 HG23 0.05 0.04 -0.06 -0.04 0.93 0.92 1jiwP1 ILE 39 HD13 0.17 -0.05 -0.16 -0.04 0.88 0.80 1jiwP1 LEU 40 H 0.00 0.35 -0.51 -0.55 8.37 7.66 1jiwP1 LEU 40 HA -0.02 0.18 0.83 -0.75 4.35 4.58 1jiwP1 LEU 40 HB2 -0.03 0.07 0.09 -0.04 1.64 1.73 1jiwP1 LEU 40 HB3 -0.05 -0.05 0.17 -0.04 1.64 1.67 1jiwP1 LEU 40 HG -0.02 0.06 -0.02 -0.04 1.64 1.62 1jiwP1 LEU 40 HD13 -0.07 0.05 -0.03 -0.04 0.93 0.84 1jiwP1 LEU 40 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1jiwP1 ARG 41 H -0.00 0.44 -0.34 -0.55 8.46 8.00 1jiwP1 ARG 41 HA -0.02 0.04 0.32 -0.75 4.34 3.93 1jiwP1 ARG 41 HB2 -0.00 -0.09 0.07 -0.04 1.90 1.84 1jiwP1 ARG 41 HB3 0.01 0.05 0.19 -0.04 1.80 2.01 1jiwP1 ARG 41 HG2 -0.00 0.13 0.03 -0.04 1.67 1.79 1jiwP1 ARG 41 HG3 -0.02 -0.08 -0.16 -0.04 1.67 1.38 1jiwP1 ARG 41 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.07 1jiwP1 ARG 41 HD3 0.03 0.06 0.04 -0.04 3.22 3.32 1jiwP1 GLU 42 H -0.03 0.14 -0.36 -0.55 8.60 7.80 1jiwP1 GLU 42 HA -0.03 0.09 0.53 -0.75 4.29 4.12 1jiwP1 GLU 42 HB2 -0.04 0.05 0.00 -0.04 2.09 2.05 1jiwP1 GLU 42 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.93 1jiwP1 GLU 42 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.23 1jiwP1 GLU 42 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1jiwP1 GLN 43 H -0.04 0.58 -0.20 -0.55 8.47 8.27 1jiwP1 GLN 43 HA -0.05 0.10 0.30 -0.75 4.36 3.96 1jiwP1 GLN 43 HB2 -0.04 0.12 -0.08 -0.04 2.15 2.11 1jiwP1 GLN 43 HB3 -0.04 -0.07 0.17 -0.04 2.02 2.04 1jiwP1 GLN 43 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.32 1jiwP1 GLN 43 HG3 -0.03 0.16 -0.27 -0.04 2.39 2.21 1jiwP1 GLN 43 HE21 -0.02 -0.09 -0.01 -0.04 6.97 6.81 1jiwP1 GLN 43 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.63 1jiwP1 ALA 44 H -0.05 0.05 -0.20 -0.55 8.40 7.66 1jiwP1 ALA 44 HA -0.07 0.14 0.69 -0.75 4.34 4.35 1jiwP1 ALA 44 HB3 -0.08 -0.02 -0.06 -0.04 1.41 1.21 1jiwP1 SER 45 H -0.09 0.29 0.12 -0.55 8.46 8.23 1jiwP1 SER 45 HA 0.13 0.16 0.39 -0.75 4.49 4.41 1jiwP1 SER 45 HB2 0.09 -0.00 0.15 -0.04 3.95 4.15 1jiwP1 SER 45 HB3 -0.04 0.16 -0.21 -0.04 3.93 3.80 1jiwP1 TRP 46 H 0.62 0.20 0.16 -0.55 7.97 8.41 1jiwP1 TRP 46 HA 0.02 0.14 0.78 -0.75 4.62 4.81 1jiwP1 TRP 46 HB2 -0.09 -0.01 0.05 -0.04 3.23 3.14 1jiwP1 TRP 46 HB3 -0.06 0.01 -0.03 -0.04 3.23 3.11 1jiwP1 TRP 46 HD1 0.04 0.09 0.06 -0.04 7.22 7.37 1jiwP1 TRP 46 HE1 -0.03 0.67 0.20 -0.04 10.20 11.00 1jiwP1 TRP 46 HE3 -0.04 0.00 0.05 -0.04 7.59 7.57 1jiwP1 TRP 46 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 1jiwP1 TRP 46 HZ3 -0.03 -0.04 0.04 -0.04 7.13 7.06 1jiwP1 TRP 46 HH2 -0.03 0.17 -0.03 -0.04 7.19 7.26 1jiwP1 GLN 47 H 0.20 0.16 0.16 -0.55 8.47 8.44 1jiwP1 GLN 47 HA 0.12 0.15 0.80 -0.75 4.36 4.68 1jiwP1 GLN 47 HB2 0.07 -0.04 0.09 -0.04 2.15 2.22 1jiwP1 GLN 47 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 1jiwP1 GLN 47 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 1jiwP1 GLN 47 HG3 0.01 -0.03 0.00 -0.04 2.39 2.34 1jiwP1 GLN 47 HE21 0.03 0.02 -0.22 -0.04 6.97 6.76 1jiwP1 GLN 47 HE22 0.01 0.13 -0.30 -0.04 7.69 7.49 1jiwP1 LYS 48 H 0.08 0.16 0.12 -0.55 8.42 8.22 1jiwP1 LYS 48 HA 0.01 -0.05 0.44 -0.75 4.32 3.97 1jiwP1 LYS 48 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 1jiwP1 LYS 48 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 1jiwP1 LYS 48 HG2 0.00 0.21 -0.22 -0.04 1.46 1.42 1jiwP1 LYS 48 HG3 -0.02 -0.13 -0.27 -0.04 1.46 0.99 1jiwP1 LYS 48 HD2 -0.01 -0.17 -1.03 -0.04 1.69 0.43 1jiwP1 LYS 48 HD3 -0.02 -0.12 -0.36 -0.04 1.68 1.14 1jiwP1 LYS 48 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1jiwP1 LYS 48 HE3 0.01 0.07 -0.12 -0.04 2.99 2.91 1jiwP1 ALA 49 H 0.01 0.02 0.19 -0.55 8.40 8.07 1jiwP1 ALA 49 HA 0.03 0.13 0.44 -0.75 4.34 4.18 1jiwP1 ALA 49 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1jiwP1 PRO 50 HA 0.01 0.04 0.51 -0.51 4.44 4.49 1jiwP1 PRO 50 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 1jiwP1 PRO 50 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1jiwP1 PRO 50 HG2 0.01 0.01 0.17 -0.04 2.03 2.18 1jiwP1 PRO 50 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1jiwP1 PRO 50 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1jiwP1 PRO 50 HD3 0.02 0.17 0.20 -0.04 3.65 4.01 1jiwP1 GLY 51 H 0.01 0.20 0.18 -0.55 8.43 8.27 1jiwP1 GLY 51 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1jiwP1 GLY 51 HA3 0.01 0.17 0.80 -0.51 4.01 4.47 1jiwP1 ASP 52 H 0.01 0.52 -0.11 -0.55 8.40 8.26 1jiwP1 ASP 52 HA 0.01 0.08 0.81 -0.75 4.63 4.78 1jiwP1 ASP 52 HB2 -0.00 0.17 0.05 -0.04 2.71 2.89 1jiwP1 ASP 52 HB3 -0.01 0.11 -0.03 -0.04 2.70 2.73 1jiwP1 SER 53 H 0.01 0.14 0.16 -0.55 8.46 8.23 1jiwP1 SER 53 HA 0.01 0.14 0.59 -0.75 4.49 4.47 1jiwP1 SER 53 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1jiwP1 SER 53 HB3 0.02 0.00 0.06 -0.04 3.93 3.96 1jiwP1 VAL 54 H -0.01 0.06 -0.07 -0.55 8.24 7.68 1jiwP1 VAL 54 HA -0.07 0.24 0.78 -0.75 4.13 4.31 1jiwP1 VAL 54 HB -0.13 0.04 -0.16 -0.04 2.12 1.84 1jiwP1 VAL 54 HG13 0.01 -0.04 -0.08 -0.04 0.97 0.81 1jiwP1 VAL 54 HG23 -0.45 0.08 -0.36 -0.04 0.95 0.18 1jiwP1 LEU 55 H -0.14 0.32 0.13 -0.55 8.37 8.14 1jiwP1 LEU 55 HA -0.12 -0.07 0.42 -0.75 4.35 3.82 1jiwP1 LEU 55 HB2 -0.18 0.04 0.11 -0.04 1.64 1.57 1jiwP1 LEU 55 HB3 -0.37 0.16 0.25 -0.04 1.64 1.63 1jiwP1 LEU 55 HG -0.48 -0.08 -0.35 -0.04 1.64 0.69 1jiwP1 LEU 55 HD13 -0.13 -0.03 -0.20 -0.04 0.93 0.54 1jiwP1 LEU 55 HD23 -0.79 0.03 -0.08 -0.04 0.89 0.01 1jiwP1 THR 56 H -0.13 0.12 0.26 -0.55 8.28 7.99 1jiwP1 THR 56 HA -0.15 0.22 1.07 -0.75 4.39 4.77 1jiwP1 THR 56 HB -0.05 -0.06 0.19 -0.04 4.32 4.35 1jiwP1 THR 56 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1jiwP1 LEU 57 H -0.23 0.56 0.22 -0.55 8.37 8.37 1jiwP1 LEU 57 HA -0.25 0.15 1.02 -0.75 4.35 4.52 1jiwP1 LEU 57 HB2 -0.25 -0.04 0.00 -0.04 1.64 1.32 1jiwP1 LEU 57 HB3 -0.35 0.06 -0.02 -0.04 1.64 1.28 1jiwP1 LEU 57 HG -0.62 -0.08 -0.43 -0.04 1.64 0.47 1jiwP1 LEU 57 HD13 -0.96 0.02 -0.12 -0.04 0.93 -0.17 1jiwP1 LEU 57 HD23 -1.25 0.04 -0.03 -0.04 0.89 -0.38 1jiwP1 SER 58 H -0.09 0.14 0.25 -0.55 8.46 8.21 1jiwP1 SER 58 HA 0.00 0.20 0.96 -0.75 4.49 4.90 1jiwP1 SER 58 HB2 -0.12 0.06 0.06 -0.04 3.95 3.91 1jiwP1 SER 58 HB3 -0.06 0.03 0.05 -0.04 3.93 3.90 1jiwP1 TYR 59 H -0.38 0.52 0.42 -0.55 8.29 8.30 1jiwP1 TYR 59 HA -0.10 0.35 0.97 -0.75 4.56 5.03 1jiwP1 TYR 59 HB2 -0.07 0.05 -0.00 -0.04 3.06 3.00 1jiwP1 TYR 59 HB3 -0.07 0.05 -0.14 -0.04 2.98 2.78 1jiwP1 TYR 59 HD2 -0.25 0.04 -0.23 -0.04 7.15 6.67 1jiwP1 TYR 59 HE2 0.09 0.01 -0.23 -0.04 6.85 6.68 1jiwP1 SER 60 H -0.10 0.68 0.40 -0.55 8.46 8.89 1jiwP1 SER 60 HA -0.25 0.20 0.70 -0.75 4.49 4.38 1jiwP1 SER 60 HB2 -0.06 0.06 -0.24 -0.04 3.95 3.68 1jiwP1 SER 60 HB3 -0.12 -0.02 -0.36 -0.04 3.93 3.39 1jiwP1 PHE 61 H 0.05 0.48 0.36 -0.55 8.34 8.68 1jiwP1 PHE 61 HA -0.06 0.10 1.13 -0.75 4.62 5.03 1jiwP1 PHE 61 HB2 0.01 -0.02 0.25 -0.04 3.15 3.34 1jiwP1 PHE 61 HB3 -0.03 0.00 0.15 -0.04 3.06 3.14 1jiwP1 PHE 61 HD2 -0.31 0.03 0.00 -0.04 7.28 6.96 1jiwP1 PHE 61 HE2 -0.44 -0.00 -0.07 -0.04 7.38 6.83 1jiwP1 PHE 61 HZ -0.34 0.03 -0.06 -0.04 7.32 6.92 1jiwP1 LEU 62 H 0.02 0.35 0.33 -0.55 8.37 8.52 1jiwP1 LEU 62 HA 0.08 -0.00 0.35 -0.75 4.35 4.02 1jiwP1 LEU 62 HB2 0.32 0.01 0.13 -0.04 1.64 2.05 1jiwP1 LEU 62 HB3 0.15 0.09 0.02 -0.04 1.64 1.86 1jiwP1 LEU 62 HG -0.09 0.04 0.07 -0.04 1.64 1.62 1jiwP1 LEU 62 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.80 1jiwP1 LEU 62 HD23 0.02 0.06 -0.07 -0.04 0.89 0.86 1jiwP1 THR 63 H 0.08 0.05 0.21 -0.55 8.28 8.07 1jiwP1 THR 63 HA 0.21 0.17 0.85 -0.75 4.39 4.87 1jiwP1 THR 63 HB 0.08 0.01 0.09 -0.04 4.32 4.45 1jiwP1 THR 63 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 1jiwP1 LYS 64 H -0.11 0.12 0.11 -0.55 8.42 7.99 1jiwP1 LYS 64 HA -0.61 0.13 0.47 -0.75 4.32 3.56 1jiwP1 LYS 64 HB2 -0.20 0.05 0.10 -0.04 1.87 1.79 1jiwP1 LYS 64 HB3 -0.08 0.06 -0.19 -0.04 1.79 1.53 1jiwP1 LYS 64 HG2 -0.11 -0.20 -0.08 -0.04 1.46 1.04 1jiwP1 LYS 64 HG3 -0.13 0.24 -0.17 -0.04 1.46 1.36 1jiwP1 LYS 64 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.47 1jiwP1 LYS 64 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1jiwP1 LYS 64 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.92 1jiwP1 LYS 64 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.90 1jiwP1 PRO 65 HA -0.51 -0.02 0.39 -0.51 4.44 3.79 1jiwP1 PRO 65 HB2 -0.12 0.05 -0.01 -0.04 2.28 2.16 1jiwP1 PRO 65 HB3 -0.17 0.01 -0.01 -0.04 2.02 1.81 1jiwP1 PRO 65 HG2 -0.20 0.07 0.05 -0.04 2.03 1.91 1jiwP1 PRO 65 HG3 -0.85 0.01 0.04 -0.04 2.03 1.19 1jiwP1 PRO 65 HD2 -0.30 0.13 0.16 -0.04 3.68 3.63 1jiwP1 PRO 65 HD3 -0.67 0.13 0.15 -0.04 3.65 3.21 1jiwP1 ASN 66 H 0.21 0.01 0.14 -0.55 8.53 8.35 1jiwP1 ASN 66 HA 0.03 0.24 0.74 -0.75 4.76 5.02 1jiwP1 ASN 66 HB2 0.11 -0.02 0.18 -0.04 2.88 3.11 1jiwP1 ASN 66 HB3 0.13 0.09 0.06 -0.04 2.79 3.03 1jiwP1 ASN 66 HD21 0.71 0.05 -0.06 -0.04 7.03 7.69 1jiwP1 ASN 66 HD22 0.25 0.12 -0.03 -0.04 7.74 8.04 1jiwP1 ASP 67 H 0.05 0.22 0.11 -0.55 8.40 8.24 1jiwP1 ASP 67 HA 0.04 0.09 0.33 -0.75 4.63 4.33 1jiwP1 ASP 67 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 1jiwP1 ASP 67 HB3 0.12 0.06 -0.03 -0.04 2.70 2.81 1jiwP1 PHE 68 H 0.10 0.13 -0.17 -0.55 8.34 7.85 1jiwP1 PHE 68 HA -0.07 0.13 0.20 -0.75 4.62 4.13 1jiwP1 PHE 68 HB2 -0.33 0.20 0.03 -0.04 3.15 3.02 1jiwP1 PHE 68 HB3 0.05 -0.10 0.01 -0.04 3.06 2.98 1jiwP1 PHE 68 HD2 0.06 -0.02 -0.11 -0.04 7.28 7.17 1jiwP1 PHE 68 HE2 -0.19 -0.00 -0.14 -0.04 7.38 7.01 1jiwP1 PHE 68 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.06 1jiwP1 PHE 69 H 0.15 -0.01 -0.30 -0.55 8.34 7.62 1jiwP1 PHE 69 HA -0.78 0.05 0.27 -0.75 4.62 3.40 1jiwP1 PHE 69 HB2 -0.24 -0.05 0.03 -0.04 3.15 2.85 1jiwP1 PHE 69 HB3 -0.08 -0.00 0.06 -0.04 3.06 3.00 1jiwP1 PHE 69 HD2 -0.57 0.04 -0.27 -0.04 7.28 6.44 1jiwP1 PHE 69 HE2 0.17 0.08 -0.08 -0.04 7.38 7.50 1jiwP1 PHE 69 HZ 0.22 -0.01 -0.73 -0.04 7.32 6.75 1jiwP1 ASN 70 H 0.04 0.42 -0.30 -0.55 8.53 8.14 1jiwP1 ASN 70 HA 0.09 -0.01 0.41 -0.75 4.76 4.50 1jiwP1 ASN 70 HB2 -0.01 0.08 0.06 -0.04 2.88 2.97 1jiwP1 ASN 70 HB3 -0.00 -0.03 -0.05 -0.04 2.79 2.67 1jiwP1 ASN 70 HD21 0.01 -0.01 -0.14 -0.04 7.03 6.85 1jiwP1 ASN 70 HD22 0.02 -0.03 -0.17 -0.04 7.74 7.52 1jiwP1 THR 71 H -0.29 0.48 -0.27 -0.55 8.28 7.65 1jiwP1 THR 71 HA -1.73 0.19 0.81 -0.75 4.39 2.91 1jiwP1 THR 71 HB -1.66 -0.07 0.09 -0.04 4.32 2.63 1jiwP1 THR 71 HG23 -0.20 -0.01 -0.20 -0.04 1.22 0.76 1jiwP1 PRO 72 HA -0.25 0.02 0.42 -0.51 4.44 4.12 1jiwP1 PRO 72 HB2 -0.20 0.10 -0.33 -0.04 2.28 1.81 1jiwP1 PRO 72 HB3 -0.50 -0.08 -0.11 -0.04 2.02 1.30 1jiwP1 PRO 72 HG2 -0.47 -0.17 -0.23 -0.04 2.03 1.11 1jiwP1 PRO 72 HG3 -0.90 0.10 -0.02 -0.04 2.03 1.17 1jiwP1 PRO 72 HD2 -0.26 0.17 -0.05 -0.04 3.68 3.50 1jiwP1 PRO 72 HD3 -0.49 0.25 -0.60 -0.04 3.65 2.78 1jiwP1 TRP 73 H -0.17 0.13 -0.14 -0.55 7.97 7.23 1jiwP1 TRP 73 HA -0.28 0.37 0.34 -0.75 4.62 4.30 1jiwP1 TRP 73 HB2 -0.47 -0.03 0.05 -0.04 3.23 2.73 1jiwP1 TRP 73 HB3 -0.58 0.07 0.18 -0.04 3.23 2.85 1jiwP1 TRP 73 HD1 -0.16 -0.01 -0.35 -0.04 7.22 6.66 1jiwP1 TRP 73 HE1 -0.09 -0.03 -0.06 -0.04 10.20 9.98 1jiwP1 TRP 73 HE3 -0.13 0.08 0.19 -0.04 7.59 7.69 1jiwP1 TRP 73 HZ2 -0.03 -0.04 0.01 -0.04 7.44 7.34 1jiwP1 TRP 73 HZ3 -0.04 0.12 0.19 -0.04 7.13 7.36 1jiwP1 TRP 73 HH2 -0.01 0.01 0.11 -0.04 7.19 7.26 1jiwP1 LYS 74 H -0.93 0.36 -0.60 -0.55 8.42 6.70 1jiwP1 LYS 74 HA -0.24 0.08 0.51 -0.75 4.32 3.92 1jiwP1 LYS 74 HB2 -1.06 0.19 0.03 -0.04 1.87 0.98 1jiwP1 LYS 74 HB3 -0.71 -0.06 0.05 -0.04 1.79 1.03 1jiwP1 LYS 74 HG2 -0.13 -0.02 -0.03 -0.04 1.46 1.24 1jiwP1 LYS 74 HG3 -1.10 -0.05 -0.07 -0.04 1.46 0.20 1jiwP1 LYS 74 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.51 1jiwP1 LYS 74 HD3 -0.49 0.06 0.01 -0.04 1.68 1.22 1jiwP1 LYS 74 HE2 -0.37 0.01 -0.02 -0.04 2.99 2.57 1jiwP1 LYS 74 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 1jiwP1 TYR 75 H -0.17 0.52 -0.16 -0.55 8.29 7.93 1jiwP1 TYR 75 HA -0.10 0.15 0.88 -0.75 4.56 4.74 1jiwP1 TYR 75 HB2 0.06 0.05 0.01 -0.04 3.06 3.14 1jiwP1 TYR 75 HB3 -0.18 -0.06 -0.03 -0.04 2.98 2.66 1jiwP1 TYR 75 HD2 -0.04 0.05 -0.07 -0.04 7.15 7.05 1jiwP1 TYR 75 HE2 -0.11 0.03 -0.23 -0.04 6.85 6.50 1jiwP1 VAL 76 H 0.06 0.73 0.13 -0.55 8.24 8.60 1jiwP1 VAL 76 HA 0.02 0.12 0.83 -0.75 4.13 4.34 1jiwP1 VAL 76 HB 0.14 0.01 0.05 -0.04 2.12 2.28 1jiwP1 VAL 76 HG13 0.01 -0.05 -0.10 -0.04 0.97 0.79 1jiwP1 VAL 76 HG23 0.12 0.01 -0.21 -0.04 0.95 0.83 1jiwP1 SER 77 H -0.01 0.15 0.02 -0.55 8.46 8.08 1jiwP1 SER 77 HA -0.04 0.19 0.32 -0.75 4.49 4.20 1jiwP1 SER 77 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 1jiwP1 SER 77 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1jiwP1 ASP 78 H 0.00 0.02 -0.17 -0.55 8.40 7.70 1jiwP1 ASP 78 HA 0.07 0.06 0.34 -0.75 4.63 4.35 1jiwP1 ASP 78 HB2 -0.00 -0.00 -0.04 -0.04 2.71 2.63 1jiwP1 ASP 78 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 1jiwP1 ILE 79 H -0.02 0.15 -0.34 -0.55 8.25 7.49 1jiwP1 ILE 79 HA 0.06 0.08 0.66 -0.75 4.18 4.22 1jiwP1 ILE 79 HB -0.05 0.04 -0.10 -0.04 1.89 1.74 1jiwP1 ILE 79 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 1jiwP1 ILE 79 HG13 -0.05 -0.09 -0.08 -0.04 1.21 0.94 1jiwP1 ILE 79 HG23 -0.13 -0.01 -0.25 -0.04 0.93 0.50 1jiwP1 ILE 79 HD13 -0.21 0.00 -0.11 -0.04 0.88 0.53 1jiwP1 TYR 80 H 0.23 0.07 0.22 -0.55 8.29 8.26 1jiwP1 TYR 80 HA 0.36 0.16 0.94 -0.75 4.56 5.27 1jiwP1 TYR 80 HB2 0.01 -0.02 0.13 -0.04 3.06 3.14 1jiwP1 TYR 80 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.94 1jiwP1 TYR 80 HD2 -0.15 0.02 -0.02 -0.04 7.15 6.97 1jiwP1 TYR 80 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.67 1jiwP1 SER 81 H 0.10 0.13 0.18 -0.55 8.46 8.33 1jiwP1 SER 81 HA -0.02 0.23 0.70 -0.75 4.49 4.64 1jiwP1 SER 81 HB2 0.11 0.16 -0.07 -0.04 3.95 4.10 1jiwP1 SER 81 HB3 0.07 -0.01 0.03 -0.04 3.93 3.98 1jiwP1 LEU 82 H -0.40 0.31 0.14 -0.55 8.37 7.87 1jiwP1 LEU 82 HA -0.03 0.32 0.83 -0.75 4.35 4.71 1jiwP1 LEU 82 HB2 -1.40 0.09 -0.00 -0.04 1.64 0.29 1jiwP1 LEU 82 HB3 -0.32 -0.08 0.05 -0.04 1.64 1.26 1jiwP1 LEU 82 HG -0.62 -0.01 -0.25 -0.04 1.64 0.73 1jiwP1 LEU 82 HD13 -1.12 -0.00 -0.15 -0.04 0.93 -0.39 1jiwP1 LEU 82 HD23 -0.34 0.03 -0.13 -0.04 0.89 0.41 1jiwP1 GLY 83 H -0.02 0.07 -0.07 -0.55 8.43 7.86 1jiwP1 GLY 83 HA2 0.12 0.07 0.28 -0.51 4.01 3.97 1jiwP1 GLY 83 HA3 0.16 -0.04 0.53 -0.51 4.01 4.15 1jiwP1 LYS 84 H 0.21 0.07 0.22 -0.55 8.42 8.37 1jiwP1 LYS 84 HA 0.31 0.14 0.76 -0.75 4.32 4.77 1jiwP1 LYS 84 HB2 0.15 -0.04 0.09 -0.04 1.87 2.04 1jiwP1 LYS 84 HB3 0.15 -0.02 0.11 -0.04 1.79 1.99 1jiwP1 LYS 84 HG2 0.16 0.26 -0.16 -0.04 1.46 1.68 1jiwP1 LYS 84 HG3 0.15 -0.02 0.06 -0.04 1.46 1.61 1jiwP1 LYS 84 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 1jiwP1 LYS 84 HD3 0.09 -0.05 0.00 -0.04 1.68 1.68 1jiwP1 LYS 84 HE2 0.08 -0.04 -0.06 -0.04 2.99 2.92 1jiwP1 LYS 84 HE3 0.07 0.08 -0.18 -0.04 2.99 2.92 1jiwP1 PHE 85 H 0.31 0.12 0.19 -0.55 8.34 8.41 1jiwP1 PHE 85 HA 0.18 0.33 0.76 -0.75 4.62 5.14 1jiwP1 PHE 85 HB2 -1.71 -0.00 0.03 -0.04 3.15 1.42 1jiwP1 PHE 85 HB3 -0.34 -0.03 0.11 -0.04 3.06 2.75 1jiwP1 PHE 85 HD2 0.00 -0.00 -0.24 -0.04 7.28 6.99 1jiwP1 PHE 85 HE2 0.12 0.06 -0.36 -0.04 7.38 7.16 1jiwP1 PHE 85 HZ 0.07 0.06 -0.62 -0.04 7.32 6.79 1jiwP1 SER 86 H -0.78 0.48 0.22 -0.55 8.46 7.84 1jiwP1 SER 86 HA -0.20 0.10 0.59 -0.75 4.49 4.23 1jiwP1 SER 86 HB2 -0.07 0.01 0.04 -0.04 3.95 3.89 1jiwP1 SER 86 HB3 -0.04 0.05 -0.21 -0.04 3.93 3.69 1jiwP1 ALA 87 H -0.07 0.13 0.09 -0.55 8.40 8.00 1jiwP1 ALA 87 HA -0.02 0.11 0.64 -0.75 4.34 4.31 1jiwP1 ALA 87 HB3 0.16 0.02 0.11 -0.04 1.41 1.65 1jiwP1 PHE 88 H 0.30 0.18 0.13 -0.55 8.34 8.39 1jiwP1 PHE 88 HA -0.10 0.02 0.40 -0.75 4.62 4.19 1jiwP1 PHE 88 HB2 -0.03 0.02 0.12 -0.04 3.15 3.21 1jiwP1 PHE 88 HB3 -0.35 0.02 -0.08 -0.04 3.06 2.60 1jiwP1 PHE 88 HD2 -0.18 -0.03 -0.27 -0.04 7.28 6.76 1jiwP1 PHE 88 HE2 -0.12 0.07 -0.16 -0.04 7.38 7.13 1jiwP1 PHE 88 HZ -1.09 0.03 -0.08 -0.04 7.32 6.15 1jiwP1 SER 89 H -0.21 0.09 0.20 -0.55 8.46 8.00 1jiwP1 SER 89 HA -0.07 0.19 0.49 -0.75 4.49 4.35 1jiwP1 SER 89 HB2 -0.10 -0.05 0.22 -0.04 3.95 3.98 1jiwP1 SER 89 HB3 -0.11 0.15 0.18 -0.04 3.93 4.11 1jiwP1 ALA 90 H -0.09 0.19 0.18 -0.55 8.40 8.14 1jiwP1 ALA 90 HA -0.13 0.14 0.41 -0.75 4.34 4.00 1jiwP1 ALA 90 HB3 -0.07 0.03 0.12 -0.04 1.41 1.44 1jiwP1 GLN 91 H -0.12 0.09 -0.08 -0.55 8.47 7.82 1jiwP1 GLN 91 HA -0.11 0.09 0.43 -0.75 4.36 4.02 1jiwP1 GLN 91 HB2 -0.09 -0.00 0.11 -0.04 2.15 2.13 1jiwP1 GLN 91 HB3 -0.13 0.03 0.13 -0.04 2.02 2.00 1jiwP1 GLN 91 HG2 -0.09 0.02 0.01 -0.04 2.40 2.30 1jiwP1 GLN 91 HG3 -0.12 0.05 -0.18 -0.04 2.39 2.09 1jiwP1 GLN 91 HE21 -0.06 -0.11 0.04 -0.04 6.97 6.80 1jiwP1 GLN 91 HE22 -0.07 0.58 0.07 -0.04 7.69 8.22 1jiwP1 GLN 92 H -0.23 0.03 -0.26 -0.55 8.47 7.46 1jiwP1 GLN 92 HA -0.31 0.10 0.38 -0.75 4.36 3.77 1jiwP1 GLN 92 HB2 -0.46 -0.03 0.12 -0.04 2.15 1.73 1jiwP1 GLN 92 HB3 -1.24 0.03 -0.03 -0.04 2.02 0.73 1jiwP1 GLN 92 HG2 -0.55 0.14 0.06 -0.04 2.40 2.01 1jiwP1 GLN 92 HG3 -0.37 0.01 0.12 -0.04 2.39 2.12 1jiwP1 GLN 92 HE21 -0.61 -0.01 -0.09 -0.04 6.97 6.21 1jiwP1 GLN 92 HE22 -0.91 0.04 -0.00 -0.04 7.69 6.78 1jiwP1 GLN 93 H -0.27 0.57 -0.27 -0.55 8.47 7.95 1jiwP1 GLN 93 HA -0.61 0.03 0.39 -0.75 4.36 3.42 1jiwP1 GLN 93 HB2 -0.37 0.09 0.10 -0.04 2.15 1.93 1jiwP1 GLN 93 HB3 -0.70 -0.03 -0.03 -0.04 2.02 1.22 1jiwP1 GLN 93 HG2 -2.22 -0.06 -0.03 -0.04 2.40 0.05 1jiwP1 GLN 93 HG3 -0.45 0.17 -0.15 -0.04 2.39 1.92 1jiwP1 GLN 93 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.80 1jiwP1 GLN 93 HE22 -0.13 0.30 -0.03 -0.04 7.69 7.78 1jiwP1 ALA 94 H -0.17 0.52 -0.14 -0.55 8.40 8.06 1jiwP1 ALA 94 HA -0.08 0.03 0.42 -0.75 4.34 3.96 1jiwP1 ALA 94 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1jiwP1 GLN 95 H -0.13 0.56 -0.18 -0.55 8.47 8.18 1jiwP1 GLN 95 HA -0.06 -0.01 0.45 -0.75 4.36 3.99 1jiwP1 GLN 95 HB2 -0.13 0.13 0.08 -0.04 2.15 2.19 1jiwP1 GLN 95 HB3 -0.08 -0.10 -0.08 -0.04 2.02 1.73 1jiwP1 GLN 95 HG2 -0.09 0.08 0.03 -0.04 2.40 2.38 1jiwP1 GLN 95 HG3 -0.09 0.17 -0.18 -0.04 2.39 2.25 1jiwP1 GLN 95 HE21 -0.03 -0.11 -0.03 -0.04 6.97 6.77 1jiwP1 GLN 95 HE22 -0.05 0.04 -0.06 -0.04 7.69 7.58 1jiwP1 ALA 96 H -0.12 0.59 -0.17 -0.55 8.40 8.15 1jiwP1 ALA 96 HA -0.09 0.01 0.39 -0.75 4.34 3.89 1jiwP1 ALA 96 HB3 -0.29 0.04 0.06 -0.04 1.41 1.19 1jiwP1 LYS 97 H -0.10 0.49 -0.29 -0.55 8.42 7.97 1jiwP1 LYS 97 HA -0.27 0.02 0.39 -0.75 4.32 3.70 1jiwP1 LYS 97 HB2 -0.04 0.19 0.16 -0.04 1.87 2.14 1jiwP1 LYS 97 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 1jiwP1 LYS 97 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.36 1jiwP1 LYS 97 HG3 0.05 0.13 0.05 -0.04 1.46 1.66 1jiwP1 LYS 97 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 1jiwP1 LYS 97 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 1jiwP1 LYS 97 HE2 0.39 -0.04 -0.03 -0.04 2.99 3.27 1jiwP1 LYS 97 HE3 0.29 0.01 -0.07 -0.04 2.99 3.17 1jiwP1 LEU 98 H -0.05 0.35 -0.25 -0.55 8.37 7.87 1jiwP1 LEU 98 HA 0.02 0.04 0.47 -0.75 4.35 4.12 1jiwP1 LEU 98 HB2 -0.00 0.13 0.14 -0.04 1.64 1.87 1jiwP1 LEU 98 HB3 0.06 -0.11 0.04 -0.04 1.64 1.59 1jiwP1 LEU 98 HG -0.02 0.29 0.10 -0.04 1.64 1.97 1jiwP1 LEU 98 HD13 -0.00 -0.05 0.00 -0.04 0.93 0.84 1jiwP1 LEU 98 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1jiwP1 SER 99 H -0.04 0.49 -0.19 -0.55 8.46 8.18 1jiwP1 SER 99 HA -0.07 0.05 0.48 -0.75 4.49 4.19 1jiwP1 SER 99 HB2 0.03 0.10 0.09 -0.04 3.95 4.13 1jiwP1 SER 99 HB3 0.11 -0.01 -0.12 -0.04 3.93 3.86 1jiwP1 LEU 100 H -0.10 0.66 -0.08 -0.55 8.37 8.31 1jiwP1 LEU 100 HA -0.06 0.04 0.36 -0.75 4.35 3.94 1jiwP1 LEU 100 HB2 -0.38 0.08 0.17 -0.04 1.64 1.46 1jiwP1 LEU 100 HB3 -0.88 -0.04 -0.03 -0.04 1.64 0.64 1jiwP1 LEU 100 HG -0.28 0.09 -0.01 -0.04 1.64 1.40 1jiwP1 LEU 100 HD13 -0.97 -0.03 -0.14 -0.04 0.93 -0.25 1jiwP1 LEU 100 HD23 -0.84 -0.00 -0.07 -0.04 0.89 -0.06 1jiwP1 GLN 101 H -0.01 0.63 -0.17 -0.55 8.47 8.38 1jiwP1 GLN 101 HA 0.21 -0.01 0.37 -0.75 4.36 4.18 1jiwP1 GLN 101 HB2 0.08 0.01 0.13 -0.04 2.15 2.32 1jiwP1 GLN 101 HB3 0.08 0.09 0.18 -0.04 2.02 2.32 1jiwP1 GLN 101 HG2 0.13 -0.01 -0.20 -0.04 2.40 2.28 1jiwP1 GLN 101 HG3 0.13 -0.02 0.04 -0.04 2.39 2.50 1jiwP1 GLN 101 HE21 0.03 -0.00 0.04 -0.04 6.97 6.99 1jiwP1 GLN 101 HE22 0.07 -0.02 0.04 -0.04 7.69 7.74 1jiwP1 SER 102 H 0.04 0.44 -0.30 -0.55 8.46 8.09 1jiwP1 SER 102 HA 0.12 -0.01 0.44 -0.75 4.49 4.28 1jiwP1 SER 102 HB2 -0.47 -0.11 0.14 -0.04 3.95 3.48 1jiwP1 SER 102 HB3 -0.11 -0.05 0.13 -0.04 3.93 3.86 1jiwP1 TRP 103 H 0.23 0.47 -0.31 -0.55 7.97 7.81 1jiwP1 TRP 103 HA 0.05 0.03 0.63 -0.75 4.62 4.58 1jiwP1 TRP 103 HB2 0.21 0.18 0.17 -0.04 3.23 3.75 1jiwP1 TRP 103 HB3 0.16 -0.02 -0.05 -0.04 3.23 3.28 1jiwP1 TRP 103 HD1 0.01 0.04 -0.12 -0.04 7.22 7.11 1jiwP1 TRP 103 HE1 0.02 0.20 0.04 -0.04 10.20 10.41 1jiwP1 TRP 103 HE3 0.04 0.02 -0.01 -0.04 7.59 7.59 1jiwP1 TRP 103 HZ2 -0.02 0.05 -0.09 -0.04 7.44 7.33 1jiwP1 TRP 103 HZ3 0.01 0.03 -0.10 -0.04 7.13 7.03 1jiwP1 TRP 103 HH2 -0.01 -0.12 -0.04 -0.04 7.19 6.98 1jiwP1 SER 104 H 0.45 0.46 0.07 -0.55 8.46 8.90 1jiwP1 SER 104 HA 0.11 0.07 0.45 -0.75 4.49 4.36 1jiwP1 SER 104 HB2 0.09 0.18 0.22 -0.04 3.95 4.39 1jiwP1 SER 104 HB3 0.12 -0.09 0.06 -0.04 3.93 3.98 1jiwP1 ASP 105 H 0.19 0.30 -0.49 -0.55 8.40 7.86 1jiwP1 ASP 105 HA 0.20 -0.00 0.47 -0.75 4.63 4.54 1jiwP1 ASP 105 HB2 0.21 0.12 0.09 -0.04 2.71 3.09 1jiwP1 ASP 105 HB3 0.32 -0.07 -0.03 -0.04 2.70 2.88 1jiwP1 VAL 106 H 0.09 0.32 -0.24 -0.55 8.24 7.87 1jiwP1 VAL 106 HA -0.45 0.15 0.89 -0.75 4.13 3.96 1jiwP1 VAL 106 HB -0.51 -0.09 0.10 -0.04 2.12 1.57 1jiwP1 VAL 106 HG13 0.09 0.02 -0.01 -0.04 0.97 1.03 1jiwP1 VAL 106 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 1jiwP1 THR 107 H 0.03 0.33 -0.05 -0.55 8.28 8.04 1jiwP1 THR 107 HA -0.09 0.26 0.82 -0.75 4.39 4.63 1jiwP1 THR 107 HB 0.03 -0.09 -0.30 -0.04 4.32 3.91 1jiwP1 THR 107 HG23 0.12 0.03 -0.26 -0.04 1.22 1.07 1jiwP1 ASN 108 H 0.01 0.47 -0.07 -0.55 8.53 8.39 1jiwP1 ASN 108 HA -0.11 0.09 0.66 -0.75 4.76 4.64 1jiwP1 ASN 108 HB2 -0.02 0.29 0.33 -0.04 2.88 3.44 1jiwP1 ASN 108 HB3 -0.10 -0.12 0.11 -0.04 2.79 2.64 1jiwP1 ASN 108 HD21 0.03 0.15 -0.16 -0.04 7.03 7.01 1jiwP1 ASN 108 HD22 0.02 0.31 0.14 -0.04 7.74 8.16 1jiwP1 ILE 109 H -0.20 0.52 0.23 -0.55 8.25 8.25 1jiwP1 ILE 109 HA -0.41 0.29 0.81 -0.75 4.18 4.11 1jiwP1 ILE 109 HB -0.43 -0.04 -0.07 -0.04 1.89 1.30 1jiwP1 ILE 109 HG12 -0.63 0.06 -0.12 -0.04 1.49 0.77 1jiwP1 ILE 109 HG13 -0.25 -0.07 -0.66 -0.04 1.21 0.19 1jiwP1 ILE 109 HG23 -1.06 -0.03 -0.26 -0.04 0.93 -0.45 1jiwP1 ILE 109 HD13 -0.35 -0.01 -0.16 -0.04 0.88 0.32 1jiwP1 HIS 110 H -0.30 0.73 0.27 -0.55 8.41 8.56 1jiwP1 HIS 110 HA -0.12 0.16 0.97 -0.75 4.63 4.88 1jiwP1 HIS 110 HB2 -0.11 0.01 0.10 -0.04 3.26 3.22 1jiwP1 HIS 110 HB3 -0.05 -0.01 -0.03 -0.04 3.20 3.06 1jiwP1 HIS 110 HD2 -0.02 0.10 0.05 -0.04 6.97 7.06 1jiwP1 HIS 110 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.59 1jiwP1 PHE 111 H 0.12 0.17 0.08 -0.55 8.34 8.15 1jiwP1 PHE 111 HA 0.04 0.40 0.83 -0.75 4.62 5.13 1jiwP1 PHE 111 HB2 0.10 -0.04 0.07 -0.04 3.15 3.24 1jiwP1 PHE 111 HB3 0.23 -0.04 -0.06 -0.04 3.06 3.15 1jiwP1 PHE 111 HD2 0.02 0.07 -0.10 -0.04 7.28 7.22 1jiwP1 PHE 111 HE2 -0.05 0.04 -0.07 -0.04 7.38 7.26 1jiwP1 PHE 111 HZ -0.11 0.04 -0.11 -0.04 7.32 7.10 1jiwP1 VAL 112 H 0.21 0.60 0.35 -0.55 8.24 8.86 1jiwP1 VAL 112 HA 0.06 0.15 0.95 -0.75 4.13 4.54 1jiwP1 VAL 112 HB -0.03 -0.07 -0.04 -0.04 2.12 1.94 1jiwP1 VAL 112 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.71 1jiwP1 VAL 112 HG23 0.00 0.04 -0.26 -0.04 0.95 0.69 1jiwP1 ASP 113 H -0.08 0.18 0.13 -0.55 8.40 8.08 1jiwP1 ASP 113 HA -1.34 0.08 0.59 -0.75 4.63 3.21 1jiwP1 ASP 113 HB2 -0.03 0.04 0.14 -0.04 2.71 2.83 1jiwP1 ASP 113 HB3 -0.10 0.02 0.19 -0.04 2.70 2.77 1jiwP1 ALA 114 H -0.57 0.72 0.45 -0.55 8.40 8.46 1jiwP1 ALA 114 HA -0.14 0.18 0.78 -0.75 4.34 4.41 1jiwP1 ALA 114 HB3 -0.14 -0.00 -0.12 -0.04 1.41 1.10 1jiwP1 GLY 115 H -0.16 0.01 -0.09 -0.55 8.43 7.64 1jiwP1 GLY 115 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1jiwP1 GLY 115 HA3 -0.01 0.09 0.41 -0.51 4.01 3.98 1jiwP1 GLN 116 H 0.04 0.18 0.21 -0.55 8.47 8.35 1jiwP1 GLN 116 HA 0.13 0.16 0.96 -0.75 4.36 4.85 1jiwP1 GLN 116 HB2 0.05 -0.02 0.17 -0.04 2.15 2.31 1jiwP1 GLN 116 HB3 0.09 0.08 0.09 -0.04 2.02 2.24 1jiwP1 GLN 116 HG2 0.06 -0.09 0.05 -0.04 2.40 2.38 1jiwP1 GLN 116 HG3 0.05 0.02 0.04 -0.04 2.39 2.46 1jiwP1 GLN 116 HE21 0.11 0.02 -0.07 -0.04 6.97 6.99 1jiwP1 GLN 116 HE22 0.10 -0.06 -0.11 -0.04 7.69 7.58 1jiwP1 GLY 117 H 0.07 0.56 0.07 -0.55 8.43 8.59 1jiwP1 GLY 117 HA2 0.03 -0.06 0.32 -0.51 4.01 3.80 1jiwP1 GLY 117 HA3 0.01 0.20 0.79 -0.51 4.01 4.50 1jiwP1 ASP 118 H 0.00 0.20 0.04 -0.55 8.40 8.09 1jiwP1 ASP 118 HA -0.01 0.22 0.80 -0.75 4.63 4.89 1jiwP1 ASP 118 HB2 0.01 -0.06 -0.05 -0.04 2.71 2.57 1jiwP1 ASP 118 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 1jiwP1 GLN 119 H -0.03 0.10 -0.32 -0.55 8.47 7.68 1jiwP1 GLN 119 HA -0.01 0.23 0.72 -0.75 4.36 4.54 1jiwP1 GLN 119 HB2 -0.04 0.07 -0.06 -0.04 2.15 2.08 1jiwP1 GLN 119 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1jiwP1 GLN 119 HG2 -0.01 0.04 -0.09 -0.04 2.40 2.30 1jiwP1 GLN 119 HG3 -0.01 -0.15 -0.11 -0.04 2.39 2.08 1jiwP1 GLN 119 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1jiwP1 GLN 119 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1jiwP1 GLY 120 H -0.05 -0.03 -0.29 -0.55 8.43 7.51 1jiwP1 GLY 120 HA2 -0.06 -0.02 0.16 -0.51 4.01 3.58 1jiwP1 GLY 120 HA3 -0.07 -0.00 -0.03 -0.51 4.01 3.40 1jiwP1 ASP 121 H -0.04 0.04 0.12 -0.55 8.40 7.98 1jiwP1 ASP 121 HA 0.11 0.08 0.43 -0.75 4.63 4.49 1jiwP1 ASP 121 HB2 -0.21 0.05 0.23 -0.04 2.71 2.74 1jiwP1 ASP 121 HB3 -0.21 0.04 0.09 -0.04 2.70 2.58 1jiwP1 LEU 122 H -0.02 0.34 0.06 -0.55 8.37 8.19 1jiwP1 LEU 122 HA -0.02 0.33 0.95 -0.75 4.35 4.85 1jiwP1 LEU 122 HB2 -0.01 -0.17 0.11 -0.04 1.64 1.52 1jiwP1 LEU 122 HB3 -0.22 0.08 0.08 -0.04 1.64 1.53 1jiwP1 LEU 122 HG -0.11 -0.04 -0.12 -0.04 1.64 1.33 1jiwP1 LEU 122 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1jiwP1 LEU 122 HD23 0.05 0.05 -0.10 -0.04 0.89 0.86 1jiwP1 THR 123 H -0.26 0.55 0.17 -0.55 8.28 8.20 1jiwP1 THR 123 HA -0.17 0.26 1.11 -0.75 4.39 4.83 1jiwP1 THR 123 HB -0.15 -0.10 0.09 -0.04 4.32 4.11 1jiwP1 THR 123 HG23 -0.06 0.01 -0.28 -0.04 1.22 0.85 1jiwP1 PHE 124 H -0.15 0.29 0.47 -0.55 8.34 8.39 1jiwP1 PHE 124 HA -0.44 0.38 1.13 -0.75 4.62 4.93 1jiwP1 PHE 124 HB2 -0.71 -0.09 0.14 -0.04 3.15 2.45 1jiwP1 PHE 124 HB3 -1.70 -0.02 0.05 -0.04 3.06 1.35 1jiwP1 PHE 124 HD2 -0.39 0.06 -0.07 -0.04 7.28 6.83 1jiwP1 PHE 124 HE2 -0.14 -0.01 -0.12 -0.04 7.38 7.07 1jiwP1 PHE 124 HZ -0.20 0.02 -0.11 -0.04 7.32 6.99 1jiwP1 GLY 125 H -0.27 0.47 0.39 -0.55 8.43 8.47 1jiwP1 GLY 125 HA2 0.00 0.06 0.66 -0.51 4.01 4.22 1jiwP1 GLY 125 HA3 -0.50 0.03 0.34 -0.51 4.01 3.36 1jiwP1 ASN 126 H 0.04 0.52 0.32 -0.55 8.53 8.86 1jiwP1 ASN 126 HA 0.58 0.18 1.11 -0.75 4.76 5.88 1jiwP1 ASN 126 HB2 0.02 -0.00 0.07 -0.04 2.88 2.93 1jiwP1 ASN 126 HB3 0.13 0.07 0.07 -0.04 2.79 3.02 1jiwP1 ASN 126 HD21 -0.14 -0.16 -0.20 -0.04 7.03 6.49 1jiwP1 ASN 126 HD22 -0.02 0.08 -0.39 -0.04 7.74 7.37 1jiwP1 PHE 127 H 0.36 0.59 0.30 -0.55 8.34 9.05 1jiwP1 PHE 127 HA 0.42 0.29 0.75 -0.75 4.62 5.33 1jiwP1 PHE 127 HB2 0.23 0.21 0.07 -0.04 3.15 3.62 1jiwP1 PHE 127 HB3 0.46 -0.03 -0.24 -0.04 3.06 3.22 1jiwP1 PHE 127 HD2 0.30 0.04 -0.25 -0.04 7.28 7.33 1jiwP1 PHE 127 HE2 0.14 0.01 -0.48 -0.04 7.38 7.01 1jiwP1 PHE 127 HZ 0.30 -0.05 -0.32 -0.04 7.32 7.21 1jiwP1 SER 128 H 0.31 0.25 0.28 -0.55 8.46 8.76 1jiwP1 SER 128 HA -0.05 0.23 1.11 -0.75 4.49 5.02 1jiwP1 SER 128 HB2 0.06 -0.08 0.25 -0.04 3.95 4.14 1jiwP1 SER 128 HB3 0.10 0.13 0.15 -0.04 3.93 4.27 1jiwP1 SER 129 H 0.27 0.51 -0.04 -0.55 8.46 8.65 1jiwP1 SER 129 HA 0.09 0.10 0.85 -0.75 4.49 4.78 1jiwP1 SER 129 HB2 0.14 -0.10 -0.37 -0.04 3.95 3.57 1jiwP1 SER 129 HB3 0.10 0.14 -0.08 -0.04 3.93 4.05 1jiwP1 SER 130 H 0.06 0.14 0.03 -0.55 8.46 8.15 1jiwP1 SER 130 HA 0.28 0.04 0.24 -0.75 4.49 4.30 1jiwP1 SER 130 HB2 0.00 0.04 0.03 -0.04 3.95 3.99 1jiwP1 SER 130 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1jiwP1 VAL 131 H 0.29 0.09 0.09 -0.55 8.24 8.16 1jiwP1 VAL 131 HA 0.07 0.25 0.82 -0.75 4.13 4.52 1jiwP1 VAL 131 HB -0.05 0.02 0.13 -0.04 2.12 2.17 1jiwP1 VAL 131 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.85 1jiwP1 VAL 131 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.76 1jiwP1 GLY 132 H 0.09 0.02 -0.17 -0.55 8.43 7.82 1jiwP1 GLY 132 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 1jiwP1 GLY 132 HA3 0.06 0.39 0.86 -0.51 4.01 4.81 1jiwP1 GLY 133 H 0.13 0.04 -0.10 -0.55 8.43 7.96 1jiwP1 GLY 133 HA2 -0.03 0.23 0.82 -0.51 4.01 4.51 1jiwP1 GLY 133 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 1jiwP1 ALA 134 H -0.03 0.18 0.17 -0.55 8.40 8.17 1jiwP1 ALA 134 HA -0.19 0.11 0.61 -0.75 4.34 4.13 1jiwP1 ALA 134 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1jiwP1 ALA 135 H 0.14 0.22 0.01 -0.55 8.40 8.23 1jiwP1 ALA 135 HA 0.29 0.07 0.45 -0.75 4.34 4.39 1jiwP1 ALA 135 HB3 -0.12 0.07 0.07 -0.04 1.41 1.39 1jiwP1 PHE 136 H -0.33 0.65 0.38 -0.55 8.34 8.49 1jiwP1 PHE 136 HA 0.01 0.09 0.51 -0.75 4.62 4.48 1jiwP1 PHE 136 HB2 -0.17 0.06 0.13 -0.04 3.15 3.12 1jiwP1 PHE 136 HB3 -0.01 0.05 -0.13 -0.04 3.06 2.94 1jiwP1 PHE 136 HD2 -0.29 0.01 -0.35 -0.04 7.28 6.61 1jiwP1 PHE 136 HE2 -0.56 0.02 -0.21 -0.04 7.38 6.59 1jiwP1 PHE 136 HZ -0.45 -0.00 -0.18 -0.04 7.32 6.65 1jiwP1 ALA 137 H -0.04 0.32 0.25 -0.55 8.40 8.38 1jiwP1 ALA 137 HA -0.22 0.21 0.70 -0.75 4.34 4.28 1jiwP1 ALA 137 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1jiwP1 PHE 138 H 0.03 0.48 0.21 -0.55 8.34 8.51 1jiwP1 PHE 138 HA -0.09 0.11 1.00 -0.75 4.62 4.89 1jiwP1 PHE 138 HB2 -0.08 0.06 0.02 -0.04 3.15 3.11 1jiwP1 PHE 138 HB3 -0.11 0.03 -0.03 -0.04 3.06 2.90 1jiwP1 PHE 138 HD2 -0.08 0.09 -0.00 -0.04 7.28 7.24 1jiwP1 PHE 138 HE2 -0.24 -0.04 -0.12 -0.04 7.38 6.94 1jiwP1 PHE 138 HZ -0.51 -0.04 -0.15 -0.04 7.32 6.58 1jiwP1 LEU 139 H 0.01 0.05 0.10 -0.55 8.37 7.99 1jiwP1 LEU 139 HA 0.00 0.46 0.38 -0.75 4.35 4.44 1jiwP1 LEU 139 HB2 -0.06 -0.12 0.03 -0.04 1.64 1.45 1jiwP1 LEU 139 HB3 -0.06 0.06 0.00 -0.04 1.64 1.60 1jiwP1 LEU 139 HG -0.12 -0.08 0.01 -0.04 1.64 1.41 1jiwP1 LEU 139 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 1jiwP1 LEU 139 HD23 0.00 0.08 -0.20 -0.04 0.89 0.73 1jiwP1 PRO 140 HA -0.42 0.05 0.46 -0.51 4.44 4.02 1jiwP1 PRO 140 HB2 -0.94 0.06 -0.06 -0.04 2.28 1.30 1jiwP1 PRO 140 HB3 -1.07 0.15 0.04 -0.04 2.02 1.09 1jiwP1 PRO 140 HG2 -0.17 -0.09 -0.30 -0.04 2.03 1.43 1jiwP1 PRO 140 HG3 -0.03 0.12 -0.42 -0.04 2.03 1.66 1jiwP1 PRO 140 HD2 -0.04 0.04 0.03 -0.04 3.68 3.66 1jiwP1 PRO 140 HD3 0.03 0.32 -0.13 -0.04 3.65 3.83 1jiwP1 ASP 141 H -0.15 0.06 -0.72 -0.55 8.40 7.05 1jiwP1 ASP 141 HA -0.18 0.25 0.88 -0.75 4.63 4.83 1jiwP1 ASP 141 HB2 -0.10 0.01 0.14 -0.04 2.71 2.72 1jiwP1 ASP 141 HB3 -0.11 0.01 -0.00 -0.04 2.70 2.55 1jiwP1 VAL 142 H -0.17 0.21 -0.18 -0.55 8.24 7.55 1jiwP1 VAL 142 HA -0.13 0.14 0.63 -0.75 4.13 4.02 1jiwP1 VAL 142 HB -0.26 -0.01 0.08 -0.04 2.12 1.89 1jiwP1 VAL 142 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.84 1jiwP1 VAL 142 HG23 -0.22 0.06 -0.22 -0.04 0.95 0.54 1jiwP1 PRO 143 HA -0.12 0.14 0.50 -0.51 4.44 4.44 1jiwP1 PRO 143 HB2 -0.08 -0.10 0.07 -0.04 2.28 2.13 1jiwP1 PRO 143 HB3 -0.07 0.10 0.14 -0.04 2.02 2.14 1jiwP1 PRO 143 HG2 -0.18 -0.07 0.06 -0.04 2.03 1.79 1jiwP1 PRO 143 HG3 -0.07 0.12 0.09 -0.04 2.03 2.13 1jiwP1 PRO 143 HD2 -0.18 0.09 0.22 -0.04 3.68 3.76 1jiwP1 PRO 143 HD3 -0.11 0.19 0.18 -0.04 3.65 3.87 1jiwP1 ASP 144 H -0.10 0.17 0.18 -0.55 8.40 8.11 1jiwP1 ASP 144 HA -0.12 0.15 0.39 -0.75 4.63 4.29 1jiwP1 ASP 144 HB2 -0.06 -0.05 0.09 -0.04 2.71 2.65 1jiwP1 ASP 144 HB3 -0.05 0.06 0.07 -0.04 2.70 2.73 1jiwP1 ALA 145 H -0.15 0.03 -0.44 -0.55 8.40 7.29 1jiwP1 ALA 145 HA -0.19 0.08 0.41 -0.75 4.34 3.89 1jiwP1 ALA 145 HB3 -0.41 -0.01 0.00 -0.04 1.41 0.95 1jiwP1 LEU 146 H -0.30 0.49 -0.32 -0.55 8.37 7.70 1jiwP1 LEU 146 HA -0.45 0.12 0.87 -0.75 4.35 4.13 1jiwP1 LEU 146 HB2 -0.64 0.07 -0.05 -0.04 1.64 0.98 1jiwP1 LEU 146 HB3 -1.68 -0.05 -0.03 -0.04 1.64 -0.16 1jiwP1 LEU 146 HG -0.56 -0.10 -0.33 -0.04 1.64 0.60 1jiwP1 LEU 146 HD13 -0.68 0.01 -0.08 -0.04 0.93 0.13 1jiwP1 LEU 146 HD23 -1.10 0.03 -0.12 -0.04 0.89 -0.35 1jiwP1 LYS 147 H -0.21 0.20 -0.03 -0.55 8.42 7.83 1jiwP1 LYS 147 HA -0.11 0.00 0.29 -0.75 4.32 3.74 1jiwP1 LYS 147 HB2 -0.22 0.07 -0.12 -0.04 1.87 1.57 1jiwP1 LYS 147 HB3 -0.11 0.01 0.06 -0.04 1.79 1.71 1jiwP1 LYS 147 HG2 -0.36 0.07 -0.11 -0.04 1.46 1.02 1jiwP1 LYS 147 HG3 -0.50 -0.04 0.03 -0.04 1.46 0.91 1jiwP1 LYS 147 HD2 -0.39 0.03 -0.02 -0.04 1.69 1.27 1jiwP1 LYS 147 HD3 -0.34 -0.06 0.00 -0.04 1.68 1.24 1jiwP1 LYS 147 HE2 -3.18 -0.03 0.04 -0.04 2.99 -0.23 1jiwP1 LYS 147 HE3 -1.13 0.21 0.11 -0.04 2.99 2.13 1jiwP1 GLY 148 H 0.08 0.19 0.15 -0.55 8.43 8.30 1jiwP1 GLY 148 HA2 0.28 0.00 0.42 -0.51 4.01 4.20 1jiwP1 GLY 148 HA3 0.25 0.45 0.65 -0.51 4.01 4.85 1jiwP1 GLN 149 H 0.12 0.37 -0.24 -0.55 8.47 8.17 1jiwP1 GLN 149 HA -0.17 0.13 0.84 -0.75 4.36 4.40 1jiwP1 GLN 149 HB2 0.39 0.08 0.07 -0.04 2.15 2.65 1jiwP1 GLN 149 HB3 0.26 -0.10 -0.09 -0.04 2.02 2.04 1jiwP1 GLN 149 HG2 0.04 -0.08 -0.13 -0.04 2.40 2.20 1jiwP1 GLN 149 HG3 0.05 0.27 -0.28 -0.04 2.39 2.39 1jiwP1 GLN 149 HE21 0.05 -0.08 0.07 -0.04 6.97 6.96 1jiwP1 GLN 149 HE22 -0.03 0.11 -0.26 -0.04 7.69 7.46 1jiwP1 SER 150 H -0.48 0.55 0.40 -0.55 8.46 8.38 1jiwP1 SER 150 HA -0.24 0.19 1.00 -0.75 4.49 4.68 1jiwP1 SER 150 HB2 -0.16 -0.04 0.04 -0.04 3.95 3.74 1jiwP1 SER 150 HB3 -0.18 0.07 -0.11 -0.04 3.93 3.66 1jiwP1 TRP 151 H -0.51 0.78 0.39 -0.55 7.97 8.08 1jiwP1 TRP 151 HA 0.09 0.29 1.06 -0.75 4.62 5.30 1jiwP1 TRP 151 HB2 -1.88 -0.03 -0.02 -0.04 3.23 1.26 1jiwP1 TRP 151 HB3 -0.50 -0.02 -0.15 -0.04 3.23 2.52 1jiwP1 TRP 151 HD1 -0.13 0.04 -0.36 -0.04 7.22 6.73 1jiwP1 TRP 151 HE1 0.38 0.03 -0.19 -0.04 10.20 10.38 1jiwP1 TRP 151 HE3 0.43 0.01 -0.51 -0.04 7.59 7.48 1jiwP1 TRP 151 HZ2 0.36 -0.08 -0.10 -0.04 7.44 7.59 1jiwP1 TRP 151 HZ3 0.55 0.13 -0.16 -0.04 7.13 7.61 1jiwP1 TRP 151 HH2 0.38 -0.08 -0.09 -0.04 7.19 7.36 1jiwP1 TYR 152 H 0.77 0.56 0.41 -0.55 8.29 9.48 1jiwP1 TYR 152 HA 0.34 0.15 1.18 -0.75 4.56 5.48 1jiwP1 TYR 152 HB2 0.25 -0.02 0.08 -0.04 3.06 3.32 1jiwP1 TYR 152 HB3 0.13 0.03 0.02 -0.04 2.98 3.12 1jiwP1 TYR 152 HD2 0.27 0.10 -0.05 -0.04 7.15 7.43 1jiwP1 TYR 152 HE2 0.15 0.06 -0.25 -0.04 6.85 6.77 1jiwP1 LEU 153 H 0.13 0.61 0.27 -0.55 8.37 8.83 1jiwP1 LEU 153 HA -0.86 0.24 0.56 -0.75 4.35 3.55 1jiwP1 LEU 153 HB2 -0.40 -0.03 -0.06 -0.04 1.64 1.11 1jiwP1 LEU 153 HB3 -0.02 0.00 0.19 -0.04 1.64 1.77 1jiwP1 LEU 153 HG -0.05 -0.03 -0.32 -0.04 1.64 1.20 1jiwP1 LEU 153 HD13 -0.37 0.06 -0.29 -0.04 0.93 0.28 1jiwP1 LEU 153 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 1jiwP1 ILE 154 H -0.16 0.74 0.39 -0.55 8.25 8.67 1jiwP1 ILE 154 HA 0.03 0.15 0.83 -0.75 4.18 4.44 1jiwP1 ILE 154 HB 0.00 0.02 0.06 -0.04 1.89 1.92 1jiwP1 ILE 154 HG12 -0.03 -0.08 -0.09 -0.04 1.49 1.25 1jiwP1 ILE 154 HG13 0.03 0.05 -0.64 -0.04 1.21 0.60 1jiwP1 ILE 154 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1jiwP1 ILE 154 HD13 -0.08 0.00 -0.15 -0.04 0.88 0.60 1jiwP1 ASN 155 H 0.04 0.54 0.32 -0.55 8.53 8.88 1jiwP1 ASN 155 HA 0.02 0.14 0.48 -0.75 4.76 4.65 1jiwP1 ASN 155 HB2 0.03 -0.09 0.27 -0.04 2.88 3.04 1jiwP1 ASN 155 HB3 0.02 0.26 0.15 -0.04 2.79 3.18 1jiwP1 ASN 155 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.91 1jiwP1 ASN 155 HD22 -0.00 0.53 0.08 -0.04 7.74 8.31 1jiwP1 SER 156 H 0.03 0.20 0.16 -0.55 8.46 8.30 1jiwP1 SER 156 HA 0.01 0.10 0.36 -0.75 4.49 4.21 1jiwP1 SER 156 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 1jiwP1 SER 156 HB3 0.02 0.02 0.14 -0.04 3.93 4.06 1jiwP1 SER 157 H 0.05 0.00 -0.41 -0.55 8.46 7.55 1jiwP1 SER 157 HA 0.04 0.23 0.83 -0.75 4.49 4.84 1jiwP1 SER 157 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.95 1jiwP1 SER 157 HB3 0.05 0.03 0.08 -0.04 3.93 4.04 1jiwP1 TYR 158 H 0.10 0.33 -0.16 -0.55 8.29 8.01 1jiwP1 TYR 158 HA -0.01 0.12 0.83 -0.75 4.56 4.75 1jiwP1 TYR 158 HB2 -0.01 0.06 -0.21 -0.04 3.06 2.86 1jiwP1 TYR 158 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.94 1jiwP1 TYR 158 HD2 -0.01 0.16 0.01 -0.04 7.15 7.26 1jiwP1 TYR 158 HE2 0.02 0.08 0.03 -0.04 6.85 6.93 1jiwP1 SER 159 H -0.31 0.17 0.11 -0.55 8.46 7.89 1jiwP1 SER 159 HA -0.16 0.27 1.08 -0.75 4.49 4.92 1jiwP1 SER 159 HB2 -0.11 -0.02 0.15 -0.04 3.95 3.94 1jiwP1 SER 159 HB3 -0.08 0.11 -0.08 -0.04 3.93 3.84 1jiwP1 ALA 160 H -1.02 0.13 0.02 -0.55 8.40 6.99 1jiwP1 ALA 160 HA -0.20 0.08 0.37 -0.75 4.34 3.84 1jiwP1 ALA 160 HB3 -0.29 0.01 0.06 -0.04 1.41 1.15 1jiwP1 ASN 161 H -0.20 0.17 -0.35 -0.55 8.53 7.61 1jiwP1 ASN 161 HA -0.08 0.10 0.65 -0.75 4.76 4.68 1jiwP1 ASN 161 HB2 0.02 0.20 -0.04 -0.04 2.88 3.01 1jiwP1 ASN 161 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 1jiwP1 ASN 161 HD21 0.33 0.13 0.15 -0.04 7.03 7.59 1jiwP1 ASN 161 HD22 0.23 0.55 0.14 -0.04 7.74 8.63 1jiwP1 VAL 162 H -0.14 0.36 -0.29 -0.55 8.24 7.62 1jiwP1 VAL 162 HA -0.15 0.05 0.44 -0.75 4.13 3.71 1jiwP1 VAL 162 HB -0.10 0.11 0.14 -0.04 2.12 2.23 1jiwP1 VAL 162 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 1jiwP1 VAL 162 HG23 -0.09 -0.03 0.07 -0.04 0.95 0.87 1jiwP1 ASN 163 H -0.11 0.16 -0.24 -0.55 8.53 7.80 1jiwP1 ASN 163 HA -0.11 0.23 0.95 -0.75 4.76 5.07 1jiwP1 ASN 163 HB2 -0.07 -0.02 -0.12 -0.04 2.88 2.63 1jiwP1 ASN 163 HB3 -0.07 -0.03 0.11 -0.04 2.79 2.76 1jiwP1 ASN 163 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 1jiwP1 ASN 163 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.60 1jiwP1 PRO 164 HA -0.07 -0.13 0.39 -0.51 4.44 4.13 1jiwP1 PRO 164 HB2 -0.11 0.01 -0.13 -0.04 2.28 2.01 1jiwP1 PRO 164 HB3 -0.10 0.01 -0.36 -0.04 2.02 1.53 1jiwP1 PRO 164 HG2 -0.25 0.03 -0.06 -0.04 2.03 1.71 1jiwP1 PRO 164 HG3 -0.17 0.06 -0.12 -0.04 2.03 1.76 1jiwP1 PRO 164 HD2 -0.18 0.02 -0.11 -0.04 3.68 3.37 1jiwP1 PRO 164 HD3 -0.19 0.28 -0.73 -0.04 3.65 2.98 1jiwP1 ALA 165 H -0.02 0.11 0.22 -0.55 8.40 8.16 1jiwP1 ALA 165 HA -0.03 0.11 0.53 -0.75 4.34 4.20 1jiwP1 ALA 165 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.33 1jiwP1 ASN 166 H 0.00 0.15 0.12 -0.55 8.53 8.26 1jiwP1 ASN 166 HA 0.04 -0.02 0.42 -0.75 4.76 4.45 1jiwP1 ASN 166 HB2 0.03 -0.03 0.13 -0.04 2.88 2.96 1jiwP1 ASN 166 HB3 0.02 0.03 0.14 -0.04 2.79 2.93 1jiwP1 ASN 166 HD21 0.04 0.17 -0.09 -0.04 7.03 7.11 1jiwP1 ASN 166 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.64 1jiwP1 GLY 167 H 0.05 0.07 0.26 -0.55 8.43 8.27 1jiwP1 GLY 167 HA2 0.07 0.20 0.51 -0.51 4.01 4.28 1jiwP1 GLY 167 HA3 0.06 0.11 0.52 -0.51 4.01 4.19 1jiwP1 ASN 168 H 0.07 0.52 -0.15 -0.55 8.53 8.41 1jiwP1 ASN 168 HA 0.26 0.32 1.08 -0.75 4.76 5.67 1jiwP1 ASN 168 HB2 0.10 -0.08 0.22 -0.04 2.88 3.07 1jiwP1 ASN 168 HB3 0.07 0.12 0.04 -0.04 2.79 2.98 1jiwP1 ASN 168 HD21 -0.02 0.31 0.15 -0.04 7.03 7.43 1jiwP1 ASN 168 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 1jiwP1 TYR 169 H 0.16 0.21 0.19 -0.55 8.29 8.30 1jiwP1 TYR 169 HA -0.39 0.12 0.39 -0.75 4.56 3.93 1jiwP1 TYR 169 HB2 -0.47 0.07 0.14 -0.04 3.06 2.77 1jiwP1 TYR 169 HB3 -0.18 -0.02 0.08 -0.04 2.98 2.82 1jiwP1 TYR 169 HD2 -0.73 -0.01 -0.06 -0.04 7.15 6.31 1jiwP1 TYR 169 HE2 -0.13 0.02 -0.04 -0.04 6.85 6.65 1jiwP1 GLY 170 H 0.01 0.12 -0.09 -0.55 8.43 7.92 1jiwP1 GLY 170 HA2 -0.08 0.06 0.30 -0.51 4.01 3.78 1jiwP1 GLY 170 HA3 -0.06 0.21 0.28 -0.51 4.01 3.93 1jiwP1 ARG 171 H -0.03 0.10 -0.24 -0.55 8.46 7.73 1jiwP1 ARG 171 HA -0.05 0.07 0.41 -0.75 4.34 4.02 1jiwP1 ARG 171 HB2 -0.02 -0.14 -0.03 -0.04 1.90 1.67 1jiwP1 ARG 171 HB3 0.00 0.17 0.10 -0.04 1.80 2.03 1jiwP1 ARG 171 HG2 -0.00 -0.14 -0.11 -0.04 1.67 1.38 1jiwP1 ARG 171 HG3 -0.03 0.12 -0.22 -0.04 1.67 1.50 1jiwP1 ARG 171 HD2 -0.03 0.01 0.02 -0.04 3.22 3.17 1jiwP1 ARG 171 HD3 -0.03 -0.06 -0.11 -0.04 3.22 2.98 1jiwP1 GLN 172 H -0.06 0.37 -0.17 -0.55 8.47 8.06 1jiwP1 GLN 172 HA -0.02 0.13 0.40 -0.75 4.36 4.11 1jiwP1 GLN 172 HB2 0.05 0.05 -0.12 -0.04 2.15 2.09 1jiwP1 GLN 172 HB3 -0.19 -0.00 0.02 -0.04 2.02 1.81 1jiwP1 GLN 172 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.18 1jiwP1 GLN 172 HG3 0.04 0.08 0.02 -0.04 2.39 2.49 1jiwP1 GLN 172 HE21 0.25 -0.11 0.04 -0.04 6.97 7.11 1jiwP1 GLN 172 HE22 0.12 0.36 0.05 -0.04 7.69 8.17 1jiwP1 THR 173 H -0.24 0.52 -0.29 -0.55 8.28 7.72 1jiwP1 THR 173 HA -0.14 0.02 0.32 -0.75 4.39 3.84 1jiwP1 THR 173 HB -0.03 0.15 0.09 -0.04 4.32 4.49 1jiwP1 THR 173 HG23 0.13 -0.02 -0.16 -0.04 1.22 1.13 1jiwP1 LEU 174 H 0.06 0.37 -0.29 -0.55 8.37 7.96 1jiwP1 LEU 174 HA 0.42 0.00 0.34 -0.75 4.35 4.35 1jiwP1 LEU 174 HB2 0.04 0.18 0.14 -0.04 1.64 1.96 1jiwP1 LEU 174 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 1jiwP1 LEU 174 HG -0.08 0.09 0.03 -0.04 1.64 1.63 1jiwP1 LEU 174 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.59 1jiwP1 LEU 174 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.67 1jiwP1 THR 175 H 0.10 0.45 -0.13 -0.55 8.28 8.15 1jiwP1 THR 175 HA 0.35 0.01 0.31 -0.75 4.39 4.30 1jiwP1 THR 175 HB 0.04 0.08 0.04 -0.04 4.32 4.44 1jiwP1 THR 175 HG23 -0.23 -0.04 -0.18 -0.04 1.22 0.72 1jiwP1 HIS 176 H 0.24 0.71 -0.24 -0.55 8.41 8.58 1jiwP1 HIS 176 HA 0.16 -0.05 0.23 -0.75 4.63 4.23 1jiwP1 HIS 176 HB2 0.05 0.10 -0.01 -0.04 3.26 3.36 1jiwP1 HIS 176 HB3 0.05 0.03 0.12 -0.04 3.20 3.36 1jiwP1 HIS 176 HD2 0.08 -0.02 -0.58 -0.04 6.97 6.41 1jiwP1 HIS 176 HE1 0.27 0.09 -0.13 -0.04 7.75 7.94 1jiwP1 GLU 177 H 0.32 0.71 -0.04 -0.55 8.60 9.05 1jiwP1 GLU 177 HA 0.32 -0.00 0.30 -0.75 4.29 4.15 1jiwP1 GLU 177 HB2 0.28 0.07 0.03 -0.04 2.09 2.43 1jiwP1 GLU 177 HB3 0.04 -0.03 -0.07 -0.04 1.99 1.89 1jiwP1 GLU 177 HG2 0.15 0.23 0.02 -0.04 2.34 2.70 1jiwP1 GLU 177 HG3 -0.21 -0.04 -0.10 -0.04 2.34 1.94 1jiwP1 ILE 178 H 0.25 0.62 -0.29 -0.55 8.25 8.28 1jiwP1 ILE 178 HA 0.02 0.01 0.34 -0.75 4.18 3.80 1jiwP1 ILE 178 HB 0.34 0.12 0.03 -0.04 1.89 2.34 1jiwP1 ILE 178 HG12 0.24 -0.05 -0.05 -0.04 1.49 1.60 1jiwP1 ILE 178 HG13 0.36 0.09 0.02 -0.04 1.21 1.65 1jiwP1 ILE 178 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.58 1jiwP1 ILE 178 HD13 0.23 -0.05 -0.17 -0.04 0.88 0.84 1jiwP1 GLY 179 H 0.09 0.46 -0.38 -0.55 8.43 8.06 1jiwP1 GLY 179 HA2 -0.98 -0.03 0.32 -0.51 4.01 2.80 1jiwP1 GLY 179 HA3 -0.24 0.03 0.25 -0.51 4.01 3.55 1jiwP1 HIS 180 H -0.12 0.33 -0.32 -0.55 8.41 7.76 1jiwP1 HIS 180 HA -0.09 0.37 0.44 -0.75 4.63 4.59 1jiwP1 HIS 180 HB2 -0.01 0.16 0.05 -0.04 3.26 3.42 1jiwP1 HIS 180 HB3 -0.05 -0.08 -0.33 -0.04 3.20 2.69 1jiwP1 HIS 180 HD2 0.18 -0.11 -0.08 -0.04 6.97 6.92 1jiwP1 HIS 180 HE1 -0.54 -0.16 -0.06 -0.04 7.75 6.95 1jiwP1 THR 181 H 0.06 0.38 -0.16 -0.55 8.28 8.01 1jiwP1 THR 181 HA 0.12 0.28 0.36 -0.75 4.39 4.40 1jiwP1 THR 181 HB 0.16 -0.09 0.08 -0.04 4.32 4.43 1jiwP1 THR 181 HG23 -0.03 0.06 -0.11 -0.04 1.22 1.10 1jiwP1 LEU 182 H -0.04 0.32 -0.61 -0.55 8.37 7.49 1jiwP1 LEU 182 HA 0.36 0.07 0.65 -0.75 4.35 4.68 1jiwP1 LEU 182 HB2 -0.28 0.08 0.03 -0.04 1.64 1.42 1jiwP1 LEU 182 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 1jiwP1 LEU 182 HG -0.22 0.26 -0.08 -0.04 1.64 1.55 1jiwP1 LEU 182 HD13 -0.50 -0.04 -0.11 -0.04 0.93 0.23 1jiwP1 LEU 182 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1jiwP1 GLY 183 H 0.04 0.44 -0.13 -0.55 8.43 8.24 1jiwP1 GLY 183 HA2 0.01 -0.11 0.17 -0.51 4.01 3.57 1jiwP1 GLY 183 HA3 0.05 0.25 0.89 -0.51 4.01 4.68 1jiwP1 LEU 184 H -0.07 0.45 0.16 -0.55 8.37 8.37 1jiwP1 LEU 184 HA -0.02 0.21 0.76 -0.75 4.35 4.54 1jiwP1 LEU 184 HB2 -0.14 -0.07 -0.16 -0.04 1.64 1.22 1jiwP1 LEU 184 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 1jiwP1 LEU 184 HG -0.23 0.08 -0.07 -0.04 1.64 1.38 1jiwP1 LEU 184 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 1jiwP1 LEU 184 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.57 1jiwP1 SER 185 H 0.00 0.52 0.28 -0.55 8.46 8.72 1jiwP1 SER 185 HA 0.04 0.09 0.81 -0.75 4.49 4.67 1jiwP1 SER 185 HB2 -0.02 0.16 0.11 -0.04 3.95 4.17 1jiwP1 SER 185 HB3 -0.08 -0.04 0.16 -0.04 3.93 3.92 1jiwP1 HIS 186 H -0.20 0.08 0.17 -0.55 8.41 7.91 1jiwP1 HIS 186 HA -0.03 0.15 0.44 -0.75 4.63 4.43 1jiwP1 HIS 186 HB2 -0.49 0.21 0.20 -0.04 3.26 3.15 1jiwP1 HIS 186 HB3 -0.50 -0.15 0.11 -0.04 3.20 2.62 1jiwP1 HIS 186 HD2 0.13 0.09 -0.01 -0.04 6.97 7.14 1jiwP1 HIS 186 HE1 0.16 -0.11 0.13 -0.04 7.75 7.88 1jiwP1 PRO 187 HA 0.19 0.16 0.32 -0.51 4.44 4.59 1jiwP1 PRO 187 HB2 0.11 -0.06 -0.04 -0.04 2.28 2.25 1jiwP1 PRO 187 HB3 0.36 0.02 0.03 -0.04 2.02 2.38 1jiwP1 PRO 187 HG2 0.17 -0.09 -0.09 -0.04 2.03 1.98 1jiwP1 PRO 187 HG3 0.19 0.09 -0.08 -0.04 2.03 2.19 1jiwP1 PRO 187 HD2 0.17 -0.01 -0.04 -0.04 3.68 3.77 1jiwP1 PRO 187 HD3 0.14 0.17 -0.21 -0.04 3.65 3.71 1jiwP1 GLY 188 H -0.19 0.08 -0.44 -0.55 8.43 7.34 1jiwP1 GLY 188 HA2 0.04 0.22 0.75 -0.51 4.01 4.50 1jiwP1 GLY 188 HA3 0.16 -0.06 0.22 -0.51 4.01 3.83 1jiwP1 ASP 189 H 0.02 0.22 0.08 -0.55 8.40 8.17 1jiwP1 ASP 189 HA -0.17 0.16 0.82 -0.75 4.63 4.69 1jiwP1 ASP 189 HB2 0.04 0.02 0.20 -0.04 2.71 2.93 1jiwP1 ASP 189 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 1jiwP1 TYR 190 H -0.30 0.44 0.21 -0.55 8.29 8.08 1jiwP1 TYR 190 HA 0.09 0.11 0.46 -0.75 4.56 4.46 1jiwP1 TYR 190 HB2 0.13 -0.03 -0.06 -0.04 3.06 3.07 1jiwP1 TYR 190 HB3 0.18 0.13 -0.02 -0.04 2.98 3.23 1jiwP1 TYR 190 HD2 -0.56 0.10 -0.45 -0.04 7.15 6.20 1jiwP1 TYR 190 HE2 -0.62 0.02 -0.13 -0.04 6.85 6.08 1jiwP1 ASN 191 H 0.28 0.34 0.14 -0.55 8.53 8.75 1jiwP1 ASN 191 HA 0.35 0.10 0.74 -0.75 4.76 5.20 1jiwP1 ASN 191 HB2 0.12 0.06 -0.15 -0.04 2.88 2.87 1jiwP1 ASN 191 HB3 0.13 -0.01 0.03 -0.04 2.79 2.90 1jiwP1 ASN 191 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1jiwP1 ASN 191 HD22 0.06 -0.04 -0.06 -0.04 7.74 7.66 1jiwP1 ALA 192 H 0.45 0.14 0.10 -0.55 8.40 8.54 1jiwP1 ALA 192 HA 0.19 0.03 0.38 -0.75 4.34 4.19 1jiwP1 ALA 192 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1jiwP1 GLY 193 H 0.09 0.12 0.17 -0.55 8.43 8.26 1jiwP1 GLY 193 HA2 0.06 0.00 0.43 -0.51 4.01 3.98 1jiwP1 GLY 193 HA3 0.06 0.03 0.59 -0.51 4.01 4.18 1jiwP1 GLU 194 H 0.13 0.40 -0.58 -0.55 8.60 8.00 1jiwP1 GLU 194 HA 0.07 0.07 0.75 -0.75 4.29 4.42 1jiwP1 GLU 194 HB2 0.08 0.02 -0.05 -0.04 2.09 2.10 1jiwP1 GLU 194 HB3 0.12 0.04 0.15 -0.04 1.99 2.26 1jiwP1 GLU 194 HG2 0.08 -0.04 -0.12 -0.04 2.34 2.22 1jiwP1 GLU 194 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.33 1jiwP1 GLY 195 H 0.06 0.20 0.14 -0.55 8.43 8.28 1jiwP1 GLY 195 HA2 0.05 0.01 0.31 -0.51 4.01 3.87 1jiwP1 GLY 195 HA3 0.07 0.07 0.58 -0.51 4.01 4.22 1jiwP1 ASP 196 H 0.07 0.11 -0.00 -0.55 8.40 8.04 1jiwP1 ASP 196 HA 0.10 0.18 0.74 -0.75 4.63 4.90 1jiwP1 ASP 196 HB2 0.05 -0.04 0.09 -0.04 2.71 2.76 1jiwP1 ASP 196 HB3 0.05 -0.00 0.12 -0.04 2.70 2.82 1jiwP1 PRO 197 HA 0.12 0.02 0.46 -0.51 4.44 4.53 1jiwP1 PRO 197 HB2 0.45 0.01 -0.09 -0.04 2.28 2.61 1jiwP1 PRO 197 HB3 0.29 0.08 0.11 -0.04 2.02 2.46 1jiwP1 PRO 197 HG2 0.38 -0.03 -0.06 -0.04 2.03 2.28 1jiwP1 PRO 197 HG3 0.34 0.02 -0.10 -0.04 2.03 2.26 1jiwP1 PRO 197 HD2 0.17 0.11 -0.18 -0.04 3.68 3.74 1jiwP1 PRO 197 HD3 0.18 0.38 -0.16 -0.04 3.65 4.01 1jiwP1 THR 198 H -0.11 0.19 0.23 -0.55 8.28 8.04 1jiwP1 THR 198 HA -0.45 0.23 0.78 -0.75 4.39 4.19 1jiwP1 THR 198 HB -0.24 -0.08 0.18 -0.04 4.32 4.14 1jiwP1 THR 198 HG23 -0.04 0.09 -0.14 -0.04 1.22 1.08 1jiwP1 TYR 199 H -0.79 0.19 0.15 -0.55 8.29 7.29 1jiwP1 TYR 199 HA -2.25 0.09 0.40 -0.75 4.56 2.03 1jiwP1 TYR 199 HB2 -0.63 -0.06 0.14 -0.04 3.06 2.48 1jiwP1 TYR 199 HB3 -0.41 -0.00 0.12 -0.04 2.98 2.65 1jiwP1 TYR 199 HD2 -0.22 -0.03 0.01 -0.04 7.15 6.86 1jiwP1 TYR 199 HE2 0.02 0.08 -0.02 -0.04 6.85 6.89 1jiwP1 ALA 200 H -0.31 -0.00 -0.32 -0.55 8.40 7.22 1jiwP1 ALA 200 HA -0.19 0.18 0.39 -0.75 4.34 3.96 1jiwP1 ALA 200 HB3 -0.12 -0.00 0.04 -0.04 1.41 1.29 1jiwP1 ASP 201 H -0.30 0.37 -0.43 -0.55 8.40 7.50 1jiwP1 ASP 201 HA -0.01 0.15 0.58 -0.75 4.63 4.61 1jiwP1 ASP 201 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 1jiwP1 ASP 201 HB3 0.12 0.06 0.14 -0.04 2.70 2.98 1jiwP1 ALA 202 H -0.36 0.40 -0.44 -0.55 8.40 7.45 1jiwP1 ALA 202 HA 0.10 -0.09 0.38 -0.75 4.34 3.98 1jiwP1 ALA 202 HB3 -0.65 -0.01 0.07 -0.04 1.41 0.78 1jiwP1 THR 203 H -0.05 0.04 0.15 -0.55 8.28 7.87 1jiwP1 THR 203 HA -0.03 0.17 0.62 -0.75 4.39 4.40 1jiwP1 THR 203 HB 0.18 0.05 0.16 -0.04 4.32 4.66 1jiwP1 THR 203 HG23 0.09 -0.01 -0.03 -0.04 1.22 1.24 1jiwP1 TYR 204 H -0.38 0.06 0.04 -0.55 8.29 7.46 1jiwP1 TYR 204 HA -0.36 0.35 0.78 -0.75 4.56 4.58 1jiwP1 TYR 204 HB2 -0.72 -0.09 0.05 -0.04 3.06 2.26 1jiwP1 TYR 204 HB3 -1.66 0.11 -0.19 -0.04 2.98 1.20 1jiwP1 TYR 204 HD2 -0.19 -0.10 -0.10 -0.04 7.15 6.72 1jiwP1 TYR 204 HE2 0.04 0.14 -0.11 -0.04 6.85 6.88 1jiwP1 ALA 205 H 0.02 0.65 0.15 -0.55 8.40 8.68 1jiwP1 ALA 205 HA 0.08 0.15 0.31 -0.75 4.34 4.12 1jiwP1 ALA 205 HB3 0.16 0.03 0.01 -0.04 1.41 1.57 1jiwP1 GLU 206 H 0.15 0.03 -0.17 -0.55 8.60 8.07 1jiwP1 GLU 206 HA 0.19 0.16 0.41 -0.75 4.29 4.29 1jiwP1 GLU 206 HB2 0.29 -0.02 0.02 -0.04 2.09 2.34 1jiwP1 GLU 206 HB3 -0.27 -0.03 0.14 -0.04 1.99 1.78 1jiwP1 GLU 206 HG2 -0.24 0.09 0.03 -0.04 2.34 2.17 1jiwP1 GLU 206 HG3 -0.10 0.09 -0.03 -0.04 2.34 2.26 1jiwP1 ASP 207 H -0.29 0.44 -0.81 -0.55 8.40 7.19 1jiwP1 ASP 207 HA -0.11 0.06 0.58 -0.75 4.63 4.40 1jiwP1 ASP 207 HB2 -0.86 -0.02 0.02 -0.04 2.71 1.81 1jiwP1 ASP 207 HB3 -0.14 0.17 0.17 -0.04 2.70 2.85 1jiwP1 THR 208 H 0.24 0.48 0.04 -0.55 8.28 8.50 1jiwP1 THR 208 HA 0.25 0.16 0.56 -0.75 4.39 4.62 1jiwP1 THR 208 HB 0.06 0.09 -0.23 -0.04 4.32 4.20 1jiwP1 THR 208 HG23 0.12 0.01 -0.33 -0.04 1.22 0.98 1jiwP1 ARG 209 H 0.10 0.66 0.05 -0.55 8.46 8.73 1jiwP1 ARG 209 HA 0.15 0.26 0.58 -0.75 4.34 4.57 1jiwP1 ARG 209 HB2 0.19 -0.04 0.12 -0.04 1.90 2.13 1jiwP1 ARG 209 HB3 0.16 0.19 -0.02 -0.04 1.80 2.08 1jiwP1 ARG 209 HG2 0.11 0.17 -0.05 -0.04 1.67 1.87 1jiwP1 ARG 209 HG3 0.09 -0.13 -0.05 -0.04 1.67 1.54 1jiwP1 ARG 209 HD2 0.30 -0.07 -0.06 -0.04 3.22 3.35 1jiwP1 ARG 209 HD3 0.39 -0.03 -0.01 -0.04 3.22 3.53 1jiwP1 ALA 210 H 0.03 0.09 -0.78 -0.55 8.40 7.20 1jiwP1 ALA 210 HA 0.22 0.18 0.67 -0.75 4.34 4.65 1jiwP1 ALA 210 HB3 -0.35 0.02 0.02 -0.04 1.41 1.05 1jiwP1 TYR 211 H 0.14 0.28 0.05 -0.55 8.29 8.21 1jiwP1 TYR 211 HA 0.10 0.15 0.97 -0.75 4.56 5.02 1jiwP1 TYR 211 HB2 0.14 0.24 0.19 -0.04 3.06 3.59 1jiwP1 TYR 211 HB3 0.15 -0.12 0.09 -0.04 2.98 3.06 1jiwP1 TYR 211 HD2 0.10 -0.05 0.02 -0.04 7.15 7.18 1jiwP1 TYR 211 HE2 0.07 0.06 -0.03 -0.04 6.85 6.90 1jiwP1 SER 212 H 0.20 0.40 0.23 -0.55 8.46 8.75 1jiwP1 SER 212 HA 0.15 -0.01 0.68 -0.75 4.49 4.55 1jiwP1 SER 212 HB2 0.21 0.10 -0.16 -0.04 3.95 4.07 1jiwP1 SER 212 HB3 0.20 0.05 0.02 -0.04 3.93 4.15 1jiwP1 VAL 213 H 0.10 0.13 0.07 -0.55 8.24 8.00 1jiwP1 VAL 213 HA 0.14 0.13 0.43 -0.75 4.13 4.07 1jiwP1 VAL 213 HB 0.12 0.09 -0.01 -0.04 2.12 2.27 1jiwP1 VAL 213 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1jiwP1 VAL 213 HG23 0.12 -0.01 -0.24 -0.04 0.95 0.79 1jiwP1 MET 214 H 0.13 -0.09 -0.46 -0.55 8.47 7.50 1jiwP1 MET 214 HA -0.24 0.16 0.42 -0.75 4.52 4.10 1jiwP1 MET 214 HB2 0.09 -0.07 -0.08 -0.04 2.15 2.05 1jiwP1 MET 214 HB3 -0.02 0.11 -0.08 -0.04 2.03 2.00 1jiwP1 MET 214 HG2 0.11 -0.21 -0.07 -0.04 2.63 2.42 1jiwP1 MET 214 HG3 0.00 0.15 -0.13 -0.04 2.56 2.54 1jiwP1 MET 214 HE3 -0.86 0.03 -0.28 -0.04 2.10 0.95 1jiwP1 SER 215 H 0.15 0.22 -0.52 -0.55 8.46 7.77 1jiwP1 SER 215 HA 0.10 0.05 0.41 -0.75 4.49 4.29 1jiwP1 SER 215 HB2 0.15 -0.02 -0.14 -0.04 3.95 3.89 1jiwP1 SER 215 HB3 0.13 0.16 -0.35 -0.04 3.93 3.82 1jiwP1 TYR 216 H -0.61 0.11 0.06 -0.55 8.29 7.31 1jiwP1 TYR 216 HA -0.43 0.20 0.58 -0.75 4.56 4.15 1jiwP1 TYR 216 HB2 -2.38 -0.02 -0.02 -0.04 3.06 0.60 1jiwP1 TYR 216 HB3 -2.16 -0.02 -0.11 -0.04 2.98 0.65 1jiwP1 TYR 216 HD2 -0.45 0.06 -0.27 -0.04 7.15 6.45 1jiwP1 TYR 216 HE2 -0.09 0.00 -0.20 -0.04 6.85 6.52 1jiwP1 TRP 217 H -0.45 0.04 -0.15 -0.55 7.97 6.87 1jiwP1 TRP 217 HA 0.03 0.17 0.81 -0.75 4.62 4.88 1jiwP1 TRP 217 HB2 0.09 0.19 0.16 -0.04 3.23 3.64 1jiwP1 TRP 217 HB3 0.00 -0.03 0.10 -0.04 3.23 3.26 1jiwP1 TRP 217 HD1 0.12 0.41 0.11 -0.04 7.22 7.82 1jiwP1 TRP 217 HE1 -0.36 0.03 -0.12 -0.04 10.20 9.71 1jiwP1 TRP 217 HE3 0.02 0.02 -0.15 -0.04 7.59 7.44 1jiwP1 TRP 217 HZ2 -0.94 0.06 -0.31 -0.04 7.44 6.21 1jiwP1 TRP 217 HZ3 -0.00 0.10 -0.13 -0.04 7.13 7.06 1jiwP1 TRP 217 HH2 -0.06 0.11 -0.60 -0.04 7.19 6.60 1jiwP1 GLU 218 H 0.21 0.15 0.17 -0.55 8.60 8.58 1jiwP1 GLU 218 HA 0.04 0.11 0.39 -0.75 4.29 4.07 1jiwP1 GLU 218 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1jiwP1 GLU 218 HB3 -0.06 -0.11 0.08 -0.04 1.99 1.86 1jiwP1 GLU 218 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1jiwP1 GLU 218 HG3 0.06 0.07 0.07 -0.04 2.34 2.49 1jiwP1 GLU 219 H -0.17 0.21 0.12 -0.55 8.60 8.22 1jiwP1 GLU 219 HA -0.15 0.02 0.32 -0.75 4.29 3.73 1jiwP1 GLU 219 HB2 -0.64 0.06 -0.09 -0.04 2.09 1.38 1jiwP1 GLU 219 HB3 -0.53 0.08 -0.14 -0.04 1.99 1.37 1jiwP1 GLU 219 HG2 -0.50 0.19 -0.31 -0.04 2.34 1.68 1jiwP1 GLU 219 HG3 -1.51 -0.01 -0.35 -0.04 2.34 0.43 1jiwP1 GLN 220 H -0.18 -0.01 -0.25 -0.55 8.47 7.48 1jiwP1 GLN 220 HA -0.13 0.38 0.40 -0.75 4.36 4.25 1jiwP1 GLN 220 HB2 -0.10 -0.05 0.00 -0.04 2.15 1.96 1jiwP1 GLN 220 HB3 -0.09 0.06 0.05 -0.04 2.02 2.00 1jiwP1 GLN 220 HG2 -0.09 0.04 0.05 -0.04 2.40 2.35 1jiwP1 GLN 220 HG3 -0.16 0.21 0.14 -0.04 2.39 2.54 1jiwP1 GLN 220 HE21 -0.09 -0.00 0.03 -0.04 6.97 6.88 1jiwP1 GLN 220 HE22 -0.08 0.07 0.03 -0.04 7.69 7.67 1jiwP1 ASN 221 H -0.16 0.32 -0.51 -0.55 8.53 7.64 1jiwP1 ASN 221 HA -0.21 0.06 0.40 -0.75 4.76 4.25 1jiwP1 ASN 221 HB2 -0.43 0.14 0.01 -0.04 2.88 2.56 1jiwP1 ASN 221 HB3 -1.12 0.06 0.02 -0.04 2.79 1.72 1jiwP1 ASN 221 HD21 -0.05 -0.12 0.08 -0.04 7.03 6.90 1jiwP1 ASN 221 HD22 -0.10 0.31 0.04 -0.04 7.74 7.95 1jiwP1 THR 222 H -0.08 0.36 -0.35 -0.55 8.28 7.66 1jiwP1 THR 222 HA 0.07 0.24 0.89 -0.75 4.39 4.84 1jiwP1 THR 222 HB 0.24 0.00 0.13 -0.04 4.32 4.65 1jiwP1 THR 222 HG23 0.20 -0.03 -0.19 -0.04 1.22 1.16 1jiwP1 GLY 223 H -0.02 0.38 -0.27 -0.55 8.43 7.97 1jiwP1 GLY 223 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 1jiwP1 GLY 223 HA3 0.14 0.11 0.52 -0.51 4.01 4.26 1jiwP1 GLN 224 H -0.09 0.22 -0.28 -0.55 8.47 7.78 1jiwP1 GLN 224 HA -0.03 0.13 0.53 -0.75 4.36 4.24 1jiwP1 GLN 224 HB2 -0.38 -0.15 -0.07 -0.04 2.15 1.51 1jiwP1 GLN 224 HB3 -0.27 0.15 0.03 -0.04 2.02 1.88 1jiwP1 GLN 224 HG2 -0.32 0.18 0.04 -0.04 2.40 2.26 1jiwP1 GLN 224 HG3 -0.46 -0.03 -0.17 -0.04 2.39 1.69 1jiwP1 GLN 224 HE21 0.12 0.04 -0.03 -0.04 6.97 7.06 1jiwP1 GLN 224 HE22 -0.53 -0.01 -0.05 -0.04 7.69 7.06 1jiwP1 ASP 225 H -0.13 0.64 0.16 -0.55 8.40 8.52 1jiwP1 ASP 225 HA -0.32 -0.04 0.63 -0.75 4.63 4.14 1jiwP1 ASP 225 HB2 -0.08 0.17 -0.36 -0.04 2.71 2.39 1jiwP1 ASP 225 HB3 -0.05 -0.01 0.13 -0.04 2.70 2.73 1jiwP1 PHE 226 H -0.34 0.11 0.09 -0.55 8.34 7.64 1jiwP1 PHE 226 HA -0.12 0.26 0.87 -0.75 4.62 4.87 1jiwP1 PHE 226 HB2 -0.18 0.09 0.05 -0.04 3.15 3.07 1jiwP1 PHE 226 HB3 -0.13 0.06 0.06 -0.04 3.06 3.01 1jiwP1 PHE 226 HD2 -0.13 0.08 -0.29 -0.04 7.28 6.90 1jiwP1 PHE 226 HE2 -0.14 0.22 -0.25 -0.04 7.38 7.17 1jiwP1 PHE 226 HZ -0.20 0.10 0.06 -0.04 7.32 7.25 1jiwP1 LYS 227 H -0.04 0.05 -0.24 -0.55 8.42 7.63 1jiwP1 LYS 227 HA -0.05 0.01 0.31 -0.75 4.32 3.84 1jiwP1 LYS 227 HB2 -0.02 0.14 -0.13 -0.04 1.87 1.82 1jiwP1 LYS 227 HB3 -0.02 0.02 0.19 -0.04 1.79 1.93 1jiwP1 LYS 227 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1jiwP1 LYS 227 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.24 1jiwP1 LYS 227 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.56 1jiwP1 LYS 227 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1jiwP1 LYS 227 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.86 1jiwP1 LYS 227 HE3 -0.04 0.24 -0.01 -0.04 2.99 3.14 1jiwP1 GLY 228 H -0.12 -0.04 -0.17 -0.55 8.43 7.56 1jiwP1 GLY 228 HA2 -0.16 -0.05 0.30 -0.51 4.01 3.58 1jiwP1 GLY 228 HA3 -0.07 0.14 0.54 -0.51 4.01 4.11 1jiwP1 ALA 229 H -0.08 0.37 -0.41 -0.55 8.40 7.74 1jiwP1 ALA 229 HA -0.05 0.18 0.69 -0.75 4.34 4.41 1jiwP1 ALA 229 HB3 -0.01 0.00 0.06 -0.04 1.41 1.41 1jiwP1 TYR 230 H 0.13 0.68 0.26 -0.55 8.29 8.81 1jiwP1 TYR 230 HA 0.16 0.09 0.81 -0.75 4.56 4.87 1jiwP1 TYR 230 HB2 0.10 0.01 -0.34 -0.04 3.06 2.78 1jiwP1 TYR 230 HB3 0.11 0.05 -0.12 -0.04 2.98 2.98 1jiwP1 TYR 230 HD2 0.16 -0.00 -0.07 -0.04 7.15 7.20 1jiwP1 TYR 230 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.82 1jiwP1 SER 231 H 0.15 0.15 0.06 -0.55 8.46 8.27 1jiwP1 SER 231 HA -0.06 0.08 0.46 -0.75 4.49 4.21 1jiwP1 SER 231 HB2 -0.06 0.03 0.02 -0.04 3.95 3.91 1jiwP1 SER 231 HB3 0.02 -0.04 0.04 -0.04 3.93 3.91 1jiwP1 SER 232 H -0.08 0.16 0.29 -0.55 8.46 8.28 1jiwP1 SER 232 HA -0.07 0.11 0.46 -0.75 4.49 4.23 1jiwP1 SER 232 HB2 -0.06 0.01 0.12 -0.04 3.95 3.98 1jiwP1 SER 232 HB3 -0.06 0.01 0.04 -0.04 3.93 3.88 1jiwP1 ALA 233 H -0.41 0.06 -0.07 -0.55 8.40 7.43 1jiwP1 ALA 233 HA -0.63 0.25 0.85 -0.75 4.34 4.06 1jiwP1 ALA 233 HB3 -1.47 0.01 0.02 -0.04 1.41 -0.07 1jiwP1 PRO 234 HA -0.40 -0.11 0.35 -0.51 4.44 3.77 1jiwP1 PRO 234 HB2 -0.37 0.07 -0.01 -0.04 2.28 1.92 1jiwP1 PRO 234 HB3 -0.57 -0.03 -0.05 -0.04 2.02 1.32 1jiwP1 PRO 234 HG2 -1.26 0.18 -0.08 -0.04 2.03 0.83 1jiwP1 PRO 234 HG3 -2.77 0.04 -0.04 -0.04 2.03 -0.78 1jiwP1 PRO 234 HD2 -0.62 0.18 0.12 -0.04 3.68 3.31 1jiwP1 PRO 234 HD3 -0.92 0.13 0.11 -0.04 3.65 2.92 1jiwP1 LEU 235 H -0.05 -0.09 0.11 -0.55 8.37 7.80 1jiwP1 LEU 235 HA 0.01 0.24 0.65 -0.75 4.35 4.50 1jiwP1 LEU 235 HB2 0.08 -0.14 -0.39 -0.04 1.64 1.15 1jiwP1 LEU 235 HB3 0.08 0.01 -0.11 -0.04 1.64 1.58 1jiwP1 LEU 235 HG -0.03 0.09 -0.23 -0.04 1.64 1.43 1jiwP1 LEU 235 HD13 0.08 -0.04 -0.52 -0.04 0.93 0.42 1jiwP1 LEU 235 HD23 -0.04 0.04 -0.20 -0.04 0.89 0.64 1jiwP1 LEU 236 H 0.12 0.24 0.08 -0.55 8.37 8.27 1jiwP1 LEU 236 HA 0.14 0.05 0.30 -0.75 4.35 4.08 1jiwP1 LEU 236 HB2 0.18 0.07 0.08 -0.04 1.64 1.93 1jiwP1 LEU 236 HB3 0.30 0.00 0.20 -0.04 1.64 2.10 1jiwP1 LEU 236 HG 0.15 -0.05 -0.19 -0.04 1.64 1.51 1jiwP1 LEU 236 HD13 0.14 -0.00 0.04 -0.04 0.93 1.07 1jiwP1 LEU 236 HD23 0.22 0.03 0.03 -0.04 0.89 1.13 1jiwP1 ASP 237 H 0.21 0.47 0.07 -0.55 8.40 8.61 1jiwP1 ASP 237 HA 0.12 0.06 0.52 -0.75 4.63 4.57 1jiwP1 ASP 237 HB2 0.22 0.12 -0.02 -0.04 2.71 2.99 1jiwP1 ASP 237 HB3 0.17 0.02 -0.06 -0.04 2.70 2.78 1jiwP1 ASP 238 H 0.13 0.14 -0.22 -0.55 8.40 7.91 1jiwP1 ASP 238 HA 0.20 0.10 0.43 -0.75 4.63 4.60 1jiwP1 ASP 238 HB2 0.03 0.09 0.11 -0.04 2.71 2.90 1jiwP1 ASP 238 HB3 0.29 0.12 -0.00 -0.04 2.70 3.06 1jiwP1 ILE 239 H 0.08 0.59 -0.17 -0.55 8.25 8.19 1jiwP1 ILE 239 HA 0.03 0.08 0.34 -0.75 4.18 3.88 1jiwP1 ILE 239 HB 0.07 0.06 0.07 -0.04 1.89 2.05 1jiwP1 ILE 239 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1jiwP1 ILE 239 HG13 0.01 0.04 -0.21 -0.04 1.21 1.00 1jiwP1 ILE 239 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.63 1jiwP1 ILE 239 HD13 0.18 -0.00 -0.26 -0.04 0.88 0.75 1jiwP1 ALA 240 H 0.07 0.34 -0.16 -0.55 8.40 8.11 1jiwP1 ALA 240 HA -0.00 0.05 0.33 -0.75 4.34 3.97 1jiwP1 ALA 240 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1jiwP1 ALA 241 H 0.07 0.44 -0.29 -0.55 8.40 8.07 1jiwP1 ALA 241 HA 0.00 0.03 0.42 -0.75 4.34 4.05 1jiwP1 ALA 241 HB3 0.06 0.00 0.10 -0.04 1.41 1.54 1jiwP1 ILE 242 H 0.11 0.66 0.02 -0.55 8.25 8.49 1jiwP1 ILE 242 HA -0.03 0.07 0.34 -0.75 4.18 3.81 1jiwP1 ILE 242 HB 0.26 -0.02 0.08 -0.04 1.89 2.17 1jiwP1 ILE 242 HG12 0.24 -0.00 -0.07 -0.04 1.49 1.61 1jiwP1 ILE 242 HG13 0.19 -0.05 -0.03 -0.04 1.21 1.28 1jiwP1 ILE 242 HG23 0.21 0.04 -0.07 -0.04 0.93 1.06 1jiwP1 ILE 242 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.74 1jiwP1 GLN 243 H -0.03 0.50 -0.36 -0.55 8.47 8.04 1jiwP1 GLN 243 HA -0.07 0.18 0.32 -0.75 4.36 4.04 1jiwP1 GLN 243 HB2 -0.10 0.08 0.01 -0.04 2.15 2.10 1jiwP1 GLN 243 HB3 -0.11 -0.16 -0.17 -0.04 2.02 1.55 1jiwP1 GLN 243 HG2 -0.29 0.20 -0.02 -0.04 2.40 2.25 1jiwP1 GLN 243 HG3 -0.23 0.05 -0.02 -0.04 2.39 2.16 1jiwP1 GLN 243 HE21 -2.72 -0.08 0.01 -0.04 6.97 4.13 1jiwP1 GLN 243 HE22 -1.44 0.50 0.20 -0.04 7.69 6.91 1jiwP1 LYS 244 H -0.06 0.43 -0.41 -0.55 8.42 7.83 1jiwP1 LYS 244 HA -0.06 -0.02 0.48 -0.75 4.32 3.97 1jiwP1 LYS 244 HB2 -0.06 0.30 0.16 -0.04 1.87 2.22 1jiwP1 LYS 244 HB3 -0.07 -0.04 0.00 -0.04 1.79 1.64 1jiwP1 LYS 244 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.33 1jiwP1 LYS 244 HG3 -0.03 0.17 0.06 -0.04 1.46 1.61 1jiwP1 LYS 244 HD2 -0.03 0.02 -0.14 -0.04 1.69 1.50 1jiwP1 LYS 244 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1jiwP1 LYS 244 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1jiwP1 LYS 244 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1jiwP1 LEU 245 H -0.20 0.25 -0.37 -0.55 8.37 7.50 1jiwP1 LEU 245 HA -0.29 0.12 0.71 -0.75 4.35 4.14 1jiwP1 LEU 245 HB2 -0.67 0.08 0.20 -0.04 1.64 1.21 1jiwP1 LEU 245 HB3 -1.43 -0.02 0.02 -0.04 1.64 0.17 1jiwP1 LEU 245 HG -0.22 0.00 -0.03 -0.04 1.64 1.35 1jiwP1 LEU 245 HD13 -0.20 0.00 0.02 -0.04 0.93 0.71 1jiwP1 LEU 245 HD23 -0.20 -0.00 -0.02 -0.04 0.89 0.63 1jiwP1 TYR 246 H -0.21 0.49 0.15 -0.55 8.29 8.17 1jiwP1 TYR 246 HA -0.03 0.21 0.98 -0.75 4.56 4.96 1jiwP1 TYR 246 HB2 -0.06 -0.04 0.02 -0.04 3.06 2.93 1jiwP1 TYR 246 HB3 -0.07 0.07 0.18 -0.04 2.98 3.11 1jiwP1 TYR 246 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 1jiwP1 TYR 246 HE2 0.03 0.13 0.05 -0.04 6.85 7.02 1jiwP1 GLY 247 H -0.04 0.30 -0.19 -0.55 8.43 7.96 1jiwP1 GLY 247 HA2 -0.02 0.11 0.42 -0.51 4.01 4.02 1jiwP1 GLY 247 HA3 0.01 0.06 0.48 -0.51 4.01 4.05 1jiwP1 ALA 248 H 0.01 0.08 0.18 -0.55 8.40 8.12 1jiwP1 ALA 248 HA -0.27 0.25 0.71 -0.75 4.34 4.28 1jiwP1 ALA 248 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 1jiwP1 ASN 249 H -0.16 0.51 -0.02 -0.55 8.53 8.31 1jiwP1 ASN 249 HA 0.11 0.07 0.49 -0.75 4.76 4.68 1jiwP1 ASN 249 HB2 0.05 0.06 -0.53 -0.04 2.88 2.42 1jiwP1 ASN 249 HB3 0.30 0.14 0.01 -0.04 2.79 3.20 1jiwP1 ASN 249 HD21 0.11 -0.15 -0.00 -0.04 7.03 6.95 1jiwP1 ASN 249 HD22 0.09 0.54 0.02 -0.04 7.74 8.36 1jiwP1 LEU 250 H 0.17 0.29 0.13 -0.55 8.37 8.40 1jiwP1 LEU 250 HA 0.25 0.16 0.50 -0.75 4.35 4.50 1jiwP1 LEU 250 HB2 0.11 -0.01 0.07 -0.04 1.64 1.76 1jiwP1 LEU 250 HB3 0.10 0.02 0.16 -0.04 1.64 1.88 1jiwP1 LEU 250 HG 0.16 0.17 -0.02 -0.04 1.64 1.91 1jiwP1 LEU 250 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 1jiwP1 LEU 250 HD23 0.24 0.00 -0.09 -0.04 0.89 1.00 1jiwP1 THR 251 H 0.17 0.08 -0.46 -0.55 8.28 7.52 1jiwP1 THR 251 HA 0.07 0.20 0.76 -0.75 4.39 4.67 1jiwP1 THR 251 HB 0.08 -0.03 0.08 -0.04 4.32 4.41 1jiwP1 THR 251 HG23 0.08 -0.00 -0.07 -0.04 1.22 1.18 1jiwP1 THR 252 H 0.22 0.29 -0.23 -0.55 8.28 8.01 1jiwP1 THR 252 HA 0.12 0.03 0.61 -0.75 4.39 4.39 1jiwP1 THR 252 HB 0.41 0.06 0.11 -0.04 4.32 4.86 1jiwP1 THR 252 HG23 0.25 -0.02 -0.10 -0.04 1.22 1.31 1jiwP1 ARG 253 H 0.04 0.16 0.20 -0.55 8.46 8.31 1jiwP1 ARG 253 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 1jiwP1 ARG 253 HB2 -0.03 0.11 -0.06 -0.04 1.90 1.88 1jiwP1 ARG 253 HB3 -0.06 -0.01 0.20 -0.04 1.80 1.89 1jiwP1 ARG 253 HG2 -0.05 -0.00 0.07 -0.04 1.67 1.65 1jiwP1 ARG 253 HG3 0.05 -0.00 0.01 -0.04 1.67 1.69 1jiwP1 ARG 253 HD2 -0.13 -0.06 0.00 -0.04 3.22 2.99 1jiwP1 ARG 253 HD3 -0.06 -0.04 0.02 -0.04 3.22 3.10 1jiwP1 THR 254 H -0.01 0.14 -0.19 -0.55 8.28 7.67 1jiwP1 THR 254 HA -0.05 0.15 0.32 -0.75 4.39 4.06 1jiwP1 THR 254 HB -0.01 -0.04 -0.04 -0.04 4.32 4.19 1jiwP1 THR 254 HG23 0.01 0.03 -0.32 -0.04 1.22 0.89 1jiwP1 GLY 255 H -0.04 -0.09 -0.47 -0.55 8.43 7.28 1jiwP1 GLY 255 HA2 -0.03 0.10 0.50 -0.51 4.01 4.08 1jiwP1 GLY 255 HA3 -0.04 -0.01 0.21 -0.51 4.01 3.65 1jiwP1 ASP 256 H -0.04 0.12 0.08 -0.55 8.40 8.01 1jiwP1 ASP 256 HA -0.04 0.06 0.51 -0.75 4.63 4.41 1jiwP1 ASP 256 HB2 -0.04 -0.05 0.24 -0.04 2.71 2.81 1jiwP1 ASP 256 HB3 -0.04 0.22 0.17 -0.04 2.70 3.01 1jiwP1 THR 257 H -0.05 0.29 0.01 -0.55 8.28 7.98 1jiwP1 THR 257 HA -0.18 0.09 0.66 -0.75 4.39 4.21 1jiwP1 THR 257 HB -0.03 -0.04 -0.02 -0.04 4.32 4.20 1jiwP1 THR 257 HG23 -0.58 0.00 -0.14 -0.04 1.22 0.46 1jiwP1 VAL 258 H -0.29 0.09 0.19 -0.55 8.24 7.68 1jiwP1 VAL 258 HA -0.09 0.25 1.07 -0.75 4.13 4.60 1jiwP1 VAL 258 HB -0.15 -0.07 0.16 -0.04 2.12 2.02 1jiwP1 VAL 258 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.59 1jiwP1 VAL 258 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 1jiwP1 TYR 259 H 0.05 0.76 0.41 -0.55 8.29 8.96 1jiwP1 TYR 259 HA -0.23 0.12 0.93 -0.75 4.56 4.63 1jiwP1 TYR 259 HB2 -0.10 -0.02 0.10 -0.04 3.06 3.00 1jiwP1 TYR 259 HB3 -0.32 0.02 0.04 -0.04 2.98 2.68 1jiwP1 TYR 259 HD2 -0.73 0.06 -0.09 -0.04 7.15 6.35 1jiwP1 TYR 259 HE2 -0.87 0.04 -0.12 -0.04 6.85 5.86 1jiwP1 GLY 260 H 0.01 0.72 0.35 -0.55 8.43 8.97 1jiwP1 GLY 260 HA2 0.27 -0.02 0.28 -0.51 4.01 4.03 1jiwP1 GLY 260 HA3 0.22 0.22 0.87 -0.51 4.01 4.80 1jiwP1 PHE 261 H 0.24 0.66 0.32 -0.55 8.34 9.00 1jiwP1 PHE 261 HA -0.04 0.19 0.65 -0.75 4.62 4.67 1jiwP1 PHE 261 HB2 -0.07 -0.03 0.02 -0.04 3.15 3.03 1jiwP1 PHE 261 HB3 -0.08 0.03 -0.01 -0.04 3.06 2.96 1jiwP1 PHE 261 HD2 -0.10 0.13 -0.02 -0.04 7.28 7.25 1jiwP1 PHE 261 HE2 -1.02 -0.01 -0.28 -0.04 7.38 6.03 1jiwP1 PHE 261 HZ -0.71 0.19 -0.31 -0.04 7.32 6.45 1jiwP1 ASN 262 H 0.07 0.17 0.17 -0.55 8.53 8.40 1jiwP1 ASN 262 HA -0.01 0.03 0.30 -0.75 4.76 4.33 1jiwP1 ASN 262 HB2 -0.01 0.17 -0.04 -0.04 2.88 2.95 1jiwP1 ASN 262 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 1jiwP1 ASN 262 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.82 1jiwP1 ASN 262 HD22 0.00 0.06 -0.25 -0.04 7.74 7.51 1jiwP1 SER 263 H -0.07 0.06 -0.27 -0.55 8.46 7.64 1jiwP1 SER 263 HA -0.16 0.18 0.27 -0.75 4.49 4.03 1jiwP1 SER 263 HB2 -0.13 0.17 0.00 -0.04 3.95 3.95 1jiwP1 SER 263 HB3 -0.13 -0.10 0.05 -0.04 3.93 3.71 1jiwP1 ASN 264 H -0.23 0.29 0.28 -0.55 8.53 8.32 1jiwP1 ASN 264 HA -0.11 0.19 0.85 -0.75 4.76 4.94 1jiwP1 ASN 264 HB2 -0.10 0.00 0.20 -0.04 2.88 2.94 1jiwP1 ASN 264 HB3 -0.10 0.08 0.03 -0.04 2.79 2.76 1jiwP1 ASN 264 HD21 -0.12 0.34 0.22 -0.04 7.03 7.43 1jiwP1 ASN 264 HD22 -0.09 -0.01 0.07 -0.04 7.74 7.66 1jiwP1 THR 265 H -0.24 0.11 -0.06 -0.55 8.28 7.54 1jiwP1 THR 265 HA -0.21 0.18 0.51 -0.75 4.39 4.11 1jiwP1 THR 265 HB -0.15 0.06 0.03 -0.04 4.32 4.21 1jiwP1 THR 265 HG23 -0.77 0.05 0.02 -0.04 1.22 0.47 1jiwP1 GLU 266 H -0.13 0.07 -0.27 -0.55 8.60 7.72 1jiwP1 GLU 266 HA -0.09 0.00 0.18 -0.75 4.29 3.63 1jiwP1 GLU 266 HB2 -0.06 0.25 -0.19 -0.04 2.09 2.05 1jiwP1 GLU 266 HB3 -0.05 -0.03 0.19 -0.04 1.99 2.06 1jiwP1 GLU 266 HG2 -0.06 -0.03 -0.03 -0.04 2.34 2.18 1jiwP1 GLU 266 HG3 -0.07 0.01 -0.23 -0.04 2.34 2.01 1jiwP1 ARG 267 H -0.18 0.08 -0.31 -0.55 8.46 7.50 1jiwP1 ARG 267 HA -0.23 0.20 0.77 -0.75 4.34 4.32 1jiwP1 ARG 267 HB2 -0.37 -0.09 -0.01 -0.04 1.90 1.39 1jiwP1 ARG 267 HB3 -1.29 -0.06 -0.03 -0.04 1.80 0.37 1jiwP1 ARG 267 HG2 -0.09 0.27 -0.47 -0.04 1.67 1.35 1jiwP1 ARG 267 HG3 -0.01 0.03 -0.08 -0.04 1.67 1.56 1jiwP1 ARG 267 HD2 -0.03 -0.07 -0.01 -0.04 3.22 3.07 1jiwP1 ARG 267 HD3 -0.07 0.11 0.07 -0.04 3.22 3.29 1jiwP1 ASP 268 H -0.16 0.24 0.06 -0.55 8.40 7.99 1jiwP1 ASP 268 HA -0.11 0.10 0.35 -0.75 4.63 4.21 1jiwP1 ASP 268 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1jiwP1 ASP 268 HB3 -0.04 0.05 0.11 -0.04 2.70 2.77 1jiwP1 PHE 269 H -0.30 0.10 -0.16 -0.55 8.34 7.42 1jiwP1 PHE 269 HA -0.02 0.14 0.45 -0.75 4.62 4.44 1jiwP1 PHE 269 HB2 -0.10 0.11 0.18 -0.04 3.15 3.30 1jiwP1 PHE 269 HB3 -0.09 -0.08 0.12 -0.04 3.06 2.96 1jiwP1 PHE 269 HD2 -0.41 -0.02 -0.15 -0.04 7.28 6.66 1jiwP1 PHE 269 HE2 -0.79 0.09 -0.03 -0.04 7.38 6.60 1jiwP1 PHE 269 HZ -0.18 0.11 -0.00 -0.04 7.32 7.20 1jiwP1 TYR 270 H -0.52 0.29 -0.42 -0.55 8.29 7.09 1jiwP1 TYR 270 HA -0.55 0.17 0.75 -0.75 4.56 4.18 1jiwP1 TYR 270 HB2 -0.46 0.02 0.04 -0.04 3.06 2.61 1jiwP1 TYR 270 HB3 -0.35 -0.07 0.13 -0.04 2.98 2.65 1jiwP1 TYR 270 HD2 -0.86 -0.00 -0.05 -0.04 7.15 6.19 1jiwP1 TYR 270 HE2 0.20 0.03 -0.21 -0.04 6.85 6.83 1jiwP1 SER 271 H -0.08 0.39 -0.23 -0.55 8.46 8.00 1jiwP1 SER 271 HA -0.07 0.25 1.16 -0.75 4.49 5.07 1jiwP1 SER 271 HB2 -0.09 0.02 0.04 -0.04 3.95 3.89 1jiwP1 SER 271 HB3 -0.10 0.02 -0.01 -0.04 3.93 3.79 1jiwP1 ALA 272 H -0.21 0.64 0.10 -0.55 8.40 8.38 1jiwP1 ALA 272 HA -0.20 0.12 0.73 -0.75 4.34 4.25 1jiwP1 ALA 272 HB3 -1.02 0.00 -0.16 -0.04 1.41 0.19 1jiwP1 THR 273 H -0.13 0.08 0.16 -0.55 8.28 7.84 1jiwP1 THR 273 HA -0.04 0.25 1.05 -0.75 4.39 4.89 1jiwP1 THR 273 HB -0.00 0.02 0.10 -0.04 4.32 4.39 1jiwP1 THR 273 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.95 1jiwP1 SER 274 H 0.01 0.14 0.19 -0.55 8.46 8.26 1jiwP1 SER 274 HA 0.18 0.21 0.53 -0.75 4.49 4.66 1jiwP1 SER 274 HB2 0.08 0.03 0.18 -0.04 3.95 4.21 1jiwP1 SER 274 HB3 0.06 0.15 -0.22 -0.04 3.93 3.88 1jiwP1 SER 275 H 0.12 0.21 0.16 -0.55 8.46 8.41 1jiwP1 SER 275 HA 0.26 0.20 0.43 -0.75 4.49 4.62 1jiwP1 SER 275 HB2 0.14 -0.04 0.21 -0.04 3.95 4.22 1jiwP1 SER 275 HB3 0.05 0.09 0.20 -0.04 3.93 4.23 1jiwP1 SER 276 H 0.16 -0.06 -0.50 -0.55 8.46 7.51 1jiwP1 SER 276 HA 0.15 0.28 0.84 -0.75 4.49 5.00 1jiwP1 SER 276 HB2 0.07 0.05 0.09 -0.04 3.95 4.12 1jiwP1 SER 276 HB3 0.08 -0.01 -0.03 -0.04 3.93 3.93 1jiwP1 SER 277 H 0.26 0.28 -0.22 -0.55 8.46 8.23 1jiwP1 SER 277 HA 0.09 0.02 0.37 -0.75 4.49 4.21 1jiwP1 SER 277 HB2 0.13 0.08 0.12 -0.04 3.95 4.24 1jiwP1 SER 277 HB3 0.07 0.13 -0.06 -0.04 3.93 4.02 1jiwP1 LYS 278 H 0.05 0.13 0.16 -0.55 8.42 8.20 1jiwP1 LYS 278 HA -0.04 0.17 0.72 -0.75 4.32 4.41 1jiwP1 LYS 278 HB2 0.01 -0.07 0.20 -0.04 1.87 1.97 1jiwP1 LYS 278 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 1jiwP1 LYS 278 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.42 1jiwP1 LYS 278 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1jiwP1 LYS 278 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 1jiwP1 LYS 278 HD3 -0.01 0.12 0.02 -0.04 1.68 1.77 1jiwP1 LYS 278 HE2 -0.01 0.21 0.11 -0.04 2.99 3.26 1jiwP1 LYS 278 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1jiwP1 LEU 279 H -0.06 0.22 0.02 -0.55 8.37 8.00 1jiwP1 LEU 279 HA 0.08 0.16 0.67 -0.75 4.35 4.51 1jiwP1 LEU 279 HB2 -0.08 -0.04 -0.05 -0.04 1.64 1.43 1jiwP1 LEU 279 HB3 0.11 0.04 -0.17 -0.04 1.64 1.58 1jiwP1 LEU 279 HG 0.28 0.03 -0.28 -0.04 1.64 1.63 1jiwP1 LEU 279 HD13 0.44 -0.03 -0.16 -0.04 0.93 1.14 1jiwP1 LEU 279 HD23 0.23 0.00 -0.41 -0.04 0.89 0.67 1jiwP1 VAL 280 H 0.05 0.28 0.06 -0.55 8.24 8.08 1jiwP1 VAL 280 HA -0.47 0.35 0.78 -0.75 4.13 4.03 1jiwP1 VAL 280 HB -0.17 -0.09 0.04 -0.04 2.12 1.85 1jiwP1 VAL 280 HG13 -0.63 -0.01 -0.07 -0.04 0.97 0.22 1jiwP1 VAL 280 HG23 -0.45 -0.00 -0.36 -0.04 0.95 0.09 1jiwP1 PHE 281 H -0.38 0.58 0.29 -0.55 8.34 8.28 1jiwP1 PHE 281 HA -0.05 0.05 0.46 -0.75 4.62 4.32 1jiwP1 PHE 281 HB2 0.21 -0.01 -0.02 -0.04 3.15 3.29 1jiwP1 PHE 281 HB3 0.15 0.25 -0.14 -0.04 3.06 3.29 1jiwP1 PHE 281 HD2 0.26 0.09 -0.37 -0.04 7.28 7.22 1jiwP1 PHE 281 HE2 0.21 -0.01 -0.15 -0.04 7.38 7.39 1jiwP1 PHE 281 HZ 0.46 -0.02 -0.18 -0.04 7.32 7.54 1jiwP1 SER 282 H 0.27 0.31 0.09 -0.55 8.46 8.59 1jiwP1 SER 282 HA 0.22 0.20 0.82 -0.75 4.49 4.97 1jiwP1 SER 282 HB2 0.09 -0.10 -0.07 -0.04 3.95 3.84 1jiwP1 SER 282 HB3 0.14 0.19 0.00 -0.04 3.93 4.22 1jiwP1 VAL 283 H 0.25 0.67 0.27 -0.55 8.24 8.87 1jiwP1 VAL 283 HA 0.20 0.09 0.54 -0.75 4.13 4.21 1jiwP1 VAL 283 HB -0.07 -0.06 0.18 -0.04 2.12 2.13 1jiwP1 VAL 283 HG13 -0.64 -0.00 -0.32 -0.04 0.97 -0.03 1jiwP1 VAL 283 HG23 -0.23 0.03 -0.06 -0.04 0.95 0.65 1jiwP1 TRP 284 H 0.38 0.27 0.18 -0.55 7.97 8.24 1jiwP1 TRP 284 HA 0.07 0.13 0.83 -0.75 4.62 4.89 1jiwP1 TRP 284 HB2 0.12 -0.02 -0.01 -0.04 3.23 3.28 1jiwP1 TRP 284 HB3 0.18 -0.01 0.09 -0.04 3.23 3.45 1jiwP1 TRP 284 HD1 0.12 0.04 -0.15 -0.04 7.22 7.19 1jiwP1 TRP 284 HE1 0.08 0.30 0.10 -0.04 10.20 10.64 1jiwP1 TRP 284 HE3 0.07 -0.08 0.01 -0.04 7.59 7.55 1jiwP1 TRP 284 HZ2 0.05 -0.01 -0.30 -0.04 7.44 7.14 1jiwP1 TRP 284 HZ3 0.05 0.15 -0.08 -0.04 7.13 7.21 1jiwP1 TRP 284 HH2 0.05 -0.03 -0.09 -0.04 7.19 7.08 1jiwP1 ASP 285 H -0.96 0.29 0.00 -0.55 8.40 7.18 1jiwP1 ASP 285 HA -0.35 0.18 0.67 -0.75 4.63 4.38 1jiwP1 ASP 285 HB2 -0.15 -0.07 -0.34 -0.04 2.71 2.11 1jiwP1 ASP 285 HB3 -0.26 -0.06 -0.06 -0.04 2.70 2.28 1jiwP1 ALA 286 H -0.30 0.66 0.11 -0.55 8.40 8.33 1jiwP1 ALA 286 HA -0.41 0.13 0.79 -0.75 4.34 4.10 1jiwP1 ALA 286 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 1jiwP1 GLY 287 H -0.15 0.26 -0.09 -0.55 8.43 7.90 1jiwP1 GLY 287 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 1jiwP1 GLY 287 HA3 -0.05 0.08 0.57 -0.51 4.01 4.10 1jiwP1 GLY 288 H -0.03 0.02 0.14 -0.55 8.43 8.02 1jiwP1 GLY 288 HA2 -0.02 -0.06 0.27 -0.51 4.01 3.69 1jiwP1 GLY 288 HA3 -0.03 0.40 0.40 -0.51 4.01 4.26 1jiwP1 ASN 289 H -0.02 0.12 0.06 -0.55 8.53 8.15 1jiwP1 ASN 289 HA -0.01 0.12 0.78 -0.75 4.76 4.89 1jiwP1 ASN 289 HB2 -0.01 0.00 0.07 -0.04 2.88 2.90 1jiwP1 ASN 289 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.90 1jiwP1 ASN 289 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 1jiwP1 ASN 289 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 1jiwP1 ASP 290 H -0.01 0.14 0.19 -0.55 8.40 8.18 1jiwP1 ASP 290 HA -0.00 0.29 0.92 -0.75 4.63 5.08 1jiwP1 ASP 290 HB2 0.01 -0.13 0.09 -0.04 2.71 2.64 1jiwP1 ASP 290 HB3 0.13 0.08 0.08 -0.04 2.70 2.95 1jiwP1 THR 291 H 0.04 0.73 0.39 -0.55 8.28 8.89 1jiwP1 THR 291 HA -0.01 0.23 0.99 -0.75 4.39 4.86 1jiwP1 THR 291 HB -0.04 -0.02 -0.01 -0.04 4.32 4.20 1jiwP1 THR 291 HG23 -0.06 -0.03 -0.45 -0.04 1.22 0.64 1jiwP1 LEU 292 H -0.06 0.66 0.20 -0.55 8.37 8.62 1jiwP1 LEU 292 HA -0.16 0.14 0.85 -0.75 4.35 4.43 1jiwP1 LEU 292 HB2 -0.14 -0.05 0.24 -0.04 1.64 1.65 1jiwP1 LEU 292 HB3 -0.58 -0.02 -0.02 -0.04 1.64 0.98 1jiwP1 LEU 292 HG 0.01 0.09 -0.07 -0.04 1.64 1.63 1jiwP1 LEU 292 HD13 0.23 -0.00 -0.15 -0.04 0.93 0.96 1jiwP1 LEU 292 HD23 0.05 0.00 -0.17 -0.04 0.89 0.74 1jiwP1 ASP 293 H -0.23 0.81 0.22 -0.55 8.40 8.64 1jiwP1 ASP 293 HA -0.14 0.08 0.88 -0.75 4.63 4.70 1jiwP1 ASP 293 HB2 -0.07 0.01 -0.05 -0.04 2.71 2.55 1jiwP1 ASP 293 HB3 -0.01 0.21 0.16 -0.04 2.70 3.01 1jiwP1 PHE 294 H 0.01 0.73 0.20 -0.55 8.34 8.72 1jiwP1 PHE 294 HA 0.35 0.06 0.86 -0.75 4.62 5.14 1jiwP1 PHE 294 HB2 0.19 0.17 0.09 -0.04 3.15 3.57 1jiwP1 PHE 294 HB3 0.45 -0.12 0.14 -0.04 3.06 3.48 1jiwP1 PHE 294 HD2 0.26 0.02 -0.11 -0.04 7.28 7.41 1jiwP1 PHE 294 HE2 0.26 0.01 -0.17 -0.04 7.38 7.44 1jiwP1 PHE 294 HZ 0.22 0.03 -0.17 -0.04 7.32 7.36 1jiwP1 SER 295 H 0.02 0.06 -0.29 -0.55 8.46 7.71 1jiwP1 SER 295 HA -0.04 0.49 0.38 -0.75 4.49 4.56 1jiwP1 SER 295 HB2 -0.13 -0.00 0.02 -0.04 3.95 3.80 1jiwP1 SER 295 HB3 -0.07 0.04 0.02 -0.04 3.93 3.88 1jiwP1 GLY 296 H -1.20 0.02 -0.34 -0.55 8.43 6.37 1jiwP1 GLY 296 HA2 -0.64 0.13 0.38 -0.51 4.01 3.36 1jiwP1 GLY 296 HA3 -2.23 -0.04 0.17 -0.51 4.01 1.40 1jiwP1 PHE 297 H -0.12 0.32 -0.34 -0.55 8.34 7.65 1jiwP1 PHE 297 HA 0.04 0.20 0.91 -0.75 4.62 5.02 1jiwP1 PHE 297 HB2 0.08 0.10 0.07 -0.04 3.15 3.36 1jiwP1 PHE 297 HB3 0.05 -0.13 0.09 -0.04 3.06 3.03 1jiwP1 PHE 297 HD2 0.17 0.11 0.06 -0.04 7.28 7.58 1jiwP1 PHE 297 HE2 0.12 0.02 -0.10 -0.04 7.38 7.38 1jiwP1 PHE 297 HZ 0.02 0.01 -0.09 -0.04 7.32 7.23 1jiwP1 SER 298 H 0.18 0.15 0.19 -0.55 8.46 8.43 1jiwP1 SER 298 HA 0.05 0.10 0.81 -0.75 4.49 4.70 1jiwP1 SER 298 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 1jiwP1 SER 298 HB3 0.04 0.03 -0.00 -0.04 3.93 3.95 1jiwP1 GLN 299 H 0.07 -0.03 0.01 -0.55 8.47 7.98 1jiwP1 GLN 299 HA -0.00 0.10 0.43 -0.75 4.36 4.14 1jiwP1 GLN 299 HB2 -0.07 -0.14 -0.09 -0.04 2.15 1.81 1jiwP1 GLN 299 HB3 -0.05 0.12 0.04 -0.04 2.02 2.08 1jiwP1 GLN 299 HG2 -0.05 0.09 -0.02 -0.04 2.40 2.38 1jiwP1 GLN 299 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1jiwP1 GLN 299 HE21 -0.06 0.16 -0.06 -0.04 6.97 6.98 1jiwP1 GLN 299 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 1jiwP1 ASN 300 H -0.02 0.11 0.16 -0.55 8.53 8.22 1jiwP1 ASN 300 HA -0.01 0.05 0.34 -0.75 4.76 4.38 1jiwP1 ASN 300 HB2 -0.04 -0.08 0.17 -0.04 2.88 2.89 1jiwP1 ASN 300 HB3 -0.05 0.23 0.11 -0.04 2.79 3.05 1jiwP1 ASN 300 HD21 -0.02 -0.03 0.09 -0.04 7.03 7.03 1jiwP1 ASN 300 HD22 -0.03 0.01 0.07 -0.04 7.74 7.75 1jiwP1 GLN 301 H -0.02 0.15 0.08 -0.55 8.47 8.14 1jiwP1 GLN 301 HA -0.09 0.24 0.99 -0.75 4.36 4.74 1jiwP1 GLN 301 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 1jiwP1 GLN 301 HB3 -0.05 0.11 0.16 -0.04 2.02 2.20 1jiwP1 GLN 301 HG2 -0.06 -0.14 -0.23 -0.04 2.40 1.93 1jiwP1 GLN 301 HG3 0.04 0.29 -0.18 -0.04 2.39 2.49 1jiwP1 GLN 301 HE21 0.38 0.37 0.08 -0.04 6.97 7.76 1jiwP1 GLN 301 HE22 0.17 -0.02 0.01 -0.04 7.69 7.81 1jiwP1 LYS 302 H -0.15 0.58 0.30 -0.55 8.42 8.60 1jiwP1 LYS 302 HA -0.25 0.19 1.00 -0.75 4.32 4.51 1jiwP1 LYS 302 HB2 -0.79 -0.12 0.27 -0.04 1.87 1.19 1jiwP1 LYS 302 HB3 -1.85 0.06 0.09 -0.04 1.79 0.05 1jiwP1 LYS 302 HG2 -0.37 0.07 -0.05 -0.04 1.46 1.07 1jiwP1 LYS 302 HG3 -0.31 -0.02 -0.27 -0.04 1.46 0.81 1jiwP1 LYS 302 HD2 -0.87 0.02 0.00 -0.04 1.69 0.81 1jiwP1 LYS 302 HD3 -0.28 0.01 -0.04 -0.04 1.68 1.32 1jiwP1 LYS 302 HE2 -0.19 0.01 -0.02 -0.04 2.99 2.75 1jiwP1 LYS 302 HE3 -0.43 -0.05 0.04 -0.04 2.99 2.51 1jiwP1 ILE 303 H 0.03 0.81 0.32 -0.55 8.25 8.86 1jiwP1 ILE 303 HA 0.21 0.07 0.86 -0.75 4.18 4.57 1jiwP1 ILE 303 HB 0.17 -0.01 0.11 -0.04 1.89 2.12 1jiwP1 ILE 303 HG12 0.28 0.00 -0.21 -0.04 1.49 1.52 1jiwP1 ILE 303 HG13 0.12 -0.12 -0.37 -0.04 1.21 0.80 1jiwP1 ILE 303 HG23 0.28 0.01 -0.21 -0.04 0.93 0.96 1jiwP1 ILE 303 HD13 0.33 0.00 -0.18 -0.04 0.88 0.99 1jiwP1 ASN 304 H 0.25 0.22 0.02 -0.55 8.53 8.47 1jiwP1 ASN 304 HA 0.18 0.18 0.93 -0.75 4.76 5.30 1jiwP1 ASN 304 HB2 0.25 0.01 -0.14 -0.04 2.88 2.96 1jiwP1 ASN 304 HB3 0.11 0.05 -0.04 -0.04 2.79 2.88 1jiwP1 ASN 304 HD21 -0.07 0.01 0.01 -0.04 7.03 6.94 1jiwP1 ASN 304 HD22 -0.23 0.14 -0.02 -0.04 7.74 7.58 1jiwP1 LEU 305 H 0.12 0.74 0.16 -0.55 8.37 8.84 1jiwP1 LEU 305 HA 0.09 0.11 0.51 -0.75 4.35 4.31 1jiwP1 LEU 305 HB2 0.08 -0.02 0.00 -0.04 1.64 1.66 1jiwP1 LEU 305 HB3 0.06 0.10 0.07 -0.04 1.64 1.83 1jiwP1 LEU 305 HG 0.10 0.02 -0.20 -0.04 1.64 1.52 1jiwP1 LEU 305 HD13 0.06 -0.02 -0.35 -0.04 0.93 0.58 1jiwP1 LEU 305 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.65 1jiwP1 ASN 306 H 0.07 0.04 -0.38 -0.55 8.53 7.71 1jiwP1 ASN 306 HA 0.05 0.00 0.53 -0.75 4.76 4.59 1jiwP1 ASN 306 HB2 0.03 0.01 0.03 -0.04 2.88 2.91 1jiwP1 ASN 306 HB3 0.04 0.07 0.06 -0.04 2.79 2.91 1jiwP1 ASN 306 HD21 0.09 0.09 0.03 -0.04 7.03 7.20 1jiwP1 ASN 306 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.71 1jiwP1 GLU 307 H 0.05 0.03 0.21 -0.55 8.60 8.34 1jiwP1 GLU 307 HA 0.06 0.14 0.46 -0.75 4.29 4.20 1jiwP1 GLU 307 HB2 0.07 -0.08 0.13 -0.04 2.09 2.17 1jiwP1 GLU 307 HB3 0.05 0.23 0.21 -0.04 1.99 2.43 1jiwP1 GLU 307 HG2 0.05 -0.02 0.16 -0.04 2.34 2.48 1jiwP1 GLU 307 HG3 0.05 0.01 0.04 -0.04 2.34 2.41 1jiwP1 LYS 308 H 0.09 0.63 0.17 -0.55 8.42 8.76 1jiwP1 LYS 308 HA 0.11 0.03 0.40 -0.75 4.32 4.10 1jiwP1 LYS 308 HB2 0.07 0.28 0.09 -0.04 1.87 2.26 1jiwP1 LYS 308 HB3 0.08 -0.07 0.18 -0.04 1.79 1.94 1jiwP1 LYS 308 HG2 0.09 -0.06 0.05 -0.04 1.46 1.50 1jiwP1 LYS 308 HG3 0.08 -0.09 -0.26 -0.04 1.46 1.15 1jiwP1 LYS 308 HD2 0.06 -0.07 0.05 -0.04 1.69 1.68 1jiwP1 LYS 308 HD3 0.06 -0.07 0.03 -0.04 1.68 1.67 1jiwP1 LYS 308 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 1jiwP1 LYS 308 HE3 0.05 0.13 -0.02 -0.04 2.99 3.11 1jiwP1 ALA 309 H 0.06 0.37 -0.56 -0.55 8.40 7.73 1jiwP1 ALA 309 HA 0.05 0.11 0.58 -0.75 4.34 4.34 1jiwP1 ALA 309 HB3 0.02 0.05 -0.03 -0.04 1.41 1.41 1jiwP1 LEU 310 H 0.04 0.21 0.21 -0.55 8.37 8.28 1jiwP1 LEU 310 HA 0.00 0.30 1.04 -0.75 4.35 4.93 1jiwP1 LEU 310 HB2 -0.10 0.02 0.11 -0.04 1.64 1.64 1jiwP1 LEU 310 HB3 -0.29 -0.11 0.00 -0.04 1.64 1.19 1jiwP1 LEU 310 HG -0.14 0.05 -0.09 -0.04 1.64 1.42 1jiwP1 LEU 310 HD13 0.11 0.00 -0.22 -0.04 0.93 0.78 1jiwP1 LEU 310 HD23 -0.46 -0.01 0.01 -0.04 0.89 0.38 1jiwP1 SER 311 H 0.02 0.63 0.38 -0.55 8.46 8.93 1jiwP1 SER 311 HA 0.53 0.24 0.98 -0.75 4.49 5.48 1jiwP1 SER 311 HB2 0.04 -0.08 0.03 -0.04 3.95 3.91 1jiwP1 SER 311 HB3 0.14 0.16 0.20 -0.04 3.93 4.39 1jiwP1 ASP 312 H 0.13 0.65 0.36 -0.55 8.40 8.99 1jiwP1 ASP 312 HA 0.01 -0.08 0.86 -0.75 4.63 4.66 1jiwP1 ASP 312 HB2 -0.10 -0.09 0.34 -0.04 2.71 2.83 1jiwP1 ASP 312 HB3 -0.03 0.25 0.20 -0.04 2.70 3.08 1jiwP1 VAL 313 H -0.19 0.16 0.04 -0.55 8.24 7.69 1jiwP1 VAL 313 HA -0.28 0.15 1.02 -0.75 4.13 4.27 1jiwP1 VAL 313 HB -0.48 0.03 -0.05 -0.04 2.12 1.57 1jiwP1 VAL 313 HG13 -0.89 0.01 -0.17 -0.04 0.97 -0.13 1jiwP1 VAL 313 HG23 -0.51 -0.00 -0.34 -0.04 0.95 0.05 1jiwP1 GLY 314 H -0.40 0.17 0.10 -0.55 8.43 7.76 1jiwP1 GLY 314 HA2 -1.05 -0.03 0.33 -0.51 4.01 2.74 1jiwP1 GLY 314 HA3 -1.82 0.14 0.38 -0.51 4.01 2.19 1jiwP1 GLY 315 H -0.23 0.12 -0.31 -0.55 8.43 7.46 1jiwP1 GLY 315 HA2 -0.11 -0.00 0.27 -0.51 4.01 3.65 1jiwP1 GLY 315 HA3 -0.14 0.12 0.53 -0.51 4.01 4.02 1jiwP1 LEU 316 H -0.20 0.35 -0.46 -0.55 8.37 7.50 1jiwP1 LEU 316 HA -0.04 0.16 0.78 -0.75 4.35 4.51 1jiwP1 LEU 316 HB2 -0.14 0.14 0.12 -0.04 1.64 1.71 1jiwP1 LEU 316 HB3 0.04 -0.02 0.15 -0.04 1.64 1.76 1jiwP1 LEU 316 HG 0.02 -0.10 -0.02 -0.04 1.64 1.50 1jiwP1 LEU 316 HD13 -0.11 0.03 -0.21 -0.04 0.93 0.60 1jiwP1 LEU 316 HD23 -0.08 0.00 -0.00 -0.04 0.89 0.77 1jiwP1 LYS 317 H 0.06 0.62 0.32 -0.55 8.42 8.86 1jiwP1 LYS 317 HA 0.08 0.13 1.05 -0.75 4.32 4.83 1jiwP1 LYS 317 HB2 0.03 -0.14 0.18 -0.04 1.87 1.90 1jiwP1 LYS 317 HB3 0.16 0.13 0.05 -0.04 1.79 2.09 1jiwP1 LYS 317 HG2 0.06 0.03 -0.06 -0.04 1.46 1.45 1jiwP1 LYS 317 HG3 0.01 -0.00 -0.22 -0.04 1.46 1.21 1jiwP1 LYS 317 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.53 1jiwP1 LYS 317 HD3 0.07 0.11 -0.00 -0.04 1.68 1.82 1jiwP1 LYS 317 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1jiwP1 LYS 317 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1jiwP1 GLY 318 H 0.12 0.16 0.00 -0.55 8.43 8.16 1jiwP1 GLY 318 HA2 -0.17 0.09 0.21 -0.51 4.01 3.63 1jiwP1 GLY 318 HA3 -0.43 0.03 0.32 -0.51 4.01 3.42 1jiwP1 ASN 319 H -0.07 0.06 -0.11 -0.55 8.53 7.87 1jiwP1 ASN 319 HA -0.46 0.15 0.69 -0.75 4.76 4.38 1jiwP1 ASN 319 HB2 -0.53 0.24 0.24 -0.04 2.88 2.80 1jiwP1 ASN 319 HB3 -0.17 -0.06 -0.03 -0.04 2.79 2.49 1jiwP1 ASN 319 HD21 -0.32 -0.01 0.05 -0.04 7.03 6.71 1jiwP1 ASN 319 HD22 -0.29 0.58 0.09 -0.04 7.74 8.08 1jiwP1 VAL 320 H -0.19 0.26 0.08 -0.55 8.24 7.84 1jiwP1 VAL 320 HA -0.49 0.31 1.05 -0.75 4.13 4.25 1jiwP1 VAL 320 HB -0.21 -0.10 0.03 -0.04 2.12 1.80 1jiwP1 VAL 320 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1jiwP1 VAL 320 HG23 -0.79 -0.01 -0.20 -0.04 0.95 -0.10 1jiwP1 SER 321 H -0.04 0.55 0.41 -0.55 8.46 8.84 1jiwP1 SER 321 HA 0.04 0.44 0.90 -0.75 4.49 5.12 1jiwP1 SER 321 HB2 0.08 0.06 -0.04 -0.04 3.95 4.01 1jiwP1 SER 321 HB3 -0.01 0.03 -0.19 -0.04 3.93 3.72 1jiwP1 ILE 322 H 0.09 0.43 0.16 -0.55 8.25 8.38 1jiwP1 ILE 322 HA 0.09 0.04 0.98 -0.75 4.18 4.53 1jiwP1 ILE 322 HB 0.07 0.07 0.12 -0.04 1.89 2.10 1jiwP1 ILE 322 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.30 1jiwP1 ILE 322 HG13 0.08 -0.07 -0.41 -0.04 1.21 0.76 1jiwP1 ILE 322 HG23 0.02 0.05 -0.11 -0.04 0.93 0.84 1jiwP1 ILE 322 HD13 0.05 0.03 -0.15 -0.04 0.88 0.77 1jiwP1 ALA 323 H 0.17 0.60 0.18 -0.55 8.40 8.80 1jiwP1 ALA 323 HA 0.18 -0.04 0.41 -0.75 4.34 4.14 1jiwP1 ALA 323 HB3 0.39 0.03 0.03 -0.04 1.41 1.81 1jiwP1 ALA 324 H 0.17 0.09 0.19 -0.55 8.40 8.30 1jiwP1 ALA 324 HA 0.12 0.00 0.48 -0.75 4.34 4.18 1jiwP1 ALA 324 HB3 0.11 0.01 0.11 -0.04 1.41 1.59 1jiwP1 GLY 325 H 0.10 0.09 0.19 -0.55 8.43 8.27 1jiwP1 GLY 325 HA2 0.09 -0.03 0.33 -0.51 4.01 3.89 1jiwP1 GLY 325 HA3 0.19 0.14 0.52 -0.51 4.01 4.36 1jiwP1 VAL 326 H 0.09 0.33 -0.21 -0.55 8.24 7.89 1jiwP1 VAL 326 HA -0.14 0.25 0.85 -0.75 4.13 4.33 1jiwP1 VAL 326 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1jiwP1 VAL 326 HG13 -0.18 0.02 -0.24 -0.04 0.97 0.53 1jiwP1 VAL 326 HG23 -0.14 0.07 -0.11 -0.04 0.95 0.74 1jiwP1 THR 327 H -0.10 0.28 0.08 -0.55 8.28 8.00 1jiwP1 THR 327 HA -0.01 0.17 0.96 -0.75 4.39 4.76 1jiwP1 THR 327 HB -0.04 0.03 0.13 -0.04 4.32 4.40 1jiwP1 THR 327 HG23 -0.00 -0.02 -0.19 -0.04 1.22 0.97 1jiwP1 VAL 328 H -0.01 0.31 0.05 -0.55 8.24 8.04 1jiwP1 VAL 328 HA -0.03 0.08 0.75 -0.75 4.13 4.18 1jiwP1 VAL 328 HB -0.00 0.08 0.04 -0.04 2.12 2.20 1jiwP1 VAL 328 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1jiwP1 VAL 328 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.60 1jiwP1 GLU 329 H -0.00 0.09 0.20 -0.55 8.60 8.34 1jiwP1 GLU 329 HA 0.02 0.14 0.62 -0.75 4.29 4.31 1jiwP1 GLU 329 HB2 0.01 -0.01 0.22 -0.04 2.09 2.26 1jiwP1 GLU 329 HB3 0.02 0.02 0.07 -0.04 1.99 2.05 1jiwP1 GLU 329 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 1jiwP1 GLU 329 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1jiwP1 ASN 330 H 0.01 0.58 0.31 -0.55 8.53 8.89 1jiwP1 ASN 330 HA 0.04 0.25 1.17 -0.75 4.76 5.46 1jiwP1 ASN 330 HB2 -0.01 -0.10 -0.01 -0.04 2.88 2.73 1jiwP1 ASN 330 HB3 0.02 0.14 0.17 -0.04 2.79 3.08 1jiwP1 ASN 330 HD21 0.00 -0.03 -0.17 -0.04 7.03 6.79 1jiwP1 ASN 330 HD22 -0.01 -0.00 -0.31 -0.04 7.74 7.38 1jiwP1 ALA 331 H 0.04 0.60 0.38 -0.55 8.40 8.88 1jiwP1 ALA 331 HA -0.03 0.16 0.84 -0.75 4.34 4.56 1jiwP1 ALA 331 HB3 0.08 0.01 -0.11 -0.04 1.41 1.35 1jiwP1 ILE 332 H -0.05 0.63 0.33 -0.55 8.25 8.62 1jiwP1 ILE 332 HA 0.02 0.22 1.07 -0.75 4.18 4.73 1jiwP1 ILE 332 HB -0.04 -0.22 0.24 -0.04 1.89 1.83 1jiwP1 ILE 332 HG12 -0.06 0.05 -0.12 -0.04 1.49 1.31 1jiwP1 ILE 332 HG13 -0.05 -0.08 -0.37 -0.04 1.21 0.67 1jiwP1 ILE 332 HG23 -0.04 0.08 -0.07 -0.04 0.93 0.86 1jiwP1 ILE 332 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 1jiwP1 GLY 333 H 0.07 0.76 0.22 -0.55 8.43 8.93 1jiwP1 GLY 333 HA2 0.17 -0.05 0.43 -0.51 4.01 4.05 1jiwP1 GLY 333 HA3 0.09 0.15 0.34 -0.51 4.01 4.07 1jiwP1 GLY 334 H 0.10 -0.00 0.09 -0.55 8.43 8.07 1jiwP1 GLY 334 HA2 0.01 0.14 0.92 -0.51 4.01 4.57 1jiwP1 GLY 334 HA3 0.09 0.10 0.45 -0.51 4.01 4.13 1jiwP1 SER 335 H 0.01 0.38 0.25 -0.55 8.46 8.56 1jiwP1 SER 335 HA 0.00 0.06 0.53 -0.75 4.49 4.33 1jiwP1 SER 335 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.96 1jiwP1 SER 335 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 1jiwP1 GLY 336 H 0.04 -0.02 -0.47 -0.55 8.43 7.42 1jiwP1 GLY 336 HA2 0.01 0.06 0.56 -0.51 4.01 4.13 1jiwP1 GLY 336 HA3 0.01 0.06 -0.08 -0.51 4.01 3.50 1jiwP1 SER 337 H -0.01 0.08 0.08 -0.55 8.46 8.06 1jiwP1 SER 337 HA -0.01 0.13 0.40 -0.75 4.49 4.26 1jiwP1 SER 337 HB2 -0.02 -0.08 0.21 -0.04 3.95 4.02 1jiwP1 SER 337 HB3 -0.02 0.30 0.07 -0.04 3.93 4.24 1jiwP1 ASP 338 H -0.00 0.28 0.06 -0.55 8.40 8.18 1jiwP1 ASP 338 HA -0.03 0.26 1.07 -0.75 4.63 5.18 1jiwP1 ASP 338 HB2 0.03 0.02 -0.04 -0.04 2.71 2.68 1jiwP1 ASP 338 HB3 0.03 0.00 0.02 -0.04 2.70 2.70 1jiwP1 LEU 339 H -0.06 0.65 0.39 -0.55 8.37 8.81 1jiwP1 LEU 339 HA -0.02 0.22 0.98 -0.75 4.35 4.78 1jiwP1 LEU 339 HB2 -0.10 0.01 0.04 -0.04 1.64 1.55 1jiwP1 LEU 339 HB3 -0.18 -0.06 0.32 -0.04 1.64 1.67 1jiwP1 LEU 339 HG -0.00 -0.00 -0.20 -0.04 1.64 1.39 1jiwP1 LEU 339 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 1jiwP1 LEU 339 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.62 1jiwP1 LEU 340 H 0.04 0.70 0.31 -0.55 8.37 8.88 1jiwP1 LEU 340 HA 0.10 0.19 1.04 -0.75 4.35 4.93 1jiwP1 LEU 340 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 1jiwP1 LEU 340 HB3 0.11 0.01 -0.10 -0.04 1.64 1.61 1jiwP1 LEU 340 HG 0.11 0.01 -0.18 -0.04 1.64 1.54 1jiwP1 LEU 340 HD13 0.06 -0.00 -0.49 -0.04 0.93 0.45 1jiwP1 LEU 340 HD23 0.09 0.00 -0.29 -0.04 0.89 0.66 1jiwP1 ILE 341 H 0.15 0.80 0.30 -0.55 8.25 8.96 1jiwP1 ILE 341 HA 0.25 0.14 1.06 -0.75 4.18 4.87 1jiwP1 ILE 341 HB 0.18 -0.02 0.25 -0.04 1.89 2.26 1jiwP1 ILE 341 HG12 0.05 -0.03 -0.08 -0.04 1.49 1.38 1jiwP1 ILE 341 HG13 0.13 -0.07 -0.30 -0.04 1.21 0.92 1jiwP1 ILE 341 HG23 0.17 0.04 -0.05 -0.04 0.93 1.05 1jiwP1 ILE 341 HD13 0.13 0.01 -0.08 -0.04 0.88 0.90 1jiwP1 GLY 342 H 0.18 0.77 0.29 -0.55 8.43 9.12 1jiwP1 GLY 342 HA2 0.09 0.03 0.54 -0.51 4.01 4.16 1jiwP1 GLY 342 HA3 0.06 0.17 0.39 -0.51 4.01 4.11 1jiwP1 ASN 343 H 0.05 0.20 0.11 -0.55 8.53 8.34 1jiwP1 ASN 343 HA 0.08 0.15 0.84 -0.75 4.76 5.07 1jiwP1 ASN 343 HB2 0.04 -0.24 0.19 -0.04 2.88 2.83 1jiwP1 ASN 343 HB3 0.06 0.04 -0.30 -0.04 2.79 2.54 1jiwP1 ASN 343 HD21 0.03 0.30 0.05 -0.04 7.03 7.37 1jiwP1 ASN 343 HD22 0.04 0.36 0.03 -0.04 7.74 8.12 1jiwP1 ASP 344 H 0.04 0.08 0.13 -0.55 8.40 8.11 1jiwP1 ASP 344 HA 0.03 0.03 0.41 -0.75 4.63 4.35 1jiwP1 ASP 344 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 1jiwP1 ASP 344 HB3 0.03 -0.01 0.06 -0.04 2.70 2.75 1jiwP1 VAL 345 H 0.03 -0.03 -0.32 -0.55 8.24 7.37 1jiwP1 VAL 345 HA 0.02 0.12 0.73 -0.75 4.13 4.24 1jiwP1 VAL 345 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 1jiwP1 VAL 345 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.85 1jiwP1 VAL 345 HG23 0.02 0.03 -0.24 -0.04 0.95 0.71 1jiwP1 ALA 346 H 0.02 0.04 0.10 -0.55 8.40 8.02 1jiwP1 ALA 346 HA 0.02 0.08 0.24 -0.75 4.34 3.94 1jiwP1 ALA 346 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1jiwP1 ASN 347 H 0.04 0.16 0.18 -0.55 8.53 8.36 1jiwP1 ASN 347 HA 0.05 0.27 1.05 -0.75 4.76 5.37 1jiwP1 ASN 347 HB2 0.06 -0.14 0.01 -0.04 2.88 2.76 1jiwP1 ASN 347 HB3 0.06 0.12 0.12 -0.04 2.79 3.06 1jiwP1 ASN 347 HD21 0.03 -0.21 -0.11 -0.04 7.03 6.71 1jiwP1 ASN 347 HD22 0.04 0.33 0.10 -0.04 7.74 8.17 1jiwP1 VAL 348 H 0.07 0.30 0.15 -0.55 8.24 8.21 1jiwP1 VAL 348 HA 0.18 0.32 1.03 -0.75 4.13 4.91 1jiwP1 VAL 348 HB 0.06 -0.06 0.14 -0.04 2.12 2.22 1jiwP1 VAL 348 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.95 1jiwP1 VAL 348 HG23 0.11 0.00 -0.07 -0.04 0.95 0.96 1jiwP1 LEU 349 H 0.23 0.54 0.30 -0.55 8.37 8.89 1jiwP1 LEU 349 HA 0.11 0.27 1.06 -0.75 4.35 5.04 1jiwP1 LEU 349 HB2 0.18 -0.09 0.07 -0.04 1.64 1.75 1jiwP1 LEU 349 HB3 0.13 0.01 -0.05 -0.04 1.64 1.69 1jiwP1 LEU 349 HG 0.11 0.01 -0.33 -0.04 1.64 1.38 1jiwP1 LEU 349 HD13 0.10 -0.00 -0.25 -0.04 0.93 0.74 1jiwP1 LEU 349 HD23 0.09 0.03 -0.21 -0.04 0.89 0.76 1jiwP1 LYS 350 H 0.09 0.67 0.33 -0.55 8.42 8.96 1jiwP1 LYS 350 HA 0.24 0.24 1.05 -0.75 4.32 5.10 1jiwP1 LYS 350 HB2 -0.03 -0.01 0.18 -0.04 1.87 1.97 1jiwP1 LYS 350 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1jiwP1 LYS 350 HG2 -0.27 0.00 -0.10 -0.04 1.46 1.04 1jiwP1 LYS 350 HG3 -0.08 -0.01 -0.35 -0.04 1.46 0.98 1jiwP1 LYS 350 HD2 -0.23 -0.00 -0.08 -0.04 1.69 1.34 1jiwP1 LYS 350 HD3 -0.40 -0.02 -0.06 -0.04 1.68 1.16 1jiwP1 LYS 350 HE2 -0.41 0.01 -0.12 -0.04 2.99 2.43 1jiwP1 LYS 350 HE3 -0.50 0.01 -0.08 -0.04 2.99 2.37 1jiwP1 GLY 351 H 0.16 0.62 0.18 -0.55 8.43 8.83 1jiwP1 GLY 351 HA2 0.06 -0.09 0.41 -0.51 4.01 3.88 1jiwP1 GLY 351 HA3 0.05 0.13 0.32 -0.51 4.01 4.00 1jiwP1 GLY 352 H 0.07 -0.13 -0.24 -0.55 8.43 7.59 1jiwP1 GLY 352 HA2 0.02 -0.17 0.23 -0.51 4.01 3.58 1jiwP1 GLY 352 HA3 0.01 0.21 0.41 -0.51 4.01 4.14 1jiwP1 ALA 353 H 0.00 -0.02 0.08 -0.55 8.40 7.92 1jiwP1 ALA 353 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1jiwP1 ALA 353 HB3 -0.00 -0.05 0.13 -0.04 1.41 1.44 1jiwP1 GLY 354 H 0.00 -0.12 -0.02 -0.55 8.43 7.74 1jiwP1 GLY 354 HA2 -0.00 -0.14 0.25 -0.51 4.01 3.61 1jiwP1 GLY 354 HA3 0.00 0.33 0.27 -0.51 4.01 4.10 1jiwP1 ASN 355 H -0.01 0.07 0.05 -0.55 8.53 8.09 1jiwP1 ASN 355 HA -0.03 0.15 0.51 -0.75 4.76 4.64 1jiwP1 ASN 355 HB2 -0.02 -0.08 0.26 -0.04 2.88 3.00 1jiwP1 ASN 355 HB3 -0.02 0.23 0.19 -0.04 2.79 3.14 1jiwP1 ASN 355 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 1jiwP1 ASN 355 HD22 -0.01 0.01 0.09 -0.04 7.74 7.79 1jiwP1 ASP 356 H -0.04 0.33 0.01 -0.55 8.40 8.15 1jiwP1 ASP 356 HA -0.03 0.17 0.72 -0.75 4.63 4.74 1jiwP1 ASP 356 HB2 -0.05 -0.07 0.03 -0.04 2.71 2.58 1jiwP1 ASP 356 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.68 1jiwP1 ILE 357 H -0.04 0.77 0.41 -0.55 8.25 8.84 1jiwP1 ILE 357 HA -0.09 0.17 1.04 -0.75 4.18 4.55 1jiwP1 ILE 357 HB -0.03 -0.02 0.24 -0.04 1.89 2.04 1jiwP1 ILE 357 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 1jiwP1 ILE 357 HG13 -0.03 0.09 -0.30 -0.04 1.21 0.93 1jiwP1 ILE 357 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1jiwP1 ILE 357 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1jiwP1 LEU 358 H -0.15 0.68 0.37 -0.55 8.37 8.72 1jiwP1 LEU 358 HA 0.06 0.26 1.09 -0.75 4.35 5.01 1jiwP1 LEU 358 HB2 -0.10 -0.01 0.07 -0.04 1.64 1.55 1jiwP1 LEU 358 HB3 0.14 -0.02 -0.06 -0.04 1.64 1.66 1jiwP1 LEU 358 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 1jiwP1 LEU 358 HD13 -0.05 0.00 -0.38 -0.04 0.93 0.46 1jiwP1 LEU 358 HD23 0.24 -0.00 -0.22 -0.04 0.89 0.86 1jiwP1 TYR 359 H 0.15 0.71 0.30 -0.55 8.29 8.90 1jiwP1 TYR 359 HA -0.08 0.18 0.96 -0.75 4.56 4.86 1jiwP1 TYR 359 HB2 -0.03 -0.03 -0.08 -0.04 3.06 2.87 1jiwP1 TYR 359 HB3 -0.00 0.07 0.20 -0.04 2.98 3.21 1jiwP1 TYR 359 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.03 1jiwP1 TYR 359 HE2 0.02 -0.06 -0.07 -0.04 6.85 6.70 1jiwP1 GLY 360 H -0.29 0.19 0.12 -0.55 8.43 7.91 1jiwP1 GLY 360 HA2 -0.05 0.01 0.44 -0.51 4.01 3.90 1jiwP1 GLY 360 HA3 -0.12 0.07 0.33 -0.51 4.01 3.78 1jiwP1 GLY 361 H -0.94 -0.09 -0.06 -0.55 8.43 6.79 1jiwP1 GLY 361 HA2 -0.49 -0.16 0.25 -0.51 4.01 3.10 1jiwP1 GLY 361 HA3 -0.17 0.17 0.38 -0.51 4.01 3.88 1jiwP1 LEU 362 H 0.00 -0.02 0.04 -0.55 8.37 7.84 1jiwP1 LEU 362 HA 0.02 0.01 0.48 -0.75 4.35 4.11 1jiwP1 LEU 362 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 1jiwP1 LEU 362 HB3 0.03 -0.00 0.14 -0.04 1.64 1.76 1jiwP1 LEU 362 HG 0.05 -0.09 0.02 -0.04 1.64 1.58 1jiwP1 LEU 362 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1jiwP1 LEU 362 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 1jiwP1 GLY 363 H 0.02 -0.03 0.14 -0.55 8.43 8.01 1jiwP1 GLY 363 HA2 0.01 -0.10 0.33 -0.51 4.01 3.74 1jiwP1 GLY 363 HA3 0.01 0.17 0.29 -0.51 4.01 3.98 1jiwP1 ALA 364 H 0.01 0.05 0.06 -0.55 8.40 7.97 1jiwP1 ALA 364 HA 0.00 0.16 0.47 -0.75 4.34 4.21 1jiwP1 ALA 364 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1jiwP1 ASP 365 H 0.02 0.24 0.17 -0.55 8.40 8.29 1jiwP1 ASP 365 HA 0.04 0.12 0.79 -0.75 4.63 4.83 1jiwP1 ASP 365 HB2 0.03 -0.14 0.10 -0.04 2.71 2.66 1jiwP1 ASP 365 HB3 0.05 0.08 0.08 -0.04 2.70 2.87 1jiwP1 GLN 366 H 0.09 0.65 0.35 -0.55 8.47 9.01 1jiwP1 GLN 366 HA -0.02 0.18 0.94 -0.75 4.36 4.71 1jiwP1 GLN 366 HB2 0.22 -0.06 0.26 -0.04 2.15 2.52 1jiwP1 GLN 366 HB3 0.17 -0.03 0.07 -0.04 2.02 2.19 1jiwP1 GLN 366 HG2 0.07 0.06 -0.04 -0.04 2.40 2.45 1jiwP1 GLN 366 HG3 0.12 -0.03 -0.02 -0.04 2.39 2.42 1jiwP1 GLN 366 HE21 -0.01 0.03 -0.20 -0.04 6.97 6.75 1jiwP1 GLN 366 HE22 0.02 0.14 -0.30 -0.04 7.69 7.51 1jiwP1 LEU 367 H -0.07 0.59 0.34 -0.55 8.37 8.69 1jiwP1 LEU 367 HA 0.28 0.26 1.15 -0.75 4.35 5.28 1jiwP1 LEU 367 HB2 0.06 -0.07 0.10 -0.04 1.64 1.69 1jiwP1 LEU 367 HB3 0.46 0.00 -0.04 -0.04 1.64 2.02 1jiwP1 LEU 367 HG 0.08 0.07 -0.26 -0.04 1.64 1.48 1jiwP1 LEU 367 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 1jiwP1 LEU 367 HD23 0.14 0.04 -0.23 -0.04 0.89 0.79 1jiwP1 TRP 368 H 0.52 0.91 0.41 -0.55 7.97 9.27 1jiwP1 TRP 368 HA 0.16 0.03 0.94 -0.75 4.62 5.00 1jiwP1 TRP 368 HB2 0.08 -0.01 0.23 -0.04 3.23 3.49 1jiwP1 TRP 368 HB3 0.08 -0.03 0.02 -0.04 3.23 3.26 1jiwP1 TRP 368 HD1 0.07 0.17 -0.17 -0.04 7.22 7.25 1jiwP1 TRP 368 HE1 0.03 0.03 -0.12 -0.04 10.20 10.10 1jiwP1 TRP 368 HE3 0.05 -0.05 -0.07 -0.04 7.59 7.48 1jiwP1 TRP 368 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 1jiwP1 TRP 368 HZ3 0.03 0.03 -0.03 -0.04 7.13 7.11 1jiwP1 TRP 368 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 1jiwP1 GLY 369 H 0.42 0.14 0.09 -0.55 8.43 8.53 1jiwP1 GLY 369 HA2 0.12 0.05 0.56 -0.51 4.01 4.24 1jiwP1 GLY 369 HA3 0.21 0.06 0.27 -0.51 4.01 4.04 1jiwP1 GLY 370 H 0.26 -0.08 -0.03 -0.55 8.43 8.04 1jiwP1 GLY 370 HA2 0.15 -0.05 0.24 -0.51 4.01 3.84 1jiwP1 GLY 370 HA3 0.10 0.12 0.49 -0.51 4.01 4.21 1jiwP1 ALA 371 H 0.05 -0.02 -0.05 -0.55 8.40 7.84 1jiwP1 ALA 371 HA 0.03 0.04 0.45 -0.75 4.34 4.11 1jiwP1 ALA 371 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1jiwP1 GLY 372 H 0.00 0.01 0.11 -0.55 8.43 8.01 1jiwP1 GLY 372 HA2 -0.01 -0.07 0.28 -0.51 4.01 3.70 1jiwP1 GLY 372 HA3 -0.01 0.28 0.48 -0.51 4.01 4.26 1jiwP1 ALA 373 H -0.02 0.08 0.03 -0.55 8.40 7.95 1jiwP1 ALA 373 HA -0.04 0.10 0.55 -0.75 4.34 4.19 1jiwP1 ALA 373 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 1jiwP1 ASP 374 H -0.06 0.15 0.11 -0.55 8.40 8.05 1jiwP1 ASP 374 HA -0.12 0.33 0.90 -0.75 4.63 4.99 1jiwP1 ASP 374 HB2 -0.12 -0.12 0.04 -0.04 2.71 2.47 1jiwP1 ASP 374 HB3 -0.39 -0.04 0.02 -0.04 2.70 2.25 1jiwP1 THR 375 H -0.25 0.64 0.37 -0.55 8.28 8.49 1jiwP1 THR 375 HA -0.00 0.22 1.12 -0.75 4.39 4.98 1jiwP1 THR 375 HB -0.03 -0.02 0.17 -0.04 4.32 4.39 1jiwP1 THR 375 HG23 0.10 -0.04 -0.17 -0.04 1.22 1.07 1jiwP1 PHE 376 H 0.35 0.69 0.37 -0.55 8.34 9.19 1jiwP1 PHE 376 HA 0.09 0.24 1.00 -0.75 4.62 5.20 1jiwP1 PHE 376 HB2 0.33 -0.05 0.25 -0.04 3.15 3.63 1jiwP1 PHE 376 HB3 0.19 0.03 0.05 -0.04 3.06 3.29 1jiwP1 PHE 376 HD2 0.23 0.11 -0.06 -0.04 7.28 7.53 1jiwP1 PHE 376 HE2 0.12 -0.03 -0.27 -0.04 7.38 7.16 1jiwP1 PHE 376 HZ 0.10 -0.12 -0.12 -0.04 7.32 7.14 1jiwP1 VAL 377 H 0.08 0.79 0.37 -0.55 8.24 8.94 1jiwP1 VAL 377 HA 0.26 0.18 0.92 -0.75 4.13 4.73 1jiwP1 VAL 377 HB 0.20 0.06 0.03 -0.04 2.12 2.37 1jiwP1 VAL 377 HG13 0.27 -0.03 -0.21 -0.04 0.97 0.96 1jiwP1 VAL 377 HG23 0.11 0.02 -0.23 -0.04 0.95 0.80 1jiwP1 TYR 378 H 0.39 0.55 0.33 -0.55 8.29 9.02 1jiwP1 TYR 378 HA 0.22 0.11 0.87 -0.75 4.56 5.01 1jiwP1 TYR 378 HB2 0.22 0.02 0.09 -0.04 3.06 3.35 1jiwP1 TYR 378 HB3 0.23 -0.05 -0.06 -0.04 2.98 3.05 1jiwP1 TYR 378 HD2 0.28 0.05 -0.13 -0.04 7.15 7.30 1jiwP1 TYR 378 HE2 0.15 0.06 -0.11 -0.04 6.85 6.90 1jiwP1 GLY 379 H 0.36 0.17 0.12 -0.55 8.43 8.53 1jiwP1 GLY 379 HA2 0.36 0.15 0.73 -0.51 4.01 4.74 1jiwP1 GLY 379 HA3 0.40 0.09 0.23 -0.51 4.01 4.22 1jiwP1 ASP 380 H 0.21 0.18 0.04 -0.55 8.40 8.29 1jiwP1 ASP 380 HA -0.00 0.09 0.63 -0.75 4.63 4.59 1jiwP1 ASP 380 HB2 0.10 0.17 -0.23 -0.04 2.71 2.72 1jiwP1 ASP 380 HB3 0.11 -0.01 -0.01 -0.04 2.70 2.74 1jiwP1 ILE 381 H -0.15 0.19 0.11 -0.55 8.25 7.85 1jiwP1 ILE 381 HA 0.03 0.11 0.34 -0.75 4.18 3.91 1jiwP1 ILE 381 HB 0.03 0.13 0.03 -0.04 1.89 2.04 1jiwP1 ILE 381 HG12 -0.15 -0.08 0.12 -0.04 1.49 1.33 1jiwP1 ILE 381 HG13 -0.02 0.08 -0.09 -0.04 1.21 1.14 1jiwP1 ILE 381 HG23 -0.96 -0.01 0.01 -0.04 0.93 -0.07 1jiwP1 ILE 381 HD13 -0.15 0.02 -0.01 -0.04 0.88 0.70 1jiwP1 ALA 382 H 0.05 0.03 -0.34 -0.55 8.40 7.60 1jiwP1 ALA 382 HA 0.08 0.09 0.38 -0.75 4.34 4.14 1jiwP1 ALA 382 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 1jiwP1 GLU 383 H 0.17 0.40 -0.50 -0.55 8.60 8.13 1jiwP1 GLU 383 HA 0.07 0.08 0.37 -0.75 4.29 4.06 1jiwP1 GLU 383 HB2 0.28 0.05 0.11 -0.04 2.09 2.49 1jiwP1 GLU 383 HB3 0.07 0.14 0.05 -0.04 1.99 2.21 1jiwP1 GLU 383 HG2 -0.01 -0.02 -0.34 -0.04 2.34 1.92 1jiwP1 GLU 383 HG3 0.10 -0.10 -0.11 -0.04 2.34 2.19 1jiwP1 SER 384 H 0.22 0.32 -0.42 -0.55 8.46 8.03 1jiwP1 SER 384 HA -0.01 0.27 0.64 -0.75 4.49 4.63 1jiwP1 SER 384 HB2 0.20 0.01 -0.17 -0.04 3.95 3.95 1jiwP1 SER 384 HB3 -0.65 -0.13 0.16 -0.04 3.93 3.27 1jiwP1 SER 385 H 0.02 0.23 -0.09 -0.55 8.46 8.08 1jiwP1 SER 385 HA 0.06 0.24 0.50 -0.75 4.49 4.54 1jiwP1 SER 385 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 1jiwP1 SER 385 HB3 0.05 0.09 0.13 -0.04 3.93 4.15 1jiwP1 ALA 386 H 0.02 0.17 -0.17 -0.55 8.40 7.88 1jiwP1 ALA 386 HA -0.05 0.09 0.21 -0.75 4.34 3.83 1jiwP1 ALA 386 HB3 0.01 -0.03 -0.15 -0.04 1.41 1.20 1jiwP1 ALA 387 H -0.00 -0.04 -0.35 -0.55 8.40 7.46 1jiwP1 ALA 387 HA -0.01 0.12 0.43 -0.75 4.34 4.12 1jiwP1 ALA 387 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1jiwP1 ALA 388 H -0.02 0.05 -0.46 -0.55 8.40 7.43 1jiwP1 ALA 388 HA -0.02 0.20 0.67 -0.75 4.34 4.45 1jiwP1 ALA 388 HB3 -0.00 -0.03 -0.00 -0.04 1.41 1.34 1jiwP1 PRO 389 HA -0.10 -0.00 0.56 -0.51 4.44 4.38 1jiwP1 PRO 389 HB2 -0.13 -0.06 -0.08 -0.04 2.28 1.97 1jiwP1 PRO 389 HB3 -0.14 0.02 -0.10 -0.04 2.02 1.75 1jiwP1 PRO 389 HG2 -0.06 -0.00 -0.03 -0.04 2.03 1.89 1jiwP1 PRO 389 HG3 -0.07 -0.03 -0.07 -0.04 2.03 1.82 1jiwP1 PRO 389 HD2 -0.04 0.10 -0.13 -0.04 3.68 3.58 1jiwP1 PRO 389 HD3 -0.05 0.23 -0.38 -0.04 3.65 3.41 1jiwP1 ASP 390 H -0.08 0.09 0.34 -0.55 8.40 8.21 1jiwP1 ASP 390 HA -0.01 0.10 0.60 -0.75 4.63 4.57 1jiwP1 ASP 390 HB2 0.04 -0.11 0.13 -0.04 2.71 2.73 1jiwP1 ASP 390 HB3 0.03 0.01 0.13 -0.04 2.70 2.84 1jiwP1 THR 391 H -0.05 0.67 0.36 -0.55 8.28 8.71 1jiwP1 THR 391 HA -0.13 0.24 0.85 -0.75 4.39 4.60 1jiwP1 THR 391 HB -0.10 -0.04 0.08 -0.04 4.32 4.22 1jiwP1 THR 391 HG23 -0.15 -0.03 -0.36 -0.04 1.22 0.64 1jiwP1 LEU 392 H -0.21 0.71 0.25 -0.55 8.37 8.57 1jiwP1 LEU 392 HA -0.35 0.18 0.88 -0.75 4.35 4.30 1jiwP1 LEU 392 HB2 -0.29 -0.02 0.24 -0.04 1.64 1.53 1jiwP1 LEU 392 HB3 -0.50 -0.06 0.08 -0.04 1.64 1.13 1jiwP1 LEU 392 HG -0.26 0.11 -0.03 -0.04 1.64 1.42 1jiwP1 LEU 392 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 1jiwP1 LEU 392 HD23 -0.49 0.00 -0.12 -0.04 0.89 0.24 1jiwP1 ARG 393 H -0.56 0.53 0.23 -0.55 8.46 8.10 1jiwP1 ARG 393 HA -0.44 0.11 0.54 -0.75 4.34 3.79 1jiwP1 ARG 393 HB2 -2.52 -0.01 -0.03 -0.04 1.90 -0.70 1jiwP1 ARG 393 HB3 -1.89 0.01 0.10 -0.04 1.80 -0.02 1jiwP1 ARG 393 HG2 -0.57 0.07 -0.09 -0.04 1.67 1.04 1jiwP1 ARG 393 HG3 -0.76 -0.00 -0.08 -0.04 1.67 0.79 1jiwP1 ARG 393 HD2 -0.33 -0.00 -0.13 -0.04 3.22 2.71 1jiwP1 ARG 393 HD3 -0.19 0.02 -0.10 -0.04 3.22 2.91 1jiwP1 ASP 394 H -0.18 0.01 -0.16 -0.55 8.40 7.52 1jiwP1 ASP 394 HA -0.03 0.28 0.66 -0.75 4.63 4.79 1jiwP1 ASP 394 HB2 0.13 0.04 0.18 -0.04 2.71 3.02 1jiwP1 ASP 394 HB3 0.13 0.10 -0.13 -0.04 2.70 2.76 1jiwP1 PHE 395 H 0.07 0.33 0.02 -0.55 8.34 8.22 1jiwP1 PHE 395 HA 0.03 -0.03 0.41 -0.75 4.62 4.28 1jiwP1 PHE 395 HB2 -0.17 -0.04 0.01 -0.04 3.15 2.91 1jiwP1 PHE 395 HB3 -0.08 0.10 -0.17 -0.04 3.06 2.87 1jiwP1 PHE 395 HD2 -0.14 0.07 -0.32 -0.04 7.28 6.85 1jiwP1 PHE 395 HE2 0.12 -0.07 -0.23 -0.04 7.38 7.17 1jiwP1 PHE 395 HZ 0.08 0.09 -0.24 -0.04 7.32 7.22 1jiwP1 VAL 396 H -0.56 0.11 0.16 -0.55 8.24 7.40 1jiwP1 VAL 396 HA -0.05 0.19 1.00 -0.75 4.13 4.51 1jiwP1 VAL 396 HB -0.14 -0.07 0.21 -0.04 2.12 2.08 1jiwP1 VAL 396 HG13 -0.05 0.03 -0.08 -0.04 0.97 0.82 1jiwP1 VAL 396 HG23 -0.02 0.06 -0.10 -0.04 0.95 0.85 1jiwP1 SER 397 H 0.01 0.24 0.10 -0.55 8.46 8.26 1jiwP1 SER 397 HA 0.09 -0.00 0.45 -0.75 4.49 4.27 1jiwP1 SER 397 HB2 0.06 0.31 0.05 -0.04 3.95 4.32 1jiwP1 SER 397 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 1jiwP1 GLY 398 H 0.02 0.13 0.15 -0.55 8.43 8.19 1jiwP1 GLY 398 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1jiwP1 GLY 398 HA3 -0.02 0.12 0.55 -0.51 4.01 4.15 1jiwP1 GLN 399 H -0.11 0.33 -0.31 -0.55 8.47 7.83 1jiwP1 GLN 399 HA -0.04 0.16 0.97 -0.75 4.36 4.69 1jiwP1 GLN 399 HB2 -0.05 -0.02 -0.10 -0.04 2.15 1.94 1jiwP1 GLN 399 HB3 -0.11 0.05 0.12 -0.04 2.02 2.05 1jiwP1 GLN 399 HG2 -0.06 0.04 -0.21 -0.04 2.40 2.13 1jiwP1 GLN 399 HG3 -0.04 -0.08 -0.08 -0.04 2.39 2.15 1jiwP1 GLN 399 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.81 1jiwP1 GLN 399 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.44 1jiwP1 ASP 400 H -0.31 0.41 0.29 -0.55 8.40 8.24 1jiwP1 ASP 400 HA -0.08 0.26 0.82 -0.75 4.63 4.88 1jiwP1 ASP 400 HB2 -1.24 -0.13 0.06 -0.04 2.71 1.36 1jiwP1 ASP 400 HB3 0.03 0.04 0.13 -0.04 2.70 2.85 1jiwP1 LYS 401 H 0.18 0.56 0.41 -0.55 8.42 9.02 1jiwP1 LYS 401 HA 0.34 0.29 0.99 -0.75 4.32 5.18 1jiwP1 LYS 401 HB2 0.12 -0.05 0.02 -0.04 1.87 1.92 1jiwP1 LYS 401 HB3 0.17 -0.05 -0.11 -0.04 1.79 1.75 1jiwP1 LYS 401 HG2 0.06 0.08 -0.57 -0.04 1.46 0.99 1jiwP1 LYS 401 HG3 0.07 -0.06 -0.15 -0.04 1.46 1.27 1jiwP1 LYS 401 HD2 0.11 -0.05 -0.16 -0.04 1.69 1.55 1jiwP1 LYS 401 HD3 0.13 0.06 0.09 -0.04 1.68 1.91 1jiwP1 LYS 401 HE2 0.05 -0.09 -0.09 -0.04 2.99 2.82 1jiwP1 LYS 401 HE3 0.05 0.23 0.01 -0.04 2.99 3.24 1jiwP1 ILE 402 H 0.30 0.80 0.39 -0.55 8.25 9.19 1jiwP1 ILE 402 HA 0.45 0.14 0.88 -0.75 4.18 4.89 1jiwP1 ILE 402 HB 0.14 -0.01 0.17 -0.04 1.89 2.15 1jiwP1 ILE 402 HG12 0.07 0.03 -0.05 -0.04 1.49 1.49 1jiwP1 ILE 402 HG13 0.03 -0.02 -0.15 -0.04 1.21 1.04 1jiwP1 ILE 402 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.90 1jiwP1 ILE 402 HD13 -0.29 -0.00 -0.12 -0.04 0.88 0.43 1jiwP1 ASP 403 H 0.39 0.82 0.27 -0.55 8.40 9.33 1jiwP1 ASP 403 HA 0.18 0.13 1.01 -0.75 4.63 5.20 1jiwP1 ASP 403 HB2 0.19 0.05 -0.11 -0.04 2.71 2.79 1jiwP1 ASP 403 HB3 0.24 -0.01 0.07 -0.04 2.70 2.96 1jiwP1 LEU 404 H 0.13 0.86 0.34 -0.55 8.37 9.16 1jiwP1 LEU 404 HA 0.27 0.18 0.90 -0.75 4.35 4.94 1jiwP1 LEU 404 HB2 0.16 0.12 0.03 -0.04 1.64 1.91 1jiwP1 LEU 404 HB3 0.31 -0.09 0.10 -0.04 1.64 1.91 1jiwP1 LEU 404 HG 0.18 0.07 -0.22 -0.04 1.64 1.63 1jiwP1 LEU 404 HD13 0.21 -0.01 -0.15 -0.04 0.93 0.94 1jiwP1 LEU 404 HD23 0.15 0.01 -0.24 -0.04 0.89 0.77 1jiwP1 SER 405 H 0.09 0.04 -0.07 -0.55 8.46 7.97 1jiwP1 SER 405 HA -0.04 0.29 0.28 -0.75 4.49 4.27 1jiwP1 SER 405 HB2 -0.02 0.46 -0.02 -0.04 3.95 4.33 1jiwP1 SER 405 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 1jiwP1 GLY 406 H -0.02 0.08 -0.35 -0.55 8.43 7.59 1jiwP1 GLY 406 HA2 -0.57 0.14 0.55 -0.51 4.01 3.61 1jiwP1 GLY 406 HA3 -1.17 -0.02 0.27 -0.51 4.01 2.57 1jiwP1 LEU 407 H 0.09 0.46 -0.23 -0.55 8.37 8.15 1jiwP1 LEU 407 HA -0.05 0.10 0.33 -0.75 4.35 3.97 1jiwP1 LEU 407 HB2 0.10 0.16 0.09 -0.04 1.64 1.95 1jiwP1 LEU 407 HB3 -0.32 -0.19 -0.03 -0.04 1.64 1.05 1jiwP1 LEU 407 HG 0.08 0.14 -0.00 -0.04 1.64 1.82 1jiwP1 LEU 407 HD13 -0.32 -0.00 -0.07 -0.04 0.93 0.50 1jiwP1 LEU 407 HD23 -0.11 -0.03 -0.44 -0.04 0.89 0.28 1jiwP1 ASP 408 H -0.11 0.17 0.20 -0.55 8.40 8.12 1jiwP1 ASP 408 HA -0.06 0.14 0.38 -0.75 4.63 4.34 1jiwP1 ASP 408 HB2 -0.08 0.03 0.21 -0.04 2.71 2.84 1jiwP1 ASP 408 HB3 -0.12 -0.03 0.05 -0.04 2.70 2.56 1jiwP1 ALA 409 H -0.30 0.03 -0.22 -0.55 8.40 7.37 1jiwP1 ALA 409 HA -0.17 0.09 0.32 -0.75 4.34 3.83 1jiwP1 ALA 409 HB3 -0.46 0.01 -0.02 -0.04 1.41 0.91 1jiwP1 PHE 410 H -0.17 0.28 -0.42 -0.55 8.34 7.47 1jiwP1 PHE 410 HA 0.00 0.14 0.75 -0.75 4.62 4.76 1jiwP1 PHE 410 HB2 -0.03 0.08 0.09 -0.04 3.15 3.24 1jiwP1 PHE 410 HB3 -0.01 0.17 -0.03 -0.04 3.06 3.16 1jiwP1 PHE 410 HD2 0.01 0.30 -0.03 -0.04 7.28 7.51 1jiwP1 PHE 410 HE2 0.05 -0.05 -0.19 -0.04 7.38 7.15 1jiwP1 PHE 410 HZ 0.06 -0.05 -0.16 -0.04 7.32 7.13 1jiwP1 VAL 411 H 0.09 0.42 0.03 -0.55 8.24 8.23 1jiwP1 VAL 411 HA 0.04 0.13 0.38 -0.75 4.13 3.92 1jiwP1 VAL 411 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 1jiwP1 VAL 411 HG13 -0.04 0.01 0.06 -0.04 0.97 0.95 1jiwP1 VAL 411 HG23 -0.04 0.06 -0.17 -0.04 0.95 0.75 1jiwP1 ASN 412 H -0.01 0.36 -0.18 -0.55 8.53 8.15 1jiwP1 ASN 412 HA 0.00 0.23 1.00 -0.75 4.76 5.23 1jiwP1 ASN 412 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 1jiwP1 ASN 412 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 1jiwP1 ASN 412 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.94 1jiwP1 ASN 412 HD22 -0.02 -0.08 0.01 -0.04 7.74 7.60 1jiwP1 GLY 413 H -0.03 0.27 -0.04 -0.55 8.43 8.09 1jiwP1 GLY 413 HA2 -0.01 0.10 0.59 -0.51 4.01 4.18 1jiwP1 GLY 413 HA3 -0.04 -0.08 0.35 -0.51 4.01 3.73 1jiwP1 GLY 414 H 0.04 0.23 -0.19 -0.55 8.43 7.97 1jiwP1 GLY 414 HA2 0.08 0.13 0.33 -0.51 4.01 4.05 1jiwP1 GLY 414 HA3 0.04 -0.01 0.34 -0.51 4.01 3.87 1jiwP1 LEU 415 H 0.03 0.51 -0.13 -0.55 8.37 8.23 1jiwP1 LEU 415 HA 0.04 0.05 0.34 -0.75 4.35 4.03 1jiwP1 LEU 415 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.55 1jiwP1 LEU 415 HB3 -0.16 -0.13 -0.20 -0.04 1.64 1.11 1jiwP1 LEU 415 HG 0.04 0.05 -0.36 -0.04 1.64 1.32 1jiwP1 LEU 415 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1jiwP1 LEU 415 HD23 -0.04 -0.06 -0.13 -0.04 0.89 0.62 1jiwP1 VAL 416 H 0.06 0.20 0.15 -0.55 8.24 8.10 1jiwP1 VAL 416 HA 0.14 0.14 0.90 -0.75 4.13 4.55 1jiwP1 VAL 416 HB 0.04 -0.03 0.09 -0.04 2.12 2.17 1jiwP1 VAL 416 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 1jiwP1 VAL 416 HG23 0.05 0.05 -0.08 -0.04 0.95 0.93 1jiwP1 LEU 417 H 0.08 0.11 0.07 -0.55 8.37 8.08 1jiwP1 LEU 417 HA -0.06 0.27 0.59 -0.75 4.35 4.39 1jiwP1 LEU 417 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.55 1jiwP1 LEU 417 HB3 -0.40 -0.03 -0.08 -0.04 1.64 1.09 1jiwP1 LEU 417 HG 0.24 0.01 -0.09 -0.04 1.64 1.75 1jiwP1 LEU 417 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.74 1jiwP1 LEU 417 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 1jiwP1 GLN 418 H -0.15 0.50 0.10 -0.55 8.47 8.37 1jiwP1 GLN 418 HA -0.02 0.15 0.84 -0.75 4.36 4.58 1jiwP1 GLN 418 HB2 -0.01 0.09 -0.10 -0.04 2.15 2.09 1jiwP1 GLN 418 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1jiwP1 GLN 418 HG2 0.01 -0.03 -0.38 -0.04 2.40 1.96 1jiwP1 GLN 418 HG3 0.02 0.04 -0.05 -0.04 2.39 2.36 1jiwP1 GLN 418 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1jiwP1 GLN 418 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 1jiwP1 TYR 419 H 0.13 0.17 0.08 -0.55 8.29 8.12 1jiwP1 TYR 419 HA 0.01 0.21 0.77 -0.75 4.56 4.79 1jiwP1 TYR 419 HB2 0.00 -0.01 0.18 -0.04 3.06 3.18 1jiwP1 TYR 419 HB3 -0.01 0.03 0.06 -0.04 2.98 3.03 1jiwP1 TYR 419 HD2 0.00 0.04 -0.04 -0.04 7.15 7.10 1jiwP1 TYR 419 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 1jiwP1 VAL 420 H 0.03 0.66 0.43 -0.55 8.24 8.81 1jiwP1 VAL 420 HA 0.02 0.18 0.80 -0.75 4.13 4.38 1jiwP1 VAL 420 HB -0.02 -0.12 0.17 -0.04 2.12 2.11 1jiwP1 VAL 420 HG13 0.01 0.03 -0.28 -0.04 0.97 0.69 1jiwP1 VAL 420 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.59 1jiwP1 ASP 421 H -0.04 0.16 0.18 -0.55 8.40 8.15 1jiwP1 ASP 421 HA -0.07 0.18 0.82 -0.75 4.63 4.81 1jiwP1 ASP 421 HB2 -0.04 0.01 0.08 -0.04 2.71 2.72 1jiwP1 ASP 421 HB3 -0.05 0.02 0.11 -0.04 2.70 2.74 1jiwP1 ALA 422 H -0.11 0.13 0.02 -0.55 8.40 7.89 1jiwP1 ALA 422 HA -0.34 0.07 0.49 -0.75 4.34 3.81 1jiwP1 ALA 422 HB3 -0.07 0.05 -0.07 -0.04 1.41 1.28 1jiwP1 PHE 423 H -0.36 0.14 0.06 -0.55 8.34 7.63 1jiwP1 PHE 423 HA -0.01 0.04 0.41 -0.75 4.62 4.30 1jiwP1 PHE 423 HB2 0.03 0.24 0.06 -0.04 3.15 3.44 1jiwP1 PHE 423 HB3 0.01 -0.25 0.01 -0.04 3.06 2.79 1jiwP1 PHE 423 HD2 -0.00 0.10 -0.12 -0.04 7.28 7.22 1jiwP1 PHE 423 HE2 -0.03 0.10 -0.20 -0.04 7.38 7.21 1jiwP1 PHE 423 HZ -0.02 -0.01 -0.37 -0.04 7.32 6.88 1jiwP1 ALA 424 H 0.14 0.03 0.14 -0.55 8.40 8.16 1jiwP1 ALA 424 HA 0.07 0.24 0.74 -0.75 4.34 4.63 1jiwP1 ALA 424 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1jiwP1 GLY 425 H 0.06 -0.08 -0.01 -0.55 8.43 7.86 1jiwP1 GLY 425 HA2 -0.03 -0.09 0.09 -0.51 4.01 3.47 1jiwP1 GLY 425 HA3 -0.01 0.20 0.46 -0.51 4.01 4.15 1jiwP1 LYS 426 H 0.01 -0.07 -0.02 -0.55 8.42 7.79 1jiwP1 LYS 426 HA -0.01 0.25 0.88 -0.75 4.32 4.68 1jiwP1 LYS 426 HB2 0.01 0.11 -0.18 -0.04 1.87 1.77 1jiwP1 LYS 426 HB3 0.01 -0.14 0.04 -0.04 1.79 1.66 1jiwP1 LYS 426 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1jiwP1 LYS 426 HG3 -0.01 0.17 -0.22 -0.04 1.46 1.36 1jiwP1 LYS 426 HD2 -0.01 -0.03 0.12 -0.04 1.69 1.73 1jiwP1 LYS 426 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1jiwP1 LYS 426 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1jiwP1 LYS 426 HE3 -0.00 0.08 0.01 -0.04 2.99 3.04 1jiwP1 ALA 427 H -0.03 0.24 0.10 -0.55 8.40 8.16 1jiwP1 ALA 427 HA -0.08 -0.03 0.32 -0.75 4.34 3.80 1jiwP1 ALA 427 HB3 -0.03 0.09 -0.02 -0.04 1.41 1.41 1jiwP1 GLY 428 H -0.19 0.41 0.29 -0.55 8.43 8.39 1jiwP1 GLY 428 HA2 -0.25 -0.10 0.20 -0.51 4.01 3.36 1jiwP1 GLY 428 HA3 -0.08 0.33 0.67 -0.51 4.01 4.41 1jiwP1 GLN 429 H -0.07 0.35 -0.04 -0.55 8.47 8.17 1jiwP1 GLN 429 HA -0.05 0.29 0.66 -0.75 4.36 4.51 1jiwP1 GLN 429 HB2 0.19 -0.18 0.16 -0.04 2.15 2.27 1jiwP1 GLN 429 HB3 0.16 0.01 0.01 -0.04 2.02 2.16 1jiwP1 GLN 429 HG2 0.02 0.08 -0.00 -0.04 2.40 2.45 1jiwP1 GLN 429 HG3 0.01 0.30 0.04 -0.04 2.39 2.70 1jiwP1 GLN 429 HE21 0.04 0.02 -0.02 -0.04 6.97 6.96 1jiwP1 GLN 429 HE22 0.02 0.08 -0.04 -0.04 7.69 7.71 1jiwP1 ALA 430 H -0.12 0.62 0.34 -0.55 8.40 8.69 1jiwP1 ALA 430 HA 0.12 0.24 1.06 -0.75 4.34 5.01 1jiwP1 ALA 430 HB3 -0.32 -0.01 -0.12 -0.04 1.41 0.91 1jiwP1 ILE 431 H 0.09 0.71 0.33 -0.55 8.25 8.83 1jiwP1 ILE 431 HA 0.01 0.33 1.09 -0.75 4.18 4.85 1jiwP1 ILE 431 HB -0.12 -0.09 0.11 -0.04 1.89 1.76 1jiwP1 ILE 431 HG12 -0.32 0.13 -0.48 -0.04 1.49 0.78 1jiwP1 ILE 431 HG13 -0.56 -0.12 -0.44 -0.04 1.21 0.04 1jiwP1 ILE 431 HG23 -0.10 0.03 -0.18 -0.04 0.93 0.64 1jiwP1 ILE 431 HD13 -0.90 -0.02 -0.19 -0.04 0.88 -0.27 1jiwP1 LEU 432 H 0.10 0.25 0.17 -0.55 8.37 8.34 1jiwP1 LEU 432 HA 0.04 0.24 1.02 -0.75 4.35 4.90 1jiwP1 LEU 432 HB2 0.05 -0.05 0.15 -0.04 1.64 1.75 1jiwP1 LEU 432 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1jiwP1 LEU 432 HG 0.18 -0.06 -0.14 -0.04 1.64 1.58 1jiwP1 LEU 432 HD13 -0.19 0.02 -0.24 -0.04 0.93 0.48 1jiwP1 LEU 432 HD23 -0.02 0.07 -0.05 -0.04 0.89 0.85 1jiwP1 SER 433 H 0.01 0.70 0.39 -0.55 8.46 9.01 1jiwP1 SER 433 HA 0.02 0.20 1.02 -0.75 4.49 4.97 1jiwP1 SER 433 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 1jiwP1 SER 433 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 1jiwP1 TYR 434 H 0.06 0.26 0.17 -0.55 8.29 8.22 1jiwP1 TYR 434 HA -0.04 0.20 0.68 -0.75 4.56 4.64 1jiwP1 TYR 434 HB2 -0.03 0.08 -0.16 -0.04 3.06 2.91 1jiwP1 TYR 434 HB3 -0.02 -0.02 -0.03 -0.04 2.98 2.86 1jiwP1 TYR 434 HD2 -0.02 0.02 -0.29 -0.04 7.15 6.82 1jiwP1 TYR 434 HE2 -0.01 0.10 -0.27 -0.04 6.85 6.63 1jiwP1 ASP 435 H -0.49 0.87 0.19 -0.55 8.40 8.42 1jiwP1 ASP 435 HA -0.26 0.16 0.97 -0.75 4.63 4.74 1jiwP1 ASP 435 HB2 -0.15 0.08 0.04 -0.04 2.71 2.64 1jiwP1 ASP 435 HB3 -0.21 0.01 0.23 -0.04 2.70 2.69 1jiwP1 ALA 436 H -0.28 0.24 0.10 -0.55 8.40 7.92 1jiwP1 ALA 436 HA -0.31 0.09 0.34 -0.75 4.34 3.70 1jiwP1 ALA 436 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 1jiwP1 ALA 437 H -0.13 0.02 -0.18 -0.55 8.40 7.56 1jiwP1 ALA 437 HA -0.05 0.12 0.39 -0.75 4.34 4.04 1jiwP1 ALA 437 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 1jiwP1 SER 438 H -0.12 0.01 -0.06 -0.55 8.46 7.75 1jiwP1 SER 438 HA -0.05 0.17 0.55 -0.75 4.49 4.41 1jiwP1 SER 438 HB2 -0.05 0.06 0.12 -0.04 3.95 4.04 1jiwP1 SER 438 HB3 -0.06 -0.00 0.09 -0.04 3.93 3.92 1jiwP1 LYS 439 H -0.19 0.32 -0.36 -0.55 8.42 7.63 1jiwP1 LYS 439 HA -0.07 -0.04 0.24 -0.75 4.32 3.70 1jiwP1 LYS 439 HB2 0.02 0.07 -0.20 -0.04 1.87 1.73 1jiwP1 LYS 439 HB3 0.02 0.26 0.19 -0.04 1.79 2.22 1jiwP1 LYS 439 HG2 0.13 -0.13 0.14 -0.04 1.46 1.56 1jiwP1 LYS 439 HG3 0.19 -0.06 0.08 -0.04 1.46 1.62 1jiwP1 LYS 439 HD2 0.06 0.02 -0.00 -0.04 1.69 1.72 1jiwP1 LYS 439 HD3 0.05 0.04 -0.01 -0.04 1.68 1.72 1jiwP1 LYS 439 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 1jiwP1 LYS 439 HE3 0.08 -0.05 0.01 -0.04 2.99 2.98 1jiwP1 ALA 440 H -0.14 -0.06 -0.41 -0.55 8.40 7.25 1jiwP1 ALA 440 HA 0.01 0.31 0.87 -0.75 4.34 4.78 1jiwP1 ALA 440 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 1jiwP1 GLY 441 H 0.02 0.70 0.36 -0.55 8.43 8.97 1jiwP1 GLY 441 HA2 0.06 0.05 0.69 -0.51 4.01 4.30 1jiwP1 GLY 441 HA3 0.16 0.04 0.39 -0.51 4.01 4.09 1jiwP1 SER 442 H 0.00 0.56 0.38 -0.55 8.46 8.86 1jiwP1 SER 442 HA -0.08 0.25 0.64 -0.75 4.49 4.54 1jiwP1 SER 442 HB2 -0.05 0.03 0.04 -0.04 3.95 3.92 1jiwP1 SER 442 HB3 -0.04 0.13 -0.15 -0.04 3.93 3.82 1jiwP1 LEU 443 H -0.08 0.54 0.33 -0.55 8.37 8.62 1jiwP1 LEU 443 HA 0.03 0.28 1.01 -0.75 4.35 4.90 1jiwP1 LEU 443 HB2 -0.02 0.01 -0.04 -0.04 1.64 1.55 1jiwP1 LEU 443 HB3 -0.06 -0.02 0.14 -0.04 1.64 1.66 1jiwP1 LEU 443 HG 0.13 -0.04 -0.36 -0.04 1.64 1.32 1jiwP1 LEU 443 HD13 0.15 0.01 -0.15 -0.04 0.93 0.90 1jiwP1 LEU 443 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.81 1jiwP1 ALA 444 H 0.07 0.56 0.30 -0.55 8.40 8.78 1jiwP1 ALA 444 HA 0.08 0.32 1.15 -0.75 4.34 5.13 1jiwP1 ALA 444 HB3 0.16 -0.01 0.04 -0.04 1.41 1.56 1jiwP1 ILE 445 H 0.15 0.75 0.38 -0.55 8.25 8.99 1jiwP1 ILE 445 HA 0.03 0.34 1.13 -0.75 4.18 4.92 1jiwP1 ILE 445 HB -0.06 -0.06 -0.00 -0.04 1.89 1.72 1jiwP1 ILE 445 HG12 -0.06 0.07 -0.25 -0.04 1.49 1.20 1jiwP1 ILE 445 HG13 0.17 -0.06 -0.52 -0.04 1.21 0.76 1jiwP1 ILE 445 HG23 -1.02 0.00 -0.33 -0.04 0.93 -0.46 1jiwP1 ILE 445 HD13 0.05 0.01 -0.19 -0.04 0.88 0.70 1jiwP1 ASP 446 H -0.29 0.77 0.13 -0.55 8.40 8.46 1jiwP1 ASP 446 HA -0.29 0.11 0.92 -0.75 4.63 4.61 1jiwP1 ASP 446 HB2 -1.22 0.04 -0.34 -0.04 2.71 1.16 1jiwP1 ASP 446 HB3 -0.54 0.16 0.13 -0.04 2.70 2.41 1jiwP1 PHE 447 H 0.05 0.21 0.02 -0.55 8.34 8.07 1jiwP1 PHE 447 HA -0.12 0.09 0.53 -0.75 4.62 4.35 1jiwP1 PHE 447 HB2 -0.09 -0.01 0.08 -0.04 3.15 3.08 1jiwP1 PHE 447 HB3 -0.14 0.08 -0.04 -0.04 3.06 2.92 1jiwP1 PHE 447 HD2 -0.17 0.03 -0.07 -0.04 7.28 7.03 1jiwP1 PHE 447 HE2 -0.58 0.06 -0.11 -0.04 7.38 6.70 1jiwP1 PHE 447 HZ -0.35 0.06 -0.12 -0.04 7.32 6.86 1jiwP1 SER 448 H 0.03 0.04 -0.01 -0.55 8.46 7.97 1jiwP1 SER 448 HA 0.00 0.20 0.46 -0.75 4.49 4.40 1jiwP1 SER 448 HB2 -0.02 0.12 0.02 -0.04 3.95 4.02 1jiwP1 SER 448 HB3 0.00 0.02 0.08 -0.04 3.93 4.00 1jiwP1 GLY 449 H -0.09 -0.05 -0.34 -0.55 8.43 7.40 1jiwP1 GLY 449 HA2 -0.08 -0.02 -0.18 -0.51 4.01 3.22 1jiwP1 GLY 449 HA3 -0.05 0.26 0.48 -0.51 4.01 4.19 1jiwP1 ASP 450 H -0.11 -0.01 -0.10 -0.55 8.40 7.63 1jiwP1 ASP 450 HA -0.12 0.32 0.66 -0.75 4.63 4.74 1jiwP1 ASP 450 HB2 -0.20 0.10 0.10 -0.04 2.71 2.68 1jiwP1 ASP 450 HB3 -0.10 0.05 -0.07 -0.04 2.70 2.54 1jiwP1 ALA 451 H -0.12 -0.03 -0.45 -0.55 8.40 7.25 1jiwP1 ALA 451 HA 0.01 -0.18 0.19 -0.75 4.34 3.61 1jiwP1 ALA 451 HB3 0.03 0.13 -0.07 -0.04 1.41 1.46 1jiwP1 HIS 452 H -0.13 -0.06 -0.45 -0.55 8.41 7.22 1jiwP1 HIS 452 HA -0.06 0.22 0.89 -0.75 4.63 4.92 1jiwP1 HIS 452 HB2 -0.07 -0.10 -0.06 -0.04 3.26 3.00 1jiwP1 HIS 452 HB3 -0.04 0.10 -0.07 -0.04 3.20 3.14 1jiwP1 HIS 452 HD2 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1jiwP1 HIS 452 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1jiwP1 ALA 453 H -0.03 0.20 0.05 -0.55 8.40 8.07 1jiwP1 ALA 453 HA -0.34 0.03 0.26 -0.75 4.34 3.53 1jiwP1 ALA 453 HB3 0.14 0.04 0.03 -0.04 1.41 1.57 1jiwP1 ASP 454 H 0.02 0.47 0.54 -0.55 8.40 8.88 1jiwP1 ASP 454 HA 0.06 0.19 0.93 -0.75 4.63 5.06 1jiwP1 ASP 454 HB2 0.10 0.01 0.20 -0.04 2.71 2.98 1jiwP1 ASP 454 HB3 0.05 0.09 0.07 -0.04 2.70 2.87 1jiwP1 PHE 455 H 0.17 0.27 0.28 -0.55 8.34 8.50 1jiwP1 PHE 455 HA 0.06 0.34 0.81 -0.75 4.62 5.07 1jiwP1 PHE 455 HB2 0.30 -0.05 -0.09 -0.04 3.15 3.27 1jiwP1 PHE 455 HB3 0.28 -0.12 0.11 -0.04 3.06 3.29 1jiwP1 PHE 455 HD2 0.08 0.02 -0.06 -0.04 7.28 7.28 1jiwP1 PHE 455 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 1jiwP1 PHE 455 HZ -0.72 -0.01 -0.13 -0.04 7.32 6.42 1jiwP1 ALA 456 H -0.56 0.83 0.15 -0.55 8.40 8.27 1jiwP1 ALA 456 HA -0.20 0.31 0.87 -0.75 4.34 4.56 1jiwP1 ALA 456 HB3 -0.09 0.00 -0.08 -0.04 1.41 1.20 1jiwP1 ILE 457 H -0.20 0.49 0.32 -0.55 8.25 8.31 1jiwP1 ILE 457 HA -0.24 0.21 0.97 -0.75 4.18 4.37 1jiwP1 ILE 457 HB -0.22 -0.10 0.10 -0.04 1.89 1.63 1jiwP1 ILE 457 HG12 -0.50 0.08 -0.05 -0.04 1.49 0.98 1jiwP1 ILE 457 HG13 -0.72 -0.09 -0.43 -0.04 1.21 -0.07 1jiwP1 ILE 457 HG23 -0.17 0.03 -0.18 -0.04 0.93 0.56 1jiwP1 ILE 457 HD13 -0.47 -0.02 -0.11 -0.04 0.88 0.24 1jiwP1 ASN 458 H -0.13 0.74 0.25 -0.55 8.53 8.84 1jiwP1 ASN 458 HA -0.10 0.12 0.84 -0.75 4.76 4.87 1jiwP1 ASN 458 HB2 -0.09 0.09 0.16 -0.04 2.88 3.00 1jiwP1 ASN 458 HB3 -0.08 0.00 0.08 -0.04 2.79 2.75 1jiwP1 ASN 458 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.87 1jiwP1 ASN 458 HD22 -0.06 0.08 -0.09 -0.04 7.74 7.63 1jiwP1 LEU 459 H -0.08 0.66 0.33 -0.55 8.37 8.73 1jiwP1 LEU 459 HA -0.16 0.14 1.03 -0.75 4.35 4.61 1jiwP1 LEU 459 HB2 -0.07 -0.16 -0.09 -0.04 1.64 1.29 1jiwP1 LEU 459 HB3 -0.14 0.19 -0.06 -0.04 1.64 1.59 1jiwP1 LEU 459 HG -0.19 0.03 -0.52 -0.04 1.64 0.91 1jiwP1 LEU 459 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.47 1jiwP1 LEU 459 HD23 -0.48 0.00 -0.15 -0.04 0.89 0.23 1jiwP1 ILE 460 H -0.10 0.59 0.20 -0.55 8.25 8.38 1jiwP1 ILE 460 HA -0.01 0.15 0.83 -0.75 4.18 4.40 1jiwP1 ILE 460 HB -0.16 -0.07 0.20 -0.04 1.89 1.82 1jiwP1 ILE 460 HG12 -0.15 -0.07 -0.26 -0.04 1.49 0.97 1jiwP1 ILE 460 HG13 -0.16 -0.01 -0.01 -0.04 1.21 0.99 1jiwP1 ILE 460 HG23 -0.04 0.01 0.00 -0.04 0.93 0.86 1jiwP1 ILE 460 HD13 -0.05 0.04 -0.03 -0.04 0.88 0.79 1jiwP1 GLY 461 H 0.14 0.41 -0.00 -0.55 8.43 8.43 1jiwP1 GLY 461 HA2 0.10 -0.04 0.38 -0.51 4.01 3.94 1jiwP1 GLY 461 HA3 0.08 0.36 0.86 -0.51 4.01 4.80 1jiwP1 GLN 462 H -0.21 0.11 0.09 -0.55 8.47 7.91 1jiwP1 GLN 462 HA -0.36 0.11 0.48 -0.75 4.36 3.85 1jiwP1 GLN 462 HB2 -2.41 0.01 -0.03 -0.04 2.15 -0.32 1jiwP1 GLN 462 HB3 -0.55 -0.02 0.05 -0.04 2.02 1.46 1jiwP1 GLN 462 HG2 -0.26 -0.07 -0.46 -0.04 2.40 1.56 1jiwP1 GLN 462 HG3 -0.44 0.05 -0.08 -0.04 2.39 1.88 1jiwP1 GLN 462 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.85 1jiwP1 GLN 462 HE22 -0.07 0.05 -0.11 -0.04 7.69 7.51 1jiwP1 ALA 463 H -0.17 0.28 0.13 -0.55 8.40 8.09 1jiwP1 ALA 463 HA 0.13 0.08 0.77 -0.75 4.34 4.56 1jiwP1 ALA 463 HB3 -0.40 0.03 -0.10 -0.04 1.41 0.90 1jiwP1 THR 464 H 0.03 0.09 0.11 -0.55 8.28 7.96 1jiwP1 THR 464 HA -0.09 0.30 0.88 -0.75 4.39 4.72 1jiwP1 THR 464 HB -0.08 -0.02 0.16 -0.04 4.32 4.34 1jiwP1 THR 464 HG23 -0.05 0.04 -0.15 -0.04 1.22 1.02 1jiwP1 GLN 465 H -0.20 0.21 0.14 -0.55 8.47 8.08 1jiwP1 GLN 465 HA -0.31 0.11 0.39 -0.75 4.36 3.79 1jiwP1 GLN 465 HB2 -0.25 -0.02 0.13 -0.04 2.15 1.98 1jiwP1 GLN 465 HB3 -0.30 0.09 0.03 -0.04 2.02 1.79 1jiwP1 GLN 465 HG2 -2.41 0.02 0.04 -0.04 2.40 0.01 1jiwP1 GLN 465 HG3 -0.68 -0.03 0.08 -0.04 2.39 1.72 1jiwP1 GLN 465 HE21 -0.09 0.05 0.03 -0.04 6.97 6.93 1jiwP1 GLN 465 HE22 -0.30 -0.00 0.03 -0.04 7.69 7.38 1jiwP1 ALA 466 H -0.06 0.02 -0.23 -0.55 8.40 7.59 1jiwP1 ALA 466 HA -0.00 0.18 0.43 -0.75 4.34 4.19 1jiwP1 ALA 466 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1jiwP1 ASP 467 H 0.03 0.29 -0.46 -0.55 8.40 7.71 1jiwP1 ASP 467 HA 0.12 0.21 0.64 -0.75 4.63 4.84 1jiwP1 ASP 467 HB2 0.16 0.10 0.07 -0.04 2.71 3.00 1jiwP1 ASP 467 HB3 0.47 0.07 0.16 -0.04 2.70 3.35 1jiwP1 ILE 468 H 0.06 0.38 -0.40 -0.55 8.25 7.74 1jiwP1 ILE 468 HA 0.13 0.18 1.06 -0.75 4.18 4.80 1jiwP1 ILE 468 HB 0.14 0.09 0.11 -0.04 1.89 2.19 1jiwP1 ILE 468 HG12 0.07 -0.01 -0.14 -0.04 1.49 1.37 1jiwP1 ILE 468 HG13 0.06 -0.02 -0.26 -0.04 1.21 0.95 1jiwP1 ILE 468 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.79 1jiwP1 ILE 468 HD13 0.14 -0.02 -0.16 -0.04 0.88 0.80 1jiwP1 VAL 469 H 0.11 0.73 0.35 -0.55 8.24 8.88 1jiwP1 VAL 469 HA 0.01 0.18 0.76 -0.75 4.13 4.34 1jiwP1 VAL 469 HB 0.09 -0.14 0.17 -0.04 2.12 2.20 1jiwP1 VAL 469 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1jiwP1 VAL 469 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 1jiwP1 VAL 470 H -0.10 0.24 0.06 -0.55 8.24 7.89 1jiwP1 VAL 470 HA -0.33 0.07 0.57 -0.75 4.13 3.68 1jiwP1 VAL 470 HB -1.34 0.06 -0.03 -0.04 2.12 0.76 1jiwP1 VAL 470 HG13 -0.35 -0.00 -0.31 -0.04 0.97 0.27 1jiwP1 VAL 470 HG23 -0.22 0.03 0.03 -0.04 0.95 0.75