============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 6 1.000 2.238 1.209 4.177 -99.200 -91.000 HIS 9 0.900 12.152 -10.948 2.640 -99.200 -91.000 HIS 10 0.900 16.765 -5.336 3.269 -99.200 -91.000 HIS 12 0.900 10.322 -5.828 -3.570 -99.200 -91.000 PHE 13 1.000 12.057 1.157 0.533 -99.200 -91.000 HIS 24 0.900 12.322 3.122 -4.631 -99.200 -91.000 HIS 25 0.900 17.322 -1.016 -4.357 -99.200 -91.000 HIS 27 0.900 22.751 2.230 -4.279 -99.200 -91.000 HIS 28 0.900 17.384 5.218 -7.596 -99.200 -91.000 HIS 30 0.900 17.044 13.251 -0.925 -99.200 -91.000 HIS 31 0.900 14.880 6.590 -0.283 -99.200 -91.000 HIS 33 0.900 8.330 12.344 0.391 -99.200 -91.000 PHE 34 1.000 3.112 6.301 -2.494 -99.200 -91.000 HIS 35 0.900 1.490 13.367 4.818 -99.200 -91.000 HIS 39 0.900 -9.233 11.268 4.110 -99.200 -91.000 HIS 48 0.900 0.760 16.393 -7.589 -99.200 -91.000 TYR 52 0.840 -6.868 11.002 -1.613 -99.200 -91.000 HIS 58 0.900 -7.564 -12.017 -12.384 -99.200 -91.000 TYR 62 0.840 -7.724 2.605 -10.398 -99.200 -91.000 HIS 65 0.900 -9.172 14.012 -7.839 -99.200 -91.000 HIS 66 0.900 -11.544 15.007 -2.620 -99.200 -91.000 HIS 68 0.900 -14.626 11.781 3.528 -99.200 -91.000 HIS 71 0.900 -12.006 -0.105 -5.253 -99.200 -91.000 PHE 74 1.000 -6.914 1.339 -0.493 -99.200 -91.000 HIS 75 0.900 -9.615 0.027 9.119 -99.200 -91.000 HIS 78 0.900 1.010 0.160 13.083 -99.200 -91.000 HIS 79 0.900 -0.403 -9.393 11.526 -99.200 -91.000 HIS 88 0.900 -16.829 -3.037 -0.648 -99.200 -91.000 HIS 89 0.900 -15.507 -5.931 -3.979 -99.200 -91.000 HIS 90 0.900 -12.067 -9.546 4.929 -99.200 -91.000 HIS 91 0.900 -9.987 -5.214 -1.897 -99.200 -91.000 TYR 92 0.840 -6.797 -7.808 4.959 -99.200 -91.000 HIS 97 0.900 10.894 -11.686 -3.468 -99.200 -91.000 HIS 98 0.900 10.584 -9.993 -10.393 -99.200 -91.000 HIS 100 0.900 1.482 -7.726 -10.352 -99.200 -91.000 HIS 106 0.900 -4.142 -16.734 4.219 -99.200 -91.000 HIS 107 0.900 -3.605 -10.731 8.426 -99.200 -91.000 HIS 109 0.900 4.216 -14.639 7.239 -99.200 -91.000 PHE 113 1.000 2.785 -4.602 1.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcdA1 MET 1 HA -0.01 -0.02 0.19 -0.75 4.52 3.92 1hcdA1 MET 1 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 1hcdA1 MET 1 HB3 0.05 -0.03 0.12 -0.04 2.03 2.13 1hcdA1 MET 1 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.50 1hcdA1 MET 1 HG3 -0.00 0.00 0.00 -0.04 2.56 2.52 1hcdA1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1hcdA1 GLY 2 H -0.08 0.44 0.22 -0.55 8.43 8.46 1hcdA1 GLY 2 HA2 -0.09 0.08 0.80 -0.51 4.01 4.29 1hcdA1 GLY 2 HA3 -0.09 -0.01 0.23 -0.51 4.01 3.63 1hcdA1 ASN 3 H -0.13 0.14 0.13 -0.55 8.53 8.12 1hcdA1 ASN 3 HA -0.19 0.18 0.87 -0.75 4.76 4.87 1hcdA1 ASN 3 HB2 -0.21 0.04 -0.29 -0.04 2.88 2.38 1hcdA1 ASN 3 HB3 -0.12 -0.07 0.11 -0.04 2.79 2.67 1hcdA1 ASN 3 HD21 -0.14 0.00 0.08 -0.04 7.03 6.93 1hcdA1 ASN 3 HD22 -0.17 -0.02 -0.08 -0.04 7.74 7.43 1hcdA1 ARG 4 H -0.12 0.09 0.10 -0.55 8.46 7.98 1hcdA1 ARG 4 HA 0.01 -0.10 0.65 -0.75 4.34 4.14 1hcdA1 ARG 4 HB2 -0.06 0.02 -0.32 -0.04 1.90 1.50 1hcdA1 ARG 4 HB3 -0.13 0.15 0.11 -0.04 1.80 1.90 1hcdA1 ARG 4 HG2 -0.08 -0.02 -0.15 -0.04 1.67 1.38 1hcdA1 ARG 4 HG3 0.04 -0.08 0.04 -0.04 1.67 1.63 1hcdA1 ARG 4 HD2 -0.02 -0.08 -0.09 -0.04 3.22 2.98 1hcdA1 ARG 4 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 1hcdA1 ALA 5 H -0.21 0.60 0.30 -0.55 8.40 8.54 1hcdA1 ALA 5 HA 0.07 0.22 0.85 -0.75 4.34 4.73 1hcdA1 ALA 5 HB3 0.00 0.03 -0.19 -0.04 1.41 1.21 1hcdA1 PHE 6 H 0.22 0.37 0.18 -0.55 8.34 8.56 1hcdA1 PHE 6 HA 0.11 0.23 0.96 -0.75 4.62 5.16 1hcdA1 PHE 6 HB2 -0.17 -0.02 0.14 -0.04 3.15 3.05 1hcdA1 PHE 6 HB3 -0.41 0.01 -0.05 -0.04 3.06 2.57 1hcdA1 PHE 6 HD2 -0.10 0.08 -0.11 -0.04 7.28 7.10 1hcdA1 PHE 6 HE2 -0.06 -0.01 -0.20 -0.04 7.38 7.06 1hcdA1 PHE 6 HZ -0.04 0.02 -0.20 -0.04 7.32 7.06 1hcdA1 LYS 7 H 0.39 0.51 0.26 -0.55 8.42 9.02 1hcdA1 LYS 7 HA 0.47 0.24 0.77 -0.75 4.32 5.04 1hcdA1 LYS 7 HB2 0.31 0.00 -0.08 -0.04 1.87 2.06 1hcdA1 LYS 7 HB3 0.23 -0.14 0.03 -0.04 1.79 1.87 1hcdA1 LYS 7 HG2 0.21 0.01 -0.36 -0.04 1.46 1.27 1hcdA1 LYS 7 HG3 0.42 0.10 -0.35 -0.04 1.46 1.58 1hcdA1 LYS 7 HD2 0.36 0.03 -0.22 -0.04 1.69 1.82 1hcdA1 LYS 7 HD3 0.33 0.00 -0.17 -0.04 1.68 1.80 1hcdA1 LYS 7 HE2 0.10 -0.02 -0.13 -0.04 2.99 2.89 1hcdA1 LYS 7 HE3 0.10 -0.11 -0.26 -0.04 2.99 2.67 1hcdA1 SER 8 H 0.23 0.60 0.29 -0.55 8.46 9.03 1hcdA1 SER 8 HA -0.21 0.18 0.85 -0.75 4.49 4.57 1hcdA1 SER 8 HB2 -0.19 0.07 0.21 -0.04 3.95 3.99 1hcdA1 SER 8 HB3 -0.16 -0.01 0.02 -0.04 3.93 3.74 1hcdA1 HIS 9 H 0.03 0.18 -0.16 -0.55 8.41 7.92 1hcdA1 HIS 9 HA -0.02 0.04 0.38 -0.75 4.63 4.28 1hcdA1 HIS 9 HB2 -0.10 0.07 -0.05 -0.04 3.26 3.14 1hcdA1 HIS 9 HB3 -0.10 0.02 0.33 -0.04 3.20 3.41 1hcdA1 HIS 9 HD2 -0.14 0.03 0.02 -0.04 6.97 6.83 1hcdA1 HIS 9 HE1 -0.02 0.04 0.01 -0.04 7.75 7.75 1hcdA1 HIS 10 H 0.22 0.17 0.10 -0.55 8.41 8.35 1hcdA1 HIS 10 HA 0.08 0.07 0.15 -0.75 4.63 4.17 1hcdA1 HIS 10 HB2 0.03 -0.00 0.10 -0.04 3.26 3.35 1hcdA1 HIS 10 HB3 0.14 0.01 0.04 -0.04 3.20 3.35 1hcdA1 HIS 10 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1hcdA1 HIS 10 HE1 0.07 0.00 0.01 -0.04 7.75 7.78 1hcdA1 GLY 11 H 0.05 0.03 -1.37 -0.55 8.43 6.60 1hcdA1 GLY 11 HA2 -0.10 0.08 0.49 -0.51 4.01 3.96 1hcdA1 GLY 11 HA3 -0.07 -0.03 0.19 -0.51 4.01 3.59 1hcdA1 HIS 12 H -0.22 0.51 -0.03 -0.55 8.41 8.13 1hcdA1 HIS 12 HA -0.27 0.11 0.18 -0.75 4.63 3.89 1hcdA1 HIS 12 HB2 0.01 -0.08 -0.31 -0.04 3.26 2.84 1hcdA1 HIS 12 HB3 -0.01 0.15 -0.16 -0.04 3.20 3.14 1hcdA1 HIS 12 HD2 0.15 -0.05 -0.28 -0.04 6.97 6.74 1hcdA1 HIS 12 HE1 -0.04 -0.10 -0.27 -0.04 7.75 7.30 1hcdA1 PHE 13 H -0.46 0.63 0.20 -0.55 8.34 8.16 1hcdA1 PHE 13 HA 0.34 0.19 0.78 -0.75 4.62 5.17 1hcdA1 PHE 13 HB2 0.21 -0.01 -0.33 -0.04 3.15 2.97 1hcdA1 PHE 13 HB3 0.20 -0.07 -0.35 -0.04 3.06 2.80 1hcdA1 PHE 13 HD2 0.20 -0.01 -0.20 -0.04 7.28 7.23 1hcdA1 PHE 13 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 1hcdA1 PHE 13 HZ -0.28 -0.18 0.02 -0.04 7.32 6.83 1hcdA1 LEU 14 H 0.45 0.46 0.24 -0.55 8.37 8.98 1hcdA1 LEU 14 HA 0.26 0.13 0.58 -0.75 4.35 4.57 1hcdA1 LEU 14 HB2 0.26 -0.20 0.22 -0.04 1.64 1.89 1hcdA1 LEU 14 HB3 0.17 0.05 0.02 -0.04 1.64 1.83 1hcdA1 LEU 14 HG 0.30 0.14 0.12 -0.04 1.64 2.16 1hcdA1 LEU 14 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.67 1hcdA1 LEU 14 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.09 1hcdA1 SER 15 H 0.26 0.76 0.46 -0.55 8.46 9.39 1hcdA1 SER 15 HA 0.26 0.11 0.67 -0.75 4.49 4.78 1hcdA1 SER 15 HB2 0.52 0.04 -0.38 -0.04 3.95 4.08 1hcdA1 SER 15 HB3 0.00 -0.06 -0.14 -0.04 3.93 3.69 1hcdA1 ALA 16 H -0.18 0.49 0.14 -0.55 8.40 8.31 1hcdA1 ALA 16 HA -0.07 0.10 0.78 -0.75 4.34 4.39 1hcdA1 ALA 16 HB3 -0.37 0.01 -0.10 -0.04 1.41 0.90 1hcdA1 GLU 17 H -0.05 0.57 0.16 -0.55 8.60 8.74 1hcdA1 GLU 17 HA -0.03 0.02 0.59 -0.75 4.29 4.12 1hcdA1 GLU 17 HB2 -0.08 0.05 -0.45 -0.04 2.09 1.57 1hcdA1 GLU 17 HB3 -0.03 -0.02 -0.11 -0.04 1.99 1.79 1hcdA1 GLU 17 HG2 -0.02 -0.02 -0.11 -0.04 2.34 2.14 1hcdA1 GLU 17 HG3 -0.01 -0.04 -0.15 -0.04 2.34 2.10 1hcdA1 GLY 18 H -0.03 0.11 0.10 -0.55 8.43 8.07 1hcdA1 GLY 18 HA2 -0.03 0.03 0.35 -0.51 4.01 3.86 1hcdA1 GLY 18 HA3 -0.01 0.00 0.39 -0.51 4.01 3.88 1hcdA1 GLU 19 H -0.00 0.10 0.16 -0.55 8.60 8.31 1hcdA1 GLU 19 HA 0.01 0.14 0.67 -0.75 4.29 4.36 1hcdA1 GLU 19 HB2 0.03 0.02 0.22 -0.04 2.09 2.32 1hcdA1 GLU 19 HB3 0.01 -0.02 0.09 -0.04 1.99 2.04 1hcdA1 GLU 19 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1hcdA1 GLU 19 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 1hcdA1 ALA 20 H 0.01 0.50 -0.55 -0.55 8.40 7.81 1hcdA1 ALA 20 HA 0.05 0.07 0.58 -0.75 4.34 4.28 1hcdA1 ALA 20 HB3 0.02 0.02 -0.07 -0.04 1.41 1.33 1hcdA1 VAL 21 H 0.06 0.17 0.14 -0.55 8.24 8.07 1hcdA1 VAL 21 HA 0.09 0.12 0.91 -0.75 4.13 4.49 1hcdA1 VAL 21 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1hcdA1 VAL 21 HG13 0.22 0.06 -0.08 -0.04 0.97 1.13 1hcdA1 VAL 21 HG23 0.21 -0.02 -0.21 -0.04 0.95 0.89 1hcdA1 LYS 22 H 0.05 0.56 0.19 -0.55 8.42 8.67 1hcdA1 LYS 22 HA 0.03 0.12 0.64 -0.75 4.32 4.35 1hcdA1 LYS 22 HB2 -0.10 0.04 -0.20 -0.04 1.87 1.57 1hcdA1 LYS 22 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.75 1hcdA1 LYS 22 HG2 0.00 0.19 -0.30 -0.04 1.46 1.30 1hcdA1 LYS 22 HG3 -0.02 -0.07 -0.71 -0.04 1.46 0.63 1hcdA1 LYS 22 HD2 -0.04 -0.00 -0.16 -0.04 1.69 1.45 1hcdA1 LYS 22 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.54 1hcdA1 LYS 22 HE2 -0.01 0.01 -0.19 -0.04 2.99 2.76 1hcdA1 LYS 22 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1hcdA1 THR 23 H -0.03 0.22 0.10 -0.55 8.28 8.03 1hcdA1 THR 23 HA 0.12 0.27 0.66 -0.75 4.39 4.69 1hcdA1 THR 23 HB 0.19 -0.04 -0.34 -0.04 4.32 4.09 1hcdA1 THR 23 HG23 0.09 0.03 -0.29 -0.04 1.22 1.01 1hcdA1 HIS 24 H 0.23 0.57 0.17 -0.55 8.41 8.83 1hcdA1 HIS 24 HA -0.03 0.13 0.48 -0.75 4.63 4.46 1hcdA1 HIS 24 HB2 -0.20 -0.08 0.18 -0.04 3.26 3.13 1hcdA1 HIS 24 HB3 -0.03 0.10 -0.23 -0.04 3.20 3.00 1hcdA1 HIS 24 HD2 0.06 -0.01 -0.08 -0.04 6.97 6.90 1hcdA1 HIS 24 HE1 0.32 0.03 -0.18 -0.04 7.75 7.88 1hcdA1 HIS 25 H -0.49 0.18 0.16 -0.55 8.41 7.72 1hcdA1 HIS 25 HA -0.92 0.10 0.77 -0.75 4.63 3.82 1hcdA1 HIS 25 HB2 -0.12 0.05 -0.00 -0.04 3.26 3.15 1hcdA1 HIS 25 HB3 -0.22 0.12 -0.06 -0.04 3.20 2.99 1hcdA1 HIS 25 HD2 -0.01 0.13 -0.25 -0.04 6.97 6.80 1hcdA1 HIS 25 HE1 -0.02 -0.00 0.03 -0.04 7.75 7.72 1hcdA1 GLY 26 H 0.05 0.11 0.10 -0.55 8.43 8.14 1hcdA1 GLY 26 HA2 -0.70 0.05 0.42 -0.51 4.01 3.27 1hcdA1 GLY 26 HA3 -0.46 0.02 0.31 -0.51 4.01 3.36 1hcdA1 HIS 27 H -0.29 0.22 0.04 -0.55 8.41 7.84 1hcdA1 HIS 27 HA -0.06 0.05 0.45 -0.75 4.63 4.32 1hcdA1 HIS 27 HB2 0.01 0.15 -0.34 -0.04 3.26 3.05 1hcdA1 HIS 27 HB3 -0.13 -0.12 0.05 -0.04 3.20 2.96 1hcdA1 HIS 27 HD2 0.05 -0.02 -0.32 -0.04 6.97 6.63 1hcdA1 HIS 27 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1hcdA1 HIS 28 H -0.35 0.15 0.13 -0.55 8.41 7.79 1hcdA1 HIS 28 HA 0.09 0.04 0.66 -0.75 4.63 4.66 1hcdA1 HIS 28 HB2 0.04 -0.00 0.02 -0.04 3.26 3.28 1hcdA1 HIS 28 HB3 0.06 -0.00 0.09 -0.04 3.20 3.30 1hcdA1 HIS 28 HD2 -0.08 -0.00 0.06 -0.04 6.97 6.90 1hcdA1 HIS 28 HE1 0.13 0.01 -0.01 -0.04 7.75 7.83 1hcdA1 ASP 29 H 0.06 0.08 0.16 -0.55 8.40 8.15 1hcdA1 ASP 29 HA -0.03 -0.01 0.33 -0.75 4.63 4.16 1hcdA1 ASP 29 HB2 0.18 0.20 -0.24 -0.04 2.71 2.81 1hcdA1 ASP 29 HB3 0.08 -0.08 0.16 -0.04 2.70 2.82 1hcdA1 HIS 30 H 0.06 0.05 0.13 -0.55 8.41 8.10 1hcdA1 HIS 30 HA -0.11 0.05 0.50 -0.75 4.63 4.31 1hcdA1 HIS 30 HB2 -0.09 -0.03 0.10 -0.04 3.26 3.20 1hcdA1 HIS 30 HB3 -0.20 0.05 -0.10 -0.04 3.20 2.90 1hcdA1 HIS 30 HD2 -0.14 0.02 -0.01 -0.04 6.97 6.80 1hcdA1 HIS 30 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.68 1hcdA1 HIS 31 H -0.61 0.10 0.08 -0.55 8.41 7.43 1hcdA1 HIS 31 HA 0.16 0.12 0.66 -0.75 4.63 4.81 1hcdA1 HIS 31 HB2 0.25 0.06 -0.06 -0.04 3.26 3.48 1hcdA1 HIS 31 HB3 -0.12 0.03 -0.06 -0.04 3.20 3.01 1hcdA1 HIS 31 HD2 0.01 0.04 -0.03 -0.04 6.97 6.95 1hcdA1 HIS 31 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.69 1hcdA1 THR 32 H 0.05 0.20 0.11 -0.55 8.28 8.08 1hcdA1 THR 32 HA -0.34 -0.06 0.32 -0.75 4.39 3.57 1hcdA1 THR 32 HB -0.16 0.05 -0.02 -0.04 4.32 4.15 1hcdA1 THR 32 HG23 -0.07 -0.01 0.05 -0.04 1.22 1.15 1hcdA1 HIS 33 H -0.54 0.01 0.17 -0.55 8.41 7.50 1hcdA1 HIS 33 HA -0.10 0.16 0.48 -0.75 4.63 4.43 1hcdA1 HIS 33 HB2 -0.06 0.12 0.06 -0.04 3.26 3.35 1hcdA1 HIS 33 HB3 -0.08 0.05 0.09 -0.04 3.20 3.22 1hcdA1 HIS 33 HD2 -0.08 0.01 0.02 -0.04 6.97 6.88 1hcdA1 HIS 33 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.62 1hcdA1 PHE 34 H 0.09 0.44 0.31 -0.55 8.34 8.62 1hcdA1 PHE 34 HA 0.03 0.10 0.77 -0.75 4.62 4.78 1hcdA1 PHE 34 HB2 -0.05 0.19 0.02 -0.04 3.15 3.27 1hcdA1 PHE 34 HB3 -0.02 -0.08 -0.15 -0.04 3.06 2.77 1hcdA1 PHE 34 HD2 0.02 0.06 -0.10 -0.04 7.28 7.23 1hcdA1 PHE 34 HE2 0.03 0.00 -0.27 -0.04 7.38 7.10 1hcdA1 PHE 34 HZ 0.02 -0.00 -0.23 -0.04 7.32 7.07 1hcdA1 HIS 35 H 0.26 0.34 0.20 -0.55 8.41 8.68 1hcdA1 HIS 35 HA -0.03 0.14 0.88 -0.75 4.63 4.86 1hcdA1 HIS 35 HB2 -0.07 -0.04 -0.00 -0.04 3.26 3.11 1hcdA1 HIS 35 HB3 -0.01 0.09 0.19 -0.04 3.20 3.43 1hcdA1 HIS 35 HD2 0.01 -0.07 -0.37 -0.04 6.97 6.49 1hcdA1 HIS 35 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 1hcdA1 VAL 36 H -0.18 0.59 0.23 -0.55 8.24 8.32 1hcdA1 VAL 36 HA 0.07 0.27 1.08 -0.75 4.13 4.79 1hcdA1 VAL 36 HB 0.02 -0.09 -0.14 -0.04 2.12 1.87 1hcdA1 VAL 36 HG13 -0.00 0.03 0.03 -0.04 0.97 0.98 1hcdA1 VAL 36 HG23 0.11 0.01 -0.18 -0.04 0.95 0.84 1hcdA1 GLU 37 H 0.12 0.63 0.39 -0.55 8.60 9.19 1hcdA1 GLU 37 HA 0.09 0.14 0.69 -0.75 4.29 4.46 1hcdA1 GLU 37 HB2 0.27 0.02 -0.08 -0.04 2.09 2.26 1hcdA1 GLU 37 HB3 0.22 0.01 -0.02 -0.04 1.99 2.16 1hcdA1 GLU 37 HG2 0.16 -0.04 -0.03 -0.04 2.34 2.39 1hcdA1 GLU 37 HG3 0.21 0.17 -0.15 -0.04 2.34 2.53 1hcdA1 ASN 38 H 0.09 0.10 0.19 -0.55 8.53 8.36 1hcdA1 ASN 38 HA 0.14 0.13 0.72 -0.75 4.76 5.00 1hcdA1 ASN 38 HB2 0.02 -0.03 -0.01 -0.04 2.88 2.83 1hcdA1 ASN 38 HB3 0.05 0.12 0.07 -0.04 2.79 2.99 1hcdA1 ASN 38 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1hcdA1 ASN 38 HD22 0.03 0.03 0.05 -0.04 7.74 7.80 1hcdA1 HIS 39 H 0.15 0.73 0.31 -0.55 8.41 9.06 1hcdA1 HIS 39 HA 0.08 0.03 0.67 -0.75 4.63 4.65 1hcdA1 HIS 39 HB2 0.12 -0.06 -0.16 -0.04 3.26 3.12 1hcdA1 HIS 39 HB3 0.16 -0.05 -0.07 -0.04 3.20 3.19 1hcdA1 HIS 39 HD2 0.34 -0.03 -0.02 -0.04 6.97 7.22 1hcdA1 HIS 39 HE1 0.23 -0.04 -0.07 -0.04 7.75 7.83 1hcdA1 GLY 40 H -0.07 0.12 0.12 -0.55 8.43 8.05 1hcdA1 GLY 40 HA2 -0.08 0.05 0.37 -0.51 4.01 3.83 1hcdA1 GLY 40 HA3 -0.05 -0.04 0.43 -0.51 4.01 3.84 1hcdA1 GLY 41 H -0.04 0.09 0.25 -0.55 8.43 8.18 1hcdA1 GLY 41 HA2 -0.02 0.15 0.73 -0.51 4.01 4.36 1hcdA1 GLY 41 HA3 -0.05 -0.03 0.40 -0.51 4.01 3.81 1hcdA1 LYS 42 H 0.02 0.55 0.03 -0.55 8.42 8.47 1hcdA1 LYS 42 HA 0.12 0.13 0.81 -0.75 4.32 4.63 1hcdA1 LYS 42 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1hcdA1 LYS 42 HB3 0.07 0.16 0.22 -0.04 1.79 2.20 1hcdA1 LYS 42 HG2 -0.42 -0.01 -0.03 -0.04 1.46 0.96 1hcdA1 LYS 42 HG3 -0.49 0.23 -0.22 -0.04 1.46 0.94 1hcdA1 LYS 42 HD2 -0.23 0.01 -0.10 -0.04 1.69 1.34 1hcdA1 LYS 42 HD3 -0.11 -0.23 -0.11 -0.04 1.68 1.19 1hcdA1 LYS 42 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 1hcdA1 LYS 42 HE3 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1hcdA1 VAL 43 H 0.15 0.45 0.46 -0.55 8.24 8.75 1hcdA1 VAL 43 HA 0.17 0.01 1.06 -0.75 4.13 4.61 1hcdA1 VAL 43 HB 0.11 0.10 -0.07 -0.04 2.12 2.22 1hcdA1 VAL 43 HG13 0.08 0.01 -0.23 -0.04 0.97 0.79 1hcdA1 VAL 43 HG23 0.11 -0.03 0.00 -0.04 0.95 0.99 1hcdA1 ALA 44 H 0.19 0.57 0.35 -0.55 8.40 8.97 1hcdA1 ALA 44 HA 0.13 -0.00 0.84 -0.75 4.34 4.56 1hcdA1 ALA 44 HB3 0.00 0.01 -0.04 -0.04 1.41 1.33 1hcdA1 LEU 45 H 0.03 0.16 0.25 -0.55 8.37 8.25 1hcdA1 LEU 45 HA -0.03 0.27 0.95 -0.75 4.35 4.78 1hcdA1 LEU 45 HB2 -0.15 -0.10 0.15 -0.04 1.64 1.50 1hcdA1 LEU 45 HB3 -0.22 0.04 -0.05 -0.04 1.64 1.37 1hcdA1 LEU 45 HG 0.00 -0.05 -0.41 -0.04 1.64 1.14 1hcdA1 LEU 45 HD13 -0.24 0.00 -0.12 -0.04 0.93 0.53 1hcdA1 LEU 45 HD23 0.03 0.03 -0.20 -0.04 0.89 0.70 1hcdA1 LYS 46 H -0.02 0.74 0.40 -0.55 8.42 8.98 1hcdA1 LYS 46 HA -0.29 0.37 0.76 -0.75 4.32 4.41 1hcdA1 LYS 46 HB2 -0.53 -0.04 0.11 -0.04 1.87 1.37 1hcdA1 LYS 46 HB3 -0.45 -0.01 -0.34 -0.04 1.79 0.95 1hcdA1 LYS 46 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 1hcdA1 LYS 46 HG3 -0.04 0.10 -0.08 -0.04 1.46 1.40 1hcdA1 LYS 46 HD2 -0.04 -0.16 -0.13 -0.04 1.69 1.32 1hcdA1 LYS 46 HD3 -0.02 -0.07 0.09 -0.04 1.68 1.63 1hcdA1 LYS 46 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1hcdA1 LYS 46 HE3 -0.04 0.07 -0.03 -0.04 2.99 2.94 1hcdA1 THR 47 H 0.03 0.04 0.22 -0.55 8.28 8.02 1hcdA1 THR 47 HA 0.05 0.10 0.43 -0.75 4.39 4.22 1hcdA1 THR 47 HB 0.22 -0.00 0.08 -0.04 4.32 4.57 1hcdA1 THR 47 HG23 0.11 0.00 -0.14 -0.04 1.22 1.15 1hcdA1 HIS 48 H 0.06 -0.22 0.26 -0.55 8.41 7.97 1hcdA1 HIS 48 HA 0.01 0.16 0.39 -0.75 4.63 4.44 1hcdA1 HIS 48 HB2 0.02 0.24 -0.14 -0.04 3.26 3.35 1hcdA1 HIS 48 HB3 0.03 -0.11 -0.13 -0.04 3.20 2.95 1hcdA1 HIS 48 HD2 0.04 0.02 -0.07 -0.04 6.97 6.91 1hcdA1 HIS 48 HE1 0.02 -0.00 0.00 -0.04 7.75 7.72 1hcdA1 CYS 49 H 0.02 -0.13 0.19 -0.55 8.50 8.03 1hcdA1 CYS 49 HA 0.03 0.01 0.34 -0.75 4.58 4.22 1hcdA1 CYS 49 HB2 -0.01 0.02 0.18 -0.04 2.97 3.12 1hcdA1 CYS 49 HB3 -0.00 -0.03 -0.01 -0.04 2.97 2.89 1hcdA1 GLY 50 H -0.01 -0.34 -0.21 -0.55 8.43 7.32 1hcdA1 GLY 50 HA2 -0.28 0.04 0.39 -0.51 4.01 3.65 1hcdA1 GLY 50 HA3 -0.16 0.13 0.28 -0.51 4.01 3.75 1hcdA1 LYS 51 H 0.04 -0.31 0.08 -0.55 8.42 7.68 1hcdA1 LYS 51 HA 0.16 0.46 0.81 -0.75 4.32 5.00 1hcdA1 LYS 51 HB2 0.11 -0.20 -0.02 -0.04 1.87 1.73 1hcdA1 LYS 51 HB3 0.13 0.07 -0.12 -0.04 1.79 1.83 1hcdA1 LYS 51 HG2 0.13 -0.14 -0.57 -0.04 1.46 0.84 1hcdA1 LYS 51 HG3 0.18 0.02 -0.18 -0.04 1.46 1.44 1hcdA1 LYS 51 HD2 0.15 -0.02 -0.07 -0.04 1.69 1.70 1hcdA1 LYS 51 HD3 0.15 0.29 -0.02 -0.04 1.68 2.06 1hcdA1 LYS 51 HE2 0.16 -0.02 -0.11 -0.04 2.99 2.98 1hcdA1 LYS 51 HE3 0.15 -0.02 -0.09 -0.04 2.99 2.98 1hcdA1 TYR 52 H 0.23 0.59 0.02 -0.55 8.29 8.58 1hcdA1 TYR 52 HA 0.02 0.37 0.86 -0.75 4.56 5.06 1hcdA1 TYR 52 HB2 0.01 -0.08 -0.41 -0.04 3.06 2.53 1hcdA1 TYR 52 HB3 0.01 0.18 -0.14 -0.04 2.98 2.99 1hcdA1 TYR 52 HD2 -0.06 -0.05 -0.41 -0.04 7.15 6.59 1hcdA1 TYR 52 HE2 -0.12 -0.07 -0.15 -0.04 6.85 6.47 1hcdA1 LEU 53 H -0.04 0.09 0.16 -0.55 8.37 8.04 1hcdA1 LEU 53 HA -0.10 0.02 0.48 -0.75 4.35 4.00 1hcdA1 LEU 53 HB2 -0.18 -0.04 0.09 -0.04 1.64 1.47 1hcdA1 LEU 53 HB3 -0.42 0.04 -0.07 -0.04 1.64 1.15 1hcdA1 LEU 53 HG -0.40 -0.05 -0.03 -0.04 1.64 1.11 1hcdA1 LEU 53 HD13 -0.63 -0.01 -0.10 -0.04 0.93 0.15 1hcdA1 LEU 53 HD23 -0.28 0.01 -0.03 -0.04 0.89 0.55 1hcdA1 SER 54 H -0.18 0.41 0.47 -0.55 8.46 8.61 1hcdA1 SER 54 HA -0.21 0.32 0.62 -0.75 4.49 4.46 1hcdA1 SER 54 HB2 -1.12 -0.08 -0.59 -0.04 3.95 2.11 1hcdA1 SER 54 HB3 -0.78 -0.06 -0.05 -0.04 3.93 3.00 1hcdA1 ILE 55 H -0.63 0.27 0.13 -0.55 8.25 7.46 1hcdA1 ILE 55 HA -0.10 -0.03 0.82 -0.75 4.18 4.12 1hcdA1 ILE 55 HB -0.04 0.07 -0.38 -0.04 1.89 1.49 1hcdA1 ILE 55 HG12 -0.40 0.04 0.05 -0.04 1.49 1.14 1hcdA1 ILE 55 HG13 0.05 0.01 -0.24 -0.04 1.21 0.99 1hcdA1 ILE 55 HG23 0.00 0.00 -0.10 -0.04 0.93 0.80 1hcdA1 ILE 55 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.85 1hcdA1 GLY 56 H 0.22 0.50 0.15 -0.55 8.43 8.75 1hcdA1 GLY 56 HA2 0.37 0.11 0.49 -0.51 4.01 4.46 1hcdA1 GLY 56 HA3 0.25 -0.01 0.26 -0.51 4.01 4.00 1hcdA1 ASP 57 H 0.14 0.23 0.24 -0.55 8.40 8.47 1hcdA1 ASP 57 HA 0.10 0.09 0.30 -0.75 4.63 4.36 1hcdA1 ASP 57 HB2 0.09 -0.08 0.08 -0.04 2.71 2.75 1hcdA1 ASP 57 HB3 0.10 0.20 0.23 -0.04 2.70 3.19 1hcdA1 HIS 58 H 0.13 0.17 0.09 -0.55 8.41 8.25 1hcdA1 HIS 58 HA 0.04 0.05 0.42 -0.75 4.63 4.38 1hcdA1 HIS 58 HB2 0.03 -0.01 -0.07 -0.04 3.26 3.17 1hcdA1 HIS 58 HB3 0.05 -0.07 0.06 -0.04 3.20 3.20 1hcdA1 HIS 58 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 1hcdA1 HIS 58 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1hcdA1 LYS 59 H 0.16 0.18 0.41 -0.55 8.42 8.61 1hcdA1 LYS 59 HA 0.03 -0.02 0.46 -0.75 4.32 4.04 1hcdA1 LYS 59 HB2 0.12 0.06 0.21 -0.04 1.87 2.22 1hcdA1 LYS 59 HB3 -0.10 0.11 -0.02 -0.04 1.79 1.74 1hcdA1 LYS 59 HG2 0.02 -0.11 -0.06 -0.04 1.46 1.27 1hcdA1 LYS 59 HG3 0.10 0.03 0.06 -0.04 1.46 1.61 1hcdA1 LYS 59 HD2 0.07 0.05 0.01 -0.04 1.69 1.77 1hcdA1 LYS 59 HD3 -0.21 -0.01 -0.07 -0.04 1.68 1.35 1hcdA1 LYS 59 HE2 0.07 0.02 0.00 -0.04 2.99 3.04 1hcdA1 LYS 59 HE3 0.06 -0.00 -0.01 -0.04 2.99 2.99 1hcdA1 GLN 60 H 0.12 0.41 0.30 -0.55 8.47 8.75 1hcdA1 GLN 60 HA 0.14 0.21 0.93 -0.75 4.36 4.89 1hcdA1 GLN 60 HB2 0.10 0.06 0.11 -0.04 2.15 2.39 1hcdA1 GLN 60 HB3 0.11 -0.00 0.01 -0.04 2.02 2.10 1hcdA1 GLN 60 HG2 0.14 -0.12 0.27 -0.04 2.40 2.65 1hcdA1 GLN 60 HG3 0.18 -0.03 -0.12 -0.04 2.39 2.38 1hcdA1 GLN 60 HE21 0.10 -0.03 -0.11 -0.04 6.97 6.90 1hcdA1 GLN 60 HE22 0.05 0.05 -0.05 -0.04 7.69 7.70 1hcdA1 VAL 61 H 0.14 0.24 0.22 -0.55 8.24 8.30 1hcdA1 VAL 61 HA 0.08 0.07 0.94 -0.75 4.13 4.46 1hcdA1 VAL 61 HB 0.09 0.01 0.04 -0.04 2.12 2.22 1hcdA1 VAL 61 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 1hcdA1 VAL 61 HG23 0.07 0.02 -0.35 -0.04 0.95 0.64 1hcdA1 TYR 62 H -0.12 0.64 0.27 -0.55 8.29 8.52 1hcdA1 TYR 62 HA 0.04 0.08 0.38 -0.75 4.56 4.31 1hcdA1 TYR 62 HB2 0.04 -0.05 0.17 -0.04 3.06 3.18 1hcdA1 TYR 62 HB3 0.04 0.13 -0.15 -0.04 2.98 2.95 1hcdA1 TYR 62 HD2 0.04 0.04 -0.35 -0.04 7.15 6.85 1hcdA1 TYR 62 HE2 0.05 0.02 -0.42 -0.04 6.85 6.46 1hcdA1 LEU 63 H 0.36 0.18 0.13 -0.55 8.37 8.48 1hcdA1 LEU 63 HA -0.01 0.26 0.81 -0.75 4.35 4.65 1hcdA1 LEU 63 HB2 0.15 -0.05 0.07 -0.04 1.64 1.76 1hcdA1 LEU 63 HB3 0.14 0.04 -0.05 -0.04 1.64 1.73 1hcdA1 LEU 63 HG 0.06 0.02 -0.31 -0.04 1.64 1.37 1hcdA1 LEU 63 HD13 0.03 0.00 -0.34 -0.04 0.93 0.58 1hcdA1 LEU 63 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.82 1hcdA1 SER 64 H 0.07 0.69 0.08 -0.55 8.46 8.76 1hcdA1 SER 64 HA 0.21 0.15 0.75 -0.75 4.49 4.85 1hcdA1 SER 64 HB2 0.14 -0.02 -0.05 -0.04 3.95 3.98 1hcdA1 SER 64 HB3 0.08 0.13 0.10 -0.04 3.93 4.21 1hcdA1 HIS 65 H 0.10 0.11 0.08 -0.55 8.41 8.15 1hcdA1 HIS 65 HA 0.08 0.14 0.55 -0.75 4.63 4.65 1hcdA1 HIS 65 HB2 -0.12 -0.04 0.01 -0.04 3.26 3.07 1hcdA1 HIS 65 HB3 -0.40 0.11 0.02 -0.04 3.20 2.90 1hcdA1 HIS 65 HD2 0.03 0.13 -0.17 -0.04 6.97 6.92 1hcdA1 HIS 65 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 1hcdA1 HIS 66 H -0.56 0.10 0.02 -0.55 8.41 7.43 1hcdA1 HIS 66 HA -2.11 0.09 0.43 -0.75 4.63 2.29 1hcdA1 HIS 66 HB2 -0.39 0.00 0.00 -0.04 3.26 2.84 1hcdA1 HIS 66 HB3 -0.47 -0.01 0.02 -0.04 3.20 2.70 1hcdA1 HIS 66 HD2 -0.13 0.02 -0.01 -0.04 6.97 6.80 1hcdA1 HIS 66 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 1hcdA1 LEU 67 H -0.41 0.21 0.11 -0.55 8.37 7.73 1hcdA1 LEU 67 HA -0.18 0.08 0.60 -0.75 4.35 4.09 1hcdA1 LEU 67 HB2 -0.17 0.14 -0.23 -0.04 1.64 1.35 1hcdA1 LEU 67 HB3 -0.22 0.09 -0.44 -0.04 1.64 1.03 1hcdA1 LEU 67 HG -0.08 0.02 -0.13 -0.04 1.64 1.41 1hcdA1 LEU 67 HD13 -0.09 -0.07 -0.47 -0.04 0.93 0.26 1hcdA1 LEU 67 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.71 1hcdA1 HIS 68 H -0.09 0.21 0.10 -0.55 8.41 8.09 1hcdA1 HIS 68 HA 0.03 0.10 0.73 -0.75 4.63 4.73 1hcdA1 HIS 68 HB2 0.01 0.02 0.14 -0.04 3.26 3.38 1hcdA1 HIS 68 HB3 0.01 0.02 -0.00 -0.04 3.20 3.19 1hcdA1 HIS 68 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 1hcdA1 HIS 68 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 1hcdA1 GLY 69 H 0.05 0.20 -0.09 -0.55 8.43 8.04 1hcdA1 GLY 69 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1hcdA1 GLY 69 HA3 -0.06 0.10 0.63 -0.51 4.01 4.17 1hcdA1 ASP 70 H -0.12 0.30 0.12 -0.55 8.40 8.16 1hcdA1 ASP 70 HA -0.20 0.18 0.29 -0.75 4.63 4.15 1hcdA1 ASP 70 HB2 -0.13 0.21 -0.15 -0.04 2.71 2.60 1hcdA1 ASP 70 HB3 -0.17 -0.07 -0.14 -0.04 2.70 2.27 1hcdA1 HIS 71 H -0.69 0.39 0.17 -0.55 8.41 7.74 1hcdA1 HIS 71 HA -0.33 -0.06 0.39 -0.75 4.63 3.87 1hcdA1 HIS 71 HB2 -0.14 -0.10 -0.15 -0.04 3.26 2.83 1hcdA1 HIS 71 HB3 -0.14 0.09 0.38 -0.04 3.20 3.49 1hcdA1 HIS 71 HD2 0.20 -0.13 0.02 -0.04 6.97 7.01 1hcdA1 HIS 71 HE1 0.14 0.00 0.09 -0.04 7.75 7.94 1hcdA1 SER 72 H -0.23 0.10 -0.63 -0.55 8.46 7.15 1hcdA1 SER 72 HA -0.06 0.32 0.83 -0.75 4.49 4.82 1hcdA1 SER 72 HB2 -0.05 -0.03 -0.00 -0.04 3.95 3.82 1hcdA1 SER 72 HB3 -0.07 -0.09 -0.07 -0.04 3.93 3.65 1hcdA1 LEU 73 H -0.14 -0.05 -0.09 -0.55 8.37 7.55 1hcdA1 LEU 73 HA 0.23 0.11 0.66 -0.75 4.35 4.59 1hcdA1 LEU 73 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.59 1hcdA1 LEU 73 HB3 -0.05 0.06 0.01 -0.04 1.64 1.62 1hcdA1 LEU 73 HG -0.08 -0.13 -0.45 -0.04 1.64 0.95 1hcdA1 LEU 73 HD13 0.06 0.03 -0.25 -0.04 0.93 0.73 1hcdA1 LEU 73 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 1hcdA1 PHE 74 H 0.17 0.42 0.19 -0.55 8.34 8.56 1hcdA1 PHE 74 HA -0.01 0.11 0.82 -0.75 4.62 4.79 1hcdA1 PHE 74 HB2 -0.04 0.03 -0.09 -0.04 3.15 3.01 1hcdA1 PHE 74 HB3 -0.06 -0.04 -0.08 -0.04 3.06 2.84 1hcdA1 PHE 74 HD2 -0.05 -0.04 -0.52 -0.04 7.28 6.63 1hcdA1 PHE 74 HE2 -0.03 0.16 -0.39 -0.04 7.38 7.08 1hcdA1 PHE 74 HZ -0.16 0.03 -0.28 -0.04 7.32 6.86 1hcdA1 HIS 75 H 0.19 0.65 0.33 -0.55 8.41 9.03 1hcdA1 HIS 75 HA 0.02 0.00 1.00 -0.75 4.63 4.90 1hcdA1 HIS 75 HB2 -0.05 -0.04 0.07 -0.04 3.26 3.21 1hcdA1 HIS 75 HB3 -0.08 0.04 0.24 -0.04 3.20 3.36 1hcdA1 HIS 75 HD2 -0.05 -0.01 -0.03 -0.04 6.97 6.83 1hcdA1 HIS 75 HE1 -0.01 0.06 0.10 -0.04 7.75 7.85 1hcdA1 LEU 76 H 0.02 0.24 0.22 -0.55 8.37 8.30 1hcdA1 LEU 76 HA -0.10 0.30 1.07 -0.75 4.35 4.86 1hcdA1 LEU 76 HB2 -0.13 -0.04 -0.04 -0.04 1.64 1.40 1hcdA1 LEU 76 HB3 0.02 -0.03 -0.16 -0.04 1.64 1.43 1hcdA1 LEU 76 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 1hcdA1 LEU 76 HD13 -0.04 0.02 -0.22 -0.04 0.93 0.64 1hcdA1 LEU 76 HD23 0.11 -0.00 -0.19 -0.04 0.89 0.77 1hcdA1 GLU 77 H -0.06 0.65 0.37 -0.55 8.60 9.01 1hcdA1 GLU 77 HA -0.17 0.06 0.78 -0.75 4.29 4.20 1hcdA1 GLU 77 HB2 -0.24 0.06 -0.21 -0.04 2.09 1.66 1hcdA1 GLU 77 HB3 -0.16 -0.00 -0.10 -0.04 1.99 1.69 1hcdA1 GLU 77 HG2 -0.09 -0.05 -0.04 -0.04 2.34 2.13 1hcdA1 GLU 77 HG3 -0.04 0.28 -0.15 -0.04 2.34 2.40 1hcdA1 HIS 78 H -0.18 0.09 0.15 -0.55 8.41 7.93 1hcdA1 HIS 78 HA 0.10 0.12 0.52 -0.75 4.63 4.62 1hcdA1 HIS 78 HB2 0.05 -0.03 0.06 -0.04 3.26 3.31 1hcdA1 HIS 78 HB3 0.07 -0.02 0.08 -0.04 3.20 3.29 1hcdA1 HIS 78 HD2 0.04 -0.01 0.01 -0.04 6.97 6.96 1hcdA1 HIS 78 HE1 0.08 0.03 -0.10 -0.04 7.75 7.71 1hcdA1 HIS 79 H 0.22 0.44 0.02 -0.55 8.41 8.56 1hcdA1 HIS 79 HA 0.09 0.09 0.52 -0.75 4.63 4.57 1hcdA1 HIS 79 HB2 0.14 0.18 -0.50 -0.04 3.26 3.04 1hcdA1 HIS 79 HB3 0.11 -0.13 -0.30 -0.04 3.20 2.83 1hcdA1 HIS 79 HD2 0.09 0.04 -0.09 -0.04 6.97 6.97 1hcdA1 HIS 79 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.64 1hcdA1 GLY 80 H 0.17 0.18 0.01 -0.55 8.43 8.25 1hcdA1 GLY 80 HA2 0.06 0.04 0.41 -0.51 4.01 4.01 1hcdA1 GLY 80 HA3 0.01 0.06 0.47 -0.51 4.01 4.04 1hcdA1 GLY 81 H -0.05 0.39 0.51 -0.55 8.43 8.74 1hcdA1 GLY 81 HA2 -0.03 0.14 0.74 -0.51 4.01 4.35 1hcdA1 GLY 81 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.78 1hcdA1 LYS 82 H -0.02 0.43 0.24 -0.55 8.42 8.52 1hcdA1 LYS 82 HA 0.06 0.09 0.92 -0.75 4.32 4.64 1hcdA1 LYS 82 HB2 0.03 0.04 0.14 -0.04 1.87 2.03 1hcdA1 LYS 82 HB3 0.06 0.19 0.15 -0.04 1.79 2.15 1hcdA1 LYS 82 HG2 -0.12 -0.11 0.10 -0.04 1.46 1.29 1hcdA1 LYS 82 HG3 -0.07 0.04 0.03 -0.04 1.46 1.42 1hcdA1 LYS 82 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 1hcdA1 LYS 82 HD3 -0.03 0.07 -0.47 -0.04 1.68 1.21 1hcdA1 LYS 82 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.83 1hcdA1 LYS 82 HE3 -0.09 -0.02 -0.04 -0.04 2.99 2.80 1hcdA1 VAL 83 H 0.19 0.78 0.40 -0.55 8.24 9.06 1hcdA1 VAL 83 HA 0.24 0.14 0.62 -0.75 4.13 4.36 1hcdA1 VAL 83 HB 0.28 0.01 -0.24 -0.04 2.12 2.13 1hcdA1 VAL 83 HG13 0.31 -0.06 -0.43 -0.04 0.97 0.76 1hcdA1 VAL 83 HG23 0.09 0.02 -0.21 -0.04 0.95 0.80 1hcdA1 SER 84 H 0.10 0.57 0.29 -0.55 8.46 8.88 1hcdA1 SER 84 HA 0.19 0.07 0.83 -0.75 4.49 4.82 1hcdA1 SER 84 HB2 0.10 0.02 0.04 -0.04 3.95 4.07 1hcdA1 SER 84 HB3 0.20 0.09 0.11 -0.04 3.93 4.29 1hcdA1 ILE 85 H 0.09 0.25 0.26 -0.55 8.25 8.30 1hcdA1 ILE 85 HA -0.12 0.11 0.90 -0.75 4.18 4.32 1hcdA1 ILE 85 HB -0.25 -0.03 0.08 -0.04 1.89 1.65 1hcdA1 ILE 85 HG12 -0.62 0.03 -0.19 -0.04 1.49 0.67 1hcdA1 ILE 85 HG13 -0.56 -0.10 -0.36 -0.04 1.21 0.15 1hcdA1 ILE 85 HG23 -0.34 0.01 -0.14 -0.04 0.93 0.42 1hcdA1 ILE 85 HD13 -1.17 0.01 -0.14 -0.04 0.88 -0.46 1hcdA1 LYS 86 H 0.02 0.31 0.21 -0.55 8.42 8.41 1hcdA1 LYS 86 HA -0.18 0.11 0.97 -0.75 4.32 4.47 1hcdA1 LYS 86 HB2 -0.98 0.01 -0.17 -0.04 1.87 0.69 1hcdA1 LYS 86 HB3 -0.28 0.12 0.14 -0.04 1.79 1.74 1hcdA1 LYS 86 HG2 -0.61 0.29 0.02 -0.04 1.46 1.12 1hcdA1 LYS 86 HG3 -1.16 -0.04 -0.12 -0.04 1.46 0.11 1hcdA1 LYS 86 HD2 -0.13 -0.06 -0.03 -0.04 1.69 1.43 1hcdA1 LYS 86 HD3 -0.18 -0.06 -0.21 -0.04 1.68 1.19 1hcdA1 LYS 86 HE2 -0.33 0.00 -0.03 -0.04 2.99 2.59 1hcdA1 LYS 86 HE3 -0.06 -0.06 -0.04 -0.04 2.99 2.80 1hcdA1 GLY 87 H -0.17 0.52 0.17 -0.55 8.43 8.41 1hcdA1 GLY 87 HA2 -0.24 0.02 0.81 -0.51 4.01 4.09 1hcdA1 GLY 87 HA3 0.13 -0.01 0.34 -0.51 4.01 3.96 1hcdA1 HIS 88 H 0.06 0.07 0.07 -0.55 8.41 8.06 1hcdA1 HIS 88 HA -0.26 0.12 0.37 -0.75 4.63 4.11 1hcdA1 HIS 88 HB2 -0.22 0.02 0.02 -0.04 3.26 3.04 1hcdA1 HIS 88 HB3 -0.39 0.08 0.04 -0.04 3.20 2.88 1hcdA1 HIS 88 HD2 -0.82 0.07 0.04 -0.04 6.97 6.21 1hcdA1 HIS 88 HE1 -0.11 0.05 0.02 -0.04 7.75 7.66 1hcdA1 HIS 89 H -1.60 0.15 0.13 -0.55 8.41 6.54 1hcdA1 HIS 89 HA -0.26 0.03 0.31 -0.75 4.63 3.95 1hcdA1 HIS 89 HB2 0.26 0.09 -0.18 -0.04 3.26 3.39 1hcdA1 HIS 89 HB3 0.05 0.02 0.14 -0.04 3.20 3.36 1hcdA1 HIS 89 HD2 -0.15 0.02 0.06 -0.04 6.97 6.86 1hcdA1 HIS 89 HE1 0.03 0.05 -0.01 -0.04 7.75 7.79 1hcdA1 HIS 90 H -0.21 -0.09 -0.93 -0.55 8.41 6.64 1hcdA1 HIS 90 HA -0.20 0.07 0.23 -0.75 4.63 3.97 1hcdA1 HIS 90 HB2 -0.06 -0.11 -0.10 -0.04 3.26 2.95 1hcdA1 HIS 90 HB3 0.00 0.11 -0.03 -0.04 3.20 3.24 1hcdA1 HIS 90 HD2 -0.04 -0.04 0.01 -0.04 6.97 6.86 1hcdA1 HIS 90 HE1 0.16 0.01 0.03 -0.04 7.75 7.92 1hcdA1 HIS 91 H -0.53 0.56 -0.31 -0.55 8.41 7.59 1hcdA1 HIS 91 HA 0.10 0.15 0.71 -0.75 4.63 4.83 1hcdA1 HIS 91 HB2 0.11 0.05 -0.11 -0.04 3.26 3.26 1hcdA1 HIS 91 HB3 0.11 -0.06 -0.15 -0.04 3.20 3.06 1hcdA1 HIS 91 HD2 0.10 -0.00 -0.49 -0.04 6.97 6.54 1hcdA1 HIS 91 HE1 0.23 -0.15 -0.20 -0.04 7.75 7.59 1hcdA1 TYR 92 H 0.35 0.74 0.38 -0.55 8.29 9.21 1hcdA1 TYR 92 HA 0.06 0.18 1.08 -0.75 4.56 5.13 1hcdA1 TYR 92 HB2 0.07 0.10 0.15 -0.04 3.06 3.34 1hcdA1 TYR 92 HB3 0.08 0.03 0.20 -0.04 2.98 3.25 1hcdA1 TYR 92 HD2 -0.07 0.05 0.04 -0.04 7.15 7.13 1hcdA1 TYR 92 HE2 -0.36 -0.02 -0.06 -0.04 6.85 6.36 1hcdA1 ILE 93 H 0.17 0.36 0.26 -0.55 8.25 8.49 1hcdA1 ILE 93 HA 0.11 0.15 0.79 -0.75 4.18 4.47 1hcdA1 ILE 93 HB -0.05 -0.05 -0.08 -0.04 1.89 1.67 1hcdA1 ILE 93 HG12 -0.38 -0.05 -0.10 -0.04 1.49 0.91 1hcdA1 ILE 93 HG13 -0.12 -0.04 -0.08 -0.04 1.21 0.93 1hcdA1 ILE 93 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.71 1hcdA1 ILE 93 HD13 -0.11 0.02 -0.19 -0.04 0.88 0.56 1hcdA1 SER 94 H 0.10 0.74 0.34 -0.55 8.46 9.10 1hcdA1 SER 94 HA 0.18 0.13 0.59 -0.75 4.49 4.64 1hcdA1 SER 94 HB2 0.09 -0.08 -0.41 -0.04 3.95 3.52 1hcdA1 SER 94 HB3 0.02 -0.13 -0.45 -0.04 3.93 3.33 1hcdA1 ALA 95 H -0.00 0.39 0.13 -0.55 8.40 8.37 1hcdA1 ALA 95 HA 0.05 0.19 0.54 -0.75 4.34 4.36 1hcdA1 ALA 95 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1hcdA1 ASP 96 H -0.01 0.63 0.01 -0.55 8.40 8.48 1hcdA1 ASP 96 HA 0.03 0.17 0.70 -0.75 4.63 4.77 1hcdA1 ASP 96 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 1hcdA1 ASP 96 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.64 1hcdA1 HIS 97 H 0.12 0.43 -0.23 -0.55 8.41 8.19 1hcdA1 HIS 97 HA 0.14 0.16 0.32 -0.75 4.63 4.49 1hcdA1 HIS 97 HB2 0.02 0.02 -0.10 -0.04 3.26 3.16 1hcdA1 HIS 97 HB3 0.06 0.10 0.24 -0.04 3.20 3.57 1hcdA1 HIS 97 HD2 0.00 0.03 0.05 -0.04 6.97 7.01 1hcdA1 HIS 97 HE1 -0.11 -0.01 -0.01 -0.04 7.75 7.58 1hcdA1 HIS 98 H -0.20 0.15 0.20 -0.55 8.41 8.01 1hcdA1 HIS 98 HA -0.15 0.10 0.44 -0.75 4.63 4.27 1hcdA1 HIS 98 HB2 -0.34 -0.02 0.12 -0.04 3.26 2.99 1hcdA1 HIS 98 HB3 -0.12 0.02 0.07 -0.04 3.20 3.13 1hcdA1 HIS 98 HD2 -0.12 0.01 0.03 -0.04 6.97 6.85 1hcdA1 HIS 98 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.70 1hcdA1 GLY 99 H 0.07 0.43 -0.80 -0.55 8.43 7.59 1hcdA1 GLY 99 HA2 0.06 0.04 0.38 -0.51 4.01 3.97 1hcdA1 GLY 99 HA3 0.06 0.03 0.28 -0.51 4.01 3.86 1hcdA1 HIS 100 H -0.02 0.16 -0.59 -0.55 8.41 7.41 1hcdA1 HIS 100 HA -0.08 0.02 0.18 -0.75 4.63 4.00 1hcdA1 HIS 100 HB2 -0.06 -0.07 0.11 -0.04 3.26 3.20 1hcdA1 HIS 100 HB3 -0.09 0.06 -0.30 -0.04 3.20 2.83 1hcdA1 HIS 100 HD2 0.01 -0.16 0.17 -0.04 6.97 6.93 1hcdA1 HIS 100 HE1 -0.01 -0.11 0.01 -0.04 7.75 7.60 1hcdA1 VAL 101 H 0.05 0.13 0.13 -0.55 8.24 8.00 1hcdA1 VAL 101 HA -0.07 0.18 0.72 -0.75 4.13 4.20 1hcdA1 VAL 101 HB 0.06 -0.03 0.07 -0.04 2.12 2.17 1hcdA1 VAL 101 HG13 0.07 0.01 0.05 -0.04 0.97 1.05 1hcdA1 VAL 101 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.94 1hcdA1 SER 102 H -0.05 0.40 0.03 -0.55 8.46 8.29 1hcdA1 SER 102 HA -0.02 0.08 0.41 -0.75 4.49 4.20 1hcdA1 SER 102 HB2 -0.09 -0.04 -0.11 -0.04 3.95 3.67 1hcdA1 SER 102 HB3 -0.05 0.01 0.21 -0.04 3.93 4.06 1hcdA1 THR 103 H -0.00 0.33 0.15 -0.55 8.28 8.21 1hcdA1 THR 103 HA 0.09 0.09 0.69 -0.75 4.39 4.51 1hcdA1 THR 103 HB 0.07 0.19 0.02 -0.04 4.32 4.56 1hcdA1 THR 103 HG23 -0.06 -0.02 -0.32 -0.04 1.22 0.77 1hcdA1 LYS 104 H 0.17 0.59 0.16 -0.55 8.42 8.79 1hcdA1 LYS 104 HA 0.11 0.10 0.76 -0.75 4.32 4.54 1hcdA1 LYS 104 HB2 0.13 0.06 -0.15 -0.04 1.87 1.87 1hcdA1 LYS 104 HB3 0.13 -0.12 -0.07 -0.04 1.79 1.68 1hcdA1 LYS 104 HG2 0.05 0.21 -0.54 -0.04 1.46 1.14 1hcdA1 LYS 104 HG3 0.06 -0.03 -0.31 -0.04 1.46 1.14 1hcdA1 LYS 104 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1hcdA1 LYS 104 HD3 0.02 0.05 -0.07 -0.04 1.68 1.64 1hcdA1 LYS 104 HE2 0.07 -0.07 -0.12 -0.04 2.99 2.83 1hcdA1 LYS 104 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1hcdA1 GLU 105 H 0.15 0.07 0.18 -0.55 8.60 8.45 1hcdA1 GLU 105 HA 0.27 0.27 0.73 -0.75 4.29 4.81 1hcdA1 GLU 105 HB2 0.18 0.07 0.09 -0.04 2.09 2.40 1hcdA1 GLU 105 HB3 0.15 -0.11 0.19 -0.04 1.99 2.18 1hcdA1 GLU 105 HG2 0.17 -0.07 -0.20 -0.04 2.34 2.20 1hcdA1 GLU 105 HG3 0.25 0.11 -0.03 -0.04 2.34 2.63 1hcdA1 HIS 106 H 0.20 -0.10 0.03 -0.55 8.41 7.99 1hcdA1 HIS 106 HA 0.05 0.10 0.29 -0.75 4.63 4.32 1hcdA1 HIS 106 HB2 0.03 0.00 0.11 -0.04 3.26 3.36 1hcdA1 HIS 106 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.06 1hcdA1 HIS 106 HD2 0.02 0.04 0.04 -0.04 6.97 7.02 1hcdA1 HIS 106 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.64 1hcdA1 HIS 107 H -1.05 0.10 0.01 -0.55 8.41 6.93 1hcdA1 HIS 107 HA -0.29 0.08 0.48 -0.75 4.63 4.14 1hcdA1 HIS 107 HB2 -0.58 0.27 -0.20 -0.04 3.26 2.71 1hcdA1 HIS 107 HB3 -0.39 -0.06 0.02 -0.04 3.20 2.73 1hcdA1 HIS 107 HD2 -0.35 0.05 -0.01 -0.04 6.97 6.61 1hcdA1 HIS 107 HE1 -0.78 -0.03 -0.07 -0.04 7.75 6.83 1hcdA1 ASP 108 H -0.19 0.12 -0.16 -0.55 8.40 7.62 1hcdA1 ASP 108 HA -0.48 0.17 0.47 -0.75 4.63 4.04 1hcdA1 ASP 108 HB2 -0.09 0.22 -0.08 -0.04 2.71 2.72 1hcdA1 ASP 108 HB3 -0.07 -0.27 0.05 -0.04 2.70 2.37 1hcdA1 HIS 109 H -0.13 -0.07 0.15 -0.55 8.41 7.82 1hcdA1 HIS 109 HA -0.07 0.29 0.83 -0.75 4.63 4.93 1hcdA1 HIS 109 HB2 -0.04 -0.05 0.05 -0.04 3.26 3.19 1hcdA1 HIS 109 HB3 -0.05 0.06 0.04 -0.04 3.20 3.20 1hcdA1 HIS 109 HD2 -0.12 0.16 -0.03 -0.04 6.97 6.94 1hcdA1 HIS 109 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.63 1hcdA1 ASP 110 H 0.03 -0.09 0.15 -0.55 8.40 7.95 1hcdA1 ASP 110 HA -0.00 0.12 0.39 -0.75 4.63 4.39 1hcdA1 ASP 110 HB2 0.03 -0.08 0.03 -0.04 2.71 2.65 1hcdA1 ASP 110 HB3 0.01 0.06 -0.02 -0.04 2.70 2.72 1hcdA1 THR 111 H 0.01 -0.12 -0.53 -0.55 8.28 7.09 1hcdA1 THR 111 HA -0.02 0.11 0.71 -0.75 4.39 4.43 1hcdA1 THR 111 HB 0.10 -0.08 -0.27 -0.04 4.32 4.02 1hcdA1 THR 111 HG23 0.09 -0.01 -0.23 -0.04 1.22 1.03 1hcdA1 THR 112 H -0.12 0.52 -0.12 -0.55 8.28 8.01 1hcdA1 THR 112 HA 0.29 0.13 0.81 -0.75 4.39 4.86 1hcdA1 THR 112 HB 0.04 -0.20 -0.22 -0.04 4.32 3.89 1hcdA1 THR 112 HG23 0.11 0.02 0.04 -0.04 1.22 1.34 1hcdA1 PHE 113 H 0.43 0.37 0.21 -0.55 8.34 8.81 1hcdA1 PHE 113 HA 0.10 0.19 0.90 -0.75 4.62 5.06 1hcdA1 PHE 113 HB2 0.09 -0.08 -0.09 -0.04 3.15 3.03 1hcdA1 PHE 113 HB3 0.23 0.03 0.00 -0.04 3.06 3.28 1hcdA1 PHE 113 HD2 0.11 -0.02 -0.48 -0.04 7.28 6.84 1hcdA1 PHE 113 HE2 0.08 0.14 -0.16 -0.04 7.38 7.40 1hcdA1 PHE 113 HZ 0.03 0.03 -0.50 -0.04 7.32 6.85 1hcdA1 GLU 114 H 0.29 0.53 0.42 -0.55 8.60 9.29 1hcdA1 GLU 114 HA 0.14 0.15 0.85 -0.75 4.29 4.68 1hcdA1 GLU 114 HB2 0.12 -0.06 0.04 -0.04 2.09 2.15 1hcdA1 GLU 114 HB3 0.06 0.05 0.15 -0.04 1.99 2.21 1hcdA1 GLU 114 HG2 0.02 0.12 0.04 -0.04 2.34 2.48 1hcdA1 GLU 114 HG3 0.05 -0.04 -0.11 -0.04 2.34 2.20 1hcdA1 GLU 115 H 0.08 0.23 0.11 -0.55 8.60 8.48 1hcdA1 GLU 115 HA 0.08 0.17 0.81 -0.75 4.29 4.59 1hcdA1 GLU 115 HB2 0.05 0.05 -0.06 -0.04 2.09 2.09 1hcdA1 GLU 115 HB3 0.21 -0.02 -0.16 -0.04 1.99 1.97 1hcdA1 GLU 115 HG2 -0.01 -0.02 0.13 -0.04 2.34 2.40 1hcdA1 GLU 115 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1hcdA1 ILE 116 H -0.12 0.57 0.35 -0.55 8.25 8.50 1hcdA1 ILE 116 HA -0.09 0.09 0.85 -0.75 4.18 4.28 1hcdA1 ILE 116 HB -0.09 -0.08 -0.10 -0.04 1.89 1.58 1hcdA1 ILE 116 HG12 -0.67 -0.06 -0.12 -0.04 1.49 0.60 1hcdA1 ILE 116 HG13 -0.31 0.04 0.12 -0.04 1.21 1.02 1hcdA1 ILE 116 HG23 -0.12 0.01 -0.01 -0.04 0.93 0.77 1hcdA1 ILE 116 HD13 -0.45 0.05 -0.13 -0.04 0.88 0.31 1hcdA1 ILE 117 H -0.10 0.13 0.08 -0.55 8.25 7.82 1hcdA1 ILE 117 HA -0.11 0.05 0.53 -0.75 4.18 3.90 1hcdA1 ILE 117 HB -0.05 0.14 0.09 -0.04 1.89 2.02 1hcdA1 ILE 117 HG12 -0.06 0.01 -0.19 -0.04 1.49 1.20 1hcdA1 ILE 117 HG13 -0.06 0.00 0.06 -0.04 1.21 1.17 1hcdA1 ILE 117 HG23 -0.06 0.02 0.02 -0.04 0.93 0.86 1hcdA1 ILE 117 HD13 -0.04 0.02 -0.00 -0.04 0.88 0.82 1hcdA1 ILE 118 H -0.05 0.09 0.03 -0.55 8.25 7.77 1hcdA1 ILE 118 HA -0.02 0.22 0.54 -0.75 4.18 4.17 1hcdA1 ILE 118 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1hcdA1 ILE 118 HG12 -0.02 -0.01 0.06 -0.04 1.49 1.48 1hcdA1 ILE 118 HG13 -0.03 0.03 0.04 -0.04 1.21 1.21 1hcdA1 ILE 118 HG23 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1hcdA1 ILE 118 HD13 -0.05 -0.02 0.05 -0.04 0.88 0.82