============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TRP 2 1.040 24.875 14.694 34.813 -99.200 -91.000 TRP6 2 1.020 23.572 13.346 36.253 -99.200 -91.000 HIS 6 0.900 18.569 25.834 34.054 -99.200 -91.000 HIS 18 0.900 19.381 21.145 35.917 -99.200 -91.000 HIS 19 0.900 20.012 24.191 38.711 -99.200 -91.000 PHE 41 1.000 28.009 -3.857 35.607 -99.200 -91.000 HIS 58 0.900 19.825 -0.656 25.762 -99.200 -91.000 TRP 72 1.040 22.319 18.331 45.787 -99.200 -91.000 TRP6 72 1.020 22.078 16.065 46.436 -99.200 -91.000 HIS 73 0.900 15.745 20.185 49.039 -99.200 -91.000 HIS 74 0.900 21.830 17.431 51.222 -99.200 -91.000 TYR 79 0.840 32.737 15.566 42.403 -99.200 -91.000 HIS 108 0.900 40.097 10.191 46.207 -99.200 -91.000 HIS 118 0.900 20.565 -7.647 43.065 -99.200 -91.000 TRP 122 1.040 32.081 -10.941 41.265 -99.200 -91.000 TRP6 122 1.020 32.900 -11.361 43.445 -99.200 -91.000 PHE 125 1.000 32.055 -8.229 49.063 -99.200 -91.000 HIS 131 0.900 38.297 2.089 50.037 -99.200 -91.000 PHE 132 1.000 36.213 -1.744 53.454 -99.200 -91.000 PHE 147 1.000 15.809 -3.311 51.838 -99.200 -91.000 HIS 150 0.900 13.883 -13.508 42.211 -99.200 -91.000 PHE 151 1.000 16.916 -16.755 50.282 -99.200 -91.000 PHE 156 1.000 30.714 -18.903 42.220 -99.200 -91.000 PHE 171 1.000 23.525 -10.327 46.695 -99.200 -91.000 HIS 175 0.900 29.887 -18.542 51.812 -99.200 -91.000 HIS 176 0.900 32.349 -20.275 46.821 -99.200 -91.000 PHE 177 1.000 37.082 -11.118 48.063 -99.200 -91.000 TRP 183 1.040 37.993 -10.014 54.868 -99.200 -91.000 TRP6 183 1.020 37.605 -8.553 53.050 -99.200 -91.000 PHE 185 1.000 27.495 -14.058 52.467 -99.200 -91.000 HIS 186 0.900 26.238 -9.209 59.747 -99.200 -91.000 TYR 187 0.840 22.596 -11.900 51.082 -99.200 -91.000 PHE 202 1.000 13.172 -19.804 51.042 -99.200 -91.000 TRP 211 1.040 17.174 -11.259 59.544 -99.200 -91.000 TRP6 211 1.020 17.170 -8.914 59.245 -99.200 -91.000 TYR 212 0.840 15.586 -16.908 55.073 -99.200 -91.000 PHE 218 1.000 9.675 -7.038 54.921 -99.200 -91.000 HIS 226 0.900 10.118 -9.211 60.508 -99.200 -91.000 HIS 232 0.900 19.133 -7.141 68.206 -99.200 -91.000 PHE 233 1.000 22.893 -7.777 58.315 -99.200 -91.000 TYR 239 0.840 34.177 -0.395 57.133 -99.200 -91.000 TYR 241 0.840 26.684 -4.068 48.195 -99.200 -91.000 PHE 249 1.000 10.840 -1.220 45.738 -99.200 -91.000 TYR 273 0.840 11.544 -3.233 57.742 -99.200 -91.000 PHE 274 1.000 14.227 0.742 50.847 -99.200 -91.000 HIS 279 0.900 20.612 7.008 62.568 -99.200 -91.000 TYR 280 0.840 22.664 2.863 62.283 -99.200 -91.000 TYR 292 0.840 14.254 1.550 34.270 -99.200 -91.000 PHE 296 1.000 9.566 -6.626 29.215 -99.200 -91.000 HIS 301 0.900 4.026 5.070 35.719 -99.200 -91.000 TRP 311 1.040 16.840 13.542 45.698 -99.200 -91.000 TRP6 311 1.020 15.412 13.738 47.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfkA1 THR 10 HA 0.15 -0.03 0.19 -0.75 4.39 3.95 1xfkA1 THR 10 HB 0.05 0.06 -0.18 -0.04 4.32 4.21 1xfkA1 THR 10 HG23 0.04 -0.00 0.01 -0.04 1.22 1.23 1xfkA1 TRP 11 H 0.40 0.20 0.09 -0.55 7.97 8.12 1xfkA1 TRP 11 HA -0.01 0.10 0.86 -0.75 4.62 4.81 1xfkA1 TRP 11 HB2 0.02 0.17 0.22 -0.04 3.23 3.60 1xfkA1 TRP 11 HB3 0.03 -0.05 0.07 -0.04 3.23 3.24 1xfkA1 TRP 11 HD1 0.00 -0.00 -0.07 -0.04 7.22 7.11 1xfkA1 TRP 11 HE1 0.00 -0.07 -0.11 -0.04 10.20 9.99 1xfkA1 TRP 11 HE3 -0.01 -0.02 -0.07 -0.04 7.59 7.44 1xfkA1 TRP 11 HZ2 -0.01 -0.09 -0.10 -0.04 7.44 7.21 1xfkA1 TRP 11 HZ3 -0.03 -0.02 -0.12 -0.04 7.13 6.92 1xfkA1 TRP 11 HH2 -0.02 -0.06 -0.07 -0.04 7.19 7.00 1xfkA1 GLN 12 H -0.03 0.27 0.20 -0.55 8.47 8.36 1xfkA1 GLN 12 HA -0.13 0.20 0.71 -0.75 4.36 4.38 1xfkA1 GLN 12 HB2 -0.07 -0.02 0.05 -0.04 2.15 2.07 1xfkA1 GLN 12 HB3 -0.00 0.05 -0.22 -0.04 2.02 1.80 1xfkA1 GLN 12 HG2 -0.08 0.06 -0.07 -0.04 2.40 2.27 1xfkA1 GLN 12 HG3 -0.11 -0.02 -0.24 -0.04 2.39 1.99 1xfkA1 GLN 12 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.80 1xfkA1 GLN 12 HE22 -0.06 -0.02 -0.10 -0.04 7.69 7.47 1xfkA1 GLY 13 H -0.67 0.28 0.09 -0.55 8.43 7.59 1xfkA1 GLY 13 HA2 -0.23 0.05 0.36 -0.51 4.01 3.68 1xfkA1 GLY 13 HA3 -0.51 0.07 0.31 -0.51 4.01 3.37 1xfkA1 ARG 14 H -0.05 0.14 0.13 -0.55 8.46 8.13 1xfkA1 ARG 14 HA 0.05 0.05 0.55 -0.75 4.34 4.23 1xfkA1 ARG 14 HB2 0.01 -0.02 0.09 -0.04 1.90 1.95 1xfkA1 ARG 14 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 1xfkA1 ARG 14 HG2 0.07 0.00 -0.34 -0.04 1.67 1.36 1xfkA1 ARG 14 HG3 0.06 -0.01 0.01 -0.04 1.67 1.68 1xfkA1 ARG 14 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 1xfkA1 ARG 14 HD3 0.03 0.03 -0.03 -0.04 3.22 3.20 1xfkA1 HIS 15 H 0.19 0.19 0.20 -0.55 8.41 8.44 1xfkA1 HIS 15 HA 0.23 0.23 0.87 -0.75 4.63 5.20 1xfkA1 HIS 15 HB2 0.08 -0.04 0.14 -0.04 3.26 3.40 1xfkA1 HIS 15 HB3 0.12 -0.03 -0.04 -0.04 3.20 3.21 1xfkA1 HIS 15 HD2 0.02 0.10 -0.09 -0.04 6.97 6.97 1xfkA1 HIS 15 HE1 0.29 0.05 -0.05 -0.04 7.75 7.99 1xfkA1 ASP 16 H 0.15 0.30 -0.01 -0.55 8.40 8.30 1xfkA1 ASP 16 HA 0.08 0.20 0.91 -0.75 4.63 5.06 1xfkA1 ASP 16 HB2 0.06 0.07 0.17 -0.04 2.71 2.96 1xfkA1 ASP 16 HB3 0.04 -0.05 0.09 -0.04 2.70 2.74 1xfkA1 PRO 17 HA 0.05 0.09 0.42 -0.51 4.44 4.49 1xfkA1 PRO 17 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 1xfkA1 PRO 17 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 1xfkA1 PRO 17 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 1xfkA1 PRO 17 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1xfkA1 PRO 17 HD2 0.08 0.22 0.13 -0.04 3.68 4.06 1xfkA1 PRO 17 HD3 0.12 0.13 -0.17 -0.04 3.65 3.69 1xfkA1 GLU 18 H 0.03 0.10 -0.32 -0.55 8.60 7.87 1xfkA1 GLU 18 HA 0.01 0.08 0.36 -0.75 4.29 3.99 1xfkA1 GLU 18 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 1xfkA1 GLU 18 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1xfkA1 GLU 18 HG2 0.02 0.10 -0.31 -0.04 2.34 2.12 1xfkA1 GLU 18 HG3 0.02 0.01 -0.08 -0.04 2.34 2.25 1xfkA1 ASP 19 H 0.02 0.52 -0.41 -0.55 8.40 7.98 1xfkA1 ASP 19 HA 0.00 0.16 0.80 -0.75 4.63 4.84 1xfkA1 ASP 19 HB2 0.01 0.16 0.06 -0.04 2.71 2.90 1xfkA1 ASP 19 HB3 -0.00 -0.04 -0.05 -0.04 2.70 2.57 1xfkA1 GLY 20 H 0.01 0.32 -0.10 -0.55 8.43 8.11 1xfkA1 GLY 20 HA2 -0.01 0.07 0.32 -0.51 4.01 3.89 1xfkA1 GLY 20 HA3 -0.01 0.02 0.41 -0.51 4.01 3.92 1xfkA1 GLN 21 H -0.03 0.14 0.18 -0.55 8.47 8.21 1xfkA1 GLN 21 HA -0.09 0.10 0.35 -0.75 4.36 3.97 1xfkA1 GLN 21 HB2 -0.03 0.00 0.07 -0.04 2.15 2.15 1xfkA1 GLN 21 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 1xfkA1 GLN 21 HG2 -0.02 -0.07 0.10 -0.04 2.40 2.36 1xfkA1 GLN 21 HG3 -0.02 0.03 0.04 -0.04 2.39 2.40 1xfkA1 GLN 21 HE21 -0.03 0.04 -0.05 -0.04 6.97 6.89 1xfkA1 GLN 21 HE22 -0.02 -0.07 -0.04 -0.04 7.69 7.51 1xfkA1 ALA 22 H -0.04 0.22 -0.31 -0.55 8.40 7.72 1xfkA1 ALA 22 HA -0.05 0.13 0.52 -0.75 4.34 4.18 1xfkA1 ALA 22 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1xfkA1 GLY 23 H -0.06 0.43 -0.60 -0.55 8.43 7.66 1xfkA1 GLY 23 HA2 -0.02 0.12 0.60 -0.51 4.01 4.21 1xfkA1 GLY 23 HA3 -0.01 -0.07 0.26 -0.51 4.01 3.68 1xfkA1 ARG 24 H -0.06 0.24 -0.70 -0.55 8.46 7.39 1xfkA1 ARG 24 HA -0.02 -0.03 0.47 -0.75 4.34 4.01 1xfkA1 ARG 24 HB2 -0.05 0.13 0.08 -0.04 1.90 2.03 1xfkA1 ARG 24 HB3 -0.02 0.10 0.14 -0.04 1.80 1.98 1xfkA1 ARG 24 HG2 0.25 -0.05 -0.25 -0.04 1.67 1.58 1xfkA1 ARG 24 HG3 0.09 -0.06 -0.02 -0.04 1.67 1.64 1xfkA1 ARG 24 HD2 0.28 0.06 -0.07 -0.04 3.22 3.45 1xfkA1 ARG 24 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.14 1xfkA1 ARG 25 H 0.62 0.12 0.24 -0.55 8.46 8.88 1xfkA1 ARG 25 HA 0.14 0.12 0.93 -0.75 4.34 4.78 1xfkA1 ARG 25 HB2 -0.56 -0.09 0.04 -0.04 1.90 1.25 1xfkA1 ARG 25 HB3 -0.02 0.10 -0.01 -0.04 1.80 1.82 1xfkA1 ARG 25 HG2 0.06 0.01 -0.30 -0.04 1.67 1.40 1xfkA1 ARG 25 HG3 0.08 0.06 -0.36 -0.04 1.67 1.41 1xfkA1 ARG 25 HD2 0.07 0.17 0.03 -0.04 3.22 3.46 1xfkA1 ARG 25 HD3 0.09 -0.04 0.01 -0.04 3.22 3.23 1xfkA1 VAL 26 H 0.10 0.73 0.13 -0.55 8.24 8.65 1xfkA1 VAL 26 HA -0.28 0.05 0.30 -0.75 4.13 3.44 1xfkA1 VAL 26 HB 0.12 0.10 0.13 -0.04 2.12 2.43 1xfkA1 VAL 26 HG13 -0.20 -0.03 -0.24 -0.04 0.97 0.46 1xfkA1 VAL 26 HG23 0.11 0.04 -0.06 -0.04 0.95 1.00 1xfkA1 HIS 27 H 0.02 0.52 -0.04 -0.55 8.41 8.36 1xfkA1 HIS 27 HA 0.12 0.01 0.31 -0.75 4.63 4.31 1xfkA1 HIS 27 HB2 0.11 0.02 -0.56 -0.04 3.26 2.79 1xfkA1 HIS 27 HB3 0.09 0.06 -0.15 -0.04 3.20 3.16 1xfkA1 HIS 27 HD2 -0.14 0.29 -0.09 -0.04 6.97 6.99 1xfkA1 HIS 27 HE1 -1.37 0.01 -0.22 -0.04 7.75 6.12 1xfkA1 HIS 28 H -0.59 0.23 -0.47 -0.55 8.41 7.03 1xfkA1 HIS 28 HA -0.07 0.03 0.41 -0.75 4.63 4.25 1xfkA1 HIS 28 HB2 -0.17 0.21 0.13 -0.04 3.26 3.39 1xfkA1 HIS 28 HB3 -0.09 -0.01 0.02 -0.04 3.20 3.08 1xfkA1 HIS 28 HD2 0.00 0.02 -0.01 -0.04 6.97 6.94 1xfkA1 HIS 28 HE1 -0.17 0.11 0.10 -0.04 7.75 7.75 1xfkA1 ILE 29 H -0.15 0.36 -0.19 -0.55 8.25 7.72 1xfkA1 ILE 29 HA -0.09 0.21 0.92 -0.75 4.18 4.47 1xfkA1 ILE 29 HB -0.14 -0.06 0.10 -0.04 1.89 1.74 1xfkA1 ILE 29 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 1xfkA1 ILE 29 HG13 -0.18 0.05 0.02 -0.04 1.21 1.07 1xfkA1 ILE 29 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.71 1xfkA1 ILE 29 HD13 -0.88 0.01 -0.18 -0.04 0.88 -0.21 1xfkA1 ALA 30 H -0.28 0.21 -0.07 -0.55 8.40 7.72 1xfkA1 ALA 30 HA -0.70 0.11 0.70 -0.75 4.34 3.70 1xfkA1 ALA 30 HB3 -1.29 -0.03 0.01 -0.04 1.41 0.06 1xfkA1 CYS 31 H -0.45 0.72 0.39 -0.55 8.50 8.62 1xfkA1 CYS 31 HA -0.10 0.23 1.03 -0.75 4.58 4.99 1xfkA1 CYS 31 HB2 -0.09 0.07 -0.20 -0.04 2.97 2.70 1xfkA1 CYS 31 HB3 -0.07 0.00 0.07 -0.04 2.97 2.94 1xfkA1 PRO 32 HA 0.12 0.15 0.62 -0.51 4.44 4.83 1xfkA1 PRO 32 HB2 0.11 -0.01 0.10 -0.04 2.28 2.44 1xfkA1 PRO 32 HB3 0.18 -0.02 0.09 -0.04 2.02 2.23 1xfkA1 PRO 32 HG2 0.26 0.02 0.09 -0.04 2.03 2.36 1xfkA1 PRO 32 HG3 0.48 -0.00 0.03 -0.04 2.03 2.49 1xfkA1 PRO 32 HD2 0.08 0.10 0.24 -0.04 3.68 4.06 1xfkA1 PRO 32 HD3 0.01 0.30 0.09 -0.04 3.65 4.00 1xfkA1 ILE 33 H 0.07 0.65 0.34 -0.55 8.25 8.76 1xfkA1 ILE 33 HA 0.02 0.05 0.60 -0.75 4.18 4.10 1xfkA1 ILE 33 HB 0.05 0.14 -0.49 -0.04 1.89 1.54 1xfkA1 ILE 33 HG12 -0.07 -0.04 -0.04 -0.04 1.49 1.29 1xfkA1 ILE 33 HG13 -0.02 -0.02 0.05 -0.04 1.21 1.18 1xfkA1 ILE 33 HG23 -0.07 -0.01 -0.38 -0.04 0.93 0.43 1xfkA1 ILE 33 HD13 -0.16 0.02 -0.20 -0.04 0.88 0.50 1xfkA1 GLN 34 H -0.02 0.15 0.11 -0.55 8.47 8.16 1xfkA1 GLN 34 HA 0.00 0.16 0.72 -0.75 4.36 4.48 1xfkA1 GLN 34 HB2 -0.02 0.01 0.16 -0.04 2.15 2.26 1xfkA1 GLN 34 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.93 1xfkA1 GLN 34 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 1xfkA1 GLN 34 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 1xfkA1 GLN 34 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1xfkA1 GLN 34 HE22 0.02 0.00 -0.12 -0.04 7.69 7.55 1xfkA1 VAL 35 H -0.01 0.22 0.19 -0.55 8.24 8.09 1xfkA1 VAL 35 HA -0.05 0.12 0.24 -0.75 4.13 3.69 1xfkA1 VAL 35 HB -0.01 0.02 0.15 -0.04 2.12 2.24 1xfkA1 VAL 35 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1xfkA1 VAL 35 HG23 -0.01 0.07 -0.07 -0.04 0.95 0.89 1xfkA1 GLY 36 H -0.03 -0.03 -0.45 -0.55 8.43 7.37 1xfkA1 GLY 36 HA2 -0.04 0.13 0.36 -0.51 4.01 3.94 1xfkA1 GLY 36 HA3 -0.04 -0.02 0.24 -0.51 4.01 3.69 1xfkA1 GLU 37 H -0.08 0.49 -0.17 -0.55 8.60 8.29 1xfkA1 GLU 37 HA -0.10 0.14 0.68 -0.75 4.29 4.25 1xfkA1 GLU 37 HB2 -0.08 0.02 0.07 -0.04 2.09 2.06 1xfkA1 GLU 37 HB3 -0.09 0.03 0.10 -0.04 1.99 1.98 1xfkA1 GLU 37 HG2 -0.04 0.02 0.02 -0.04 2.34 2.29 1xfkA1 GLU 37 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.20 1xfkA1 LEU 38 H -0.17 0.40 -0.47 -0.55 8.37 7.58 1xfkA1 LEU 38 HA -0.39 0.03 0.32 -0.75 4.35 3.56 1xfkA1 LEU 38 HB2 -0.18 -0.10 0.04 -0.04 1.64 1.36 1xfkA1 LEU 38 HB3 -0.19 0.14 0.05 -0.04 1.64 1.60 1xfkA1 LEU 38 HG -0.13 0.08 -0.17 -0.04 1.64 1.38 1xfkA1 LEU 38 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.32 1xfkA1 LEU 38 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1xfkA1 ALA 39 H -0.37 0.17 -0.28 -0.55 8.40 7.37 1xfkA1 ALA 39 HA -0.84 0.14 0.33 -0.75 4.34 3.22 1xfkA1 ALA 39 HB3 -0.32 -0.00 0.05 -0.04 1.41 1.11 1xfkA1 ASN 40 H -0.19 0.25 -0.57 -0.55 8.53 7.47 1xfkA1 ASN 40 HA -0.08 0.17 0.75 -0.75 4.76 4.85 1xfkA1 ASN 40 HB2 -0.08 0.06 0.01 -0.04 2.88 2.83 1xfkA1 ASN 40 HB3 -0.05 -0.06 0.12 -0.04 2.79 2.75 1xfkA1 ASN 40 HD21 -0.07 -0.03 -0.00 -0.04 7.03 6.89 1xfkA1 ASN 40 HD22 -0.09 0.05 0.06 -0.04 7.74 7.72 1xfkA1 GLN 41 H -0.18 0.45 -0.22 -0.55 8.47 7.97 1xfkA1 GLN 41 HA -0.03 0.09 0.86 -0.75 4.36 4.53 1xfkA1 GLN 41 HB2 -0.41 0.13 -0.02 -0.04 2.15 1.80 1xfkA1 GLN 41 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 1xfkA1 GLN 41 HG2 -0.27 0.18 -0.00 -0.04 2.40 2.27 1xfkA1 GLN 41 HG3 -0.37 -0.08 -0.11 -0.04 2.39 1.79 1xfkA1 GLN 41 HE21 -0.05 -0.07 -0.10 -0.04 6.97 6.72 1xfkA1 GLN 41 HE22 -0.11 0.11 -0.08 -0.04 7.69 7.58 1xfkA1 GLU 42 H 0.11 0.00 0.12 -0.55 8.60 8.28 1xfkA1 GLU 42 HA 0.06 0.06 0.44 -0.75 4.29 4.10 1xfkA1 GLU 42 HB2 0.12 -0.08 0.10 -0.04 2.09 2.19 1xfkA1 GLU 42 HB3 0.08 0.15 0.03 -0.04 1.99 2.20 1xfkA1 GLU 42 HG2 0.05 -0.07 0.08 -0.04 2.34 2.36 1xfkA1 GLU 42 HG3 0.05 -0.02 0.06 -0.04 2.34 2.38 1xfkA1 PRO 43 HA 0.13 0.11 0.52 -0.51 4.44 4.69 1xfkA1 PRO 43 HB2 0.06 0.03 0.09 -0.04 2.28 2.42 1xfkA1 PRO 43 HB3 0.06 0.07 0.19 -0.04 2.02 2.30 1xfkA1 PRO 43 HG2 0.05 -0.01 0.15 -0.04 2.03 2.17 1xfkA1 PRO 43 HG3 0.04 0.01 0.12 -0.04 2.03 2.16 1xfkA1 PRO 43 HD2 0.05 -0.03 0.26 -0.04 3.68 3.92 1xfkA1 PRO 43 HD3 0.05 0.16 0.22 -0.04 3.65 4.04 1xfkA1 GLY 44 H 0.22 0.17 0.16 -0.55 8.43 8.43 1xfkA1 GLY 44 HA2 0.03 0.12 0.74 -0.51 4.01 4.39 1xfkA1 GLY 44 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1xfkA1 VAL 45 H -0.09 0.44 0.30 -0.55 8.24 8.34 1xfkA1 VAL 45 HA 0.03 0.20 0.95 -0.75 4.13 4.55 1xfkA1 VAL 45 HB -0.05 -0.06 0.08 -0.04 2.12 2.05 1xfkA1 VAL 45 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1xfkA1 VAL 45 HG23 0.05 0.03 -0.23 -0.04 0.95 0.75 1xfkA1 ALA 46 H 0.03 0.68 0.28 -0.55 8.40 8.85 1xfkA1 ALA 46 HA 0.07 0.19 0.94 -0.75 4.34 4.78 1xfkA1 ALA 46 HB3 0.04 0.00 -0.07 -0.04 1.41 1.34 1xfkA1 LEU 47 H 0.04 0.65 0.43 -0.55 8.37 8.94 1xfkA1 LEU 47 HA 0.05 0.21 1.02 -0.75 4.35 4.88 1xfkA1 LEU 47 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.59 1xfkA1 LEU 47 HB3 0.12 -0.16 0.07 -0.04 1.64 1.63 1xfkA1 LEU 47 HG 0.15 -0.06 -0.06 -0.04 1.64 1.63 1xfkA1 LEU 47 HD13 0.05 0.03 -0.05 -0.04 0.93 0.92 1xfkA1 LEU 47 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.92 1xfkA1 ILE 48 H 0.07 0.70 0.43 -0.55 8.25 8.91 1xfkA1 ILE 48 HA 0.08 0.25 1.04 -0.75 4.18 4.79 1xfkA1 ILE 48 HB 0.04 -0.09 0.03 -0.04 1.89 1.83 1xfkA1 ILE 48 HG12 0.03 0.07 -0.21 -0.04 1.49 1.34 1xfkA1 ILE 48 HG13 0.03 -0.04 -0.47 -0.04 1.21 0.68 1xfkA1 ILE 48 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1xfkA1 ILE 48 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.62 1xfkA1 GLY 49 H 0.10 0.82 0.46 -0.55 8.43 9.27 1xfkA1 GLY 49 HA2 0.13 0.26 1.08 -0.51 4.01 4.96 1xfkA1 GLY 49 HA3 0.10 -0.05 0.37 -0.51 4.01 3.92 1xfkA1 PHE 50 H 0.19 0.72 0.35 -0.55 8.34 9.05 1xfkA1 PHE 50 HA 0.02 0.26 0.98 -0.75 4.62 5.12 1xfkA1 PHE 50 HB2 0.04 0.10 -0.16 -0.04 3.15 3.09 1xfkA1 PHE 50 HB3 0.05 -0.14 0.15 -0.04 3.06 3.08 1xfkA1 PHE 50 HD2 0.03 0.02 0.02 -0.04 7.28 7.32 1xfkA1 PHE 50 HE2 0.03 -0.01 -0.33 -0.04 7.38 7.02 1xfkA1 PHE 50 HZ 0.03 -0.04 -0.26 -0.04 7.32 7.02 1xfkA1 GLU 51 H -0.08 0.47 0.05 -0.55 8.60 8.50 1xfkA1 GLU 51 HA -0.14 0.12 0.68 -0.75 4.29 4.20 1xfkA1 GLU 51 HB2 -0.11 -0.08 0.26 -0.04 2.09 2.12 1xfkA1 GLU 51 HB3 -0.13 0.15 0.22 -0.04 1.99 2.20 1xfkA1 GLU 51 HG2 -0.02 0.03 0.01 -0.04 2.34 2.31 1xfkA1 GLU 51 HG3 -0.01 -0.07 -0.09 -0.04 2.34 2.13 1xfkA1 CYS 52 H -0.30 0.39 0.30 -0.55 8.50 8.34 1xfkA1 CYS 52 HA -0.27 0.13 0.76 -0.75 4.58 4.44 1xfkA1 CYS 52 HB2 -0.78 0.21 -0.24 -0.04 2.97 2.12 1xfkA1 CYS 52 HB3 -1.32 0.06 -0.12 -0.04 2.97 1.55 1xfkA1 ASP 53 H -0.13 0.31 0.18 -0.55 8.40 8.22 1xfkA1 ASP 53 HA -0.03 0.01 0.77 -0.75 4.63 4.63 1xfkA1 ASP 53 HB2 -0.02 0.04 0.27 -0.04 2.71 2.96 1xfkA1 ASP 53 HB3 -0.07 0.01 0.02 -0.04 2.70 2.62 1xfkA1 ALA 54 H -0.06 0.17 0.12 -0.55 8.40 8.08 1xfkA1 ALA 54 HA -0.01 0.20 0.50 -0.75 4.34 4.27 1xfkA1 ALA 54 HB3 -0.01 0.08 0.08 -0.04 1.41 1.53 1xfkA1 GLY 55 H 0.03 0.04 -0.20 -0.55 8.43 7.75 1xfkA1 GLY 55 HA2 0.03 0.29 0.46 -0.51 4.01 4.28 1xfkA1 GLY 55 HA3 0.06 0.02 0.14 -0.51 4.01 3.71 1xfkA1 VAL 56 H 0.02 -0.00 -0.39 -0.55 8.24 7.32 1xfkA1 VAL 56 HA 0.02 0.04 0.40 -0.75 4.13 3.84 1xfkA1 VAL 56 HB 0.01 0.19 0.10 -0.04 2.12 2.37 1xfkA1 VAL 56 HG13 0.02 0.07 -0.28 -0.04 0.97 0.74 1xfkA1 VAL 56 HG23 0.04 -0.05 0.13 -0.04 0.95 1.02 1xfkA1 GLU 57 H 0.01 0.35 -0.14 -0.55 8.60 8.26 1xfkA1 GLU 57 HA 0.01 0.19 0.39 -0.75 4.29 4.12 1xfkA1 GLU 57 HB2 0.00 -0.07 0.13 -0.04 2.09 2.12 1xfkA1 GLU 57 HB3 0.00 0.08 0.15 -0.04 1.99 2.18 1xfkA1 GLU 57 HG2 0.01 0.06 -0.10 -0.04 2.34 2.27 1xfkA1 GLU 57 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1xfkA1 ARG 58 H 0.01 0.39 -0.12 -0.55 8.46 8.19 1xfkA1 ARG 58 HA 0.01 0.11 0.44 -0.75 4.34 4.14 1xfkA1 ARG 58 HB2 0.01 -0.13 0.22 -0.04 1.90 1.96 1xfkA1 ARG 58 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 1xfkA1 ARG 58 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 1xfkA1 ARG 58 HG3 0.01 0.14 0.13 -0.04 1.67 1.91 1xfkA1 ARG 58 HD2 0.02 -0.02 0.08 -0.04 3.22 3.26 1xfkA1 ARG 58 HD3 0.02 0.08 0.01 -0.04 3.22 3.28 1xfkA1 ASN 59 H 0.01 0.23 -0.42 -0.55 8.53 7.81 1xfkA1 ASN 59 HA 0.00 0.20 0.67 -0.75 4.76 4.88 1xfkA1 ASN 59 HB2 0.01 -0.29 0.14 -0.04 2.88 2.70 1xfkA1 ASN 59 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.87 1xfkA1 ASN 59 HD21 -0.05 0.04 -0.00 -0.04 7.03 6.98 1xfkA1 ASN 59 HD22 -0.04 -0.08 -0.05 -0.04 7.74 7.53 1xfkA1 LYS 60 H 0.00 0.41 -0.68 -0.55 8.42 7.59 1xfkA1 LYS 60 HA 0.01 0.10 0.33 -0.75 4.32 4.00 1xfkA1 LYS 60 HB2 0.00 0.10 0.01 -0.04 1.87 1.95 1xfkA1 LYS 60 HB3 0.00 -0.03 0.19 -0.04 1.79 1.92 1xfkA1 LYS 60 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 1xfkA1 LYS 60 HG3 0.00 -0.01 -0.26 -0.04 1.46 1.16 1xfkA1 LYS 60 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 1xfkA1 LYS 60 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1xfkA1 LYS 60 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1xfkA1 LYS 60 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1xfkA1 GLY 61 H 0.00 0.48 -0.15 -0.55 8.43 8.22 1xfkA1 GLY 61 HA2 -0.01 0.22 0.67 -0.51 4.01 4.38 1xfkA1 GLY 61 HA3 -0.01 -0.15 0.23 -0.51 4.01 3.57 1xfkA1 ARG 62 H -0.00 0.12 0.13 -0.55 8.46 8.15 1xfkA1 ARG 62 HA 0.06 0.15 0.76 -0.75 4.34 4.56 1xfkA1 ARG 62 HB2 0.01 -0.06 0.22 -0.04 1.90 2.03 1xfkA1 ARG 62 HB3 0.20 0.07 0.07 -0.04 1.80 2.09 1xfkA1 ARG 62 HG2 0.00 0.03 -0.02 -0.04 1.67 1.64 1xfkA1 ARG 62 HG3 -0.06 -0.00 0.11 -0.04 1.67 1.67 1xfkA1 ARG 62 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.08 1xfkA1 ARG 62 HD3 -0.16 0.00 0.07 -0.04 3.22 3.10 1xfkA1 THR 63 H 0.06 0.22 0.13 -0.55 8.28 8.14 1xfkA1 THR 63 HA 0.03 -0.09 0.44 -0.75 4.39 4.01 1xfkA1 THR 63 HB -0.01 -0.13 0.09 -0.04 4.32 4.23 1xfkA1 THR 63 HG23 0.01 0.04 0.02 -0.04 1.22 1.25 1xfkA1 GLY 64 H -0.02 -0.09 0.19 -0.55 8.43 7.96 1xfkA1 GLY 64 HA2 0.04 0.10 0.34 -0.51 4.01 3.98 1xfkA1 GLY 64 HA3 0.02 0.26 0.70 -0.51 4.01 4.48 1xfkA1 ALA 65 H -0.02 0.12 0.11 -0.55 8.40 8.07 1xfkA1 ALA 65 HA -0.10 0.44 0.56 -0.75 4.34 4.49 1xfkA1 ALA 65 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1xfkA1 LYS 66 H -0.18 -0.04 -0.50 -0.55 8.42 7.14 1xfkA1 LYS 66 HA -0.19 -0.04 0.35 -0.75 4.32 3.68 1xfkA1 LYS 66 HB2 -0.29 0.16 -0.10 -0.04 1.87 1.60 1xfkA1 LYS 66 HB3 -0.23 -0.26 -0.05 -0.04 1.79 1.22 1xfkA1 LYS 66 HG2 -0.45 -0.14 -0.06 -0.04 1.46 0.77 1xfkA1 LYS 66 HG3 -1.28 0.17 -0.25 -0.04 1.46 0.05 1xfkA1 LYS 66 HD2 -0.32 0.11 -0.05 -0.04 1.69 1.39 1xfkA1 LYS 66 HD3 -0.25 0.08 -0.04 -0.04 1.68 1.43 1xfkA1 LYS 66 HE2 -0.09 0.10 -0.01 -0.04 2.99 2.95 1xfkA1 LYS 66 HE3 -0.14 -0.22 -0.02 -0.04 2.99 2.57 1xfkA1 HIS 67 H -0.19 0.39 -0.24 -0.55 8.41 7.82 1xfkA1 HIS 67 HA -0.05 0.18 0.73 -0.75 4.63 4.73 1xfkA1 HIS 67 HB2 -0.10 0.06 0.06 -0.04 3.26 3.24 1xfkA1 HIS 67 HB3 -0.07 0.03 0.14 -0.04 3.20 3.26 1xfkA1 HIS 67 HD2 -0.08 0.01 0.06 -0.04 6.97 6.91 1xfkA1 HIS 67 HE1 -0.04 0.04 -0.05 -0.04 7.75 7.66 1xfkA1 ALA 68 H -0.05 0.34 -0.29 -0.55 8.40 7.86 1xfkA1 ALA 68 HA 0.02 0.01 0.51 -0.75 4.34 4.12 1xfkA1 ALA 68 HB3 0.06 0.11 0.18 -0.04 1.41 1.72 1xfkA1 PRO 69 HA 0.10 0.07 0.34 -0.51 4.44 4.44 1xfkA1 PRO 69 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 1xfkA1 PRO 69 HB3 0.08 0.05 0.06 -0.04 2.02 2.16 1xfkA1 PRO 69 HG2 0.02 -0.08 -0.32 -0.04 2.03 1.62 1xfkA1 PRO 69 HG3 0.09 0.17 -0.08 -0.04 2.03 2.17 1xfkA1 PRO 69 HD2 0.00 0.15 -0.23 -0.04 3.68 3.55 1xfkA1 PRO 69 HD3 0.02 0.26 -0.01 -0.04 3.65 3.88 1xfkA1 SER 70 H 0.02 0.16 -0.25 -0.55 8.46 7.86 1xfkA1 SER 70 HA -0.06 0.11 0.41 -0.75 4.49 4.20 1xfkA1 SER 70 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1xfkA1 SER 70 HB3 -0.07 0.07 -0.01 -0.04 3.93 3.88 1xfkA1 LEU 71 H 0.06 0.26 -0.15 -0.55 8.37 7.99 1xfkA1 LEU 71 HA 0.00 0.09 0.50 -0.75 4.35 4.18 1xfkA1 LEU 71 HB2 0.26 0.10 0.15 -0.04 1.64 2.11 1xfkA1 LEU 71 HB3 0.17 -0.07 0.04 -0.04 1.64 1.74 1xfkA1 LEU 71 HG 0.04 0.05 0.08 -0.04 1.64 1.77 1xfkA1 LEU 71 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 1xfkA1 LEU 71 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1xfkA1 ILE 72 H 0.11 0.52 -0.14 -0.55 8.25 8.19 1xfkA1 ILE 72 HA -0.00 0.06 0.46 -0.75 4.18 3.94 1xfkA1 ILE 72 HB 0.09 0.13 0.05 -0.04 1.89 2.12 1xfkA1 ILE 72 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.38 1xfkA1 ILE 72 HG13 0.25 0.09 -0.00 -0.04 1.21 1.50 1xfkA1 ILE 72 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.78 1xfkA1 ILE 72 HD13 0.18 -0.02 -0.08 -0.04 0.88 0.92 1xfkA1 LYS 73 H -0.01 0.40 -0.19 -0.55 8.42 8.07 1xfkA1 LYS 73 HA 0.08 0.06 0.41 -0.75 4.32 4.10 1xfkA1 LYS 73 HB2 -0.23 0.06 0.14 -0.04 1.87 1.81 1xfkA1 LYS 73 HB3 -0.66 0.02 -0.03 -0.04 1.79 1.08 1xfkA1 LYS 73 HG2 0.23 -0.01 -0.05 -0.04 1.46 1.59 1xfkA1 LYS 73 HG3 0.06 0.16 0.02 -0.04 1.46 1.67 1xfkA1 LYS 73 HD2 -0.02 -0.06 -0.15 -0.04 1.69 1.41 1xfkA1 LYS 73 HD3 0.12 0.04 -0.10 -0.04 1.68 1.70 1xfkA1 LYS 73 HE2 0.22 0.03 -0.19 -0.04 2.99 3.01 1xfkA1 LYS 73 HE3 0.11 -0.08 -0.19 -0.04 2.99 2.80 1xfkA1 GLN 74 H -0.14 0.46 -0.18 -0.55 8.47 8.07 1xfkA1 GLN 74 HA -0.25 0.09 0.47 -0.75 4.36 3.92 1xfkA1 GLN 74 HB2 -0.08 0.02 0.21 -0.04 2.15 2.25 1xfkA1 GLN 74 HB3 -0.09 -0.04 0.00 -0.04 2.02 1.85 1xfkA1 GLN 74 HG2 -0.19 0.03 0.06 -0.04 2.40 2.26 1xfkA1 GLN 74 HG3 -0.22 0.09 0.08 -0.04 2.39 2.30 1xfkA1 GLN 74 HE21 -0.07 -0.08 -0.10 -0.04 6.97 6.68 1xfkA1 GLN 74 HE22 -0.12 0.02 -0.11 -0.04 7.69 7.44 1xfkA1 ALA 75 H -0.04 0.45 -0.18 -0.55 8.40 8.09 1xfkA1 ALA 75 HA -0.03 0.02 0.40 -0.75 4.34 3.99 1xfkA1 ALA 75 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 1xfkA1 LEU 76 H 0.04 0.41 -0.35 -0.55 8.37 7.92 1xfkA1 LEU 76 HA 0.10 0.00 0.40 -0.75 4.35 4.10 1xfkA1 LEU 76 HB2 0.15 -0.00 0.12 -0.04 1.64 1.86 1xfkA1 LEU 76 HB3 0.26 0.13 0.13 -0.04 1.64 2.11 1xfkA1 LEU 76 HG 0.25 0.01 -0.19 -0.04 1.64 1.66 1xfkA1 LEU 76 HD13 0.29 0.00 0.03 -0.04 0.93 1.20 1xfkA1 LEU 76 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1xfkA1 ALA 77 H 0.10 0.40 -0.30 -0.55 8.40 8.06 1xfkA1 ALA 77 HA 0.41 -0.04 0.30 -0.75 4.34 4.26 1xfkA1 ALA 77 HB3 0.09 0.06 0.14 -0.04 1.41 1.67 1xfkA1 ASN 78 H 0.06 0.31 -0.32 -0.55 8.53 8.03 1xfkA1 ASN 78 HA 0.15 0.12 0.85 -0.75 4.76 5.13 1xfkA1 ASN 78 HB2 0.01 0.09 0.12 -0.04 2.88 3.05 1xfkA1 ASN 78 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1xfkA1 ASN 78 HD21 -0.05 -0.09 0.06 -0.04 7.03 6.90 1xfkA1 ASN 78 HD22 -0.03 0.09 0.05 -0.04 7.74 7.80 1xfkA1 LEU 79 H 0.08 0.48 -0.24 -0.55 8.37 8.14 1xfkA1 LEU 79 HA -0.08 0.01 0.57 -0.75 4.35 4.09 1xfkA1 LEU 79 HB2 0.10 0.10 0.12 -0.04 1.64 1.92 1xfkA1 LEU 79 HB3 -0.48 0.02 0.08 -0.04 1.64 1.22 1xfkA1 LEU 79 HG -0.04 0.11 0.09 -0.04 1.64 1.76 1xfkA1 LEU 79 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.55 1xfkA1 LEU 79 HD23 -0.23 -0.03 -0.04 -0.04 0.89 0.55 1xfkA1 ALA 80 H -0.00 0.03 0.18 -0.55 8.40 8.07 1xfkA1 ALA 80 HA 0.14 0.16 0.54 -0.75 4.34 4.43 1xfkA1 ALA 80 HB3 0.14 -0.00 0.06 -0.04 1.41 1.57 1xfkA1 TRP 81 H 0.21 0.84 0.24 -0.55 7.97 8.71 1xfkA1 TRP 81 HA 0.31 0.09 0.83 -0.75 4.62 5.10 1xfkA1 TRP 81 HB2 0.11 -0.05 -0.37 -0.04 3.23 2.88 1xfkA1 TRP 81 HB3 0.02 0.04 -0.21 -0.04 3.23 3.03 1xfkA1 TRP 81 HD1 -0.01 0.07 -0.06 -0.04 7.22 7.17 1xfkA1 TRP 81 HE1 -0.00 0.43 0.01 -0.04 10.20 10.60 1xfkA1 TRP 81 HE3 0.25 0.07 -0.00 -0.04 7.59 7.87 1xfkA1 TRP 81 HZ2 -0.09 0.07 -0.15 -0.04 7.44 7.22 1xfkA1 TRP 81 HZ3 -0.36 -0.02 -0.08 -0.04 7.13 6.63 1xfkA1 TRP 81 HH2 -0.17 0.00 -0.34 -0.04 7.19 6.65 1xfkA1 HIS 82 H -0.37 0.15 0.01 -0.55 8.41 7.66 1xfkA1 HIS 82 HA -0.27 0.23 0.78 -0.75 4.63 4.62 1xfkA1 HIS 82 HB2 -0.63 -0.00 0.06 -0.04 3.26 2.65 1xfkA1 HIS 82 HB3 -0.39 0.01 0.17 -0.04 3.20 2.95 1xfkA1 HIS 82 HD2 -0.07 -0.00 -0.01 -0.04 6.97 6.83 1xfkA1 HIS 82 HE1 0.15 -0.05 -0.12 -0.04 7.75 7.68 1xfkA1 HIS 83 H -1.01 0.22 -0.31 -0.55 8.41 6.77 1xfkA1 HIS 83 HA -0.27 0.25 0.88 -0.75 4.63 4.74 1xfkA1 HIS 83 HB2 -0.75 0.02 -0.02 -0.04 3.26 2.47 1xfkA1 HIS 83 HB3 -0.25 0.09 0.01 -0.04 3.20 3.01 1xfkA1 HIS 83 HD2 -2.42 -0.03 -0.11 -0.04 6.97 4.37 1xfkA1 HIS 83 HE1 -0.28 -0.01 -0.06 -0.04 7.75 7.36 1xfkA1 PRO 84 HA 0.09 0.13 0.52 -0.51 4.44 4.67 1xfkA1 PRO 84 HB2 0.03 0.02 0.16 -0.04 2.28 2.45 1xfkA1 PRO 84 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 1xfkA1 PRO 84 HG2 0.03 0.09 -0.09 -0.04 2.03 2.02 1xfkA1 PRO 84 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 1xfkA1 PRO 84 HD2 0.03 0.12 0.16 -0.04 3.68 3.95 1xfkA1 PRO 84 HD3 -0.03 0.12 0.07 -0.04 3.65 3.76 1xfkA1 ILE 85 H 0.27 -0.01 -0.86 -0.55 8.25 7.10 1xfkA1 ILE 85 HA 0.08 0.25 0.75 -0.75 4.18 4.51 1xfkA1 ILE 85 HB 0.29 -0.13 -0.01 -0.04 1.89 2.00 1xfkA1 ILE 85 HG12 0.04 -0.17 -0.12 -0.04 1.49 1.19 1xfkA1 ILE 85 HG13 -0.04 0.11 0.01 -0.04 1.21 1.25 1xfkA1 ILE 85 HG23 0.06 0.10 -0.04 -0.04 0.93 1.02 1xfkA1 ILE 85 HD13 0.03 0.05 -0.10 -0.04 0.88 0.82 1xfkA1 PRO 86 HA -0.22 0.15 0.60 -0.51 4.44 4.46 1xfkA1 PRO 86 HB2 -0.70 0.01 -0.04 -0.04 2.28 1.51 1xfkA1 PRO 86 HB3 -0.19 -0.00 0.04 -0.04 2.02 1.83 1xfkA1 PRO 86 HG2 -0.34 -0.03 -0.13 -0.04 2.03 1.48 1xfkA1 PRO 86 HG3 -0.04 0.00 -0.08 -0.04 2.03 1.87 1xfkA1 PRO 86 HD2 0.01 0.32 0.25 -0.04 3.68 4.21 1xfkA1 PRO 86 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 1xfkA1 ILE 87 H -0.54 0.54 0.24 -0.55 8.25 7.94 1xfkA1 ILE 87 HA -0.39 0.22 0.99 -0.75 4.18 4.25 1xfkA1 ILE 87 HB -0.69 -0.03 0.06 -0.04 1.89 1.19 1xfkA1 ILE 87 HG12 -0.48 0.04 -0.09 -0.04 1.49 0.92 1xfkA1 ILE 87 HG13 -0.83 0.09 -0.33 -0.04 1.21 0.10 1xfkA1 ILE 87 HG23 -0.44 -0.03 -0.24 -0.04 0.93 0.18 1xfkA1 ILE 87 HD13 -1.20 -0.03 -0.11 -0.04 0.88 -0.51 1xfkA1 TYR 88 H -0.17 0.67 0.24 -0.55 8.29 8.48 1xfkA1 TYR 88 HA -0.17 0.26 0.97 -0.75 4.56 4.87 1xfkA1 TYR 88 HB2 -0.06 -0.04 0.04 -0.04 3.06 2.95 1xfkA1 TYR 88 HB3 -0.06 -0.02 -0.11 -0.04 2.98 2.75 1xfkA1 TYR 88 HD2 -0.06 0.03 -0.15 -0.04 7.15 6.93 1xfkA1 TYR 88 HE2 -0.04 0.08 -0.11 -0.04 6.85 6.74 1xfkA1 ASP 89 H -0.05 0.47 0.02 -0.55 8.40 8.29 1xfkA1 ASP 89 HA 0.09 0.11 0.79 -0.75 4.63 4.86 1xfkA1 ASP 89 HB2 0.05 0.05 -0.05 -0.04 2.71 2.71 1xfkA1 ASP 89 HB3 0.18 -0.00 0.04 -0.04 2.70 2.88 1xfkA1 LEU 90 H 0.08 0.68 0.38 -0.55 8.37 8.96 1xfkA1 LEU 90 HA 0.05 0.34 0.67 -0.75 4.35 4.65 1xfkA1 LEU 90 HB2 0.05 0.04 0.10 -0.04 1.64 1.79 1xfkA1 LEU 90 HB3 0.03 -0.14 0.19 -0.04 1.64 1.67 1xfkA1 LEU 90 HG 0.05 0.08 0.00 -0.04 1.64 1.73 1xfkA1 LEU 90 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1xfkA1 LEU 90 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.61 1xfkA1 GLY 91 H 0.13 0.01 -0.35 -0.55 8.43 7.68 1xfkA1 GLY 91 HA2 0.10 0.01 0.26 -0.51 4.01 3.88 1xfkA1 GLY 91 HA3 0.07 0.17 0.66 -0.51 4.01 4.40 1xfkA1 ASN 92 H 0.05 0.21 0.20 -0.55 8.53 8.45 1xfkA1 ASN 92 HA 0.08 0.23 1.12 -0.75 4.76 5.44 1xfkA1 ASN 92 HB2 0.03 0.01 -0.01 -0.04 2.88 2.87 1xfkA1 ASN 92 HB3 0.04 -0.08 -0.14 -0.04 2.79 2.56 1xfkA1 ASN 92 HD21 0.02 0.03 -0.13 -0.04 7.03 6.91 1xfkA1 ASN 92 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1xfkA1 ILE 93 H 0.13 0.69 0.29 -0.55 8.25 8.81 1xfkA1 ILE 93 HA 0.06 0.17 0.83 -0.75 4.18 4.49 1xfkA1 ILE 93 HB 0.30 -0.04 0.20 -0.04 1.89 2.31 1xfkA1 ILE 93 HG12 0.07 -0.00 -0.27 -0.04 1.49 1.25 1xfkA1 ILE 93 HG13 0.06 0.07 -0.08 -0.04 1.21 1.22 1xfkA1 ILE 93 HG23 0.15 -0.00 -0.17 -0.04 0.93 0.86 1xfkA1 ILE 93 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 1xfkA1 ARG 94 H 0.01 0.25 0.10 -0.55 8.46 8.27 1xfkA1 ARG 94 HA -0.11 0.14 0.88 -0.75 4.34 4.50 1xfkA1 ARG 94 HB2 -0.03 0.00 0.01 -0.04 1.90 1.84 1xfkA1 ARG 94 HB3 -0.01 0.02 0.11 -0.04 1.80 1.88 1xfkA1 ARG 94 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.51 1xfkA1 ARG 94 HG3 -0.05 0.09 -0.43 -0.04 1.67 1.24 1xfkA1 ARG 94 HD2 -0.08 0.02 0.06 -0.04 3.22 3.17 1xfkA1 ARG 94 HD3 -0.07 -0.02 0.09 -0.04 3.22 3.17 1xfkA1 CYS 95 H -0.19 0.63 0.32 -0.55 8.50 8.71 1xfkA1 CYS 95 HA -0.04 0.10 0.61 -0.75 4.58 4.49 1xfkA1 CYS 95 HB2 -0.21 -0.01 0.01 -0.04 2.97 2.71 1xfkA1 CYS 95 HB3 -0.17 -0.09 0.23 -0.04 2.97 2.89 1xfkA1 GLU 96 H -0.01 0.18 0.11 -0.55 8.60 8.33 1xfkA1 GLU 96 HA -0.03 0.18 0.89 -0.75 4.29 4.59 1xfkA1 GLU 96 HB2 -0.01 0.11 0.00 -0.04 2.09 2.15 1xfkA1 GLU 96 HB3 -0.00 -0.03 0.17 -0.04 1.99 2.09 1xfkA1 GLU 96 HG2 -0.00 -0.06 -0.25 -0.04 2.34 1.99 1xfkA1 GLU 96 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1xfkA1 GLY 97 H -0.02 0.22 0.11 -0.55 8.43 8.19 1xfkA1 GLY 97 HA2 -0.01 0.09 0.34 -0.51 4.01 3.92 1xfkA1 GLY 97 HA3 -0.01 0.07 0.44 -0.51 4.01 4.01 1xfkA1 ASP 98 H 0.00 0.24 0.19 -0.55 8.40 8.29 1xfkA1 ASP 98 HA 0.00 0.08 0.81 -0.75 4.63 4.77 1xfkA1 ASP 98 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 1xfkA1 ASP 98 HB3 0.01 0.08 0.13 -0.04 2.70 2.88 1xfkA1 GLU 99 H 0.00 0.51 -0.27 -0.55 8.60 8.29 1xfkA1 GLU 99 HA 0.03 0.15 0.55 -0.75 4.29 4.26 1xfkA1 GLU 99 HB2 0.01 -0.03 0.21 -0.04 2.09 2.25 1xfkA1 GLU 99 HB3 0.02 -0.05 0.20 -0.04 1.99 2.13 1xfkA1 GLU 99 HG2 0.01 -0.16 0.09 -0.04 2.34 2.24 1xfkA1 GLU 99 HG3 0.01 0.07 0.11 -0.04 2.34 2.49 1xfkA1 LEU 100 H 0.04 0.52 -0.58 -0.55 8.37 7.80 1xfkA1 LEU 100 HA 0.08 -0.03 0.23 -0.75 4.35 3.88 1xfkA1 LEU 100 HB2 0.05 -0.06 -0.06 -0.04 1.64 1.53 1xfkA1 LEU 100 HB3 0.06 0.12 0.06 -0.04 1.64 1.84 1xfkA1 LEU 100 HG 0.12 0.10 -0.35 -0.04 1.64 1.47 1xfkA1 LEU 100 HD13 0.17 -0.07 -0.12 -0.04 0.93 0.87 1xfkA1 LEU 100 HD23 0.05 0.02 -0.22 -0.04 0.89 0.71 1xfkA1 GLU 101 H 0.07 0.21 -0.07 -0.55 8.60 8.26 1xfkA1 GLU 101 HA 0.15 0.06 0.31 -0.75 4.29 4.06 1xfkA1 GLU 101 HB2 0.07 -0.01 0.05 -0.04 2.09 2.16 1xfkA1 GLU 101 HB3 0.10 0.10 -0.03 -0.04 1.99 2.13 1xfkA1 GLU 101 HG2 0.07 0.11 0.03 -0.04 2.34 2.51 1xfkA1 GLU 101 HG3 0.09 -0.02 0.02 -0.04 2.34 2.39 1xfkA1 GLN 102 H 0.06 0.11 -0.28 -0.55 8.47 7.82 1xfkA1 GLN 102 HA 0.04 0.12 0.45 -0.75 4.36 4.22 1xfkA1 GLN 102 HB2 0.04 0.03 0.11 -0.04 2.15 2.29 1xfkA1 GLN 102 HB3 0.03 0.05 0.00 -0.04 2.02 2.07 1xfkA1 GLN 102 HG2 0.04 -0.07 -0.00 -0.04 2.40 2.33 1xfkA1 GLN 102 HG3 0.03 0.03 0.03 -0.04 2.39 2.43 1xfkA1 GLN 102 HE21 0.03 0.06 -0.02 -0.04 6.97 7.00 1xfkA1 GLN 102 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.62 1xfkA1 ALA 103 H 0.09 0.43 -0.13 -0.55 8.40 8.23 1xfkA1 ALA 103 HA 0.11 0.08 0.35 -0.75 4.34 4.13 1xfkA1 ALA 103 HB3 0.13 0.00 0.00 -0.04 1.41 1.50 1xfkA1 GLN 104 H 0.16 0.53 -0.19 -0.55 8.47 8.43 1xfkA1 GLN 104 HA -0.11 -0.03 0.36 -0.75 4.36 3.83 1xfkA1 GLN 104 HB2 0.11 0.17 0.05 -0.04 2.15 2.44 1xfkA1 GLN 104 HB3 -0.08 -0.01 -0.13 -0.04 2.02 1.76 1xfkA1 GLN 104 HG2 0.13 -0.06 -0.10 -0.04 2.40 2.34 1xfkA1 GLN 104 HG3 0.27 0.11 -0.08 -0.04 2.39 2.65 1xfkA1 GLN 104 HE21 0.20 -0.04 -0.06 -0.04 6.97 7.03 1xfkA1 GLN 104 HE22 0.21 0.35 0.01 -0.04 7.69 8.22 1xfkA1 GLN 105 H 0.01 0.41 -0.20 -0.55 8.47 8.14 1xfkA1 GLN 105 HA -0.16 0.08 0.48 -0.75 4.36 4.00 1xfkA1 GLN 105 HB2 -0.04 0.01 0.08 -0.04 2.15 2.16 1xfkA1 GLN 105 HB3 -0.01 0.05 0.13 -0.04 2.02 2.16 1xfkA1 GLN 105 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.31 1xfkA1 GLN 105 HG3 -0.04 0.01 -0.18 -0.04 2.39 2.13 1xfkA1 GLN 105 HE21 -0.20 0.04 -0.05 -0.04 6.97 6.73 1xfkA1 GLN 105 HE22 -0.12 -0.03 -0.02 -0.04 7.69 7.48 1xfkA1 GLU 106 H 0.01 0.59 -0.09 -0.55 8.60 8.57 1xfkA1 GLU 106 HA -0.01 0.05 0.37 -0.75 4.29 3.95 1xfkA1 GLU 106 HB2 0.03 0.08 0.12 -0.04 2.09 2.29 1xfkA1 GLU 106 HB3 0.07 0.03 0.08 -0.04 1.99 2.13 1xfkA1 GLU 106 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 1xfkA1 GLU 106 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1xfkA1 CYS 107 H -0.00 0.43 -0.32 -0.55 8.50 8.06 1xfkA1 CYS 107 HA -0.01 0.04 0.44 -0.75 4.58 4.31 1xfkA1 CYS 107 HB2 0.02 -0.01 0.07 -0.04 2.97 3.01 1xfkA1 CYS 107 HB3 -0.30 0.09 0.10 -0.04 2.97 2.82 1xfkA1 ALA 108 H -0.17 0.45 -0.12 -0.55 8.40 8.02 1xfkA1 ALA 108 HA -0.22 0.02 0.40 -0.75 4.34 3.79 1xfkA1 ALA 108 HB3 -0.27 0.03 0.10 -0.04 1.41 1.23 1xfkA1 GLN 109 H -0.09 0.48 -0.42 -0.55 8.47 7.90 1xfkA1 GLN 109 HA -0.07 0.04 0.37 -0.75 4.36 3.95 1xfkA1 GLN 109 HB2 -0.04 0.24 0.17 -0.04 2.15 2.48 1xfkA1 GLN 109 HB3 -0.03 -0.04 -0.03 -0.04 2.02 1.87 1xfkA1 GLN 109 HG2 -0.05 0.14 -0.03 -0.04 2.40 2.42 1xfkA1 GLN 109 HG3 -0.03 -0.08 -0.02 -0.04 2.39 2.22 1xfkA1 GLN 109 HE21 -0.04 0.03 -0.05 -0.04 6.97 6.86 1xfkA1 GLN 109 HE22 -0.06 -0.03 -0.07 -0.04 7.69 7.49 1xfkA1 VAL 110 H -0.05 0.34 -0.16 -0.55 8.24 7.82 1xfkA1 VAL 110 HA -0.03 0.02 0.44 -0.75 4.13 3.80 1xfkA1 VAL 110 HB -0.03 0.08 0.12 -0.04 2.12 2.25 1xfkA1 VAL 110 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 1xfkA1 VAL 110 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 1xfkA1 ILE 111 H -0.09 0.43 -0.12 -0.55 8.25 7.92 1xfkA1 ILE 111 HA -0.09 0.01 0.31 -0.75 4.18 3.65 1xfkA1 ILE 111 HB -0.17 0.09 0.15 -0.04 1.89 1.92 1xfkA1 ILE 111 HG12 -0.10 -0.03 -0.08 -0.04 1.49 1.24 1xfkA1 ILE 111 HG13 -0.11 0.17 -0.02 -0.04 1.21 1.21 1xfkA1 ILE 111 HG23 -0.20 0.03 -0.20 -0.04 0.93 0.52 1xfkA1 ILE 111 HD13 -0.18 -0.01 -0.18 -0.04 0.88 0.46 1xfkA1 GLN 112 H -0.11 0.55 -0.13 -0.55 8.47 8.23 1xfkA1 GLN 112 HA -0.10 0.10 0.36 -0.75 4.36 3.96 1xfkA1 GLN 112 HB2 -0.10 0.02 0.12 -0.04 2.15 2.14 1xfkA1 GLN 112 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 1xfkA1 GLN 112 HG2 -0.02 0.04 -0.18 -0.04 2.40 2.20 1xfkA1 GLN 112 HG3 -0.05 -0.02 -0.24 -0.04 2.39 2.04 1xfkA1 GLN 112 HE21 -0.03 -0.07 -0.05 -0.04 6.97 6.78 1xfkA1 GLN 112 HE22 -0.03 0.06 -0.09 -0.04 7.69 7.59 1xfkA1 GLN 113 H -0.04 0.33 -0.25 -0.55 8.47 7.96 1xfkA1 GLN 113 HA 0.01 0.06 0.45 -0.75 4.36 4.13 1xfkA1 GLN 113 HB2 -0.01 0.04 0.09 -0.04 2.15 2.23 1xfkA1 GLN 113 HB3 0.02 -0.04 -0.04 -0.04 2.02 1.93 1xfkA1 GLN 113 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 1xfkA1 GLN 113 HG3 -0.02 0.23 0.09 -0.04 2.39 2.65 1xfkA1 GLN 113 HE21 -0.01 -0.11 -0.06 -0.04 6.97 6.75 1xfkA1 GLN 113 HE22 -0.02 0.08 -0.11 -0.04 7.69 7.60 1xfkA1 ALA 114 H -0.04 0.38 -0.19 -0.55 8.40 8.00 1xfkA1 ALA 114 HA 0.06 0.04 0.54 -0.75 4.34 4.23 1xfkA1 ALA 114 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 1xfkA1 LEU 115 H -0.16 0.58 0.03 -0.55 8.37 8.26 1xfkA1 LEU 115 HA -0.25 0.30 0.44 -0.75 4.35 4.09 1xfkA1 LEU 115 HB2 -0.42 0.12 0.13 -0.04 1.64 1.43 1xfkA1 LEU 115 HB3 -1.38 -0.01 -0.05 -0.04 1.64 0.15 1xfkA1 LEU 115 HG -0.70 -0.01 0.03 -0.04 1.64 0.93 1xfkA1 LEU 115 HD13 -0.23 0.03 0.10 -0.04 0.93 0.80 1xfkA1 LEU 115 HD23 -0.43 -0.04 -0.15 -0.04 0.89 0.22 1xfkA1 PRO 116 HA -0.08 0.05 0.45 -0.51 4.44 4.35 1xfkA1 PRO 116 HB2 -0.86 0.01 -0.02 -0.04 2.28 1.38 1xfkA1 PRO 116 HB3 -0.21 -0.04 0.09 -0.04 2.02 1.81 1xfkA1 PRO 116 HG2 -0.07 -0.02 0.04 -0.04 2.03 1.94 1xfkA1 PRO 116 HG3 0.10 -0.01 0.02 -0.04 2.03 2.09 1xfkA1 PRO 116 HD2 -0.12 0.34 -0.51 -0.04 3.68 3.35 1xfkA1 PRO 116 HD3 -0.06 0.23 -0.12 -0.04 3.65 3.66 1xfkA1 HIS 117 H -0.22 0.53 -0.20 -0.55 8.41 7.98 1xfkA1 HIS 117 HA -0.01 0.17 0.94 -0.75 4.63 4.97 1xfkA1 HIS 117 HB2 -0.06 -0.02 -0.05 -0.04 3.26 3.10 1xfkA1 HIS 117 HB3 -0.04 0.02 -0.00 -0.04 3.20 3.14 1xfkA1 HIS 117 HD2 -0.02 0.05 -0.06 -0.04 6.97 6.90 1xfkA1 HIS 117 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 1xfkA1 ALA 118 H -0.03 0.49 0.07 -0.55 8.40 8.37 1xfkA1 ALA 118 HA 0.03 0.15 0.58 -0.75 4.34 4.34 1xfkA1 ALA 118 HB3 0.07 -0.04 -0.13 -0.04 1.41 1.27 1xfkA1 ARG 119 H 0.01 0.17 0.26 -0.55 8.46 8.34 1xfkA1 ARG 119 HA -0.06 0.23 0.80 -0.75 4.34 4.55 1xfkA1 ARG 119 HB2 0.01 -0.13 0.11 -0.04 1.90 1.85 1xfkA1 ARG 119 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 1xfkA1 ARG 119 HG2 0.01 -0.06 0.08 -0.04 1.67 1.65 1xfkA1 ARG 119 HG3 0.03 0.15 0.11 -0.04 1.67 1.91 1xfkA1 ARG 119 HD2 0.02 0.04 0.05 -0.04 3.22 3.29 1xfkA1 ARG 119 HD3 -0.02 0.07 0.28 -0.04 3.22 3.51 1xfkA1 ALA 120 H -0.03 0.33 0.32 -0.55 8.40 8.48 1xfkA1 ALA 120 HA 0.01 0.36 1.13 -0.75 4.34 5.08 1xfkA1 ALA 120 HB3 -0.03 -0.02 -0.14 -0.04 1.41 1.18 1xfkA1 ILE 121 H 0.04 0.55 0.31 -0.55 8.25 8.60 1xfkA1 ILE 121 HA 0.08 0.26 0.99 -0.75 4.18 4.76 1xfkA1 ILE 121 HB 0.06 -0.02 0.15 -0.04 1.89 2.05 1xfkA1 ILE 121 HG12 0.07 0.01 -0.18 -0.04 1.49 1.35 1xfkA1 ILE 121 HG13 0.05 0.05 -0.35 -0.04 1.21 0.91 1xfkA1 ILE 121 HG23 0.09 -0.04 -0.17 -0.04 0.93 0.78 1xfkA1 ILE 121 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.77 1xfkA1 VAL 122 H 0.10 0.75 0.48 -0.55 8.24 9.02 1xfkA1 VAL 122 HA 0.08 0.30 1.03 -0.75 4.13 4.79 1xfkA1 VAL 122 HB 0.07 -0.14 0.09 -0.04 2.12 2.10 1xfkA1 VAL 122 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1xfkA1 VAL 122 HG23 -0.01 0.05 -0.13 -0.04 0.95 0.82 1xfkA1 LEU 123 H 0.12 0.82 0.44 -0.55 8.37 9.20 1xfkA1 LEU 123 HA 0.13 0.08 0.99 -0.75 4.35 4.80 1xfkA1 LEU 123 HB2 0.12 -0.07 0.23 -0.04 1.64 1.88 1xfkA1 LEU 123 HB3 0.12 -0.01 0.08 -0.04 1.64 1.80 1xfkA1 LEU 123 HG 0.12 0.09 -0.10 -0.04 1.64 1.70 1xfkA1 LEU 123 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.93 1xfkA1 LEU 123 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 1xfkA1 GLY 124 H 0.16 0.49 0.31 -0.55 8.43 8.84 1xfkA1 GLY 124 HA2 0.18 0.16 1.39 -0.51 4.01 5.23 1xfkA1 GLY 124 HA3 0.28 -0.12 0.47 -0.51 4.01 4.13 1xfkA1 GLY 125 H 0.15 0.11 0.26 -0.55 8.43 8.40 1xfkA1 GLY 125 HA2 0.02 0.36 0.94 -0.51 4.01 4.83 1xfkA1 GLY 125 HA3 -0.03 0.04 0.42 -0.51 4.01 3.93 1xfkA1 GLY 126 H 0.04 0.33 0.40 -0.55 8.43 8.66 1xfkA1 GLY 126 HA2 0.10 0.11 0.42 -0.51 4.01 4.12 1xfkA1 GLY 126 HA3 0.10 -0.10 0.44 -0.51 4.01 3.94 1xfkA1 HIS 127 H 0.21 0.21 0.21 -0.55 8.41 8.49 1xfkA1 HIS 127 HA 0.15 0.17 0.51 -0.75 4.63 4.71 1xfkA1 HIS 127 HB2 0.12 -0.05 0.17 -0.04 3.26 3.46 1xfkA1 HIS 127 HB3 0.12 0.27 0.13 -0.04 3.20 3.67 1xfkA1 HIS 127 HD2 0.19 -0.14 0.09 -0.04 6.97 7.07 1xfkA1 HIS 127 HE1 0.24 0.11 -0.18 -0.04 7.75 7.88 1xfkA1 GLU 128 H 0.19 -0.09 -0.66 -0.55 8.60 7.49 1xfkA1 GLU 128 HA 0.07 0.24 0.42 -0.75 4.29 4.26 1xfkA1 GLU 128 HB2 0.16 0.11 -0.10 -0.04 2.09 2.22 1xfkA1 GLU 128 HB3 0.10 -0.11 -0.30 -0.04 1.99 1.64 1xfkA1 GLU 128 HG2 0.36 0.20 -0.25 -0.04 2.34 2.60 1xfkA1 GLU 128 HG3 0.24 0.02 -0.19 -0.04 2.34 2.36 1xfkA1 ILE 129 H 0.27 0.34 -0.48 -0.55 8.25 7.83 1xfkA1 ILE 129 HA -0.19 0.04 0.30 -0.75 4.18 3.58 1xfkA1 ILE 129 HB 0.37 0.03 0.06 -0.04 1.89 2.31 1xfkA1 ILE 129 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.29 1xfkA1 ILE 129 HG13 -0.30 -0.02 -0.03 -0.04 1.21 0.82 1xfkA1 ILE 129 HG23 0.26 -0.01 -0.18 -0.04 0.93 0.96 1xfkA1 ILE 129 HD13 0.19 0.01 -0.25 -0.04 0.88 0.79 1xfkA1 ALA 130 H 0.17 0.43 -0.44 -0.55 8.40 8.01 1xfkA1 ALA 130 HA 0.27 0.08 0.27 -0.75 4.34 4.21 1xfkA1 ALA 130 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 1xfkA1 TRP 131 H 0.14 0.26 -0.30 -0.55 7.97 7.52 1xfkA1 TRP 131 HA -0.10 0.15 0.45 -0.75 4.62 4.36 1xfkA1 TRP 131 HB2 -0.18 -0.06 0.07 -0.04 3.23 3.02 1xfkA1 TRP 131 HB3 -0.11 0.04 0.03 -0.04 3.23 3.14 1xfkA1 TRP 131 HD1 -0.09 -0.08 -0.11 -0.04 7.22 6.90 1xfkA1 TRP 131 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.03 1xfkA1 TRP 131 HE3 -0.09 0.01 -0.01 -0.04 7.59 7.46 1xfkA1 TRP 131 HZ2 0.00 0.03 -0.06 -0.04 7.44 7.38 1xfkA1 TRP 131 HZ3 0.01 0.06 -0.15 -0.04 7.13 7.01 1xfkA1 TRP 131 HH2 0.10 0.08 -0.06 -0.04 7.19 7.27 1xfkA1 ALA 132 H -0.10 0.16 -0.27 -0.55 8.40 7.64 1xfkA1 ALA 132 HA -0.42 0.12 0.43 -0.75 4.34 3.72 1xfkA1 ALA 132 HB3 -0.49 -0.00 0.09 -0.04 1.41 0.97 1xfkA1 THR 133 H -0.15 0.47 -0.11 -0.55 8.28 7.94 1xfkA1 THR 133 HA -0.23 0.07 0.28 -0.75 4.39 3.75 1xfkA1 THR 133 HB -0.12 0.02 -0.01 -0.04 4.32 4.16 1xfkA1 THR 133 HG23 -0.34 0.02 -0.24 -0.04 1.22 0.62 1xfkA1 PHE 134 H -0.03 0.51 -0.21 -0.55 8.34 8.05 1xfkA1 PHE 134 HA -0.29 0.08 0.35 -0.75 4.62 4.01 1xfkA1 PHE 134 HB2 0.10 0.02 0.06 -0.04 3.15 3.29 1xfkA1 PHE 134 HB3 -0.06 -0.01 0.06 -0.04 3.06 3.01 1xfkA1 PHE 134 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 1xfkA1 PHE 134 HE2 0.18 0.04 -0.08 -0.04 7.38 7.48 1xfkA1 PHE 134 HZ 0.64 0.10 -0.06 -0.04 7.32 7.95 1xfkA1 GLN 135 H -0.53 0.44 -0.27 -0.55 8.47 7.57 1xfkA1 GLN 135 HA -0.74 0.02 0.37 -0.75 4.36 3.26 1xfkA1 GLN 135 HB2 -0.69 0.10 0.17 -0.04 2.15 1.68 1xfkA1 GLN 135 HB3 -0.54 -0.03 -0.04 -0.04 2.02 1.37 1xfkA1 GLN 135 HG2 -1.19 -0.01 0.01 -0.04 2.40 1.16 1xfkA1 GLN 135 HG3 -2.37 0.10 0.06 -0.04 2.39 0.15 1xfkA1 GLN 135 HE21 -0.14 -0.06 -0.06 -0.04 6.97 6.68 1xfkA1 GLN 135 HE22 -0.32 0.05 -0.04 -0.04 7.69 7.34 1xfkA1 GLY 136 H -0.37 0.50 -0.17 -0.55 8.43 7.85 1xfkA1 GLY 136 HA2 -0.23 0.08 0.40 -0.51 4.01 3.75 1xfkA1 GLY 136 HA3 -0.25 0.01 0.32 -0.51 4.01 3.57 1xfkA1 LEU 137 H -0.38 0.46 -0.24 -0.55 8.37 7.65 1xfkA1 LEU 137 HA -0.41 0.08 0.37 -0.75 4.35 3.64 1xfkA1 LEU 137 HB2 -0.33 -0.02 0.03 -0.04 1.64 1.28 1xfkA1 LEU 137 HB3 -0.45 0.04 0.12 -0.04 1.64 1.31 1xfkA1 LEU 137 HG -0.16 0.00 -0.28 -0.04 1.64 1.17 1xfkA1 LEU 137 HD13 -0.45 0.01 -0.02 -0.04 0.93 0.43 1xfkA1 LEU 137 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.79 1xfkA1 ALA 138 H -0.56 0.76 -0.01 -0.55 8.40 8.05 1xfkA1 ALA 138 HA 0.25 0.04 0.42 -0.75 4.34 4.30 1xfkA1 ALA 138 HB3 -0.40 -0.01 0.06 -0.04 1.41 1.02 1xfkA1 GLN 139 H -0.21 0.78 -0.03 -0.55 8.47 8.47 1xfkA1 GLN 139 HA 0.03 -0.03 0.39 -0.75 4.36 4.00 1xfkA1 GLN 139 HB2 -0.14 0.14 0.09 -0.04 2.15 2.20 1xfkA1 GLN 139 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.87 1xfkA1 GLN 139 HG2 -0.04 -0.05 0.00 -0.04 2.40 2.28 1xfkA1 GLN 139 HG3 -0.16 -0.00 0.04 -0.04 2.39 2.23 1xfkA1 GLN 139 HE21 -0.12 -0.09 -0.16 -0.04 6.97 6.55 1xfkA1 GLN 139 HE22 -0.10 0.07 -0.11 -0.04 7.69 7.52 1xfkA1 HIS 140 H -0.11 0.40 -0.42 -0.55 8.41 7.73 1xfkA1 HIS 140 HA -0.15 0.03 0.44 -0.75 4.63 4.20 1xfkA1 HIS 140 HB2 -0.28 0.01 0.13 -0.04 3.26 3.08 1xfkA1 HIS 140 HB3 -0.51 0.16 0.19 -0.04 3.20 3.00 1xfkA1 HIS 140 HD2 -1.26 -0.01 -0.12 -0.04 6.97 5.53 1xfkA1 HIS 140 HE1 -0.17 0.03 -0.19 -0.04 7.75 7.38 1xfkA1 PHE 141 H -0.16 0.42 -0.12 -0.55 8.34 7.93 1xfkA1 PHE 141 HA -0.28 0.01 0.39 -0.75 4.62 3.99 1xfkA1 PHE 141 HB2 -0.01 0.10 0.20 -0.04 3.15 3.41 1xfkA1 PHE 141 HB3 -0.15 0.09 0.03 -0.04 3.06 2.99 1xfkA1 PHE 141 HD2 -0.24 -0.04 -0.05 -0.04 7.28 6.91 1xfkA1 PHE 141 HE2 -0.50 -0.03 -0.09 -0.04 7.38 6.72 1xfkA1 PHE 141 HZ -1.14 0.00 -0.05 -0.04 7.32 6.09 1xfkA1 LEU 142 H 0.23 0.51 -0.06 -0.55 8.37 8.51 1xfkA1 LEU 142 HA 0.19 0.09 0.36 -0.75 4.35 4.24 1xfkA1 LEU 142 HB2 0.12 0.04 0.13 -0.04 1.64 1.88 1xfkA1 LEU 142 HB3 0.11 -0.07 -0.00 -0.04 1.64 1.64 1xfkA1 LEU 142 HG 0.46 0.14 0.03 -0.04 1.64 2.23 1xfkA1 LEU 142 HD13 0.14 -0.04 -0.05 -0.04 0.93 0.94 1xfkA1 LEU 142 HD23 0.28 0.01 0.02 -0.04 0.89 1.15 1xfkA1 ALA 143 H -0.01 0.56 -0.21 -0.55 8.40 8.19 1xfkA1 ALA 143 HA -0.01 -0.04 0.41 -0.75 4.34 3.95 1xfkA1 ALA 143 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 1xfkA1 THR 144 H -0.10 0.35 -0.54 -0.55 8.28 7.45 1xfkA1 THR 144 HA -0.07 0.19 1.06 -0.75 4.39 4.81 1xfkA1 THR 144 HB -0.13 -0.07 0.18 -0.04 4.32 4.27 1xfkA1 THR 144 HG23 -0.28 0.01 -0.09 -0.04 1.22 0.82 1xfkA1 GLY 145 H 0.00 0.39 -0.18 -0.55 8.43 8.10 1xfkA1 GLY 145 HA2 0.02 -0.02 0.28 -0.51 4.01 3.79 1xfkA1 GLY 145 HA3 0.01 0.06 0.48 -0.51 4.01 4.05 1xfkA1 VAL 146 H 0.03 0.42 -0.21 -0.55 8.24 7.93 1xfkA1 VAL 146 HA -0.03 0.02 0.56 -0.75 4.13 3.93 1xfkA1 VAL 146 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1xfkA1 VAL 146 HG13 -0.40 -0.02 -0.11 -0.04 0.97 0.39 1xfkA1 VAL 146 HG23 0.13 0.03 -0.04 -0.04 0.95 1.02 1xfkA1 LYS 147 H -0.01 0.20 0.12 -0.55 8.42 8.18 1xfkA1 LYS 147 HA 0.13 0.11 0.35 -0.75 4.32 4.16 1xfkA1 LYS 147 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 1xfkA1 LYS 147 HB3 0.08 0.01 -0.04 -0.04 1.79 1.80 1xfkA1 LYS 147 HG2 0.07 -0.00 -0.02 -0.04 1.46 1.46 1xfkA1 LYS 147 HG3 0.03 0.18 0.04 -0.04 1.46 1.66 1xfkA1 LYS 147 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1xfkA1 LYS 147 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1xfkA1 LYS 147 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1xfkA1 LYS 147 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 1xfkA1 GLN 148 H -0.11 0.04 -0.16 -0.55 8.47 7.68 1xfkA1 GLN 148 HA -0.40 0.27 0.76 -0.75 4.36 4.24 1xfkA1 GLN 148 HB2 0.03 -0.07 -0.13 -0.04 2.15 1.94 1xfkA1 GLN 148 HB3 -0.07 -0.07 0.18 -0.04 2.02 2.02 1xfkA1 GLN 148 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 1xfkA1 GLN 148 HG3 0.33 0.14 -0.03 -0.04 2.39 2.79 1xfkA1 GLN 148 HE21 0.07 -0.10 0.04 -0.04 6.97 6.94 1xfkA1 GLN 148 HE22 0.10 -0.05 0.08 -0.04 7.69 7.78 1xfkA1 PRO 149 HA -0.32 0.01 0.44 -0.51 4.44 4.06 1xfkA1 PRO 149 HB2 -0.89 -0.00 -0.13 -0.04 2.28 1.21 1xfkA1 PRO 149 HB3 -1.19 0.04 -0.02 -0.04 2.02 0.82 1xfkA1 PRO 149 HG2 -1.73 -0.03 0.02 -0.04 2.03 0.25 1xfkA1 PRO 149 HG3 -1.29 0.06 -0.03 -0.04 2.03 0.73 1xfkA1 PRO 149 HD2 -1.95 0.19 -0.10 -0.04 3.68 1.79 1xfkA1 PRO 149 HD3 -0.66 0.27 -0.40 -0.04 3.65 2.82 1xfkA1 ARG 150 H -0.17 0.15 0.17 -0.55 8.46 8.05 1xfkA1 ARG 150 HA -0.09 0.16 0.82 -0.75 4.34 4.47 1xfkA1 ARG 150 HB2 -0.18 -0.19 0.32 -0.04 1.90 1.82 1xfkA1 ARG 150 HB3 -0.19 0.19 0.22 -0.04 1.80 1.98 1xfkA1 ARG 150 HG2 -0.12 0.03 0.01 -0.04 1.67 1.55 1xfkA1 ARG 150 HG3 -0.15 0.02 0.07 -0.04 1.67 1.56 1xfkA1 ARG 150 HD2 -0.17 0.13 0.04 -0.04 3.22 3.18 1xfkA1 ARG 150 HD3 -0.11 -0.04 0.01 -0.04 3.22 3.04 1xfkA1 ILE 151 H 0.09 0.31 0.08 -0.55 8.25 8.17 1xfkA1 ILE 151 HA 0.24 0.20 0.87 -0.75 4.18 4.73 1xfkA1 ILE 151 HB 0.42 0.01 0.06 -0.04 1.89 2.34 1xfkA1 ILE 151 HG12 0.23 0.03 -0.20 -0.04 1.49 1.51 1xfkA1 ILE 151 HG13 -0.04 -0.04 -0.39 -0.04 1.21 0.71 1xfkA1 ILE 151 HG23 0.50 -0.02 -0.34 -0.04 0.93 1.03 1xfkA1 ILE 151 HD13 0.26 0.00 -0.12 -0.04 0.88 0.99 1xfkA1 GLY 152 H 0.26 0.87 0.37 -0.55 8.43 9.39 1xfkA1 GLY 152 HA2 0.33 0.20 0.85 -0.51 4.01 4.88 1xfkA1 GLY 152 HA3 0.33 0.04 0.31 -0.51 4.01 4.17 1xfkA1 ILE 153 H 0.41 0.86 0.35 -0.55 8.25 9.32 1xfkA1 ILE 153 HA 0.28 0.20 0.96 -0.75 4.18 4.87 1xfkA1 ILE 153 HB 0.29 -0.02 0.23 -0.04 1.89 2.35 1xfkA1 ILE 153 HG12 0.69 -0.04 -0.11 -0.04 1.49 1.99 1xfkA1 ILE 153 HG13 0.43 0.08 -0.24 -0.04 1.21 1.44 1xfkA1 ILE 153 HG23 0.19 -0.04 -0.14 -0.04 0.93 0.91 1xfkA1 ILE 153 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 1xfkA1 ILE 154 H 0.08 0.65 0.32 -0.55 8.25 8.75 1xfkA1 ILE 154 HA -0.26 0.18 1.12 -0.75 4.18 4.47 1xfkA1 ILE 154 HB 0.13 -0.03 0.15 -0.04 1.89 2.09 1xfkA1 ILE 154 HG12 -0.26 0.02 -0.20 -0.04 1.49 1.01 1xfkA1 ILE 154 HG13 0.27 0.02 -0.38 -0.04 1.21 1.08 1xfkA1 ILE 154 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1xfkA1 ILE 154 HD13 0.26 0.01 -0.11 -0.04 0.88 1.00 1xfkA1 ASN 155 H -0.39 0.87 0.39 -0.55 8.53 8.85 1xfkA1 ASN 155 HA 0.01 0.39 1.16 -0.75 4.76 5.57 1xfkA1 ASN 155 HB2 -0.20 -0.03 -0.07 -0.04 2.88 2.55 1xfkA1 ASN 155 HB3 -0.31 0.07 0.16 -0.04 2.79 2.66 1xfkA1 ASN 155 HD21 0.04 -0.10 -0.18 -0.04 7.03 6.75 1xfkA1 ASN 155 HD22 -0.33 0.08 -0.11 -0.04 7.74 7.34 1xfkA1 PHE 156 H 0.23 0.55 0.39 -0.55 8.34 8.96 1xfkA1 PHE 156 HA -0.23 0.30 0.86 -0.75 4.62 4.80 1xfkA1 PHE 156 HB2 0.01 -0.09 0.30 -0.04 3.15 3.34 1xfkA1 PHE 156 HB3 -0.22 -0.01 0.07 -0.04 3.06 2.87 1xfkA1 PHE 156 HD2 -0.16 0.05 -0.06 -0.04 7.28 7.06 1xfkA1 PHE 156 HE2 -0.17 0.02 -0.12 -0.04 7.38 7.08 1xfkA1 PHE 156 HZ -0.06 0.04 -0.21 -0.04 7.32 7.05 1xfkA1 ASP 157 H -0.20 0.64 0.11 -0.55 8.40 8.40 1xfkA1 ASP 157 HA 0.00 -0.00 0.69 -0.75 4.63 4.56 1xfkA1 ASP 157 HB2 0.10 -0.00 -0.50 -0.04 2.71 2.27 1xfkA1 ASP 157 HB3 -0.08 0.22 -0.18 -0.04 2.70 2.62 1xfkA1 ALA 158 H 0.00 0.10 -0.02 -0.55 8.40 7.94 1xfkA1 ALA 158 HA -0.23 0.37 0.59 -0.75 4.34 4.31 1xfkA1 ALA 158 HB3 -0.19 0.02 0.11 -0.04 1.41 1.31 1xfkA1 HIS 159 H 0.05 0.03 -0.24 -0.55 8.41 7.70 1xfkA1 HIS 159 HA -0.20 0.22 0.85 -0.75 4.63 4.75 1xfkA1 HIS 159 HB2 0.04 -0.01 -0.05 -0.04 3.26 3.21 1xfkA1 HIS 159 HB3 0.01 -0.09 0.01 -0.04 3.20 3.09 1xfkA1 HIS 159 HD2 -0.00 0.14 0.02 -0.04 6.97 7.08 1xfkA1 HIS 159 HE1 -0.00 0.09 -0.03 -0.04 7.75 7.77 1xfkA1 PHE 160 H -0.03 0.14 0.04 -0.55 8.34 7.95 1xfkA1 PHE 160 HA -0.11 0.18 0.28 -0.75 4.62 4.22 1xfkA1 PHE 160 HB2 -0.13 -0.13 0.04 -0.04 3.15 2.89 1xfkA1 PHE 160 HB3 -0.03 0.07 -0.15 -0.04 3.06 2.91 1xfkA1 PHE 160 HD2 -0.38 -0.02 -0.12 -0.04 7.28 6.72 1xfkA1 PHE 160 HE2 -1.58 0.03 -0.17 -0.04 7.38 5.62 1xfkA1 PHE 160 HZ -1.97 0.04 -0.12 -0.04 7.32 5.22 1xfkA1 ASP 161 H 0.21 -0.00 -0.15 -0.55 8.40 7.91 1xfkA1 ASP 161 HA 0.14 0.05 0.30 -0.75 4.63 4.37 1xfkA1 ASP 161 HB2 0.39 0.24 -0.30 -0.04 2.71 3.01 1xfkA1 ASP 161 HB3 0.20 -0.10 0.05 -0.04 2.70 2.81 1xfkA1 LEU 162 H 0.15 -0.02 -0.25 -0.55 8.37 7.70 1xfkA1 LEU 162 HA 0.10 0.07 0.59 -0.75 4.35 4.36 1xfkA1 LEU 162 HB2 0.01 -0.11 -0.11 -0.04 1.64 1.39 1xfkA1 LEU 162 HB3 -0.01 0.04 0.04 -0.04 1.64 1.68 1xfkA1 LEU 162 HG 0.28 0.10 -0.35 -0.04 1.64 1.63 1xfkA1 LEU 162 HD13 -0.07 0.02 -0.16 -0.04 0.93 0.67 1xfkA1 LEU 162 HD23 0.13 -0.01 -0.29 -0.04 0.89 0.68 1xfkA1 ARG 163 H 0.06 0.53 -0.08 -0.55 8.46 8.42 1xfkA1 ARG 163 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1xfkA1 ARG 163 HB2 0.03 0.01 -0.40 -0.04 1.90 1.50 1xfkA1 ARG 163 HB3 0.02 0.11 -0.14 -0.04 1.80 1.76 1xfkA1 ARG 163 HG2 0.03 -0.00 0.01 -0.04 1.67 1.67 1xfkA1 ARG 163 HG3 0.05 -0.11 0.04 -0.04 1.67 1.61 1xfkA1 ARG 163 HD2 0.02 -0.15 -0.03 -0.04 3.22 3.02 1xfkA1 ARG 163 HD3 0.02 0.08 -0.05 -0.04 3.22 3.23 1xfkA1 THR 164 H -0.01 0.08 0.08 -0.55 8.28 7.88 1xfkA1 THR 164 HA -0.08 0.12 0.46 -0.75 4.39 4.14 1xfkA1 THR 164 HB -0.16 0.02 -0.11 -0.04 4.32 4.03 1xfkA1 THR 164 HG23 -0.06 0.02 0.00 -0.04 1.22 1.14 1xfkA1 PHE 165 H -0.50 0.15 0.08 -0.55 8.34 7.52 1xfkA1 PHE 165 HA -0.10 0.22 0.56 -0.75 4.62 4.55 1xfkA1 PHE 165 HB2 -0.16 -0.04 -0.19 -0.04 3.15 2.71 1xfkA1 PHE 165 HB3 -0.18 -0.05 -0.20 -0.04 3.06 2.58 1xfkA1 PHE 165 HD2 -0.22 0.04 -0.13 -0.04 7.28 6.93 1xfkA1 PHE 165 HE2 -0.39 0.06 -0.19 -0.04 7.38 6.82 1xfkA1 PHE 165 HZ -0.79 0.07 -0.05 -0.04 7.32 6.52 1xfkA1 GLU 166 H -0.71 0.07 -0.08 -0.55 8.60 7.34 1xfkA1 GLU 166 HA -0.17 0.23 0.71 -0.75 4.29 4.31 1xfkA1 GLU 166 HB2 -0.29 0.05 -0.13 -0.04 2.09 1.67 1xfkA1 GLU 166 HB3 -0.69 -0.03 0.09 -0.04 1.99 1.30 1xfkA1 GLU 166 HG2 -0.13 0.02 -0.05 -0.04 2.34 2.14 1xfkA1 GLU 166 HG3 -0.17 -0.03 -0.22 -0.04 2.34 1.88 1xfkA1 SER 167 H -0.11 0.34 0.11 -0.55 8.46 8.26 1xfkA1 SER 167 HA -0.11 0.20 0.89 -0.75 4.49 4.71 1xfkA1 SER 167 HB2 -0.11 0.04 -0.16 -0.04 3.95 3.68 1xfkA1 SER 167 HB3 -0.07 0.08 0.03 -0.04 3.93 3.93 1xfkA1 GLU 168 H -0.06 0.21 0.09 -0.55 8.60 8.30 1xfkA1 GLU 168 HA -0.03 0.21 0.73 -0.75 4.29 4.44 1xfkA1 GLU 168 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1xfkA1 GLU 168 HB3 -0.02 0.04 0.19 -0.04 1.99 2.16 1xfkA1 GLU 168 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.29 1xfkA1 GLU 168 HG3 -0.04 -0.05 -0.11 -0.04 2.34 2.09 1xfkA1 LEU 169 H -0.04 -0.08 -0.48 -0.55 8.37 7.23 1xfkA1 LEU 169 HA -0.02 0.24 0.84 -0.75 4.35 4.66 1xfkA1 LEU 169 HB2 -0.03 -0.06 -0.08 -0.04 1.64 1.43 1xfkA1 LEU 169 HB3 -0.03 -0.02 -0.07 -0.04 1.64 1.48 1xfkA1 LEU 169 HG -0.02 0.05 0.05 -0.04 1.64 1.68 1xfkA1 LEU 169 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 1xfkA1 LEU 169 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1xfkA1 ALA 170 H -0.03 0.12 0.01 -0.55 8.40 7.95 1xfkA1 ALA 170 HA -0.01 0.18 0.46 -0.75 4.34 4.21 1xfkA1 ALA 170 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.28 1xfkA1 PRO 171 HA -0.02 0.16 0.66 -0.51 4.44 4.73 1xfkA1 PRO 171 HB2 -0.00 0.03 0.16 -0.04 2.28 2.42 1xfkA1 PRO 171 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1xfkA1 PRO 171 HG2 -0.01 0.02 0.15 -0.04 2.03 2.15 1xfkA1 PRO 171 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1xfkA1 PRO 171 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1xfkA1 PRO 171 HD3 -0.01 0.14 0.09 -0.04 3.65 3.84 1xfkA1 VAL 172 H -0.03 0.27 0.14 -0.55 8.24 8.06 1xfkA1 VAL 172 HA -0.01 0.18 0.80 -0.75 4.13 4.35 1xfkA1 VAL 172 HB -0.01 0.09 0.01 -0.04 2.12 2.17 1xfkA1 VAL 172 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 1xfkA1 VAL 172 HG23 -0.07 0.04 -0.49 -0.04 0.95 0.39 1xfkA1 ARG 173 H 0.01 0.23 0.19 -0.55 8.46 8.34 1xfkA1 ARG 173 HA 0.04 0.31 0.74 -0.75 4.34 4.67 1xfkA1 ARG 173 HB2 0.02 -0.05 -0.02 -0.04 1.90 1.81 1xfkA1 ARG 173 HB3 0.02 -0.02 0.15 -0.04 1.80 1.91 1xfkA1 ARG 173 HG2 0.02 0.13 -0.01 -0.04 1.67 1.77 1xfkA1 ARG 173 HG3 0.01 -0.03 -0.57 -0.04 1.67 1.04 1xfkA1 ARG 173 HD2 0.02 -0.05 0.02 -0.04 3.22 3.16 1xfkA1 ARG 173 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1xfkA1 PRO 174 HA -0.06 0.01 0.42 -0.51 4.44 4.30 1xfkA1 PRO 174 HB2 -0.05 -0.08 0.02 -0.04 2.28 2.13 1xfkA1 PRO 174 HB3 -0.27 0.02 0.04 -0.04 2.02 1.77 1xfkA1 PRO 174 HG2 -0.07 0.04 0.05 -0.04 2.03 2.02 1xfkA1 PRO 174 HG3 -0.12 0.07 0.02 -0.04 2.03 1.96 1xfkA1 PRO 174 HD2 0.02 0.04 0.22 -0.04 3.68 3.93 1xfkA1 PRO 174 HD3 0.08 0.29 0.22 -0.04 3.65 4.20 1xfkA1 SER 175 H -0.06 0.11 0.15 -0.55 8.46 8.12 1xfkA1 SER 175 HA 0.02 0.08 0.56 -0.75 4.49 4.38 1xfkA1 SER 175 HB2 0.01 0.08 0.21 -0.04 3.95 4.21 1xfkA1 SER 175 HB3 0.01 0.31 -0.28 -0.04 3.93 3.93 1xfkA1 SER 176 H 0.02 0.56 0.06 -0.55 8.46 8.56 1xfkA1 SER 176 HA 0.06 0.02 0.33 -0.75 4.49 4.15 1xfkA1 SER 176 HB2 0.09 -0.17 0.06 -0.04 3.95 3.90 1xfkA1 SER 176 HB3 0.06 -0.20 -0.33 -0.04 3.93 3.42 1xfkA1 GLY 177 H 0.01 0.08 -0.30 -0.55 8.43 7.67 1xfkA1 GLY 177 HA2 0.04 0.18 0.74 -0.51 4.01 4.46 1xfkA1 GLY 177 HA3 0.02 0.09 0.25 -0.51 4.01 3.85 1xfkA1 THR 178 H -0.05 0.12 -0.33 -0.55 8.28 7.47 1xfkA1 THR 178 HA -0.01 0.23 0.77 -0.75 4.39 4.63 1xfkA1 THR 178 HB -0.01 0.09 -0.08 -0.04 4.32 4.28 1xfkA1 THR 178 HG23 0.03 0.00 -0.45 -0.04 1.22 0.76 1xfkA1 PRO 179 HA -0.37 0.02 0.33 -0.51 4.44 3.91 1xfkA1 PRO 179 HB2 -1.07 0.12 -0.03 -0.04 2.28 1.27 1xfkA1 PRO 179 HB3 -0.30 -0.13 0.02 -0.04 2.02 1.57 1xfkA1 PRO 179 HG2 -0.23 0.18 -0.07 -0.04 2.03 1.87 1xfkA1 PRO 179 HG3 -0.11 -0.03 0.07 -0.04 2.03 1.91 1xfkA1 PRO 179 HD2 -0.11 0.31 -0.24 -0.04 3.68 3.59 1xfkA1 PRO 179 HD3 -0.08 -0.37 -0.42 -0.04 3.65 2.74 1xfkA1 PHE 180 H -0.26 0.43 -0.16 -0.55 8.34 7.80 1xfkA1 PHE 180 HA -0.11 0.07 0.45 -0.75 4.62 4.27 1xfkA1 PHE 180 HB2 -0.16 0.16 -0.12 -0.04 3.15 3.00 1xfkA1 PHE 180 HB3 -0.53 0.03 -0.02 -0.04 3.06 2.50 1xfkA1 PHE 180 HD2 -0.19 0.12 -0.04 -0.04 7.28 7.13 1xfkA1 PHE 180 HE2 -0.25 -0.02 -0.11 -0.04 7.38 6.96 1xfkA1 PHE 180 HZ -0.10 -0.06 -0.10 -0.04 7.32 7.02 1xfkA1 ASN 181 H -0.07 0.31 -0.24 -0.55 8.53 7.98 1xfkA1 ASN 181 HA -0.03 0.13 0.49 -0.75 4.76 4.60 1xfkA1 ASN 181 HB2 0.04 -0.03 -0.15 -0.04 2.88 2.69 1xfkA1 ASN 181 HB3 0.07 0.07 0.04 -0.04 2.79 2.93 1xfkA1 ASN 181 HD21 0.00 -0.08 -0.10 -0.04 7.03 6.81 1xfkA1 ASN 181 HD22 0.02 0.30 -0.34 -0.04 7.74 7.68 1xfkA1 GLN 182 H -0.43 0.44 -0.11 -0.55 8.47 7.82 1xfkA1 GLN 182 HA -0.78 0.02 0.36 -0.75 4.36 3.21 1xfkA1 GLN 182 HB2 -1.11 0.18 0.10 -0.04 2.15 1.28 1xfkA1 GLN 182 HB3 -2.09 -0.00 -0.03 -0.04 2.02 -0.13 1xfkA1 GLN 182 HG2 -2.61 -0.00 -0.03 -0.04 2.40 -0.28 1xfkA1 GLN 182 HG3 -1.17 0.10 -0.05 -0.04 2.39 1.23 1xfkA1 GLN 182 HE21 -0.93 -0.07 -0.04 -0.04 6.97 5.89 1xfkA1 GLN 182 HE22 -1.48 0.08 -0.04 -0.04 7.69 6.21 1xfkA1 ILE 183 H -0.25 0.34 -0.26 -0.55 8.25 7.52 1xfkA1 ILE 183 HA 0.17 0.04 0.39 -0.75 4.18 4.02 1xfkA1 ILE 183 HB 0.06 0.06 0.08 -0.04 1.89 2.05 1xfkA1 ILE 183 HG12 0.10 -0.03 -0.04 -0.04 1.49 1.48 1xfkA1 ILE 183 HG13 0.02 0.22 -0.00 -0.04 1.21 1.41 1xfkA1 ILE 183 HG23 -0.58 0.01 -0.16 -0.04 0.93 0.16 1xfkA1 ILE 183 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 1xfkA1 HIS 184 H -0.23 0.38 -0.29 -0.55 8.41 7.73 1xfkA1 HIS 184 HA -0.57 0.06 0.38 -0.75 4.63 3.74 1xfkA1 HIS 184 HB2 -1.90 0.03 0.12 -0.04 3.26 1.48 1xfkA1 HIS 184 HB3 -0.42 0.09 0.19 -0.04 3.20 3.02 1xfkA1 HIS 184 HD2 -0.19 0.03 0.07 -0.04 6.97 6.84 1xfkA1 HIS 184 HE1 -0.10 -0.03 -0.05 -0.04 7.75 7.53 1xfkA1 HIS 185 H 0.08 0.50 -0.18 -0.55 8.41 8.27 1xfkA1 HIS 185 HA -0.24 0.01 0.37 -0.75 4.63 4.02 1xfkA1 HIS 185 HB2 0.00 0.05 0.17 -0.04 3.26 3.44 1xfkA1 HIS 185 HB3 0.04 -0.01 -0.06 -0.04 3.20 3.13 1xfkA1 HIS 185 HD2 0.07 -0.00 -0.02 -0.04 6.97 6.97 1xfkA1 HIS 185 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 1xfkA1 PHE 186 H 0.22 0.52 -0.19 -0.55 8.34 8.34 1xfkA1 PHE 186 HA 0.06 -0.02 0.36 -0.75 4.62 4.27 1xfkA1 PHE 186 HB2 0.47 -0.05 0.09 -0.04 3.15 3.62 1xfkA1 PHE 186 HB3 0.35 0.14 0.14 -0.04 3.06 3.65 1xfkA1 PHE 186 HD2 0.29 0.01 -0.17 -0.04 7.28 7.36 1xfkA1 PHE 186 HE2 -0.40 0.02 -0.07 -0.04 7.38 6.89 1xfkA1 PHE 186 HZ -0.19 0.04 -0.09 -0.04 7.32 7.04 1xfkA1 CYS 187 H 0.27 0.56 -0.14 -0.55 8.50 8.65 1xfkA1 CYS 187 HA 0.17 -0.02 0.34 -0.75 4.58 4.31 1xfkA1 CYS 187 HB2 0.22 0.05 0.10 -0.04 2.97 3.31 1xfkA1 CYS 187 HB3 0.38 0.19 -0.29 -0.04 2.97 3.22 1xfkA1 GLN 188 H -0.21 0.61 -0.10 -0.55 8.47 8.22 1xfkA1 GLN 188 HA -0.08 0.04 0.39 -0.75 4.36 3.96 1xfkA1 GLN 188 HB2 -0.33 0.14 0.19 -0.04 2.15 2.10 1xfkA1 GLN 188 HB3 -0.21 -0.07 0.00 -0.04 2.02 1.71 1xfkA1 GLN 188 HG2 -0.82 0.17 0.05 -0.04 2.40 1.76 1xfkA1 GLN 188 HG3 -0.59 -0.11 -0.01 -0.04 2.39 1.63 1xfkA1 GLN 188 HE21 0.07 -0.01 0.00 -0.04 6.97 7.00 1xfkA1 GLN 188 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1xfkA1 GLN 189 H -0.22 0.42 -0.14 -0.55 8.47 7.99 1xfkA1 GLN 189 HA -0.15 0.03 0.47 -0.75 4.36 3.96 1xfkA1 GLN 189 HB2 -0.29 0.09 0.08 -0.04 2.15 2.00 1xfkA1 GLN 189 HB3 -0.18 -0.07 0.09 -0.04 2.02 1.83 1xfkA1 GLN 189 HG2 -0.13 -0.06 0.02 -0.04 2.40 2.19 1xfkA1 GLN 189 HG3 -0.17 0.17 0.11 -0.04 2.39 2.45 1xfkA1 GLN 189 HE21 0.08 -0.12 -0.08 -0.04 6.97 6.81 1xfkA1 GLN 189 HE22 -0.02 0.20 -0.12 -0.04 7.69 7.70 1xfkA1 GLN 190 H -0.41 0.40 -0.24 -0.55 8.47 7.67 1xfkA1 GLN 190 HA -0.40 0.08 0.73 -0.75 4.36 4.00 1xfkA1 GLN 190 HB2 -1.19 0.02 0.10 -0.04 2.15 1.04 1xfkA1 GLN 190 HB3 -1.47 0.02 0.08 -0.04 2.02 0.61 1xfkA1 GLN 190 HG2 -1.41 0.13 -0.02 -0.04 2.40 1.05 1xfkA1 GLN 190 HG3 -1.59 -0.06 -0.04 -0.04 2.39 0.66 1xfkA1 GLN 190 HE21 -0.34 -0.05 -0.05 -0.04 6.97 6.49 1xfkA1 GLN 190 HE22 -0.80 -0.03 -0.09 -0.04 7.69 6.72 1xfkA1 GLY 191 H -0.13 0.37 -0.16 -0.55 8.43 7.97 1xfkA1 GLY 191 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 1xfkA1 GLY 191 HA3 0.07 0.04 0.62 -0.51 4.01 4.23 1xfkA1 TRP 192 H 0.15 0.39 0.05 -0.55 7.97 8.01 1xfkA1 TRP 192 HA 0.08 0.16 0.76 -0.75 4.62 4.86 1xfkA1 TRP 192 HB2 0.23 -0.11 0.03 -0.04 3.23 3.33 1xfkA1 TRP 192 HB3 0.20 0.09 0.06 -0.04 3.23 3.54 1xfkA1 TRP 192 HD1 0.05 0.07 -0.47 -0.04 7.22 6.83 1xfkA1 TRP 192 HE1 0.05 0.34 0.13 -0.04 10.20 10.69 1xfkA1 TRP 192 HE3 0.49 -0.03 -0.04 -0.04 7.59 7.97 1xfkA1 TRP 192 HZ2 0.12 0.08 -0.02 -0.04 7.44 7.59 1xfkA1 TRP 192 HZ3 0.23 -0.11 -0.03 -0.04 7.13 7.18 1xfkA1 TRP 192 HH2 0.22 0.03 0.04 -0.04 7.19 7.44 1xfkA1 ASP 193 H 0.24 0.17 0.13 -0.55 8.40 8.40 1xfkA1 ASP 193 HA 0.24 0.08 0.50 -0.75 4.63 4.71 1xfkA1 ASP 193 HB2 0.09 -0.00 0.10 -0.04 2.71 2.86 1xfkA1 ASP 193 HB3 0.14 0.02 -0.04 -0.04 2.70 2.77 1xfkA1 PHE 194 H 0.41 0.20 0.10 -0.55 8.34 8.49 1xfkA1 PHE 194 HA 0.31 0.13 0.76 -0.75 4.62 5.05 1xfkA1 PHE 194 HB2 0.33 0.02 0.07 -0.04 3.15 3.54 1xfkA1 PHE 194 HB3 0.33 0.06 0.25 -0.04 3.06 3.65 1xfkA1 PHE 194 HD2 0.19 0.13 -0.05 -0.04 7.28 7.51 1xfkA1 PHE 194 HE2 0.08 -0.07 -0.09 -0.04 7.38 7.26 1xfkA1 PHE 194 HZ -0.28 -0.08 -0.06 -0.04 7.32 6.86 1xfkA1 HIS 195 H 0.20 0.35 -0.00 -0.55 8.41 8.42 1xfkA1 HIS 195 HA 0.01 0.13 0.67 -0.75 4.63 4.69 1xfkA1 HIS 195 HB2 -0.02 -0.01 -0.01 -0.04 3.26 3.17 1xfkA1 HIS 195 HB3 -0.02 0.16 0.33 -0.04 3.20 3.62 1xfkA1 HIS 195 HD2 -0.73 -0.11 -0.15 -0.04 6.97 5.94 1xfkA1 HIS 195 HE1 -0.28 -0.04 -0.00 -0.04 7.75 7.38 1xfkA1 TYR 196 H 0.01 0.33 0.11 -0.55 8.29 8.19 1xfkA1 TYR 196 HA -0.03 0.29 1.12 -0.75 4.56 5.19 1xfkA1 TYR 196 HB2 -1.11 -0.01 -0.19 -0.04 3.06 1.71 1xfkA1 TYR 196 HB3 -0.43 0.03 0.01 -0.04 2.98 2.55 1xfkA1 TYR 196 HD2 -0.01 0.08 -0.05 -0.04 7.15 7.14 1xfkA1 TYR 196 HE2 -0.40 -0.07 -0.13 -0.04 6.85 6.20 1xfkA1 ALA 197 H -0.29 0.77 0.41 -0.55 8.40 8.75 1xfkA1 ALA 197 HA -0.53 0.35 1.08 -0.75 4.34 4.48 1xfkA1 ALA 197 HB3 -1.05 -0.02 0.05 -0.04 1.41 0.34 1xfkA1 CYS 198 H -0.68 0.57 0.23 -0.55 8.50 8.07 1xfkA1 CYS 198 HA -0.65 0.31 1.05 -0.75 4.58 4.54 1xfkA1 CYS 198 HB2 -0.65 0.03 -0.10 -0.04 2.97 2.21 1xfkA1 CYS 198 HB3 -0.34 -0.08 0.07 -0.04 2.97 2.57 1xfkA1 LEU 199 H -0.70 0.79 0.32 -0.55 8.37 8.25 1xfkA1 LEU 199 HA -0.51 0.01 1.05 -0.75 4.35 4.14 1xfkA1 LEU 199 HB2 -1.09 -0.01 0.07 -0.04 1.64 0.57 1xfkA1 LEU 199 HB3 -0.37 -0.00 -0.01 -0.04 1.64 1.21 1xfkA1 LEU 199 HG -0.96 0.04 -0.22 -0.04 1.64 0.46 1xfkA1 LEU 199 HD13 -0.69 0.01 -0.12 -0.04 0.93 0.10 1xfkA1 LEU 199 HD23 -1.35 0.01 -0.24 -0.04 0.89 -0.73 1xfkA1 GLY 200 H -0.06 0.66 0.29 -0.55 8.43 8.78 1xfkA1 GLY 200 HA2 0.05 -0.02 0.17 -0.51 4.01 3.70 1xfkA1 GLY 200 HA3 -0.22 0.09 0.63 -0.51 4.01 4.00 1xfkA1 VAL 201 H -0.29 0.22 -0.06 -0.55 8.24 7.56 1xfkA1 VAL 201 HA -0.37 0.13 0.32 -0.75 4.13 3.46 1xfkA1 VAL 201 HB -0.74 0.10 -0.21 -0.04 2.12 1.23 1xfkA1 VAL 201 HG13 -0.38 -0.01 -0.26 -0.04 0.97 0.28 1xfkA1 VAL 201 HG23 -1.23 -0.01 -0.29 -0.04 0.95 -0.63 1xfkA1 SER 202 H -0.31 0.67 0.34 -0.55 8.46 8.62 1xfkA1 SER 202 HA -0.08 0.05 0.95 -0.75 4.49 4.66 1xfkA1 SER 202 HB2 -0.13 0.06 0.18 -0.04 3.95 4.03 1xfkA1 SER 202 HB3 -0.22 0.13 0.29 -0.04 3.93 4.08 1xfkA1 ARG 203 H 0.02 0.19 0.19 -0.55 8.46 8.31 1xfkA1 ARG 203 HA 0.40 0.15 0.46 -0.75 4.34 4.60 1xfkA1 ARG 203 HB2 -0.03 0.01 0.10 -0.04 1.90 1.95 1xfkA1 ARG 203 HB3 -0.03 -0.01 0.09 -0.04 1.80 1.81 1xfkA1 ARG 203 HG2 -0.10 0.03 -0.02 -0.04 1.67 1.54 1xfkA1 ARG 203 HG3 -0.45 0.04 0.10 -0.04 1.67 1.32 1xfkA1 ARG 203 HD2 -0.13 -0.01 0.00 -0.04 3.22 3.04 1xfkA1 ARG 203 HD3 -0.23 0.03 0.00 -0.04 3.22 2.98 1xfkA1 ALA 204 H -0.00 -0.03 -0.27 -0.55 8.40 7.55 1xfkA1 ALA 204 HA 0.02 0.20 0.57 -0.75 4.34 4.37 1xfkA1 ALA 204 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1xfkA1 SER 205 H -0.04 0.20 -0.35 -0.55 8.46 7.73 1xfkA1 SER 205 HA 0.01 0.21 0.77 -0.75 4.49 4.73 1xfkA1 SER 205 HB2 -0.33 0.14 0.11 -0.04 3.95 3.83 1xfkA1 SER 205 HB3 -0.27 -0.04 0.10 -0.04 3.93 3.67 1xfkA1 ASN 206 H 0.09 0.27 -0.24 -0.55 8.53 8.10 1xfkA1 ASN 206 HA 0.08 0.07 0.95 -0.75 4.76 5.11 1xfkA1 ASN 206 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 1xfkA1 ASN 206 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.66 1xfkA1 ASN 206 HD21 -0.42 0.18 0.23 -0.04 7.03 6.98 1xfkA1 ASN 206 HD22 -0.25 0.48 0.06 -0.04 7.74 7.99 1xfkA1 THR 207 H 0.10 0.07 0.10 -0.55 8.28 8.00 1xfkA1 THR 207 HA 0.11 0.25 0.45 -0.75 4.39 4.44 1xfkA1 THR 207 HB 0.06 0.07 0.16 -0.04 4.32 4.57 1xfkA1 THR 207 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 1xfkA1 PRO 208 HA 0.16 0.10 0.43 -0.51 4.44 4.62 1xfkA1 PRO 208 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 1xfkA1 PRO 208 HB3 0.04 0.08 0.10 -0.04 2.02 2.19 1xfkA1 PRO 208 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 1xfkA1 PRO 208 HG3 0.02 0.09 0.11 -0.04 2.03 2.22 1xfkA1 PRO 208 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1xfkA1 PRO 208 HD3 0.06 0.21 0.24 -0.04 3.65 4.12 1xfkA1 ALA 209 H 0.06 0.11 -0.29 -0.55 8.40 7.73 1xfkA1 ALA 209 HA 0.03 0.12 0.36 -0.75 4.34 4.09 1xfkA1 ALA 209 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1xfkA1 LEU 210 H 0.05 0.21 -0.23 -0.55 8.37 7.85 1xfkA1 LEU 210 HA -0.10 0.09 0.39 -0.75 4.35 3.98 1xfkA1 LEU 210 HB2 0.03 0.14 0.04 -0.04 1.64 1.81 1xfkA1 LEU 210 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.49 1xfkA1 LEU 210 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 1xfkA1 LEU 210 HD13 0.08 -0.04 0.08 -0.04 0.93 1.00 1xfkA1 LEU 210 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1xfkA1 PHE 211 H 0.17 0.35 -0.23 -0.55 8.34 8.07 1xfkA1 PHE 211 HA -0.40 0.04 0.44 -0.75 4.62 3.95 1xfkA1 PHE 211 HB2 -0.00 0.08 0.11 -0.04 3.15 3.29 1xfkA1 PHE 211 HB3 0.01 0.03 -0.03 -0.04 3.06 3.02 1xfkA1 PHE 211 HD2 -0.02 0.09 -0.12 -0.04 7.28 7.19 1xfkA1 PHE 211 HE2 -0.10 0.09 -0.03 -0.04 7.38 7.30 1xfkA1 PHE 211 HZ -0.14 -0.11 -0.23 -0.04 7.32 6.79 1xfkA1 GLU 212 H 0.07 0.52 -0.16 -0.55 8.60 8.48 1xfkA1 GLU 212 HA 0.05 0.04 0.41 -0.75 4.29 4.04 1xfkA1 GLU 212 HB2 0.02 0.10 0.19 -0.04 2.09 2.36 1xfkA1 GLU 212 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.92 1xfkA1 GLU 212 HG2 0.03 -0.00 0.02 -0.04 2.34 2.36 1xfkA1 GLU 212 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 1xfkA1 ARG 213 H -0.08 0.43 -0.17 -0.55 8.46 8.09 1xfkA1 ARG 213 HA -0.06 0.05 0.43 -0.75 4.34 4.00 1xfkA1 ARG 213 HB2 -0.06 -0.01 0.09 -0.04 1.90 1.88 1xfkA1 ARG 213 HB3 -0.15 0.04 0.15 -0.04 1.80 1.80 1xfkA1 ARG 213 HG2 -0.07 0.04 -0.04 -0.04 1.67 1.55 1xfkA1 ARG 213 HG3 -0.10 0.01 -0.21 -0.04 1.67 1.32 1xfkA1 ARG 213 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.14 1xfkA1 ARG 213 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1xfkA1 ALA 214 H -0.34 0.43 -0.24 -0.55 8.40 7.71 1xfkA1 ALA 214 HA -0.14 0.02 0.34 -0.75 4.34 3.82 1xfkA1 ALA 214 HB3 -0.78 0.02 0.06 -0.04 1.41 0.66 1xfkA1 ASP 215 H 0.02 0.52 -0.11 -0.55 8.40 8.28 1xfkA1 ASP 215 HA 0.13 0.08 0.45 -0.75 4.63 4.54 1xfkA1 ASP 215 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 1xfkA1 ASP 215 HB3 0.09 -0.02 0.03 -0.04 2.70 2.76 1xfkA1 LYS 216 H 0.01 0.50 -0.17 -0.55 8.42 8.21 1xfkA1 LYS 216 HA 0.03 0.00 0.41 -0.75 4.32 4.01 1xfkA1 LYS 216 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 1xfkA1 LYS 216 HB3 -0.03 0.10 0.20 -0.04 1.79 2.02 1xfkA1 LYS 216 HG2 -0.01 0.05 -0.19 -0.04 1.46 1.27 1xfkA1 LYS 216 HG3 0.01 -0.05 0.04 -0.04 1.46 1.41 1xfkA1 LYS 216 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.56 1xfkA1 LYS 216 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1xfkA1 LYS 216 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.87 1xfkA1 LYS 216 HE3 0.00 0.04 -0.06 -0.04 2.99 2.94 1xfkA1 LEU 217 H -0.00 0.41 -0.25 -0.55 8.37 7.98 1xfkA1 LEU 217 HA -0.01 0.10 0.59 -0.75 4.35 4.28 1xfkA1 LEU 217 HB2 0.10 -0.02 0.05 -0.04 1.64 1.73 1xfkA1 LEU 217 HB3 -0.05 -0.02 0.15 -0.04 1.64 1.67 1xfkA1 LEU 217 HG -0.14 0.31 0.08 -0.04 1.64 1.84 1xfkA1 LEU 217 HD13 -0.37 -0.05 -0.03 -0.04 0.93 0.44 1xfkA1 LEU 217 HD23 -0.57 -0.02 -0.08 -0.04 0.89 0.18 1xfkA1 GLY 218 H 0.09 0.37 -0.53 -0.55 8.43 7.81 1xfkA1 GLY 218 HA2 0.11 0.01 0.32 -0.51 4.01 3.93 1xfkA1 GLY 218 HA3 0.14 0.03 0.44 -0.51 4.01 4.11 1xfkA1 VAL 219 H 0.16 0.49 -0.01 -0.55 8.24 8.33 1xfkA1 VAL 219 HA 0.17 0.20 0.57 -0.75 4.13 4.32 1xfkA1 VAL 219 HB 0.19 -0.12 -0.01 -0.04 2.12 2.14 1xfkA1 VAL 219 HG13 -0.07 -0.00 -0.31 -0.04 0.97 0.55 1xfkA1 VAL 219 HG23 0.37 -0.00 -0.06 -0.04 0.95 1.22 1xfkA1 TRP 220 H 0.15 0.53 0.36 -0.55 7.97 8.47 1xfkA1 TRP 220 HA -0.17 0.12 0.81 -0.75 4.62 4.63 1xfkA1 TRP 220 HB2 -0.02 0.08 0.06 -0.04 3.23 3.31 1xfkA1 TRP 220 HB3 -0.15 0.02 0.19 -0.04 3.23 3.24 1xfkA1 TRP 220 HD1 -0.18 0.02 0.01 -0.04 7.22 7.03 1xfkA1 TRP 220 HE1 -0.12 -0.03 -0.13 -0.04 10.20 9.88 1xfkA1 TRP 220 HE3 -0.69 0.04 -0.07 -0.04 7.59 6.83 1xfkA1 TRP 220 HZ2 -0.09 -0.03 -0.08 -0.04 7.44 7.20 1xfkA1 TRP 220 HZ3 -0.39 0.03 -0.10 -0.04 7.13 6.63 1xfkA1 TRP 220 HH2 -0.06 0.01 -0.09 -0.04 7.19 7.01 1xfkA1 TYR 221 H -0.59 0.27 0.15 -0.55 8.29 7.57 1xfkA1 TYR 221 HA -0.86 0.23 0.96 -0.75 4.56 4.13 1xfkA1 TYR 221 HB2 -0.32 -0.02 0.01 -0.04 3.06 2.68 1xfkA1 TYR 221 HB3 -0.14 -0.02 -0.15 -0.04 2.98 2.63 1xfkA1 TYR 221 HD2 0.05 -0.02 -0.32 -0.04 7.15 6.82 1xfkA1 TYR 221 HE2 0.17 -0.01 -0.09 -0.04 6.85 6.89 1xfkA1 VAL 222 H -0.56 0.42 0.29 -0.55 8.24 7.84 1xfkA1 VAL 222 HA -0.39 0.18 0.90 -0.75 4.13 4.06 1xfkA1 VAL 222 HB -0.72 -0.12 0.15 -0.04 2.12 1.39 1xfkA1 VAL 222 HG13 -1.44 0.05 -0.15 -0.04 0.97 -0.61 1xfkA1 VAL 222 HG23 -0.84 0.03 -0.17 -0.04 0.95 -0.08 1xfkA1 GLU 223 H -0.12 0.18 0.09 -0.55 8.60 8.21 1xfkA1 GLU 223 HA -0.08 0.24 0.55 -0.75 4.29 4.25 1xfkA1 GLU 223 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.11 1xfkA1 GLU 223 HB3 -0.01 -0.10 0.11 -0.04 1.99 1.95 1xfkA1 GLU 223 HG2 0.12 0.04 -0.06 -0.04 2.34 2.40 1xfkA1 GLU 223 HG3 0.18 0.04 -0.03 -0.04 2.34 2.49 1xfkA1 ASP 224 H -0.04 0.59 0.02 -0.55 8.40 8.43 1xfkA1 ASP 224 HA 0.17 0.06 0.29 -0.75 4.63 4.40 1xfkA1 ASP 224 HB2 0.00 0.13 -0.11 -0.04 2.71 2.70 1xfkA1 ASP 224 HB3 -0.05 0.17 -0.05 -0.04 2.70 2.73 1xfkA1 LYS 225 H 0.01 0.02 -0.17 -0.55 8.42 7.73 1xfkA1 LYS 225 HA 0.05 0.15 0.36 -0.75 4.32 4.12 1xfkA1 LYS 225 HB2 0.02 0.06 0.09 -0.04 1.87 1.99 1xfkA1 LYS 225 HB3 0.01 -0.05 0.08 -0.04 1.79 1.80 1xfkA1 LYS 225 HG2 -0.00 -0.15 -0.05 -0.04 1.46 1.21 1xfkA1 LYS 225 HG3 -0.00 0.09 -0.30 -0.04 1.46 1.21 1xfkA1 LYS 225 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.67 1xfkA1 LYS 225 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1xfkA1 LYS 225 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.85 1xfkA1 LYS 225 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 1xfkA1 ALA 226 H -0.04 0.44 -0.57 -0.55 8.40 7.68 1xfkA1 ALA 226 HA 0.01 0.10 0.52 -0.75 4.34 4.22 1xfkA1 ALA 226 HB3 -0.18 0.00 0.05 -0.04 1.41 1.25 1xfkA1 PHE 227 H 0.14 0.40 -0.22 -0.55 8.34 8.11 1xfkA1 PHE 227 HA 0.13 0.02 0.57 -0.75 4.62 4.59 1xfkA1 PHE 227 HB2 -0.02 0.13 0.14 -0.04 3.15 3.36 1xfkA1 PHE 227 HB3 0.04 -0.03 -0.07 -0.04 3.06 2.97 1xfkA1 PHE 227 HD2 -0.10 0.11 -0.02 -0.04 7.28 7.23 1xfkA1 PHE 227 HE2 -0.94 -0.05 -0.13 -0.04 7.38 6.22 1xfkA1 PHE 227 HZ -0.63 -0.06 -0.07 -0.04 7.32 6.51 1xfkA1 SER 228 H 0.23 0.28 0.22 -0.55 8.46 8.64 1xfkA1 SER 228 HA 0.13 0.15 0.50 -0.75 4.49 4.51 1xfkA1 SER 228 HB2 0.06 0.00 0.13 -0.04 3.95 4.11 1xfkA1 SER 228 HB3 0.08 0.26 -0.23 -0.04 3.93 4.00 1xfkA1 PRO 229 HA 0.07 0.10 0.46 -0.51 4.44 4.56 1xfkA1 PRO 229 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1xfkA1 PRO 229 HB3 0.04 0.08 0.11 -0.04 2.02 2.20 1xfkA1 PRO 229 HG2 0.04 0.08 0.09 -0.04 2.03 2.20 1xfkA1 PRO 229 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 1xfkA1 PRO 229 HD2 0.05 0.12 0.22 -0.04 3.68 4.03 1xfkA1 PRO 229 HD3 0.08 0.16 0.21 -0.04 3.65 4.05 1xfkA1 LEU 230 H 0.04 0.10 -0.27 -0.55 8.37 7.70 1xfkA1 LEU 230 HA 0.01 0.15 0.51 -0.75 4.35 4.27 1xfkA1 LEU 230 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1xfkA1 LEU 230 HB3 -0.00 0.05 0.04 -0.04 1.64 1.68 1xfkA1 LEU 230 HG 0.02 -0.06 0.03 -0.04 1.64 1.58 1xfkA1 LEU 230 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1xfkA1 LEU 230 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1xfkA1 SER 231 H 0.04 0.22 -0.18 -0.55 8.46 8.00 1xfkA1 SER 231 HA -0.10 0.15 0.76 -0.75 4.49 4.54 1xfkA1 SER 231 HB2 -0.35 -0.05 0.18 -0.04 3.95 3.70 1xfkA1 SER 231 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93 1xfkA1 LEU 232 H 0.05 0.31 -0.30 -0.55 8.37 7.88 1xfkA1 LEU 232 HA 0.20 0.01 0.36 -0.75 4.35 4.17 1xfkA1 LEU 232 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 1xfkA1 LEU 232 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 1xfkA1 LEU 232 HG -0.06 -0.01 -0.09 -0.04 1.64 1.43 1xfkA1 LEU 232 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.79 1xfkA1 LEU 232 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1xfkA1 LYS 233 H -0.02 0.21 -0.23 -0.55 8.42 7.83 1xfkA1 LYS 233 HA -0.02 0.07 0.35 -0.75 4.32 3.97 1xfkA1 LYS 233 HB2 -0.02 0.03 0.08 -0.04 1.87 1.92 1xfkA1 LYS 233 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 1xfkA1 LYS 233 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.38 1xfkA1 LYS 233 HG3 -0.04 0.01 -0.28 -0.04 1.46 1.11 1xfkA1 LYS 233 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.67 1xfkA1 LYS 233 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1xfkA1 LYS 233 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1xfkA1 LYS 233 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1xfkA1 ASP 234 H -0.11 0.14 -0.26 -0.55 8.40 7.63 1xfkA1 ASP 234 HA -0.08 0.07 0.44 -0.75 4.63 4.30 1xfkA1 ASP 234 HB2 -0.45 0.10 0.19 -0.04 2.71 2.50 1xfkA1 ASP 234 HB3 -0.19 -0.00 0.03 -0.04 2.70 2.49 1xfkA1 HIS 235 H -0.15 0.56 0.02 -0.55 8.41 8.30 1xfkA1 HIS 235 HA 0.19 0.06 0.53 -0.75 4.63 4.65 1xfkA1 HIS 235 HB2 0.30 0.06 0.05 -0.04 3.26 3.63 1xfkA1 HIS 235 HB3 0.23 -0.03 -0.01 -0.04 3.20 3.34 1xfkA1 HIS 235 HD2 -0.16 -0.05 -0.11 -0.04 6.97 6.61 1xfkA1 HIS 235 HE1 -0.07 -0.01 -0.00 -0.04 7.75 7.62 1xfkA1 LEU 236 H 0.15 0.76 -0.03 -0.55 8.37 8.69 1xfkA1 LEU 236 HA 0.21 0.03 0.47 -0.75 4.35 4.31 1xfkA1 LEU 236 HB2 -0.00 0.13 0.08 -0.04 1.64 1.81 1xfkA1 LEU 236 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 1xfkA1 LEU 236 HG -0.20 -0.01 0.01 -0.04 1.64 1.40 1xfkA1 LEU 236 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1xfkA1 LEU 236 HD23 -0.25 -0.02 -0.13 -0.04 0.89 0.45 1xfkA1 THR 237 H -0.03 0.39 -0.32 -0.55 8.28 7.77 1xfkA1 THR 237 HA -0.19 0.05 0.45 -0.75 4.39 3.94 1xfkA1 THR 237 HB -0.15 0.15 0.16 -0.04 4.32 4.44 1xfkA1 THR 237 HG23 -0.35 -0.02 -0.04 -0.04 1.22 0.76 1xfkA1 GLN 238 H -0.10 0.35 -0.18 -0.55 8.47 7.99 1xfkA1 GLN 238 HA -0.46 0.05 0.42 -0.75 4.36 3.61 1xfkA1 GLN 238 HB2 0.04 0.08 0.17 -0.04 2.15 2.39 1xfkA1 GLN 238 HB3 -1.25 -0.03 -0.03 -0.04 2.02 0.67 1xfkA1 GLN 238 HG2 -0.04 0.26 0.08 -0.04 2.40 2.66 1xfkA1 GLN 238 HG3 0.08 -0.07 -0.02 -0.04 2.39 2.35 1xfkA1 GLN 238 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.84 1xfkA1 GLN 238 HE22 -0.10 0.03 -0.02 -0.04 7.69 7.56 1xfkA1 LEU 239 H 0.01 0.54 -0.22 -0.55 8.37 8.16 1xfkA1 LEU 239 HA -0.02 -0.00 0.34 -0.75 4.35 3.92 1xfkA1 LEU 239 HB2 0.55 -0.03 0.08 -0.04 1.64 2.20 1xfkA1 LEU 239 HB3 0.23 0.13 0.16 -0.04 1.64 2.12 1xfkA1 LEU 239 HG 0.24 0.05 -0.27 -0.04 1.64 1.62 1xfkA1 LEU 239 HD13 0.32 -0.02 -0.03 -0.04 0.93 1.16 1xfkA1 LEU 239 HD23 0.38 -0.01 -0.02 -0.04 0.89 1.20 1xfkA1 GLN 240 H -0.06 0.56 -0.23 -0.55 8.47 8.20 1xfkA1 GLN 240 HA 0.07 0.03 0.37 -0.75 4.36 4.07 1xfkA1 GLN 240 HB2 0.00 0.05 0.13 -0.04 2.15 2.29 1xfkA1 GLN 240 HB3 -0.14 0.11 0.16 -0.04 2.02 2.11 1xfkA1 GLN 240 HG2 0.07 -0.04 -0.02 -0.04 2.40 2.36 1xfkA1 GLN 240 HG3 0.12 -0.00 -0.20 -0.04 2.39 2.26 1xfkA1 GLN 240 HE21 0.24 0.03 -0.02 -0.04 6.97 7.19 1xfkA1 GLN 240 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 1xfkA1 HIS 241 H -0.21 0.52 -0.19 -0.55 8.41 7.98 1xfkA1 HIS 241 HA -0.05 0.02 0.43 -0.75 4.63 4.27 1xfkA1 HIS 241 HB2 -0.18 0.09 0.12 -0.04 3.26 3.25 1xfkA1 HIS 241 HB3 -0.10 -0.03 0.03 -0.04 3.20 3.05 1xfkA1 HIS 241 HD2 -0.04 -0.04 -0.12 -0.04 6.97 6.72 1xfkA1 HIS 241 HE1 -0.05 -0.06 -0.03 -0.04 7.75 7.56 1xfkA1 PHE 242 H -0.01 0.45 -0.28 -0.55 8.34 7.95 1xfkA1 PHE 242 HA 0.04 0.01 0.35 -0.75 4.62 4.28 1xfkA1 PHE 242 HB2 -0.37 -0.00 0.06 -0.04 3.15 2.80 1xfkA1 PHE 242 HB3 -0.01 0.13 0.12 -0.04 3.06 3.26 1xfkA1 PHE 242 HD2 -0.01 0.03 -0.21 -0.04 7.28 7.05 1xfkA1 PHE 242 HE2 -0.13 -0.03 -0.36 -0.04 7.38 6.82 1xfkA1 PHE 242 HZ -0.14 0.11 -0.39 -0.04 7.32 6.87 1xfkA1 ILE 243 H 0.19 0.56 -0.14 -0.55 8.25 8.30 1xfkA1 ILE 243 HA 0.09 -0.01 0.31 -0.75 4.18 3.82 1xfkA1 ILE 243 HB -0.07 0.10 0.14 -0.04 1.89 2.01 1xfkA1 ILE 243 HG12 0.16 -0.05 -0.04 -0.04 1.49 1.52 1xfkA1 ILE 243 HG13 0.25 0.08 0.01 -0.04 1.21 1.50 1xfkA1 ILE 243 HG23 -0.66 -0.01 -0.13 -0.04 0.93 0.09 1xfkA1 ILE 243 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.83 1xfkA1 ASP 244 H -0.00 0.51 -0.16 -0.55 8.40 8.20 1xfkA1 ASP 244 HA -0.08 -0.00 0.37 -0.75 4.63 4.17 1xfkA1 ASP 244 HB2 -0.01 0.11 0.13 -0.04 2.71 2.89 1xfkA1 ASP 244 HB3 -0.05 -0.08 0.01 -0.04 2.70 2.55 1xfkA1 ASP 245 H -0.08 0.38 -0.45 -0.55 8.40 7.70 1xfkA1 ASP 245 HA -0.16 0.11 0.69 -0.75 4.63 4.52 1xfkA1 ASP 245 HB2 -0.22 0.10 0.11 -0.04 2.71 2.66 1xfkA1 ASP 245 HB3 -0.33 -0.10 0.19 -0.04 2.70 2.42 1xfkA1 CYS 246 H -0.16 0.55 -0.38 -0.55 8.50 7.96 1xfkA1 CYS 246 HA -0.23 0.04 0.69 -0.75 4.58 4.32 1xfkA1 CYS 246 HB2 -0.06 0.05 -0.09 -0.04 2.97 2.83 1xfkA1 CYS 246 HB3 -0.29 0.00 -0.34 -0.04 2.97 2.30 1xfkA1 ASP 247 H -0.20 0.49 0.40 -0.55 8.40 8.55 1xfkA1 ASP 247 HA -0.27 0.20 0.95 -0.75 4.63 4.76 1xfkA1 ASP 247 HB2 -0.77 -0.06 0.14 -0.04 2.71 1.98 1xfkA1 ASP 247 HB3 -0.66 0.01 0.12 -0.04 2.70 2.13 1xfkA1 TYR 248 H -0.03 0.42 0.38 -0.55 8.29 8.51 1xfkA1 TYR 248 HA 0.11 0.36 1.03 -0.75 4.56 5.31 1xfkA1 TYR 248 HB2 0.12 -0.14 -0.00 -0.04 3.06 3.01 1xfkA1 TYR 248 HB3 0.24 0.05 0.09 -0.04 2.98 3.33 1xfkA1 TYR 248 HD2 -0.08 0.04 -0.07 -0.04 7.15 6.99 1xfkA1 TYR 248 HE2 -0.20 -0.02 -0.03 -0.04 6.85 6.56 1xfkA1 LEU 249 H 0.29 0.66 0.27 -0.55 8.37 9.05 1xfkA1 LEU 249 HA 0.31 0.24 1.09 -0.75 4.35 5.23 1xfkA1 LEU 249 HB2 0.24 0.00 -0.10 -0.04 1.64 1.74 1xfkA1 LEU 249 HB3 0.27 -0.06 -0.07 -0.04 1.64 1.75 1xfkA1 LEU 249 HG 0.15 0.03 -0.36 -0.04 1.64 1.42 1xfkA1 LEU 249 HD13 0.20 0.00 -0.06 -0.04 0.93 1.03 1xfkA1 LEU 249 HD23 0.26 -0.00 -0.05 -0.04 0.89 1.06 1xfkA1 TYR 250 H 0.39 0.76 0.32 -0.55 8.29 9.21 1xfkA1 TYR 250 HA 0.21 0.25 0.90 -0.75 4.56 5.16 1xfkA1 TYR 250 HB2 0.26 0.05 -0.07 -0.04 3.06 3.26 1xfkA1 TYR 250 HB3 0.34 0.03 0.05 -0.04 2.98 3.35 1xfkA1 TYR 250 HD2 0.33 0.13 -0.18 -0.04 7.15 7.39 1xfkA1 TYR 250 HE2 0.28 -0.04 -0.19 -0.04 6.85 6.85 1xfkA1 LEU 251 H 0.35 0.55 0.30 -0.55 8.37 9.02 1xfkA1 LEU 251 HA 0.14 0.21 0.97 -0.75 4.35 4.91 1xfkA1 LEU 251 HB2 0.25 0.04 0.03 -0.04 1.64 1.92 1xfkA1 LEU 251 HB3 0.22 0.04 0.20 -0.04 1.64 2.06 1xfkA1 LEU 251 HG 0.21 -0.10 -0.26 -0.04 1.64 1.45 1xfkA1 LEU 251 HD13 0.45 0.03 -0.02 -0.04 0.93 1.35 1xfkA1 LEU 251 HD23 0.16 0.00 -0.08 -0.04 0.89 0.93 1xfkA1 THR 252 H 0.07 0.80 0.40 -0.55 8.28 9.00 1xfkA1 THR 252 HA 0.22 0.16 1.11 -0.75 4.39 5.12 1xfkA1 THR 252 HB -0.07 0.03 -0.17 -0.04 4.32 4.07 1xfkA1 THR 252 HG23 0.10 0.00 -0.05 -0.04 1.22 1.23 1xfkA1 ILE 253 H 0.17 0.64 0.35 -0.55 8.25 8.86 1xfkA1 ILE 253 HA 0.23 0.17 1.18 -0.75 4.18 5.01 1xfkA1 ILE 253 HB 0.11 -0.03 0.22 -0.04 1.89 2.15 1xfkA1 ILE 253 HG12 0.27 0.03 -0.10 -0.04 1.49 1.65 1xfkA1 ILE 253 HG13 0.17 0.00 -0.22 -0.04 1.21 1.12 1xfkA1 ILE 253 HG23 0.16 -0.02 -0.17 -0.04 0.93 0.86 1xfkA1 ILE 253 HD13 -0.18 0.01 -0.07 -0.04 0.88 0.60 1xfkA1 ASP 254 H 0.08 0.91 0.36 -0.55 8.40 9.20 1xfkA1 ASP 254 HA -0.17 0.02 0.78 -0.75 4.63 4.50 1xfkA1 ASP 254 HB2 0.06 0.07 0.09 -0.04 2.71 2.89 1xfkA1 ASP 254 HB3 0.07 0.01 0.35 -0.04 2.70 3.09 1xfkA1 LEU 255 H 0.07 0.70 0.24 -0.55 8.37 8.83 1xfkA1 LEU 255 HA 0.27 0.09 0.35 -0.75 4.35 4.31 1xfkA1 LEU 255 HB2 0.16 -0.01 -0.02 -0.04 1.64 1.73 1xfkA1 LEU 255 HB3 0.22 0.01 0.01 -0.04 1.64 1.85 1xfkA1 LEU 255 HG 0.14 0.12 0.05 -0.04 1.64 1.91 1xfkA1 LEU 255 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1xfkA1 LEU 255 HD23 0.21 0.00 -0.05 -0.04 0.89 1.01 1xfkA1 ASP 256 H 0.07 -0.02 -0.51 -0.55 8.40 7.39 1xfkA1 ASP 256 HA 0.09 0.22 0.47 -0.75 4.63 4.66 1xfkA1 ASP 256 HB2 0.11 0.30 0.16 -0.04 2.71 3.23 1xfkA1 ASP 256 HB3 0.09 -0.12 0.04 -0.04 2.70 2.66 1xfkA1 VAL 257 H -0.11 0.49 -0.45 -0.55 8.24 7.62 1xfkA1 VAL 257 HA -0.13 0.01 0.52 -0.75 4.13 3.77 1xfkA1 VAL 257 HB -0.17 -0.05 -0.25 -0.04 2.12 1.62 1xfkA1 VAL 257 HG13 -0.84 0.05 -0.15 -0.04 0.97 -0.01 1xfkA1 VAL 257 HG23 -0.24 0.02 -0.10 -0.04 0.95 0.58 1xfkA1 PHE 258 H -0.05 0.28 -0.23 -0.55 8.34 7.79 1xfkA1 PHE 258 HA -0.01 0.22 0.59 -0.75 4.62 4.66 1xfkA1 PHE 258 HB2 0.03 0.11 0.02 -0.04 3.15 3.27 1xfkA1 PHE 258 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.96 1xfkA1 PHE 258 HD2 0.02 0.10 0.01 -0.04 7.28 7.37 1xfkA1 PHE 258 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.32 1xfkA1 PHE 258 HZ 0.17 0.03 -0.07 -0.04 7.32 7.40 1xfkA1 PRO 259 HA 0.06 0.21 0.17 -0.51 4.44 4.37 1xfkA1 PRO 259 HB2 0.06 -0.20 0.01 -0.04 2.28 2.11 1xfkA1 PRO 259 HB3 0.05 0.19 0.06 -0.04 2.02 2.27 1xfkA1 PRO 259 HG2 0.06 -0.06 -0.05 -0.04 2.03 1.95 1xfkA1 PRO 259 HG3 0.05 0.24 -0.16 -0.04 2.03 2.13 1xfkA1 PRO 259 HD2 0.18 -0.01 0.06 -0.04 3.68 3.87 1xfkA1 PRO 259 HD3 0.18 0.29 -0.28 -0.04 3.65 3.80 1xfkA1 ALA 260 H 0.05 0.56 0.08 -0.55 8.40 8.53 1xfkA1 ALA 260 HA 0.07 0.08 0.18 -0.75 4.34 3.91 1xfkA1 ALA 260 HB3 0.03 0.03 -0.12 -0.04 1.41 1.31 1xfkA1 ALA 261 H 0.05 0.05 -0.42 -0.55 8.40 7.53 1xfkA1 ALA 261 HA 0.06 0.10 0.35 -0.75 4.34 4.09 1xfkA1 ALA 261 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 1xfkA1 SER 262 H 0.05 0.16 -0.31 -0.55 8.46 7.82 1xfkA1 SER 262 HA -0.02 0.10 0.53 -0.75 4.49 4.34 1xfkA1 SER 262 HB2 0.02 0.07 -0.03 -0.04 3.95 3.98 1xfkA1 SER 262 HB3 -0.12 -0.03 0.02 -0.04 3.93 3.76 1xfkA1 ALA 263 H 0.09 0.49 -0.33 -0.55 8.40 8.11 1xfkA1 ALA 263 HA 0.07 0.06 0.77 -0.75 4.34 4.49 1xfkA1 ALA 263 HB3 0.17 -0.01 -0.05 -0.04 1.41 1.48 1xfkA1 PRO 264 HA 0.08 0.09 0.56 -0.51 4.44 4.67 1xfkA1 PRO 264 HB2 0.10 0.13 0.05 -0.04 2.28 2.52 1xfkA1 PRO 264 HB3 0.09 0.13 0.10 -0.04 2.02 2.29 1xfkA1 PRO 264 HG2 0.12 -0.25 0.13 -0.04 2.03 1.98 1xfkA1 PRO 264 HG3 0.11 0.06 0.08 -0.04 2.03 2.23 1xfkA1 PRO 264 HD2 0.11 0.00 -0.08 -0.04 3.68 3.68 1xfkA1 PRO 264 HD3 0.10 0.35 -0.44 -0.04 3.65 3.62 1xfkA1 GLY 265 H 0.18 -0.02 -0.25 -0.55 8.43 7.80 1xfkA1 GLY 265 HA2 0.25 0.14 0.10 -0.51 4.01 3.99 1xfkA1 GLY 265 HA3 0.31 -0.16 0.15 -0.51 4.01 3.81 1xfkA1 VAL 266 H 0.12 0.71 0.03 -0.55 8.24 8.55 1xfkA1 VAL 266 HA 0.13 0.17 0.71 -0.75 4.13 4.39 1xfkA1 VAL 266 HB 0.09 -0.22 -0.00 -0.04 2.12 1.94 1xfkA1 VAL 266 HG13 0.17 0.00 -0.51 -0.04 0.97 0.58 1xfkA1 VAL 266 HG23 0.06 0.04 -0.45 -0.04 0.95 0.56 1xfkA1 SER 267 H 0.05 0.07 0.14 -0.55 8.46 8.17 1xfkA1 SER 267 HA -0.06 0.15 0.52 -0.75 4.49 4.35 1xfkA1 SER 267 HB2 0.02 0.08 0.18 -0.04 3.95 4.20 1xfkA1 SER 267 HB3 0.00 -0.08 0.18 -0.04 3.93 3.99 1xfkA1 ALA 268 H 0.01 -0.03 -0.14 -0.55 8.40 7.69 1xfkA1 ALA 268 HA -0.04 0.32 0.90 -0.75 4.34 4.76 1xfkA1 ALA 268 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 1xfkA1 PRO 269 HA 0.04 0.06 0.37 -0.51 4.44 4.40 1xfkA1 PRO 269 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 1xfkA1 PRO 269 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1xfkA1 PRO 269 HG2 -0.08 0.04 0.10 -0.04 2.03 2.05 1xfkA1 PRO 269 HG3 -0.03 0.15 0.07 -0.04 2.03 2.18 1xfkA1 PRO 269 HD2 -0.08 0.07 0.13 -0.04 3.68 3.76 1xfkA1 PRO 269 HD3 -0.13 0.29 -0.29 -0.04 3.65 3.47 1xfkA1 ALA 270 H 0.05 0.25 0.11 -0.55 8.40 8.26 1xfkA1 ALA 270 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1xfkA1 ALA 270 HB3 0.02 0.06 -0.11 -0.04 1.41 1.34 1xfkA1 ALA 271 H 0.00 0.14 0.20 -0.55 8.40 8.19 1xfkA1 ALA 271 HA 0.01 0.11 0.42 -0.75 4.34 4.13 1xfkA1 ALA 271 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1xfkA1 ARG 272 H -0.01 -0.10 -0.28 -0.55 8.46 7.52 1xfkA1 ARG 272 HA 0.01 0.23 0.88 -0.75 4.34 4.71 1xfkA1 ARG 272 HB2 -0.00 0.05 -0.00 -0.04 1.90 1.90 1xfkA1 ARG 272 HB3 -0.01 -0.16 0.11 -0.04 1.80 1.69 1xfkA1 ARG 272 HG2 -0.01 -0.16 -0.02 -0.04 1.67 1.44 1xfkA1 ARG 272 HG3 -0.00 0.41 -0.31 -0.04 1.67 1.73 1xfkA1 ARG 272 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1xfkA1 ARG 272 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.10 1xfkA1 GLY 273 H -0.02 -0.04 0.04 -0.55 8.43 7.86 1xfkA1 GLY 273 HA2 -0.05 0.18 0.24 -0.51 4.01 3.87 1xfkA1 GLY 273 HA3 0.01 0.02 0.07 -0.51 4.01 3.60 1xfkA1 VAL 274 H -0.06 0.62 0.28 -0.55 8.24 8.53 1xfkA1 VAL 274 HA -0.04 0.16 0.88 -0.75 4.13 4.37 1xfkA1 VAL 274 HB -0.31 0.01 0.07 -0.04 2.12 1.85 1xfkA1 VAL 274 HG13 -0.45 0.02 -0.13 -0.04 0.97 0.37 1xfkA1 VAL 274 HG23 -0.18 0.02 -0.08 -0.04 0.95 0.66 1xfkA1 SER 275 H 0.03 0.18 0.09 -0.55 8.46 8.21 1xfkA1 SER 275 HA 0.12 0.08 0.40 -0.75 4.49 4.34 1xfkA1 SER 275 HB2 0.04 -0.01 0.13 -0.04 3.95 4.06 1xfkA1 SER 275 HB3 0.04 0.14 0.14 -0.04 3.93 4.21 1xfkA1 LEU 276 H 0.07 0.18 0.19 -0.55 8.37 8.27 1xfkA1 LEU 276 HA 0.32 0.13 0.39 -0.75 4.35 4.44 1xfkA1 LEU 276 HB2 -0.22 0.04 0.15 -0.04 1.64 1.56 1xfkA1 LEU 276 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 1xfkA1 LEU 276 HG 0.03 0.02 -0.13 -0.04 1.64 1.51 1xfkA1 LEU 276 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1xfkA1 LEU 276 HD23 -0.17 0.02 -0.01 -0.04 0.89 0.69 1xfkA1 GLU 277 H 0.05 0.05 -0.20 -0.55 8.60 7.95 1xfkA1 GLU 277 HA 0.06 0.14 0.43 -0.75 4.29 4.16 1xfkA1 GLU 277 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 1xfkA1 GLU 277 HB3 0.04 0.07 -0.05 -0.04 1.99 2.01 1xfkA1 GLU 277 HG2 0.03 0.07 0.02 -0.04 2.34 2.41 1xfkA1 GLU 277 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1xfkA1 ALA 278 H 0.05 0.08 -0.35 -0.55 8.40 7.63 1xfkA1 ALA 278 HA 0.10 0.09 0.42 -0.75 4.34 4.19 1xfkA1 ALA 278 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1xfkA1 LEU 279 H 0.02 0.38 -0.31 -0.55 8.37 7.91 1xfkA1 LEU 279 HA -0.04 0.08 0.58 -0.75 4.35 4.22 1xfkA1 LEU 279 HB2 -0.02 0.08 0.03 -0.04 1.64 1.68 1xfkA1 LEU 279 HB3 -0.91 -0.06 -0.04 -0.04 1.64 0.59 1xfkA1 LEU 279 HG -0.27 0.05 -0.22 -0.04 1.64 1.17 1xfkA1 LEU 279 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 1xfkA1 LEU 279 HD23 -0.67 -0.00 -0.13 -0.04 0.89 0.04 1xfkA1 ALA 280 H 0.09 0.37 -0.19 -0.55 8.40 8.12 1xfkA1 ALA 280 HA 0.30 -0.04 0.32 -0.75 4.34 4.17 1xfkA1 ALA 280 HB3 0.10 0.05 0.06 -0.04 1.41 1.59 1xfkA1 PRO 281 HA -0.03 0.06 0.38 -0.51 4.44 4.35 1xfkA1 PRO 281 HB2 -0.47 0.02 -0.05 -0.04 2.28 1.74 1xfkA1 PRO 281 HB3 -0.16 0.02 0.02 -0.04 2.02 1.86 1xfkA1 PRO 281 HG2 -0.01 0.04 0.00 -0.04 2.03 2.02 1xfkA1 PRO 281 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1xfkA1 PRO 281 HD2 0.09 0.22 -0.56 -0.04 3.68 3.40 1xfkA1 PRO 281 HD3 0.06 0.26 -0.03 -0.04 3.65 3.89 1xfkA1 TYR 282 H 0.03 0.31 -0.33 -0.55 8.29 7.76 1xfkA1 TYR 282 HA 0.15 0.05 0.45 -0.75 4.56 4.45 1xfkA1 TYR 282 HB2 -0.09 0.16 0.11 -0.04 3.06 3.21 1xfkA1 TYR 282 HB3 0.24 -0.03 -0.03 -0.04 2.98 3.12 1xfkA1 TYR 282 HD2 0.12 0.06 0.01 -0.04 7.15 7.30 1xfkA1 TYR 282 HE2 0.30 0.02 -0.18 -0.04 6.85 6.96 1xfkA1 PHE 283 H -0.04 0.46 -0.06 -0.55 8.34 8.15 1xfkA1 PHE 283 HA 0.07 0.01 0.36 -0.75 4.62 4.30 1xfkA1 PHE 283 HB2 0.01 0.08 0.10 -0.04 3.15 3.30 1xfkA1 PHE 283 HB3 0.01 0.01 -0.07 -0.04 3.06 2.96 1xfkA1 PHE 283 HD2 -0.17 0.01 -0.11 -0.04 7.28 6.97 1xfkA1 PHE 283 HE2 -0.57 -0.03 -0.08 -0.04 7.38 6.66 1xfkA1 PHE 283 HZ -0.31 -0.05 -0.07 -0.04 7.32 6.84 1xfkA1 ASP 284 H 0.19 0.72 -0.12 -0.55 8.40 8.64 1xfkA1 ASP 284 HA 0.13 0.01 0.28 -0.75 4.63 4.30 1xfkA1 ASP 284 HB2 0.06 0.10 0.07 -0.04 2.71 2.90 1xfkA1 ASP 284 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.67 1xfkA1 ARG 285 H 0.14 0.38 -0.35 -0.55 8.46 8.08 1xfkA1 ARG 285 HA 0.12 0.03 0.40 -0.75 4.34 4.13 1xfkA1 ARG 285 HB2 0.08 0.09 0.14 -0.04 1.90 2.17 1xfkA1 ARG 285 HB3 0.22 0.05 0.08 -0.04 1.80 2.12 1xfkA1 ARG 285 HG2 0.15 -0.04 -0.03 -0.04 1.67 1.71 1xfkA1 ARG 285 HG3 0.30 0.02 -0.10 -0.04 1.67 1.85 1xfkA1 ARG 285 HD2 0.04 0.01 0.03 -0.04 3.22 3.25 1xfkA1 ARG 285 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 1xfkA1 ILE 286 H 0.29 0.47 -0.12 -0.55 8.25 8.33 1xfkA1 ILE 286 HA 0.39 0.05 0.40 -0.75 4.18 4.27 1xfkA1 ILE 286 HB 0.34 0.06 0.14 -0.04 1.89 2.39 1xfkA1 ILE 286 HG12 0.32 -0.01 -0.04 -0.04 1.49 1.73 1xfkA1 ILE 286 HG13 0.36 0.12 0.04 -0.04 1.21 1.68 1xfkA1 ILE 286 HG23 0.30 -0.01 -0.18 -0.04 0.93 0.99 1xfkA1 ILE 286 HD13 0.49 -0.05 -0.11 -0.04 0.88 1.17 1xfkA1 LEU 287 H 0.22 0.67 -0.09 -0.55 8.37 8.62 1xfkA1 LEU 287 HA 0.14 0.06 0.29 -0.75 4.35 4.08 1xfkA1 LEU 287 HB2 0.11 0.05 -0.03 -0.04 1.64 1.72 1xfkA1 LEU 287 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1xfkA1 LEU 287 HG 0.15 0.05 -0.04 -0.04 1.64 1.76 1xfkA1 LEU 287 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.69 1xfkA1 LEU 287 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.84 1xfkA1 HIS 288 H 0.19 0.29 -0.66 -0.55 8.41 7.69 1xfkA1 HIS 288 HA -0.07 0.03 0.49 -0.75 4.63 4.32 1xfkA1 HIS 288 HB2 -0.08 -0.01 0.10 -0.04 3.26 3.23 1xfkA1 HIS 288 HB3 -0.18 0.24 0.13 -0.04 3.20 3.34 1xfkA1 HIS 288 HD2 -0.11 -0.02 0.04 -0.04 6.97 6.83 1xfkA1 HIS 288 HE1 -0.34 -0.02 -0.05 -0.04 7.75 7.31 1xfkA1 TYR 289 H 0.19 0.42 -0.31 -0.55 8.29 8.04 1xfkA1 TYR 289 HA -0.07 0.07 0.61 -0.75 4.56 4.41 1xfkA1 TYR 289 HB2 0.13 0.18 0.19 -0.04 3.06 3.53 1xfkA1 TYR 289 HB3 0.08 -0.11 0.19 -0.04 2.98 3.10 1xfkA1 TYR 289 HD2 0.14 0.08 0.06 -0.04 7.15 7.39 1xfkA1 TYR 289 HE2 0.14 -0.03 -0.03 -0.04 6.85 6.89 1xfkA1 LYS 290 H -0.12 0.55 -0.47 -0.55 8.42 7.81 1xfkA1 LYS 290 HA 0.05 0.02 0.29 -0.75 4.32 3.92 1xfkA1 LYS 290 HB2 -0.03 0.11 0.02 -0.04 1.87 1.92 1xfkA1 LYS 290 HB3 -0.05 0.09 0.06 -0.04 1.79 1.85 1xfkA1 LYS 290 HG2 -0.14 0.04 0.08 -0.04 1.46 1.39 1xfkA1 LYS 290 HG3 -0.06 -0.01 -0.19 -0.04 1.46 1.17 1xfkA1 LYS 290 HD2 -0.08 0.09 -0.04 -0.04 1.69 1.61 1xfkA1 LYS 290 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.55 1xfkA1 LYS 290 HE2 -0.07 0.02 -0.17 -0.04 2.99 2.74 1xfkA1 LYS 290 HE3 -0.08 -0.02 -0.14 -0.04 2.99 2.71 1xfkA1 ASN 291 H 0.02 -0.00 -0.41 -0.55 8.53 7.58 1xfkA1 ASN 291 HA 0.04 0.14 0.48 -0.75 4.76 4.66 1xfkA1 ASN 291 HB2 0.04 0.04 0.00 -0.04 2.88 2.93 1xfkA1 ASN 291 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 1xfkA1 ASN 291 HD21 0.16 -0.00 -0.00 -0.04 7.03 7.15 1xfkA1 ASN 291 HD22 0.06 0.04 -0.06 -0.04 7.74 7.75 1xfkA1 LYS 292 H 0.15 0.07 -0.13 -0.55 8.42 7.96 1xfkA1 LYS 292 HA 0.12 0.20 0.57 -0.75 4.32 4.46 1xfkA1 LYS 292 HB2 0.16 0.03 0.02 -0.04 1.87 2.04 1xfkA1 LYS 292 HB3 0.10 -0.12 -0.10 -0.04 1.79 1.63 1xfkA1 LYS 292 HG2 -0.00 0.14 0.01 -0.04 1.46 1.57 1xfkA1 LYS 292 HG3 0.13 -0.14 0.02 -0.04 1.46 1.44 1xfkA1 LYS 292 HD2 -0.08 -0.09 -0.06 -0.04 1.69 1.43 1xfkA1 LYS 292 HD3 -0.04 -0.01 -0.26 -0.04 1.68 1.33 1xfkA1 LYS 292 HE2 -0.08 0.01 0.07 -0.04 2.99 2.96 1xfkA1 LYS 292 HE3 -0.00 -0.13 0.00 -0.04 2.99 2.82 1xfkA1 LEU 293 H 0.15 0.32 -0.20 -0.55 8.37 8.10 1xfkA1 LEU 293 HA 0.20 -0.05 0.55 -0.75 4.35 4.30 1xfkA1 LEU 293 HB2 0.16 0.07 -0.01 -0.04 1.64 1.82 1xfkA1 LEU 293 HB3 0.11 0.09 0.08 -0.04 1.64 1.88 1xfkA1 LEU 293 HG 0.13 -0.00 -0.28 -0.04 1.64 1.45 1xfkA1 LEU 293 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.03 1xfkA1 LEU 293 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 1xfkA1 MET 294 H 0.20 0.38 0.49 -0.55 8.47 9.00 1xfkA1 MET 294 HA 0.06 0.23 0.76 -0.75 4.52 4.81 1xfkA1 MET 294 HB2 0.12 -0.04 0.19 -0.04 2.15 2.38 1xfkA1 MET 294 HB3 -0.08 -0.05 0.06 -0.04 2.03 1.91 1xfkA1 MET 294 HG2 0.33 0.20 0.09 -0.04 2.63 3.21 1xfkA1 MET 294 HG3 0.18 -0.11 0.04 -0.04 2.56 2.63 1xfkA1 MET 294 HE3 0.19 0.02 -0.17 -0.04 2.10 2.10 1xfkA1 ILE 295 H 0.16 0.28 0.33 -0.55 8.25 8.47 1xfkA1 ILE 295 HA 0.05 0.28 0.76 -0.75 4.18 4.52 1xfkA1 ILE 295 HB -0.08 0.16 -0.24 -0.04 1.89 1.68 1xfkA1 ILE 295 HG12 0.01 -0.10 -0.03 -0.04 1.49 1.33 1xfkA1 ILE 295 HG13 -0.01 0.22 0.14 -0.04 1.21 1.52 1xfkA1 ILE 295 HG23 -0.06 -0.03 -0.13 -0.04 0.93 0.66 1xfkA1 ILE 295 HD13 -0.16 -0.01 -0.07 -0.04 0.88 0.59 1xfkA1 ALA 296 H 0.12 0.52 0.42 -0.55 8.40 8.92 1xfkA1 ALA 296 HA 0.40 0.23 0.74 -0.75 4.34 4.95 1xfkA1 ALA 296 HB3 0.17 0.00 0.03 -0.04 1.41 1.57 1xfkA1 ASP 297 H 0.28 0.51 0.46 -0.55 8.40 9.11 1xfkA1 ASP 297 HA 0.15 0.27 0.86 -0.75 4.63 5.16 1xfkA1 ASP 297 HB2 0.18 0.00 0.09 -0.04 2.71 2.94 1xfkA1 ASP 297 HB3 0.18 0.02 -0.03 -0.04 2.70 2.83 1xfkA1 ILE 298 H 0.13 0.51 0.39 -0.55 8.25 8.73 1xfkA1 ILE 298 HA 0.10 0.20 1.06 -0.75 4.18 4.79 1xfkA1 ILE 298 HB 0.11 -0.06 0.23 -0.04 1.89 2.12 1xfkA1 ILE 298 HG12 0.10 -0.01 -0.19 -0.04 1.49 1.35 1xfkA1 ILE 298 HG13 0.07 0.07 -0.03 -0.04 1.21 1.28 1xfkA1 ILE 298 HG23 0.09 -0.01 -0.01 -0.04 0.93 0.96 1xfkA1 ILE 298 HD13 0.06 0.04 -0.11 -0.04 0.88 0.83 1xfkA1 ALA 299 H -0.00 0.87 0.42 -0.55 8.40 9.15 1xfkA1 ALA 299 HA 0.09 0.30 1.13 -0.75 4.34 5.11 1xfkA1 ALA 299 HB3 -0.16 -0.05 -0.08 -0.04 1.41 1.08 1xfkA1 GLU 300 H 0.09 0.72 0.22 -0.55 8.60 9.08 1xfkA1 GLU 300 HA 0.08 -0.06 0.18 -0.75 4.29 3.74 1xfkA1 GLU 300 HB2 0.07 0.12 0.05 -0.04 2.09 2.29 1xfkA1 GLU 300 HB3 0.08 -0.06 0.21 -0.04 1.99 2.18 1xfkA1 GLU 300 HG2 0.04 -0.05 -0.12 -0.04 2.34 2.17 1xfkA1 GLU 300 HG3 0.07 0.05 -0.01 -0.04 2.34 2.40 1xfkA1 TYR 301 H 0.21 0.19 -0.25 -0.55 8.29 7.89 1xfkA1 TYR 301 HA 0.08 0.22 0.50 -0.75 4.56 4.60 1xfkA1 TYR 301 HB2 0.07 0.04 0.00 -0.04 3.06 3.12 1xfkA1 TYR 301 HB3 0.06 0.04 0.11 -0.04 2.98 3.14 1xfkA1 TYR 301 HD2 0.06 0.17 -0.04 -0.04 7.15 7.30 1xfkA1 TYR 301 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.71 1xfkA1 ASN 302 H 0.12 1.01 0.13 -0.55 8.53 9.25 1xfkA1 ASN 302 HA -0.18 0.08 0.59 -0.75 4.76 4.50 1xfkA1 ASN 302 HB2 0.08 -0.05 -0.23 -0.04 2.88 2.64 1xfkA1 ASN 302 HB3 0.18 0.04 -0.32 -0.04 2.79 2.64 1xfkA1 ASN 302 HD21 0.25 0.40 -0.41 -0.04 7.03 7.23 1xfkA1 ASN 302 HD22 0.18 0.04 -0.27 -0.04 7.74 7.66 1xfkA1 PRO 303 HA -0.20 -0.00 0.35 -0.51 4.44 4.08 1xfkA1 PRO 303 HB2 -0.14 0.06 -0.04 -0.04 2.28 2.12 1xfkA1 PRO 303 HB3 -0.10 0.06 0.02 -0.04 2.02 1.96 1xfkA1 PRO 303 HG2 -0.18 0.10 -0.30 -0.04 2.03 1.61 1xfkA1 PRO 303 HG3 -0.82 0.03 -0.10 -0.04 2.03 1.09 1xfkA1 PRO 303 HD2 -0.20 0.22 0.00 -0.04 3.68 3.66 1xfkA1 PRO 303 HD3 -0.58 0.36 -0.09 -0.04 3.65 3.30 1xfkA1 SER 304 H -0.13 0.04 -0.42 -0.55 8.46 7.41 1xfkA1 SER 304 HA -0.23 0.09 0.33 -0.75 4.49 3.93 1xfkA1 SER 304 HB2 -0.33 0.01 -0.04 -0.04 3.95 3.55 1xfkA1 SER 304 HB3 -0.59 0.07 0.04 -0.04 3.93 3.41 1xfkA1 PHE 305 H 0.05 0.29 -0.44 -0.55 8.34 7.69 1xfkA1 PHE 305 HA 0.00 0.25 0.89 -0.75 4.62 5.01 1xfkA1 PHE 305 HB2 0.03 -0.07 0.08 -0.04 3.15 3.15 1xfkA1 PHE 305 HB3 0.03 0.09 0.18 -0.04 3.06 3.32 1xfkA1 PHE 305 HD2 0.00 -0.04 -0.08 -0.04 7.28 7.12 1xfkA1 PHE 305 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1xfkA1 PHE 305 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1xfkA1 ASP 306 H 0.06 0.34 -0.15 -0.55 8.40 8.10 1xfkA1 ASP 306 HA 0.15 0.00 0.47 -0.75 4.63 4.50 1xfkA1 ASP 306 HB2 0.31 0.04 0.08 -0.04 2.71 3.09 1xfkA1 ASP 306 HB3 0.12 0.08 0.02 -0.04 2.70 2.88 1xfkA1 ILE 307 H -0.02 0.06 0.16 -0.55 8.25 7.90 1xfkA1 ILE 307 HA -0.09 0.24 0.92 -0.75 4.18 4.50 1xfkA1 ILE 307 HB -0.23 -0.02 0.17 -0.04 1.89 1.77 1xfkA1 ILE 307 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.42 1xfkA1 ILE 307 HG13 0.02 0.00 -0.33 -0.04 1.21 0.87 1xfkA1 ILE 307 HG23 -0.20 0.02 -0.08 -0.04 0.93 0.62 1xfkA1 ILE 307 HD13 0.04 0.02 -0.00 -0.04 0.88 0.89 1xfkA1 ASP 308 H -0.12 0.26 0.09 -0.55 8.40 8.09 1xfkA1 ASP 308 HA -0.07 0.08 0.31 -0.75 4.63 4.19 1xfkA1 ASP 308 HB2 -0.12 0.01 0.00 -0.04 2.71 2.56 1xfkA1 ASP 308 HB3 -0.30 0.10 -0.01 -0.04 2.70 2.45 1xfkA1 GLN 309 H -0.03 0.05 -0.43 -0.55 8.47 7.52 1xfkA1 GLN 309 HA 0.06 -0.09 0.20 -0.75 4.36 3.77 1xfkA1 GLN 309 HB2 0.02 0.27 -0.21 -0.04 2.15 2.19 1xfkA1 GLN 309 HB3 0.01 -0.05 0.19 -0.04 2.02 2.12 1xfkA1 GLN 309 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.20 1xfkA1 GLN 309 HG3 0.01 0.09 -0.06 -0.04 2.39 2.39 1xfkA1 GLN 309 HE21 0.12 -0.04 -0.00 -0.04 6.97 7.01 1xfkA1 GLN 309 HE22 0.03 0.09 0.00 -0.04 7.69 7.78 1xfkA1 HIS 310 H -0.03 0.58 -0.29 -0.55 8.41 8.13 1xfkA1 HIS 310 HA -0.04 0.13 0.40 -0.75 4.63 4.36 1xfkA1 HIS 310 HB2 0.01 -0.20 0.22 -0.04 3.26 3.25 1xfkA1 HIS 310 HB3 -0.02 0.10 0.06 -0.04 3.20 3.29 1xfkA1 HIS 310 HD2 0.00 0.04 0.07 -0.04 6.97 7.04 1xfkA1 HIS 310 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.67 1xfkA1 THR 311 H 0.08 -0.01 -0.03 -0.55 8.28 7.77 1xfkA1 THR 311 HA -0.07 0.21 0.45 -0.75 4.39 4.23 1xfkA1 THR 311 HB 0.07 -0.02 0.00 -0.04 4.32 4.33 1xfkA1 THR 311 HG23 0.05 0.07 -0.07 -0.04 1.22 1.22 1xfkA1 ALA 312 H -0.24 0.03 -0.34 -0.55 8.40 7.29 1xfkA1 ALA 312 HA -0.79 0.01 0.34 -0.75 4.34 3.15 1xfkA1 ALA 312 HB3 -0.07 0.06 0.00 -0.04 1.41 1.36 1xfkA1 ARG 313 H -0.09 0.56 -0.11 -0.55 8.46 8.26 1xfkA1 ARG 313 HA -0.07 0.05 0.44 -0.75 4.34 4.00 1xfkA1 ARG 313 HB2 -0.06 0.12 0.13 -0.04 1.90 2.05 1xfkA1 ARG 313 HB3 -0.07 -0.02 0.05 -0.04 1.80 1.72 1xfkA1 ARG 313 HG2 -0.04 -0.05 0.05 -0.04 1.67 1.59 1xfkA1 ARG 313 HG3 -0.02 0.24 0.11 -0.04 1.67 1.97 1xfkA1 ARG 313 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1xfkA1 ARG 313 HD3 -0.04 0.00 0.02 -0.04 3.22 3.15 1xfkA1 LEU 314 H -0.12 0.45 -0.14 -0.55 8.37 8.00 1xfkA1 LEU 314 HA -0.13 0.04 0.47 -0.75 4.35 3.97 1xfkA1 LEU 314 HB2 -0.14 0.08 0.14 -0.04 1.64 1.68 1xfkA1 LEU 314 HB3 -0.14 0.05 0.22 -0.04 1.64 1.73 1xfkA1 LEU 314 HG -0.24 -0.04 -0.23 -0.04 1.64 1.09 1xfkA1 LEU 314 HD13 -0.31 -0.02 0.04 -0.04 0.93 0.60 1xfkA1 LEU 314 HD23 -0.36 -0.00 -0.08 -0.04 0.89 0.40 1xfkA1 ALA 315 H -0.16 0.63 -0.10 -0.55 8.40 8.22 1xfkA1 ALA 315 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 1xfkA1 ALA 315 HB3 -0.10 0.02 0.10 -0.04 1.41 1.38 1xfkA1 ALA 316 H -0.07 0.44 -0.23 -0.55 8.40 7.99 1xfkA1 ALA 316 HA 0.06 0.02 0.44 -0.75 4.34 4.11 1xfkA1 ALA 316 HB3 0.00 0.04 0.02 -0.04 1.41 1.44 1xfkA1 ARG 317 H -0.04 0.55 -0.14 -0.55 8.46 8.28 1xfkA1 ARG 317 HA 0.03 0.06 0.44 -0.75 4.34 4.12 1xfkA1 ARG 317 HB2 -0.10 0.03 0.12 -0.04 1.90 1.91 1xfkA1 ARG 317 HB3 -0.07 0.10 0.19 -0.04 1.80 1.99 1xfkA1 ARG 317 HG2 -0.07 -0.03 -0.01 -0.04 1.67 1.51 1xfkA1 ARG 317 HG3 0.02 -0.03 -0.24 -0.04 1.67 1.38 1xfkA1 ARG 317 HD2 0.09 -0.03 0.12 -0.04 3.22 3.36 1xfkA1 ARG 317 HD3 -0.25 0.02 0.02 -0.04 3.22 2.97 1xfkA1 LEU 318 H -0.01 0.47 -0.18 -0.55 8.37 8.11 1xfkA1 LEU 318 HA -0.04 0.03 0.42 -0.75 4.35 4.01 1xfkA1 LEU 318 HB2 -0.02 0.10 0.13 -0.04 1.64 1.80 1xfkA1 LEU 318 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.42 1xfkA1 LEU 318 HG -0.12 0.15 0.05 -0.04 1.64 1.68 1xfkA1 LEU 318 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.77 1xfkA1 LEU 318 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.49 1xfkA1 CYS 319 H 0.08 0.54 -0.17 -0.55 8.50 8.39 1xfkA1 CYS 319 HA 0.09 -0.01 0.36 -0.75 4.58 4.26 1xfkA1 CYS 319 HB2 0.10 -0.01 0.08 -0.04 2.97 3.09 1xfkA1 CYS 319 HB3 0.14 0.15 0.15 -0.04 2.97 3.37 1xfkA1 TRP 320 H 0.33 0.56 -0.24 -0.55 7.97 8.07 1xfkA1 TRP 320 HA 0.16 0.02 0.38 -0.75 4.62 4.43 1xfkA1 TRP 320 HB2 0.10 0.08 0.14 -0.04 3.23 3.50 1xfkA1 TRP 320 HB3 0.07 0.14 0.20 -0.04 3.23 3.60 1xfkA1 TRP 320 HD1 0.26 0.01 -0.01 -0.04 7.22 7.44 1xfkA1 TRP 320 HE1 0.44 0.48 0.08 -0.04 10.20 11.17 1xfkA1 TRP 320 HE3 0.04 0.08 -0.12 -0.04 7.59 7.56 1xfkA1 TRP 320 HZ2 0.12 0.02 -0.04 -0.04 7.44 7.50 1xfkA1 TRP 320 HZ3 -0.00 -0.04 -0.05 -0.04 7.13 7.00 1xfkA1 TRP 320 HH2 -0.08 -0.02 -0.04 -0.04 7.19 7.01 1xfkA1 ASP 321 H 0.30 0.49 -0.16 -0.55 8.40 8.48 1xfkA1 ASP 321 HA -0.05 0.02 0.37 -0.75 4.63 4.22 1xfkA1 ASP 321 HB2 0.02 0.10 0.14 -0.04 2.71 2.94 1xfkA1 ASP 321 HB3 0.02 -0.04 -0.04 -0.04 2.70 2.60 1xfkA1 ILE 322 H 0.04 0.45 -0.25 -0.55 8.25 7.94 1xfkA1 ILE 322 HA 0.01 0.04 0.42 -0.75 4.18 3.89 1xfkA1 ILE 322 HB 0.05 0.11 0.09 -0.04 1.89 2.10 1xfkA1 ILE 322 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.39 1xfkA1 ILE 322 HG13 -0.02 0.13 0.04 -0.04 1.21 1.33 1xfkA1 ILE 322 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1xfkA1 ILE 322 HD13 0.03 -0.05 -0.12 -0.04 0.88 0.71 1xfkA1 ALA 323 H 0.04 0.61 -0.08 -0.55 8.40 8.42 1xfkA1 ALA 323 HA 0.05 0.03 0.34 -0.75 4.34 4.00 1xfkA1 ALA 323 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 1xfkA1 ASN 324 H -0.19 0.60 -0.24 -0.55 8.53 8.15 1xfkA1 ASN 324 HA -0.39 -0.00 0.35 -0.75 4.76 3.97 1xfkA1 ASN 324 HB2 -0.38 0.17 0.13 -0.04 2.88 2.76 1xfkA1 ASN 324 HB3 -0.29 -0.04 -0.05 -0.04 2.79 2.36 1xfkA1 ASN 324 HD21 -3.83 -0.06 -0.07 -0.04 7.03 3.03 1xfkA1 ASN 324 HD22 -1.33 -0.04 -0.06 -0.04 7.74 6.28 1xfkA1 ALA 325 H -0.10 0.37 -0.25 -0.55 8.40 7.87 1xfkA1 ALA 325 HA -0.10 0.01 0.44 -0.75 4.34 3.94 1xfkA1 ALA 325 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1xfkA1 MET 326 H -0.03 0.51 -0.09 -0.55 8.47 8.32 1xfkA1 MET 326 HA -0.01 0.12 0.46 -0.75 4.52 4.34 1xfkA1 MET 326 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 1xfkA1 MET 326 HB3 0.01 -0.01 0.01 -0.04 2.03 2.00 1xfkA1 MET 326 HG2 0.03 0.12 -0.04 -0.04 2.63 2.70 1xfkA1 MET 326 HG3 0.03 0.02 -0.04 -0.04 2.56 2.53 1xfkA1 MET 326 HE3 0.07 -0.01 -0.28 -0.04 2.10 1.84 1xfkA1 ALA 327 H -0.11 0.72 -0.14 -0.55 8.40 8.33 1xfkA1 ALA 327 HA -0.07 0.05 0.35 -0.75 4.34 3.92 1xfkA1 ALA 327 HB3 -0.35 -0.01 0.03 -0.04 1.41 1.03 1xfkA1 GLU 328 H -0.27 0.55 -0.23 -0.55 8.60 8.10 1xfkA1 GLU 328 HA -0.18 -0.01 0.47 -0.75 4.29 3.82 1xfkA1 GLU 328 HB2 -0.14 0.16 0.20 -0.04 2.09 2.27 1xfkA1 GLU 328 HB3 -0.10 -0.07 0.02 -0.04 1.99 1.81 1xfkA1 GLU 328 HG2 -0.06 -0.06 0.03 -0.04 2.34 2.21 1xfkA1 GLU 328 HG3 -0.29 0.02 0.02 -0.04 2.34 2.06 1xfkA1 GLN 329 H -0.09 0.43 -0.30 -0.55 8.47 7.96 1xfkA1 GLN 329 HA -0.04 -0.04 0.38 -0.75 4.36 3.91 1xfkA1 GLN 329 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.11 1xfkA1 GLN 329 HB3 -0.02 0.18 0.19 -0.04 2.02 2.33 1xfkA1 GLN 329 HG2 0.02 0.21 0.02 -0.04 2.40 2.60 1xfkA1 GLN 329 HG3 0.00 -0.03 -0.22 -0.04 2.39 2.10 1xfkA1 GLN 329 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.83 1xfkA1 GLN 329 HE22 0.02 0.08 0.01 -0.04 7.69 7.76 1xfkA1 VAL 330 H -0.04 0.46 -0.14 -0.55 8.24 7.96 1xfkA1 VAL 330 HA 0.00 0.02 0.38 -0.75 4.13 3.77 1xfkA1 VAL 330 HB -0.02 0.09 0.13 -0.04 2.12 2.27 1xfkA1 VAL 330 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1xfkA1 VAL 330 HG23 0.01 0.07 0.00 -0.04 0.95 0.99 1xfkA1 GLN 331 H -0.05 0.42 -0.19 -0.55 8.47 8.10 1xfkA1 GLN 331 HA -0.01 0.03 0.37 -0.75 4.36 3.99 1xfkA1 GLN 331 HB2 -0.04 0.07 0.06 -0.04 2.15 2.19 1xfkA1 GLN 331 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.93 1xfkA1 GLN 331 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 1xfkA1 GLN 331 HG3 -0.07 0.32 0.10 -0.04 2.39 2.70 1xfkA1 GLN 331 HE21 0.30 -0.05 -0.02 -0.04 6.97 7.17 1xfkA1 GLN 331 HE22 -0.21 0.11 -0.21 -0.04 7.69 7.33 1xfkA1 SER 332 H -0.03 0.38 -0.39 -0.55 8.46 7.87 1xfkA1 SER 332 HA -0.02 -0.08 0.39 -0.75 4.49 4.03 1xfkA1 SER 332 HB2 -0.04 0.02 0.13 -0.04 3.95 4.03 1xfkA1 SER 332 HB3 -0.02 0.20 0.18 -0.04 3.93 4.25 1xfkA1 ILE 333 H -0.01 0.44 -0.28 -0.55 8.25 7.85 1xfkA1 ILE 333 HA 0.00 0.08 0.59 -0.75 4.18 4.09 1xfkA1 ILE 333 HB 0.01 -0.08 0.07 -0.04 1.89 1.86 1xfkA1 ILE 333 HG12 0.00 0.30 0.15 -0.04 1.49 1.90 1xfkA1 ILE 333 HG13 0.01 0.06 0.12 -0.04 1.21 1.37 1xfkA1 ILE 333 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 1xfkA1 ILE 333 HD13 0.02 -0.03 0.01 -0.04 0.88 0.83