============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 7 0.840 5.265 27.255 53.284 -99.200 -91.000 TYR 15 0.840 30.310 17.930 60.441 -99.200 -91.000 HIS 18 0.900 36.061 26.938 66.136 -99.200 -91.000 TYR 29 0.840 29.515 23.371 67.643 -99.200 -91.000 TYR 45 0.840 -2.650 26.238 52.784 -99.200 -91.000 TYR 64 0.840 21.759 22.570 53.991 -99.200 -91.000 PHE 78 1.000 21.280 27.876 63.168 -99.200 -91.000 HIS 85 0.900 16.475 34.832 56.228 -99.200 -91.000 PHE 86 1.000 13.160 31.392 56.901 -99.200 -91.000 TYR 90 0.840 11.353 35.471 52.079 -99.200 -91.000 HIS 92 0.900 4.963 36.378 51.602 -99.200 -91.000 HIS 94 0.900 2.928 39.136 58.352 -99.200 -91.000 HIS 97 0.900 5.364 28.988 64.627 -99.200 -91.000 HIS 103 0.900 20.913 14.418 66.094 -99.200 -91.000 TRP 105 1.040 28.564 14.072 66.043 -99.200 -91.000 TRP6 105 1.020 29.109 11.782 65.820 -99.200 -91.000 HIS 115 0.900 42.580 12.485 68.141 -99.200 -91.000 HIS 117 0.900 42.133 14.754 64.178 -99.200 -91.000 PHE 119 1.000 34.858 15.716 67.426 -99.200 -91.000 PHE 158 1.000 2.427 4.073 93.675 -99.200 -91.000 TRP 159 1.040 4.594 3.766 101.224 -99.200 -91.000 TRP6 159 1.020 3.630 5.347 102.696 -99.200 -91.000 PHE 161 1.000 -1.119 1.825 95.716 -99.200 -91.000 TYR 166 0.840 -13.180 -0.561 88.622 -99.200 -91.000 TRP 173 1.040 6.836 0.757 102.884 -99.200 -91.000 TRP6 173 1.020 4.865 -0.538 102.713 -99.200 -91.000 TRP 185 1.040 15.562 25.057 80.119 -99.200 -91.000 TRP6 185 1.020 16.257 22.808 79.998 -99.200 -91.000 TRP 187 1.040 15.242 29.907 77.958 -99.200 -91.000 TRP6 187 1.020 16.920 30.549 79.484 -99.200 -91.000 PHE 190 1.000 14.893 35.658 75.976 -99.200 -91.000 HIS 199 0.900 19.379 37.959 79.213 -99.200 -91.000 PHE 203 1.000 19.894 31.463 75.592 -99.200 -91.000 TRP 207 1.040 21.596 20.818 78.233 -99.200 -91.000 TRP6 207 1.020 23.806 20.009 78.415 -99.200 -91.000 PHE 218 1.000 16.268 8.327 88.794 -99.200 -91.000 TYR 231 0.840 6.460 21.236 93.685 -99.200 -91.000 TYR 249 0.840 11.734 17.567 85.269 -99.200 -91.000 HIS 255 0.900 5.392 0.224 85.324 -99.200 -91.000 TYR 256 0.840 13.470 -2.803 84.707 -99.200 -91.000 PHE 257 1.000 4.927 -6.238 85.720 -99.200 -91.000 TRP 263 1.040 7.415 -21.730 89.090 -99.200 -91.000 TRP6 263 1.020 8.474 -22.961 87.385 -99.200 -91.000 HIS 264 0.900 13.215 -25.326 88.625 -99.200 -91.000 PHE 277 1.000 13.318 -7.442 90.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy3D1 ALA 2 HA -0.01 -0.09 0.18 -0.75 4.34 3.67 1xy3D1 ALA 2 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31 1xy3D1 VAL 3 H -0.03 0.07 0.05 -0.55 8.24 7.78 1xy3D1 VAL 3 HA -0.08 0.10 0.63 -0.75 4.13 4.02 1xy3D1 VAL 3 HB -0.07 -0.05 0.17 -0.04 2.12 2.13 1xy3D1 VAL 3 HG13 -0.23 0.01 -0.17 -0.04 0.97 0.53 1xy3D1 VAL 3 HG23 -0.09 0.01 0.03 -0.04 0.95 0.85 1xy3D1 LYS 4 H -0.06 0.21 0.23 -0.55 8.42 8.25 1xy3D1 LYS 4 HA -0.03 0.13 0.59 -0.75 4.32 4.26 1xy3D1 LYS 4 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.86 1xy3D1 LYS 4 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 1xy3D1 LYS 4 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 1xy3D1 LYS 4 HG3 -0.03 0.08 0.05 -0.04 1.46 1.52 1xy3D1 LYS 4 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1xy3D1 LYS 4 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1xy3D1 LYS 4 HE2 -0.02 0.01 0.02 -0.04 2.99 2.95 1xy3D1 LYS 4 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.91 1xy3D1 ALA 5 H -0.09 0.19 0.02 -0.55 8.40 7.97 1xy3D1 ALA 5 HA -0.05 0.09 0.43 -0.75 4.34 4.06 1xy3D1 ALA 5 HB3 -0.04 0.04 -0.06 -0.04 1.41 1.31 1xy3D1 ALA 6 H -0.04 0.27 0.12 -0.55 8.40 8.21 1xy3D1 ALA 6 HA -0.09 0.09 0.57 -0.75 4.34 4.16 1xy3D1 ALA 6 HB3 -0.30 0.03 -0.06 -0.04 1.41 1.04 1xy3D1 ARG 7 H 0.08 0.31 0.23 -0.55 8.46 8.52 1xy3D1 ARG 7 HA 0.10 0.47 0.89 -0.75 4.34 5.04 1xy3D1 ARG 7 HB2 0.02 -0.04 -0.05 -0.04 1.90 1.78 1xy3D1 ARG 7 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.72 1xy3D1 ARG 7 HG2 0.04 0.03 -0.14 -0.04 1.67 1.55 1xy3D1 ARG 7 HG3 0.02 0.06 -0.36 -0.04 1.67 1.35 1xy3D1 ARG 7 HD2 -0.07 -0.01 -0.16 -0.04 3.22 2.93 1xy3D1 ARG 7 HD3 -0.05 -0.02 -0.14 -0.04 3.22 2.97 1xy3D1 TYR 8 H -0.03 0.39 0.35 -0.55 8.29 8.45 1xy3D1 TYR 8 HA 0.00 0.08 0.51 -0.75 4.56 4.40 1xy3D1 TYR 8 HB2 -0.00 0.00 0.18 -0.04 3.06 3.20 1xy3D1 TYR 8 HB3 0.07 0.09 -0.36 -0.04 2.98 2.74 1xy3D1 TYR 8 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.99 1xy3D1 TYR 8 HE2 -0.06 0.00 -0.08 -0.04 6.85 6.67 1xy3D1 GLY 9 H 0.05 0.32 0.27 -0.55 8.43 8.52 1xy3D1 GLY 9 HA2 -0.41 -0.02 0.40 -0.51 4.01 3.47 1xy3D1 GLY 9 HA3 -0.30 0.43 0.83 -0.51 4.01 4.47 1xy3D1 LYS 10 H -0.15 0.32 0.34 -0.55 8.42 8.38 1xy3D1 LYS 10 HA -0.03 0.14 1.00 -0.75 4.32 4.68 1xy3D1 LYS 10 HB2 -0.06 -0.04 0.07 -0.04 1.87 1.81 1xy3D1 LYS 10 HB3 -0.07 -0.00 0.04 -0.04 1.79 1.72 1xy3D1 LYS 10 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.34 1xy3D1 LYS 10 HG3 -0.03 0.19 0.01 -0.04 1.46 1.59 1xy3D1 LYS 10 HD2 -0.00 0.04 0.11 -0.04 1.69 1.79 1xy3D1 LYS 10 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1xy3D1 LYS 10 HE2 0.00 -0.00 -0.23 -0.04 2.99 2.72 1xy3D1 LYS 10 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 1xy3D1 ASP 11 H -0.01 0.20 0.20 -0.55 8.40 8.24 1xy3D1 ASP 11 HA -0.03 0.15 1.00 -0.75 4.63 5.00 1xy3D1 ASP 11 HB2 -0.02 0.01 -0.09 -0.04 2.71 2.57 1xy3D1 ASP 11 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1xy3D1 ASN 12 H 0.00 0.12 0.07 -0.55 8.53 8.17 1xy3D1 ASN 12 HA 0.03 0.01 0.25 -0.75 4.76 4.29 1xy3D1 ASN 12 HB2 0.02 0.09 -0.18 -0.04 2.88 2.76 1xy3D1 ASN 12 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 1xy3D1 ASN 12 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1xy3D1 ASN 12 HD22 0.01 -0.03 -0.20 -0.04 7.74 7.48 1xy3D1 VAL 13 H 0.01 0.54 -0.07 -0.55 8.24 8.17 1xy3D1 VAL 13 HA 0.04 0.13 0.79 -0.75 4.13 4.34 1xy3D1 VAL 13 HB -0.03 -0.06 0.13 -0.04 2.12 2.13 1xy3D1 VAL 13 HG13 -0.16 0.02 -0.05 -0.04 0.97 0.74 1xy3D1 VAL 13 HG23 -0.05 0.00 -0.15 -0.04 0.95 0.71 1xy3D1 ARG 14 H 0.10 0.20 0.20 -0.55 8.46 8.41 1xy3D1 ARG 14 HA 0.13 0.16 0.80 -0.75 4.34 4.68 1xy3D1 ARG 14 HB2 0.10 -0.02 0.11 -0.04 1.90 2.06 1xy3D1 ARG 14 HB3 0.10 0.01 0.02 -0.04 1.80 1.89 1xy3D1 ARG 14 HG2 0.07 -0.04 -0.08 -0.04 1.67 1.58 1xy3D1 ARG 14 HG3 0.07 0.09 0.08 -0.04 1.67 1.87 1xy3D1 ARG 14 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 1xy3D1 ARG 14 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 1xy3D1 VAL 15 H 0.17 0.69 0.43 -0.55 8.24 8.98 1xy3D1 VAL 15 HA 0.23 0.15 0.95 -0.75 4.13 4.70 1xy3D1 VAL 15 HB 0.12 -0.04 0.04 -0.04 2.12 2.19 1xy3D1 VAL 15 HG13 0.15 0.01 -0.13 -0.04 0.97 0.96 1xy3D1 VAL 15 HG23 0.22 0.04 -0.32 -0.04 0.95 0.85 1xy3D1 TYR 16 H 0.21 0.25 0.20 -0.55 8.29 8.40 1xy3D1 TYR 16 HA 0.08 0.36 1.13 -0.75 4.56 5.37 1xy3D1 TYR 16 HB2 0.06 -0.02 -0.03 -0.04 3.06 3.03 1xy3D1 TYR 16 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 1xy3D1 TYR 16 HD2 -0.04 -0.02 -0.21 -0.04 7.15 6.85 1xy3D1 TYR 16 HE2 -0.22 -0.02 -0.14 -0.04 6.85 6.43 1xy3D1 LYS 17 H -0.33 0.68 0.40 -0.55 8.42 8.61 1xy3D1 LYS 17 HA -0.09 0.16 0.92 -0.75 4.32 4.56 1xy3D1 LYS 17 HB2 -0.09 -0.02 -0.12 -0.04 1.87 1.61 1xy3D1 LYS 17 HB3 -0.06 -0.09 0.05 -0.04 1.79 1.65 1xy3D1 LYS 17 HG2 -0.03 0.04 0.08 -0.04 1.46 1.51 1xy3D1 LYS 17 HG3 -0.04 0.03 0.08 -0.04 1.46 1.49 1xy3D1 LYS 17 HD2 -0.17 0.01 0.05 -0.04 1.69 1.54 1xy3D1 LYS 17 HD3 -0.12 -0.18 -0.02 -0.04 1.68 1.32 1xy3D1 LYS 17 HE2 -0.02 -0.09 0.05 -0.04 2.99 2.89 1xy3D1 LYS 17 HE3 -0.04 0.05 0.14 -0.04 2.99 3.11 1xy3D1 VAL 18 H -0.07 0.21 0.20 -0.55 8.24 8.03 1xy3D1 VAL 18 HA -0.20 0.29 1.20 -0.75 4.13 4.65 1xy3D1 VAL 18 HB -0.00 -0.03 -0.06 -0.04 2.12 1.98 1xy3D1 VAL 18 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.93 1xy3D1 VAL 18 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1xy3D1 HIS 19 H 0.06 0.67 0.38 -0.55 8.41 8.97 1xy3D1 HIS 19 HA 0.02 0.17 0.98 -0.75 4.63 5.05 1xy3D1 HIS 19 HB2 0.11 0.02 -0.02 -0.04 3.26 3.33 1xy3D1 HIS 19 HB3 0.07 -0.04 0.19 -0.04 3.20 3.38 1xy3D1 HIS 19 HD2 0.02 0.04 0.03 -0.04 6.97 7.01 1xy3D1 HIS 19 HE1 0.03 -0.06 -0.14 -0.04 7.75 7.54 1xy3D1 LYS 20 H -0.33 0.21 0.14 -0.55 8.42 7.89 1xy3D1 LYS 20 HA -0.11 0.28 1.05 -0.75 4.32 4.79 1xy3D1 LYS 20 HB2 -0.11 -0.03 0.03 -0.04 1.87 1.72 1xy3D1 LYS 20 HB3 -0.07 0.05 -0.11 -0.04 1.79 1.62 1xy3D1 LYS 20 HG2 -0.03 0.06 -0.23 -0.04 1.46 1.22 1xy3D1 LYS 20 HG3 -0.05 -0.03 -0.22 -0.04 1.46 1.13 1xy3D1 LYS 20 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 1xy3D1 LYS 20 HD3 -0.03 0.04 -0.09 -0.04 1.68 1.56 1xy3D1 LYS 20 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 1xy3D1 LYS 20 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1xy3D1 ASP 21 H -0.07 0.58 0.09 -0.55 8.40 8.45 1xy3D1 ASP 21 HA -0.09 0.13 0.90 -0.75 4.63 4.82 1xy3D1 ASP 21 HB2 0.05 0.16 0.05 -0.04 2.71 2.93 1xy3D1 ASP 21 HB3 0.01 -0.17 0.22 -0.04 2.70 2.72 1xy3D1 GLU 22 H -0.04 0.23 0.10 -0.55 8.60 8.34 1xy3D1 LYS 23 H -0.00 -0.02 -0.14 -0.55 8.42 7.71 1xy3D1 THR 24 H 0.01 0.01 0.02 -0.55 8.28 7.77 1xy3D1 THR 24 HA 0.00 0.14 0.44 -0.75 4.39 4.22 1xy3D1 THR 24 HB 0.01 0.07 0.09 -0.04 4.32 4.45 1xy3D1 THR 24 HG23 0.02 0.00 0.05 -0.04 1.22 1.24 1xy3D1 GLY 25 H 0.00 0.26 -0.31 -0.55 8.43 7.84 1xy3D1 GLY 25 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 1xy3D1 GLY 25 HA3 0.00 0.08 0.50 -0.51 4.01 4.09 1xy3D1 VAL 26 H 0.02 -0.12 -0.28 -0.55 8.24 7.31 1xy3D1 VAL 26 HA 0.04 0.15 0.64 -0.75 4.13 4.21 1xy3D1 VAL 26 HB 0.05 -0.15 0.07 -0.04 2.12 2.05 1xy3D1 VAL 26 HG13 0.08 0.02 -0.14 -0.04 0.97 0.89 1xy3D1 VAL 26 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1xy3D1 GLN 27 H 0.11 0.83 0.45 -0.55 8.47 9.32 1xy3D1 GLN 27 HA 0.09 0.30 1.16 -0.75 4.36 5.16 1xy3D1 GLN 27 HB2 0.22 0.02 0.17 -0.04 2.15 2.51 1xy3D1 GLN 27 HB3 0.12 -0.06 0.05 -0.04 2.02 2.08 1xy3D1 GLN 27 HG2 0.03 -0.06 -0.19 -0.04 2.40 2.13 1xy3D1 GLN 27 HG3 0.09 0.13 -0.14 -0.04 2.39 2.43 1xy3D1 GLN 27 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.80 1xy3D1 GLN 27 HE22 -0.02 0.00 -0.10 -0.04 7.69 7.54 1xy3D1 THR 28 H 0.12 0.57 0.38 -0.55 8.28 8.80 1xy3D1 THR 28 HA 0.06 0.19 0.95 -0.75 4.39 4.83 1xy3D1 THR 28 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 1xy3D1 THR 28 HG23 -0.33 0.01 -0.04 -0.04 1.22 0.82 1xy3D1 VAL 29 H -0.67 0.22 0.17 -0.55 8.24 7.41 1xy3D1 VAL 29 HA -0.48 0.33 1.29 -0.75 4.13 4.52 1xy3D1 VAL 29 HB -0.71 0.01 -0.03 -0.04 2.12 1.36 1xy3D1 VAL 29 HG13 -0.36 -0.00 -0.20 -0.04 0.97 0.36 1xy3D1 VAL 29 HG23 -1.05 -0.01 -0.10 -0.04 0.95 -0.24 1xy3D1 TYR 30 H -0.35 0.73 0.37 -0.55 8.29 8.49 1xy3D1 TYR 30 HA -0.06 0.16 0.96 -0.75 4.56 4.86 1xy3D1 TYR 30 HB2 -0.18 -0.02 0.12 -0.04 3.06 2.94 1xy3D1 TYR 30 HB3 -0.12 0.01 -0.03 -0.04 2.98 2.80 1xy3D1 TYR 30 HD2 -0.13 0.06 -0.11 -0.04 7.15 6.93 1xy3D1 TYR 30 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.59 1xy3D1 GLU 31 H 0.19 0.29 0.20 -0.55 8.60 8.74 1xy3D1 GLU 31 HA 0.19 0.42 1.27 -0.75 4.29 5.42 1xy3D1 GLU 31 HB2 0.55 -0.05 -0.12 -0.04 2.09 2.44 1xy3D1 GLU 31 HB3 0.38 -0.05 0.05 -0.04 1.99 2.34 1xy3D1 GLU 31 HG2 0.26 0.03 -0.04 -0.04 2.34 2.55 1xy3D1 GLU 31 HG3 0.36 0.01 -0.03 -0.04 2.34 2.63 1xy3D1 MET 32 H 0.17 0.68 0.44 -0.55 8.47 9.22 1xy3D1 MET 32 HA 0.12 0.14 1.00 -0.75 4.52 5.02 1xy3D1 MET 32 HB2 0.00 0.09 0.08 -0.04 2.15 2.28 1xy3D1 MET 32 HB3 0.02 -0.05 -0.19 -0.04 2.03 1.78 1xy3D1 MET 32 HG2 0.08 0.00 -0.00 -0.04 2.63 2.67 1xy3D1 MET 32 HG3 0.09 -0.03 -0.29 -0.04 2.56 2.29 1xy3D1 MET 32 HE3 -0.15 0.01 -0.16 -0.04 2.10 1.76 1xy3D1 THR 33 H 0.04 0.49 0.40 -0.55 8.28 8.66 1xy3D1 THR 33 HA 0.12 0.28 0.97 -0.75 4.39 5.01 1xy3D1 THR 33 HB 0.07 -0.06 0.09 -0.04 4.32 4.38 1xy3D1 THR 33 HG23 0.07 0.00 -0.20 -0.04 1.22 1.05 1xy3D1 VAL 34 H 0.06 0.71 0.30 -0.55 8.24 8.75 1xy3D1 VAL 34 HA 0.02 0.40 1.25 -0.75 4.13 5.04 1xy3D1 VAL 34 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 1xy3D1 VAL 34 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1xy3D1 VAL 34 HG23 0.16 0.02 -0.18 -0.04 0.95 0.90 1xy3D1 CYS 35 H -0.03 0.57 0.39 -0.55 8.50 8.90 1xy3D1 CYS 35 HA -0.04 0.22 0.94 -0.75 4.58 4.94 1xy3D1 CYS 35 HB2 -0.02 -0.17 0.06 -0.04 2.97 2.80 1xy3D1 CYS 35 HB3 -0.03 -0.00 0.13 -0.04 2.97 3.02 1xy3D1 VAL 36 H -0.10 0.53 0.33 -0.55 8.24 8.44 1xy3D1 VAL 36 HA -0.13 0.34 1.14 -0.75 4.13 4.72 1xy3D1 VAL 36 HB -0.25 -0.11 0.16 -0.04 2.12 1.88 1xy3D1 VAL 36 HG13 -0.56 0.00 -0.12 -0.04 0.97 0.25 1xy3D1 VAL 36 HG23 -0.09 0.00 -0.15 -0.04 0.95 0.68 1xy3D1 LEU 37 H -0.13 0.52 0.33 -0.55 8.37 8.54 1xy3D1 LEU 37 HA -0.23 0.19 0.84 -0.75 4.35 4.40 1xy3D1 LEU 37 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1xy3D1 LEU 37 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1xy3D1 LEU 37 HG -0.06 0.00 -0.35 -0.04 1.64 1.20 1xy3D1 LEU 37 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.69 1xy3D1 LEU 37 HD23 -0.07 0.03 -0.29 -0.04 0.89 0.52 1xy3D1 LEU 38 H -0.43 0.89 0.48 -0.55 8.37 8.77 1xy3D1 LEU 38 HA -0.23 0.27 1.15 -0.75 4.35 4.79 1xy3D1 LEU 38 HB2 -0.53 -0.02 0.11 -0.04 1.64 1.16 1xy3D1 LEU 38 HB3 -0.24 0.04 0.16 -0.04 1.64 1.56 1xy3D1 LEU 38 HG -0.63 -0.03 -0.00 -0.04 1.64 0.93 1xy3D1 LEU 38 HD13 -0.39 -0.00 -0.00 -0.04 0.93 0.50 1xy3D1 LEU 38 HD23 -0.61 0.03 -0.09 -0.04 0.89 0.18 1xy3D1 GLU 39 H -0.10 0.55 0.45 -0.55 8.60 8.96 1xy3D1 GLU 39 HA 0.06 0.21 0.80 -0.75 4.29 4.60 1xy3D1 GLU 39 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 1xy3D1 GLU 39 HB3 0.07 -0.00 0.10 -0.04 1.99 2.12 1xy3D1 GLU 39 HG2 0.08 0.33 0.22 -0.04 2.34 2.93 1xy3D1 GLU 39 HG3 0.19 -0.06 -0.34 -0.04 2.34 2.08 1xy3D1 GLY 40 H 0.06 0.30 0.25 -0.55 8.43 8.50 1xy3D1 GLY 40 HA2 0.17 0.05 0.39 -0.51 4.01 4.11 1xy3D1 GLY 40 HA3 -0.10 0.25 0.88 -0.51 4.01 4.54 1xy3D1 GLU 41 H 0.08 0.77 0.26 -0.55 8.60 9.16 1xy3D1 GLU 41 HA 0.12 0.07 0.76 -0.75 4.29 4.48 1xy3D1 GLU 41 HB2 0.20 0.02 0.29 -0.04 2.09 2.57 1xy3D1 GLU 41 HB3 0.13 -0.05 0.20 -0.04 1.99 2.22 1xy3D1 GLU 41 HG2 0.15 -0.00 0.04 -0.04 2.34 2.48 1xy3D1 GLU 41 HG3 0.36 0.05 0.09 -0.04 2.34 2.79 1xy3D1 ILE 42 H 0.11 0.44 -0.17 -0.55 8.25 8.09 1xy3D1 ILE 42 HA 0.13 0.22 0.81 -0.75 4.18 4.59 1xy3D1 ILE 42 HB 0.10 -0.03 0.02 -0.04 1.89 1.94 1xy3D1 ILE 42 HG12 0.14 0.03 -0.15 -0.04 1.49 1.46 1xy3D1 ILE 42 HG13 0.21 -0.01 -0.33 -0.04 1.21 1.03 1xy3D1 ILE 42 HG23 0.16 0.05 -0.26 -0.04 0.93 0.84 1xy3D1 ILE 42 HD13 0.29 0.02 -0.23 -0.04 0.88 0.93 1xy3D1 GLU 43 H 0.09 0.17 -0.05 -0.55 8.60 8.27 1xy3D1 GLU 43 HA 0.10 0.11 0.37 -0.75 4.29 4.12 1xy3D1 GLU 43 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 1xy3D1 GLU 43 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 1xy3D1 GLU 43 HG2 0.04 -0.09 -0.14 -0.04 2.34 2.11 1xy3D1 GLU 43 HG3 -0.02 0.04 0.07 -0.04 2.34 2.39 1xy3D1 THR 44 H 0.07 0.18 -0.24 -0.55 8.28 7.74 1xy3D1 THR 44 HA 0.05 0.05 0.42 -0.75 4.39 4.16 1xy3D1 THR 44 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 1xy3D1 THR 44 HG23 0.02 0.03 -0.00 -0.04 1.22 1.23 1xy3D1 SER 45 H 0.07 0.43 -0.43 -0.55 8.46 7.98 1xy3D1 SER 45 HA -0.07 -0.01 0.36 -0.75 4.49 4.02 1xy3D1 SER 45 HB2 -0.25 -0.04 -0.04 -0.04 3.95 3.59 1xy3D1 SER 45 HB3 -0.09 0.03 0.03 -0.04 3.93 3.85 1xy3D1 TYR 46 H 0.25 0.34 -0.24 -0.55 8.29 8.09 1xy3D1 TYR 46 HA -0.03 0.14 0.64 -0.75 4.56 4.55 1xy3D1 TYR 46 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 1xy3D1 TYR 46 HB3 -0.01 0.02 0.00 -0.04 2.98 2.94 1xy3D1 TYR 46 HD2 -0.02 0.06 0.02 -0.04 7.15 7.17 1xy3D1 TYR 46 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1xy3D1 THR 47 H 0.12 0.30 0.12 -0.55 8.28 8.27 1xy3D1 THR 47 HA 0.05 0.19 0.62 -0.75 4.39 4.50 1xy3D1 THR 47 HB 0.03 0.03 0.04 -0.04 4.32 4.38 1xy3D1 THR 47 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1xy3D1 LYS 48 H 0.02 0.48 0.07 -0.55 8.42 8.45 1xy3D1 LYS 48 HA 0.00 0.25 0.91 -0.75 4.32 4.73 1xy3D1 LYS 48 HB2 0.00 -0.06 0.01 -0.04 1.87 1.78 1xy3D1 LYS 48 HB3 0.00 0.02 0.12 -0.04 1.79 1.88 1xy3D1 LYS 48 HG2 0.02 -0.14 -0.09 -0.04 1.46 1.21 1xy3D1 LYS 48 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1xy3D1 LYS 48 HD2 0.01 0.12 -0.06 -0.04 1.69 1.72 1xy3D1 LYS 48 HD3 0.01 0.00 -0.26 -0.04 1.68 1.40 1xy3D1 LYS 48 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1xy3D1 LYS 48 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1xy3D1 ALA 49 H -0.01 0.15 -0.31 -0.55 8.40 7.68 1xy3D1 ALA 49 HA -0.06 0.19 0.26 -0.75 4.34 3.98 1xy3D1 ALA 49 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1xy3D1 ASP 50 H -0.03 0.32 -0.29 -0.55 8.40 7.86 1xy3D1 ASP 50 HA -0.03 0.15 0.70 -0.75 4.63 4.70 1xy3D1 ASP 50 HB2 -0.01 0.13 -0.11 -0.04 2.71 2.68 1xy3D1 ASP 50 HB3 -0.01 -0.11 -0.18 -0.04 2.70 2.36 1xy3D1 ASN 51 H -0.04 0.30 0.11 -0.55 8.53 8.34 1xy3D1 ASN 51 HA -0.08 0.14 0.56 -0.75 4.76 4.62 1xy3D1 ASN 51 HB2 -0.04 0.04 0.06 -0.04 2.88 2.89 1xy3D1 ASN 51 HB3 -0.06 0.01 0.09 -0.04 2.79 2.79 1xy3D1 ASN 51 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 1xy3D1 ASN 51 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 1xy3D1 SER 52 H -0.04 0.09 -0.24 -0.55 8.46 7.73 1xy3D1 SER 52 HA -0.04 0.12 0.36 -0.75 4.49 4.18 1xy3D1 SER 52 HB2 -0.05 0.06 0.03 -0.04 3.95 3.95 1xy3D1 SER 52 HB3 -0.03 0.01 0.07 -0.04 3.93 3.94 1xy3D1 VAL 53 H -0.04 0.12 -0.52 -0.55 8.24 7.25 1xy3D1 VAL 53 HA -0.21 0.17 0.60 -0.75 4.13 3.93 1xy3D1 VAL 53 HB 0.14 0.04 0.13 -0.04 2.12 2.38 1xy3D1 VAL 53 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.82 1xy3D1 VAL 53 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.77 1xy3D1 ILE 54 H -0.03 0.58 -0.45 -0.55 8.25 7.80 1xy3D1 ILE 54 HA -0.00 0.14 0.88 -0.75 4.18 4.44 1xy3D1 ILE 54 HB -0.09 0.16 0.15 -0.04 1.89 2.07 1xy3D1 ILE 54 HG12 -0.12 -0.09 -0.15 -0.04 1.49 1.09 1xy3D1 ILE 54 HG13 -0.20 -0.00 -0.04 -0.04 1.21 0.92 1xy3D1 ILE 54 HG23 -0.18 -0.04 -0.39 -0.04 0.93 0.29 1xy3D1 ILE 54 HD13 -0.45 0.01 -0.11 -0.04 0.88 0.29 1xy3D1 VAL 55 H 0.13 0.20 0.04 -0.55 8.24 8.07 1xy3D1 VAL 55 HA -0.04 0.11 0.56 -0.75 4.13 4.00 1xy3D1 VAL 55 HB -0.07 -0.03 0.10 -0.04 2.12 2.08 1xy3D1 VAL 55 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1xy3D1 VAL 55 HG23 -0.60 0.03 -0.06 -0.04 0.95 0.28 1xy3D1 ALA 56 H 0.03 0.21 0.13 -0.55 8.40 8.22 1xy3D1 ALA 56 HA 0.05 0.08 0.36 -0.75 4.34 4.08 1xy3D1 ALA 56 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1xy3D1 THR 57 H 0.10 0.22 0.18 -0.55 8.28 8.23 1xy3D1 THR 57 HA 0.03 0.11 0.35 -0.75 4.39 4.12 1xy3D1 THR 57 HB 0.02 0.03 -0.08 -0.04 4.32 4.25 1xy3D1 THR 57 HG23 0.17 0.02 0.06 -0.04 1.22 1.43 1xy3D1 ASP 58 H 0.04 0.10 -0.23 -0.55 8.40 7.77 1xy3D1 ASP 58 HA 0.03 0.11 0.38 -0.75 4.63 4.40 1xy3D1 ASP 58 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 1xy3D1 ASP 58 HB3 0.03 -0.01 0.01 -0.04 2.70 2.70 1xy3D1 SER 59 H 0.05 0.25 -0.43 -0.55 8.46 7.79 1xy3D1 SER 59 HA 0.07 0.07 0.50 -0.75 4.49 4.37 1xy3D1 SER 59 HB2 0.08 0.19 0.02 -0.04 3.95 4.20 1xy3D1 SER 59 HB3 0.11 0.01 0.06 -0.04 3.93 4.06 1xy3D1 ILE 60 H 0.05 0.29 -0.30 -0.55 8.25 7.74 1xy3D1 ILE 60 HA 0.25 0.07 0.48 -0.75 4.18 4.22 1xy3D1 ILE 60 HB -0.05 0.14 0.20 -0.04 1.89 2.15 1xy3D1 ILE 60 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.40 1xy3D1 ILE 60 HG13 -0.01 0.10 -0.16 -0.04 1.21 1.09 1xy3D1 ILE 60 HG23 -0.17 -0.01 0.00 -0.04 0.93 0.71 1xy3D1 ILE 60 HD13 -0.42 -0.02 0.00 -0.04 0.88 0.40 1xy3D1 LYS 61 H -0.00 0.41 -0.17 -0.55 8.42 8.11 1xy3D1 LYS 61 HA -0.17 0.05 0.48 -0.75 4.32 3.93 1xy3D1 LYS 61 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 1xy3D1 LYS 61 HB3 -0.02 0.14 0.18 -0.04 1.79 2.05 1xy3D1 LYS 61 HG2 -0.17 0.00 -0.26 -0.04 1.46 0.99 1xy3D1 LYS 61 HG3 -0.23 -0.01 0.05 -0.04 1.46 1.22 1xy3D1 LYS 61 HD2 0.15 0.01 0.01 -0.04 1.69 1.82 1xy3D1 LYS 61 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1xy3D1 LYS 61 HE2 0.05 0.11 0.06 -0.04 2.99 3.17 1xy3D1 LYS 61 HE3 0.15 -0.00 -0.03 -0.04 2.99 3.07 1xy3D1 ASN 62 H 0.02 0.31 -0.24 -0.55 8.53 8.07 1xy3D1 ASN 62 HA 0.12 0.05 0.48 -0.75 4.76 4.66 1xy3D1 ASN 62 HB2 0.06 0.04 0.23 -0.04 2.88 3.17 1xy3D1 ASN 62 HB3 0.07 -0.00 -0.01 -0.04 2.79 2.80 1xy3D1 ASN 62 HD21 0.06 -0.02 -0.02 -0.04 7.03 7.01 1xy3D1 ASN 62 HD22 0.06 -0.02 -0.00 -0.04 7.74 7.74 1xy3D1 THR 63 H 0.05 0.56 -0.14 -0.55 8.28 8.19 1xy3D1 THR 63 HA -0.06 0.01 0.35 -0.75 4.39 3.94 1xy3D1 THR 63 HB 0.16 0.09 0.11 -0.04 4.32 4.63 1xy3D1 THR 63 HG23 -0.61 -0.01 -0.13 -0.04 1.22 0.43 1xy3D1 ILE 64 H -0.05 0.35 -0.45 -0.55 8.25 7.55 1xy3D1 ILE 64 HA 0.03 0.02 0.38 -0.75 4.18 3.86 1xy3D1 ILE 64 HB -0.25 0.13 0.12 -0.04 1.89 1.84 1xy3D1 ILE 64 HG12 0.01 -0.05 -0.04 -0.04 1.49 1.36 1xy3D1 ILE 64 HG13 0.04 0.09 0.04 -0.04 1.21 1.33 1xy3D1 ILE 64 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.69 1xy3D1 ILE 64 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.64 1xy3D1 TYR 65 H -0.14 0.39 -0.18 -0.55 8.29 7.81 1xy3D1 TYR 65 HA 0.05 0.04 0.41 -0.75 4.56 4.31 1xy3D1 TYR 65 HB2 0.03 0.10 0.20 -0.04 3.06 3.35 1xy3D1 TYR 65 HB3 0.03 -0.02 0.02 -0.04 2.98 2.97 1xy3D1 TYR 65 HD2 0.04 -0.04 0.01 -0.04 7.15 7.12 1xy3D1 TYR 65 HE2 0.04 0.03 -0.00 -0.04 6.85 6.89 1xy3D1 ILE 66 H 0.11 0.59 -0.05 -0.55 8.25 8.35 1xy3D1 ILE 66 HA 0.06 0.02 0.34 -0.75 4.18 3.83 1xy3D1 ILE 66 HB -0.02 0.06 0.12 -0.04 1.89 2.00 1xy3D1 ILE 66 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 1xy3D1 ILE 66 HG13 0.08 0.11 0.06 -0.04 1.21 1.42 1xy3D1 ILE 66 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1xy3D1 ILE 66 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 1xy3D1 THR 67 H 0.01 0.59 -0.32 -0.55 8.28 8.01 1xy3D1 THR 67 HA -0.01 -0.00 0.38 -0.75 4.39 4.01 1xy3D1 THR 67 HB 0.12 0.10 0.09 -0.04 4.32 4.59 1xy3D1 THR 67 HG23 0.08 -0.03 -0.16 -0.04 1.22 1.07 1xy3D1 ALA 68 H 0.16 0.51 -0.17 -0.55 8.40 8.35 1xy3D1 ALA 68 HA -0.11 0.02 0.32 -0.75 4.34 3.83 1xy3D1 ALA 68 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.38 1xy3D1 LYS 69 H 0.05 0.31 -0.49 -0.55 8.42 7.73 1xy3D1 LYS 69 HA -0.00 0.06 0.62 -0.75 4.32 4.25 1xy3D1 LYS 69 HB2 0.03 -0.04 0.06 -0.04 1.87 1.87 1xy3D1 LYS 69 HB3 0.03 0.12 0.14 -0.04 1.79 2.04 1xy3D1 LYS 69 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.34 1xy3D1 LYS 69 HG3 0.01 0.01 -0.21 -0.04 1.46 1.23 1xy3D1 LYS 69 HD2 0.00 0.03 0.15 -0.04 1.69 1.83 1xy3D1 LYS 69 HD3 0.01 -0.01 0.08 -0.04 1.68 1.71 1xy3D1 LYS 69 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1xy3D1 LYS 69 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1xy3D1 GLN 70 H 0.02 0.31 -0.12 -0.55 8.47 8.13 1xy3D1 GLN 70 HA 0.00 0.14 0.81 -0.75 4.36 4.56 1xy3D1 GLN 70 HB2 -0.00 0.03 0.06 -0.04 2.15 2.19 1xy3D1 GLN 70 HB3 -0.00 -0.08 0.11 -0.04 2.02 2.00 1xy3D1 GLN 70 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.27 1xy3D1 GLN 70 HG3 0.00 0.14 0.00 -0.04 2.39 2.49 1xy3D1 GLN 70 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1xy3D1 GLN 70 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1xy3D1 ASN 71 H 0.01 0.35 -0.15 -0.55 8.53 8.20 1xy3D1 ASN 71 HA -0.00 0.17 0.93 -0.75 4.76 5.10 1xy3D1 ASN 71 HB2 0.14 0.06 -0.07 -0.04 2.88 2.96 1xy3D1 ASN 71 HB3 0.06 -0.01 0.06 -0.04 2.79 2.85 1xy3D1 ASN 71 HD21 -0.00 -0.06 -0.15 -0.04 7.03 6.78 1xy3D1 ASN 71 HD22 0.04 0.29 -0.04 -0.04 7.74 7.99 1xy3D1 PRO 72 HA -0.15 0.09 0.54 -0.51 4.44 4.41 1xy3D1 PRO 72 HB2 -0.11 0.10 0.03 -0.04 2.28 2.25 1xy3D1 PRO 72 HB3 -0.08 0.04 0.10 -0.04 2.02 2.03 1xy3D1 PRO 72 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.96 1xy3D1 PRO 72 HG3 -0.03 0.04 0.06 -0.04 2.03 2.05 1xy3D1 PRO 72 HD2 0.01 0.06 0.17 -0.04 3.68 3.89 1xy3D1 PRO 72 HD3 -0.02 0.17 0.17 -0.04 3.65 3.92 1xy3D1 VAL 73 H -0.37 0.17 0.13 -0.55 8.24 7.62 1xy3D1 VAL 73 HA -0.62 0.16 0.64 -0.75 4.13 3.55 1xy3D1 VAL 73 HB -0.58 -0.06 0.04 -0.04 2.12 1.49 1xy3D1 VAL 73 HG13 -0.72 0.06 -0.06 -0.04 0.97 0.21 1xy3D1 VAL 73 HG23 -0.52 -0.00 -0.09 -0.04 0.95 0.30 1xy3D1 THR 74 H -0.30 0.17 -0.25 -0.55 8.28 7.35 1xy3D1 THR 74 HA -0.17 -0.02 0.59 -0.75 4.39 4.04 1xy3D1 THR 74 HB -0.63 0.03 -0.19 -0.04 4.32 3.48 1xy3D1 THR 74 HG23 -0.22 0.01 -0.13 -0.04 1.22 0.84 1xy3D1 PRO 75 HA -0.07 0.19 0.39 -0.51 4.44 4.44 1xy3D1 PRO 75 HB2 -0.00 -0.10 0.01 -0.04 2.28 2.15 1xy3D1 PRO 75 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 1xy3D1 PRO 75 HG2 0.10 -0.16 0.04 -0.04 2.03 1.96 1xy3D1 PRO 75 HG3 0.28 0.20 0.14 -0.04 2.03 2.60 1xy3D1 PRO 75 HD2 0.02 0.07 0.07 -0.04 3.68 3.80 1xy3D1 PRO 75 HD3 0.03 0.19 0.37 -0.04 3.65 4.19 1xy3D1 PRO 76 HA 0.03 0.20 0.32 -0.51 4.44 4.47 1xy3D1 PRO 76 HB2 -0.07 0.03 -0.12 -0.04 2.28 2.08 1xy3D1 PRO 76 HB3 -0.05 0.12 0.05 -0.04 2.02 2.09 1xy3D1 PRO 76 HG2 -0.10 -0.03 -0.03 -0.04 2.03 1.83 1xy3D1 PRO 76 HG3 -0.12 0.15 -0.00 -0.04 2.03 2.01 1xy3D1 PRO 76 HD2 -0.08 0.05 0.18 -0.04 3.68 3.79 1xy3D1 PRO 76 HD3 -0.11 0.22 0.20 -0.04 3.65 3.93 1xy3D1 GLU 77 H -0.22 0.11 -0.37 -0.55 8.60 7.57 1xy3D1 GLU 77 HA -0.30 0.07 0.29 -0.75 4.29 3.60 1xy3D1 GLU 77 HB2 -1.12 -0.03 -0.04 -0.04 2.09 0.86 1xy3D1 GLU 77 HB3 -1.40 0.05 -0.13 -0.04 1.99 0.47 1xy3D1 GLU 77 HG2 -0.75 0.04 -0.06 -0.04 2.34 1.53 1xy3D1 GLU 77 HG3 -0.31 -0.00 -0.07 -0.04 2.34 1.92 1xy3D1 LEU 78 H -0.16 0.35 -0.39 -0.55 8.37 7.62 1xy3D1 LEU 78 HA -0.13 0.06 0.50 -0.75 4.35 4.03 1xy3D1 LEU 78 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 1xy3D1 LEU 78 HB3 -0.01 0.18 -0.03 -0.04 1.64 1.73 1xy3D1 LEU 78 HG -0.01 -0.01 -0.33 -0.04 1.64 1.25 1xy3D1 LEU 78 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1xy3D1 LEU 78 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 1xy3D1 PHE 79 H 0.07 0.43 -0.14 -0.55 8.34 8.15 1xy3D1 PHE 79 HA -0.08 0.09 0.25 -0.75 4.62 4.12 1xy3D1 PHE 79 HB2 -0.11 0.12 -0.03 -0.04 3.15 3.08 1xy3D1 PHE 79 HB3 -0.11 -0.00 -0.03 -0.04 3.06 2.88 1xy3D1 PHE 79 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 1xy3D1 PHE 79 HE2 -0.04 -0.01 -0.26 -0.04 7.38 7.03 1xy3D1 PHE 79 HZ -0.02 0.08 -0.08 -0.04 7.32 7.26 1xy3D1 GLY 80 H -0.09 0.53 -0.48 -0.55 8.43 7.85 1xy3D1 GLY 80 HA2 -0.33 0.02 0.32 -0.51 4.01 3.50 1xy3D1 GLY 80 HA3 -0.16 0.07 0.15 -0.51 4.01 3.56 1xy3D1 SER 81 H -0.15 0.37 -0.34 -0.55 8.46 7.79 1xy3D1 SER 81 HA -0.09 0.02 0.35 -0.75 4.49 4.01 1xy3D1 SER 81 HB2 -0.12 0.14 0.13 -0.04 3.95 4.06 1xy3D1 SER 81 HB3 -0.09 -0.12 -0.05 -0.04 3.93 3.64 1xy3D1 ILE 82 H -0.13 0.58 -0.21 -0.55 8.25 7.95 1xy3D1 ILE 82 HA -0.06 -0.02 0.38 -0.75 4.18 3.73 1xy3D1 ILE 82 HB -0.09 0.14 0.09 -0.04 1.89 1.99 1xy3D1 ILE 82 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.36 1xy3D1 ILE 82 HG13 -0.04 -0.07 -0.05 -0.04 1.21 1.01 1xy3D1 ILE 82 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 1xy3D1 ILE 82 HD13 0.02 0.00 -0.16 -0.04 0.88 0.71 1xy3D1 LEU 83 H -0.35 0.63 -0.12 -0.55 8.37 7.98 1xy3D1 LEU 83 HA -0.17 0.01 0.28 -0.75 4.35 3.72 1xy3D1 LEU 83 HB2 -0.77 0.13 0.07 -0.04 1.64 1.03 1xy3D1 LEU 83 HB3 -0.32 0.07 0.03 -0.04 1.64 1.38 1xy3D1 LEU 83 HG 0.05 -0.05 -0.16 -0.04 1.64 1.44 1xy3D1 LEU 83 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1xy3D1 LEU 83 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.49 1xy3D1 GLY 84 H -0.10 0.47 -0.41 -0.55 8.43 7.84 1xy3D1 GLY 84 HA2 0.08 -0.02 0.40 -0.51 4.01 3.96 1xy3D1 GLY 84 HA3 -0.03 0.07 0.23 -0.51 4.01 3.76 1xy3D1 THR 85 H -0.02 0.63 -0.12 -0.55 8.28 8.23 1xy3D1 THR 85 HA -0.00 0.00 0.38 -0.75 4.39 4.02 1xy3D1 THR 85 HB -0.02 0.13 0.15 -0.04 4.32 4.53 1xy3D1 THR 85 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 1xy3D1 HIS 86 H 0.04 0.57 -0.19 -0.55 8.41 8.28 1xy3D1 HIS 86 HA -0.14 -0.00 0.29 -0.75 4.63 4.02 1xy3D1 HIS 86 HB2 -0.19 0.01 0.04 -0.04 3.26 3.09 1xy3D1 HIS 86 HB3 -0.29 0.18 0.07 -0.04 3.20 3.12 1xy3D1 HIS 86 HD2 -0.19 0.01 -0.02 -0.04 6.97 6.71 1xy3D1 HIS 86 HE1 -0.36 -0.03 -0.08 -0.04 7.75 7.24 1xy3D1 PHE 87 H 0.15 0.34 -0.37 -0.55 8.34 7.91 1xy3D1 PHE 87 HA -0.03 0.01 0.46 -0.75 4.62 4.31 1xy3D1 PHE 87 HB2 -0.02 0.15 0.09 -0.04 3.15 3.32 1xy3D1 PHE 87 HB3 0.01 -0.04 -0.00 -0.04 3.06 2.98 1xy3D1 PHE 87 HD2 0.10 0.12 0.06 -0.04 7.28 7.53 1xy3D1 PHE 87 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 1xy3D1 PHE 87 HZ -0.01 0.00 0.01 -0.04 7.32 7.28 1xy3D1 ILE 88 H 0.05 0.33 -0.14 -0.55 8.25 7.95 1xy3D1 ILE 88 HA -0.00 0.19 0.48 -0.75 4.18 4.09 1xy3D1 ILE 88 HB 0.02 0.01 0.04 -0.04 1.89 1.93 1xy3D1 ILE 88 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 1xy3D1 ILE 88 HG13 -0.01 0.15 -0.15 -0.04 1.21 1.15 1xy3D1 ILE 88 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 1xy3D1 ILE 88 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.66 1xy3D1 GLU 89 H -0.12 0.25 -0.44 -0.55 8.60 7.74 1xy3D1 GLU 89 HA -0.07 0.13 0.68 -0.75 4.29 4.28 1xy3D1 GLU 89 HB2 -0.14 0.09 0.03 -0.04 2.09 2.03 1xy3D1 GLU 89 HB3 -0.12 -0.05 -0.07 -0.04 1.99 1.72 1xy3D1 GLU 89 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1xy3D1 GLU 89 HG3 -0.04 0.01 -0.11 -0.04 2.34 2.16 1xy3D1 LYS 90 H -0.39 0.50 0.07 -0.55 8.42 8.05 1xy3D1 LYS 90 HA -0.35 0.07 0.59 -0.75 4.32 3.88 1xy3D1 LYS 90 HB2 -0.76 -0.02 0.10 -0.04 1.87 1.15 1xy3D1 LYS 90 HB3 -0.99 0.04 0.13 -0.04 1.79 0.93 1xy3D1 LYS 90 HG2 -1.07 -0.05 -0.06 -0.04 1.46 0.23 1xy3D1 LYS 90 HG3 -0.86 -0.02 -0.04 -0.04 1.46 0.50 1xy3D1 LYS 90 HD2 -0.30 0.02 0.02 -0.04 1.69 1.39 1xy3D1 LYS 90 HD3 -0.21 -0.03 -0.01 -0.04 1.68 1.39 1xy3D1 LYS 90 HE2 -0.23 0.01 0.06 -0.04 2.99 2.79 1xy3D1 LYS 90 HE3 -0.13 -0.01 0.02 -0.04 2.99 2.83 1xy3D1 TYR 91 H -0.15 0.43 -0.12 -0.55 8.29 7.90 1xy3D1 TYR 91 HA 0.03 0.13 1.05 -0.75 4.56 5.01 1xy3D1 TYR 91 HB2 -0.08 0.13 0.19 -0.04 3.06 3.25 1xy3D1 TYR 91 HB3 0.02 -0.13 0.05 -0.04 2.98 2.88 1xy3D1 TYR 91 HD2 0.10 0.06 0.04 -0.04 7.15 7.31 1xy3D1 TYR 91 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 1xy3D1 ASN 92 H 0.16 0.17 0.12 -0.55 8.53 8.44 1xy3D1 ASN 92 HA 0.07 0.19 0.36 -0.75 4.76 4.62 1xy3D1 ASN 92 HB2 0.12 -0.06 0.14 -0.04 2.88 3.04 1xy3D1 ASN 92 HB3 0.11 -0.00 -0.05 -0.04 2.79 2.81 1xy3D1 ASN 92 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1xy3D1 ASN 92 HD22 0.04 -0.03 0.05 -0.04 7.74 7.76 1xy3D1 HIS 93 H 0.47 0.01 -0.22 -0.55 8.41 8.12 1xy3D1 HIS 93 HA -0.02 0.21 0.77 -0.75 4.63 4.83 1xy3D1 HIS 93 HB2 0.02 -0.08 0.17 -0.04 3.26 3.33 1xy3D1 HIS 93 HB3 0.03 0.01 0.05 -0.04 3.20 3.25 1xy3D1 HIS 93 HD2 0.01 0.03 -0.12 -0.04 6.97 6.84 1xy3D1 HIS 93 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 1xy3D1 ILE 94 H -0.28 0.30 -0.27 -0.55 8.25 7.45 1xy3D1 ILE 94 HA -0.39 0.06 0.89 -0.75 4.18 3.99 1xy3D1 ILE 94 HB -0.08 0.24 0.15 -0.04 1.89 2.16 1xy3D1 ILE 94 HG12 -0.50 -0.10 -0.03 -0.04 1.49 0.82 1xy3D1 ILE 94 HG13 -0.18 -0.02 0.01 -0.04 1.21 0.98 1xy3D1 ILE 94 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.78 1xy3D1 ILE 94 HD13 -0.36 -0.00 -0.21 -0.04 0.88 0.27 1xy3D1 HIS 95 H -0.15 0.37 0.41 -0.55 8.41 8.50 1xy3D1 HIS 95 HA -0.01 0.26 0.97 -0.75 4.63 5.09 1xy3D1 HIS 95 HB2 -0.00 -0.05 0.02 -0.04 3.26 3.20 1xy3D1 HIS 95 HB3 -0.00 -0.02 0.21 -0.04 3.20 3.35 1xy3D1 HIS 95 HD2 0.02 -0.15 -0.01 -0.04 6.97 6.79 1xy3D1 HIS 95 HE1 0.04 0.21 0.07 -0.04 7.75 8.02 1xy3D1 ALA 96 H -0.07 0.31 0.29 -0.55 8.40 8.40 1xy3D1 ALA 96 HA -0.10 0.31 0.82 -0.75 4.34 4.62 1xy3D1 ALA 96 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.29 1xy3D1 ALA 97 H -0.31 0.57 0.35 -0.55 8.40 8.47 1xy3D1 ALA 97 HA -0.30 0.21 0.97 -0.75 4.34 4.46 1xy3D1 ALA 97 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.36 1xy3D1 HIS 98 H -0.18 0.57 0.32 -0.55 8.41 8.57 1xy3D1 HIS 98 HA -0.06 0.24 1.09 -0.75 4.63 5.14 1xy3D1 HIS 98 HB2 -0.09 -0.07 0.18 -0.04 3.26 3.25 1xy3D1 HIS 98 HB3 -0.06 0.02 0.00 -0.04 3.20 3.12 1xy3D1 HIS 98 HD2 -0.07 0.05 -0.24 -0.04 6.97 6.66 1xy3D1 HIS 98 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.58 1xy3D1 VAL 99 H -0.03 0.72 0.31 -0.55 8.24 8.69 1xy3D1 VAL 99 HA -0.07 0.36 1.25 -0.75 4.13 4.91 1xy3D1 VAL 99 HB -0.09 -0.03 0.14 -0.04 2.12 2.10 1xy3D1 VAL 99 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.67 1xy3D1 VAL 99 HG23 -0.10 -0.01 -0.15 -0.04 0.95 0.66 1xy3D1 ASN 100 H -0.05 0.67 0.44 -0.55 8.53 9.05 1xy3D1 ASN 100 HA -0.05 0.29 1.21 -0.75 4.76 5.45 1xy3D1 ASN 100 HB2 -0.04 -0.00 -0.05 -0.04 2.88 2.76 1xy3D1 ASN 100 HB3 -0.03 -0.09 0.12 -0.04 2.79 2.75 1xy3D1 ASN 100 HD21 -0.05 -0.02 -0.14 -0.04 7.03 6.78 1xy3D1 ASN 100 HD22 -0.04 -0.03 -0.30 -0.04 7.74 7.33 1xy3D1 ILE 101 H -0.05 0.60 0.38 -0.55 8.25 8.63 1xy3D1 ILE 101 HA -0.01 0.34 1.19 -0.75 4.18 4.95 1xy3D1 ILE 101 HB -0.03 -0.05 0.08 -0.04 1.89 1.84 1xy3D1 ILE 101 HG12 0.05 0.07 -0.10 -0.04 1.49 1.47 1xy3D1 ILE 101 HG13 -0.03 -0.08 -0.47 -0.04 1.21 0.59 1xy3D1 ILE 101 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 1xy3D1 ILE 101 HD13 0.11 0.02 -0.14 -0.04 0.88 0.83 1xy3D1 VAL 102 H -0.04 0.56 0.34 -0.55 8.24 8.55 1xy3D1 VAL 102 HA -0.13 0.14 0.93 -0.75 4.13 4.32 1xy3D1 VAL 102 HB -0.08 -0.03 0.21 -0.04 2.12 2.18 1xy3D1 VAL 102 HG13 -0.34 -0.01 -0.19 -0.04 0.97 0.39 1xy3D1 VAL 102 HG23 -0.06 -0.00 -0.15 -0.04 0.95 0.70 1xy3D1 CYS 103 H -0.18 0.44 0.24 -0.55 8.50 8.46 1xy3D1 CYS 103 HA -0.16 0.20 1.18 -0.75 4.58 5.04 1xy3D1 CYS 103 HB2 -0.15 -0.01 0.33 -0.04 2.97 3.10 1xy3D1 CYS 103 HB3 -0.10 0.07 0.07 -0.04 2.97 2.97 1xy3D1 HIS 104 H -0.08 0.59 0.40 -0.55 8.41 8.77 1xy3D1 HIS 104 HA -0.12 0.15 0.75 -0.75 4.63 4.66 1xy3D1 HIS 104 HB2 -0.20 0.01 0.04 -0.04 3.26 3.07 1xy3D1 HIS 104 HB3 -0.30 0.01 0.09 -0.04 3.20 2.95 1xy3D1 HIS 104 HD2 0.01 0.07 -0.31 -0.04 6.97 6.70 1xy3D1 HIS 104 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.57 1xy3D1 ARG 105 H -0.15 0.21 0.23 -0.55 8.46 8.20 1xy3D1 ARG 105 HA -0.06 0.11 0.80 -0.75 4.34 4.44 1xy3D1 ARG 105 HB2 -0.10 0.08 0.27 -0.04 1.90 2.11 1xy3D1 ARG 105 HB3 -0.01 -0.11 0.06 -0.04 1.80 1.71 1xy3D1 ARG 105 HG2 0.03 -0.03 0.00 -0.04 1.67 1.63 1xy3D1 ARG 105 HG3 -0.02 0.13 0.04 -0.04 1.67 1.78 1xy3D1 ARG 105 HD2 0.09 0.02 -0.05 -0.04 3.22 3.24 1xy3D1 ARG 105 HD3 0.01 0.05 0.02 -0.04 3.22 3.26 1xy3D1 TRP 106 H 0.10 0.23 0.06 -0.55 7.97 7.82 1xy3D1 TRP 106 HA 0.05 0.17 0.69 -0.75 4.62 4.77 1xy3D1 TRP 106 HB2 -0.19 0.07 0.08 -0.04 3.23 3.15 1xy3D1 TRP 106 HB3 -0.31 -0.03 0.06 -0.04 3.23 2.92 1xy3D1 TRP 106 HD1 -0.06 -0.04 -0.19 -0.04 7.22 6.89 1xy3D1 TRP 106 HE1 0.06 -0.02 -0.13 -0.04 10.20 10.07 1xy3D1 TRP 106 HE3 0.11 -0.02 -0.35 -0.04 7.59 7.30 1xy3D1 TRP 106 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.33 1xy3D1 TRP 106 HZ3 0.07 -0.06 -0.15 -0.04 7.13 6.95 1xy3D1 TRP 106 HH2 0.03 -0.01 -0.04 -0.04 7.19 7.13 1xy3D1 THR 107 H 0.24 0.33 0.12 -0.55 8.28 8.43 1xy3D1 THR 107 HA 0.21 0.06 0.68 -0.75 4.39 4.58 1xy3D1 THR 107 HB 0.15 0.00 0.16 -0.04 4.32 4.60 1xy3D1 THR 107 HG23 0.12 0.06 -0.06 -0.04 1.22 1.30 1xy3D1 ARG 108 H 0.22 0.09 0.24 -0.55 8.46 8.46 1xy3D1 ARG 108 HA 0.06 0.15 0.56 -0.75 4.34 4.35 1xy3D1 ARG 108 HB2 0.18 0.00 0.20 -0.04 1.90 2.23 1xy3D1 ARG 108 HB3 0.08 -0.08 0.15 -0.04 1.80 1.92 1xy3D1 ARG 108 HG2 -0.03 0.04 -0.04 -0.04 1.67 1.60 1xy3D1 ARG 108 HG3 -0.20 0.07 0.18 -0.04 1.67 1.67 1xy3D1 ARG 108 HD2 0.02 -0.14 -0.03 -0.04 3.22 3.03 1xy3D1 ARG 108 HD3 -0.03 0.36 -0.09 -0.04 3.22 3.42 1xy3D1 MET 109 H -0.14 0.52 0.32 -0.55 8.47 8.63 1xy3D1 MET 109 HA 0.02 0.08 0.50 -0.75 4.52 4.36 1xy3D1 MET 109 HB2 -0.14 0.04 -0.00 -0.04 2.15 2.00 1xy3D1 MET 109 HB3 -0.06 -0.03 -0.15 -0.04 2.03 1.74 1xy3D1 MET 109 HG2 0.01 -0.00 -0.07 -0.04 2.63 2.53 1xy3D1 MET 109 HG3 0.02 -0.01 -0.28 -0.04 2.56 2.26 1xy3D1 MET 109 HE3 0.01 -0.04 -0.17 -0.04 2.10 1.86 1xy3D1 ASP 110 H 0.01 0.18 0.08 -0.55 8.40 8.12 1xy3D1 ASP 110 HA 0.01 0.25 0.71 -0.75 4.63 4.84 1xy3D1 ASP 110 HB2 0.02 -0.00 0.11 -0.04 2.71 2.79 1xy3D1 ASP 110 HB3 0.02 -0.10 -0.08 -0.04 2.70 2.50 1xy3D1 ILE 111 H 0.02 0.65 0.16 -0.55 8.25 8.53 1xy3D1 ILE 111 HA 0.01 0.10 0.89 -0.75 4.18 4.43 1xy3D1 ILE 111 HB 0.08 0.08 0.15 -0.04 1.89 2.16 1xy3D1 ILE 111 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 1xy3D1 ILE 111 HG13 -0.03 0.02 -0.03 -0.04 1.21 1.12 1xy3D1 ILE 111 HG23 0.02 0.00 -0.10 -0.04 0.93 0.82 1xy3D1 ILE 111 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.55 1xy3D1 ASP 112 H 0.01 0.18 0.15 -0.55 8.40 8.20 1xy3D1 ASP 112 HA 0.01 0.03 0.33 -0.75 4.63 4.24 1xy3D1 ASP 112 HB2 0.00 0.28 0.01 -0.04 2.71 2.96 1xy3D1 ASP 112 HB3 0.00 0.01 0.22 -0.04 2.70 2.90 1xy3D1 GLY 113 H 0.01 0.09 -0.21 -0.55 8.43 7.76 1xy3D1 GLY 113 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 1xy3D1 GLY 113 HA3 0.01 0.09 0.36 -0.51 4.01 3.95 1xy3D1 LYS 114 H 0.00 0.14 -0.81 -0.55 8.42 7.20 1xy3D1 LYS 114 HA -0.00 0.22 0.81 -0.75 4.32 4.60 1xy3D1 LYS 114 HB2 -0.03 0.03 -0.06 -0.04 1.87 1.78 1xy3D1 LYS 114 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.67 1xy3D1 LYS 114 HG2 -0.01 0.22 -0.05 -0.04 1.46 1.58 1xy3D1 LYS 114 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 1xy3D1 LYS 114 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.54 1xy3D1 LYS 114 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1xy3D1 LYS 114 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 1xy3D1 LYS 114 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1xy3D1 PRO 115 HA 0.00 0.18 0.53 -0.51 4.44 4.64 1xy3D1 PRO 115 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 1xy3D1 PRO 115 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 1xy3D1 PRO 115 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 1xy3D1 PRO 115 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1xy3D1 PRO 115 HD2 -0.02 0.11 0.14 -0.04 3.68 3.87 1xy3D1 PRO 115 HD3 -0.00 0.19 0.23 -0.04 3.65 4.03 1xy3D1 HIS 116 H 0.02 0.55 0.40 -0.55 8.41 8.84 1xy3D1 HIS 116 HA -0.15 0.12 0.50 -0.75 4.63 4.35 1xy3D1 HIS 116 HB2 -0.16 0.01 0.16 -0.04 3.26 3.23 1xy3D1 HIS 116 HB3 -0.28 -0.11 0.18 -0.04 3.20 2.94 1xy3D1 HIS 116 HD2 -0.14 0.02 0.03 -0.04 6.97 6.84 1xy3D1 HIS 116 HE1 -1.24 0.05 -0.03 -0.04 7.75 6.48 1xy3D1 PRO 117 HA -0.07 0.12 0.56 -0.51 4.44 4.54 1xy3D1 PRO 117 HB2 0.02 0.14 0.03 -0.04 2.28 2.43 1xy3D1 PRO 117 HB3 -0.10 0.06 0.08 -0.04 2.02 2.02 1xy3D1 PRO 117 HG2 -0.36 -0.00 0.06 -0.04 2.03 1.69 1xy3D1 PRO 117 HG3 -0.27 0.07 0.08 -0.04 2.03 1.87 1xy3D1 PRO 117 HD2 -2.12 0.00 0.24 -0.04 3.68 1.76 1xy3D1 PRO 117 HD3 -0.59 0.21 0.25 -0.04 3.65 3.48 1xy3D1 HIS 118 H -0.02 -0.00 -0.15 -0.55 8.41 7.70 1xy3D1 HIS 118 HA -0.15 0.24 0.65 -0.75 4.63 4.61 1xy3D1 HIS 118 HB2 0.05 -0.02 0.17 -0.04 3.26 3.42 1xy3D1 HIS 118 HB3 0.03 0.12 -0.19 -0.04 3.20 3.12 1xy3D1 HIS 118 HD2 -0.01 -0.02 -0.13 -0.04 6.97 6.76 1xy3D1 HIS 118 HE1 0.06 0.01 -0.01 -0.04 7.75 7.77 1xy3D1 SER 119 H -0.45 0.19 0.02 -0.55 8.46 7.68 1xy3D1 SER 119 HA -0.25 0.22 0.98 -0.75 4.49 4.69 1xy3D1 SER 119 HB2 -0.60 -0.07 0.10 -0.04 3.95 3.34 1xy3D1 SER 119 HB3 -0.30 0.05 0.02 -0.04 3.93 3.66 1xy3D1 PHE 120 H -0.00 0.23 0.15 -0.55 8.34 8.16 1xy3D1 PHE 120 HA 0.07 0.22 0.89 -0.75 4.62 5.05 1xy3D1 PHE 120 HB2 -0.17 -0.03 -0.15 -0.04 3.15 2.76 1xy3D1 PHE 120 HB3 0.24 0.00 -0.28 -0.04 3.06 2.98 1xy3D1 PHE 120 HD2 -0.07 0.01 -0.29 -0.04 7.28 6.89 1xy3D1 PHE 120 HE2 -0.03 0.04 -0.11 -0.04 7.38 7.25 1xy3D1 PHE 120 HZ -0.02 0.27 -0.21 -0.04 7.32 7.32 1xy3D1 ILE 121 H 0.41 0.65 0.19 -0.55 8.25 8.96 1xy3D1 ILE 121 HA 0.39 0.15 0.87 -0.75 4.18 4.84 1xy3D1 ILE 121 HB 0.14 -0.02 -0.20 -0.04 1.89 1.76 1xy3D1 ILE 121 HG12 0.12 0.03 -0.20 -0.04 1.49 1.40 1xy3D1 ILE 121 HG13 0.14 0.02 0.03 -0.04 1.21 1.36 1xy3D1 ILE 121 HG23 0.13 0.03 -0.16 -0.04 0.93 0.89 1xy3D1 ILE 121 HD13 0.07 -0.00 -0.07 -0.04 0.88 0.83 1xy3D1 ARG 122 H 0.19 0.19 0.09 -0.55 8.46 8.38 1xy3D1 ARG 122 HA -0.21 0.30 0.79 -0.75 4.34 4.47 1xy3D1 ARG 122 HB2 -0.76 0.08 0.16 -0.04 1.90 1.35 1xy3D1 ARG 122 HB3 -0.14 -0.03 0.24 -0.04 1.80 1.82 1xy3D1 ARG 122 HG2 -0.16 -0.02 0.04 -0.04 1.67 1.49 1xy3D1 ARG 122 HG3 -0.12 -0.16 -0.10 -0.04 1.67 1.26 1xy3D1 ARG 122 HD2 -0.19 -0.04 0.04 -0.04 3.22 2.99 1xy3D1 ARG 122 HD3 -0.21 0.15 0.18 -0.04 3.22 3.30 1xy3D1 ASP 123 H 0.03 0.23 0.08 -0.55 8.40 8.19 1xy3D1 ASP 123 HA 0.04 0.13 0.51 -0.75 4.63 4.55 1xy3D1 ASP 123 HB2 0.05 0.02 0.16 -0.04 2.71 2.90 1xy3D1 ASP 123 HB3 0.08 0.02 0.04 -0.04 2.70 2.79 1xy3D1 SER 124 H -0.04 0.15 -0.45 -0.55 8.46 7.58 1xy3D1 SER 124 HA -0.00 0.07 0.43 -0.75 4.49 4.24 1xy3D1 SER 124 HB2 0.03 0.34 0.15 -0.04 3.95 4.43 1xy3D1 SER 124 HB3 0.03 -0.04 -0.15 -0.04 3.93 3.73 1xy3D1 GLU 125 H -0.00 0.20 0.17 -0.55 8.60 8.42 1xy3D1 GLU 125 HA -0.03 0.16 0.75 -0.75 4.29 4.42 1xy3D1 GLU 125 HB2 -0.01 0.01 0.15 -0.04 2.09 2.21 1xy3D1 GLU 125 HB3 -0.01 -0.00 0.20 -0.04 1.99 2.14 1xy3D1 GLU 125 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1xy3D1 GLU 125 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1xy3D1 GLU 126 H 0.01 -0.07 -0.38 -0.55 8.60 7.62 1xy3D1 GLU 126 HA 0.02 0.13 0.64 -0.75 4.29 4.33 1xy3D1 GLU 126 HB2 0.04 0.04 -0.01 -0.04 2.09 2.13 1xy3D1 GLU 126 HB3 0.06 -0.08 0.04 -0.04 1.99 1.97 1xy3D1 GLU 126 HG2 0.14 0.05 -0.31 -0.04 2.34 2.17 1xy3D1 GLU 126 HG3 0.09 0.03 -0.09 -0.04 2.34 2.32 1xy3D1 LYS 127 H 0.04 0.61 0.37 -0.55 8.42 8.88 1xy3D1 LYS 127 HA -0.02 0.34 1.11 -0.75 4.32 4.99 1xy3D1 LYS 127 HB2 -0.04 -0.11 -0.04 -0.04 1.87 1.64 1xy3D1 LYS 127 HB3 -0.12 -0.02 0.00 -0.04 1.79 1.62 1xy3D1 LYS 127 HG2 -0.01 0.10 -0.29 -0.04 1.46 1.22 1xy3D1 LYS 127 HG3 -0.03 -0.07 -0.09 -0.04 1.46 1.23 1xy3D1 LYS 127 HD2 -0.14 -0.10 -0.17 -0.04 1.69 1.24 1xy3D1 LYS 127 HD3 -0.09 0.14 -0.18 -0.04 1.68 1.51 1xy3D1 LYS 127 HE2 0.02 0.35 -0.08 -0.04 2.99 3.25 1xy3D1 LYS 127 HE3 0.09 -0.08 -0.07 -0.04 2.99 2.89 1xy3D1 ARG 128 H -0.08 0.42 0.29 -0.55 8.46 8.54 1xy3D1 ARG 128 HA 0.11 0.28 1.14 -0.75 4.34 5.12 1xy3D1 ARG 128 HB2 -0.18 0.01 0.11 -0.04 1.90 1.80 1xy3D1 ARG 128 HB3 -0.20 0.01 0.24 -0.04 1.80 1.81 1xy3D1 ARG 128 HG2 -0.22 -0.08 -0.03 -0.04 1.67 1.30 1xy3D1 ARG 128 HG3 -0.11 0.15 -0.04 -0.04 1.67 1.62 1xy3D1 ARG 128 HD2 -1.48 0.02 0.04 -0.04 3.22 1.76 1xy3D1 ARG 128 HD3 -0.94 -0.01 0.03 -0.04 3.22 2.27 1xy3D1 ASN 129 H -0.06 0.46 0.22 -0.55 8.53 8.61 1xy3D1 ASN 129 HA -0.10 0.30 1.20 -0.75 4.76 5.42 1xy3D1 ASN 129 HB2 -0.11 -0.02 -0.12 -0.04 2.88 2.59 1xy3D1 ASN 129 HB3 -0.08 0.13 0.15 -0.04 2.79 2.94 1xy3D1 ASN 129 HD21 -0.04 -0.03 -0.22 -0.04 7.03 6.69 1xy3D1 ASN 129 HD22 -0.09 0.01 -0.24 -0.04 7.74 7.38 1xy3D1 VAL 130 H -0.09 0.52 0.38 -0.55 8.24 8.50 1xy3D1 VAL 130 HA -0.13 0.32 0.88 -0.75 4.13 4.45 1xy3D1 VAL 130 HB -0.11 -0.03 -0.07 -0.04 2.12 1.88 1xy3D1 VAL 130 HG13 -0.10 -0.00 -0.36 -0.04 0.97 0.46 1xy3D1 VAL 130 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.55 1xy3D1 GLN 131 H -0.08 0.54 0.26 -0.55 8.47 8.64 1xy3D1 GLN 131 HA -0.05 0.31 1.09 -0.75 4.36 4.96 1xy3D1 GLN 131 HB2 -0.06 -0.01 0.00 -0.04 2.15 2.04 1xy3D1 GLN 131 HB3 -0.06 0.01 0.19 -0.04 2.02 2.12 1xy3D1 GLN 131 HG2 -0.01 -0.04 -0.24 -0.04 2.40 2.07 1xy3D1 GLN 131 HG3 -0.02 0.06 -0.11 -0.04 2.39 2.28 1xy3D1 GLN 131 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.78 1xy3D1 GLN 131 HE22 -0.05 0.00 -0.08 -0.04 7.69 7.52 1xy3D1 VAL 132 H -0.04 0.66 0.25 -0.55 8.24 8.56 1xy3D1 VAL 132 HA -0.00 0.33 1.20 -0.75 4.13 4.91 1xy3D1 VAL 132 HB -0.07 -0.03 0.03 -0.04 2.12 2.00 1xy3D1 VAL 132 HG13 -0.05 0.00 -0.31 -0.04 0.97 0.58 1xy3D1 VAL 132 HG23 -0.10 -0.02 -0.19 -0.04 0.95 0.59 1xy3D1 ASP 133 H 0.03 0.67 0.32 -0.55 8.40 8.88 1xy3D1 ASP 133 HA 0.02 0.22 1.06 -0.75 4.63 5.18 1xy3D1 ASP 133 HB2 0.06 -0.04 0.18 -0.04 2.71 2.87 1xy3D1 ASP 133 HB3 0.11 0.01 0.01 -0.04 2.70 2.79 1xy3D1 VAL 134 H -0.13 0.72 0.32 -0.55 8.24 8.59 1xy3D1 VAL 134 HA -0.01 0.23 1.05 -0.75 4.13 4.65 1xy3D1 VAL 134 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 1xy3D1 VAL 134 HG13 -0.01 -0.00 -0.27 -0.04 0.97 0.64 1xy3D1 VAL 134 HG23 -0.03 -0.02 -0.21 -0.04 0.95 0.65 1xy3D1 VAL 135 H 0.00 0.44 0.07 -0.55 8.24 8.20 1xy3D1 VAL 135 HA -0.02 0.22 1.20 -0.75 4.13 4.77 1xy3D1 VAL 135 HB 0.02 0.00 0.04 -0.04 2.12 2.14 1xy3D1 VAL 135 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 1xy3D1 VAL 135 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.78 1xy3D1 GLU 136 H 0.03 0.62 0.25 -0.55 8.60 8.96 1xy3D1 GLU 136 HA 0.03 -0.04 0.40 -0.75 4.29 3.92 1xy3D1 GLU 136 HB2 0.10 0.06 0.25 -0.04 2.09 2.46 1xy3D1 GLU 136 HB3 0.06 -0.02 0.21 -0.04 1.99 2.20 1xy3D1 GLU 136 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.24 1xy3D1 GLU 136 HG3 0.05 -0.01 0.08 -0.04 2.34 2.41 1xy3D1 GLY 137 H 0.02 0.12 0.23 -0.55 8.43 8.25 1xy3D1 GLY 137 HA2 0.01 -0.01 0.45 -0.51 4.01 3.94 1xy3D1 GLY 137 HA3 0.01 0.15 0.65 -0.51 4.01 4.31 1xy3D1 LYS 138 H 0.02 0.48 -0.56 -0.55 8.42 7.80 1xy3D1 LYS 138 HA 0.02 0.19 0.94 -0.75 4.32 4.72 1xy3D1 LYS 138 HB2 0.02 0.01 -0.02 -0.04 1.87 1.85 1xy3D1 LYS 138 HB3 0.02 -0.06 0.13 -0.04 1.79 1.84 1xy3D1 LYS 138 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1xy3D1 LYS 138 HG3 0.01 -0.00 -0.30 -0.04 1.46 1.13 1xy3D1 LYS 138 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1xy3D1 LYS 138 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.58 1xy3D1 LYS 138 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1xy3D1 LYS 138 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xy3D1 GLY 139 H 0.03 -0.02 -0.10 -0.55 8.43 7.79 1xy3D1 GLY 139 HA2 0.05 0.12 0.29 -0.51 4.01 3.95 1xy3D1 GLY 139 HA3 0.06 0.17 0.55 -0.51 4.01 4.27 1xy3D1 ILE 140 H 0.12 0.83 0.33 -0.55 8.25 8.98 1xy3D1 ILE 140 HA 0.05 0.25 1.12 -0.75 4.18 4.86 1xy3D1 ILE 140 HB 0.16 -0.10 0.03 -0.04 1.89 1.94 1xy3D1 ILE 140 HG12 0.02 0.11 -0.22 -0.04 1.49 1.36 1xy3D1 ILE 140 HG13 0.05 -0.08 -0.52 -0.04 1.21 0.62 1xy3D1 ILE 140 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.68 1xy3D1 ILE 140 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.58 1xy3D1 ASP 141 H 0.06 0.77 0.37 -0.55 8.40 9.05 1xy3D1 ASP 141 HA 0.11 0.13 0.91 -0.75 4.63 5.03 1xy3D1 ASP 141 HB2 0.06 -0.02 0.22 -0.04 2.71 2.92 1xy3D1 ASP 141 HB3 0.06 0.02 0.00 -0.04 2.70 2.74 1xy3D1 ILE 142 H 0.20 0.30 0.22 -0.55 8.25 8.43 1xy3D1 ILE 142 HA 0.07 0.27 1.15 -0.75 4.18 4.92 1xy3D1 ILE 142 HB 0.34 0.00 0.06 -0.04 1.89 2.26 1xy3D1 ILE 142 HG12 -0.07 0.02 -0.13 -0.04 1.49 1.27 1xy3D1 ILE 142 HG13 0.13 -0.05 -0.70 -0.04 1.21 0.55 1xy3D1 ILE 142 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.74 1xy3D1 ILE 142 HD13 -0.13 -0.00 -0.11 -0.04 0.88 0.60 1xy3D1 LYS 143 H 0.03 0.34 0.20 -0.55 8.42 8.43 1xy3D1 LYS 143 HA -0.00 0.18 0.93 -0.75 4.32 4.67 1xy3D1 LYS 143 HB2 -0.03 0.09 0.09 -0.04 1.87 1.98 1xy3D1 LYS 143 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.67 1xy3D1 LYS 143 HG2 -0.09 0.00 -0.12 -0.04 1.46 1.21 1xy3D1 LYS 143 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 1xy3D1 LYS 143 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.56 1xy3D1 LYS 143 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1xy3D1 LYS 143 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 1xy3D1 LYS 143 HE3 -0.06 0.01 -0.11 -0.04 2.99 2.79 1xy3D1 SER 144 H -0.31 0.54 0.30 -0.55 8.46 8.45 1xy3D1 SER 144 HA -0.30 0.22 1.02 -0.75 4.49 4.68 1xy3D1 SER 144 HB2 -1.14 0.02 0.13 -0.04 3.95 2.91 1xy3D1 SER 144 HB3 -0.12 0.03 0.16 -0.04 3.93 3.95 1xy3D1 SER 145 H -0.45 0.53 0.45 -0.55 8.46 8.44 1xy3D1 SER 145 HA -1.24 0.08 0.69 -0.75 4.49 3.27 1xy3D1 SER 145 HB2 -0.23 0.17 0.18 -0.04 3.95 4.03 1xy3D1 SER 145 HB3 -0.41 0.00 -0.04 -0.04 3.93 3.44 1xy3D1 LEU 146 H -0.00 0.63 0.48 -0.55 8.37 8.92 1xy3D1 LEU 146 HA 0.17 0.34 1.10 -0.75 4.35 5.21 1xy3D1 LEU 146 HB2 0.23 0.04 0.13 -0.04 1.64 2.00 1xy3D1 LEU 146 HB3 0.52 -0.01 0.08 -0.04 1.64 2.18 1xy3D1 LEU 146 HG 0.35 0.01 0.17 -0.04 1.64 2.13 1xy3D1 LEU 146 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 1xy3D1 LEU 146 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 1xy3D1 SER 147 H 0.06 0.58 0.45 -0.55 8.46 9.01 1xy3D1 SER 147 HA 0.01 0.40 0.98 -0.75 4.49 5.12 1xy3D1 SER 147 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1xy3D1 SER 147 HB3 -0.02 0.05 -0.04 -0.04 3.93 3.88 1xy3D1 GLY 148 H -0.00 0.19 0.15 -0.55 8.43 8.22 1xy3D1 GLY 148 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 1xy3D1 GLY 148 HA3 0.00 0.18 0.50 -0.51 4.01 4.18 1xy3D1 LEU 149 H 0.00 0.22 -0.13 -0.55 8.37 7.92 1xy3D1 LEU 149 HA -0.00 0.14 0.75 -0.75 4.35 4.49 1xy3D1 LEU 149 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 1xy3D1 LEU 149 HB3 -0.01 -0.01 0.20 -0.04 1.64 1.78 1xy3D1 LEU 149 HG -0.07 0.02 -0.24 -0.04 1.64 1.30 1xy3D1 LEU 149 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1xy3D1 LEU 149 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1xy3D1 THR 150 H -0.02 0.23 0.18 -0.55 8.28 8.11 1xy3D1 THR 150 HA -0.06 0.28 1.12 -0.75 4.39 4.96 1xy3D1 THR 150 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1xy3D1 THR 150 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1xy3D1 VAL 151 H -0.14 0.67 0.38 -0.55 8.24 8.59 1xy3D1 VAL 151 HA -0.05 0.17 0.95 -0.75 4.13 4.46 1xy3D1 VAL 151 HB -0.23 0.02 0.01 -0.04 2.12 1.87 1xy3D1 VAL 151 HG13 -0.19 -0.01 -0.29 -0.04 0.97 0.44 1xy3D1 VAL 151 HG23 -0.98 0.03 -0.14 -0.04 0.95 -0.18 1xy3D1 LEU 152 H 0.12 0.27 0.20 -0.55 8.37 8.41 1xy3D1 LEU 152 HA 0.16 0.35 0.88 -0.75 4.35 4.99 1xy3D1 LEU 152 HB2 -0.00 0.02 -0.17 -0.04 1.64 1.44 1xy3D1 LEU 152 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.51 1xy3D1 LEU 152 HG -0.15 0.06 -0.20 -0.04 1.64 1.31 1xy3D1 LEU 152 HD13 -0.33 -0.01 -0.14 -0.04 0.93 0.40 1xy3D1 LEU 152 HD23 -0.11 -0.02 -0.51 -0.04 0.89 0.21 1xy3D1 LYS 153 H 0.07 0.58 0.26 -0.55 8.42 8.78 1xy3D1 LYS 153 HA -0.04 0.11 0.92 -0.75 4.32 4.55 1xy3D1 LYS 153 HB2 -0.18 0.08 0.17 -0.04 1.87 1.90 1xy3D1 LYS 153 HB3 -0.34 0.01 -0.03 -0.04 1.79 1.38 1xy3D1 LYS 153 HG2 -0.14 -0.04 0.18 -0.04 1.46 1.42 1xy3D1 LYS 153 HG3 -0.15 0.00 -0.05 -0.04 1.46 1.23 1xy3D1 LYS 153 HD2 -1.03 -0.01 -0.02 -0.04 1.69 0.59 1xy3D1 LYS 153 HD3 -0.30 -0.10 -0.04 -0.04 1.68 1.20 1xy3D1 LYS 153 HE2 -0.19 0.17 0.11 -0.04 2.99 3.04 1xy3D1 LYS 153 HE3 -0.36 -0.06 0.10 -0.04 2.99 2.63 1xy3D1 SER 154 H -0.06 0.17 0.13 -0.55 8.46 8.15 1xy3D1 SER 154 HA -0.15 0.05 0.49 -0.75 4.49 4.12 1xy3D1 SER 154 HB2 -0.05 0.03 0.01 -0.04 3.95 3.89 1xy3D1 SER 154 HB3 -0.08 0.00 0.05 -0.04 3.93 3.87 1xy3D1 THR 155 H -0.07 0.23 -0.11 -0.55 8.28 7.78 1xy3D1 THR 155 HA -0.02 0.15 0.52 -0.75 4.39 4.29 1xy3D1 THR 155 HB -0.00 0.10 -0.24 -0.04 4.32 4.13 1xy3D1 THR 155 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 1xy3D1 ASN 156 H 0.02 0.09 0.19 -0.55 8.53 8.29 1xy3D1 ASN 156 HA 0.03 0.00 0.35 -0.75 4.76 4.39 1xy3D1 ASN 156 HB2 -0.05 0.17 -0.23 -0.04 2.88 2.73 1xy3D1 ASN 156 HB3 -0.05 0.10 0.30 -0.04 2.79 3.09 1xy3D1 ASN 156 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.94 1xy3D1 ASN 156 HD22 -0.03 0.15 -0.01 -0.04 7.74 7.81 1xy3D1 SER 157 H 0.03 0.10 0.05 -0.55 8.46 8.10 1xy3D1 SER 157 HA 0.00 0.11 0.63 -0.75 4.49 4.49 1xy3D1 SER 157 HB2 -0.06 0.13 -0.27 -0.04 3.95 3.71 1xy3D1 SER 157 HB3 -0.01 0.06 -0.23 -0.04 3.93 3.72 1xy3D1 GLN 158 H 0.05 0.49 0.08 -0.55 8.47 8.54 1xy3D1 GLN 158 HA 0.11 0.10 0.56 -0.75 4.36 4.37 1xy3D1 GLN 158 HB2 0.14 -0.08 0.04 -0.04 2.15 2.21 1xy3D1 GLN 158 HB3 0.10 0.01 0.24 -0.04 2.02 2.33 1xy3D1 GLN 158 HG2 0.24 0.38 -0.11 -0.04 2.40 2.87 1xy3D1 GLN 158 HG3 0.13 -0.16 -0.53 -0.04 2.39 1.79 1xy3D1 GLN 158 HE21 0.21 -0.02 -0.16 -0.04 6.97 6.95 1xy3D1 GLN 158 HE22 0.14 -0.04 -0.25 -0.04 7.69 7.50 1xy3D1 PHE 159 H 0.06 0.61 0.14 -0.55 8.34 8.60 1xy3D1 PHE 159 HA -0.23 0.17 0.64 -0.75 4.62 4.44 1xy3D1 PHE 159 HB2 -0.05 0.09 -0.29 -0.04 3.15 2.86 1xy3D1 PHE 159 HB3 -0.00 -0.03 0.08 -0.04 3.06 3.07 1xy3D1 PHE 159 HD2 -0.16 0.13 0.05 -0.04 7.28 7.26 1xy3D1 PHE 159 HE2 -0.45 -0.03 0.00 -0.04 7.38 6.86 1xy3D1 PHE 159 HZ -0.22 -0.03 -0.01 -0.04 7.32 7.02 1xy3D1 TRP 160 H -0.93 0.36 0.23 -0.55 7.97 7.08 1xy3D1 TRP 160 HA -0.52 0.10 0.76 -0.75 4.62 4.21 1xy3D1 TRP 160 HB2 -0.56 -0.04 0.12 -0.04 3.23 2.71 1xy3D1 TRP 160 HB3 -1.20 0.02 -0.05 -0.04 3.23 1.95 1xy3D1 TRP 160 HD1 -1.11 0.12 -0.06 -0.04 7.22 6.13 1xy3D1 TRP 160 HE1 -0.19 0.06 -0.05 -0.04 10.20 9.98 1xy3D1 TRP 160 HE3 -0.13 -0.02 -0.26 -0.04 7.59 7.14 1xy3D1 TRP 160 HZ2 0.08 0.03 -0.05 -0.04 7.44 7.45 1xy3D1 TRP 160 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 1xy3D1 TRP 160 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 1xy3D1 GLY 161 H -0.18 0.15 0.16 -0.55 8.43 8.02 1xy3D1 GLY 161 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 1xy3D1 GLY 161 HA3 -0.01 0.08 0.43 -0.51 4.01 4.00 1xy3D1 PHE 162 H -1.08 -0.03 -0.32 -0.55 8.34 6.35 1xy3D1 PHE 162 HA -0.17 0.12 0.62 -0.75 4.62 4.43 1xy3D1 PHE 162 HB2 -0.12 0.01 0.03 -0.04 3.15 3.04 1xy3D1 PHE 162 HB3 -0.50 0.02 -0.03 -0.04 3.06 2.51 1xy3D1 PHE 162 HD2 -0.75 0.18 -0.31 -0.04 7.28 6.36 1xy3D1 PHE 162 HE2 -0.18 0.13 -0.11 -0.04 7.38 7.18 1xy3D1 PHE 162 HZ -0.02 0.06 -0.35 -0.04 7.32 6.97 1xy3D1 LEU 163 H 0.12 0.08 0.12 -0.55 8.37 8.14 1xy3D1 LEU 163 HA 0.03 0.05 0.36 -0.75 4.35 4.03 1xy3D1 LEU 163 HB2 0.06 0.01 0.14 -0.04 1.64 1.81 1xy3D1 LEU 163 HB3 0.10 -0.02 0.05 -0.04 1.64 1.73 1xy3D1 LEU 163 HG 0.04 0.02 0.03 -0.04 1.64 1.69 1xy3D1 LEU 163 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1xy3D1 LEU 163 HD23 0.08 0.01 -0.33 -0.04 0.89 0.61 1xy3D1 ARG 164 H 0.03 0.19 0.18 -0.55 8.46 8.32 1xy3D1 ARG 164 HA 0.13 0.12 0.92 -0.75 4.34 4.76 1xy3D1 ARG 164 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 1xy3D1 ARG 164 HB3 0.04 0.03 0.02 -0.04 1.80 1.85 1xy3D1 ARG 164 HG2 0.03 0.07 -0.18 -0.04 1.67 1.55 1xy3D1 ARG 164 HG3 -0.16 0.17 -0.13 -0.04 1.67 1.51 1xy3D1 ARG 164 HD2 -0.23 -0.07 -0.01 -0.04 3.22 2.86 1xy3D1 ARG 164 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1xy3D1 ASP 165 H 0.10 0.17 0.17 -0.55 8.40 8.30 1xy3D1 ASP 165 HA 0.03 0.22 0.59 -0.75 4.63 4.72 1xy3D1 ASP 165 HB2 0.07 -0.07 0.20 -0.04 2.71 2.87 1xy3D1 ASP 165 HB3 0.07 0.14 -0.12 -0.04 2.70 2.75 1xy3D1 GLU 166 H -0.03 0.19 0.14 -0.55 8.60 8.36 1xy3D1 GLU 166 HA -0.09 0.16 0.43 -0.75 4.29 4.04 1xy3D1 GLU 166 HB2 -0.21 0.05 0.20 -0.04 2.09 2.09 1xy3D1 GLU 166 HB3 -0.12 0.00 0.15 -0.04 1.99 1.98 1xy3D1 GLU 166 HG2 -0.91 0.03 -0.17 -0.04 2.34 1.25 1xy3D1 GLU 166 HG3 -0.35 0.03 0.02 -0.04 2.34 2.01 1xy3D1 TYR 167 H 0.09 -0.06 -0.92 -0.55 8.29 6.85 1xy3D1 TYR 167 HA 0.02 0.24 0.85 -0.75 4.56 4.91 1xy3D1 TYR 167 HB2 0.03 -0.05 -0.06 -0.04 3.06 2.94 1xy3D1 TYR 167 HB3 0.02 0.02 0.12 -0.04 2.98 3.09 1xy3D1 TYR 167 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 1xy3D1 TYR 167 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1xy3D1 THR 168 H 0.08 0.54 0.10 -0.55 8.28 8.44 1xy3D1 THR 168 HA 0.10 0.14 1.00 -0.75 4.39 4.88 1xy3D1 THR 168 HB 0.11 0.08 0.15 -0.04 4.32 4.62 1xy3D1 THR 168 HG23 0.22 0.03 0.05 -0.04 1.22 1.48 1xy3D1 THR 169 H 0.07 -0.20 0.26 -0.55 8.28 7.87 1xy3D1 THR 169 HA 0.05 0.19 0.70 -0.75 4.39 4.57 1xy3D1 THR 169 HB 0.02 0.00 0.07 -0.04 4.32 4.37 1xy3D1 THR 169 HG23 0.03 0.03 -0.31 -0.04 1.22 0.93 1xy3D1 LEU 170 H 0.07 -0.21 0.21 -0.55 8.37 7.88 1xy3D1 LEU 170 HA 0.03 0.04 0.44 -0.75 4.35 4.11 1xy3D1 LEU 170 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.71 1xy3D1 LEU 170 HB3 0.03 -0.03 0.11 -0.04 1.64 1.70 1xy3D1 LEU 170 HG 0.14 0.14 -0.30 -0.04 1.64 1.59 1xy3D1 LEU 170 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1xy3D1 LEU 170 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.50 1xy3D1 LYS 171 H 0.09 0.11 0.23 -0.55 8.42 8.29 1xy3D1 LYS 171 HA 0.14 0.11 0.81 -0.75 4.32 4.63 1xy3D1 LYS 171 HB2 0.09 -0.06 0.20 -0.04 1.87 2.05 1xy3D1 LYS 171 HB3 0.12 0.12 0.05 -0.04 1.79 2.04 1xy3D1 LYS 171 HG2 0.08 -0.02 0.07 -0.04 1.46 1.55 1xy3D1 LYS 171 HG3 0.07 0.12 -0.01 -0.04 1.46 1.59 1xy3D1 LYS 171 HD2 0.06 -0.04 0.07 -0.04 1.69 1.74 1xy3D1 LYS 171 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 1xy3D1 LYS 171 HE2 0.04 0.15 0.04 -0.04 2.99 3.17 1xy3D1 LYS 171 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1xy3D1 GLU 172 H 0.13 0.07 0.18 -0.55 8.60 8.44 1xy3D1 GLU 172 HA 0.21 0.23 0.56 -0.75 4.29 4.53 1xy3D1 GLU 172 HB2 0.07 -0.01 0.06 -0.04 2.09 2.17 1xy3D1 GLU 172 HB3 -0.27 -0.04 0.23 -0.04 1.99 1.87 1xy3D1 GLU 172 HG2 -0.46 0.02 0.13 -0.04 2.34 1.99 1xy3D1 GLU 172 HG3 -0.03 0.02 0.18 -0.04 2.34 2.47 1xy3D1 THR 173 H -0.07 0.49 0.27 -0.55 8.28 8.42 1xy3D1 THR 173 HA 0.30 0.11 0.77 -0.75 4.39 4.82 1xy3D1 THR 173 HB 0.17 0.12 -0.07 -0.04 4.32 4.50 1xy3D1 THR 173 HG23 0.16 -0.00 -0.04 -0.04 1.22 1.29 1xy3D1 TRP 174 H 0.50 0.16 0.19 -0.55 7.97 8.27 1xy3D1 TRP 174 HA 0.24 0.14 0.92 -0.75 4.62 5.16 1xy3D1 TRP 174 HB2 0.02 -0.01 0.07 -0.04 3.23 3.27 1xy3D1 TRP 174 HB3 0.03 0.05 0.10 -0.04 3.23 3.37 1xy3D1 TRP 174 HD1 -0.07 0.04 0.00 -0.04 7.22 7.14 1xy3D1 TRP 174 HE1 -1.23 0.01 -0.05 -0.04 10.20 8.89 1xy3D1 TRP 174 HE3 0.01 -0.03 -0.16 -0.04 7.59 7.37 1xy3D1 TRP 174 HZ2 -0.77 0.01 -0.05 -0.04 7.44 6.58 1xy3D1 TRP 174 HZ3 -0.02 0.08 -0.18 -0.04 7.13 6.97 1xy3D1 TRP 174 HH2 -0.15 -0.00 -0.04 -0.04 7.19 6.95 1xy3D1 ASP 175 H 0.24 0.08 0.11 -0.55 8.40 8.28 1xy3D1 ASP 175 HA 0.13 0.14 0.81 -0.75 4.63 4.96 1xy3D1 ASP 175 HB2 0.16 -0.01 -0.16 -0.04 2.71 2.65 1xy3D1 ASP 175 HB3 0.15 -0.03 0.07 -0.04 2.70 2.84 1xy3D1 ARG 176 H 0.06 0.28 0.22 -0.55 8.46 8.46 1xy3D1 ARG 176 HA 0.06 0.07 0.44 -0.75 4.34 4.15 1xy3D1 ARG 176 HB2 0.08 -0.02 0.08 -0.04 1.90 2.01 1xy3D1 ARG 176 HB3 0.11 0.04 -0.18 -0.04 1.80 1.74 1xy3D1 ARG 176 HG2 0.09 -0.00 -0.52 -0.04 1.67 1.19 1xy3D1 ARG 176 HG3 0.04 0.00 -0.54 -0.04 1.67 1.13 1xy3D1 ARG 176 HD2 0.07 0.13 -0.17 -0.04 3.22 3.21 1xy3D1 ARG 176 HD3 0.09 -0.06 -0.22 -0.04 3.22 3.00 1xy3D1 ILE 177 H -0.08 0.11 0.12 -0.55 8.25 7.85 1xy3D1 ILE 177 HA -0.14 0.28 0.62 -0.75 4.18 4.19 1xy3D1 ILE 177 HB -0.25 -0.06 0.12 -0.04 1.89 1.66 1xy3D1 ILE 177 HG12 -0.35 0.07 0.01 -0.04 1.49 1.17 1xy3D1 ILE 177 HG13 -0.48 -0.04 -0.04 -0.04 1.21 0.60 1xy3D1 ILE 177 HG23 -0.56 -0.00 -0.26 -0.04 0.93 0.07 1xy3D1 ILE 177 HD13 -0.80 -0.01 -0.09 -0.04 0.88 -0.05 1xy3D1 LEU 178 H -0.07 0.60 0.22 -0.55 8.37 8.58 1xy3D1 LEU 178 HA 0.02 0.15 0.96 -0.75 4.35 4.72 1xy3D1 LEU 178 HB2 -0.01 -0.01 -0.15 -0.04 1.64 1.44 1xy3D1 LEU 178 HB3 -0.00 0.04 0.13 -0.04 1.64 1.76 1xy3D1 LEU 178 HG 0.29 -0.00 -0.25 -0.04 1.64 1.64 1xy3D1 LEU 178 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xy3D1 LEU 178 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 1xy3D1 SER 179 H 0.04 0.30 0.19 -0.55 8.46 8.44 1xy3D1 SER 179 HA 0.06 0.33 1.13 -0.75 4.49 5.26 1xy3D1 SER 179 HB2 -0.03 -0.06 -0.04 -0.04 3.95 3.78 1xy3D1 SER 179 HB3 0.19 0.12 0.09 -0.04 3.93 4.29 1xy3D1 THR 180 H -0.06 0.61 0.36 -0.55 8.28 8.64 1xy3D1 THR 180 HA -0.05 0.19 0.57 -0.75 4.39 4.34 1xy3D1 THR 180 HB -0.05 0.03 -0.42 -0.04 4.32 3.85 1xy3D1 THR 180 HG23 -0.18 -0.01 -0.35 -0.04 1.22 0.64 1xy3D1 ASP 181 H -0.05 0.35 0.26 -0.55 8.40 8.40 1xy3D1 ASP 181 HA -0.06 0.22 0.83 -0.75 4.63 4.87 1xy3D1 ASP 181 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 1xy3D1 ASP 181 HB3 -0.03 -0.11 -0.01 -0.04 2.70 2.51 1xy3D1 VAL 182 H -0.04 0.56 0.32 -0.55 8.24 8.53 1xy3D1 VAL 182 HA 0.01 0.27 1.22 -0.75 4.13 4.88 1xy3D1 VAL 182 HB -0.01 -0.07 0.11 -0.04 2.12 2.11 1xy3D1 VAL 182 HG13 0.15 -0.01 -0.24 -0.04 0.97 0.83 1xy3D1 VAL 182 HG23 -0.12 0.04 -0.19 -0.04 0.95 0.64 1xy3D1 ASP 183 H 0.04 0.43 0.25 -0.55 8.40 8.57 1xy3D1 ASP 183 HA -0.01 0.25 1.10 -0.75 4.63 5.22 1xy3D1 ASP 183 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1xy3D1 ASP 183 HB3 -0.01 -0.05 0.28 -0.04 2.70 2.87 1xy3D1 ALA 184 H -0.03 0.58 0.34 -0.55 8.40 8.75 1xy3D1 ALA 184 HA -0.43 0.34 1.17 -0.75 4.34 4.66 1xy3D1 ALA 184 HB3 -0.23 -0.02 0.04 -0.04 1.41 1.16 1xy3D1 THR 185 H -0.17 0.73 0.40 -0.55 8.28 8.68 1xy3D1 THR 185 HA -0.44 0.27 1.21 -0.75 4.39 4.67 1xy3D1 THR 185 HB -0.12 -0.04 0.10 -0.04 4.32 4.23 1xy3D1 THR 185 HG23 -0.18 0.01 -0.28 -0.04 1.22 0.72 1xy3D1 TRP 186 H -0.90 0.63 0.31 -0.55 7.97 7.46 1xy3D1 TRP 186 HA -0.16 0.30 1.31 -0.75 4.62 5.30 1xy3D1 TRP 186 HB2 -0.38 0.03 -0.01 -0.04 3.23 2.84 1xy3D1 TRP 186 HB3 -0.20 -0.01 -0.00 -0.04 3.23 2.98 1xy3D1 TRP 186 HD1 -0.89 -0.01 -0.11 -0.04 7.22 6.17 1xy3D1 TRP 186 HE1 0.38 -0.03 -0.07 -0.04 10.20 10.44 1xy3D1 TRP 186 HE3 -0.15 -0.06 -0.28 -0.04 7.59 7.06 1xy3D1 TRP 186 HZ2 0.42 -0.04 -0.06 -0.04 7.44 7.72 1xy3D1 TRP 186 HZ3 -0.07 0.01 -0.11 -0.04 7.13 6.92 1xy3D1 TRP 186 HH2 0.24 0.02 -0.14 -0.04 7.19 7.27 1xy3D1 GLN 187 H -0.02 0.59 0.37 -0.55 8.47 8.86 1xy3D1 GLN 187 HA -0.01 0.15 0.98 -0.75 4.36 4.73 1xy3D1 GLN 187 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1xy3D1 GLN 187 HB3 -0.02 -0.10 0.27 -0.04 2.02 2.13 1xy3D1 GLN 187 HG2 0.02 -0.07 -0.12 -0.04 2.40 2.19 1xy3D1 GLN 187 HG3 0.06 0.23 0.06 -0.04 2.39 2.69 1xy3D1 GLN 187 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1xy3D1 GLN 187 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1xy3D1 TRP 188 H 0.35 0.39 0.31 -0.55 7.97 8.47 1xy3D1 TRP 188 HA 0.10 0.08 0.57 -0.75 4.62 4.61 1xy3D1 TRP 188 HB2 0.23 -0.06 0.11 -0.04 3.23 3.47 1xy3D1 TRP 188 HB3 0.17 0.10 0.02 -0.04 3.23 3.49 1xy3D1 TRP 188 HD1 0.11 -0.04 -0.13 -0.04 7.22 7.12 1xy3D1 TRP 188 HE1 0.30 -0.06 -0.03 -0.04 10.20 10.37 1xy3D1 TRP 188 HE3 0.23 0.07 -0.12 -0.04 7.59 7.73 1xy3D1 TRP 188 HZ2 0.66 -0.01 -0.07 -0.04 7.44 7.98 1xy3D1 TRP 188 HZ3 0.10 -0.04 -0.08 -0.04 7.13 7.07 1xy3D1 TRP 188 HH2 0.19 0.05 -0.19 -0.04 7.19 7.19 1xy3D1 LYS 189 H 0.12 0.48 0.28 -0.55 8.42 8.74 1xy3D1 LYS 189 HA -0.05 -0.02 0.47 -0.75 4.32 3.96 1xy3D1 LYS 189 HB2 -0.05 0.05 0.14 -0.04 1.87 1.97 1xy3D1 LYS 189 HB3 -0.10 -0.01 0.23 -0.04 1.79 1.87 1xy3D1 LYS 189 HG2 -0.23 0.23 -0.38 -0.04 1.46 1.04 1xy3D1 LYS 189 HG3 -0.08 -0.07 0.05 -0.04 1.46 1.31 1xy3D1 LYS 189 HD2 -0.04 -0.04 0.00 -0.04 1.69 1.57 1xy3D1 LYS 189 HD3 -0.04 0.02 0.02 -0.04 1.68 1.65 1xy3D1 LYS 189 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1xy3D1 LYS 189 HE3 -0.16 -0.04 -0.01 -0.04 2.99 2.74 1xy3D1 ASN 190 H -0.09 0.05 0.20 -0.55 8.53 8.14 1xy3D1 ASN 190 HA -0.08 0.08 0.45 -0.75 4.76 4.46 1xy3D1 ASN 190 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.95 1xy3D1 ASN 190 HB3 -0.04 -0.06 0.11 -0.04 2.79 2.76 1xy3D1 ASN 190 HD21 0.03 0.47 0.07 -0.04 7.03 7.56 1xy3D1 ASN 190 HD22 0.02 -0.10 -0.04 -0.04 7.74 7.57 1xy3D1 PHE 191 H 0.11 0.63 0.38 -0.55 8.34 8.92 1xy3D1 PHE 191 HA 0.06 0.15 0.92 -0.75 4.62 4.99 1xy3D1 PHE 191 HB2 0.03 0.04 0.18 -0.04 3.15 3.36 1xy3D1 PHE 191 HB3 0.05 -0.16 0.09 -0.04 3.06 3.00 1xy3D1 PHE 191 HD2 0.06 -0.02 -0.03 -0.04 7.28 7.25 1xy3D1 PHE 191 HE2 -0.12 -0.06 -0.06 -0.04 7.38 7.10 1xy3D1 PHE 191 HZ -0.13 -0.07 -0.05 -0.04 7.32 7.03 1xy3D1 SER 192 H 0.18 0.15 0.17 -0.55 8.46 8.41 1xy3D1 SER 192 HA 0.07 0.16 0.48 -0.75 4.49 4.44 1xy3D1 SER 192 HB2 0.05 0.06 0.06 -0.04 3.95 4.08 1xy3D1 SER 192 HB3 0.07 0.07 0.12 -0.04 3.93 4.15 1xy3D1 GLY 193 H 0.12 0.09 0.00 -0.55 8.43 8.10 1xy3D1 GLY 193 HA2 0.04 0.22 0.35 -0.51 4.01 4.11 1xy3D1 GLY 193 HA3 0.03 0.05 0.34 -0.51 4.01 3.93 1xy3D1 LEU 194 H -0.00 0.25 0.11 -0.55 8.37 8.19 1xy3D1 LEU 194 HA -0.04 0.12 0.40 -0.75 4.35 4.07 1xy3D1 LEU 194 HB2 -0.02 0.03 0.12 -0.04 1.64 1.72 1xy3D1 LEU 194 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.56 1xy3D1 LEU 194 HG -0.04 0.08 -0.10 -0.04 1.64 1.54 1xy3D1 LEU 194 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 1xy3D1 LEU 194 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.74 1xy3D1 GLN 195 H -0.00 0.10 -0.13 -0.55 8.47 7.89 1xy3D1 GLN 195 HA -0.03 0.14 0.39 -0.75 4.36 4.10 1xy3D1 GLN 195 HB2 -0.01 0.01 0.07 -0.04 2.15 2.19 1xy3D1 GLN 195 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 1xy3D1 GLN 195 HG2 -0.02 0.02 0.01 -0.04 2.40 2.36 1xy3D1 GLN 195 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 1xy3D1 GLN 195 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 1xy3D1 GLN 195 HE22 -0.02 -0.01 -0.11 -0.04 7.69 7.52 1xy3D1 GLU 196 H 0.03 0.02 -0.31 -0.55 8.60 7.79 1xy3D1 GLU 196 HA 0.02 0.13 0.39 -0.75 4.29 4.07 1xy3D1 GLU 196 HB2 0.12 -0.05 0.10 -0.04 2.09 2.22 1xy3D1 GLU 196 HB3 0.19 0.00 0.11 -0.04 1.99 2.25 1xy3D1 GLU 196 HG2 0.47 0.07 -0.08 -0.04 2.34 2.76 1xy3D1 GLU 196 HG3 0.20 0.04 0.04 -0.04 2.34 2.59 1xy3D1 VAL 197 H -0.08 0.32 -0.14 -0.55 8.24 7.80 1xy3D1 VAL 197 HA -0.53 0.05 0.34 -0.75 4.13 3.23 1xy3D1 VAL 197 HB -0.14 0.05 0.17 -0.04 2.12 2.16 1xy3D1 VAL 197 HG13 -0.12 0.00 -0.19 -0.04 0.97 0.62 1xy3D1 VAL 197 HG23 -0.47 0.01 -0.01 -0.04 0.95 0.44 1xy3D1 ARG 198 H -0.07 0.63 -0.14 -0.55 8.46 8.32 1xy3D1 ARG 198 HA -0.05 -0.03 0.32 -0.75 4.34 3.83 1xy3D1 ARG 198 HB2 -0.05 0.12 0.17 -0.04 1.90 2.10 1xy3D1 ARG 198 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 1xy3D1 ARG 198 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 1xy3D1 ARG 198 HG3 -0.04 0.10 0.02 -0.04 1.67 1.71 1xy3D1 ARG 198 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1xy3D1 ARG 198 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1xy3D1 SER 199 H -0.11 0.36 -0.41 -0.55 8.46 7.75 1xy3D1 SER 199 HA -0.14 0.05 0.51 -0.75 4.49 4.16 1xy3D1 SER 199 HB2 -0.18 -0.06 0.13 -0.04 3.95 3.80 1xy3D1 SER 199 HB3 -0.13 0.07 0.14 -0.04 3.93 3.97 1xy3D1 HIS 200 H -0.16 0.58 -0.24 -0.55 8.41 8.05 1xy3D1 HIS 200 HA -0.18 0.18 0.92 -0.75 4.63 4.79 1xy3D1 HIS 200 HB2 -0.40 0.10 0.09 -0.04 3.26 3.01 1xy3D1 HIS 200 HB3 -0.44 -0.14 0.15 -0.04 3.20 2.74 1xy3D1 HIS 200 HD2 0.05 0.11 -0.07 -0.04 6.97 7.01 1xy3D1 HIS 200 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 1xy3D1 VAL 201 H -0.16 0.39 -0.22 -0.55 8.24 7.70 1xy3D1 VAL 201 HA -0.16 -0.07 0.33 -0.75 4.13 3.48 1xy3D1 VAL 201 HB -0.07 0.20 0.16 -0.04 2.12 2.37 1xy3D1 VAL 201 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1xy3D1 VAL 201 HG23 0.03 -0.02 0.07 -0.04 0.95 0.99 1xy3D1 PRO 202 HA -0.01 0.03 0.38 -0.51 4.44 4.32 1xy3D1 PRO 202 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.22 1xy3D1 PRO 202 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1xy3D1 PRO 202 HG2 -0.05 0.10 0.02 -0.04 2.03 2.05 1xy3D1 PRO 202 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1xy3D1 PRO 202 HD2 -0.13 0.12 -0.39 -0.04 3.68 3.24 1xy3D1 PRO 202 HD3 -0.09 0.14 0.01 -0.04 3.65 3.67 1xy3D1 LYS 203 H -0.24 0.62 -0.20 -0.55 8.42 8.04 1xy3D1 LYS 203 HA 0.05 0.04 0.44 -0.75 4.32 4.11 1xy3D1 LYS 203 HB2 -0.38 0.23 0.16 -0.04 1.87 1.84 1xy3D1 LYS 203 HB3 0.20 -0.07 0.02 -0.04 1.79 1.89 1xy3D1 LYS 203 HG2 0.09 -0.01 0.05 -0.04 1.46 1.54 1xy3D1 LYS 203 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 1xy3D1 LYS 203 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 1xy3D1 LYS 203 HD3 0.19 -0.07 0.04 -0.04 1.68 1.80 1xy3D1 LYS 203 HE2 0.21 -0.02 0.03 -0.04 2.99 3.18 1xy3D1 LYS 203 HE3 0.13 -0.00 0.03 -0.04 2.99 3.11 1xy3D1 PHE 204 H -0.48 0.38 -0.16 -0.55 8.34 7.53 1xy3D1 PHE 204 HA 0.40 0.04 0.37 -0.75 4.62 4.68 1xy3D1 PHE 204 HB2 0.01 0.08 0.18 -0.04 3.15 3.38 1xy3D1 PHE 204 HB3 0.10 -0.08 0.01 -0.04 3.06 3.05 1xy3D1 PHE 204 HD2 -0.31 0.01 -0.01 -0.04 7.28 6.93 1xy3D1 PHE 204 HE2 -1.13 0.03 -0.14 -0.04 7.38 6.10 1xy3D1 PHE 204 HZ -0.79 0.01 -0.11 -0.04 7.32 6.39 1xy3D1 ASP 205 H 0.24 0.26 0.02 -0.55 8.40 8.37 1xy3D1 ASP 205 HA 0.27 0.01 0.40 -0.75 4.63 4.56 1xy3D1 ASP 205 HB2 0.14 0.09 0.11 -0.04 2.71 3.00 1xy3D1 ASP 205 HB3 0.17 0.03 0.02 -0.04 2.70 2.88 1xy3D1 ALA 206 H 0.19 0.28 -0.36 -0.55 8.40 7.96 1xy3D1 ALA 206 HA 0.16 0.01 0.41 -0.75 4.34 4.17 1xy3D1 ALA 206 HB3 0.10 0.04 0.09 -0.04 1.41 1.61 1xy3D1 THR 207 H 0.28 0.77 0.05 -0.55 8.28 8.83 1xy3D1 THR 207 HA -0.04 0.05 0.43 -0.75 4.39 4.07 1xy3D1 THR 207 HB 0.43 0.00 0.04 -0.04 4.32 4.75 1xy3D1 THR 207 HG23 -0.46 -0.02 -0.04 -0.04 1.22 0.66 1xy3D1 TRP 208 H 0.49 0.52 -0.19 -0.55 7.97 8.25 1xy3D1 TRP 208 HA -0.04 0.01 0.43 -0.75 4.62 4.27 1xy3D1 TRP 208 HB2 0.47 -0.02 0.09 -0.04 3.23 3.73 1xy3D1 TRP 208 HB3 0.22 0.15 0.21 -0.04 3.23 3.76 1xy3D1 TRP 208 HD1 0.54 0.01 -0.02 -0.04 7.22 7.71 1xy3D1 TRP 208 HE1 0.15 0.03 -0.01 -0.04 10.20 10.33 1xy3D1 TRP 208 HE3 0.10 0.13 0.08 -0.04 7.59 7.86 1xy3D1 TRP 208 HZ2 0.07 0.01 -0.07 -0.04 7.44 7.41 1xy3D1 TRP 208 HZ3 0.07 0.01 0.00 -0.04 7.13 7.17 1xy3D1 TRP 208 HH2 0.06 0.01 -0.03 -0.04 7.19 7.19 1xy3D1 ALA 209 H 0.41 0.60 0.00 -0.55 8.40 8.86 1xy3D1 ALA 209 HA -0.68 -0.03 0.36 -0.75 4.34 3.23 1xy3D1 ALA 209 HB3 0.12 0.04 0.12 -0.04 1.41 1.65 1xy3D1 THR 210 H -0.11 0.46 -0.43 -0.55 8.28 7.65 1xy3D1 THR 210 HA -0.14 -0.01 0.43 -0.75 4.39 3.92 1xy3D1 THR 210 HB -0.20 0.16 0.19 -0.04 4.32 4.42 1xy3D1 THR 210 HG23 -0.16 -0.02 -0.15 -0.04 1.22 0.84 1xy3D1 ALA 211 H -0.47 0.62 -0.04 -0.55 8.40 7.97 1xy3D1 ALA 211 HA -0.35 0.00 0.42 -0.75 4.34 3.66 1xy3D1 ALA 211 HB3 -0.91 0.01 0.09 -0.04 1.41 0.57 1xy3D1 ARG 212 H -0.54 0.60 -0.13 -0.55 8.46 7.85 1xy3D1 ARG 212 HA -0.22 0.01 0.44 -0.75 4.34 3.81 1xy3D1 ARG 212 HB2 -0.91 0.03 0.06 -0.04 1.90 1.03 1xy3D1 ARG 212 HB3 -0.57 0.10 0.11 -0.04 1.80 1.40 1xy3D1 ARG 212 HG2 -0.22 -0.00 -0.14 -0.04 1.67 1.26 1xy3D1 ARG 212 HG3 -0.20 -0.05 0.02 -0.04 1.67 1.40 1xy3D1 ARG 212 HD2 -0.59 -0.00 -0.04 -0.04 3.22 2.55 1xy3D1 ARG 212 HD3 -0.45 0.01 -0.03 -0.04 3.22 2.71 1xy3D1 GLU 213 H -0.25 0.62 -0.07 -0.55 8.60 8.35 1xy3D1 GLU 213 HA -0.10 -0.02 0.42 -0.75 4.29 3.84 1xy3D1 GLU 213 HB2 -0.09 -0.05 0.11 -0.04 2.09 2.01 1xy3D1 GLU 213 HB3 -0.14 0.27 0.23 -0.04 1.99 2.31 1xy3D1 GLU 213 HG2 -0.08 0.07 -0.16 -0.04 2.34 2.12 1xy3D1 GLU 213 HG3 -0.06 -0.09 -0.23 -0.04 2.34 1.92 1xy3D1 VAL 214 H -0.13 0.59 -0.19 -0.55 8.24 7.96 1xy3D1 VAL 214 HA -0.05 0.00 0.39 -0.75 4.13 3.71 1xy3D1 VAL 214 HB -0.10 0.11 0.12 -0.04 2.12 2.21 1xy3D1 VAL 214 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1xy3D1 VAL 214 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.80 1xy3D1 THR 215 H -0.05 0.47 -0.25 -0.55 8.28 7.90 1xy3D1 THR 215 HA 0.02 -0.01 0.37 -0.75 4.39 4.01 1xy3D1 THR 215 HB -0.01 0.06 0.14 -0.04 4.32 4.47 1xy3D1 THR 215 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.10 1xy3D1 LEU 216 H -0.03 0.58 -0.04 -0.55 8.37 8.32 1xy3D1 LEU 216 HA 0.07 0.00 0.38 -0.75 4.35 4.04 1xy3D1 LEU 216 HB2 -0.02 0.09 0.17 -0.04 1.64 1.84 1xy3D1 LEU 216 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1xy3D1 LEU 216 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1xy3D1 LEU 216 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 1xy3D1 LEU 216 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 1xy3D1 LYS 217 H -0.01 0.58 -0.07 -0.55 8.42 8.37 1xy3D1 LYS 217 HA 0.01 -0.02 0.35 -0.75 4.32 3.90 1xy3D1 LYS 217 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.93 1xy3D1 LYS 217 HB3 -0.02 0.09 0.14 -0.04 1.79 1.97 1xy3D1 LYS 217 HG2 -0.01 0.00 -0.26 -0.04 1.46 1.14 1xy3D1 LYS 217 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.35 1xy3D1 LYS 217 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1xy3D1 LYS 217 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1xy3D1 LYS 217 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1xy3D1 LYS 217 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1xy3D1 THR 218 H 0.01 0.65 -0.12 -0.55 8.28 8.27 1xy3D1 THR 218 HA -0.01 -0.03 0.39 -0.75 4.39 3.98 1xy3D1 THR 218 HB -0.00 0.09 0.08 -0.04 4.32 4.44 1xy3D1 THR 218 HG23 -0.02 -0.03 -0.14 -0.04 1.22 0.98 1xy3D1 PHE 219 H 0.15 0.57 -0.20 -0.55 8.34 8.30 1xy3D1 PHE 219 HA -0.05 -0.04 0.42 -0.75 4.62 4.19 1xy3D1 PHE 219 HB2 -0.04 -0.04 0.06 -0.04 3.15 3.09 1xy3D1 PHE 219 HB3 -0.03 0.14 0.19 -0.04 3.06 3.32 1xy3D1 PHE 219 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 1xy3D1 PHE 219 HE2 -0.04 -0.06 -0.23 -0.04 7.38 7.01 1xy3D1 PHE 219 HZ -0.04 0.13 -0.19 -0.04 7.32 7.17 1xy3D1 ALA 220 H 0.09 0.64 0.00 -0.55 8.40 8.59 1xy3D1 ALA 220 HA -0.26 0.01 0.40 -0.75 4.34 3.74 1xy3D1 ALA 220 HB3 0.01 -0.03 0.07 -0.04 1.41 1.43 1xy3D1 GLU 221 H -0.04 0.57 -0.08 -0.55 8.60 8.50 1xy3D1 GLU 221 HA -0.05 0.07 0.56 -0.75 4.29 4.11 1xy3D1 GLU 221 HB2 -0.03 0.10 0.08 -0.04 2.09 2.21 1xy3D1 GLU 221 HB3 -0.02 -0.09 0.02 -0.04 1.99 1.85 1xy3D1 GLU 221 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 1xy3D1 GLU 221 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1xy3D1 ASP 222 H -0.08 0.51 -0.16 -0.55 8.40 8.13 1xy3D1 ASP 222 HA -0.03 -0.06 0.53 -0.75 4.63 4.31 1xy3D1 ASP 222 HB2 -0.03 0.13 0.17 -0.04 2.71 2.93 1xy3D1 ASP 222 HB3 -0.06 0.00 0.15 -0.04 2.70 2.75 1xy3D1 ASN 223 H -0.01 0.11 0.17 -0.55 8.53 8.25 1xy3D1 ASN 223 HA -0.02 0.43 0.75 -0.75 4.76 5.16 1xy3D1 ASN 223 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 1xy3D1 ASN 223 HB3 0.03 -0.09 0.25 -0.04 2.79 2.94 1xy3D1 ASN 223 HD21 0.06 -0.05 0.01 -0.04 7.03 7.01 1xy3D1 ASN 223 HD22 0.04 0.00 0.04 -0.04 7.74 7.78 1xy3D1 SER 224 H -0.03 0.43 0.09 -0.55 8.46 8.41 1xy3D1 SER 224 HA 0.00 0.17 0.67 -0.75 4.49 4.58 1xy3D1 SER 224 HB2 -0.02 -0.20 0.06 -0.04 3.95 3.75 1xy3D1 SER 224 HB3 -0.03 0.16 -0.07 -0.04 3.93 3.96 1xy3D1 ALA 225 H -0.05 -0.24 0.24 -0.55 8.40 7.81 1xy3D1 ALA 225 HA -0.05 0.40 0.42 -0.75 4.34 4.36 1xy3D1 ALA 225 HB3 -0.38 0.01 -0.05 -0.04 1.41 0.95 1xy3D1 SER 226 H -0.04 -0.14 0.15 -0.55 8.46 7.88 1xy3D1 SER 226 HA 0.03 0.20 0.76 -0.75 4.49 4.73 1xy3D1 SER 226 HB2 -0.09 0.11 -0.11 -0.04 3.95 3.82 1xy3D1 SER 226 HB3 -0.04 -0.18 0.18 -0.04 3.93 3.85 1xy3D1 VAL 227 H -0.05 0.29 0.09 -0.55 8.24 8.02 1xy3D1 VAL 227 HA -0.02 0.15 0.40 -0.75 4.13 3.91 1xy3D1 VAL 227 HB -0.06 -0.02 0.06 -0.04 2.12 2.05 1xy3D1 VAL 227 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.79 1xy3D1 VAL 227 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.87 1xy3D1 GLN 228 H -0.02 0.07 -0.22 -0.55 8.47 7.75 1xy3D1 GLN 228 HA -0.00 0.13 0.37 -0.75 4.36 4.10 1xy3D1 GLN 228 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.10 1xy3D1 GLN 228 HB3 -0.01 0.08 -0.03 -0.04 2.02 2.02 1xy3D1 GLN 228 HG2 -0.00 0.08 0.03 -0.04 2.40 2.46 1xy3D1 GLN 228 HG3 -0.00 0.04 -0.00 -0.04 2.39 2.38 1xy3D1 GLN 228 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 1xy3D1 GLN 228 HE22 -0.00 0.06 0.03 -0.04 7.69 7.74 1xy3D1 ALA 229 H -0.02 0.08 -0.21 -0.55 8.40 7.70 1xy3D1 ALA 229 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1xy3D1 ALA 229 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1xy3D1 THR 230 H -0.01 0.32 -0.30 -0.55 8.28 7.74 1xy3D1 THR 230 HA -0.01 0.07 0.38 -0.75 4.39 4.08 1xy3D1 THR 230 HB -0.01 0.10 0.09 -0.04 4.32 4.45 1xy3D1 THR 230 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1xy3D1 MET 231 H -0.05 0.52 -0.12 -0.55 8.47 8.27 1xy3D1 MET 231 HA -0.35 0.08 0.45 -0.75 4.52 3.94 1xy3D1 MET 231 HB2 -0.29 -0.05 -0.03 -0.04 2.15 1.74 1xy3D1 MET 231 HB3 -0.29 0.00 0.02 -0.04 2.03 1.72 1xy3D1 MET 231 HG2 -0.04 0.28 0.25 -0.04 2.63 3.09 1xy3D1 MET 231 HG3 -0.00 0.03 -0.02 -0.04 2.56 2.52 1xy3D1 MET 231 HE3 0.05 0.00 -0.36 -0.04 2.10 1.75 1xy3D1 TYR 232 H 0.08 0.39 -0.36 -0.55 8.29 7.85 1xy3D1 TYR 232 HA -0.03 0.03 0.41 -0.75 4.56 4.22 1xy3D1 TYR 232 HB2 -0.03 0.04 0.07 -0.04 3.06 3.11 1xy3D1 TYR 232 HB3 -0.03 0.11 0.13 -0.04 2.98 3.14 1xy3D1 TYR 232 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 1xy3D1 TYR 232 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 1xy3D1 LYS 233 H 0.05 0.49 -0.23 -0.55 8.42 8.18 1xy3D1 LYS 233 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1xy3D1 LYS 233 HB2 -0.02 0.20 0.09 -0.04 1.87 2.10 1xy3D1 LYS 233 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1xy3D1 LYS 233 HG2 0.09 -0.08 0.03 -0.04 1.46 1.45 1xy3D1 LYS 233 HG3 0.05 0.41 0.14 -0.04 1.46 2.02 1xy3D1 LYS 233 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1xy3D1 LYS 233 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1xy3D1 LYS 233 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1xy3D1 LYS 233 HE3 0.02 -0.05 -0.15 -0.04 2.99 2.77 1xy3D1 MET 234 H -0.13 0.27 -0.45 -0.55 8.47 7.62 1xy3D1 MET 234 HA -0.07 0.06 0.37 -0.75 4.52 4.13 1xy3D1 MET 234 HB2 -0.45 0.13 0.13 -0.04 2.15 1.92 1xy3D1 MET 234 HB3 -0.18 -0.05 -0.10 -0.04 2.03 1.65 1xy3D1 MET 234 HG2 -0.08 0.02 -0.08 -0.04 2.63 2.45 1xy3D1 MET 234 HG3 -0.11 0.08 -0.04 -0.04 2.56 2.45 1xy3D1 MET 234 HE3 0.01 -0.07 0.03 -0.04 2.10 2.03 1xy3D1 ALA 235 H -0.13 0.44 -0.21 -0.55 8.40 7.96 1xy3D1 ALA 235 HA 0.07 0.02 0.46 -0.75 4.34 4.14 1xy3D1 ALA 235 HB3 -0.04 0.02 0.05 -0.04 1.41 1.41 1xy3D1 GLU 236 H -0.25 0.46 -0.21 -0.55 8.60 8.05 1xy3D1 GLU 236 HA -0.18 0.04 0.36 -0.75 4.29 3.75 1xy3D1 GLU 236 HB2 -0.16 0.12 0.16 -0.04 2.09 2.17 1xy3D1 GLU 236 HB3 -0.11 -0.02 -0.06 -0.04 1.99 1.76 1xy3D1 GLU 236 HG2 -0.30 -0.04 0.01 -0.04 2.34 1.98 1xy3D1 GLU 236 HG3 -0.75 0.19 0.04 -0.04 2.34 1.78 1xy3D1 GLN 237 H -0.09 0.45 -0.17 -0.55 8.47 8.12 1xy3D1 GLN 237 HA -0.06 0.02 0.34 -0.75 4.36 3.90 1xy3D1 GLN 237 HB2 -0.07 0.12 0.09 -0.04 2.15 2.25 1xy3D1 GLN 237 HB3 -0.07 -0.03 -0.05 -0.04 2.02 1.84 1xy3D1 GLN 237 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.29 1xy3D1 GLN 237 HG3 -0.05 -0.00 0.06 -0.04 2.39 2.35 1xy3D1 GLN 237 HE21 -0.04 -0.08 -0.12 -0.04 6.97 6.69 1xy3D1 GLN 237 HE22 -0.05 0.62 -0.04 -0.04 7.69 8.17 1xy3D1 ILE 238 H -0.08 0.33 -0.40 -0.55 8.25 7.55 1xy3D1 ILE 238 HA -0.16 0.03 0.39 -0.75 4.18 3.69 1xy3D1 ILE 238 HB -0.08 0.09 0.13 -0.04 1.89 1.99 1xy3D1 ILE 238 HG12 -0.29 -0.06 -0.04 -0.04 1.49 1.06 1xy3D1 ILE 238 HG13 -0.12 -0.00 -0.02 -0.04 1.21 1.03 1xy3D1 ILE 238 HG23 -0.26 -0.01 -0.20 -0.04 0.93 0.42 1xy3D1 ILE 238 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 1xy3D1 LEU 239 H -0.10 0.59 -0.09 -0.55 8.37 8.23 1xy3D1 LEU 239 HA -0.10 0.05 0.29 -0.75 4.35 3.83 1xy3D1 LEU 239 HB2 -0.09 0.11 0.11 -0.04 1.64 1.73 1xy3D1 LEU 239 HB3 -0.06 -0.04 -0.11 -0.04 1.64 1.38 1xy3D1 LEU 239 HG -0.07 0.03 -0.05 -0.04 1.64 1.51 1xy3D1 LEU 239 HD13 -0.06 -0.02 -0.29 -0.04 0.93 0.51 1xy3D1 LEU 239 HD23 -0.06 -0.01 -0.27 -0.04 0.89 0.51 1xy3D1 ALA 240 H -0.08 0.45 -0.40 -0.55 8.40 7.82 1xy3D1 ALA 240 HA -0.04 0.03 0.41 -0.75 4.34 3.98 1xy3D1 ALA 240 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.34 1xy3D1 ARG 241 H -0.08 0.41 -0.22 -0.55 8.46 8.02 1xy3D1 ARG 241 HA -0.04 0.07 0.64 -0.75 4.34 4.26 1xy3D1 ARG 241 HB2 -0.10 0.03 0.05 -0.04 1.90 1.84 1xy3D1 ARG 241 HB3 -0.06 -0.10 0.11 -0.04 1.80 1.72 1xy3D1 ARG 241 HG2 -0.05 -0.08 -0.05 -0.04 1.67 1.44 1xy3D1 ARG 241 HG3 -0.08 0.26 0.06 -0.04 1.67 1.87 1xy3D1 ARG 241 HD2 -0.06 -0.05 0.00 -0.04 3.22 3.08 1xy3D1 ARG 241 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1xy3D1 GLN 242 H -0.09 0.43 -0.39 -0.55 8.47 7.89 1xy3D1 GLN 242 HA -0.02 0.05 0.84 -0.75 4.36 4.48 1xy3D1 GLN 242 HB2 -0.11 0.03 -0.15 -0.04 2.15 1.88 1xy3D1 GLN 242 HB3 -0.20 0.07 0.08 -0.04 2.02 1.92 1xy3D1 GLN 242 HG2 -0.11 -0.00 -0.03 -0.04 2.40 2.21 1xy3D1 GLN 242 HG3 -0.13 -0.19 -0.13 -0.04 2.39 1.89 1xy3D1 GLN 242 HE21 0.11 -0.01 0.08 -0.04 6.97 7.11 1xy3D1 GLN 242 HE22 0.08 0.04 0.05 -0.04 7.69 7.81 1xy3D1 GLN 243 H 0.01 0.13 0.07 -0.55 8.47 8.13 1xy3D1 GLN 243 HA -0.02 0.24 0.48 -0.75 4.36 4.31 1xy3D1 GLN 243 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1xy3D1 GLN 243 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 1xy3D1 GLN 243 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 1xy3D1 GLN 243 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 1xy3D1 GLN 243 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1xy3D1 GLN 243 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1xy3D1 LEU 244 H 0.07 0.01 -0.10 -0.55 8.37 7.80 1xy3D1 LEU 244 HA 0.06 0.09 0.42 -0.75 4.35 4.17 1xy3D1 LEU 244 HB2 0.29 -0.04 0.08 -0.04 1.64 1.93 1xy3D1 LEU 244 HB3 0.62 -0.03 -0.05 -0.04 1.64 2.14 1xy3D1 LEU 244 HG 0.05 -0.01 0.02 -0.04 1.64 1.67 1xy3D1 LEU 244 HD13 -0.01 0.00 0.04 -0.04 0.93 0.93 1xy3D1 LEU 244 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 1xy3D1 ILE 245 H -0.10 0.17 -0.50 -0.55 8.25 7.26 1xy3D1 ILE 245 HA -0.23 0.01 0.47 -0.75 4.18 3.67 1xy3D1 ILE 245 HB -0.17 0.24 -0.01 -0.04 1.89 1.91 1xy3D1 ILE 245 HG12 -0.44 -0.12 -0.09 -0.04 1.49 0.81 1xy3D1 ILE 245 HG13 -0.42 0.03 -0.10 -0.04 1.21 0.68 1xy3D1 ILE 245 HG23 -0.13 -0.04 -0.21 -0.04 0.93 0.51 1xy3D1 ILE 245 HD13 -1.07 -0.03 -0.21 -0.04 0.88 -0.47 1xy3D1 GLU 246 H -0.06 0.68 0.40 -0.55 8.60 9.07 1xy3D1 GLU 246 HA -0.03 0.21 0.96 -0.75 4.29 4.68 1xy3D1 GLU 246 HB2 -0.01 0.09 0.03 -0.04 2.09 2.16 1xy3D1 GLU 246 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 1xy3D1 GLU 246 HG2 -0.02 0.02 0.07 -0.04 2.34 2.36 1xy3D1 GLU 246 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.24 1xy3D1 THR 247 H -0.03 0.20 0.34 -0.55 8.28 8.24 1xy3D1 THR 247 HA -0.02 0.33 0.92 -0.75 4.39 4.87 1xy3D1 THR 247 HB -0.00 0.02 -0.01 -0.04 4.32 4.29 1xy3D1 THR 247 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.95 1xy3D1 VAL 248 H 0.00 0.68 0.40 -0.55 8.24 8.77 1xy3D1 VAL 248 HA 0.04 0.22 1.12 -0.75 4.13 4.76 1xy3D1 VAL 248 HB 0.02 -0.01 0.17 -0.04 2.12 2.26 1xy3D1 VAL 248 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1xy3D1 VAL 248 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1xy3D1 GLU 249 H -0.03 0.70 0.42 -0.55 8.60 9.14 1xy3D1 GLU 249 HA 0.05 0.39 1.32 -0.75 4.29 5.29 1xy3D1 GLU 249 HB2 -0.01 -0.05 -0.02 -0.04 2.09 1.97 1xy3D1 GLU 249 HB3 -0.05 0.00 0.17 -0.04 1.99 2.07 1xy3D1 GLU 249 HG2 -0.02 -0.03 -0.29 -0.04 2.34 1.96 1xy3D1 GLU 249 HG3 0.01 0.08 -0.02 -0.04 2.34 2.37 1xy3D1 TYR 250 H 0.15 0.64 0.44 -0.55 8.29 8.97 1xy3D1 TYR 250 HA 0.02 0.33 1.19 -0.75 4.56 5.35 1xy3D1 TYR 250 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 1xy3D1 TYR 250 HB3 0.01 -0.01 -0.02 -0.04 2.98 2.91 1xy3D1 TYR 250 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.97 1xy3D1 TYR 250 HE2 -0.01 -0.00 -0.18 -0.04 6.85 6.61 1xy3D1 SER 251 H 0.11 0.49 0.27 -0.55 8.46 8.79 1xy3D1 SER 251 HA 0.05 0.14 0.84 -0.75 4.49 4.76 1xy3D1 SER 251 HB2 0.01 0.01 -0.07 -0.04 3.95 3.85 1xy3D1 SER 251 HB3 0.00 -0.02 0.20 -0.04 3.93 4.08 1xy3D1 LEU 252 H 0.03 0.69 0.24 -0.55 8.37 8.79 1xy3D1 LEU 252 HA 0.00 0.42 1.17 -0.75 4.35 5.20 1xy3D1 LEU 252 HB2 -0.00 -0.07 0.17 -0.04 1.64 1.69 1xy3D1 LEU 252 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 1xy3D1 LEU 252 HG 0.06 -0.06 -0.14 -0.04 1.64 1.46 1xy3D1 LEU 252 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.74 1xy3D1 LEU 252 HD23 0.07 0.05 -0.12 -0.04 0.89 0.84 1xy3D1 PRO 253 HA -0.04 0.20 0.82 -0.51 4.44 4.90 1xy3D1 PRO 253 HB2 -0.05 0.02 0.14 -0.04 2.28 2.35 1xy3D1 PRO 253 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1xy3D1 PRO 253 HG2 -0.03 -0.04 0.11 -0.04 2.03 2.03 1xy3D1 PRO 253 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.97 1xy3D1 PRO 253 HD2 -0.03 0.15 0.42 -0.04 3.68 4.18 1xy3D1 PRO 253 HD3 -0.01 0.36 0.26 -0.04 3.65 4.22 1xy3D1 ASN 254 H -0.09 0.41 0.23 -0.55 8.53 8.53 1xy3D1 ASN 254 HA -0.12 0.14 0.53 -0.75 4.76 4.56 1xy3D1 ASN 254 HB2 -0.20 -0.18 0.20 -0.04 2.88 2.67 1xy3D1 ASN 254 HB3 -0.39 0.02 -0.08 -0.04 2.79 2.30 1xy3D1 ASN 254 HD21 -0.09 -0.08 -0.04 -0.04 7.03 6.78 1xy3D1 ASN 254 HD22 -0.09 0.05 -0.02 -0.04 7.74 7.64 1xy3D1 LYS 255 H -0.12 0.66 0.28 -0.55 8.42 8.69 1xy3D1 LYS 255 HA -0.19 0.19 0.92 -0.75 4.32 4.47 1xy3D1 LYS 255 HB2 0.07 -0.09 -0.01 -0.04 1.87 1.80 1xy3D1 LYS 255 HB3 -0.04 0.06 -0.01 -0.04 1.79 1.75 1xy3D1 LYS 255 HG2 -0.07 0.10 -0.22 -0.04 1.46 1.22 1xy3D1 LYS 255 HG3 -0.05 0.01 -0.17 -0.04 1.46 1.21 1xy3D1 LYS 255 HD2 0.00 -0.06 -0.16 -0.04 1.69 1.44 1xy3D1 LYS 255 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.56 1xy3D1 LYS 255 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 1xy3D1 LYS 255 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1xy3D1 HIS 256 H -0.19 0.27 0.15 -0.55 8.41 8.10 1xy3D1 HIS 256 HA 0.14 0.14 0.80 -0.75 4.63 4.96 1xy3D1 HIS 256 HB2 -0.17 0.06 0.05 -0.04 3.26 3.16 1xy3D1 HIS 256 HB3 0.17 -0.01 -0.07 -0.04 3.20 3.25 1xy3D1 HIS 256 HD2 -0.02 0.24 -0.05 -0.04 6.97 7.09 1xy3D1 HIS 256 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.58 1xy3D1 TYR 257 H 0.41 0.25 0.14 -0.55 8.29 8.54 1xy3D1 TYR 257 HA 0.09 0.15 0.77 -0.75 4.56 4.82 1xy3D1 TYR 257 HB2 -0.03 -0.01 0.10 -0.04 3.06 3.07 1xy3D1 TYR 257 HB3 0.01 0.01 -0.12 -0.04 2.98 2.85 1xy3D1 TYR 257 HD2 0.02 0.02 -0.27 -0.04 7.15 6.87 1xy3D1 TYR 257 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 1xy3D1 PHE 258 H 0.27 0.56 0.12 -0.55 8.34 8.73 1xy3D1 PHE 258 HA 0.20 0.10 0.84 -0.75 4.62 5.01 1xy3D1 PHE 258 HB2 0.09 0.10 0.13 -0.04 3.15 3.44 1xy3D1 PHE 258 HB3 0.09 0.10 0.04 -0.04 3.06 3.25 1xy3D1 PHE 258 HD2 0.08 0.00 -0.27 -0.04 7.28 7.05 1xy3D1 PHE 258 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 1xy3D1 PHE 258 HZ -0.07 -0.01 -0.04 -0.04 7.32 7.16 1xy3D1 GLU 259 H 0.19 0.10 0.22 -0.55 8.60 8.57 1xy3D1 GLU 259 HA -0.21 0.16 0.64 -0.75 4.29 4.13 1xy3D1 GLU 259 HB2 0.08 -0.03 0.21 -0.04 2.09 2.31 1xy3D1 GLU 259 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.89 1xy3D1 GLU 259 HG2 -0.19 0.11 0.13 -0.04 2.34 2.34 1xy3D1 GLU 259 HG3 0.37 0.06 0.04 -0.04 2.34 2.77 1xy3D1 ILE 260 H -0.17 0.38 0.26 -0.55 8.25 8.17 1xy3D1 ILE 260 HA 0.07 0.16 0.97 -0.75 4.18 4.62 1xy3D1 ILE 260 HB -0.02 0.06 0.11 -0.04 1.89 2.00 1xy3D1 ILE 260 HG12 0.10 0.02 -0.14 -0.04 1.49 1.42 1xy3D1 ILE 260 HG13 0.07 -0.01 -0.31 -0.04 1.21 0.92 1xy3D1 ILE 260 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.76 1xy3D1 ILE 260 HD13 0.06 0.01 -0.28 -0.04 0.88 0.63 1xy3D1 ASP 261 H 0.09 0.21 0.08 -0.55 8.40 8.23 1xy3D1 ASP 261 HA 0.04 0.05 0.61 -0.75 4.63 4.57 1xy3D1 ASP 261 HB2 0.07 0.03 0.05 -0.04 2.71 2.81 1xy3D1 ASP 261 HB3 0.13 0.05 0.18 -0.04 2.70 3.02 1xy3D1 LEU 262 H -0.03 0.20 0.14 -0.55 8.37 8.14 1xy3D1 LEU 262 HA -0.27 0.21 0.85 -0.75 4.35 4.38 1xy3D1 LEU 262 HB2 -0.17 0.05 -0.05 -0.04 1.64 1.44 1xy3D1 LEU 262 HB3 -0.39 0.00 0.13 -0.04 1.64 1.34 1xy3D1 LEU 262 HG -0.03 0.10 -0.31 -0.04 1.64 1.36 1xy3D1 LEU 262 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 1xy3D1 LEU 262 HD23 0.07 0.03 -0.18 -0.04 0.89 0.76 1xy3D1 SER 263 H 0.00 0.04 -0.10 -0.55 8.46 7.85 1xy3D1 SER 263 HA -0.09 0.17 0.20 -0.75 4.49 4.03 1xy3D1 SER 263 HB2 0.02 0.02 -0.01 -0.04 3.95 3.93 1xy3D1 SER 263 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 1xy3D1 TRP 264 H 0.08 0.11 -0.47 -0.55 7.97 7.15 1xy3D1 TRP 264 HA 0.02 0.07 0.40 -0.75 4.62 4.35 1xy3D1 TRP 264 HB2 0.03 0.02 0.07 -0.04 3.23 3.31 1xy3D1 TRP 264 HB3 0.02 -0.01 0.04 -0.04 3.23 3.25 1xy3D1 TRP 264 HD1 0.02 -0.04 -0.06 -0.04 7.22 7.10 1xy3D1 TRP 264 HE1 0.02 0.16 0.11 -0.04 10.20 10.44 1xy3D1 TRP 264 HE3 0.08 -0.02 -0.24 -0.04 7.59 7.36 1xy3D1 TRP 264 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 1xy3D1 TRP 264 HZ3 0.13 -0.01 -0.05 -0.04 7.13 7.16 1xy3D1 TRP 264 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.12 1xy3D1 HIS 265 H -0.65 0.59 -0.47 -0.55 8.41 7.33 1xy3D1 HIS 265 HA -0.23 0.17 0.97 -0.75 4.63 4.79 1xy3D1 HIS 265 HB2 -1.86 -0.04 -0.02 -0.04 3.26 1.31 1xy3D1 HIS 265 HB3 -0.88 0.10 0.21 -0.04 3.20 2.59 1xy3D1 HIS 265 HD2 -0.22 -0.00 -0.01 -0.04 6.97 6.69 1xy3D1 HIS 265 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1xy3D1 LYS 266 H -0.20 0.23 0.00 -0.55 8.42 7.90 1xy3D1 LYS 266 HA -0.14 0.02 0.30 -0.75 4.32 3.76 1xy3D1 LYS 266 HB2 -0.18 0.21 0.12 -0.04 1.87 1.98 1xy3D1 LYS 266 HB3 -0.13 -0.01 0.18 -0.04 1.79 1.80 1xy3D1 LYS 266 HG2 -0.26 0.00 0.01 -0.04 1.46 1.17 1xy3D1 LYS 266 HG3 -0.80 -0.05 -0.29 -0.04 1.46 0.28 1xy3D1 LYS 266 HD2 -0.14 0.02 -0.03 -0.04 1.69 1.50 1xy3D1 LYS 266 HD3 -0.12 -0.00 0.01 -0.04 1.68 1.53 1xy3D1 LYS 266 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1xy3D1 LYS 266 HE3 -0.23 -0.01 -0.02 -0.04 2.99 2.70 1xy3D1 GLY 267 H -0.08 0.23 -0.16 -0.55 8.43 7.88 1xy3D1 GLY 267 HA2 -0.04 0.06 0.29 -0.51 4.01 3.81 1xy3D1 GLY 267 HA3 -0.04 -0.00 0.31 -0.51 4.01 3.77 1xy3D1 LEU 268 H -0.12 0.21 -0.60 -0.55 8.37 7.32 1xy3D1 LEU 268 HA -0.06 0.06 0.36 -0.75 4.35 3.95 1xy3D1 LEU 268 HB2 -0.12 0.35 0.07 -0.04 1.64 1.89 1xy3D1 LEU 268 HB3 -0.16 -0.20 -0.16 -0.04 1.64 1.09 1xy3D1 LEU 268 HG -0.08 -0.05 -0.10 -0.04 1.64 1.36 1xy3D1 LEU 268 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 1xy3D1 LEU 268 HD23 -0.07 0.00 0.02 -0.04 0.89 0.80 1xy3D1 GLN 269 H -0.04 0.20 0.18 -0.55 8.47 8.27 1xy3D1 GLN 269 HA -0.03 0.00 0.80 -0.75 4.36 4.38 1xy3D1 GLN 269 HB2 -0.02 0.04 0.20 -0.04 2.15 2.33 1xy3D1 GLN 269 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 1xy3D1 GLN 269 HG2 -0.02 0.20 0.08 -0.04 2.40 2.61 1xy3D1 GLN 269 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.35 1xy3D1 GLN 269 HE21 -0.01 -0.12 -0.11 -0.04 6.97 6.68 1xy3D1 GLN 269 HE22 -0.02 0.57 -0.07 -0.04 7.69 8.12 1xy3D1 ASN 270 H -0.03 0.04 0.11 -0.55 8.53 8.10 1xy3D1 ASN 270 HA -0.06 0.41 0.57 -0.75 4.76 4.93 1xy3D1 ASN 270 HB2 -0.07 -0.01 -0.27 -0.04 2.88 2.49 1xy3D1 ASN 270 HB3 -0.07 0.13 0.19 -0.04 2.79 3.00 1xy3D1 ASN 270 HD21 -0.12 0.02 0.26 -0.04 7.03 7.15 1xy3D1 ASN 270 HD22 -0.08 0.19 0.20 -0.04 7.74 8.00 1xy3D1 THR 271 H -0.02 0.15 0.01 -0.55 8.28 7.87 1xy3D1 THR 271 HA -0.04 0.26 0.91 -0.75 4.39 4.76 1xy3D1 THR 271 HB 0.02 0.02 0.07 -0.04 4.32 4.39 1xy3D1 THR 271 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.96 1xy3D1 GLY 272 H 0.06 0.18 0.15 -0.55 8.43 8.27 1xy3D1 GLY 272 HA2 0.10 0.11 0.38 -0.51 4.01 4.09 1xy3D1 GLY 272 HA3 0.06 0.01 0.44 -0.51 4.01 4.01 1xy3D1 LYS 273 H 0.05 0.12 0.23 -0.55 8.42 8.26 1xy3D1 LYS 273 HA 0.07 0.11 0.41 -0.75 4.32 4.15 1xy3D1 LYS 273 HB2 0.03 -0.06 0.18 -0.04 1.87 1.98 1xy3D1 LYS 273 HB3 0.02 0.05 -0.02 -0.04 1.79 1.80 1xy3D1 LYS 273 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 1xy3D1 LYS 273 HG3 0.04 0.04 0.10 -0.04 1.46 1.60 1xy3D1 LYS 273 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1xy3D1 LYS 273 HD3 0.02 -0.05 0.06 -0.04 1.68 1.66 1xy3D1 LYS 273 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xy3D1 LYS 273 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1xy3D1 ASN 274 H 0.03 0.36 -0.32 -0.55 8.53 8.05 1xy3D1 ASN 274 HA 0.02 0.22 0.71 -0.75 4.76 4.97 1xy3D1 ASN 274 HB2 -0.00 -0.13 -0.14 -0.04 2.88 2.57 1xy3D1 ASN 274 HB3 -0.01 0.16 -0.04 -0.04 2.79 2.86 1xy3D1 ASN 274 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 1xy3D1 ASN 274 HD22 0.01 0.07 0.00 -0.04 7.74 7.78 1xy3D1 ALA 275 H 0.04 0.34 -0.74 -0.55 8.40 7.50 1xy3D1 ALA 275 HA -0.14 0.02 0.05 -0.75 4.34 3.52 1xy3D1 ALA 275 HB3 -0.10 -0.04 -0.09 -0.04 1.41 1.14 1xy3D1 GLU 276 H -0.14 -0.04 0.25 -0.55 8.60 8.13 1xy3D1 GLU 276 HA 0.15 0.19 0.80 -0.75 4.29 4.67 1xy3D1 GLU 276 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 1xy3D1 GLU 276 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1xy3D1 GLU 276 HG2 0.06 -0.04 0.05 -0.04 2.34 2.37 1xy3D1 GLU 276 HG3 0.04 0.12 -0.15 -0.04 2.34 2.31 1xy3D1 VAL 277 H -0.10 0.04 0.25 -0.55 8.24 7.88 1xy3D1 VAL 277 HA 0.12 0.18 0.87 -0.75 4.13 4.54 1xy3D1 VAL 277 HB -0.04 -0.04 0.18 -0.04 2.12 2.19 1xy3D1 VAL 277 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1xy3D1 VAL 277 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1xy3D1 PHE 278 H 0.32 0.22 0.19 -0.55 8.34 8.52 1xy3D1 PHE 278 HA 0.13 0.20 0.96 -0.75 4.62 5.16 1xy3D1 PHE 278 HB2 0.22 -0.02 -0.07 -0.04 3.15 3.24 1xy3D1 PHE 278 HB3 0.26 -0.02 -0.15 -0.04 3.06 3.11 1xy3D1 PHE 278 HD2 0.14 0.06 -0.54 -0.04 7.28 6.90 1xy3D1 PHE 278 HE2 0.08 0.04 -0.28 -0.04 7.38 7.19 1xy3D1 PHE 278 HZ 0.07 0.04 -0.16 -0.04 7.32 7.23 1xy3D1 ALA 279 H 0.30 0.59 0.16 -0.55 8.40 8.90 1xy3D1 ALA 279 HA 0.09 0.22 0.94 -0.75 4.34 4.84 1xy3D1 ALA 279 HB3 0.09 -0.01 0.02 -0.04 1.41 1.47 1xy3D1 PRO 280 HA -0.72 0.10 0.54 -0.51 4.44 3.85 1xy3D1 PRO 280 HB2 -0.19 -0.02 0.00 -0.04 2.28 2.03 1xy3D1 PRO 280 HB3 -0.54 0.05 -0.00 -0.04 2.02 1.49 1xy3D1 PRO 280 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1xy3D1 PRO 280 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1xy3D1 PRO 280 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 1xy3D1 PRO 280 HD3 0.15 0.26 -0.15 -0.04 3.65 3.86 1xy3D1 GLN 281 H -0.40 0.72 0.36 -0.55 8.47 8.59 1xy3D1 GLN 281 HA -0.22 0.09 0.89 -0.75 4.36 4.36 1xy3D1 GLN 281 HB2 -0.28 -0.03 0.11 -0.04 2.15 1.91 1xy3D1 GLN 281 HB3 -0.31 0.07 -0.01 -0.04 2.02 1.73 1xy3D1 GLN 281 HG2 -0.58 0.06 -0.03 -0.04 2.40 1.80 1xy3D1 GLN 281 HG3 -1.45 -0.09 -0.09 -0.04 2.39 0.72 1xy3D1 GLN 281 HE21 -0.11 -0.07 -0.09 -0.04 6.97 6.66 1xy3D1 GLN 281 HE22 -0.22 0.48 -0.18 -0.04 7.69 7.74 1xy3D1 SER 282 H -0.12 0.14 0.17 -0.55 8.46 8.10 1xy3D1 SER 282 HA -0.09 0.09 0.48 -0.75 4.49 4.21 1xy3D1 SER 282 HB2 -0.06 -0.02 0.14 -0.04 3.95 3.97 1xy3D1 SER 282 HB3 -0.05 -0.01 0.02 -0.04 3.93 3.85 1xy3D1 ASP 283 H -0.08 0.19 0.07 -0.55 8.40 8.03 1xy3D1 ASP 283 HA -0.03 0.18 0.40 -0.75 4.63 4.42 1xy3D1 ASP 283 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.66 1xy3D1 ASP 283 HB3 -0.03 0.12 -0.06 -0.04 2.70 2.69 1xy3D1 PRO 284 HA -0.00 0.10 0.34 -0.51 4.44 4.36 1xy3D1 PRO 284 HB2 0.03 0.00 0.10 -0.04 2.28 2.37 1xy3D1 PRO 284 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1xy3D1 PRO 284 HG2 0.05 0.01 -0.05 -0.04 2.03 2.00 1xy3D1 PRO 284 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 1xy3D1 PRO 284 HD2 0.01 0.11 0.44 -0.04 3.68 4.20 1xy3D1 PRO 284 HD3 0.01 0.08 -0.00 -0.04 3.65 3.69 1xy3D1 ASN 285 H 0.03 0.22 0.16 -0.55 8.53 8.39 1xy3D1 ASN 285 HA 0.10 0.06 0.69 -0.75 4.76 4.86 1xy3D1 ASN 285 HB2 -0.12 0.58 0.16 -0.04 2.88 3.47 1xy3D1 ASN 285 HB3 -0.06 0.08 -0.16 -0.04 2.79 2.61 1xy3D1 ASN 285 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.89 1xy3D1 ASN 285 HD22 -0.03 0.06 -0.10 -0.04 7.74 7.63 1xy3D1 GLY 286 H 0.01 0.15 0.13 -0.55 8.43 8.18 1xy3D1 GLY 286 HA2 0.04 0.07 0.53 -0.51 4.01 4.14 1xy3D1 GLY 286 HA3 0.04 0.00 0.34 -0.51 4.01 3.88 1xy3D1 LEU 287 H -0.01 0.21 0.20 -0.55 8.37 8.23 1xy3D1 LEU 287 HA -0.02 0.20 0.90 -0.75 4.35 4.67 1xy3D1 LEU 287 HB2 -0.01 0.09 -0.11 -0.04 1.64 1.57 1xy3D1 LEU 287 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 1xy3D1 LEU 287 HG -0.01 -0.05 -0.26 -0.04 1.64 1.29 1xy3D1 LEU 287 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.73 1xy3D1 LEU 287 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1xy3D1 ILE 288 H -0.01 0.55 0.17 -0.55 8.25 8.40 1xy3D1 ILE 288 HA -0.01 0.18 1.06 -0.75 4.18 4.66 1xy3D1 ILE 288 HB -0.01 0.01 0.13 -0.04 1.89 1.97 1xy3D1 ILE 288 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.33 1xy3D1 ILE 288 HG13 -0.03 0.08 -0.44 -0.04 1.21 0.78 1xy3D1 ILE 288 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1xy3D1 ILE 288 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 1xy3D1 LYS 289 H 0.01 0.18 0.17 -0.55 8.42 8.23 1xy3D1 LYS 289 HA 0.04 0.30 1.08 -0.75 4.32 4.99 1xy3D1 LYS 289 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 1xy3D1 LYS 289 HB3 0.02 0.03 0.09 -0.04 1.79 1.88 1xy3D1 LYS 289 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1xy3D1 LYS 289 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.14 1xy3D1 LYS 289 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1xy3D1 LYS 289 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1xy3D1 LYS 289 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1xy3D1 LYS 289 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1xy3D1 CYS 290 H 0.07 0.57 0.33 -0.55 8.50 8.92 1xy3D1 CYS 290 HA 0.06 0.06 0.70 -0.75 4.58 4.65 1xy3D1 CYS 290 HB2 0.07 0.01 -0.47 -0.04 2.97 2.54 1xy3D1 CYS 290 HB3 0.13 -0.07 0.01 -0.04 2.97 3.00 1xy3D1 THR 291 H 0.05 0.21 0.16 -0.55 8.28 8.16 1xy3D1 THR 291 HA 0.04 0.26 1.13 -0.75 4.39 5.07 1xy3D1 THR 291 HB 0.03 -0.02 0.15 -0.04 4.32 4.43 1xy3D1 THR 291 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1xy3D1 VAL 292 H 0.04 0.84 0.39 -0.55 8.24 8.96 1xy3D1 VAL 292 HA 0.06 0.15 1.09 -0.75 4.13 4.68 1xy3D1 VAL 292 HB -0.01 -0.01 0.15 -0.04 2.12 2.20 1xy3D1 VAL 292 HG13 -0.10 0.02 -0.09 -0.04 0.97 0.75 1xy3D1 VAL 292 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.81 1xy3D1 GLY 293 H 0.03 0.15 0.17 -0.55 8.43 8.23 1xy3D1 GLY 293 HA2 -0.01 0.31 1.01 -0.51 4.01 4.81 1xy3D1 GLY 293 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1xy3D1 ARG 294 H -0.00 0.22 0.23 -0.55 8.46 8.35 1xy3D1 ARG 294 HA -0.00 0.13 0.74 -0.75 4.34 4.45 1xy3D1 ARG 294 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.96 1xy3D1 ARG 294 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.77 1xy3D1 ARG 294 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.59 1xy3D1 ARG 294 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 1xy3D1 ARG 294 HD2 -0.02 -0.02 0.13 -0.04 3.22 3.28 1xy3D1 ARG 294 HD3 -0.01 -0.09 0.06 -0.04 3.22 3.13 1xy3D1 SER 295 H 0.01 0.16 0.07 -0.55 8.46 8.15 1xy3D1 SER 295 HA 0.02 0.12 0.23 -0.75 4.49 4.10 1xy3D1 SER 295 HB2 0.01 0.01 0.11 -0.04 3.95 4.05 1xy3D1 SER 295 HB3 0.01 0.02 0.07 -0.04 3.93 3.99