============================================================================= 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 11.957 36.510 -50.063 -99.200 -91.000 HIS 18 0.900 15.030 37.928 -68.455 -99.200 -91.000 PHE 19 1.000 24.188 39.818 -66.138 -99.200 -91.000 HIS 25 0.900 28.702 49.654 -60.207 -99.200 -91.000 TYR 29 0.840 21.734 35.666 -62.812 -99.200 -91.000 PHE 32 1.000 7.529 43.861 -67.043 -99.200 -91.000 HIS 34 0.900 6.332 36.045 -59.008 -99.200 -91.000 PHE 38 1.000 3.527 36.889 -48.568 -99.200 -91.000 PHE 44 1.000 3.827 41.816 -40.093 -99.200 -91.000 PHE 54 1.000 7.504 44.737 -36.986 -99.200 -91.000 TRP 63 1.040 10.168 59.888 -41.502 -99.200 -91.000 TRP6 63 1.020 10.972 59.556 -43.696 -99.200 -91.000 PHE 64 1.000 7.672 55.579 -45.755 -99.200 -91.000 HIS 66 0.900 4.179 60.163 -36.890 -99.200 -91.000 PHE 73 1.000 9.485 59.556 -36.398 -99.200 -91.000 HIS 77 0.900 11.651 57.186 -33.371 -99.200 -91.000 HIS 80 0.900 21.723 56.046 -38.354 -99.200 -91.000 TRP 82 1.040 14.038 56.531 -46.028 -99.200 -91.000 TRP6 82 1.020 13.330 56.879 -48.252 -99.200 -91.000 TRP 85 1.040 18.334 58.138 -50.882 -99.200 -91.000 TRP6 85 1.020 19.117 57.972 -53.111 -99.200 -91.000 PHE 87 1.000 27.474 61.989 -46.566 -99.200 -91.000 TRP 90 1.040 26.222 69.405 -45.310 -99.200 -91.000 TRP6 90 1.020 27.797 68.079 -44.150 -99.200 -91.000 TYR 96 0.840 31.226 68.044 -47.632 -99.200 -91.000 HIS 97 0.900 33.045 75.078 -47.733 -99.200 -91.000 PHE 104 1.000 27.697 59.509 -50.791 -99.200 -91.000 HIS 106 0.900 28.930 53.964 -57.167 -99.200 -91.000 PHE 114 1.000 35.380 57.823 -49.991 -99.200 -91.000 TYR 118 0.840 29.806 57.046 -46.516 -99.200 -91.000 HIS 119 0.900 31.371 53.966 -42.765 -99.200 -91.000 PHE 125 1.000 23.387 64.954 -43.035 -99.200 -91.000 HIS 131 0.900 22.655 67.160 -31.260 -99.200 -91.000 PHE 135 1.000 23.304 70.393 -41.382 -99.200 -91.000 TYR 139 0.840 22.141 71.451 -45.935 -99.200 -91.000 TYR 146 0.840 7.794 55.426 -51.067 -99.200 -91.000 TRP 150 1.040 2.277 56.740 -49.161 -99.200 -91.000 TRP6 150 1.020 2.485 55.187 -47.384 -99.200 -91.000 TRP 153 1.040 -0.469 64.452 -56.017 -99.200 -91.000 TRP6 153 1.020 0.697 62.489 -56.623 -99.200 -91.000 HIS 154 0.900 3.159 70.541 -52.098 -99.200 -91.000 HIS 174 0.900 -19.140 55.918 -50.250 -99.200 -91.000 TYR 176 0.840 -19.091 45.887 -49.836 -99.200 -91.000 TRP 185 1.040 4.966 57.322 -61.909 -99.200 -91.000 TRP6 185 1.020 7.133 56.510 -61.578 -99.200 -91.000 HIS 199 0.900 8.054 50.130 -51.865 -99.200 -91.000 TYR 202 0.840 -0.632 52.577 -50.635 -99.200 -91.000 PHE 204 1.000 -5.791 50.726 -48.392 -99.200 -91.000 TYR 205 0.840 -11.944 43.163 -53.182 -99.200 -91.000 TYR 216 0.840 2.980 47.643 -61.062 -99.200 -91.000 PHE 223 1.000 20.159 38.263 -49.092 -99.200 -91.000 PHE 228 1.000 14.382 45.860 -43.896 -99.200 -91.000 TYR 233 0.840 3.759 49.292 -49.213 -99.200 -91.000 HIS 238 0.900 -2.265 42.855 -39.221 -99.200 -91.000 HIS 242 0.900 -6.402 49.000 -33.924 -99.200 -91.000 PHE 251 1.000 1.759 43.098 -49.350 -99.200 -91.000 HIS 253 0.900 5.464 42.930 -52.680 -99.200 -91.000 PHE 255 1.000 7.801 41.642 -56.119 -99.200 -91.000 HIS 259 0.900 16.446 44.425 -59.229 -99.200 -91.000 TYR 261 0.840 21.251 44.808 -57.599 -99.200 -91.000 HIS 264 0.900 22.642 41.111 -52.872 -99.200 -91.000 HIS 289 0.900 -9.509 51.445 -32.176 -99.200 -91.000 PHE 292 1.000 -3.274 58.853 -41.150 -99.200 -91.000 PHE 294 1.000 -1.765 52.945 -33.660 -99.200 -91.000 TYR 304 0.840 11.368 37.829 -36.646 -99.200 -91.000 TYR 307 0.840 16.485 28.839 -39.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1njeA1 MET 1 HA 0.04 0.01 0.16 -0.75 4.52 3.98 1njeA1 MET 1 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 1njeA1 MET 1 HB3 0.05 -0.11 -0.04 -0.04 2.03 1.90 1njeA1 MET 1 HG2 0.03 0.02 -0.02 -0.04 2.63 2.63 1njeA1 MET 1 HG3 0.04 0.07 -0.09 -0.04 2.56 2.53 1njeA1 MET 1 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1njeA1 LEU 2 H 0.07 0.16 0.07 -0.55 8.37 8.12 1njeA1 LEU 2 HA 0.07 0.09 0.33 -0.75 4.35 4.08 1njeA1 LEU 2 HB2 0.09 0.04 0.08 -0.04 1.64 1.81 1njeA1 LEU 2 HB3 0.11 -0.03 0.06 -0.04 1.64 1.74 1njeA1 LEU 2 HG 0.21 -0.05 -0.23 -0.04 1.64 1.54 1njeA1 LEU 2 HD13 0.18 0.01 0.03 -0.04 0.93 1.11 1njeA1 LEU 2 HD23 0.09 0.08 -0.31 -0.04 0.89 0.72 1njeA1 GLU 3 H 0.13 0.11 -0.09 -0.55 8.60 8.21 1njeA1 GLU 3 HA 0.43 0.15 0.53 -0.75 4.29 4.65 1njeA1 GLU 3 HB2 0.21 -0.03 0.11 -0.04 2.09 2.34 1njeA1 GLU 3 HB3 0.14 0.04 -0.01 -0.04 1.99 2.12 1njeA1 GLU 3 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 1njeA1 GLU 3 HG3 0.14 0.03 -0.13 -0.04 2.34 2.33 1njeA1 GLN 4 H 0.07 0.38 -0.59 -0.55 8.47 7.79 1njeA1 GLN 4 HA 0.06 -0.07 0.15 -0.75 4.36 3.74 1njeA1 GLN 4 HB2 0.02 0.15 0.09 -0.04 2.15 2.37 1njeA1 GLN 4 HB3 -0.01 0.08 0.01 -0.04 2.02 2.07 1njeA1 GLN 4 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.39 1njeA1 GLN 4 HG3 -0.00 -0.12 -0.01 -0.04 2.39 2.22 1njeA1 GLN 4 HE21 -0.00 0.10 -0.00 -0.04 6.97 7.02 1njeA1 GLN 4 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 1njeA1 PRO 5 HA -0.02 0.06 0.57 -0.51 4.44 4.54 1njeA1 PRO 5 HB2 -0.23 -0.01 0.07 -0.04 2.28 2.07 1njeA1 PRO 5 HB3 -0.16 -0.04 0.15 -0.04 2.02 1.92 1njeA1 PRO 5 HG2 -0.67 0.17 0.17 -0.04 2.03 1.66 1njeA1 PRO 5 HG3 -0.22 0.00 0.11 -0.04 2.03 1.88 1njeA1 PRO 5 HD2 -0.10 0.40 -0.17 -0.04 3.68 3.77 1njeA1 PRO 5 HD3 -0.08 0.19 0.01 -0.04 3.65 3.72 1njeA1 TYR 6 H 0.34 0.52 -0.06 -0.55 8.29 8.54 1njeA1 TYR 6 HA 0.15 -0.00 0.33 -0.75 4.56 4.29 1njeA1 TYR 6 HB2 0.25 -0.02 0.08 -0.04 3.06 3.33 1njeA1 TYR 6 HB3 0.15 0.13 0.14 -0.04 2.98 3.37 1njeA1 TYR 6 HD2 0.09 -0.01 -0.11 -0.04 7.15 7.07 1njeA1 TYR 6 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 1njeA1 LEU 7 H 0.11 0.30 -0.16 -0.55 8.37 8.08 1njeA1 LEU 7 HA -0.21 0.03 0.41 -0.75 4.35 3.82 1njeA1 LEU 7 HB2 0.00 0.09 0.05 -0.04 1.64 1.74 1njeA1 LEU 7 HB3 -0.03 0.06 0.04 -0.04 1.64 1.67 1njeA1 LEU 7 HG 0.15 -0.09 -0.09 -0.04 1.64 1.57 1njeA1 LEU 7 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1njeA1 LEU 7 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 1njeA1 ASP 8 H -0.04 0.63 -0.31 -0.55 8.40 8.14 1njeA1 ASP 8 HA -0.06 0.02 0.47 -0.75 4.63 4.30 1njeA1 ASP 8 HB2 -0.01 0.11 0.20 -0.04 2.71 2.96 1njeA1 ASP 8 HB3 -0.01 -0.07 0.06 -0.04 2.70 2.63 1njeA1 LEU 9 H -0.14 0.43 -0.24 -0.55 8.37 7.88 1njeA1 LEU 9 HA -0.25 0.07 0.64 -0.75 4.35 4.05 1njeA1 LEU 9 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 1njeA1 LEU 9 HB3 -0.18 0.12 0.16 -0.04 1.64 1.70 1njeA1 LEU 9 HG -0.32 -0.03 -0.11 -0.04 1.64 1.13 1njeA1 LEU 9 HD13 -0.31 -0.02 -0.20 -0.04 0.93 0.37 1njeA1 LEU 9 HD23 -0.60 -0.02 -0.12 -0.04 0.89 0.11 1njeA1 ALA 10 H -0.39 0.56 -0.07 -0.55 8.40 7.96 1njeA1 ALA 10 HA -0.22 -0.06 0.23 -0.75 4.34 3.54 1njeA1 ALA 10 HB3 -0.29 0.02 0.04 -0.04 1.41 1.14 1njeA1 LYS 11 H -0.16 0.52 -0.28 -0.55 8.42 7.95 1njeA1 LYS 11 HA -0.10 0.02 0.26 -0.75 4.32 3.75 1njeA1 LYS 11 HB2 -0.09 0.31 0.20 -0.04 1.87 2.25 1njeA1 LYS 11 HB3 -0.08 -0.00 0.13 -0.04 1.79 1.80 1njeA1 LYS 11 HG2 -0.06 -0.06 -0.03 -0.04 1.46 1.27 1njeA1 LYS 11 HG3 -0.06 0.03 0.02 -0.04 1.46 1.41 1njeA1 LYS 11 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1njeA1 LYS 11 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1njeA1 LYS 11 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 1njeA1 LYS 11 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1njeA1 LYS 12 H -0.12 0.47 -0.19 -0.55 8.42 8.02 1njeA1 LYS 12 HA -0.08 -0.04 0.33 -0.75 4.32 3.77 1njeA1 LYS 12 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.89 1njeA1 LYS 12 HB3 -0.15 0.20 0.21 -0.04 1.79 2.01 1njeA1 LYS 12 HG2 -0.17 0.02 -0.31 -0.04 1.46 0.95 1njeA1 LYS 12 HG3 -0.09 -0.10 -0.04 -0.04 1.46 1.19 1njeA1 LYS 12 HD2 -0.09 0.06 0.03 -0.04 1.69 1.65 1njeA1 LYS 12 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.49 1njeA1 LYS 12 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 1njeA1 LYS 12 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1njeA1 VAL 13 H -0.17 0.55 -0.21 -0.55 8.24 7.86 1njeA1 VAL 13 HA -0.12 0.01 0.42 -0.75 4.13 3.69 1njeA1 VAL 13 HB -0.11 -0.03 -0.06 -0.04 2.12 1.89 1njeA1 VAL 13 HG13 -0.22 0.06 -0.08 -0.04 0.97 0.69 1njeA1 VAL 13 HG23 -0.09 0.00 -0.18 -0.04 0.95 0.64 1njeA1 LEU 14 H -0.12 0.57 -0.42 -0.55 8.37 7.85 1njeA1 LEU 14 HA -0.23 0.03 0.63 -0.75 4.35 4.02 1njeA1 LEU 14 HB2 -0.11 0.44 0.21 -0.04 1.64 2.14 1njeA1 LEU 14 HB3 -0.13 -0.09 -0.01 -0.04 1.64 1.38 1njeA1 LEU 14 HG -0.12 0.16 -0.03 -0.04 1.64 1.60 1njeA1 LEU 14 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1njeA1 LEU 14 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.61 1njeA1 ASP 15 H -0.09 0.22 -0.06 -0.55 8.40 7.93 1njeA1 ASP 15 HA -0.05 0.13 0.74 -0.75 4.63 4.70 1njeA1 ASP 15 HB2 -0.06 0.02 0.17 -0.04 2.71 2.80 1njeA1 ASP 15 HB3 -0.04 -0.04 -0.01 -0.04 2.70 2.58 1njeA1 GLU 16 H -0.07 0.68 0.19 -0.55 8.60 8.86 1njeA1 GLU 16 HA -0.02 0.21 0.86 -0.75 4.29 4.58 1njeA1 GLU 16 HB2 -0.08 0.01 -0.00 -0.04 2.09 1.98 1njeA1 GLU 16 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.99 1njeA1 GLU 16 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 1njeA1 GLU 16 HG3 -0.04 -0.07 -0.13 -0.04 2.34 2.05 1njeA1 GLY 17 H -0.05 0.13 -0.34 -0.55 8.43 7.63 1njeA1 GLY 17 HA2 -0.19 0.15 0.41 -0.51 4.01 3.87 1njeA1 GLY 17 HA3 0.03 0.15 0.30 -0.51 4.01 3.99 1njeA1 HIS 18 H -0.68 0.34 0.40 -0.55 8.41 7.92 1njeA1 HIS 18 HA 0.09 0.07 0.61 -0.75 4.63 4.65 1njeA1 HIS 18 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 1njeA1 HIS 18 HB3 0.04 0.01 0.14 -0.04 3.20 3.34 1njeA1 HIS 18 HD2 0.02 -0.03 0.09 -0.04 6.97 7.01 1njeA1 HIS 18 HE1 0.02 -0.14 -0.17 -0.04 7.75 7.41 1njeA1 PHE 19 H 0.18 0.09 0.18 -0.55 8.34 8.24 1njeA1 PHE 19 HA -0.39 0.23 0.75 -0.75 4.62 4.46 1njeA1 PHE 19 HB2 -0.26 0.01 0.13 -0.04 3.15 2.98 1njeA1 PHE 19 HB3 -0.12 -0.05 0.14 -0.04 3.06 3.00 1njeA1 PHE 19 HD2 -0.35 0.00 -0.24 -0.04 7.28 6.64 1njeA1 PHE 19 HE2 -0.09 -0.06 -0.11 -0.04 7.38 7.08 1njeA1 PHE 19 HZ -0.05 -0.10 0.02 -0.04 7.32 7.15 1njeA1 LYS 20 H -0.71 0.72 0.34 -0.55 8.42 8.22 1njeA1 LYS 20 HA -0.08 0.19 0.90 -0.75 4.32 4.57 1njeA1 LYS 20 HB2 -0.07 0.02 -0.15 -0.04 1.87 1.63 1njeA1 LYS 20 HB3 -0.23 -0.10 -0.01 -0.04 1.79 1.40 1njeA1 LYS 20 HG2 -0.12 0.26 -0.01 -0.04 1.46 1.55 1njeA1 LYS 20 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.32 1njeA1 LYS 20 HD2 -0.05 -0.01 -0.10 -0.04 1.69 1.48 1njeA1 LYS 20 HD3 -0.16 -0.07 -0.11 -0.04 1.68 1.31 1njeA1 LYS 20 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.79 1njeA1 LYS 20 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1njeA1 PRO 21 HA -0.00 0.02 0.59 -0.51 4.44 4.54 1njeA1 PRO 21 HB2 0.06 0.03 0.01 -0.04 2.28 2.34 1njeA1 PRO 21 HB3 0.16 0.03 0.06 -0.04 2.02 2.24 1njeA1 PRO 21 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 1njeA1 PRO 21 HG3 0.04 0.05 0.03 -0.04 2.03 2.12 1njeA1 PRO 21 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 1njeA1 PRO 21 HD3 0.13 0.18 0.07 -0.04 3.65 4.00 1njeA1 ASP 22 H 0.02 0.19 0.01 -0.55 8.40 8.08 1njeA1 ASP 22 HA -0.02 0.18 0.42 -0.75 4.63 4.47 1njeA1 ASP 22 HB2 -0.03 -0.17 0.08 -0.04 2.71 2.54 1njeA1 ASP 22 HB3 -0.12 0.24 -0.28 -0.04 2.70 2.50 1njeA1 ARG 23 H 0.01 0.20 0.10 -0.55 8.46 8.22 1njeA1 ARG 23 HA 0.04 0.12 0.39 -0.75 4.34 4.14 1njeA1 ARG 23 HB2 0.05 0.07 0.13 -0.04 1.90 2.11 1njeA1 ARG 23 HB3 0.05 -0.07 0.14 -0.04 1.80 1.88 1njeA1 ARG 23 HG2 0.07 -0.03 -0.23 -0.04 1.67 1.43 1njeA1 ARG 23 HG3 0.07 0.05 0.03 -0.04 1.67 1.77 1njeA1 ARG 23 HD2 0.11 0.05 -0.02 -0.04 3.22 3.32 1njeA1 ARG 23 HD3 0.08 0.06 0.02 -0.04 3.22 3.34 1njeA1 THR 24 H 0.01 0.10 -0.18 -0.55 8.28 7.67 1njeA1 THR 24 HA -0.16 0.15 0.42 -0.75 4.39 4.05 1njeA1 THR 24 HB -0.37 -0.09 -0.00 -0.04 4.32 3.82 1njeA1 THR 24 HG23 -0.09 0.02 -0.10 -0.04 1.22 1.02 1njeA1 HIS 25 H 0.01 0.45 -0.86 -0.55 8.41 7.47 1njeA1 HIS 25 HA 0.02 0.09 0.25 -0.75 4.63 4.24 1njeA1 HIS 25 HB2 0.00 -0.03 0.15 -0.04 3.26 3.35 1njeA1 HIS 25 HB3 0.01 0.06 0.03 -0.04 3.20 3.25 1njeA1 HIS 25 HD2 -0.01 -0.02 -0.12 -0.04 6.97 6.77 1njeA1 HIS 25 HE1 -0.17 -0.03 -0.03 -0.04 7.75 7.47 1njeA1 THR 26 H -0.17 0.12 -0.88 -0.55 8.28 6.80 1njeA1 THR 26 HA 0.09 0.12 0.86 -0.75 4.39 4.70 1njeA1 THR 26 HB -0.25 -0.09 0.11 -0.04 4.32 4.05 1njeA1 THR 26 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1njeA1 GLY 27 H 0.16 0.14 0.10 -0.55 8.43 8.28 1njeA1 GLY 27 HA2 -0.07 0.06 0.35 -0.51 4.01 3.84 1njeA1 GLY 27 HA3 0.18 0.05 0.33 -0.51 4.01 4.06 1njeA1 THR 28 H -0.80 0.62 0.34 -0.55 8.28 7.89 1njeA1 THR 28 HA -0.23 0.14 1.05 -0.75 4.39 4.60 1njeA1 THR 28 HB -0.28 -0.01 -0.10 -0.04 4.32 3.88 1njeA1 THR 28 HG23 -0.56 -0.01 -0.28 -0.04 1.22 0.33 1njeA1 TYR 29 H -0.03 0.45 0.30 -0.55 8.29 8.46 1njeA1 TYR 29 HA -0.12 0.25 0.66 -0.75 4.56 4.59 1njeA1 TYR 29 HB2 -0.09 -0.10 0.20 -0.04 3.06 3.03 1njeA1 TYR 29 HB3 -0.08 0.21 0.06 -0.04 2.98 3.14 1njeA1 TYR 29 HD2 -0.01 0.28 -0.08 -0.04 7.15 7.29 1njeA1 TYR 29 HE2 0.11 -0.04 -0.03 -0.04 6.85 6.85 1njeA1 SER 30 H 0.00 0.81 0.21 -0.55 8.46 8.94 1njeA1 SER 30 HA -0.02 0.27 1.21 -0.75 4.49 5.20 1njeA1 SER 30 HB2 -0.06 -0.08 -0.19 -0.04 3.95 3.58 1njeA1 SER 30 HB3 0.02 0.01 -0.04 -0.04 3.93 3.89 1njeA1 ILE 31 H -0.01 0.58 0.38 -0.55 8.25 8.65 1njeA1 ILE 31 HA -0.09 0.16 0.75 -0.75 4.18 4.24 1njeA1 ILE 31 HB -0.06 0.05 0.05 -0.04 1.89 1.89 1njeA1 ILE 31 HG12 -0.16 0.01 -0.01 -0.04 1.49 1.29 1njeA1 ILE 31 HG13 -0.07 -0.05 -0.32 -0.04 1.21 0.74 1njeA1 ILE 31 HG23 -0.16 0.01 -0.25 -0.04 0.93 0.48 1njeA1 ILE 31 HD13 -0.27 0.01 -0.14 -0.04 0.88 0.44 1njeA1 PHE 32 H 0.18 0.24 0.16 -0.55 8.34 8.37 1njeA1 PHE 32 HA 0.05 0.40 1.02 -0.75 4.62 5.34 1njeA1 PHE 32 HB2 0.07 -0.02 -0.13 -0.04 3.15 3.02 1njeA1 PHE 32 HB3 0.07 -0.02 0.12 -0.04 3.06 3.20 1njeA1 PHE 32 HD2 0.05 -0.00 -0.15 -0.04 7.28 7.13 1njeA1 PHE 32 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.34 1njeA1 PHE 32 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 1njeA1 GLY 33 H -0.30 0.58 0.24 -0.55 8.43 8.40 1njeA1 GLY 33 HA2 -0.26 0.12 0.59 -0.51 4.01 3.94 1njeA1 GLY 33 HA3 -0.24 0.06 0.75 -0.51 4.01 4.06 1njeA1 HIS 34 H 0.04 0.39 0.37 -0.55 8.41 8.66 1njeA1 HIS 34 HA -0.00 0.12 0.48 -0.75 4.63 4.47 1njeA1 HIS 34 HB2 -0.02 0.12 -0.28 -0.04 3.26 3.05 1njeA1 HIS 34 HB3 0.16 -0.11 -0.13 -0.04 3.20 3.07 1njeA1 HIS 34 HD2 0.15 -0.06 -0.22 -0.04 6.97 6.79 1njeA1 HIS 34 HE1 -0.04 0.01 0.02 -0.04 7.75 7.70 1njeA1 GLN 35 H -0.84 0.32 0.19 -0.55 8.47 7.59 1njeA1 GLN 35 HA -0.07 0.31 0.96 -0.75 4.36 4.81 1njeA1 GLN 35 HB2 -0.11 -0.03 -0.29 -0.04 2.15 1.68 1njeA1 GLN 35 HB3 -0.16 -0.00 -0.03 -0.04 2.02 1.78 1njeA1 GLN 35 HG2 -0.11 0.04 -0.11 -0.04 2.40 2.18 1njeA1 GLN 35 HG3 -0.09 -0.02 -0.08 -0.04 2.39 2.16 1njeA1 GLN 35 HE21 -0.08 -0.00 -0.10 -0.04 6.97 6.74 1njeA1 GLN 35 HE22 -0.10 -0.00 -0.18 -0.04 7.69 7.36 1njeA1 MET 36 H -0.04 0.46 0.30 -0.55 8.47 8.64 1njeA1 MET 36 HA -0.09 0.19 0.84 -0.75 4.52 4.70 1njeA1 MET 36 HB2 0.27 -0.09 0.03 -0.04 2.15 2.32 1njeA1 MET 36 HB3 0.04 0.04 0.02 -0.04 2.03 2.09 1njeA1 MET 36 HG2 0.20 0.11 -0.13 -0.04 2.63 2.78 1njeA1 MET 36 HG3 0.39 -0.00 -0.25 -0.04 2.56 2.66 1njeA1 MET 36 HE3 0.38 -0.01 -0.13 -0.04 2.10 2.29 1njeA1 ARG 37 H -0.20 0.30 0.19 -0.55 8.46 8.20 1njeA1 ARG 37 HA -0.05 0.16 0.91 -0.75 4.34 4.61 1njeA1 ARG 37 HB2 -0.09 -0.01 -0.12 -0.04 1.90 1.64 1njeA1 ARG 37 HB3 -0.11 0.02 0.10 -0.04 1.80 1.76 1njeA1 ARG 37 HG2 -0.04 -0.01 -0.16 -0.04 1.67 1.42 1njeA1 ARG 37 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.55 1njeA1 ARG 37 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 1njeA1 ARG 37 HD3 -0.04 0.00 -0.08 -0.04 3.22 3.06 1njeA1 PHE 38 H 0.18 0.54 0.30 -0.55 8.34 8.80 1njeA1 PHE 38 HA 0.05 0.21 0.89 -0.75 4.62 5.03 1njeA1 PHE 38 HB2 0.20 -0.02 0.21 -0.04 3.15 3.51 1njeA1 PHE 38 HB3 0.10 0.04 -0.04 -0.04 3.06 3.11 1njeA1 PHE 38 HD2 0.10 0.03 -0.13 -0.04 7.28 7.24 1njeA1 PHE 38 HE2 0.14 -0.03 -0.07 -0.04 7.38 7.37 1njeA1 PHE 38 HZ 0.18 -0.10 -0.01 -0.04 7.32 7.34 1njeA1 ASP 39 H 0.09 0.24 0.11 -0.55 8.40 8.29 1njeA1 ASP 39 HA 0.10 0.15 0.77 -0.75 4.63 4.90 1njeA1 ASP 39 HB2 0.04 0.04 0.06 -0.04 2.71 2.81 1njeA1 ASP 39 HB3 0.07 -0.00 0.22 -0.04 2.70 2.94 1njeA1 LEU 40 H 0.15 0.53 0.34 -0.55 8.37 8.84 1njeA1 LEU 40 HA 0.17 0.17 0.46 -0.75 4.35 4.39 1njeA1 LEU 40 HB2 0.14 0.21 -0.05 -0.04 1.64 1.90 1njeA1 LEU 40 HB3 0.29 -0.02 0.09 -0.04 1.64 1.95 1njeA1 LEU 40 HG 0.23 -0.07 0.01 -0.04 1.64 1.77 1njeA1 LEU 40 HD13 0.25 0.00 -0.11 -0.04 0.93 1.02 1njeA1 LEU 40 HD23 0.11 0.00 0.00 -0.04 0.89 0.96 1njeA1 SER 41 H 0.09 -0.01 -0.58 -0.55 8.46 7.41 1njeA1 SER 41 HA 0.08 0.20 0.82 -0.75 4.49 4.84 1njeA1 SER 41 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 1njeA1 SER 41 HB3 0.05 0.14 0.07 -0.04 3.93 4.15 1njeA1 LYS 42 H 0.09 0.37 -0.07 -0.55 8.42 8.26 1njeA1 LYS 42 HA 0.06 0.11 0.70 -0.75 4.32 4.44 1njeA1 LYS 42 HB2 0.09 0.09 0.10 -0.04 1.87 2.11 1njeA1 LYS 42 HB3 0.06 -0.05 0.08 -0.04 1.79 1.85 1njeA1 LYS 42 HG2 0.06 -0.09 0.06 -0.04 1.46 1.44 1njeA1 LYS 42 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 1njeA1 LYS 42 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1njeA1 LYS 42 HD3 0.04 0.04 0.04 -0.04 1.68 1.76 1njeA1 LYS 42 HE2 0.04 -0.08 -0.12 -0.04 2.99 2.80 1njeA1 LYS 42 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.93 1njeA1 GLY 43 H 0.12 0.21 -0.10 -0.55 8.43 8.11 1njeA1 GLY 43 HA2 0.12 0.05 0.16 -0.51 4.01 3.82 1njeA1 GLY 43 HA3 0.09 0.11 0.54 -0.51 4.01 4.24 1njeA1 PHE 44 H 0.16 0.59 0.23 -0.55 8.34 8.77 1njeA1 PHE 44 HA -0.03 0.13 0.63 -0.75 4.62 4.59 1njeA1 PHE 44 HB2 -0.14 -0.10 0.09 -0.04 3.15 2.96 1njeA1 PHE 44 HB3 -0.18 0.05 0.06 -0.04 3.06 2.95 1njeA1 PHE 44 HD2 -0.36 0.01 -0.12 -0.04 7.28 6.76 1njeA1 PHE 44 HE2 -0.20 -0.01 -0.32 -0.04 7.38 6.80 1njeA1 PHE 44 HZ -0.01 0.17 0.01 -0.04 7.32 7.45 1njeA1 PRO 45 HA -0.11 0.10 0.25 -0.51 4.44 4.17 1njeA1 PRO 45 HB2 -0.57 -0.04 0.12 -0.04 2.28 1.74 1njeA1 PRO 45 HB3 -0.12 0.05 -0.01 -0.04 2.02 1.90 1njeA1 PRO 45 HG2 -0.82 -0.04 -0.08 -0.04 2.03 1.05 1njeA1 PRO 45 HG3 -0.40 0.02 -0.00 -0.04 2.03 1.61 1njeA1 PRO 45 HD2 -1.13 0.05 0.15 -0.04 3.68 2.71 1njeA1 PRO 45 HD3 -0.20 0.36 0.25 -0.04 3.65 4.02 1njeA1 LEU 46 H -0.12 0.61 -0.10 -0.55 8.37 8.21 1njeA1 LEU 46 HA -0.18 0.06 0.67 -0.75 4.35 4.14 1njeA1 LEU 46 HB2 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1njeA1 LEU 46 HB3 -0.30 0.06 0.11 -0.04 1.64 1.47 1njeA1 LEU 46 HG -0.46 0.12 -0.02 -0.04 1.64 1.25 1njeA1 LEU 46 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.72 1njeA1 LEU 46 HD23 -1.06 -0.02 -0.00 -0.04 0.89 -0.23 1njeA1 LEU 47 H -0.10 0.15 0.12 -0.55 8.37 7.99 1njeA1 LEU 47 HA 0.04 -0.06 0.36 -0.75 4.35 3.93 1njeA1 LEU 47 HB2 -0.02 0.15 0.04 -0.04 1.64 1.77 1njeA1 LEU 47 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.49 1njeA1 LEU 47 HG -0.22 0.02 0.10 -0.04 1.64 1.50 1njeA1 LEU 47 HD13 -0.31 0.02 -0.06 -0.04 0.93 0.53 1njeA1 LEU 47 HD23 -0.19 0.00 0.01 -0.04 0.89 0.67 1njeA1 THR 48 H 0.09 0.03 0.20 -0.55 8.28 8.06 1njeA1 THR 48 HA 0.11 0.19 0.69 -0.75 4.39 4.62 1njeA1 THR 48 HB 0.10 0.14 0.04 -0.04 4.32 4.56 1njeA1 THR 48 HG23 0.13 0.08 -0.08 -0.04 1.22 1.30 1njeA1 THR 49 H 0.03 -0.03 -0.03 -0.55 8.28 7.70 1njeA1 THR 49 HA -0.34 0.18 0.40 -0.75 4.39 3.87 1njeA1 THR 49 HB -0.16 0.14 0.08 -0.04 4.32 4.34 1njeA1 THR 49 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.92 1njeA1 LYS 50 H 0.06 0.14 -0.99 -0.55 8.42 7.07 1njeA1 LYS 50 HA 0.10 0.17 -0.04 -0.75 4.32 3.79 1njeA1 LYS 50 HB2 0.08 -0.07 0.03 -0.04 1.87 1.87 1njeA1 LYS 50 HB3 0.08 0.31 0.24 -0.04 1.79 2.38 1njeA1 LYS 50 HG2 0.06 0.01 -0.18 -0.04 1.46 1.32 1njeA1 LYS 50 HG3 0.02 -0.15 -0.22 -0.04 1.46 1.07 1njeA1 LYS 50 HD2 -0.07 -0.09 -0.20 -0.04 1.69 1.28 1njeA1 LYS 50 HD3 0.00 0.15 -0.34 -0.04 1.68 1.45 1njeA1 LYS 50 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.87 1njeA1 LYS 50 HE3 -0.17 -0.01 -0.05 -0.04 2.99 2.72 1njeA1 LYS 51 H 0.06 0.27 -0.31 -0.55 8.42 7.90 1njeA1 LYS 51 HA 0.11 0.05 0.45 -0.75 4.32 4.17 1njeA1 LYS 51 HB2 0.02 0.27 0.07 -0.04 1.87 2.19 1njeA1 LYS 51 HB3 0.05 -0.13 0.07 -0.04 1.79 1.74 1njeA1 LYS 51 HG2 0.11 -0.05 -0.19 -0.04 1.46 1.29 1njeA1 LYS 51 HG3 0.01 0.06 -0.00 -0.04 1.46 1.49 1njeA1 LYS 51 HD2 0.00 0.07 -0.02 -0.04 1.69 1.70 1njeA1 LYS 51 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.56 1njeA1 LYS 51 HE2 0.07 -0.07 -0.06 -0.04 2.99 2.89 1njeA1 LYS 51 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1njeA1 VAL 52 H 0.25 0.27 0.23 -0.55 8.24 8.44 1njeA1 VAL 52 HA -0.05 0.16 0.70 -0.75 4.13 4.19 1njeA1 VAL 52 HB -0.11 -0.01 0.09 -0.04 2.12 2.05 1njeA1 VAL 52 HG13 -0.59 -0.01 -0.19 -0.04 0.97 0.14 1njeA1 VAL 52 HG23 -0.07 0.10 -0.18 -0.04 0.95 0.75 1njeA1 PRO 53 HA 0.06 0.09 0.63 -0.51 4.44 4.70 1njeA1 PRO 53 HB2 0.13 -0.11 0.17 -0.04 2.28 2.43 1njeA1 PRO 53 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 1njeA1 PRO 53 HG2 0.22 0.05 0.07 -0.04 2.03 2.32 1njeA1 PRO 53 HG3 0.10 0.10 -0.02 -0.04 2.03 2.17 1njeA1 PRO 53 HD2 -0.08 0.07 0.15 -0.04 3.68 3.77 1njeA1 PRO 53 HD3 0.05 0.27 0.17 -0.04 3.65 4.09 1njeA1 PHE 54 H 0.10 0.32 0.23 -0.55 8.34 8.43 1njeA1 PHE 54 HA -0.18 0.08 0.27 -0.75 4.62 4.03 1njeA1 PHE 54 HB2 -0.23 0.12 0.15 -0.04 3.15 3.14 1njeA1 PHE 54 HB3 -0.12 0.01 0.11 -0.04 3.06 3.01 1njeA1 PHE 54 HD2 -0.16 0.01 -0.03 -0.04 7.28 7.05 1njeA1 PHE 54 HE2 -0.21 0.05 -0.13 -0.04 7.38 7.05 1njeA1 PHE 54 HZ -0.60 0.04 -0.12 -0.04 7.32 6.60 1njeA1 GLY 55 H 0.06 0.14 -0.10 -0.55 8.43 7.98 1njeA1 GLY 55 HA2 -0.12 0.07 0.31 -0.51 4.01 3.76 1njeA1 GLY 55 HA3 -0.02 0.12 0.28 -0.51 4.01 3.88 1njeA1 LEU 56 H 0.03 0.20 -0.33 -0.55 8.37 7.73 1njeA1 LEU 56 HA 0.00 0.04 0.39 -0.75 4.35 4.02 1njeA1 LEU 56 HB2 0.34 0.18 0.08 -0.04 1.64 2.20 1njeA1 LEU 56 HB3 0.19 -0.08 0.03 -0.04 1.64 1.75 1njeA1 LEU 56 HG 0.16 0.03 0.06 -0.04 1.64 1.84 1njeA1 LEU 56 HD13 0.11 -0.02 0.05 -0.04 0.93 1.02 1njeA1 LEU 56 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 1njeA1 ILE 57 H -0.04 0.39 -0.19 -0.55 8.25 7.86 1njeA1 ILE 57 HA 0.07 -0.01 0.43 -0.75 4.18 3.92 1njeA1 ILE 57 HB -0.23 0.14 0.16 -0.04 1.89 1.92 1njeA1 ILE 57 HG12 0.19 -0.06 -0.06 -0.04 1.49 1.52 1njeA1 ILE 57 HG13 -0.09 0.08 -0.01 -0.04 1.21 1.15 1njeA1 ILE 57 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 1njeA1 ILE 57 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.54 1njeA1 LYS 58 H -0.46 0.65 -0.00 -0.55 8.42 8.05 1njeA1 LYS 58 HA -0.34 0.03 0.30 -0.75 4.32 3.55 1njeA1 LYS 58 HB2 -0.82 0.01 0.01 -0.04 1.87 1.03 1njeA1 LYS 58 HB3 -0.31 0.02 0.08 -0.04 1.79 1.54 1njeA1 LYS 58 HG2 -0.20 -0.06 -0.10 -0.04 1.46 1.06 1njeA1 LYS 58 HG3 -0.38 -0.00 -0.03 -0.04 1.46 1.01 1njeA1 LYS 58 HD2 -0.15 -0.11 0.02 -0.04 1.69 1.40 1njeA1 LYS 58 HD3 -0.13 0.20 0.09 -0.04 1.68 1.80 1njeA1 LYS 58 HE2 -0.21 0.01 -0.04 -0.04 2.99 2.71 1njeA1 LYS 58 HE3 -0.36 -0.09 -0.08 -0.04 2.99 2.42 1njeA1 SER 59 H -0.18 0.62 -0.05 -0.55 8.46 8.30 1njeA1 SER 59 HA -0.18 0.01 0.40 -0.75 4.49 3.97 1njeA1 SER 59 HB2 -0.29 -0.03 0.05 -0.04 3.95 3.64 1njeA1 SER 59 HB3 -0.26 0.03 0.13 -0.04 3.93 3.79 1njeA1 GLU 60 H -0.10 0.47 -0.21 -0.55 8.60 8.22 1njeA1 GLU 60 HA -0.17 -0.07 0.20 -0.75 4.29 3.49 1njeA1 GLU 60 HB2 -0.01 0.12 0.17 -0.04 2.09 2.33 1njeA1 GLU 60 HB3 -0.05 0.10 0.12 -0.04 1.99 2.11 1njeA1 GLU 60 HG2 -0.71 -0.04 -0.11 -0.04 2.34 1.44 1njeA1 GLU 60 HG3 0.14 -0.09 -0.00 -0.04 2.34 2.34 1njeA1 LEU 61 H -0.13 0.74 -0.12 -0.55 8.37 8.31 1njeA1 LEU 61 HA -0.07 -0.04 0.45 -0.75 4.35 3.94 1njeA1 LEU 61 HB2 -0.05 0.06 0.09 -0.04 1.64 1.70 1njeA1 LEU 61 HB3 -0.06 0.08 0.06 -0.04 1.64 1.68 1njeA1 LEU 61 HG 0.10 -0.01 -0.17 -0.04 1.64 1.51 1njeA1 LEU 61 HD13 0.23 -0.03 0.04 -0.04 0.93 1.12 1njeA1 LEU 61 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 1njeA1 LEU 62 H -0.09 0.59 -0.10 -0.55 8.37 8.22 1njeA1 LEU 62 HA -0.05 0.03 0.32 -0.75 4.35 3.89 1njeA1 LEU 62 HB2 -0.05 0.14 0.15 -0.04 1.64 1.83 1njeA1 LEU 62 HB3 -0.27 0.03 -0.05 -0.04 1.64 1.31 1njeA1 LEU 62 HG -0.05 0.19 -0.01 -0.04 1.64 1.73 1njeA1 LEU 62 HD13 0.03 0.01 -0.17 -0.04 0.93 0.75 1njeA1 LEU 62 HD23 0.11 0.01 -0.19 -0.04 0.89 0.79 1njeA1 TRP 63 H -0.02 0.58 -0.20 -0.55 7.97 7.79 1njeA1 TRP 63 HA -0.85 -0.02 0.32 -0.75 4.62 3.31 1njeA1 TRP 63 HB2 -0.15 0.03 -0.02 -0.04 3.23 3.05 1njeA1 TRP 63 HB3 -0.51 0.27 0.09 -0.04 3.23 3.04 1njeA1 TRP 63 HD1 -0.54 0.02 -0.03 -0.04 7.22 6.62 1njeA1 TRP 63 HE1 -0.03 0.26 -0.10 -0.04 10.20 10.29 1njeA1 TRP 63 HE3 -0.85 0.15 -0.08 -0.04 7.59 6.76 1njeA1 TRP 63 HZ2 -0.14 -0.08 -0.70 -0.04 7.44 6.48 1njeA1 TRP 63 HZ3 -1.11 -0.05 -0.09 -0.04 7.13 5.84 1njeA1 TRP 63 HH2 -0.73 -0.01 -0.18 -0.04 7.19 6.23 1njeA1 PHE 64 H -0.22 0.44 -0.33 -0.55 8.34 7.67 1njeA1 PHE 64 HA -0.55 -0.10 0.38 -0.75 4.62 3.60 1njeA1 PHE 64 HB2 -0.21 0.26 0.25 -0.04 3.15 3.41 1njeA1 PHE 64 HB3 -0.94 -0.07 -0.01 -0.04 3.06 2.00 1njeA1 PHE 64 HD2 -0.42 -0.01 -0.02 -0.04 7.28 6.79 1njeA1 PHE 64 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 1njeA1 PHE 64 HZ 0.71 -0.04 -0.04 -0.04 7.32 7.91 1njeA1 LEU 65 H 0.20 0.52 0.06 -0.55 8.37 8.61 1njeA1 LEU 65 HA 0.42 -0.07 0.22 -0.75 4.35 4.17 1njeA1 LEU 65 HB2 0.26 0.14 0.08 -0.04 1.64 2.08 1njeA1 LEU 65 HB3 0.65 -0.05 -0.05 -0.04 1.64 2.14 1njeA1 LEU 65 HG 0.27 0.09 -0.03 -0.04 1.64 1.93 1njeA1 LEU 65 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.79 1njeA1 LEU 65 HD23 0.49 -0.04 -0.06 -0.04 0.89 1.24 1njeA1 HIS 66 H 0.02 0.57 -0.27 -0.55 8.41 8.19 1njeA1 HIS 66 HA -0.04 0.07 0.54 -0.75 4.63 4.44 1njeA1 HIS 66 HB2 -0.30 0.06 0.12 -0.04 3.26 3.11 1njeA1 HIS 66 HB3 -0.18 -0.11 0.07 -0.04 3.20 2.94 1njeA1 HIS 66 HD2 0.09 -0.03 0.02 -0.04 6.97 7.01 1njeA1 HIS 66 HE1 0.18 -0.10 -0.02 -0.04 7.75 7.77 1njeA1 GLY 67 H -0.11 0.79 -0.12 -0.55 8.43 8.45 1njeA1 GLY 67 HA2 -0.14 0.17 0.37 -0.51 4.01 3.90 1njeA1 GLY 67 HA3 -0.13 0.06 0.59 -0.51 4.01 4.02 1njeA1 ASP 68 H -0.38 0.28 -0.08 -0.55 8.40 7.67 1njeA1 ASP 68 HA -0.27 0.07 0.44 -0.75 4.63 4.11 1njeA1 ASP 68 HB2 -0.51 0.17 0.12 -0.04 2.71 2.45 1njeA1 ASP 68 HB3 -1.50 -0.08 -0.06 -0.04 2.70 1.02 1njeA1 THR 69 H -0.19 0.10 0.19 -0.55 8.28 7.83 1njeA1 THR 69 HA -0.55 0.14 0.67 -0.75 4.39 3.89 1njeA1 THR 69 HB -0.10 -0.39 0.18 -0.04 4.32 3.96 1njeA1 THR 69 HG23 -0.23 0.09 -0.12 -0.04 1.22 0.91 1njeA1 ASN 70 H 0.10 0.07 0.11 -0.55 8.53 8.26 1njeA1 ASN 70 HA 0.23 0.46 1.27 -0.75 4.76 5.97 1njeA1 ASN 70 HB2 0.09 0.02 -0.02 -0.04 2.88 2.94 1njeA1 ASN 70 HB3 0.20 -0.05 0.10 -0.04 2.79 3.00 1njeA1 ASN 70 HD21 0.05 -0.02 -0.52 -0.04 7.03 6.50 1njeA1 ASN 70 HD22 0.05 0.03 -0.28 -0.04 7.74 7.50 1njeA1 ILE 71 H 0.26 0.69 0.32 -0.55 8.25 8.97 1njeA1 ILE 71 HA 0.02 -0.02 0.30 -0.75 4.18 3.72 1njeA1 ILE 71 HB 0.19 0.05 0.20 -0.04 1.89 2.29 1njeA1 ILE 71 HG12 0.30 0.11 0.03 -0.04 1.49 1.89 1njeA1 ILE 71 HG13 0.35 0.01 -0.03 -0.04 1.21 1.50 1njeA1 ILE 71 HG23 0.17 -0.00 -0.15 -0.04 0.93 0.90 1njeA1 ILE 71 HD13 0.21 -0.02 -0.12 -0.04 0.88 0.90 1njeA1 ARG 72 H 0.14 0.15 -0.28 -0.55 8.46 7.92 1njeA1 ARG 72 HA 0.04 0.03 0.21 -0.75 4.34 3.87 1njeA1 ARG 72 HB2 0.07 0.06 -0.00 -0.04 1.90 1.99 1njeA1 ARG 72 HB3 0.13 -0.04 0.00 -0.04 1.80 1.85 1njeA1 ARG 72 HG2 0.07 -0.00 -0.34 -0.04 1.67 1.36 1njeA1 ARG 72 HG3 0.02 0.01 -0.05 -0.04 1.67 1.60 1njeA1 ARG 72 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.14 1njeA1 ARG 72 HD3 0.03 0.04 -0.04 -0.04 3.22 3.20 1njeA1 PHE 73 H 0.34 0.26 -0.20 -0.55 8.34 8.18 1njeA1 PHE 73 HA 0.09 0.07 0.30 -0.75 4.62 4.33 1njeA1 PHE 73 HB2 0.25 0.01 0.08 -0.04 3.15 3.44 1njeA1 PHE 73 HB3 0.32 0.03 0.07 -0.04 3.06 3.44 1njeA1 PHE 73 HD2 0.07 -0.03 -0.14 -0.04 7.28 7.14 1njeA1 PHE 73 HE2 0.05 0.05 -0.05 -0.04 7.38 7.39 1njeA1 PHE 73 HZ -0.20 -0.01 -0.05 -0.04 7.32 7.02 1njeA1 LEU 74 H -0.06 0.23 -0.15 -0.55 8.37 7.83 1njeA1 LEU 74 HA -0.17 0.02 0.37 -0.75 4.35 3.81 1njeA1 LEU 74 HB2 -0.27 0.09 0.16 -0.04 1.64 1.59 1njeA1 LEU 74 HB3 -0.25 0.03 0.06 -0.04 1.64 1.43 1njeA1 LEU 74 HG -1.45 0.04 -0.03 -0.04 1.64 0.17 1njeA1 LEU 74 HD13 -0.96 -0.04 -0.07 -0.04 0.93 -0.18 1njeA1 LEU 74 HD23 -0.50 0.00 -0.13 -0.04 0.89 0.22 1njeA1 LEU 75 H -0.09 0.43 -0.04 -0.55 8.37 8.12 1njeA1 LEU 75 HA -0.30 -0.03 0.26 -0.75 4.35 3.52 1njeA1 LEU 75 HB2 -0.05 0.16 0.07 -0.04 1.64 1.79 1njeA1 LEU 75 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.55 1njeA1 LEU 75 HG -0.00 0.06 -0.04 -0.04 1.64 1.62 1njeA1 LEU 75 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1njeA1 LEU 75 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 1njeA1 GLN 76 H -0.13 0.54 -0.34 -0.55 8.47 8.00 1njeA1 GLN 76 HA -0.19 -0.01 0.34 -0.75 4.36 3.75 1njeA1 GLN 76 HB2 -0.13 0.08 0.09 -0.04 2.15 2.15 1njeA1 GLN 76 HB3 -0.34 0.28 0.11 -0.04 2.02 2.03 1njeA1 GLN 76 HG2 -0.41 -0.03 0.08 -0.04 2.40 2.00 1njeA1 GLN 76 HG3 -0.19 -0.03 0.08 -0.04 2.39 2.22 1njeA1 GLN 76 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.85 1njeA1 GLN 76 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.58 1njeA1 HIS 77 H -0.18 0.51 -0.70 -0.55 8.41 7.50 1njeA1 HIS 77 HA -0.18 0.15 0.82 -0.75 4.63 4.67 1njeA1 HIS 77 HB2 -0.31 0.02 0.12 -0.04 3.26 3.05 1njeA1 HIS 77 HB3 -0.20 -0.10 0.21 -0.04 3.20 3.07 1njeA1 HIS 77 HD2 -0.17 -0.05 0.06 -0.04 6.97 6.77 1njeA1 HIS 77 HE1 -1.13 -0.02 -0.04 -0.04 7.75 6.51 1njeA1 ARG 78 H -0.16 0.74 0.01 -0.55 8.46 8.49 1njeA1 ARG 78 HA -0.21 0.04 0.32 -0.75 4.34 3.73 1njeA1 ARG 78 HB2 -0.04 0.16 -0.16 -0.04 1.90 1.81 1njeA1 ARG 78 HB3 -0.01 -0.09 0.18 -0.04 1.80 1.84 1njeA1 ARG 78 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1njeA1 ARG 78 HG3 -0.06 0.09 -0.03 -0.04 1.67 1.64 1njeA1 ARG 78 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.07 1njeA1 ARG 78 HD3 -0.05 0.01 -0.29 -0.04 3.22 2.85 1njeA1 ASN 79 H -0.21 0.67 -0.39 -0.55 8.53 8.05 1njeA1 ASN 79 HA -0.09 0.09 0.82 -0.75 4.76 4.82 1njeA1 ASN 79 HB2 -0.11 0.14 -0.01 -0.04 2.88 2.86 1njeA1 ASN 79 HB3 -0.17 -0.09 0.10 -0.04 2.79 2.59 1njeA1 ASN 79 HD21 -0.01 0.10 0.12 -0.04 7.03 7.19 1njeA1 ASN 79 HD22 -0.09 -0.02 0.07 -0.04 7.74 7.66 1njeA1 HIS 80 H 0.01 0.27 0.09 -0.55 8.41 8.24 1njeA1 HIS 80 HA 0.03 0.19 0.80 -0.75 4.63 4.90 1njeA1 HIS 80 HB2 -0.01 0.06 0.02 -0.04 3.26 3.30 1njeA1 HIS 80 HB3 0.01 -0.05 0.12 -0.04 3.20 3.23 1njeA1 HIS 80 HD2 -0.01 0.09 -0.07 -0.04 6.97 6.94 1njeA1 HIS 80 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.65 1njeA1 ILE 81 H 0.03 0.12 -0.16 -0.55 8.25 7.69 1njeA1 ILE 81 HA -0.04 0.10 0.33 -0.75 4.18 3.82 1njeA1 ILE 81 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 1njeA1 ILE 81 HG12 -0.13 0.06 0.03 -0.04 1.49 1.41 1njeA1 ILE 81 HG13 -0.00 -0.09 0.08 -0.04 1.21 1.15 1njeA1 ILE 81 HG23 -0.37 0.02 -0.13 -0.04 0.93 0.41 1njeA1 ILE 81 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 1njeA1 TRP 82 H 0.30 0.11 -0.21 -0.55 7.97 7.62 1njeA1 TRP 82 HA 0.31 0.19 0.60 -0.75 4.62 4.97 1njeA1 TRP 82 HB2 -0.07 0.03 -0.02 -0.04 3.23 3.13 1njeA1 TRP 82 HB3 0.27 0.00 0.06 -0.04 3.23 3.53 1njeA1 TRP 82 HD1 -0.23 -0.03 -0.05 -0.04 7.22 6.87 1njeA1 TRP 82 HE1 0.20 0.04 -0.06 -0.04 10.20 10.33 1njeA1 TRP 82 HE3 0.32 -0.02 0.01 -0.04 7.59 7.86 1njeA1 TRP 82 HZ2 0.76 0.01 -0.02 -0.04 7.44 8.14 1njeA1 TRP 82 HZ3 -0.10 0.08 0.02 -0.04 7.13 7.09 1njeA1 TRP 82 HH2 0.22 -0.01 0.02 -0.04 7.19 7.39 1njeA1 ASP 83 H 0.21 0.33 -0.40 -0.55 8.40 7.99 1njeA1 ASP 83 HA 0.32 0.02 0.27 -0.75 4.63 4.49 1njeA1 ASP 83 HB2 0.09 0.07 0.08 -0.04 2.71 2.92 1njeA1 ASP 83 HB3 0.14 -0.00 -0.06 -0.04 2.70 2.73 1njeA1 GLU 84 H 0.01 0.25 -0.17 -0.55 8.60 8.14 1njeA1 GLU 84 HA 0.04 0.01 0.30 -0.75 4.29 3.89 1njeA1 GLU 84 HB2 -0.12 0.04 0.08 -0.04 2.09 2.04 1njeA1 GLU 84 HB3 -0.55 0.05 0.01 -0.04 1.99 1.46 1njeA1 GLU 84 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 1njeA1 GLU 84 HG3 -0.11 -0.01 -0.00 -0.04 2.34 2.18 1njeA1 TRP 85 H 0.23 0.37 -0.33 -0.55 7.97 7.70 1njeA1 TRP 85 HA 0.22 0.09 0.64 -0.75 4.62 4.83 1njeA1 TRP 85 HB2 0.36 0.07 0.12 -0.04 3.23 3.73 1njeA1 TRP 85 HB3 0.25 0.03 0.07 -0.04 3.23 3.54 1njeA1 TRP 85 HD1 0.27 0.03 0.06 -0.04 7.22 7.54 1njeA1 TRP 85 HE1 -0.16 0.00 -0.02 -0.04 10.20 9.98 1njeA1 TRP 85 HE3 0.14 0.02 0.02 -0.04 7.59 7.74 1njeA1 TRP 85 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 1njeA1 TRP 85 HZ3 0.07 0.04 -0.05 -0.04 7.13 7.15 1njeA1 TRP 85 HH2 0.05 0.04 -0.08 -0.04 7.19 7.16 1njeA1 ALA 86 H 0.43 0.31 0.07 -0.55 8.40 8.66 1njeA1 ALA 86 HA 0.33 0.14 0.46 -0.75 4.34 4.51 1njeA1 ALA 86 HB3 0.48 0.04 0.10 -0.04 1.41 1.99 1njeA1 PHE 87 H 0.17 0.45 -0.23 -0.55 8.34 8.18 1njeA1 PHE 87 HA -0.92 0.06 0.47 -0.75 4.62 3.47 1njeA1 PHE 87 HB2 -0.38 -0.02 -0.07 -0.04 3.15 2.64 1njeA1 PHE 87 HB3 -0.20 0.04 0.01 -0.04 3.06 2.86 1njeA1 PHE 87 HD2 -0.71 0.01 -0.12 -0.04 7.28 6.43 1njeA1 PHE 87 HE2 -0.71 0.02 -0.20 -0.04 7.38 6.45 1njeA1 PHE 87 HZ -0.25 0.00 -0.09 -0.04 7.32 6.94 1njeA1 GLU 88 H 0.23 0.46 -0.11 -0.55 8.60 8.64 1njeA1 GLU 88 HA 0.11 -0.02 0.34 -0.75 4.29 3.97 1njeA1 GLU 88 HB2 0.36 0.17 0.26 -0.04 2.09 2.84 1njeA1 GLU 88 HB3 0.29 0.15 0.19 -0.04 1.99 2.57 1njeA1 GLU 88 HG2 0.19 0.04 -0.07 -0.04 2.34 2.45 1njeA1 GLU 88 HG3 0.28 -0.08 0.07 -0.04 2.34 2.57 1njeA1 LYS 89 H 0.13 0.32 -0.49 -0.55 8.42 7.82 1njeA1 LYS 89 HA 0.10 0.03 0.40 -0.75 4.32 4.10 1njeA1 LYS 89 HB2 0.21 0.07 0.15 -0.04 1.87 2.26 1njeA1 LYS 89 HB3 0.23 0.15 0.16 -0.04 1.79 2.29 1njeA1 LYS 89 HG2 0.28 -0.03 -0.09 -0.04 1.46 1.58 1njeA1 LYS 89 HG3 0.16 -0.05 0.06 -0.04 1.46 1.58 1njeA1 LYS 89 HD2 0.17 -0.04 0.03 -0.04 1.69 1.81 1njeA1 LYS 89 HD3 0.24 0.04 0.07 -0.04 1.68 1.99 1njeA1 LYS 89 HE2 0.09 -0.08 0.04 -0.04 2.99 3.00 1njeA1 LYS 89 HE3 0.07 0.11 0.07 -0.04 2.99 3.19 1njeA1 TRP 90 H 0.04 0.41 -0.03 -0.55 7.97 7.83 1njeA1 TRP 90 HA -0.50 0.01 0.49 -0.75 4.62 3.87 1njeA1 TRP 90 HB2 -0.39 0.01 0.14 -0.04 3.23 2.94 1njeA1 TRP 90 HB3 -0.58 0.05 0.17 -0.04 3.23 2.83 1njeA1 TRP 90 HD1 -1.11 -0.03 0.02 -0.04 7.22 6.06 1njeA1 TRP 90 HE1 0.14 0.00 -0.18 -0.04 10.20 10.12 1njeA1 TRP 90 HE3 -0.57 0.01 -0.05 -0.04 7.59 6.94 1njeA1 TRP 90 HZ2 0.15 0.02 -0.07 -0.04 7.44 7.49 1njeA1 TRP 90 HZ3 0.10 0.05 -0.02 -0.04 7.13 7.22 1njeA1 TRP 90 HH2 0.18 -0.00 -0.04 -0.04 7.19 7.29 1njeA1 VAL 91 H -0.60 0.67 -0.15 -0.55 8.24 7.60 1njeA1 VAL 91 HA -1.80 -0.00 0.35 -0.75 4.13 1.93 1njeA1 VAL 91 HB -0.69 0.07 0.02 -0.04 2.12 1.49 1njeA1 VAL 91 HG13 -0.46 -0.00 -0.19 -0.04 0.97 0.29 1njeA1 VAL 91 HG23 -1.82 -0.03 -0.07 -0.04 0.95 -1.01 1njeA1 LYS 92 H -0.22 0.30 -0.42 -0.55 8.42 7.52 1njeA1 LYS 92 HA -0.10 0.06 0.62 -0.75 4.32 4.15 1njeA1 LYS 92 HB2 -0.02 0.14 0.17 -0.04 1.87 2.12 1njeA1 LYS 92 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 1njeA1 LYS 92 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1njeA1 LYS 92 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 1njeA1 LYS 92 HD2 -0.05 -0.02 -0.13 -0.04 1.69 1.45 1njeA1 LYS 92 HD3 0.01 0.29 0.05 -0.04 1.68 1.99 1njeA1 LYS 92 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 1njeA1 LYS 92 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1njeA1 SER 93 H -0.15 0.24 -0.23 -0.55 8.46 7.78 1njeA1 SER 93 HA 0.05 -0.05 0.50 -0.75 4.49 4.24 1njeA1 SER 93 HB2 0.27 0.05 0.16 -0.04 3.95 4.39 1njeA1 SER 93 HB3 -0.10 0.32 0.29 -0.04 3.93 4.39 1njeA1 ASP 94 H 0.03 0.09 0.22 -0.55 8.40 8.19 1njeA1 ASP 94 HA -0.06 0.17 0.36 -0.75 4.63 4.35 1njeA1 ASP 94 HB2 0.05 0.01 0.07 -0.04 2.71 2.79 1njeA1 ASP 94 HB3 0.03 0.02 0.15 -0.04 2.70 2.86 1njeA1 GLU 95 H 0.06 -0.02 -0.36 -0.55 8.60 7.74 1njeA1 GLU 95 HA 0.06 0.04 0.38 -0.75 4.29 4.01 1njeA1 GLU 95 HB2 0.32 0.01 -0.03 -0.04 2.09 2.34 1njeA1 GLU 95 HB3 0.31 -0.02 -0.02 -0.04 1.99 2.22 1njeA1 GLU 95 HG2 0.19 0.01 -0.00 -0.04 2.34 2.50 1njeA1 GLU 95 HG3 0.18 -0.06 -0.00 -0.04 2.34 2.42 1njeA1 TYR 96 H -0.22 0.48 -0.37 -0.55 8.29 7.63 1njeA1 TYR 96 HA -0.52 -0.11 0.39 -0.75 4.56 3.56 1njeA1 TYR 96 HB2 -1.48 0.06 0.02 -0.04 3.06 1.62 1njeA1 TYR 96 HB3 -0.64 0.33 0.07 -0.04 2.98 2.70 1njeA1 TYR 96 HD2 -1.33 0.07 -0.09 -0.04 7.15 5.76 1njeA1 TYR 96 HE2 -0.38 0.04 -0.16 -0.04 6.85 6.31 1njeA1 HIS 97 H -0.54 0.09 0.02 -0.55 8.41 7.42 1njeA1 HIS 97 HA -0.41 0.17 0.69 -0.75 4.63 4.33 1njeA1 HIS 97 HB2 -0.13 -0.05 0.15 -0.04 3.26 3.19 1njeA1 HIS 97 HB3 -0.15 -0.08 0.09 -0.04 3.20 3.03 1njeA1 HIS 97 HD2 0.00 -0.06 -0.04 -0.04 6.97 6.82 1njeA1 HIS 97 HE1 -0.03 -0.12 0.04 -0.04 7.75 7.60 1njeA1 GLY 98 H -0.86 0.36 -0.02 -0.55 8.43 7.37 1njeA1 GLY 98 HA2 -0.19 0.08 0.47 -0.51 4.01 3.86 1njeA1 GLY 98 HA3 -0.37 0.02 0.34 -0.51 4.01 3.48 1njeA1 PRO 99 HA 0.04 0.02 0.41 -0.51 4.44 4.41 1njeA1 PRO 99 HB2 0.10 -0.01 -0.00 -0.04 2.28 2.33 1njeA1 PRO 99 HB3 0.09 -0.02 0.09 -0.04 2.02 2.14 1njeA1 PRO 99 HG2 0.03 0.04 0.07 -0.04 2.03 2.14 1njeA1 PRO 99 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 1njeA1 PRO 99 HD2 0.05 0.12 0.15 -0.04 3.68 3.97 1njeA1 PRO 99 HD3 -0.03 0.16 0.21 -0.04 3.65 3.95 1njeA1 ASP 100 H 0.09 0.09 0.15 -0.55 8.40 8.18 1njeA1 ASP 100 HA 0.08 0.15 0.35 -0.75 4.63 4.45 1njeA1 ASP 100 HB2 0.07 0.01 0.16 -0.04 2.71 2.92 1njeA1 ASP 100 HB3 0.12 -0.05 0.04 -0.04 2.70 2.76 1njeA1 MET 101 H 0.31 -0.01 -0.29 -0.55 8.47 7.93 1njeA1 MET 101 HA 0.48 -0.07 0.23 -0.75 4.52 4.40 1njeA1 MET 101 HB2 0.07 0.32 -0.37 -0.04 2.15 2.13 1njeA1 MET 101 HB3 -0.04 0.01 -0.06 -0.04 2.03 1.91 1njeA1 MET 101 HG2 -0.17 0.04 -0.08 -0.04 2.63 2.38 1njeA1 MET 101 HG3 0.16 -0.12 0.01 -0.04 2.56 2.58 1njeA1 MET 101 HE3 -0.07 -0.03 -0.06 -0.04 2.10 1.91 1njeA1 THR 102 H 0.10 0.13 -0.57 -0.55 8.28 7.39 1njeA1 THR 102 HA 0.09 0.08 0.48 -0.75 4.39 4.29 1njeA1 THR 102 HB -0.04 -0.02 0.01 -0.04 4.32 4.22 1njeA1 THR 102 HG23 0.01 0.08 0.07 -0.04 1.22 1.34 1njeA1 ASP 103 H -0.10 0.21 0.19 -0.55 8.40 8.16 1njeA1 ASP 103 HA -0.43 0.03 0.35 -0.75 4.63 3.83 1njeA1 ASP 103 HB2 -0.23 0.04 -0.29 -0.04 2.71 2.19 1njeA1 ASP 103 HB3 -0.32 -0.06 0.17 -0.04 2.70 2.45 1njeA1 PHE 104 H 0.14 0.37 -0.50 -0.55 8.34 7.80 1njeA1 PHE 104 HA 0.15 0.02 0.08 -0.75 4.62 4.12 1njeA1 PHE 104 HB2 -0.40 -0.06 -0.04 -0.04 3.15 2.61 1njeA1 PHE 104 HB3 0.23 0.20 0.02 -0.04 3.06 3.46 1njeA1 PHE 104 HD2 -0.14 0.26 -0.04 -0.04 7.28 7.31 1njeA1 PHE 104 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1njeA1 PHE 104 HZ 0.10 0.09 0.06 -0.04 7.32 7.53 1njeA1 GLY 105 H -0.68 0.06 -0.47 -0.55 8.43 6.79 1njeA1 GLY 105 HA2 -0.16 0.07 0.42 -0.51 4.01 3.84 1njeA1 GLY 105 HA3 -0.18 0.03 0.27 -0.51 4.01 3.61 1njeA1 HIS 106 H 0.12 0.26 0.03 -0.55 8.41 8.27 1njeA1 HIS 106 HA -0.04 0.13 0.40 -0.75 4.63 4.36 1njeA1 HIS 106 HB2 -0.11 0.02 0.16 -0.04 3.26 3.29 1njeA1 HIS 106 HB3 -0.05 0.03 0.05 -0.04 3.20 3.19 1njeA1 HIS 106 HD2 -0.02 0.03 0.01 -0.04 6.97 6.94 1njeA1 HIS 106 HE1 -0.08 -0.01 0.01 -0.04 7.75 7.63 1njeA1 ARG 107 H -0.10 0.53 -0.08 -0.55 8.46 8.25 1njeA1 ARG 107 HA -0.17 0.05 0.16 -0.75 4.34 3.63 1njeA1 ARG 107 HB2 -0.40 0.09 -0.11 -0.04 1.90 1.43 1njeA1 ARG 107 HB3 -0.90 -0.02 -0.20 -0.04 1.80 0.63 1njeA1 ARG 107 HG2 -1.49 -0.08 -0.13 -0.04 1.67 -0.07 1njeA1 ARG 107 HG3 -0.44 0.01 -0.04 -0.04 1.67 1.16 1njeA1 ARG 107 HD2 -0.43 -0.03 -0.07 -0.04 3.22 2.65 1njeA1 ARG 107 HD3 -0.39 0.04 -0.09 -0.04 3.22 2.74 1njeA1 SER 108 H 0.06 0.54 -0.40 -0.55 8.46 8.12 1njeA1 SER 108 HA 0.40 -0.03 0.48 -0.75 4.49 4.59 1njeA1 SER 108 HB2 -0.04 -0.08 0.06 -0.04 3.95 3.85 1njeA1 SER 108 HB3 -0.22 -0.03 0.05 -0.04 3.93 3.69 1njeA1 GLN 109 H 0.02 0.40 -0.14 -0.55 8.47 8.20 1njeA1 GLN 109 HA 0.05 -0.02 0.29 -0.75 4.36 3.93 1njeA1 GLN 109 HB2 0.00 0.23 0.22 -0.04 2.15 2.56 1njeA1 GLN 109 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1njeA1 GLN 109 HG2 0.03 -0.02 0.12 -0.04 2.40 2.48 1njeA1 GLN 109 HG3 0.02 -0.07 0.07 -0.04 2.39 2.37 1njeA1 GLN 109 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.84 1njeA1 GLN 109 HE22 -0.05 0.08 -0.02 -0.04 7.69 7.65 1njeA1 LYS 110 H 0.02 0.28 -0.54 -0.55 8.42 7.62 1njeA1 LYS 110 HA 0.02 0.16 0.86 -0.75 4.32 4.60 1njeA1 LYS 110 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 1njeA1 LYS 110 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.83 1njeA1 LYS 110 HG2 0.00 0.01 -0.19 -0.04 1.46 1.24 1njeA1 LYS 110 HG3 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1njeA1 LYS 110 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1njeA1 LYS 110 HD3 0.01 0.09 -0.03 -0.04 1.68 1.70 1njeA1 LYS 110 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1njeA1 LYS 110 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1njeA1 ASP 111 H 0.07 0.55 -0.33 -0.55 8.40 8.14 1njeA1 ASP 111 HA 0.05 0.12 0.63 -0.75 4.63 4.68 1njeA1 ASP 111 HB2 0.01 0.16 -0.12 -0.04 2.71 2.72 1njeA1 ASP 111 HB3 0.15 0.09 0.17 -0.04 2.70 3.07 1njeA1 PRO 112 HA 0.08 0.13 0.36 -0.51 4.44 4.50 1njeA1 PRO 112 HB2 0.05 0.04 -0.02 -0.04 2.28 2.31 1njeA1 PRO 112 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1njeA1 PRO 112 HG2 0.05 -0.08 0.11 -0.04 2.03 2.07 1njeA1 PRO 112 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1njeA1 PRO 112 HD2 0.05 0.15 0.20 -0.04 3.68 4.04 1njeA1 PRO 112 HD3 0.05 0.21 0.07 -0.04 3.65 3.94 1njeA1 GLU 113 H 0.08 0.13 -0.13 -0.55 8.60 8.13 1njeA1 GLU 113 HA 0.06 0.18 0.69 -0.75 4.29 4.46 1njeA1 GLU 113 HB2 0.05 0.04 0.07 -0.04 2.09 2.21 1njeA1 GLU 113 HB3 0.08 0.01 0.06 -0.04 1.99 2.09 1njeA1 GLU 113 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 1njeA1 GLU 113 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.25 1njeA1 PHE 114 H 0.21 0.16 -0.12 -0.55 8.34 8.03 1njeA1 PHE 114 HA 0.03 0.03 0.45 -0.75 4.62 4.38 1njeA1 PHE 114 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 1njeA1 PHE 114 HB3 -0.00 0.25 0.09 -0.04 3.06 3.36 1njeA1 PHE 114 HD2 -0.02 0.05 -0.33 -0.04 7.28 6.94 1njeA1 PHE 114 HE2 -0.05 -0.03 -0.08 -0.04 7.38 7.17 1njeA1 PHE 114 HZ 0.08 0.01 -0.16 -0.04 7.32 7.21 1njeA1 ALA 115 H 0.15 0.74 -0.06 -0.55 8.40 8.68 1njeA1 ALA 115 HA -0.13 -0.04 0.37 -0.75 4.34 3.78 1njeA1 ALA 115 HB3 0.14 0.09 0.08 -0.04 1.41 1.67 1njeA1 ALA 116 H 0.02 0.22 -0.97 -0.55 8.40 7.12 1njeA1 ALA 116 HA 0.10 0.06 0.58 -0.75 4.34 4.32 1njeA1 ALA 116 HB3 0.03 0.09 0.15 -0.04 1.41 1.65 1njeA1 VAL 117 H -0.09 0.39 0.09 -0.55 8.24 8.08 1njeA1 VAL 117 HA -0.03 0.03 0.39 -0.75 4.13 3.76 1njeA1 VAL 117 HB -0.26 0.04 0.10 -0.04 2.12 1.95 1njeA1 VAL 117 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.96 1njeA1 VAL 117 HG23 -0.02 0.04 0.15 -0.04 0.95 1.08 1njeA1 TYR 118 H -0.31 0.62 -0.16 -0.55 8.29 7.89 1njeA1 TYR 118 HA -0.28 0.02 0.34 -0.75 4.56 3.89 1njeA1 TYR 118 HB2 -0.73 0.01 0.02 -0.04 3.06 2.32 1njeA1 TYR 118 HB3 -0.58 0.07 0.10 -0.04 2.98 2.53 1njeA1 TYR 118 HD2 -0.68 0.04 -0.02 -0.04 7.15 6.45 1njeA1 TYR 118 HE2 -0.62 0.00 -0.09 -0.04 6.85 6.10 1njeA1 HIS 119 H -0.28 0.53 -0.15 -0.55 8.41 7.97 1njeA1 HIS 119 HA -0.46 -0.03 0.37 -0.75 4.63 3.75 1njeA1 HIS 119 HB2 -0.08 0.13 0.14 -0.04 3.26 3.41 1njeA1 HIS 119 HB3 -0.14 -0.06 0.07 -0.04 3.20 3.03 1njeA1 HIS 119 HD2 -0.28 -0.07 -0.01 -0.04 6.97 6.56 1njeA1 HIS 119 HE1 0.09 -0.03 -0.01 -0.04 7.75 7.76 1njeA1 GLU 120 H -0.03 0.46 -0.35 -0.55 8.60 8.14 1njeA1 GLU 120 HA -0.00 0.04 0.56 -0.75 4.29 4.13 1njeA1 GLU 120 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 1njeA1 GLU 120 HB3 0.00 0.11 0.16 -0.04 1.99 2.23 1njeA1 GLU 120 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1njeA1 GLU 120 HG3 0.03 -0.01 -0.16 -0.04 2.34 2.16 1njeA1 GLU 121 H -0.01 0.59 -0.02 -0.55 8.60 8.62 1njeA1 GLU 121 HA 0.18 0.01 0.39 -0.75 4.29 4.12 1njeA1 GLU 121 HB2 0.11 0.16 0.16 -0.04 2.09 2.47 1njeA1 GLU 121 HB3 0.20 0.06 0.08 -0.04 1.99 2.28 1njeA1 GLU 121 HG2 0.25 0.02 -0.04 -0.04 2.34 2.52 1njeA1 GLU 121 HG3 0.46 -0.06 -0.00 -0.04 2.34 2.70 1njeA1 MET 122 H -0.14 0.50 -0.24 -0.55 8.47 8.04 1njeA1 MET 122 HA 0.13 0.01 0.45 -0.75 4.52 4.36 1njeA1 MET 122 HB2 -0.89 0.05 0.01 -0.04 2.15 1.28 1njeA1 MET 122 HB3 -0.34 0.10 0.11 -0.04 2.03 1.85 1njeA1 MET 122 HG2 -0.39 0.00 -0.08 -0.04 2.63 2.12 1njeA1 MET 122 HG3 -0.14 -0.02 -0.29 -0.04 2.56 2.08 1njeA1 MET 122 HE3 -1.04 0.00 -0.12 -0.04 2.10 0.91 1njeA1 ALA 123 H -0.05 0.57 -0.08 -0.55 8.40 8.29 1njeA1 ALA 123 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 1njeA1 ALA 123 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1njeA1 LYS 124 H 0.05 0.42 -0.45 -0.55 8.42 7.89 1njeA1 LYS 124 HA -0.03 0.00 0.37 -0.75 4.32 3.90 1njeA1 LYS 124 HB2 0.08 0.16 0.14 -0.04 1.87 2.21 1njeA1 LYS 124 HB3 0.19 0.22 0.18 -0.04 1.79 2.34 1njeA1 LYS 124 HG2 0.15 0.01 0.01 -0.04 1.46 1.60 1njeA1 LYS 124 HG3 -0.00 -0.05 -0.09 -0.04 1.46 1.28 1njeA1 LYS 124 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1njeA1 LYS 124 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1njeA1 LYS 124 HE2 0.05 0.04 -0.01 -0.04 2.99 3.02 1njeA1 LYS 124 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1njeA1 PHE 125 H 0.26 0.54 -0.03 -0.55 8.34 8.56 1njeA1 PHE 125 HA -0.45 -0.02 0.29 -0.75 4.62 3.68 1njeA1 PHE 125 HB2 0.04 0.05 0.11 -0.04 3.15 3.31 1njeA1 PHE 125 HB3 0.19 0.11 0.20 -0.04 3.06 3.53 1njeA1 PHE 125 HD2 -0.34 0.01 -0.11 -0.04 7.28 6.80 1njeA1 PHE 125 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1njeA1 PHE 125 HZ 0.15 0.12 -0.27 -0.04 7.32 7.28 1njeA1 ASP 126 H 0.18 0.75 -0.13 -0.55 8.40 8.65 1njeA1 ASP 126 HA -0.14 -0.04 0.40 -0.75 4.63 4.09 1njeA1 ASP 126 HB2 0.07 0.15 0.07 -0.04 2.71 2.95 1njeA1 ASP 126 HB3 0.11 -0.04 -0.03 -0.04 2.70 2.70 1njeA1 ASP 127 H -0.08 0.60 -0.22 -0.55 8.40 8.15 1njeA1 ASP 127 HA -0.01 0.02 0.46 -0.75 4.63 4.35 1njeA1 ASP 127 HB2 -0.11 0.07 0.14 -0.04 2.71 2.77 1njeA1 ASP 127 HB3 -0.19 0.13 0.18 -0.04 2.70 2.78 1njeA1 ARG 128 H -0.29 0.62 -0.03 -0.55 8.46 8.21 1njeA1 ARG 128 HA -0.30 -0.03 0.39 -0.75 4.34 3.65 1njeA1 ARG 128 HB2 -0.62 0.13 0.06 -0.04 1.90 1.43 1njeA1 ARG 128 HB3 -1.42 0.02 -0.05 -0.04 1.80 0.30 1njeA1 ARG 128 HG2 -0.44 0.00 0.01 -0.04 1.67 1.20 1njeA1 ARG 128 HG3 -0.86 0.03 -0.03 -0.04 1.67 0.77 1njeA1 ARG 128 HD2 -1.37 -0.01 0.00 -0.04 3.22 1.80 1njeA1 ARG 128 HD3 -0.38 -0.11 0.15 -0.04 3.22 2.84 1njeA1 VAL 129 H -0.29 0.52 -0.34 -0.55 8.24 7.58 1njeA1 VAL 129 HA 0.15 -0.03 0.36 -0.75 4.13 3.86 1njeA1 VAL 129 HB -0.22 0.18 0.10 -0.04 2.12 2.14 1njeA1 VAL 129 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.74 1njeA1 VAL 129 HG23 -0.71 0.04 -0.12 -0.04 0.95 0.12 1njeA1 LEU 130 H -0.01 0.41 -0.23 -0.55 8.37 7.99 1njeA1 LEU 130 HA 0.00 -0.01 0.37 -0.75 4.35 3.95 1njeA1 LEU 130 HB2 0.18 0.12 0.22 -0.04 1.64 2.12 1njeA1 LEU 130 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1njeA1 LEU 130 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1njeA1 LEU 130 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.80 1njeA1 LEU 130 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.74 1njeA1 HIS 131 H 0.16 0.33 -0.23 -0.55 8.41 8.12 1njeA1 HIS 131 HA -0.03 0.19 0.93 -0.75 4.63 4.97 1njeA1 HIS 131 HB2 -0.08 0.00 0.05 -0.04 3.26 3.19 1njeA1 HIS 131 HB3 -0.05 -0.07 -0.00 -0.04 3.20 3.04 1njeA1 HIS 131 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.83 1njeA1 HIS 131 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1njeA1 ASP 132 H 0.04 0.55 0.06 -0.55 8.40 8.50 1njeA1 ASP 132 HA 0.04 0.09 0.75 -0.75 4.63 4.75 1njeA1 ASP 132 HB2 -0.06 0.05 0.17 -0.04 2.71 2.84 1njeA1 ASP 132 HB3 0.13 0.01 0.28 -0.04 2.70 3.08 1njeA1 ASP 133 H 0.04 0.31 0.20 -0.55 8.40 8.40 1njeA1 ASP 133 HA 0.03 0.12 0.33 -0.75 4.63 4.35 1njeA1 ASP 133 HB2 0.02 -0.04 0.16 -0.04 2.71 2.81 1njeA1 ASP 133 HB3 0.02 0.02 -0.05 -0.04 2.70 2.64 1njeA1 ALA 134 H 0.06 0.09 -0.16 -0.55 8.40 7.84 1njeA1 ALA 134 HA 0.02 0.12 0.47 -0.75 4.34 4.19 1njeA1 ALA 134 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1njeA1 PHE 135 H 0.19 0.05 -0.30 -0.55 8.34 7.72 1njeA1 PHE 135 HA 0.05 0.06 0.34 -0.75 4.62 4.31 1njeA1 PHE 135 HB2 -0.01 -0.08 0.10 -0.04 3.15 3.12 1njeA1 PHE 135 HB3 -0.06 0.30 0.15 -0.04 3.06 3.41 1njeA1 PHE 135 HD2 -0.07 0.02 -0.30 -0.04 7.28 6.89 1njeA1 PHE 135 HE2 -0.64 0.04 -0.10 -0.04 7.38 6.64 1njeA1 PHE 135 HZ -1.94 0.01 -0.06 -0.04 7.32 5.29 1njeA1 ALA 136 H 0.12 0.81 -0.03 -0.55 8.40 8.75 1njeA1 ALA 136 HA 0.00 -0.09 0.42 -0.75 4.34 3.92 1njeA1 ALA 136 HB3 0.04 0.11 0.12 -0.04 1.41 1.65 1njeA1 ALA 137 H -0.00 0.56 -0.06 -0.55 8.40 8.36 1njeA1 ALA 137 HA -0.02 -0.05 0.29 -0.75 4.34 3.81 1njeA1 ALA 137 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1njeA1 LYS 138 H -0.18 0.29 -0.65 -0.55 8.42 7.32 1njeA1 LYS 138 HA -0.25 0.15 0.83 -0.75 4.32 4.29 1njeA1 LYS 138 HB2 -0.28 -0.04 0.04 -0.04 1.87 1.54 1njeA1 LYS 138 HB3 -0.55 0.03 0.16 -0.04 1.79 1.39 1njeA1 LYS 138 HG2 -2.32 -0.03 -0.14 -0.04 1.46 -1.06 1njeA1 LYS 138 HG3 -0.69 0.01 0.06 -0.04 1.46 0.80 1njeA1 LYS 138 HD2 -0.19 -0.02 -0.02 -0.04 1.69 1.42 1njeA1 LYS 138 HD3 -0.21 -0.05 -0.02 -0.04 1.68 1.36 1njeA1 LYS 138 HE2 -0.16 0.03 0.02 -0.04 2.99 2.83 1njeA1 LYS 138 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.85 1njeA1 TYR 139 H -0.30 0.63 0.28 -0.55 8.29 8.35 1njeA1 TYR 139 HA 0.00 0.24 1.01 -0.75 4.56 5.06 1njeA1 TYR 139 HB2 -0.66 -0.01 0.01 -0.04 3.06 2.36 1njeA1 TYR 139 HB3 0.13 0.01 0.11 -0.04 2.98 3.19 1njeA1 TYR 139 HD2 -0.98 0.02 -0.04 -0.04 7.15 6.11 1njeA1 TYR 139 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.85 1njeA1 GLY 140 H -0.03 0.68 0.33 -0.55 8.43 8.86 1njeA1 GLY 140 HA2 0.20 0.05 0.71 -0.51 4.01 4.45 1njeA1 GLY 140 HA3 0.07 -0.09 0.40 -0.51 4.01 3.89 1njeA1 ASP 141 H 0.06 0.25 -0.58 -0.55 8.40 7.58 1njeA1 ASP 141 HA 0.10 0.10 1.02 -0.75 4.63 5.09 1njeA1 ASP 141 HB2 0.01 0.04 -0.06 -0.04 2.71 2.66 1njeA1 ASP 141 HB3 -0.00 0.13 0.06 -0.04 2.70 2.85 1njeA1 LEU 142 H 0.15 0.55 0.23 -0.55 8.37 8.75 1njeA1 LEU 142 HA 0.14 0.11 0.33 -0.75 4.35 4.18 1njeA1 LEU 142 HB2 0.12 0.06 0.06 -0.04 1.64 1.84 1njeA1 LEU 142 HB3 0.09 -0.02 -0.10 -0.04 1.64 1.57 1njeA1 LEU 142 HG 0.30 -0.01 -0.07 -0.04 1.64 1.81 1njeA1 LEU 142 HD13 0.45 -0.01 -0.06 -0.04 0.93 1.27 1njeA1 LEU 142 HD23 0.35 0.00 -0.11 -0.04 0.89 1.09 1njeA1 GLY 143 H -0.02 0.10 -0.17 -0.55 8.43 7.79 1njeA1 GLY 143 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 1njeA1 GLY 143 HA3 -0.05 0.18 0.49 -0.51 4.01 4.12 1njeA1 LEU 144 H -0.09 0.43 0.11 -0.55 8.37 8.27 1njeA1 LEU 144 HA -0.16 0.14 0.87 -0.75 4.35 4.45 1njeA1 LEU 144 HB2 -0.14 0.02 0.23 -0.04 1.64 1.71 1njeA1 LEU 144 HB3 -0.19 -0.01 0.09 -0.04 1.64 1.49 1njeA1 LEU 144 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 1njeA1 LEU 144 HD13 -0.16 0.00 0.03 -0.04 0.93 0.76 1njeA1 LEU 144 HD23 -0.19 0.02 -0.00 -0.04 0.89 0.67 1njeA1 VAL 145 H -0.22 0.40 0.10 -0.55 8.24 7.97 1njeA1 VAL 145 HA -0.33 0.17 0.58 -0.75 4.13 3.79 1njeA1 VAL 145 HB -0.24 0.13 -0.13 -0.04 2.12 1.83 1njeA1 VAL 145 HG13 -0.28 -0.01 -0.26 -0.04 0.97 0.37 1njeA1 VAL 145 HG23 -0.58 -0.04 -0.02 -0.04 0.95 0.28 1njeA1 TYR 146 H -0.58 0.17 0.11 -0.55 8.29 7.44 1njeA1 TYR 146 HA -0.38 0.07 0.35 -0.75 4.56 3.83 1njeA1 TYR 146 HB2 -1.89 -0.00 0.11 -0.04 3.06 1.24 1njeA1 TYR 146 HB3 -1.92 0.06 0.02 -0.04 2.98 1.09 1njeA1 TYR 146 HD2 -0.00 0.03 0.04 -0.04 7.15 7.17 1njeA1 TYR 146 HE2 0.46 0.10 0.01 -0.04 6.85 7.38 1njeA1 GLY 147 H -0.50 0.08 -0.20 -0.55 8.43 7.26 1njeA1 GLY 147 HA2 -0.31 0.07 0.35 -0.51 4.01 3.61 1njeA1 GLY 147 HA3 -0.47 0.32 0.25 -0.51 4.01 3.60 1njeA1 SER 148 H -0.26 0.25 -0.20 -0.55 8.46 7.70 1njeA1 SER 148 HA -0.08 0.14 0.56 -0.75 4.49 4.35 1njeA1 SER 148 HB2 -0.12 0.02 0.14 -0.04 3.95 3.95 1njeA1 SER 148 HB3 -0.15 -0.11 0.30 -0.04 3.93 3.93 1njeA1 GLN 149 H -0.08 0.30 0.01 -0.55 8.47 8.16 1njeA1 GLN 149 HA 0.22 0.01 0.32 -0.75 4.36 4.15 1njeA1 GLN 149 HB2 0.08 -0.04 0.05 -0.04 2.15 2.19 1njeA1 GLN 149 HB3 0.42 0.03 0.04 -0.04 2.02 2.48 1njeA1 GLN 149 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1njeA1 GLN 149 HG3 -0.11 -0.03 0.02 -0.04 2.39 2.23 1njeA1 GLN 149 HE21 -0.23 0.05 -0.15 -0.04 6.97 6.60 1njeA1 GLN 149 HE22 -0.22 -0.03 -0.03 -0.04 7.69 7.36 1njeA1 TRP 150 H 0.26 0.74 -0.20 -0.55 7.97 8.21 1njeA1 TRP 150 HA 0.15 0.04 0.48 -0.75 4.62 4.53 1njeA1 TRP 150 HB2 0.05 0.10 0.02 -0.04 3.23 3.36 1njeA1 TRP 150 HB3 0.12 -0.09 -0.10 -0.04 3.23 3.12 1njeA1 TRP 150 HD1 0.26 0.01 -0.24 -0.04 7.22 7.22 1njeA1 TRP 150 HE1 0.37 0.01 -0.10 -0.04 10.20 10.44 1njeA1 TRP 150 HE3 0.14 0.06 -0.18 -0.04 7.59 7.57 1njeA1 TRP 150 HZ2 -0.31 -0.02 -0.07 -0.04 7.44 7.00 1njeA1 TRP 150 HZ3 0.08 0.03 -0.06 -0.04 7.13 7.14 1njeA1 TRP 150 HH2 -0.36 0.00 -0.06 -0.04 7.19 6.72 1njeA1 ARG 151 H 0.19 0.42 -0.11 -0.55 8.46 8.41 1njeA1 ARG 151 HA 0.06 -0.11 0.80 -0.75 4.34 4.33 1njeA1 ARG 151 HB2 -0.04 0.24 0.18 -0.04 1.90 2.24 1njeA1 ARG 151 HB3 -0.11 -0.05 0.18 -0.04 1.80 1.78 1njeA1 ARG 151 HG2 0.23 -0.25 -0.12 -0.04 1.67 1.49 1njeA1 ARG 151 HG3 0.01 0.15 0.03 -0.04 1.67 1.82 1njeA1 ARG 151 HD2 -0.23 -0.19 -0.04 -0.04 3.22 2.72 1njeA1 ARG 151 HD3 -0.12 -0.06 -0.05 -0.04 3.22 2.95 1njeA1 ALA 152 H 0.13 0.43 -0.30 -0.55 8.40 8.10 1njeA1 ALA 152 HA -0.02 -0.11 0.30 -0.75 4.34 3.76 1njeA1 ALA 152 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 1njeA1 TRP 153 H 0.23 0.47 0.22 -0.55 7.97 8.34 1njeA1 TRP 153 HA -0.00 0.08 0.69 -0.75 4.62 4.63 1njeA1 TRP 153 HB2 0.02 0.20 0.21 -0.04 3.23 3.62 1njeA1 TRP 153 HB3 -0.01 -0.11 0.27 -0.04 3.23 3.34 1njeA1 TRP 153 HD1 0.00 -0.06 -0.35 -0.04 7.22 6.77 1njeA1 TRP 153 HE1 0.02 -0.05 -0.05 -0.04 10.20 10.07 1njeA1 TRP 153 HE3 0.07 0.28 0.17 -0.04 7.59 8.06 1njeA1 TRP 153 HZ2 0.03 -0.04 -0.04 -0.04 7.44 7.35 1njeA1 TRP 153 HZ3 0.10 -0.01 -0.24 -0.04 7.13 6.94 1njeA1 TRP 153 HH2 0.07 0.01 -0.62 -0.04 7.19 6.60 1njeA1 HIS 154 H -0.08 0.15 0.14 -0.55 8.41 8.07 1njeA1 HIS 154 HA 0.02 0.20 0.64 -0.75 4.63 4.73 1njeA1 HIS 154 HB2 -0.18 -0.10 0.15 -0.04 3.26 3.09 1njeA1 HIS 154 HB3 -0.08 0.10 -0.00 -0.04 3.20 3.18 1njeA1 HIS 154 HD2 -0.03 0.22 0.03 -0.04 6.97 7.14 1njeA1 HIS 154 HE1 -0.07 -0.01 -0.00 -0.04 7.75 7.63 1njeA1 THR 155 H 0.09 0.79 0.14 -0.55 8.28 8.75 1njeA1 THR 155 HA 0.19 0.14 0.59 -0.75 4.39 4.54 1njeA1 THR 155 HB 0.09 -0.14 0.10 -0.04 4.32 4.33 1njeA1 THR 155 HG23 0.12 0.07 -0.17 -0.04 1.22 1.19 1njeA1 SER 156 H 0.08 0.14 0.13 -0.55 8.46 8.27 1njeA1 SER 156 HA 0.03 0.17 0.51 -0.75 4.49 4.44 1njeA1 SER 156 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1njeA1 SER 156 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 1njeA1 LYS 157 H 0.05 0.02 -0.20 -0.55 8.42 7.73 1njeA1 LYS 157 HA 0.02 0.24 0.73 -0.75 4.32 4.56 1njeA1 LYS 157 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 1njeA1 LYS 157 HB3 0.02 0.03 0.20 -0.04 1.79 2.00 1njeA1 LYS 157 HG2 0.03 -0.09 -0.11 -0.04 1.46 1.25 1njeA1 LYS 157 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1njeA1 LYS 157 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1njeA1 LYS 157 HD3 0.02 0.08 0.02 -0.04 1.68 1.76 1njeA1 LYS 157 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1njeA1 LYS 157 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 1njeA1 GLY 158 H 0.04 0.31 -0.81 -0.55 8.43 7.42 1njeA1 GLY 158 HA2 0.06 0.07 0.29 -0.51 4.01 3.92 1njeA1 GLY 158 HA3 0.04 0.07 0.36 -0.51 4.01 3.97 1njeA1 ASP 159 H 0.03 0.32 -0.39 -0.55 8.40 7.82 1njeA1 ASP 159 HA 0.01 0.06 0.32 -0.75 4.63 4.27 1njeA1 ASP 159 HB2 0.01 0.05 0.10 -0.04 2.71 2.84 1njeA1 ASP 159 HB3 0.02 -0.08 -0.05 -0.04 2.70 2.55 1njeA1 THR 160 H -0.04 0.16 0.19 -0.55 8.28 8.03 1njeA1 THR 160 HA -0.11 0.33 0.84 -0.75 4.39 4.70 1njeA1 THR 160 HB -0.14 -0.01 -0.11 -0.04 4.32 4.02 1njeA1 THR 160 HG23 -0.61 0.03 -0.22 -0.04 1.22 0.39 1njeA1 ILE 161 H 0.06 0.36 0.16 -0.55 8.25 8.28 1njeA1 ILE 161 HA 0.00 0.17 0.95 -0.75 4.18 4.55 1njeA1 ILE 161 HB 0.09 -0.00 0.16 -0.04 1.89 2.10 1njeA1 ILE 161 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 1njeA1 ILE 161 HG13 0.08 -0.01 -0.36 -0.04 1.21 0.88 1njeA1 ILE 161 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 1njeA1 ILE 161 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.82 1njeA1 ASP 162 H -0.01 0.21 0.04 -0.55 8.40 8.09 1njeA1 ASP 162 HA 0.01 0.15 0.44 -0.75 4.63 4.49 1njeA1 ASP 162 HB2 -0.05 0.18 0.08 -0.04 2.71 2.88 1njeA1 ASP 162 HB3 -0.03 -0.02 0.20 -0.04 2.70 2.81 1njeA1 GLN 163 H 0.03 0.51 0.14 -0.55 8.47 8.60 1njeA1 GLN 163 HA -0.07 -0.00 0.37 -0.75 4.36 3.91 1njeA1 GLN 163 HB2 0.01 0.23 0.40 -0.04 2.15 2.75 1njeA1 GLN 163 HB3 -0.12 -0.04 0.14 -0.04 2.02 1.96 1njeA1 GLN 163 HG2 -0.23 -0.08 0.13 -0.04 2.40 2.18 1njeA1 GLN 163 HG3 -0.04 0.14 0.22 -0.04 2.39 2.67 1njeA1 GLN 163 HE21 -0.20 0.44 0.28 -0.04 6.97 7.45 1njeA1 GLN 163 HE22 0.22 0.32 0.28 -0.04 7.69 8.48 1njeA1 LEU 164 H 0.05 0.50 0.02 -0.55 8.37 8.39 1njeA1 LEU 164 HA 0.03 0.03 0.35 -0.75 4.35 4.01 1njeA1 LEU 164 HB2 0.13 0.05 -0.02 -0.04 1.64 1.76 1njeA1 LEU 164 HB3 0.20 0.05 -0.14 -0.04 1.64 1.71 1njeA1 LEU 164 HG -0.17 -0.02 -0.05 -0.04 1.64 1.37 1njeA1 LEU 164 HD13 0.45 0.01 -0.11 -0.04 0.93 1.24 1njeA1 LEU 164 HD23 0.15 -0.00 -0.01 -0.04 0.89 0.99 1njeA1 GLY 165 H 0.03 0.19 -0.34 -0.55 8.43 7.77 1njeA1 GLY 165 HA2 0.26 0.06 0.53 -0.51 4.01 4.36 1njeA1 GLY 165 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 1njeA1 ASP 166 H 0.01 0.59 -0.05 -0.55 8.40 8.40 1njeA1 ASP 166 HA -0.01 0.05 0.62 -0.75 4.63 4.53 1njeA1 ASP 166 HB2 -0.03 0.15 0.18 -0.04 2.71 2.97 1njeA1 ASP 166 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.64 1njeA1 VAL 167 H -0.01 0.63 0.06 -0.55 8.24 8.37 1njeA1 VAL 167 HA -0.03 0.03 0.35 -0.75 4.13 3.73 1njeA1 VAL 167 HB 0.03 0.03 0.05 -0.04 2.12 2.19 1njeA1 VAL 167 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1njeA1 VAL 167 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 1njeA1 ILE 168 H -0.01 0.37 -0.37 -0.55 8.25 7.69 1njeA1 ILE 168 HA -0.20 0.07 0.36 -0.75 4.18 3.65 1njeA1 ILE 168 HB -0.03 0.06 0.04 -0.04 1.89 1.92 1njeA1 ILE 168 HG12 -0.19 -0.05 -0.01 -0.04 1.49 1.20 1njeA1 ILE 168 HG13 -0.00 0.32 0.15 -0.04 1.21 1.63 1njeA1 ILE 168 HG23 -0.17 -0.01 -0.01 -0.04 0.93 0.70 1njeA1 ILE 168 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 1njeA1 GLU 169 H -0.04 0.34 -0.26 -0.55 8.60 8.09 1njeA1 GLU 169 HA -0.08 0.09 0.61 -0.75 4.29 4.16 1njeA1 GLU 169 HB2 -0.03 0.08 0.15 -0.04 2.09 2.25 1njeA1 GLU 169 HB3 -0.05 0.05 0.13 -0.04 1.99 2.08 1njeA1 GLU 169 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.25 1njeA1 GLU 169 HG3 -0.08 -0.03 -0.02 -0.04 2.34 2.17 1njeA1 GLN 170 H -0.07 0.57 -0.15 -0.55 8.47 8.27 1njeA1 GLN 170 HA -0.15 0.01 0.35 -0.75 4.36 3.82 1njeA1 GLN 170 HB2 -0.04 0.15 0.12 -0.04 2.15 2.35 1njeA1 GLN 170 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.98 1njeA1 GLN 170 HG2 0.04 -0.04 0.07 -0.04 2.40 2.43 1njeA1 GLN 170 HG3 0.00 -0.02 0.01 -0.04 2.39 2.34 1njeA1 GLN 170 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 1njeA1 GLN 170 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1njeA1 ILE 171 H -0.12 0.41 -0.32 -0.55 8.25 7.68 1njeA1 ILE 171 HA -0.10 0.04 0.25 -0.75 4.18 3.62 1njeA1 ILE 171 HB -0.20 0.12 0.03 -0.04 1.89 1.80 1njeA1 ILE 171 HG12 -0.15 -0.04 -0.03 -0.04 1.49 1.24 1njeA1 ILE 171 HG13 -0.15 0.18 0.04 -0.04 1.21 1.24 1njeA1 ILE 171 HG23 -0.18 -0.01 -0.14 -0.04 0.93 0.56 1njeA1 ILE 171 HD13 -0.63 -0.04 -0.10 -0.04 0.88 0.08 1njeA1 LYS 172 H -0.13 0.32 -0.30 -0.55 8.42 7.76 1njeA1 LYS 172 HA -0.11 0.10 0.57 -0.75 4.32 4.13 1njeA1 LYS 172 HB2 -0.11 0.05 0.19 -0.04 1.87 1.96 1njeA1 LYS 172 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.65 1njeA1 LYS 172 HG2 -0.11 0.02 0.05 -0.04 1.46 1.38 1njeA1 LYS 172 HG3 -0.11 0.26 0.11 -0.04 1.46 1.68 1njeA1 LYS 172 HD2 -0.08 -0.07 0.02 -0.04 1.69 1.52 1njeA1 LYS 172 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 1njeA1 LYS 172 HE2 -0.10 0.10 -0.13 -0.04 2.99 2.81 1njeA1 LYS 172 HE3 -0.09 -0.04 -0.12 -0.04 2.99 2.69 1njeA1 THR 173 H -0.18 0.30 -0.33 -0.55 8.28 7.52 1njeA1 THR 173 HA -0.12 0.19 0.92 -0.75 4.39 4.63 1njeA1 THR 173 HB -0.38 -0.08 0.05 -0.04 4.32 3.87 1njeA1 THR 173 HG23 -0.16 0.04 -0.05 -0.04 1.22 1.01 1njeA1 HIS 174 H -0.11 0.56 -0.02 -0.55 8.41 8.29 1njeA1 HIS 174 HA -0.01 0.11 0.73 -0.75 4.63 4.70 1njeA1 HIS 174 HB2 -0.03 0.10 0.16 -0.04 3.26 3.46 1njeA1 HIS 174 HB3 -0.01 -0.13 0.08 -0.04 3.20 3.10 1njeA1 HIS 174 HD2 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1njeA1 HIS 174 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1njeA1 PRO 175 HA -0.19 0.05 0.36 -0.51 4.44 4.15 1njeA1 PRO 175 HB2 -0.83 -0.07 0.08 -0.04 2.28 1.41 1njeA1 PRO 175 HB3 -0.38 -0.01 0.07 -0.04 2.02 1.65 1njeA1 PRO 175 HG2 -0.16 -0.01 0.00 -0.04 2.03 1.82 1njeA1 PRO 175 HG3 -0.15 0.36 0.06 -0.04 2.03 2.26 1njeA1 PRO 175 HD2 0.00 -0.01 -0.03 -0.04 3.68 3.61 1njeA1 PRO 175 HD3 -0.02 0.20 -0.47 -0.04 3.65 3.32 1njeA1 TYR 176 H -0.16 0.10 -0.21 -0.55 8.29 7.47 1njeA1 TYR 176 HA -0.12 0.15 0.30 -0.75 4.56 4.13 1njeA1 TYR 176 HB2 -0.04 0.00 0.06 -0.04 3.06 3.03 1njeA1 TYR 176 HB3 -0.06 -0.03 0.19 -0.04 2.98 3.04 1njeA1 TYR 176 HD2 -0.08 0.04 0.04 -0.04 7.15 7.11 1njeA1 TYR 176 HE2 -0.06 -0.05 0.03 -0.04 6.85 6.73 1njeA1 SER 177 H -0.01 0.59 -0.50 -0.55 8.46 7.98 1njeA1 SER 177 HA 0.03 0.01 0.60 -0.75 4.49 4.37 1njeA1 SER 177 HB2 0.06 0.03 0.06 -0.04 3.95 4.06 1njeA1 SER 177 HB3 0.04 0.19 0.10 -0.04 3.93 4.21 1njeA1 ARG 178 H 0.03 0.15 0.19 -0.55 8.46 8.28 1njeA1 ARG 178 HA 0.08 0.22 0.69 -0.75 4.34 4.58 1njeA1 ARG 178 HB2 0.03 -0.02 0.12 -0.04 1.90 1.99 1njeA1 ARG 178 HB3 0.05 -0.01 0.20 -0.04 1.80 2.00 1njeA1 ARG 178 HG2 0.11 0.04 -0.03 -0.04 1.67 1.75 1njeA1 ARG 178 HG3 0.06 0.08 0.07 -0.04 1.67 1.83 1njeA1 ARG 178 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 1njeA1 ARG 178 HD3 0.07 -0.01 0.02 -0.04 3.22 3.25 1njeA1 ARG 179 H 0.03 0.11 -0.52 -0.55 8.46 7.53 1njeA1 ARG 179 HA -0.00 0.23 0.90 -0.75 4.34 4.71 1njeA1 ARG 179 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 1njeA1 ARG 179 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 1njeA1 ARG 179 HG2 -0.01 0.06 -0.12 -0.04 1.67 1.56 1njeA1 ARG 179 HG3 0.01 -0.18 -0.35 -0.04 1.67 1.11 1njeA1 ARG 179 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1njeA1 ARG 179 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1njeA1 LEU 180 H 0.04 0.30 -0.21 -0.55 8.37 7.96 1njeA1 LEU 180 HA 0.03 0.14 0.60 -0.75 4.35 4.37 1njeA1 LEU 180 HB2 0.16 0.10 0.22 -0.04 1.64 2.07 1njeA1 LEU 180 HB3 0.18 -0.02 0.16 -0.04 1.64 1.92 1njeA1 LEU 180 HG 0.04 -0.10 -0.06 -0.04 1.64 1.48 1njeA1 LEU 180 HD13 0.01 0.05 0.02 -0.04 0.93 0.97 1njeA1 LEU 180 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 1njeA1 ILE 181 H -0.05 0.39 -0.46 -0.55 8.25 7.58 1njeA1 ILE 181 HA -0.17 0.24 0.91 -0.75 4.18 4.40 1njeA1 ILE 181 HB -0.08 0.01 -0.00 -0.04 1.89 1.78 1njeA1 ILE 181 HG12 -0.10 0.02 -0.11 -0.04 1.49 1.26 1njeA1 ILE 181 HG13 -0.06 -0.04 -0.21 -0.04 1.21 0.85 1njeA1 ILE 181 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.53 1njeA1 ILE 181 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 1njeA1 VAL 182 H -0.46 0.65 0.35 -0.55 8.24 8.23 1njeA1 VAL 182 HA -0.29 0.16 0.90 -0.75 4.13 4.15 1njeA1 VAL 182 HB -1.70 -0.05 0.13 -0.04 2.12 0.46 1njeA1 VAL 182 HG13 -0.37 -0.01 -0.11 -0.04 0.97 0.44 1njeA1 VAL 182 HG23 -0.29 0.01 -0.20 -0.04 0.95 0.43 1njeA1 SER 183 H -0.22 0.21 0.16 -0.55 8.46 8.06 1njeA1 SER 183 HA 0.08 0.26 1.41 -0.75 4.49 5.50 1njeA1 SER 183 HB2 -0.05 0.01 -0.04 -0.04 3.95 3.83 1njeA1 SER 183 HB3 -0.18 0.03 0.08 -0.04 3.93 3.82 1njeA1 ALA 184 H 0.42 0.73 0.40 -0.55 8.40 9.41 1njeA1 ALA 184 HA 0.59 0.16 0.79 -0.75 4.34 5.12 1njeA1 ALA 184 HB3 0.59 0.01 0.07 -0.04 1.41 2.04 1njeA1 TRP 185 H 0.56 0.08 -0.02 -0.55 7.97 8.05 1njeA1 TRP 185 HA 0.18 0.20 0.95 -0.75 4.62 5.20 1njeA1 TRP 185 HB2 0.18 0.02 0.05 -0.04 3.23 3.44 1njeA1 TRP 185 HB3 0.17 -0.01 0.19 -0.04 3.23 3.54 1njeA1 TRP 185 HD1 0.12 -0.02 -0.05 -0.04 7.22 7.22 1njeA1 TRP 185 HE1 0.07 0.01 -0.09 -0.04 10.20 10.14 1njeA1 TRP 185 HE3 0.14 -0.00 -0.09 -0.04 7.59 7.60 1njeA1 TRP 185 HZ2 0.06 0.01 -0.07 -0.04 7.44 7.40 1njeA1 TRP 185 HZ3 0.09 0.15 -0.11 -0.04 7.13 7.21 1njeA1 TRP 185 HH2 0.06 0.03 -0.06 -0.04 7.19 7.19 1njeA1 ASN 186 H -0.31 0.25 0.12 -0.55 8.53 8.04 1njeA1 ASN 186 HA 0.18 0.31 0.94 -0.75 4.76 5.43 1njeA1 ASN 186 HB2 -0.93 0.10 -0.01 -0.04 2.88 2.00 1njeA1 ASN 186 HB3 -0.46 -0.09 0.20 -0.04 2.79 2.40 1njeA1 ASN 186 HD21 -0.44 0.07 -0.00 -0.04 7.03 6.62 1njeA1 ASN 186 HD22 -1.87 0.04 -0.00 -0.04 7.74 5.87 1njeA1 PRO 187 HA -0.06 0.07 0.26 -0.51 4.44 4.20 1njeA1 PRO 187 HB2 0.07 0.03 0.01 -0.04 2.28 2.35 1njeA1 PRO 187 HB3 0.13 0.05 0.09 -0.04 2.02 2.24 1njeA1 PRO 187 HG2 0.19 0.04 0.09 -0.04 2.03 2.31 1njeA1 PRO 187 HG3 0.31 0.06 0.09 -0.04 2.03 2.45 1njeA1 PRO 187 HD2 0.16 0.06 0.20 -0.04 3.68 4.06 1njeA1 PRO 187 HD3 0.28 0.45 0.44 -0.04 3.65 4.77 1njeA1 GLU 188 H -0.08 0.03 -0.42 -0.55 8.60 7.58 1njeA1 GLU 188 HA -0.06 0.13 0.52 -0.75 4.29 4.13 1njeA1 GLU 188 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.03 1njeA1 GLU 188 HB3 -0.14 -0.02 0.01 -0.04 1.99 1.80 1njeA1 GLU 188 HG2 -0.10 0.03 -0.14 -0.04 2.34 2.09 1njeA1 GLU 188 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 1njeA1 ASP 189 H -0.25 0.22 0.02 -0.55 8.40 7.85 1njeA1 ASP 189 HA -0.15 0.19 0.84 -0.75 4.63 4.76 1njeA1 ASP 189 HB2 -0.29 0.01 0.04 -0.04 2.71 2.43 1njeA1 ASP 189 HB3 -0.20 -0.03 0.04 -0.04 2.70 2.47 1njeA1 VAL 190 H -0.35 0.52 0.09 -0.55 8.24 7.95 1njeA1 VAL 190 HA -0.36 -0.03 0.38 -0.75 4.13 3.36 1njeA1 VAL 190 HB -0.55 0.07 -0.08 -0.04 2.12 1.52 1njeA1 VAL 190 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 1njeA1 VAL 190 HG23 -1.76 -0.03 0.01 -0.04 0.95 -0.88 1njeA1 PRO 191 HA -0.02 0.12 0.59 -0.51 4.44 4.62 1njeA1 PRO 191 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1njeA1 PRO 191 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1njeA1 PRO 191 HG2 -0.05 0.06 -0.09 -0.04 2.03 1.90 1njeA1 PRO 191 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.98 1njeA1 PRO 191 HD2 -0.12 0.01 -0.62 -0.04 3.68 2.91 1njeA1 PRO 191 HD3 -0.07 0.10 -0.04 -0.04 3.65 3.59 1njeA1 THR 192 H -0.09 0.53 -0.13 -0.55 8.28 8.04 1njeA1 THR 192 HA -0.03 0.18 0.97 -0.75 4.39 4.76 1njeA1 THR 192 HB -0.04 -0.06 0.02 -0.04 4.32 4.20 1njeA1 THR 192 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1njeA1 MET 193 H -0.11 0.26 0.00 -0.55 8.47 8.08 1njeA1 MET 193 HA -0.07 0.02 0.46 -0.75 4.52 4.19 1njeA1 MET 193 HB2 -0.15 -0.08 -0.03 -0.04 2.15 1.86 1njeA1 MET 193 HB3 -0.14 -0.02 0.05 -0.04 2.03 1.88 1njeA1 MET 193 HG2 -0.18 0.14 -0.09 -0.04 2.63 2.46 1njeA1 MET 193 HG3 -0.16 0.02 -0.25 -0.04 2.56 2.12 1njeA1 MET 193 HE3 -0.20 0.04 -0.06 -0.04 2.10 1.84 1njeA1 ALA 194 H -0.07 0.06 0.14 -0.55 8.40 7.98 1njeA1 ALA 194 HA 0.03 0.15 0.52 -0.75 4.34 4.28 1njeA1 ALA 194 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 1njeA1 LEU 195 H -0.33 0.07 -0.09 -0.55 8.37 7.47 1njeA1 LEU 195 HA -0.08 0.29 0.95 -0.75 4.35 4.76 1njeA1 LEU 195 HB2 -0.64 -0.03 -0.05 -0.04 1.64 0.87 1njeA1 LEU 195 HB3 -0.60 -0.07 0.12 -0.04 1.64 1.04 1njeA1 LEU 195 HG -0.04 0.19 -0.27 -0.04 1.64 1.48 1njeA1 LEU 195 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1njeA1 LEU 195 HD23 -0.04 -0.05 -0.03 -0.04 0.89 0.74 1njeA1 PRO 196 HA -0.15 0.04 0.41 -0.51 4.44 4.23 1njeA1 PRO 196 HB2 0.27 -0.03 -0.05 -0.04 2.28 2.43 1njeA1 PRO 196 HB3 -0.11 -0.00 0.05 -0.04 2.02 1.91 1njeA1 PRO 196 HG2 0.10 0.00 0.00 -0.04 2.03 2.09 1njeA1 PRO 196 HG3 -0.06 0.25 -0.00 -0.04 2.03 2.18 1njeA1 PRO 196 HD2 0.06 0.01 0.10 -0.04 3.68 3.81 1njeA1 PRO 196 HD3 -0.01 0.37 -0.34 -0.04 3.65 3.63 1njeA1 PRO 197 HA 0.08 -0.03 0.38 -0.51 4.44 4.36 1njeA1 PRO 197 HB2 0.43 0.01 -0.20 -0.04 2.28 2.48 1njeA1 PRO 197 HB3 -0.22 -0.03 0.08 -0.04 2.02 1.80 1njeA1 PRO 197 HG2 0.51 -0.06 -0.08 -0.04 2.03 2.36 1njeA1 PRO 197 HG3 0.13 0.47 0.12 -0.04 2.03 2.72 1njeA1 PRO 197 HD2 -0.23 0.04 0.20 -0.04 3.68 3.65 1njeA1 PRO 197 HD3 -0.16 0.13 0.20 -0.04 3.65 3.78 1njeA1 CYS 198 H 0.27 0.07 0.13 -0.55 8.50 8.43 1njeA1 CYS 198 HA 0.13 0.13 0.61 -0.75 4.58 4.70 1njeA1 CYS 198 HB2 -0.23 -0.07 0.13 -0.04 2.97 2.76 1njeA1 CYS 198 HB3 -0.20 0.06 0.00 -0.04 2.97 2.78 1njeA1 HIS 199 H 0.18 0.06 -0.04 -0.55 8.41 8.07 1njeA1 HIS 199 HA 0.10 0.15 0.64 -0.75 4.63 4.77 1njeA1 HIS 199 HB2 0.19 -0.01 0.15 -0.04 3.26 3.54 1njeA1 HIS 199 HB3 -0.11 0.05 0.00 -0.04 3.20 3.11 1njeA1 HIS 199 HD2 -0.04 0.05 -0.12 -0.04 6.97 6.82 1njeA1 HIS 199 HE1 0.27 0.00 -0.02 -0.04 7.75 7.96 1njeA1 THR 200 H 0.24 0.29 0.13 -0.55 8.28 8.39 1njeA1 THR 200 HA 0.47 0.01 0.17 -0.75 4.39 4.29 1njeA1 THR 200 HB 0.29 0.05 0.14 -0.04 4.32 4.76 1njeA1 THR 200 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1njeA1 LEU 201 H 0.25 0.34 0.09 -0.55 8.37 8.51 1njeA1 LEU 201 HA 0.19 0.19 0.78 -0.75 4.35 4.76 1njeA1 LEU 201 HB2 0.10 0.02 0.09 -0.04 1.64 1.81 1njeA1 LEU 201 HB3 0.08 -0.10 -0.16 -0.04 1.64 1.42 1njeA1 LEU 201 HG -0.07 0.12 -0.17 -0.04 1.64 1.49 1njeA1 LEU 201 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1njeA1 LEU 201 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 1njeA1 TYR 202 H -0.21 0.50 0.37 -0.55 8.29 8.39 1njeA1 TYR 202 HA -0.09 0.26 1.17 -0.75 4.56 5.15 1njeA1 TYR 202 HB2 -0.18 0.08 0.08 -0.04 3.06 2.99 1njeA1 TYR 202 HB3 -0.08 -0.10 0.03 -0.04 2.98 2.79 1njeA1 TYR 202 HD2 -0.28 -0.01 -0.14 -0.04 7.15 6.68 1njeA1 TYR 202 HE2 -0.35 0.01 -0.11 -0.04 6.85 6.35 1njeA1 GLN 203 H -0.07 0.66 0.43 -0.55 8.47 8.94 1njeA1 GLN 203 HA -0.21 0.25 1.02 -0.75 4.36 4.67 1njeA1 GLN 203 HB2 -0.07 -0.03 -0.15 -0.04 2.15 1.86 1njeA1 GLN 203 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.91 1njeA1 GLN 203 HG2 0.04 0.05 -0.38 -0.04 2.40 2.07 1njeA1 GLN 203 HG3 0.01 -0.00 -0.11 -0.04 2.39 2.25 1njeA1 GLN 203 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1njeA1 GLN 203 HE22 0.05 0.03 -0.10 -0.04 7.69 7.63 1njeA1 PHE 204 H 0.07 0.52 0.27 -0.55 8.34 8.64 1njeA1 PHE 204 HA 0.09 0.22 1.03 -0.75 4.62 5.20 1njeA1 PHE 204 HB2 -0.00 0.01 0.15 -0.04 3.15 3.27 1njeA1 PHE 204 HB3 0.02 0.01 0.05 -0.04 3.06 3.10 1njeA1 PHE 204 HD2 0.01 0.12 -0.02 -0.04 7.28 7.35 1njeA1 PHE 204 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.19 1njeA1 PHE 204 HZ 0.08 -0.04 -0.12 -0.04 7.32 7.20 1njeA1 TYR 205 H 0.30 0.55 0.31 -0.55 8.29 8.91 1njeA1 TYR 205 HA 0.05 0.18 0.70 -0.75 4.56 4.73 1njeA1 TYR 205 HB2 0.04 0.08 -0.19 -0.04 3.06 2.94 1njeA1 TYR 205 HB3 0.05 -0.08 -0.03 -0.04 2.98 2.87 1njeA1 TYR 205 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.00 1njeA1 TYR 205 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.71 1njeA1 VAL 206 H -0.35 0.35 0.15 -0.55 8.24 7.84 1njeA1 VAL 206 HA -0.11 0.30 1.12 -0.75 4.13 4.69 1njeA1 VAL 206 HB -0.39 0.03 0.05 -0.04 2.12 1.77 1njeA1 VAL 206 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.40 1njeA1 VAL 206 HG23 -0.13 0.01 -0.08 -0.04 0.95 0.71 1njeA1 ASN 207 H -0.08 0.70 0.29 -0.55 8.53 8.90 1njeA1 ASN 207 HA 0.05 0.10 0.58 -0.75 4.76 4.73 1njeA1 ASN 207 HB2 -0.29 0.05 -0.31 -0.04 2.88 2.29 1njeA1 ASN 207 HB3 0.14 0.00 -0.05 -0.04 2.79 2.85 1njeA1 ASN 207 HD21 0.09 0.01 0.02 -0.04 7.03 7.11 1njeA1 ASN 207 HD22 0.11 0.01 -0.07 -0.04 7.74 7.75 1njeA1 ASP 208 H 0.13 0.19 0.12 -0.55 8.40 8.29 1njeA1 ASP 208 HA 0.06 0.04 0.34 -0.75 4.63 4.32 1njeA1 ASP 208 HB2 0.06 0.14 -0.24 -0.04 2.71 2.62 1njeA1 ASP 208 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 1njeA1 GLY 209 H -0.01 -0.03 -0.77 -0.55 8.43 7.08 1njeA1 GLY 209 HA2 -0.04 0.03 0.21 -0.51 4.01 3.70 1njeA1 GLY 209 HA3 -0.00 0.15 0.60 -0.51 4.01 4.24 1njeA1 LYS 210 H -0.00 0.60 -0.00 -0.55 8.42 8.47 1njeA1 LYS 210 HA 0.00 0.03 0.60 -0.75 4.32 4.20 1njeA1 LYS 210 HB2 0.05 0.06 -0.02 -0.04 1.87 1.92 1njeA1 LYS 210 HB3 0.05 -0.04 -0.37 -0.04 1.79 1.39 1njeA1 LYS 210 HG2 0.02 0.02 -0.18 -0.04 1.46 1.29 1njeA1 LYS 210 HG3 0.02 0.06 -0.37 -0.04 1.46 1.13 1njeA1 LYS 210 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1njeA1 LYS 210 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.55 1njeA1 LYS 210 HE2 0.04 0.26 -0.01 -0.04 2.99 3.24 1njeA1 LYS 210 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1njeA1 LEU 211 H 0.01 0.51 -0.10 -0.55 8.37 8.25 1njeA1 LEU 211 HA 0.05 0.22 1.03 -0.75 4.35 4.89 1njeA1 LEU 211 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.55 1njeA1 LEU 211 HB3 0.01 0.21 0.17 -0.04 1.64 1.99 1njeA1 LEU 211 HG 0.18 0.05 -0.30 -0.04 1.64 1.53 1njeA1 LEU 211 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1njeA1 LEU 211 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1njeA1 SER 212 H 0.20 0.76 0.47 -0.55 8.46 9.35 1njeA1 SER 212 HA 0.17 0.19 0.97 -0.75 4.49 5.06 1njeA1 SER 212 HB2 0.18 0.02 0.07 -0.04 3.95 4.18 1njeA1 SER 212 HB3 0.11 0.14 0.26 -0.04 3.93 4.40 1njeA1 LEU 213 H 0.17 0.48 0.41 -0.55 8.37 8.88 1njeA1 LEU 213 HA 0.06 0.34 1.05 -0.75 4.35 5.05 1njeA1 LEU 213 HB2 0.20 0.04 -0.13 -0.04 1.64 1.71 1njeA1 LEU 213 HB3 0.24 -0.04 0.09 -0.04 1.64 1.89 1njeA1 LEU 213 HG -0.23 0.06 -0.09 -0.04 1.64 1.34 1njeA1 LEU 213 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 1njeA1 LEU 213 HD23 0.23 -0.03 -0.47 -0.04 0.89 0.59 1njeA1 GLN 214 H -0.05 0.76 0.42 -0.55 8.47 9.06 1njeA1 GLN 214 HA -0.17 0.31 1.20 -0.75 4.36 4.94 1njeA1 GLN 214 HB2 -0.09 -0.02 0.01 -0.04 2.15 2.02 1njeA1 GLN 214 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.00 1njeA1 GLN 214 HG2 -0.05 -0.03 -0.29 -0.04 2.40 1.99 1njeA1 GLN 214 HG3 -0.14 0.08 0.04 -0.04 2.39 2.34 1njeA1 GLN 214 HE21 -0.07 -0.00 -0.08 -0.04 6.97 6.78 1njeA1 GLN 214 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.52 1njeA1 LEU 215 H -0.27 0.59 0.42 -0.55 8.37 8.57 1njeA1 LEU 215 HA -0.03 0.18 1.10 -0.75 4.35 4.84 1njeA1 LEU 215 HB2 -0.09 0.00 -0.09 -0.04 1.64 1.42 1njeA1 LEU 215 HB3 -0.41 -0.02 0.16 -0.04 1.64 1.34 1njeA1 LEU 215 HG -1.45 -0.01 -0.07 -0.04 1.64 0.07 1njeA1 LEU 215 HD13 -0.58 -0.02 -0.20 -0.04 0.93 0.09 1njeA1 LEU 215 HD23 -0.24 -0.00 -0.13 -0.04 0.89 0.48 1njeA1 TYR 216 H 0.09 0.70 0.34 -0.55 8.29 8.87 1njeA1 TYR 216 HA -0.10 0.26 1.03 -0.75 4.56 5.00 1njeA1 TYR 216 HB2 -0.06 0.03 0.04 -0.04 3.06 3.04 1njeA1 TYR 216 HB3 -0.02 -0.09 0.23 -0.04 2.98 3.05 1njeA1 TYR 216 HD2 -0.06 -0.05 -0.11 -0.04 7.15 6.88 1njeA1 TYR 216 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.62 1njeA1 GLN 217 H -0.46 0.75 0.21 -0.55 8.47 8.43 1njeA1 GLN 217 HA -0.01 0.17 1.12 -0.75 4.36 4.88 1njeA1 GLN 217 HB2 0.02 -0.04 -0.13 -0.04 2.15 1.96 1njeA1 GLN 217 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 1njeA1 GLN 217 HG2 0.16 0.09 -0.24 -0.04 2.40 2.36 1njeA1 GLN 217 HG3 0.03 -0.00 -0.18 -0.04 2.39 2.20 1njeA1 GLN 217 HE21 0.39 -0.14 -0.06 -0.04 6.97 7.12 1njeA1 GLN 217 HE22 0.27 0.45 0.19 -0.04 7.69 8.55 1njeA1 ARG 218 H 0.01 0.32 0.27 -0.55 8.46 8.50 1njeA1 ARG 218 HA -0.09 -0.03 0.45 -0.75 4.34 3.91 1njeA1 ARG 218 HB2 0.06 -0.00 0.07 -0.04 1.90 1.99 1njeA1 ARG 218 HB3 0.07 -0.01 0.13 -0.04 1.80 1.95 1njeA1 ARG 218 HG2 0.10 0.07 0.18 -0.04 1.67 1.98 1njeA1 ARG 218 HG3 0.10 -0.11 0.20 -0.04 1.67 1.82 1njeA1 ARG 218 HD2 0.09 -0.06 -0.06 -0.04 3.22 3.15 1njeA1 ARG 218 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 1njeA1 SER 219 H 0.10 0.26 -0.04 -0.55 8.46 8.23 1njeA1 SER 219 HA 0.18 0.28 0.93 -0.75 4.49 5.13 1njeA1 SER 219 HB2 0.14 0.02 -0.10 -0.04 3.95 3.97 1njeA1 SER 219 HB3 0.16 -0.05 -0.01 -0.04 3.93 3.98 1njeA1 ALA 220 H 0.27 0.48 0.23 -0.55 8.40 8.84 1njeA1 ALA 220 HA 0.13 0.05 0.73 -0.75 4.34 4.50 1njeA1 ALA 220 HB3 0.22 0.03 -0.23 -0.04 1.41 1.39 1njeA1 ASP 221 H 0.03 0.17 0.09 -0.55 8.40 8.14 1njeA1 ASP 221 HA -0.46 0.25 0.78 -0.75 4.63 4.44 1njeA1 ASP 221 HB2 0.09 0.10 0.10 -0.04 2.71 2.95 1njeA1 ASP 221 HB3 0.09 -0.17 0.25 -0.04 2.70 2.83 1njeA1 ILE 222 H -0.19 0.93 0.31 -0.55 8.25 8.75 1njeA1 ILE 222 HA 0.06 -0.02 0.23 -0.75 4.18 3.69 1njeA1 ILE 222 HB -0.02 0.00 0.02 -0.04 1.89 1.86 1njeA1 ILE 222 HG12 -0.26 -0.05 -0.12 -0.04 1.49 1.01 1njeA1 ILE 222 HG13 -0.21 0.08 0.00 -0.04 1.21 1.04 1njeA1 ILE 222 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.69 1njeA1 ILE 222 HD13 -0.22 0.02 -0.29 -0.04 0.88 0.34 1njeA1 PHE 223 H 0.30 0.03 -0.04 -0.55 8.34 8.08 1njeA1 PHE 223 HA 0.21 0.20 0.47 -0.75 4.62 4.74 1njeA1 PHE 223 HB2 0.15 0.02 0.05 -0.04 3.15 3.34 1njeA1 PHE 223 HB3 0.30 -0.09 0.11 -0.04 3.06 3.35 1njeA1 PHE 223 HD2 -0.15 -0.02 -0.07 -0.04 7.28 7.00 1njeA1 PHE 223 HE2 -0.06 0.04 -0.16 -0.04 7.38 7.16 1njeA1 PHE 223 HZ -0.01 0.10 -0.13 -0.04 7.32 7.24 1njeA1 LEU 224 H 0.23 -0.03 -0.03 -0.55 8.37 7.98 1njeA1 LEU 224 HA -0.23 0.28 0.72 -0.75 4.35 4.37 1njeA1 LEU 224 HB2 0.14 -0.08 0.05 -0.04 1.64 1.71 1njeA1 LEU 224 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1njeA1 LEU 224 HG 0.14 -0.09 -0.07 -0.04 1.64 1.58 1njeA1 LEU 224 HD13 0.16 0.04 -0.05 -0.04 0.93 1.04 1njeA1 LEU 224 HD23 -0.15 0.04 -0.07 -0.04 0.89 0.66 1njeA1 GLY 225 H 0.10 0.33 -0.08 -0.55 8.43 8.23 1njeA1 GLY 225 HA2 0.07 0.16 0.77 -0.51 4.01 4.50 1njeA1 GLY 225 HA3 0.12 -0.07 0.31 -0.51 4.01 3.86 1njeA1 VAL 226 H 0.15 0.52 0.05 -0.55 8.24 8.42 1njeA1 VAL 226 HA 0.28 -0.05 0.34 -0.75 4.13 3.95 1njeA1 VAL 226 HB 0.29 0.30 0.11 -0.04 2.12 2.77 1njeA1 VAL 226 HG13 0.29 -0.01 -0.15 -0.04 0.97 1.07 1njeA1 VAL 226 HG23 0.17 -0.00 -0.19 -0.04 0.95 0.89 1njeA1 PRO 227 HA -0.28 0.02 0.25 -0.51 4.44 3.92 1njeA1 PRO 227 HB2 0.00 0.03 -0.06 -0.04 2.28 2.20 1njeA1 PRO 227 HB3 -0.20 0.01 0.02 -0.04 2.02 1.81 1njeA1 PRO 227 HG2 -0.18 0.32 0.04 -0.04 2.03 2.16 1njeA1 PRO 227 HG3 -0.53 -0.02 0.02 -0.04 2.03 1.47 1njeA1 PRO 227 HD2 0.04 -0.02 -0.65 -0.04 3.68 3.01 1njeA1 PRO 227 HD3 0.03 0.32 -0.00 -0.04 3.65 3.96 1njeA1 PHE 228 H 0.34 0.27 -0.44 -0.55 8.34 7.96 1njeA1 PHE 228 HA 0.02 0.03 0.45 -0.75 4.62 4.37 1njeA1 PHE 228 HB2 0.07 0.16 0.18 -0.04 3.15 3.52 1njeA1 PHE 228 HB3 0.08 -0.07 -0.07 -0.04 3.06 2.96 1njeA1 PHE 228 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1njeA1 PHE 228 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 1njeA1 PHE 228 HZ 0.01 -0.02 0.04 -0.04 7.32 7.31 1njeA1 ASN 229 H 0.31 0.61 0.10 -0.55 8.53 8.99 1njeA1 ASN 229 HA 0.23 -0.06 0.29 -0.75 4.76 4.46 1njeA1 ASN 229 HB2 0.37 0.08 0.08 -0.04 2.88 3.37 1njeA1 ASN 229 HB3 0.41 -0.04 -0.09 -0.04 2.79 3.03 1njeA1 ASN 229 HD21 0.49 -0.04 -0.03 -0.04 7.03 7.40 1njeA1 ASN 229 HD22 0.36 -0.05 0.02 -0.04 7.74 8.03 1njeA1 ILE 230 H 0.12 0.63 -0.51 -0.55 8.25 7.94 1njeA1 ILE 230 HA 0.01 -0.01 0.41 -0.75 4.18 3.84 1njeA1 ILE 230 HB -0.15 0.16 0.11 -0.04 1.89 1.96 1njeA1 ILE 230 HG12 0.29 -0.09 -0.07 -0.04 1.49 1.57 1njeA1 ILE 230 HG13 0.10 0.29 -0.12 -0.04 1.21 1.44 1njeA1 ILE 230 HG23 -0.48 -0.01 -0.12 -0.04 0.93 0.28 1njeA1 ILE 230 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 1njeA1 ALA 231 H -0.12 0.38 0.07 -0.55 8.40 8.18 1njeA1 ALA 231 HA -0.25 -0.02 0.30 -0.75 4.34 3.61 1njeA1 ALA 231 HB3 0.16 0.02 0.04 -0.04 1.41 1.59 1njeA1 SER 232 H 0.02 0.49 -0.54 -0.55 8.46 7.88 1njeA1 SER 232 HA -0.01 0.06 0.51 -0.75 4.49 4.30 1njeA1 SER 232 HB2 0.09 0.10 -0.01 -0.04 3.95 4.10 1njeA1 SER 232 HB3 -0.14 -0.03 -0.08 -0.04 3.93 3.65 1njeA1 TYR 233 H -0.08 0.52 -0.00 -0.55 8.29 8.17 1njeA1 TYR 233 HA -0.21 0.06 0.65 -0.75 4.56 4.31 1njeA1 TYR 233 HB2 -0.74 0.14 0.12 -0.04 3.06 2.54 1njeA1 TYR 233 HB3 -0.31 -0.02 0.02 -0.04 2.98 2.64 1njeA1 TYR 233 HD2 -0.33 0.17 0.01 -0.04 7.15 6.97 1njeA1 TYR 233 HE2 -0.76 -0.02 -0.06 -0.04 6.85 5.97 1njeA1 ALA 234 H -0.42 0.55 -0.11 -0.55 8.40 7.87 1njeA1 ALA 234 HA -0.17 0.08 0.49 -0.75 4.34 3.99 1njeA1 ALA 234 HB3 -0.45 0.01 -0.01 -0.04 1.41 0.92 1njeA1 LEU 235 H 0.06 0.35 -0.38 -0.55 8.37 7.85 1njeA1 LEU 235 HA 0.12 0.06 0.47 -0.75 4.35 4.25 1njeA1 LEU 235 HB2 0.20 0.14 0.10 -0.04 1.64 2.04 1njeA1 LEU 235 HB3 0.02 0.11 0.08 -0.04 1.64 1.81 1njeA1 LEU 235 HG -0.03 -0.03 -0.20 -0.04 1.64 1.35 1njeA1 LEU 235 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1njeA1 LEU 235 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.56 1njeA1 LEU 236 H -0.07 0.41 -0.18 -0.55 8.37 7.99 1njeA1 LEU 236 HA 0.01 0.02 0.32 -0.75 4.35 3.94 1njeA1 LEU 236 HB2 -0.17 0.05 0.10 -0.04 1.64 1.59 1njeA1 LEU 236 HB3 -0.17 0.09 0.10 -0.04 1.64 1.62 1njeA1 LEU 236 HG 0.06 0.02 -0.26 -0.04 1.64 1.42 1njeA1 LEU 236 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1njeA1 LEU 236 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.20 1njeA1 THR 237 H 0.07 0.34 -0.57 -0.55 8.28 7.57 1njeA1 THR 237 HA 0.22 0.00 0.25 -0.75 4.39 4.11 1njeA1 THR 237 HB 0.20 0.12 0.10 -0.04 4.32 4.70 1njeA1 THR 237 HG23 0.19 -0.01 -0.15 -0.04 1.22 1.21 1njeA1 HIS 238 H 0.31 0.33 -0.26 -0.55 8.41 8.25 1njeA1 HIS 238 HA 0.07 0.08 0.33 -0.75 4.63 4.36 1njeA1 HIS 238 HB2 0.06 0.05 0.14 -0.04 3.26 3.46 1njeA1 HIS 238 HB3 0.03 -0.02 -0.06 -0.04 3.20 3.11 1njeA1 HIS 238 HD2 0.15 0.10 0.04 -0.04 6.97 7.22 1njeA1 HIS 238 HE1 0.11 0.03 0.01 -0.04 7.75 7.85 1njeA1 LEU 239 H 0.09 0.60 -0.12 -0.55 8.37 8.39 1njeA1 LEU 239 HA -0.09 0.00 0.29 -0.75 4.35 3.81 1njeA1 LEU 239 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 1njeA1 LEU 239 HB3 -0.16 -0.06 -0.06 -0.04 1.64 1.32 1njeA1 LEU 239 HG -0.04 0.06 -0.05 -0.04 1.64 1.57 1njeA1 LEU 239 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1njeA1 LEU 239 HD23 -0.31 -0.02 -0.05 -0.04 0.89 0.47 1njeA1 VAL 240 H 0.01 0.67 -0.18 -0.55 8.24 8.19 1njeA1 VAL 240 HA -0.16 -0.02 0.47 -0.75 4.13 3.66 1njeA1 VAL 240 HB -0.04 0.10 0.03 -0.04 2.12 2.17 1njeA1 VAL 240 HG13 -0.46 -0.02 -0.11 -0.04 0.97 0.34 1njeA1 VAL 240 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1njeA1 ALA 241 H 0.01 0.48 -0.19 -0.55 8.40 8.15 1njeA1 ALA 241 HA -0.05 -0.07 0.29 -0.75 4.34 3.75 1njeA1 ALA 241 HB3 -0.01 0.06 0.02 -0.04 1.41 1.43 1njeA1 HIS 242 H 0.10 0.67 -0.17 -0.55 8.41 8.46 1njeA1 HIS 242 HA 0.04 0.03 0.36 -0.75 4.63 4.32 1njeA1 HIS 242 HB2 0.03 -0.05 0.01 -0.04 3.26 3.21 1njeA1 HIS 242 HB3 -0.07 0.04 0.12 -0.04 3.20 3.25 1njeA1 HIS 242 HD2 -0.01 -0.09 -0.07 -0.04 6.97 6.76 1njeA1 HIS 242 HE1 -0.08 -0.08 -0.14 -0.04 7.75 7.41 1njeA1 GLU 243 H -0.02 0.44 -0.05 -0.55 8.60 8.42 1njeA1 GLU 243 HA -0.05 0.08 0.47 -0.75 4.29 4.03 1njeA1 GLU 243 HB2 -0.20 -0.15 0.27 -0.04 2.09 1.97 1njeA1 GLU 243 HB3 -0.16 0.13 0.31 -0.04 1.99 2.23 1njeA1 GLU 243 HG2 -0.19 -0.04 0.02 -0.04 2.34 2.09 1njeA1 GLU 243 HG3 -0.13 0.07 -0.23 -0.04 2.34 2.01 1njeA1 CYS 244 H -0.10 0.63 -0.14 -0.55 8.50 8.34 1njeA1 CYS 244 HA -0.11 0.05 0.42 -0.75 4.58 4.18 1njeA1 CYS 244 HB2 -0.12 0.02 0.00 -0.04 2.97 2.83 1njeA1 CYS 244 HB3 -0.12 -0.02 0.08 -0.04 2.97 2.86 1njeA1 GLY 245 H -0.10 0.50 -0.46 -0.55 8.43 7.82 1njeA1 GLY 245 HA2 -0.08 0.02 0.35 -0.51 4.01 3.79 1njeA1 GLY 245 HA3 -0.10 -0.08 0.38 -0.51 4.01 3.70 1njeA1 LEU 246 H -0.05 0.66 -0.12 -0.55 8.37 8.31 1njeA1 LEU 246 HA -0.04 0.17 0.90 -0.75 4.35 4.63 1njeA1 LEU 246 HB2 -0.06 -0.01 0.02 -0.04 1.64 1.54 1njeA1 LEU 246 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.51 1njeA1 LEU 246 HG -0.09 0.28 -0.20 -0.04 1.64 1.59 1njeA1 LEU 246 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1njeA1 LEU 246 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1njeA1 GLU 247 H -0.02 0.35 0.25 -0.55 8.60 8.63 1njeA1 GLU 247 HA -0.01 0.16 0.69 -0.75 4.29 4.37 1njeA1 GLU 247 HB2 -0.00 0.25 0.20 -0.04 2.09 2.50 1njeA1 GLU 247 HB3 0.00 -0.15 0.07 -0.04 1.99 1.87 1njeA1 GLU 247 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1njeA1 GLU 247 HG3 -0.00 -0.13 0.19 -0.04 2.34 2.36 1njeA1 VAL 248 H -0.02 0.24 0.16 -0.55 8.24 8.07 1njeA1 VAL 248 HA -0.01 0.25 1.06 -0.75 4.13 4.67 1njeA1 VAL 248 HB -0.19 -0.01 -0.05 -0.04 2.12 1.83 1njeA1 VAL 248 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.71 1njeA1 VAL 248 HG23 -0.31 0.02 -0.11 -0.04 0.95 0.50 1njeA1 GLY 249 H 0.07 0.84 0.15 -0.55 8.43 8.94 1njeA1 GLY 249 HA2 0.07 0.14 0.76 -0.51 4.01 4.47 1njeA1 GLY 249 HA3 0.09 -0.03 0.20 -0.51 4.01 3.76 1njeA1 GLU 250 H 0.10 0.13 0.18 -0.55 8.60 8.47 1njeA1 GLU 250 HA 0.15 0.18 1.28 -0.75 4.29 5.14 1njeA1 GLU 250 HB2 0.05 -0.04 -0.02 -0.04 2.09 2.04 1njeA1 GLU 250 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 1njeA1 GLU 250 HG2 0.06 -0.01 -0.17 -0.04 2.34 2.18 1njeA1 GLU 250 HG3 0.06 -0.08 -0.17 -0.04 2.34 2.11 1njeA1 PHE 251 H 0.28 0.53 0.36 -0.55 8.34 8.96 1njeA1 PHE 251 HA 0.07 0.22 0.94 -0.75 4.62 5.10 1njeA1 PHE 251 HB2 0.06 0.03 0.07 -0.04 3.15 3.27 1njeA1 PHE 251 HB3 0.10 -0.04 0.19 -0.04 3.06 3.27 1njeA1 PHE 251 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.15 1njeA1 PHE 251 HE2 0.00 -0.04 -0.12 -0.04 7.38 7.18 1njeA1 PHE 251 HZ -0.70 -0.03 -0.10 -0.04 7.32 6.45 1njeA1 ILE 252 H -0.27 0.69 0.31 -0.55 8.25 8.42 1njeA1 ILE 252 HA -0.21 0.29 1.09 -0.75 4.18 4.60 1njeA1 ILE 252 HB -0.17 -0.03 0.20 -0.04 1.89 1.85 1njeA1 ILE 252 HG12 -0.09 0.01 -0.04 -0.04 1.49 1.33 1njeA1 ILE 252 HG13 -0.07 -0.12 -0.32 -0.04 1.21 0.66 1njeA1 ILE 252 HG23 -0.13 -0.00 -0.09 -0.04 0.93 0.67 1njeA1 ILE 252 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1njeA1 HIS 253 H -0.18 0.66 0.25 -0.55 8.41 8.60 1njeA1 HIS 253 HA -0.49 0.12 0.94 -0.75 4.63 4.45 1njeA1 HIS 253 HB2 -0.30 0.01 -0.08 -0.04 3.26 2.85 1njeA1 HIS 253 HB3 -0.05 -0.05 0.10 -0.04 3.20 3.15 1njeA1 HIS 253 HD2 -0.97 0.15 -0.38 -0.04 6.97 5.72 1njeA1 HIS 253 HE1 0.18 -0.07 -0.26 -0.04 7.75 7.56 1njeA1 THR 254 H -0.21 0.63 0.34 -0.55 8.28 8.49 1njeA1 THR 254 HA -0.09 0.29 1.09 -0.75 4.39 4.93 1njeA1 THR 254 HB -0.04 0.06 0.22 -0.04 4.32 4.53 1njeA1 THR 254 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1njeA1 PHE 255 H 0.09 0.65 0.32 -0.55 8.34 8.85 1njeA1 PHE 255 HA -0.18 0.23 1.01 -0.75 4.62 4.92 1njeA1 PHE 255 HB2 -0.01 -0.02 -0.13 -0.04 3.15 2.95 1njeA1 PHE 255 HB3 -0.05 -0.00 -0.41 -0.04 3.06 2.55 1njeA1 PHE 255 HD2 0.05 0.04 -0.29 -0.04 7.28 7.04 1njeA1 PHE 255 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.07 1njeA1 PHE 255 HZ -0.44 -0.03 -0.17 -0.04 7.32 6.64 1njeA1 GLY 256 H -0.06 0.59 0.06 -0.55 8.43 8.47 1njeA1 GLY 256 HA2 -0.33 0.08 0.73 -0.51 4.01 3.98 1njeA1 GLY 256 HA3 -0.02 0.06 0.43 -0.51 4.01 3.98 1njeA1 ASP 257 H 0.16 0.79 0.29 -0.55 8.40 9.10 1njeA1 ASP 257 HA 0.23 0.33 0.85 -0.75 4.63 5.28 1njeA1 ASP 257 HB2 0.18 -0.01 0.14 -0.04 2.71 2.98 1njeA1 ASP 257 HB3 0.14 -0.04 0.38 -0.04 2.70 3.13 1njeA1 ALA 258 H 0.02 0.47 0.17 -0.55 8.40 8.52 1njeA1 ALA 258 HA -0.10 -0.00 0.66 -0.75 4.34 4.14 1njeA1 ALA 258 HB3 -0.43 -0.01 -0.05 -0.04 1.41 0.88 1njeA1 HIS 259 H -0.23 0.52 0.38 -0.55 8.41 8.53 1njeA1 HIS 259 HA -0.14 0.37 1.01 -0.75 4.63 5.11 1njeA1 HIS 259 HB2 -0.28 -0.05 -0.04 -0.04 3.26 2.85 1njeA1 HIS 259 HB3 -0.15 0.05 -0.22 -0.04 3.20 2.84 1njeA1 HIS 259 HD2 -1.18 -0.05 -0.23 -0.04 6.97 5.47 1njeA1 HIS 259 HE1 0.02 -0.11 -0.12 -0.04 7.75 7.50 1njeA1 LEU 260 H -0.02 0.66 0.32 -0.55 8.37 8.79 1njeA1 LEU 260 HA -0.04 -0.07 0.90 -0.75 4.35 4.38 1njeA1 LEU 260 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.52 1njeA1 LEU 260 HB3 0.03 0.06 0.16 -0.04 1.64 1.85 1njeA1 LEU 260 HG -0.04 0.05 -0.13 -0.04 1.64 1.47 1njeA1 LEU 260 HD13 0.08 0.02 -0.16 -0.04 0.93 0.83 1njeA1 LEU 260 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1njeA1 TYR 261 H -0.08 0.04 0.11 -0.55 8.29 7.81 1njeA1 TYR 261 HA -0.06 0.30 0.71 -0.75 4.56 4.76 1njeA1 TYR 261 HB2 -0.72 -0.04 0.07 -0.04 3.06 2.33 1njeA1 TYR 261 HB3 -0.32 -0.05 -0.04 -0.04 2.98 2.53 1njeA1 TYR 261 HD2 -0.07 0.10 -0.05 -0.04 7.15 7.09 1njeA1 TYR 261 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 1njeA1 VAL 262 H 0.12 0.74 0.18 -0.55 8.24 8.73 1njeA1 VAL 262 HA 0.22 0.09 0.33 -0.75 4.13 4.02 1njeA1 VAL 262 HB 0.16 -0.04 0.07 -0.04 2.12 2.27 1njeA1 VAL 262 HG13 0.21 0.01 -0.03 -0.04 0.97 1.12 1njeA1 VAL 262 HG23 0.26 0.06 -0.19 -0.04 0.95 1.04 1njeA1 ASN 263 H 0.04 0.10 -0.38 -0.55 8.53 7.75 1njeA1 ASN 263 HA 0.09 0.12 0.45 -0.75 4.76 4.67 1njeA1 ASN 263 HB2 0.10 0.04 0.18 -0.04 2.88 3.15 1njeA1 ASN 263 HB3 0.05 -0.01 0.06 -0.04 2.79 2.85 1njeA1 ASN 263 HD21 -0.04 0.16 -0.26 -0.04 7.03 6.85 1njeA1 ASN 263 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1njeA1 HIS 264 H 0.09 0.42 -0.69 -0.55 8.41 7.68 1njeA1 HIS 264 HA -0.10 0.20 0.87 -0.75 4.63 4.85 1njeA1 HIS 264 HB2 0.03 0.11 -0.01 -0.04 3.26 3.35 1njeA1 HIS 264 HB3 -0.27 -0.08 0.14 -0.04 3.20 2.95 1njeA1 HIS 264 HD2 0.07 0.40 -0.57 -0.04 6.97 6.82 1njeA1 HIS 264 HE1 0.24 -0.13 -0.00 -0.04 7.75 7.82 1njeA1 LEU 265 H 0.04 0.41 0.07 -0.55 8.37 8.34 1njeA1 LEU 265 HA -0.07 0.08 0.45 -0.75 4.35 4.06 1njeA1 LEU 265 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 1njeA1 LEU 265 HB3 -0.08 0.04 0.06 -0.04 1.64 1.62 1njeA1 LEU 265 HG 0.06 0.18 0.19 -0.04 1.64 2.03 1njeA1 LEU 265 HD13 -0.20 0.01 0.02 -0.04 0.93 0.73 1njeA1 LEU 265 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.64 1njeA1 ASP 266 H -0.03 0.14 -0.11 -0.55 8.40 7.85 1njeA1 ASP 266 HA -0.05 0.11 0.35 -0.75 4.63 4.29 1njeA1 ASP 266 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 1njeA1 ASP 266 HB3 -0.03 0.05 -0.03 -0.04 2.70 2.65 1njeA1 GLN 267 H -0.15 0.06 -0.37 -0.55 8.47 7.46 1njeA1 GLN 267 HA -0.14 0.09 0.41 -0.75 4.36 3.97 1njeA1 GLN 267 HB2 -0.74 0.04 0.11 -0.04 2.15 1.51 1njeA1 GLN 267 HB3 -0.73 0.03 -0.06 -0.04 2.02 1.22 1njeA1 GLN 267 HG2 -0.13 0.16 -0.03 -0.04 2.40 2.36 1njeA1 GLN 267 HG3 -0.09 -0.00 0.02 -0.04 2.39 2.28 1njeA1 GLN 267 HE21 0.02 0.05 0.12 -0.04 6.97 7.12 1njeA1 GLN 267 HE22 -0.01 0.12 0.19 -0.04 7.69 7.95 1njeA1 ILE 268 H -0.31 0.55 -0.07 -0.55 8.25 7.87 1njeA1 ILE 268 HA -0.07 0.02 0.33 -0.75 4.18 3.71 1njeA1 ILE 268 HB -0.11 -0.06 0.07 -0.04 1.89 1.75 1njeA1 ILE 268 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 1njeA1 ILE 268 HG13 -0.05 0.06 -0.21 -0.04 1.21 0.97 1njeA1 ILE 268 HG23 -0.09 0.04 0.03 -0.04 0.93 0.87 1njeA1 ILE 268 HD13 0.10 -0.02 0.00 -0.04 0.88 0.91 1njeA1 LYS 269 H -0.09 0.44 -0.29 -0.55 8.42 7.92 1njeA1 LYS 269 HA -0.05 0.03 0.31 -0.75 4.32 3.86 1njeA1 LYS 269 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 1njeA1 LYS 269 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 1njeA1 LYS 269 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 1njeA1 LYS 269 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 1njeA1 LYS 269 HD2 -0.08 -0.05 -0.05 -0.04 1.69 1.46 1njeA1 LYS 269 HD3 -0.06 0.02 -0.31 -0.04 1.68 1.30 1njeA1 LYS 269 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1njeA1 LYS 269 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1njeA1 GLU 270 H -0.05 0.42 -0.21 -0.55 8.60 8.21 1njeA1 GLU 270 HA -0.01 0.03 0.37 -0.75 4.29 3.93 1njeA1 GLU 270 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1njeA1 GLU 270 HB3 -0.00 0.08 0.14 -0.04 1.99 2.17 1njeA1 GLU 270 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 1njeA1 GLU 270 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1njeA1 GLN 271 H 0.01 0.47 -0.06 -0.55 8.47 8.34 1njeA1 GLN 271 HA 0.00 0.07 0.42 -0.75 4.36 4.10 1njeA1 GLN 271 HB2 0.15 -0.01 0.10 -0.04 2.15 2.35 1njeA1 GLN 271 HB3 0.11 0.04 0.14 -0.04 2.02 2.27 1njeA1 GLN 271 HG2 0.09 -0.03 -0.24 -0.04 2.40 2.18 1njeA1 GLN 271 HG3 0.04 0.16 0.03 -0.04 2.39 2.57 1njeA1 GLN 271 HE21 0.17 -0.04 -0.14 -0.04 6.97 6.92 1njeA1 GLN 271 HE22 0.14 -0.10 -0.19 -0.04 7.69 7.49 1njeA1 LEU 272 H -0.01 0.60 -0.23 -0.55 8.37 8.19 1njeA1 LEU 272 HA -0.02 -0.05 0.33 -0.75 4.35 3.86 1njeA1 LEU 272 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 1njeA1 LEU 272 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1njeA1 LEU 272 HG -0.04 0.10 -0.03 -0.04 1.64 1.63 1njeA1 LEU 272 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 1njeA1 LEU 272 HD23 -0.05 -0.02 0.04 -0.04 0.89 0.82 1njeA1 SER 273 H -0.02 0.40 -0.57 -0.55 8.46 7.73 1njeA1 SER 273 HA -0.01 0.06 0.67 -0.75 4.49 4.45 1njeA1 SER 273 HB2 0.00 -0.11 0.18 -0.04 3.95 3.98 1njeA1 SER 273 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 1njeA1 ARG 274 H -0.07 0.60 -0.34 -0.55 8.46 8.11 1njeA1 ARG 274 HA -0.06 0.04 0.75 -0.75 4.34 4.31 1njeA1 ARG 274 HB2 -0.28 0.15 0.17 -0.04 1.90 1.90 1njeA1 ARG 274 HB3 -0.95 -0.12 0.06 -0.04 1.80 0.75 1njeA1 ARG 274 HG2 -0.03 -0.07 -0.01 -0.04 1.67 1.52 1njeA1 ARG 274 HG3 -0.07 0.17 0.05 -0.04 1.67 1.79 1njeA1 ARG 274 HD2 -0.09 -0.00 0.12 -0.04 3.22 3.21 1njeA1 ARG 274 HD3 -0.49 -0.06 0.03 -0.04 3.22 2.65 1njeA1 THR 275 H -0.03 0.15 0.13 -0.55 8.28 7.99 1njeA1 THR 275 HA -0.01 0.22 0.93 -0.75 4.39 4.77 1njeA1 THR 275 HB 0.11 -0.01 0.15 -0.04 4.32 4.52 1njeA1 THR 275 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 1njeA1 PRO 276 HA 0.02 -0.06 0.20 -0.51 4.44 4.10 1njeA1 PRO 276 HB2 0.04 0.05 -0.04 -0.04 2.28 2.30 1njeA1 PRO 276 HB3 0.05 -0.13 0.08 -0.04 2.02 1.99 1njeA1 PRO 276 HG2 0.03 0.02 0.01 -0.04 2.03 2.06 1njeA1 PRO 276 HG3 0.01 -0.01 0.01 -0.04 2.03 2.00 1njeA1 PRO 276 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 1njeA1 PRO 276 HD3 -0.02 0.36 0.23 -0.04 3.65 4.18 1njeA1 ARG 277 H 0.08 0.04 0.15 -0.55 8.46 8.17 1njeA1 ARG 277 HA 0.07 0.21 0.88 -0.75 4.34 4.75 1njeA1 ARG 277 HB2 0.09 -0.05 0.05 -0.04 1.90 1.95 1njeA1 ARG 277 HB3 0.06 0.06 0.18 -0.04 1.80 2.06 1njeA1 ARG 277 HG2 0.11 0.04 -0.01 -0.04 1.67 1.76 1njeA1 ARG 277 HG3 0.23 -0.04 -0.35 -0.04 1.67 1.47 1njeA1 ARG 277 HD2 0.09 0.18 0.04 -0.04 3.22 3.50 1njeA1 ARG 277 HD3 0.02 -0.05 0.05 -0.04 3.22 3.19 1njeA1 PRO 278 HA 0.05 -0.03 0.53 -0.51 4.44 4.49 1njeA1 PRO 278 HB2 0.04 0.08 0.07 -0.04 2.28 2.44 1njeA1 PRO 278 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 1njeA1 PRO 278 HG2 0.03 0.03 0.11 -0.04 2.03 2.15 1njeA1 PRO 278 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 1njeA1 PRO 278 HD2 0.04 0.12 0.22 -0.04 3.68 4.02 1njeA1 PRO 278 HD3 0.04 0.13 0.25 -0.04 3.65 4.03 1njeA1 ALA 279 H 0.07 0.03 0.20 -0.55 8.40 8.15 1njeA1 ALA 279 HA 0.09 0.12 0.57 -0.75 4.34 4.37 1njeA1 ALA 279 HB3 0.08 0.03 0.03 -0.04 1.41 1.50 1njeA1 PRO 280 HA 0.06 0.24 0.48 -0.51 4.44 4.71 1njeA1 PRO 280 HB2 -0.10 -0.11 -0.01 -0.04 2.28 2.02 1njeA1 PRO 280 HB3 0.13 -0.07 -0.04 -0.04 2.02 2.00 1njeA1 PRO 280 HG2 0.05 -0.06 0.13 -0.04 2.03 2.12 1njeA1 PRO 280 HG3 -0.13 -0.03 0.10 -0.04 2.03 1.92 1njeA1 PRO 280 HD2 0.08 0.17 0.36 -0.04 3.68 4.25 1njeA1 PRO 280 HD3 0.20 0.14 0.23 -0.04 3.65 4.18 1njeA1 THR 281 H 0.00 0.38 0.16 -0.55 8.28 8.28 1njeA1 THR 281 HA 0.05 0.07 1.01 -0.75 4.39 4.77 1njeA1 THR 281 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 1njeA1 THR 281 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 1njeA1 LEU 282 H 0.01 0.14 0.14 -0.55 8.37 8.11 1njeA1 LEU 282 HA -0.21 0.11 0.64 -0.75 4.35 4.14 1njeA1 LEU 282 HB2 -0.45 -0.05 0.05 -0.04 1.64 1.15 1njeA1 LEU 282 HB3 -0.17 0.04 0.05 -0.04 1.64 1.51 1njeA1 LEU 282 HG -0.19 0.03 -0.28 -0.04 1.64 1.16 1njeA1 LEU 282 HD13 -0.52 0.00 -0.16 -0.04 0.93 0.21 1njeA1 LEU 282 HD23 -0.61 -0.00 -0.08 -0.04 0.89 0.16 1njeA1 GLN 283 H -0.08 0.76 0.32 -0.55 8.47 8.92 1njeA1 GLN 283 HA 0.00 0.15 0.91 -0.75 4.36 4.67 1njeA1 GLN 283 HB2 -0.01 0.00 -0.14 -0.04 2.15 1.96 1njeA1 GLN 283 HB3 -0.03 -0.02 0.17 -0.04 2.02 2.09 1njeA1 GLN 283 HG2 -0.02 0.07 -0.27 -0.04 2.40 2.14 1njeA1 GLN 283 HG3 0.00 0.02 -0.03 -0.04 2.39 2.34 1njeA1 GLN 283 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.83 1njeA1 GLN 283 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 1njeA1 LEU 284 H -0.01 0.19 0.11 -0.55 8.37 8.11 1njeA1 LEU 284 HA -0.06 0.20 0.96 -0.75 4.35 4.69 1njeA1 LEU 284 HB2 -0.16 0.00 0.05 -0.04 1.64 1.49 1njeA1 LEU 284 HB3 -0.39 0.14 -0.05 -0.04 1.64 1.29 1njeA1 LEU 284 HG 0.03 -0.00 -0.07 -0.04 1.64 1.56 1njeA1 LEU 284 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1njeA1 LEU 284 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 1njeA1 ASN 285 H -0.15 0.52 0.31 -0.55 8.53 8.67 1njeA1 ASN 285 HA -0.08 0.03 0.45 -0.75 4.76 4.42 1njeA1 ASN 285 HB2 -0.21 0.06 0.24 -0.04 2.88 2.93 1njeA1 ASN 285 HB3 -0.33 -0.01 0.20 -0.04 2.79 2.61 1njeA1 ASN 285 HD21 -0.12 -0.04 -0.00 -0.04 7.03 6.83 1njeA1 ASN 285 HD22 -0.24 0.02 0.01 -0.04 7.74 7.49 1njeA1 PRO 286 HA 0.16 0.15 0.34 -0.51 4.44 4.58 1njeA1 PRO 286 HB2 0.06 0.01 -0.01 -0.04 2.28 2.30 1njeA1 PRO 286 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 1njeA1 PRO 286 HG2 0.01 -0.14 0.13 -0.04 2.03 1.99 1njeA1 PRO 286 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 1njeA1 PRO 286 HD2 -0.03 -0.00 0.23 -0.04 3.68 3.84 1njeA1 PRO 286 HD3 -0.00 0.24 0.25 -0.04 3.65 4.10 1njeA1 ASP 287 H -0.00 0.00 -0.08 -0.55 8.40 7.77 1njeA1 ASP 287 HA 0.08 0.08 0.40 -0.75 4.63 4.43 1njeA1 ASP 287 HB2 -0.01 -0.10 0.09 -0.04 2.71 2.65 1njeA1 ASP 287 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.67 1njeA1 LYS 288 H -0.05 -0.03 -0.13 -0.55 8.42 7.65 1njeA1 LYS 288 HA 0.07 -0.05 0.35 -0.75 4.32 3.93 1njeA1 LYS 288 HB2 -0.14 -0.07 0.05 -0.04 1.87 1.67 1njeA1 LYS 288 HB3 -0.22 0.08 -0.05 -0.04 1.79 1.55 1njeA1 LYS 288 HG2 0.25 0.01 -0.24 -0.04 1.46 1.43 1njeA1 LYS 288 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.41 1njeA1 LYS 288 HD2 -0.22 -0.04 -0.04 -0.04 1.69 1.36 1njeA1 LYS 288 HD3 -0.78 -0.05 -0.09 -0.04 1.68 0.72 1njeA1 LYS 288 HE2 0.14 0.00 -0.46 -0.04 2.99 2.63 1njeA1 LYS 288 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.85 1njeA1 HIS 289 H 0.22 -0.09 0.15 -0.55 8.41 8.15 1njeA1 HIS 289 HA 0.26 0.30 0.88 -0.75 4.63 5.31 1njeA1 HIS 289 HB2 0.01 -0.09 0.07 -0.04 3.26 3.21 1njeA1 HIS 289 HB3 -0.07 0.03 0.01 -0.04 3.20 3.13 1njeA1 HIS 289 HD2 0.01 0.10 -0.01 -0.04 6.97 7.02 1njeA1 HIS 289 HE1 -0.38 -0.09 0.04 -0.04 7.75 7.27 1njeA1 ASP 290 H 0.17 0.04 0.09 -0.55 8.40 8.15 1njeA1 ASP 290 HA -0.05 0.17 0.68 -0.75 4.63 4.68 1njeA1 ASP 290 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 1njeA1 ASP 290 HB3 0.05 0.06 0.13 -0.04 2.70 2.91 1njeA1 ILE 291 H -0.28 0.42 0.24 -0.55 8.25 8.07 1njeA1 ILE 291 HA -0.92 0.04 0.20 -0.75 4.18 2.75 1njeA1 ILE 291 HB -0.53 -0.05 -0.02 -0.04 1.89 1.24 1njeA1 ILE 291 HG12 -0.60 0.00 0.07 -0.04 1.49 0.92 1njeA1 ILE 291 HG13 -0.95 -0.01 -0.22 -0.04 1.21 -0.01 1njeA1 ILE 291 HG23 -0.57 0.11 0.09 -0.04 0.93 0.52 1njeA1 ILE 291 HD13 -0.35 0.02 -0.22 -0.04 0.88 0.30 1njeA1 PHE 292 H -0.24 0.07 -0.43 -0.55 8.34 7.19 1njeA1 PHE 292 HA 0.12 0.10 0.36 -0.75 4.62 4.44 1njeA1 PHE 292 HB2 0.03 -0.04 0.03 -0.04 3.15 3.13 1njeA1 PHE 292 HB3 0.04 0.10 0.03 -0.04 3.06 3.19 1njeA1 PHE 292 HD2 0.06 -0.00 -0.05 -0.04 7.28 7.25 1njeA1 PHE 292 HE2 0.06 -0.03 -0.04 -0.04 7.38 7.33 1njeA1 PHE 292 HZ 0.03 -0.01 -0.24 -0.04 7.32 7.06 1njeA1 ASP 293 H 0.21 0.43 -0.22 -0.55 8.40 8.26 1njeA1 ASP 293 HA 0.09 0.18 0.58 -0.75 4.63 4.73 1njeA1 ASP 293 HB2 0.16 0.05 0.07 -0.04 2.71 2.94 1njeA1 ASP 293 HB3 0.10 -0.04 0.15 -0.04 2.70 2.86 1njeA1 PHE 294 H 0.41 0.36 -0.63 -0.55 8.34 7.93 1njeA1 PHE 294 HA 0.06 0.00 0.39 -0.75 4.62 4.32 1njeA1 PHE 294 HB2 0.08 0.39 0.06 -0.04 3.15 3.64 1njeA1 PHE 294 HB3 0.04 -0.07 -0.15 -0.04 3.06 2.83 1njeA1 PHE 294 HD2 -0.00 -0.03 -0.26 -0.04 7.28 6.94 1njeA1 PHE 294 HE2 -0.06 -0.06 -0.40 -0.04 7.38 6.81 1njeA1 PHE 294 HZ -0.13 0.26 -0.16 -0.04 7.32 7.25 1njeA1 ASP 295 H -0.05 0.18 0.17 -0.55 8.40 8.15 1njeA1 ASP 295 HA 0.16 0.22 0.73 -0.75 4.63 4.98 1njeA1 ASP 295 HB2 0.13 0.17 -0.09 -0.04 2.71 2.87 1njeA1 ASP 295 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 1njeA1 MET 296 H 0.01 0.21 0.09 -0.55 8.47 8.23 1njeA1 MET 296 HA -0.06 0.05 0.28 -0.75 4.52 4.04 1njeA1 MET 296 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1njeA1 MET 296 HB3 -0.05 0.04 0.05 -0.04 2.03 2.02 1njeA1 MET 296 HG2 -0.05 -0.01 0.12 -0.04 2.63 2.64 1njeA1 MET 296 HG3 -0.03 0.06 0.06 -0.04 2.56 2.61 1njeA1 MET 296 HE3 -0.15 -0.01 0.03 -0.04 2.10 1.93 1njeA1 LYS 297 H -0.03 0.04 -0.26 -0.55 8.42 7.61 1njeA1 LYS 297 HA -0.04 0.09 0.32 -0.75 4.32 3.93 1njeA1 LYS 297 HB2 -0.05 0.03 0.07 -0.04 1.87 1.88 1njeA1 LYS 297 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.77 1njeA1 LYS 297 HG2 -0.03 -0.09 -0.06 -0.04 1.46 1.24 1njeA1 LYS 297 HG3 -0.09 0.06 -0.15 -0.04 1.46 1.24 1njeA1 LYS 297 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 1njeA1 LYS 297 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 1njeA1 LYS 297 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1njeA1 LYS 297 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1njeA1 ASP 298 H -0.14 0.72 -0.16 -0.55 8.40 8.28 1njeA1 ASP 298 HA -0.21 0.10 0.62 -0.75 4.63 4.38 1njeA1 ASP 298 HB2 -0.72 0.02 0.03 -0.04 2.71 2.00 1njeA1 ASP 298 HB3 -0.88 -0.03 0.14 -0.04 2.70 1.89 1njeA1 ILE 299 H -0.06 0.43 -0.13 -0.55 8.25 7.94 1njeA1 ILE 299 HA -0.02 0.17 0.90 -0.75 4.18 4.47 1njeA1 ILE 299 HB -0.04 -0.01 0.07 -0.04 1.89 1.86 1njeA1 ILE 299 HG12 0.16 0.06 -0.18 -0.04 1.49 1.49 1njeA1 ILE 299 HG13 0.12 -0.09 -0.25 -0.04 1.21 0.95 1njeA1 ILE 299 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1njeA1 ILE 299 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1njeA1 LYS 300 H -0.04 0.83 0.25 -0.55 8.42 8.91 1njeA1 LYS 300 HA 0.00 0.09 0.94 -0.75 4.32 4.60 1njeA1 LYS 300 HB2 -0.03 0.03 -0.07 -0.04 1.87 1.76 1njeA1 LYS 300 HB3 -0.03 0.11 0.18 -0.04 1.79 2.00 1njeA1 LYS 300 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.28 1njeA1 LYS 300 HG3 -0.02 0.13 -0.20 -0.04 1.46 1.33 1njeA1 LYS 300 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1njeA1 LYS 300 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1njeA1 LYS 300 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1njeA1 LYS 300 HE3 -0.03 0.07 -0.05 -0.04 2.99 2.95 1njeA1 LEU 301 H -0.00 0.14 0.17 -0.55 8.37 8.13 1njeA1 LEU 301 HA -0.22 0.14 0.77 -0.75 4.35 4.29 1njeA1 LEU 301 HB2 -0.46 -0.04 0.01 -0.04 1.64 1.11 1njeA1 LEU 301 HB3 -0.16 -0.03 0.08 -0.04 1.64 1.49 1njeA1 LEU 301 HG -0.24 0.07 -0.13 -0.04 1.64 1.30 1njeA1 LEU 301 HD13 -0.68 0.01 -0.13 -0.04 0.93 0.09 1njeA1 LEU 301 HD23 -0.79 -0.01 -0.02 -0.04 0.89 0.02 1njeA1 LEU 302 H -0.10 0.31 0.18 -0.55 8.37 8.21 1njeA1 LEU 302 HA -0.01 0.16 0.93 -0.75 4.35 4.67 1njeA1 LEU 302 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 1njeA1 LEU 302 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.65 1njeA1 LEU 302 HG -0.04 -0.05 -0.67 -0.04 1.64 0.85 1njeA1 LEU 302 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1njeA1 LEU 302 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 1njeA1 ASN 303 H 0.02 0.16 0.14 -0.55 8.53 8.30 1njeA1 ASN 303 HA 0.03 0.05 0.29 -0.75 4.76 4.37 1njeA1 ASN 303 HB2 0.03 0.10 0.00 -0.04 2.88 2.98 1njeA1 ASN 303 HB3 0.03 0.05 0.13 -0.04 2.79 2.97 1njeA1 ASN 303 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1njeA1 ASN 303 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 1njeA1 TYR 304 H 0.11 0.05 -0.28 -0.55 8.29 7.62 1njeA1 TYR 304 HA -0.03 0.19 0.68 -0.75 4.56 4.64 1njeA1 TYR 304 HB2 -0.10 -0.03 -0.02 -0.04 3.06 2.87 1njeA1 TYR 304 HB3 -0.06 -0.05 0.12 -0.04 2.98 2.95 1njeA1 TYR 304 HD2 -0.04 0.01 0.02 -0.04 7.15 7.10 1njeA1 TYR 304 HE2 -0.03 0.14 -0.08 -0.04 6.85 6.84 1njeA1 ASP 305 H -0.06 0.31 -0.01 -0.55 8.40 8.09 1njeA1 ASP 305 HA -0.17 0.15 0.81 -0.75 4.63 4.66 1njeA1 ASP 305 HB2 -0.04 -0.04 -0.10 -0.04 2.71 2.49 1njeA1 ASP 305 HB3 -0.05 0.02 0.20 -0.04 2.70 2.83 1njeA1 PRO 306 HA -0.12 0.18 0.60 -0.51 4.44 4.60 1njeA1 PRO 306 HB2 -0.14 0.09 -0.13 -0.04 2.28 2.06 1njeA1 PRO 306 HB3 -0.72 0.03 0.00 -0.04 2.02 1.30 1njeA1 PRO 306 HG2 -0.24 0.05 -0.07 -0.04 2.03 1.73 1njeA1 PRO 306 HG3 -0.48 -0.07 -0.00 -0.04 2.03 1.43 1njeA1 PRO 306 HD2 -0.37 0.13 0.06 -0.04 3.68 3.46 1njeA1 PRO 306 HD3 -1.39 0.02 -0.39 -0.04 3.65 1.85 1njeA1 TYR 307 H 0.19 0.31 0.09 -0.55 8.29 8.33 1njeA1 TYR 307 HA -0.04 0.09 0.45 -0.75 4.56 4.31 1njeA1 TYR 307 HB2 -0.00 -0.10 -0.16 -0.04 3.06 2.76 1njeA1 TYR 307 HB3 0.01 0.13 -0.09 -0.04 2.98 2.99 1njeA1 TYR 307 HD2 -0.00 0.08 -0.01 -0.04 7.15 7.18 1njeA1 TYR 307 HE2 0.01 0.08 -0.01 -0.04 6.85 6.88 1njeA1 PRO 308 HA 0.02 0.01 0.49 -0.51 4.44 4.45 1njeA1 PRO 308 HB2 0.06 0.09 0.02 -0.04 2.28 2.41 1njeA1 PRO 308 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1njeA1 PRO 308 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 1njeA1 PRO 308 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1njeA1 PRO 308 HD2 0.16 0.12 0.16 -0.04 3.68 4.08 1njeA1 PRO 308 HD3 -0.09 0.13 0.18 -0.04 3.65 3.83 1njeA1 ALA 309 H 0.04 0.05 0.15 -0.55 8.40 8.10 1njeA1 ALA 309 HA 0.07 0.03 0.44 -0.75 4.34 4.13 1njeA1 ALA 309 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 1njeA1 ILE 310 H 0.09 0.21 0.09 -0.55 8.25 8.10 1njeA1 ILE 310 HA 0.11 0.15 0.86 -0.75 4.18 4.54 1njeA1 ILE 310 HB 0.34 -0.04 0.12 -0.04 1.89 2.27 1njeA1 ILE 310 HG12 0.11 0.08 -0.16 -0.04 1.49 1.48 1njeA1 ILE 310 HG13 0.14 0.02 -0.12 -0.04 1.21 1.20 1njeA1 ILE 310 HG23 0.17 0.01 -0.10 -0.04 0.93 0.98 1njeA1 ILE 310 HD13 0.14 0.01 -0.01 -0.04 0.88 0.98 1njeA1 LYS 311 H 0.08 0.15 0.08 -0.55 8.42 8.17 1njeA1 LYS 311 HA 0.08 0.09 0.61 -0.75 4.32 4.35 1njeA1 LYS 311 HB2 0.05 0.00 0.02 -0.04 1.87 1.90 1njeA1 LYS 311 HB3 0.05 -0.00 0.03 -0.04 1.79 1.83 1njeA1 LYS 311 HG2 0.05 -0.01 0.07 -0.04 1.46 1.53 1njeA1 LYS 311 HG3 0.05 0.02 -0.22 -0.04 1.46 1.26 1njeA1 LYS 311 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 1njeA1 LYS 311 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1njeA1 LYS 311 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1njeA1 LYS 311 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1njeA1 ALA 312 H 0.07 0.25 0.19 -0.55 8.40 8.37 1njeA1 ALA 312 HA 0.03 0.11 0.62 -0.75 4.34 4.36 1njeA1 ALA 312 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.31 1njeA1 PRO 313 HA 0.06 0.02 0.52 -0.51 4.44 4.53 1njeA1 PRO 313 HB2 0.07 0.13 0.10 -0.04 2.28 2.54 1njeA1 PRO 313 HB3 0.06 0.01 0.15 -0.04 2.02 2.20 1njeA1 PRO 313 HG2 0.27 -0.02 0.06 -0.04 2.03 2.30 1njeA1 PRO 313 HG3 0.12 0.03 0.16 -0.04 2.03 2.29 1njeA1 PRO 313 HD2 0.09 0.13 0.31 -0.04 3.68 4.16 1njeA1 PRO 313 HD3 0.07 0.10 0.22 -0.04 3.65 3.99 1njeA1 VAL 314 H 0.04 0.08 0.16 -0.55 8.24 7.97 1njeA1 VAL 314 HA 0.13 0.13 0.71 -0.75 4.13 4.34 1njeA1 VAL 314 HB -0.02 -0.05 0.11 -0.04 2.12 2.12 1njeA1 VAL 314 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 1njeA1 VAL 314 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.70 1njeA1 ALA 315 H -0.16 0.16 0.11 -0.55 8.40 7.96 1njeA1 ALA 315 HA -0.36 0.22 0.92 -0.75 4.34 4.36 1njeA1 ALA 315 HB3 -1.11 -0.00 0.05 -0.04 1.41 0.31 1njeA1 VAL 316 H -0.37 0.34 0.01 -0.55 8.24 7.67 1njeA1 VAL 316 HA -0.26 0.15 0.36 -0.75 4.13 3.63 1njeA1 VAL 316 HB -0.18 -0.07 -0.06 -0.04 2.12 1.77 1njeA1 VAL 316 HG13 -0.13 0.03 -0.09 -0.04 0.97 0.75 1njeA1 VAL 316 HG23 -0.15 0.02 -0.29 -0.04 0.95 0.48