============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 6 0.900 -4.158 141.948 62.044 -99.200 -91.000 PHE 10 1.000 1.602 149.655 51.621 -99.200 -91.000 TRP 12 1.040 7.884 148.116 52.690 -99.200 -91.000 TRP6 12 1.020 7.589 150.418 53.108 -99.200 -91.000 HIS 14 0.900 13.256 148.367 52.921 -99.200 -91.000 HIS 23 0.900 22.400 152.989 51.434 -99.200 -91.000 PHE 30 1.000 18.715 163.525 58.453 -99.200 -91.000 TYR 33 0.840 13.773 161.979 63.396 -99.200 -91.000 HIS 41 0.900 7.103 160.534 67.314 -99.200 -91.000 TYR 45 0.840 18.817 153.696 71.919 -99.200 -91.000 PHE 48 1.000 23.076 165.448 63.995 -99.200 -91.000 HIS 56 0.900 22.457 162.868 54.971 -99.200 -91.000 PHE 81 1.000 29.939 174.817 77.578 -99.200 -91.000 TYR 90 0.840 24.224 158.688 69.991 -99.200 -91.000 PHE 91 1.000 19.870 161.673 63.835 -99.200 -91.000 TYR 95 0.840 8.373 167.000 73.413 -99.200 -91.000 TYR 115 0.840 16.831 149.827 68.701 -99.200 -91.000 HIS 121 0.900 3.435 141.806 66.602 -99.200 -91.000 TYR 126 0.840 1.154 150.252 63.166 -99.200 -91.000 PHE 128 1.000 2.919 153.974 52.765 -99.200 -91.000 TYR 134 0.840 -3.633 160.102 61.148 -99.200 -91.000 HIS 148 0.900 -5.972 164.266 65.921 -99.200 -91.000 TYR 149 0.840 -11.587 155.835 62.955 -99.200 -91.000 TYR 152 0.840 -4.546 150.586 58.035 -99.200 -91.000 PHE 153 1.000 -2.981 154.094 68.319 -99.200 -91.000 TYR 165 0.840 0.727 169.538 55.684 -99.200 -91.000 TYR 171 0.840 11.043 164.056 49.907 -99.200 -91.000 PHE 189 1.000 15.874 158.389 58.993 -99.200 -91.000 TRP 192 1.040 20.470 153.429 57.909 -99.200 -91.000 TRP6 192 1.020 20.690 155.287 59.353 -99.200 -91.000 HIS 198 0.900 18.086 146.109 55.115 -99.200 -91.000 TYR 220 0.840 24.902 113.134 51.506 -99.200 -91.000 TYR 221 0.840 33.046 112.187 47.670 -99.200 -91.000 HIS 225 0.900 36.100 108.219 50.230 -99.200 -91.000 TRP 227 1.040 29.417 106.877 57.968 -99.200 -91.000 TRP6 227 1.020 28.231 105.458 59.444 -99.200 -91.000 TYR 237 0.840 25.678 81.119 61.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1jD1 GLY 1 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 3h1jD1 GLY 1 HA3 0.01 -0.04 0.18 -0.51 4.01 3.64 3h1jD1 GLU 2 H 0.00 0.13 0.06 -0.55 8.60 8.25 3h1jD1 GLU 2 HA 0.00 0.13 0.52 -0.75 4.29 4.18 3h1jD1 GLU 2 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 3h1jD1 GLU 2 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 3h1jD1 GLU 2 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 3h1jD1 GLU 2 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3h1jD1 LEU 3 H 0.00 0.17 -0.73 -0.55 8.37 7.27 3h1jD1 LEU 3 HA -0.02 0.10 0.77 -0.75 4.35 4.44 3h1jD1 LEU 3 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 3h1jD1 LEU 3 HB3 -0.00 0.01 -0.12 -0.04 1.64 1.48 3h1jD1 LEU 3 HG -0.00 -0.04 -0.09 -0.04 1.64 1.46 3h1jD1 LEU 3 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 3h1jD1 LEU 3 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 3h1jD1 GLU 4 H -0.05 0.24 0.18 -0.55 8.60 8.43 3h1jD1 GLU 4 HA 0.00 0.14 0.56 -0.75 4.29 4.24 3h1jD1 GLU 4 HB2 0.09 0.06 -0.08 -0.04 2.09 2.12 3h1jD1 GLU 4 HB3 0.02 0.08 -0.16 -0.04 1.99 1.89 3h1jD1 GLU 4 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 3h1jD1 GLU 4 HG3 0.07 -0.05 -0.12 -0.04 2.34 2.20 3h1jD1 LEU 5 H 0.01 0.35 0.07 -0.55 8.37 8.26 3h1jD1 LEU 5 HA -0.05 0.07 0.78 -0.75 4.35 4.40 3h1jD1 LEU 5 HB2 -0.10 -0.04 -0.03 -0.04 1.64 1.42 3h1jD1 LEU 5 HB3 -0.17 0.15 0.02 -0.04 1.64 1.59 3h1jD1 LEU 5 HG -0.03 0.07 -0.39 -0.04 1.64 1.24 3h1jD1 LEU 5 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 3h1jD1 LEU 5 HD23 -0.69 -0.03 -0.14 -0.04 0.89 -0.01 3h1jD1 HIS 6 H -0.02 0.10 0.13 -0.55 8.41 8.08 3h1jD1 HIS 6 HA 0.18 0.16 0.57 -0.75 4.63 4.79 3h1jD1 HIS 6 HB2 0.09 -0.06 0.08 -0.04 3.26 3.33 3h1jD1 HIS 6 HB3 0.10 0.06 0.03 -0.04 3.20 3.34 3h1jD1 HIS 6 HD2 0.05 0.04 -0.38 -0.04 6.97 6.63 3h1jD1 HIS 6 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 3h1jD1 PRO 7 HA 0.33 0.10 0.48 -0.51 4.44 4.84 3h1jD1 PRO 7 HB2 0.20 0.12 -0.08 -0.04 2.28 2.48 3h1jD1 PRO 7 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 3h1jD1 PRO 7 HG2 0.22 -0.02 -0.03 -0.04 2.03 2.15 3h1jD1 PRO 7 HG3 0.30 -0.05 -0.05 -0.04 2.03 2.19 3h1jD1 PRO 7 HD2 0.21 0.02 0.19 -0.04 3.68 4.05 3h1jD1 PRO 7 HD3 0.38 0.23 0.20 -0.04 3.65 4.43 3h1jD1 PRO 8 HA 0.06 0.12 0.50 -0.51 4.44 4.60 3h1jD1 PRO 8 HB2 -0.27 -0.04 0.02 -0.04 2.28 1.95 3h1jD1 PRO 8 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 3h1jD1 PRO 8 HG2 0.06 -0.03 -0.04 -0.04 2.03 1.98 3h1jD1 PRO 8 HG3 0.04 0.04 0.02 -0.04 2.03 2.08 3h1jD1 PRO 8 HD2 0.16 0.09 0.21 -0.04 3.68 4.10 3h1jD1 PRO 8 HD3 0.24 0.20 0.11 -0.04 3.65 4.16 3h1jD1 ALA 9 H -0.09 0.15 0.07 -0.55 8.40 7.98 3h1jD1 ALA 9 HA 0.20 0.18 1.01 -0.75 4.34 4.98 3h1jD1 ALA 9 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3h1jD1 PHE 10 H 0.48 0.16 0.06 -0.55 8.34 8.49 3h1jD1 PHE 10 HA -0.28 0.15 0.47 -0.75 4.62 4.20 3h1jD1 PHE 10 HB2 -1.23 -0.07 0.02 -0.04 3.15 1.83 3h1jD1 PHE 10 HB3 -0.98 0.01 -0.04 -0.04 3.06 2.02 3h1jD1 PHE 10 HD2 -0.26 -0.01 -0.03 -0.04 7.28 6.94 3h1jD1 PHE 10 HE2 0.08 0.07 -0.06 -0.04 7.38 7.43 3h1jD1 PHE 10 HZ 0.19 0.05 -0.07 -0.04 7.32 7.45 3h1jD1 PRO 11 HA -0.05 0.13 0.50 -0.51 4.44 4.51 3h1jD1 PRO 11 HB2 -0.08 0.01 0.16 -0.04 2.28 2.33 3h1jD1 PRO 11 HB3 -0.08 0.06 0.10 -0.04 2.02 2.06 3h1jD1 PRO 11 HG2 -0.18 -0.02 0.04 -0.04 2.03 1.83 3h1jD1 PRO 11 HG3 -0.12 0.04 0.08 -0.04 2.03 1.99 3h1jD1 PRO 11 HD2 -0.24 0.05 0.15 -0.04 3.68 3.59 3h1jD1 PRO 11 HD3 -0.20 0.22 0.20 -0.04 3.65 3.83 3h1jD1 TRP 12 H -0.12 0.43 -0.05 -0.55 7.97 7.68 3h1jD1 TRP 12 HA -0.15 0.03 0.35 -0.75 4.62 4.09 3h1jD1 TRP 12 HB2 -0.49 0.00 0.05 -0.04 3.23 2.75 3h1jD1 TRP 12 HB3 -0.80 -0.05 0.03 -0.04 3.23 2.37 3h1jD1 TRP 12 HD1 -0.03 0.10 0.10 -0.04 7.22 7.35 3h1jD1 TRP 12 HE1 0.07 -0.01 0.00 -0.04 10.20 10.22 3h1jD1 TRP 12 HE3 -0.04 -0.05 0.00 -0.04 7.59 7.46 3h1jD1 TRP 12 HZ2 -0.22 0.13 -0.46 -0.04 7.44 6.85 3h1jD1 TRP 12 HZ3 -0.06 0.14 0.07 -0.04 7.13 7.24 3h1jD1 TRP 12 HH2 -0.19 0.05 -0.08 -0.04 7.19 6.93 3h1jD1 SER 13 H 0.08 0.12 0.19 -0.55 8.46 8.29 3h1jD1 SER 13 HA 0.04 0.14 0.36 -0.75 4.49 4.27 3h1jD1 SER 13 HB2 0.07 0.04 0.13 -0.04 3.95 4.15 3h1jD1 SER 13 HB3 0.06 0.01 0.16 -0.04 3.93 4.12 3h1jD1 HIS 14 H -0.31 -0.10 -0.65 -0.55 8.41 6.81 3h1jD1 HIS 14 HA 0.15 0.38 0.66 -0.75 4.63 5.06 3h1jD1 HIS 14 HB2 0.13 0.12 -0.10 -0.04 3.26 3.37 3h1jD1 HIS 14 HB3 0.06 -0.10 -0.19 -0.04 3.20 2.93 3h1jD1 HIS 14 HD2 0.02 0.10 -0.29 -0.04 6.97 6.76 3h1jD1 HIS 14 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.57 3h1jD1 GLY 15 H 0.01 0.53 -0.22 -0.55 8.43 8.21 3h1jD1 GLY 15 HA2 0.13 0.02 0.35 -0.51 4.01 4.00 3h1jD1 GLY 15 HA3 0.11 0.01 0.29 -0.51 4.01 3.90 3h1jD1 GLY 16 H 0.08 0.07 -0.20 -0.55 8.43 7.83 3h1jD1 GLY 16 HA2 0.05 0.11 0.37 -0.51 4.01 4.03 3h1jD1 GLY 16 HA3 0.05 -0.05 0.27 -0.51 4.01 3.78 3h1jD1 PRO 17 HA 0.01 0.14 0.38 -0.51 4.44 4.45 3h1jD1 PRO 17 HB2 0.00 0.03 0.01 -0.04 2.28 2.27 3h1jD1 PRO 17 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 3h1jD1 PRO 17 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 3h1jD1 PRO 17 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 3h1jD1 PRO 17 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 3h1jD1 PRO 17 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 3h1jD1 LEU 18 H 0.03 -0.02 -0.54 -0.55 8.37 7.30 3h1jD1 LEU 18 HA 0.01 0.24 0.86 -0.75 4.35 4.71 3h1jD1 LEU 18 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 3h1jD1 LEU 18 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 3h1jD1 LEU 18 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 3h1jD1 LEU 18 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3h1jD1 LEU 18 HD23 0.00 0.05 0.01 -0.04 0.89 0.91 3h1jD1 SER 19 H 0.07 0.57 -0.25 -0.55 8.46 8.30 3h1jD1 SER 19 HA 0.09 -0.01 0.70 -0.75 4.49 4.51 3h1jD1 SER 19 HB2 0.14 0.03 -0.06 -0.04 3.95 4.02 3h1jD1 SER 19 HB3 0.11 0.34 0.15 -0.04 3.93 4.49 3h1jD1 ALA 20 H 0.11 0.08 0.20 -0.55 8.40 8.24 3h1jD1 ALA 20 HA 0.29 0.08 0.39 -0.75 4.34 4.34 3h1jD1 ALA 20 HB3 0.12 -0.02 0.14 -0.04 1.41 1.61 3h1jD1 LEU 21 H 0.24 0.06 0.14 -0.55 8.37 8.26 3h1jD1 LEU 21 HA 0.13 0.08 0.47 -0.75 4.35 4.27 3h1jD1 LEU 21 HB2 0.07 -0.02 0.07 -0.04 1.64 1.72 3h1jD1 LEU 21 HB3 -0.05 -0.03 -0.11 -0.04 1.64 1.42 3h1jD1 LEU 21 HG -0.89 0.05 -0.02 -0.04 1.64 0.74 3h1jD1 LEU 21 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.82 3h1jD1 LEU 21 HD23 -0.75 0.01 -0.00 -0.04 0.89 0.11 3h1jD1 ASP 22 H 0.17 0.14 0.05 -0.55 8.40 8.21 3h1jD1 ASP 22 HA 0.11 0.19 0.67 -0.75 4.63 4.84 3h1jD1 ASP 22 HB2 0.11 0.13 0.09 -0.04 2.71 3.00 3h1jD1 ASP 22 HB3 0.12 -0.03 0.22 -0.04 2.70 2.97 3h1jD1 HIS 23 H 0.25 0.36 0.08 -0.55 8.41 8.55 3h1jD1 HIS 23 HA -0.08 0.04 0.26 -0.75 4.63 4.10 3h1jD1 HIS 23 HB2 -0.05 -0.03 0.13 -0.04 3.26 3.28 3h1jD1 HIS 23 HB3 -0.10 0.18 0.10 -0.04 3.20 3.34 3h1jD1 HIS 23 HD2 0.00 0.07 -0.19 -0.04 6.97 6.81 3h1jD1 HIS 23 HE1 0.03 0.04 0.09 -0.04 7.75 7.88 3h1jD1 SER 24 H 0.04 0.10 -0.25 -0.55 8.46 7.81 3h1jD1 SER 24 HA -0.05 0.13 0.45 -0.75 4.49 4.27 3h1jD1 SER 24 HB2 -0.03 0.02 -0.00 -0.04 3.95 3.90 3h1jD1 SER 24 HB3 -0.04 0.07 0.07 -0.04 3.93 3.99 3h1jD1 SER 25 H 0.01 0.15 -0.15 -0.55 8.46 7.93 3h1jD1 SER 25 HA -0.06 0.03 0.41 -0.75 4.49 4.11 3h1jD1 SER 25 HB2 0.04 -0.03 0.11 -0.04 3.95 4.03 3h1jD1 SER 25 HB3 0.08 0.11 0.10 -0.04 3.93 4.18 3h1jD1 VAL 26 H -0.02 0.34 -0.34 -0.55 8.24 7.67 3h1jD1 VAL 26 HA 0.10 0.05 0.34 -0.75 4.13 3.87 3h1jD1 VAL 26 HB -0.25 0.12 0.03 -0.04 2.12 1.98 3h1jD1 VAL 26 HG13 -0.36 -0.00 -0.09 -0.04 0.97 0.47 3h1jD1 VAL 26 HG23 -0.11 0.08 -0.20 -0.04 0.95 0.68 3h1jD1 ARG 27 H -0.09 0.56 -0.16 -0.55 8.46 8.23 3h1jD1 ARG 27 HA -0.08 -0.00 0.41 -0.75 4.34 3.92 3h1jD1 ARG 27 HB2 -0.17 0.11 0.23 -0.04 1.90 2.02 3h1jD1 ARG 27 HB3 -0.12 0.11 0.25 -0.04 1.80 1.99 3h1jD1 ARG 27 HG2 -0.17 -0.08 -0.13 -0.04 1.67 1.24 3h1jD1 ARG 27 HG3 -0.58 0.01 0.01 -0.04 1.67 1.06 3h1jD1 ARG 27 HD2 -0.22 0.12 0.08 -0.04 3.22 3.17 3h1jD1 ARG 27 HD3 -0.14 -0.05 0.03 -0.04 3.22 3.02 3h1jD1 ARG 28 H -0.11 0.55 -0.08 -0.55 8.46 8.27 3h1jD1 ARG 28 HA -0.13 -0.03 0.34 -0.75 4.34 3.76 3h1jD1 ARG 28 HB2 -0.23 0.10 0.18 -0.04 1.90 1.91 3h1jD1 ARG 28 HB3 -0.34 0.02 -0.06 -0.04 1.80 1.38 3h1jD1 ARG 28 HG2 -1.33 -0.08 0.01 -0.04 1.67 0.23 3h1jD1 ARG 28 HG3 -0.46 0.01 0.00 -0.04 1.67 1.18 3h1jD1 ARG 28 HD2 -1.29 0.03 -0.08 -0.04 3.22 1.84 3h1jD1 ARG 28 HD3 -1.09 -0.07 -0.06 -0.04 3.22 1.96 3h1jD1 GLY 29 H -0.00 0.65 -0.22 -0.55 8.43 8.32 3h1jD1 GLY 29 HA2 0.06 -0.08 0.03 -0.51 4.01 3.50 3h1jD1 GLY 29 HA3 0.12 0.18 0.08 -0.51 4.01 3.88 3h1jD1 PHE 30 H -0.17 0.50 -0.42 -0.55 8.34 7.69 3h1jD1 PHE 30 HA -1.74 -0.01 0.33 -0.75 4.62 2.45 3h1jD1 PHE 30 HB2 -0.32 0.01 0.11 -0.04 3.15 2.91 3h1jD1 PHE 30 HB3 -0.16 0.33 0.19 -0.04 3.06 3.39 3h1jD1 PHE 30 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.13 3h1jD1 PHE 30 HE2 -0.48 0.01 -0.08 -0.04 7.38 6.79 3h1jD1 PHE 30 HZ -0.25 0.06 -0.07 -0.04 7.32 7.02 3h1jD1 GLN 31 H -0.07 0.42 -0.12 -0.55 8.47 8.16 3h1jD1 GLN 31 HA -0.41 -0.00 0.36 -0.75 4.36 3.55 3h1jD1 GLN 31 HB2 0.04 0.00 0.15 -0.04 2.15 2.31 3h1jD1 GLN 31 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 3h1jD1 GLN 31 HG2 -0.07 0.01 -0.10 -0.04 2.40 2.20 3h1jD1 GLN 31 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 3h1jD1 GLN 31 HE21 0.04 0.21 -0.40 -0.04 6.97 6.77 3h1jD1 GLN 31 HE22 -0.04 0.01 -0.15 -0.04 7.69 7.47 3h1jD1 VAL 32 H -0.06 0.40 -0.21 -0.55 8.24 7.81 3h1jD1 VAL 32 HA -0.10 -0.00 0.24 -0.75 4.13 3.51 3h1jD1 VAL 32 HB 0.01 0.17 0.11 -0.04 2.12 2.37 3h1jD1 VAL 32 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 3h1jD1 VAL 32 HG23 0.14 0.02 -0.06 -0.04 0.95 1.00 3h1jD1 TYR 33 H -0.22 0.61 -0.16 -0.55 8.29 7.98 3h1jD1 TYR 33 HA -0.08 -0.08 0.48 -0.75 4.56 4.13 3h1jD1 TYR 33 HB2 -0.03 -0.05 0.05 -0.04 3.06 2.99 3h1jD1 TYR 33 HB3 -0.52 0.13 0.19 -0.04 2.98 2.74 3h1jD1 TYR 33 HD2 -0.09 -0.01 -0.09 -0.04 7.15 6.91 3h1jD1 TYR 33 HE2 0.04 0.02 -0.18 -0.04 6.85 6.69 3h1jD1 LYS 34 H -0.63 0.85 0.10 -0.55 8.42 8.18 3h1jD1 LYS 34 HA -0.57 0.03 0.40 -0.75 4.32 3.42 3h1jD1 LYS 34 HB2 -1.13 -0.07 0.05 -0.04 1.87 0.69 3h1jD1 LYS 34 HB3 -0.71 -0.02 0.18 -0.04 1.79 1.19 3h1jD1 LYS 34 HG2 -0.26 0.07 -0.36 -0.04 1.46 0.87 3h1jD1 LYS 34 HG3 -0.25 0.01 -0.03 -0.04 1.46 1.15 3h1jD1 LYS 34 HD2 -0.17 -0.07 -0.04 -0.04 1.69 1.38 3h1jD1 LYS 34 HD3 -0.22 -0.05 -0.02 -0.04 1.68 1.35 3h1jD1 LYS 34 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.85 3h1jD1 LYS 34 HE3 -0.07 0.04 -0.07 -0.04 2.99 2.85 3h1jD1 GLN 35 H -0.32 0.84 0.08 -0.55 8.47 8.52 3h1jD1 GLN 35 HA -0.19 0.12 0.49 -0.75 4.36 4.02 3h1jD1 GLN 35 HB2 -0.17 -0.01 -0.01 -0.04 2.15 1.92 3h1jD1 GLN 35 HB3 -0.13 -0.00 0.11 -0.04 2.02 1.96 3h1jD1 GLN 35 HG2 -0.12 0.03 0.00 -0.04 2.40 2.26 3h1jD1 GLN 35 HG3 -0.19 -0.03 0.05 -0.04 2.39 2.18 3h1jD1 GLN 35 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 3h1jD1 GLN 35 HE22 -0.06 0.01 0.01 -0.04 7.69 7.61 3h1jD1 VAL 36 H -0.26 0.23 -0.43 -0.55 8.24 7.23 3h1jD1 VAL 36 HA -0.15 0.24 1.09 -0.75 4.13 4.55 3h1jD1 VAL 36 HB -0.13 0.12 0.18 -0.04 2.12 2.25 3h1jD1 VAL 36 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 3h1jD1 VAL 36 HG23 -0.17 -0.05 -0.20 -0.04 0.95 0.49 3h1jD1 CYS 37 H -0.18 0.32 0.29 -0.55 8.50 8.38 3h1jD1 CYS 37 HA 0.00 0.09 0.48 -0.75 4.58 4.40 3h1jD1 CYS 37 HB2 -0.06 0.02 0.14 -0.04 2.97 3.04 3h1jD1 CYS 37 HB3 0.24 -0.03 0.06 -0.04 2.97 3.20 3h1jD1 SER 38 H -0.65 0.85 0.14 -0.55 8.46 8.26 3h1jD1 SER 38 HA -0.28 0.21 0.40 -0.75 4.49 4.06 3h1jD1 SER 38 HB2 -0.28 -0.02 0.09 -0.04 3.95 3.70 3h1jD1 SER 38 HB3 -1.03 -0.08 0.07 -0.04 3.93 2.84 3h1jD1 ALA 39 H -0.18 0.21 -0.73 -0.55 8.40 7.15 3h1jD1 ALA 39 HA -0.15 0.03 0.39 -0.75 4.34 3.85 3h1jD1 ALA 39 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 3h1jD1 CYS 40 H -0.09 0.45 -0.08 -0.55 8.50 8.23 3h1jD1 CYS 40 HA 0.04 0.19 0.89 -0.75 4.58 4.95 3h1jD1 CYS 40 HB2 -0.31 -0.02 -0.01 -0.04 2.97 2.59 3h1jD1 CYS 40 HB3 -0.06 -0.03 0.07 -0.04 2.97 2.90 3h1jD1 HIS 41 H 0.04 0.43 0.16 -0.55 8.41 8.50 3h1jD1 HIS 41 HA 0.16 0.21 0.96 -0.75 4.63 5.22 3h1jD1 HIS 41 HB2 0.21 -0.05 -0.04 -0.04 3.26 3.34 3h1jD1 HIS 41 HB3 0.23 -0.09 -0.03 -0.04 3.20 3.27 3h1jD1 HIS 41 HD2 0.08 -0.05 -0.01 -0.04 6.97 6.95 3h1jD1 HIS 41 HE1 0.09 -0.07 0.01 -0.04 7.75 7.74 3h1jD1 SER 42 H 0.26 0.15 0.11 -0.55 8.46 8.44 3h1jD1 SER 42 HA 0.23 0.33 0.63 -0.75 4.49 4.93 3h1jD1 SER 42 HB2 0.12 -0.02 0.04 -0.04 3.95 4.04 3h1jD1 SER 42 HB3 0.14 0.09 0.08 -0.04 3.93 4.20 3h1jD1 MET 43 H 0.24 0.41 -0.12 -0.55 8.47 8.45 3h1jD1 MET 43 HA 0.06 -0.09 0.76 -0.75 4.52 4.50 3h1jD1 MET 43 HB2 -0.15 0.07 -0.16 -0.04 2.15 1.87 3h1jD1 MET 43 HB3 0.29 0.10 0.10 -0.04 2.03 2.47 3h1jD1 MET 43 HG2 0.03 -0.01 0.05 -0.04 2.63 2.67 3h1jD1 MET 43 HG3 -0.07 -0.11 -0.02 -0.04 2.56 2.32 3h1jD1 MET 43 HE3 0.28 -0.00 -0.09 -0.04 2.10 2.26 3h1jD1 ASP 44 H 0.02 0.12 -0.14 -0.55 8.40 7.85 3h1jD1 ASP 44 HA -0.07 0.21 0.32 -0.75 4.63 4.33 3h1jD1 ASP 44 HB2 -0.39 -0.04 0.06 -0.04 2.71 2.29 3h1jD1 ASP 44 HB3 -0.48 0.06 0.05 -0.04 2.70 2.29 3h1jD1 TYR 45 H 0.03 -0.01 -0.27 -0.55 8.29 7.49 3h1jD1 TYR 45 HA -0.03 0.25 0.85 -0.75 4.56 4.87 3h1jD1 TYR 45 HB2 -0.26 0.00 0.02 -0.04 3.06 2.78 3h1jD1 TYR 45 HB3 -0.10 0.04 0.17 -0.04 2.98 3.04 3h1jD1 TYR 45 HD2 -0.03 -0.04 -0.02 -0.04 7.15 7.02 3h1jD1 TYR 45 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.81 3h1jD1 VAL 46 H -0.08 0.43 -0.16 -0.55 8.24 7.88 3h1jD1 VAL 46 HA -0.28 0.21 1.08 -0.75 4.13 4.39 3h1jD1 VAL 46 HB -0.77 0.01 0.03 -0.04 2.12 1.34 3h1jD1 VAL 46 HG13 -0.25 0.01 -0.06 -0.04 0.97 0.64 3h1jD1 VAL 46 HG23 -0.28 -0.01 -0.13 -0.04 0.95 0.49 3h1jD1 ALA 47 H -0.48 0.16 0.20 -0.55 8.40 7.74 3h1jD1 ALA 47 HA -0.61 0.20 1.03 -0.75 4.34 4.21 3h1jD1 ALA 47 HB3 -0.81 0.07 -0.11 -0.04 1.41 0.52 3h1jD1 PHE 48 H 0.33 0.51 0.15 -0.55 8.34 8.78 3h1jD1 PHE 48 HA 0.20 0.01 0.33 -0.75 4.62 4.41 3h1jD1 PHE 48 HB2 0.03 0.05 0.11 -0.04 3.15 3.29 3h1jD1 PHE 48 HB3 0.02 -0.03 0.03 -0.04 3.06 3.04 3h1jD1 PHE 48 HD2 0.08 0.11 -0.07 -0.04 7.28 7.36 3h1jD1 PHE 48 HE2 0.16 0.11 -0.28 -0.04 7.38 7.33 3h1jD1 PHE 48 HZ 0.14 0.06 -0.06 -0.04 7.32 7.42 3h1jD1 ARG 49 H 0.03 0.46 -0.22 -0.55 8.46 8.18 3h1jD1 ARG 49 HA 0.04 -0.05 0.41 -0.75 4.34 3.99 3h1jD1 ARG 49 HB2 0.00 -0.03 0.00 -0.04 1.90 1.83 3h1jD1 ARG 49 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 3h1jD1 ARG 49 HG2 -0.12 0.00 -0.01 -0.04 1.67 1.50 3h1jD1 ARG 49 HG3 -0.06 0.02 -0.17 -0.04 1.67 1.43 3h1jD1 ARG 49 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 3h1jD1 ARG 49 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.00 3h1jD1 ASN 50 H -0.05 0.40 -0.23 -0.55 8.53 8.10 3h1jD1 ASN 50 HA 0.08 0.05 0.32 -0.75 4.76 4.47 3h1jD1 ASN 50 HB2 0.04 0.20 0.16 -0.04 2.88 3.24 3h1jD1 ASN 50 HB3 0.25 -0.01 0.06 -0.04 2.79 3.04 3h1jD1 ASN 50 HD21 -0.08 0.02 0.03 -0.04 7.03 6.96 3h1jD1 ASN 50 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 3h1jD1 LEU 51 H 0.04 0.33 -0.48 -0.55 8.37 7.72 3h1jD1 LEU 51 HA -0.15 0.02 0.43 -0.75 4.35 3.89 3h1jD1 LEU 51 HB2 -0.17 0.21 0.12 -0.04 1.64 1.76 3h1jD1 LEU 51 HB3 -0.32 -0.19 -0.02 -0.04 1.64 1.07 3h1jD1 LEU 51 HG -0.02 0.06 -0.05 -0.04 1.64 1.59 3h1jD1 LEU 51 HD13 -0.79 0.00 -0.02 -0.04 0.93 0.08 3h1jD1 LEU 51 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.27 3h1jD1 ILE 52 H 0.02 0.30 -0.14 -0.55 8.25 7.88 3h1jD1 ILE 52 HA 0.04 0.04 0.25 -0.75 4.18 3.75 3h1jD1 ILE 52 HB 0.03 0.25 0.14 -0.04 1.89 2.28 3h1jD1 ILE 52 HG12 0.03 -0.11 -0.05 -0.04 1.49 1.32 3h1jD1 ILE 52 HG13 0.03 0.15 0.16 -0.04 1.21 1.51 3h1jD1 ILE 52 HG23 0.03 -0.05 -0.13 -0.04 0.93 0.73 3h1jD1 ILE 52 HD13 0.03 -0.02 0.04 -0.04 0.88 0.88 3h1jD1 GLY 53 H 0.03 0.45 0.29 -0.55 8.43 8.66 3h1jD1 GLY 53 HA2 0.03 -0.06 0.33 -0.51 4.01 3.79 3h1jD1 GLY 53 HA3 0.04 0.08 0.44 -0.51 4.01 4.06 3h1jD1 VAL 54 H 0.01 0.32 -0.21 -0.55 8.24 7.81 3h1jD1 VAL 54 HA 0.13 0.13 0.88 -0.75 4.13 4.51 3h1jD1 VAL 54 HB -0.17 0.05 0.20 -0.04 2.12 2.17 3h1jD1 VAL 54 HG13 -0.61 -0.04 -0.10 -0.04 0.97 0.18 3h1jD1 VAL 54 HG23 0.22 0.05 -0.12 -0.04 0.95 1.06 3h1jD1 THR 55 H -0.10 0.47 0.29 -0.55 8.28 8.39 3h1jD1 THR 55 HA -0.14 0.19 0.94 -0.75 4.39 4.63 3h1jD1 THR 55 HB -0.27 -0.06 0.03 -0.04 4.32 3.98 3h1jD1 THR 55 HG23 -0.44 0.04 -0.24 -0.04 1.22 0.54 3h1jD1 HIS 56 H 0.09 0.32 0.08 -0.55 8.41 8.35 3h1jD1 HIS 56 HA -0.05 0.24 0.97 -0.75 4.63 5.04 3h1jD1 HIS 56 HB2 -0.09 -0.01 -0.18 -0.04 3.26 2.94 3h1jD1 HIS 56 HB3 -0.05 -0.07 0.01 -0.04 3.20 3.04 3h1jD1 HIS 56 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.80 3h1jD1 HIS 56 HE1 -0.43 0.05 -0.04 -0.04 7.75 7.29 3h1jD1 THR 57 H 0.06 0.13 0.15 -0.55 8.28 8.08 3h1jD1 THR 57 HA 0.03 0.17 0.60 -0.75 4.39 4.44 3h1jD1 THR 57 HB 0.02 -0.00 0.15 -0.04 4.32 4.44 3h1jD1 THR 57 HG23 0.00 0.06 0.04 -0.04 1.22 1.28 3h1jD1 GLU 58 H 0.02 0.22 0.17 -0.55 8.60 8.48 3h1jD1 GLU 58 HA 0.03 0.12 0.35 -0.75 4.29 4.03 3h1jD1 GLU 58 HB2 0.02 0.09 0.14 -0.04 2.09 2.29 3h1jD1 GLU 58 HB3 0.02 -0.03 0.16 -0.04 1.99 2.10 3h1jD1 GLU 58 HG2 0.01 0.00 -0.23 -0.04 2.34 2.09 3h1jD1 GLU 58 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 3h1jD1 ALA 59 H 0.02 0.08 -0.16 -0.55 8.40 7.79 3h1jD1 ALA 59 HA 0.01 0.11 0.39 -0.75 4.34 4.10 3h1jD1 ALA 59 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3h1jD1 GLU 60 H 0.04 0.02 -0.17 -0.55 8.60 7.94 3h1jD1 GLU 60 HA 0.06 0.07 0.35 -0.75 4.29 4.01 3h1jD1 GLU 60 HB2 0.12 0.02 0.14 -0.04 2.09 2.33 3h1jD1 GLU 60 HB3 0.20 0.07 -0.00 -0.04 1.99 2.21 3h1jD1 GLU 60 HG2 0.07 0.09 0.06 -0.04 2.34 2.52 3h1jD1 GLU 60 HG3 0.05 -0.08 0.09 -0.04 2.34 2.36 3h1jD1 ALA 61 H 0.04 0.45 -0.36 -0.55 8.40 7.99 3h1jD1 ALA 61 HA -0.02 0.04 0.39 -0.75 4.34 3.99 3h1jD1 ALA 61 HB3 0.02 0.03 0.00 -0.04 1.41 1.43 3h1jD1 LYS 62 H 0.01 0.57 -0.02 -0.55 8.42 8.43 3h1jD1 LYS 62 HA -0.04 -0.06 0.36 -0.75 4.32 3.83 3h1jD1 LYS 62 HB2 -0.00 -0.00 0.15 -0.04 1.87 1.97 3h1jD1 LYS 62 HB3 -0.00 0.09 0.19 -0.04 1.79 2.02 3h1jD1 LYS 62 HG2 -0.03 0.04 -0.10 -0.04 1.46 1.33 3h1jD1 LYS 62 HG3 -0.02 -0.08 0.07 -0.04 1.46 1.38 3h1jD1 LYS 62 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 3h1jD1 LYS 62 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3h1jD1 LYS 62 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.96 3h1jD1 LYS 62 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h1jD1 ALA 63 H 0.00 0.63 -0.15 -0.55 8.40 8.34 3h1jD1 ALA 63 HA -0.02 0.00 0.35 -0.75 4.34 3.92 3h1jD1 ALA 63 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3h1jD1 LEU 64 H 0.04 0.60 0.01 -0.55 8.37 8.47 3h1jD1 LEU 64 HA 0.09 -0.01 0.34 -0.75 4.35 4.01 3h1jD1 LEU 64 HB2 0.16 0.07 0.16 -0.04 1.64 2.00 3h1jD1 LEU 64 HB3 0.44 -0.00 -0.06 -0.04 1.64 1.97 3h1jD1 LEU 64 HG 0.12 0.00 0.07 -0.04 1.64 1.79 3h1jD1 LEU 64 HD13 -0.20 -0.04 -0.09 -0.04 0.93 0.57 3h1jD1 LEU 64 HD23 0.31 -0.00 -0.00 -0.04 0.89 1.15 3h1jD1 ALA 65 H -0.17 0.47 -0.52 -0.55 8.40 7.64 3h1jD1 ALA 65 HA -1.72 0.01 0.33 -0.75 4.34 2.21 3h1jD1 ALA 65 HB3 -0.41 0.02 -0.20 -0.04 1.41 0.79 3h1jD1 GLU 66 H -0.15 0.56 0.07 -0.55 8.60 8.53 3h1jD1 GLU 66 HA -0.10 -0.25 0.58 -0.75 4.29 3.76 3h1jD1 GLU 66 HB2 -0.05 0.06 0.14 -0.04 2.09 2.19 3h1jD1 GLU 66 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.95 3h1jD1 GLU 66 HG2 -0.06 0.04 0.11 -0.04 2.34 2.39 3h1jD1 GLU 66 HG3 -0.09 0.15 0.16 -0.04 2.34 2.52 3h1jD1 GLU 67 H -0.08 0.38 -0.47 -0.55 8.60 7.89 3h1jD1 GLU 67 HA -0.02 -0.05 0.33 -0.75 4.29 3.79 3h1jD1 GLU 67 HB2 0.01 0.30 0.06 -0.04 2.09 2.42 3h1jD1 GLU 67 HB3 0.00 -0.06 0.07 -0.04 1.99 1.97 3h1jD1 GLU 67 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 3h1jD1 GLU 67 HG3 -0.00 0.10 -0.05 -0.04 2.34 2.35 3h1jD1 VAL 68 H -0.08 0.38 -0.56 -0.55 8.24 7.43 3h1jD1 VAL 68 HA -0.00 0.15 1.09 -0.75 4.13 4.62 3h1jD1 VAL 68 HB -0.01 -0.02 0.03 -0.04 2.12 2.09 3h1jD1 VAL 68 HG13 0.06 0.05 -0.01 -0.04 0.97 1.03 3h1jD1 VAL 68 HG23 0.11 0.03 -0.08 -0.04 0.95 0.96 3h1jD1 GLU 69 H -0.00 0.13 0.16 -0.55 8.60 8.34 3h1jD1 GLU 69 HA -0.01 0.18 0.64 -0.75 4.29 4.34 3h1jD1 GLU 69 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.18 3h1jD1 GLU 69 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.88 3h1jD1 GLU 69 HG2 -0.00 0.05 -0.09 -0.04 2.34 2.26 3h1jD1 GLU 69 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.28 3h1jD1 VAL 70 H -0.03 0.87 0.40 -0.55 8.24 8.94 3h1jD1 VAL 70 HA -0.01 0.16 0.95 -0.75 4.13 4.48 3h1jD1 VAL 70 HB -0.04 0.02 -0.05 -0.04 2.12 2.01 3h1jD1 VAL 70 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 3h1jD1 VAL 70 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.67 3h1jD1 GLN 71 H -0.05 0.16 0.15 -0.55 8.47 8.18 3h1jD1 GLN 71 HA -0.17 0.21 0.83 -0.75 4.36 4.48 3h1jD1 GLN 71 HB2 -0.05 -0.02 0.03 -0.04 2.15 2.07 3h1jD1 GLN 71 HB3 -0.06 -0.01 0.14 -0.04 2.02 2.05 3h1jD1 GLN 71 HG2 -0.11 0.09 -0.20 -0.04 2.40 2.14 3h1jD1 GLN 71 HG3 -0.10 -0.06 0.01 -0.04 2.39 2.21 3h1jD1 GLN 71 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.88 3h1jD1 GLN 71 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 3h1jD1 ASP 72 H -0.59 0.77 0.39 -0.55 8.40 8.42 3h1jD1 ASP 72 HA -0.21 0.20 0.84 -0.75 4.63 4.70 3h1jD1 ASP 72 HB2 -0.40 0.04 -0.18 -0.04 2.71 2.12 3h1jD1 ASP 72 HB3 -0.96 -0.01 -0.03 -0.04 2.70 1.67 3h1jD1 GLY 73 H -0.10 0.14 0.14 -0.55 8.43 8.07 3h1jD1 GLY 73 HA2 0.36 0.12 0.07 -0.51 4.01 4.05 3h1jD1 GLY 73 HA3 0.13 0.17 0.88 -0.51 4.01 4.68 3h1jD1 PRO 74 HA 0.14 0.32 0.10 -0.51 4.44 4.49 3h1jD1 PRO 74 HB2 0.06 -0.16 -0.04 -0.04 2.28 2.10 3h1jD1 PRO 74 HB3 0.05 0.11 -0.17 -0.04 2.02 1.97 3h1jD1 PRO 74 HG2 0.05 0.04 -0.01 -0.04 2.03 2.07 3h1jD1 PRO 74 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 3h1jD1 PRO 74 HD2 0.04 0.11 0.34 -0.04 3.68 4.13 3h1jD1 PRO 74 HD3 0.03 0.08 0.12 -0.04 3.65 3.84 3h1jD1 ASP 75 H 0.11 0.03 0.23 -0.55 8.40 8.23 3h1jD1 ASP 75 HA 0.06 0.28 0.82 -0.75 4.63 5.03 3h1jD1 ASP 75 HB2 -0.13 -0.18 0.27 -0.04 2.71 2.63 3h1jD1 ASP 75 HB3 -0.21 0.16 0.07 -0.04 2.70 2.68 3h1jD1 GLU 76 H -0.05 0.18 0.17 -0.55 8.60 8.36 3h1jD1 GLU 76 HA -0.00 0.18 0.46 -0.75 4.29 4.16 3h1jD1 GLU 76 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 3h1jD1 GLU 76 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 3h1jD1 GLU 76 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 3h1jD1 GLU 76 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 3h1jD1 ASN 77 H -0.01 -0.03 -0.19 -0.55 8.53 7.75 3h1jD1 ASN 77 HA 0.00 0.26 0.83 -0.75 4.76 5.10 3h1jD1 ASN 77 HB2 0.01 -0.00 -0.05 -0.04 2.88 2.79 3h1jD1 ASN 77 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 3h1jD1 ASN 77 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.98 3h1jD1 ASN 77 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 3h1jD1 GLY 78 H 0.02 0.26 -0.47 -0.55 8.43 7.69 3h1jD1 GLY 78 HA2 0.04 0.09 0.24 -0.51 4.01 3.87 3h1jD1 GLY 78 HA3 0.03 0.14 0.48 -0.51 4.01 4.15 3h1jD1 GLU 79 H 0.05 -0.20 -0.01 -0.55 8.60 7.90 3h1jD1 GLU 79 HA 0.06 0.26 0.91 -0.75 4.29 4.76 3h1jD1 GLU 79 HB2 0.05 -0.18 0.06 -0.04 2.09 1.97 3h1jD1 GLU 79 HB3 0.08 0.25 0.05 -0.04 1.99 2.32 3h1jD1 GLU 79 HG2 0.02 -0.03 -0.31 -0.04 2.34 1.99 3h1jD1 GLU 79 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 3h1jD1 LEU 80 H 0.08 0.12 0.18 -0.55 8.37 8.21 3h1jD1 LEU 80 HA 0.10 0.24 0.77 -0.75 4.35 4.69 3h1jD1 LEU 80 HB2 0.04 -0.06 0.09 -0.04 1.64 1.66 3h1jD1 LEU 80 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 3h1jD1 LEU 80 HG 0.03 -0.06 -0.02 -0.04 1.64 1.55 3h1jD1 LEU 80 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 3h1jD1 LEU 80 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 3h1jD1 PHE 81 H -0.23 0.52 0.31 -0.55 8.34 8.39 3h1jD1 PHE 81 HA 0.01 0.02 0.47 -0.75 4.62 4.36 3h1jD1 PHE 81 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 3h1jD1 PHE 81 HB3 0.00 0.13 -0.25 -0.04 3.06 2.90 3h1jD1 PHE 81 HD2 0.00 0.27 -0.27 -0.04 7.28 7.24 3h1jD1 PHE 81 HE2 0.00 0.00 -0.19 -0.04 7.38 7.16 3h1jD1 PHE 81 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.17 3h1jD1 MET 82 H 0.16 0.08 0.16 -0.55 8.47 8.32 3h1jD1 MET 82 HA -0.09 0.35 0.84 -0.75 4.52 4.88 3h1jD1 MET 82 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 3h1jD1 MET 82 HB3 0.02 0.00 0.08 -0.04 2.03 2.08 3h1jD1 MET 82 HG2 0.03 -0.06 -0.03 -0.04 2.63 2.52 3h1jD1 MET 82 HG3 0.01 0.03 -0.05 -0.04 2.56 2.51 3h1jD1 MET 82 HE3 -0.02 -0.03 -0.21 -0.04 2.10 1.80 3h1jD1 ARG 83 H -0.02 0.34 0.40 -0.55 8.46 8.62 3h1jD1 ARG 83 HA 0.09 0.03 0.53 -0.75 4.34 4.24 3h1jD1 ARG 83 HB2 0.09 -0.03 0.12 -0.04 1.90 2.04 3h1jD1 ARG 83 HB3 0.13 0.03 -0.22 -0.04 1.80 1.71 3h1jD1 ARG 83 HG2 -0.10 0.12 -0.09 -0.04 1.67 1.56 3h1jD1 ARG 83 HG3 -0.02 0.34 -0.24 -0.04 1.67 1.71 3h1jD1 ARG 83 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 3h1jD1 ARG 83 HD3 -0.09 -0.07 -0.13 -0.04 3.22 2.89 3h1jD1 PRO 84 HA -0.02 0.25 0.55 -0.51 4.44 4.72 3h1jD1 PRO 84 HB2 -0.03 0.07 0.14 -0.04 2.28 2.42 3h1jD1 PRO 84 HB3 -0.01 -0.00 0.16 -0.04 2.02 2.13 3h1jD1 PRO 84 HG2 0.00 0.02 -0.05 -0.04 2.03 1.96 3h1jD1 PRO 84 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3h1jD1 PRO 84 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 3h1jD1 PRO 84 HD3 0.03 0.10 0.19 -0.04 3.65 3.93 3h1jD1 GLY 85 H -0.08 0.17 0.27 -0.55 8.43 8.24 3h1jD1 GLY 85 HA2 -0.07 0.04 0.59 -0.51 4.01 4.06 3h1jD1 GLY 85 HA3 -0.18 0.27 0.19 -0.51 4.01 3.78 3h1jD1 LYS 86 H -0.06 0.16 0.18 -0.55 8.42 8.14 3h1jD1 LYS 86 HA -0.06 0.22 0.84 -0.75 4.32 4.57 3h1jD1 LYS 86 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.80 3h1jD1 LYS 86 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 3h1jD1 LYS 86 HG2 -0.01 0.07 -0.13 -0.04 1.46 1.35 3h1jD1 LYS 86 HG3 -0.01 0.12 -0.12 -0.04 1.46 1.41 3h1jD1 LYS 86 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 3h1jD1 LYS 86 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 3h1jD1 LYS 86 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 3h1jD1 LYS 86 HE3 0.02 0.07 -0.06 -0.04 2.99 2.98 3h1jD1 ILE 87 H -0.03 0.19 0.13 -0.55 8.25 7.99 3h1jD1 ILE 87 HA 0.03 0.14 0.30 -0.75 4.18 3.89 3h1jD1 ILE 87 HB 0.05 -0.03 -0.05 -0.04 1.89 1.82 3h1jD1 ILE 87 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 3h1jD1 ILE 87 HG13 0.01 0.05 -0.27 -0.04 1.21 0.96 3h1jD1 ILE 87 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 3h1jD1 ILE 87 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3h1jD1 SER 88 H 0.01 -0.03 -0.51 -0.55 8.46 7.38 3h1jD1 SER 88 HA -0.02 0.08 0.46 -0.75 4.49 4.26 3h1jD1 SER 88 HB2 0.03 0.06 0.04 -0.04 3.95 4.03 3h1jD1 SER 88 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 3h1jD1 ASP 89 H 0.05 0.38 -0.27 -0.55 8.40 8.01 3h1jD1 ASP 89 HA 0.15 0.07 0.51 -0.75 4.63 4.61 3h1jD1 ASP 89 HB2 0.13 0.06 0.07 -0.04 2.71 2.94 3h1jD1 ASP 89 HB3 0.18 0.11 0.10 -0.04 2.70 3.05 3h1jD1 TYR 90 H 0.34 0.09 0.15 -0.55 8.29 8.33 3h1jD1 TYR 90 HA -0.07 0.05 0.83 -0.75 4.56 4.62 3h1jD1 TYR 90 HB2 -0.01 -0.07 0.09 -0.04 3.06 3.02 3h1jD1 TYR 90 HB3 -0.10 0.13 0.09 -0.04 2.98 3.07 3h1jD1 TYR 90 HD2 -0.11 -0.04 -0.18 -0.04 7.15 6.78 3h1jD1 TYR 90 HE2 -0.05 0.04 -0.15 -0.04 6.85 6.65 3h1jD1 PHE 91 H -0.18 0.59 0.29 -0.55 8.34 8.49 3h1jD1 PHE 91 HA 0.05 0.07 0.42 -0.75 4.62 4.40 3h1jD1 PHE 91 HB2 0.09 -0.01 0.11 -0.04 3.15 3.29 3h1jD1 PHE 91 HB3 0.18 0.07 -0.00 -0.04 3.06 3.27 3h1jD1 PHE 91 HD2 -0.49 0.00 -0.10 -0.04 7.28 6.66 3h1jD1 PHE 91 HE2 -0.38 -0.06 -0.20 -0.04 7.38 6.70 3h1jD1 PHE 91 HZ -0.08 -0.05 -0.21 -0.04 7.32 6.94 3h1jD1 PRO 92 HA 0.14 -0.05 0.40 -0.51 4.44 4.43 3h1jD1 PRO 92 HB2 0.09 0.05 0.00 -0.04 2.28 2.38 3h1jD1 PRO 92 HB3 0.09 0.06 0.02 -0.04 2.02 2.15 3h1jD1 PRO 92 HG2 0.20 0.04 0.05 -0.04 2.03 2.28 3h1jD1 PRO 92 HG3 0.25 0.06 0.08 -0.04 2.03 2.39 3h1jD1 PRO 92 HD2 0.23 0.09 0.14 -0.04 3.68 4.10 3h1jD1 PRO 92 HD3 0.50 0.10 0.24 -0.04 3.65 4.45 3h1jD1 LYS 93 H 0.07 0.07 0.14 -0.55 8.42 8.15 3h1jD1 LYS 93 HA 0.08 0.03 0.49 -0.75 4.32 4.16 3h1jD1 LYS 93 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 3h1jD1 LYS 93 HB3 0.07 0.04 0.10 -0.04 1.79 1.95 3h1jD1 LYS 93 HG2 0.04 -0.08 0.04 -0.04 1.46 1.43 3h1jD1 LYS 93 HG3 0.05 -0.01 0.12 -0.04 1.46 1.58 3h1jD1 LYS 93 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 3h1jD1 LYS 93 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 3h1jD1 LYS 93 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3h1jD1 LYS 93 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 3h1jD1 PRO 94 HA -0.24 0.07 0.40 -0.51 4.44 4.16 3h1jD1 PRO 94 HB2 -0.88 0.12 -0.09 -0.04 2.28 1.39 3h1jD1 PRO 94 HB3 -0.26 0.32 -0.07 -0.04 2.02 1.97 3h1jD1 PRO 94 HG2 -0.12 -0.05 -0.18 -0.04 2.03 1.63 3h1jD1 PRO 94 HG3 -0.03 -0.04 -0.72 -0.04 2.03 1.20 3h1jD1 PRO 94 HD2 0.08 -0.12 0.07 -0.04 3.68 3.66 3h1jD1 PRO 94 HD3 0.04 0.33 -0.05 -0.04 3.65 3.92 3h1jD1 TYR 95 H 0.02 0.13 -0.30 -0.55 8.29 7.59 3h1jD1 TYR 95 HA 0.01 0.25 0.75 -0.75 4.56 4.81 3h1jD1 TYR 95 HB2 0.01 -0.12 -0.11 -0.04 3.06 2.80 3h1jD1 TYR 95 HB3 0.01 -0.07 -0.00 -0.04 2.98 2.87 3h1jD1 TYR 95 HD2 0.01 -0.06 -0.11 -0.04 7.15 6.94 3h1jD1 TYR 95 HE2 -0.03 0.12 0.05 -0.04 6.85 6.95 3h1jD1 PRO 96 HA 0.05 0.12 0.49 -0.51 4.44 4.59 3h1jD1 PRO 96 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 3h1jD1 PRO 96 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 3h1jD1 PRO 96 HG2 0.07 -0.03 -0.00 -0.04 2.03 2.02 3h1jD1 PRO 96 HG3 0.05 0.05 0.04 -0.04 2.03 2.14 3h1jD1 PRO 96 HD2 0.18 0.11 0.20 -0.04 3.68 4.14 3h1jD1 PRO 96 HD3 0.08 0.22 0.10 -0.04 3.65 4.01 3h1jD1 ASN 97 H 0.11 0.18 -0.32 -0.55 8.53 7.96 3h1jD1 ASN 97 HA 0.04 0.15 0.35 -0.75 4.76 4.54 3h1jD1 ASN 97 HB2 0.02 -0.04 0.09 -0.04 2.88 2.90 3h1jD1 ASN 97 HB3 0.03 0.33 0.17 -0.04 2.79 3.28 3h1jD1 ASN 97 HD21 0.03 0.02 -0.12 -0.04 7.03 6.92 3h1jD1 ASN 97 HD22 0.03 0.19 -0.29 -0.04 7.74 7.63 3h1jD1 PRO 98 HA -0.03 0.12 0.38 -0.51 4.44 4.40 3h1jD1 PRO 98 HB2 -0.00 0.09 -0.01 -0.04 2.28 2.31 3h1jD1 PRO 98 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 3h1jD1 PRO 98 HG2 0.01 -0.09 0.10 -0.04 2.03 2.00 3h1jD1 PRO 98 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 3h1jD1 PRO 98 HD2 0.02 0.13 0.22 -0.04 3.68 4.00 3h1jD1 PRO 98 HD3 0.03 0.18 0.18 -0.04 3.65 3.99 3h1jD1 GLU 99 H -0.01 0.12 -0.21 -0.55 8.60 7.97 3h1jD1 GLU 99 HA -0.03 0.09 0.32 -0.75 4.29 3.92 3h1jD1 GLU 99 HB2 -0.00 -0.04 0.01 -0.04 2.09 2.02 3h1jD1 GLU 99 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 3h1jD1 GLU 99 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 3h1jD1 GLU 99 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 3h1jD1 ALA 100 H -0.01 0.17 -0.28 -0.55 8.40 7.74 3h1jD1 ALA 100 HA -0.02 0.05 0.43 -0.75 4.34 4.04 3h1jD1 ALA 100 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 3h1jD1 ALA 101 H -0.19 0.29 -0.09 -0.55 8.40 7.86 3h1jD1 ALA 101 HA -1.89 0.09 0.37 -0.75 4.34 2.15 3h1jD1 ALA 101 HB3 -0.42 0.00 0.06 -0.04 1.41 1.02 3h1jD1 ARG 102 H -0.17 0.81 -0.02 -0.55 8.46 8.53 3h1jD1 ARG 102 HA -0.11 0.43 0.11 -0.75 4.34 4.02 3h1jD1 ARG 102 HB2 -0.06 0.02 0.05 -0.04 1.90 1.87 3h1jD1 ARG 102 HB3 -0.04 -0.10 -0.15 -0.04 1.80 1.47 3h1jD1 ARG 102 HG2 -0.03 0.08 -0.55 -0.04 1.67 1.12 3h1jD1 ARG 102 HG3 -0.05 -0.04 -0.13 -0.04 1.67 1.41 3h1jD1 ARG 102 HD2 -0.02 -0.12 -0.13 -0.04 3.22 2.91 3h1jD1 ARG 102 HD3 -0.01 0.08 -0.04 -0.04 3.22 3.20 3h1jD1 ALA 103 H -0.10 0.53 -0.27 -0.55 8.40 8.01 3h1jD1 ALA 103 HA -0.04 -0.08 0.38 -0.75 4.34 3.85 3h1jD1 ALA 103 HB3 -0.03 0.05 0.16 -0.04 1.41 1.55 3h1jD1 ALA 104 H -0.16 0.50 -0.34 -0.55 8.40 7.85 3h1jD1 ALA 104 HA -0.01 0.03 0.72 -0.75 4.34 4.33 3h1jD1 ALA 104 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 3h1jD1 ASN 105 H -0.07 0.48 -0.31 -0.55 8.53 8.08 3h1jD1 ASN 105 HA -0.02 0.12 0.73 -0.75 4.76 4.84 3h1jD1 ASN 105 HB2 -0.10 0.26 0.07 -0.04 2.88 3.07 3h1jD1 ASN 105 HB3 -0.04 -0.12 0.18 -0.04 2.79 2.77 3h1jD1 ASN 105 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.96 3h1jD1 ASN 105 HD22 -0.29 0.30 -0.16 -0.04 7.74 7.56 3h1jD1 ASN 106 H -0.01 0.22 0.07 -0.55 8.53 8.26 3h1jD1 ASN 106 HA -0.00 0.00 0.35 -0.75 4.76 4.36 3h1jD1 ASN 106 HB2 0.01 0.31 0.18 -0.04 2.88 3.34 3h1jD1 ASN 106 HB3 0.02 -0.04 0.25 -0.04 2.79 2.97 3h1jD1 ASN 106 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.96 3h1jD1 ASN 106 HD22 0.05 0.18 -0.08 -0.04 7.74 7.85 3h1jD1 GLY 107 H -0.03 0.61 -0.14 -0.55 8.43 8.33 3h1jD1 GLY 107 HA2 -0.02 -0.09 0.12 -0.51 4.01 3.50 3h1jD1 GLY 107 HA3 -0.00 0.07 0.53 -0.51 4.01 4.10 3h1jD1 ALA 108 H -0.01 0.32 -0.71 -0.55 8.40 7.45 3h1jD1 ALA 108 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 3h1jD1 ALA 108 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 3h1jD1 LEU 109 H 0.03 0.11 0.07 -0.55 8.37 8.03 3h1jD1 LEU 109 HA -0.04 0.28 0.89 -0.75 4.35 4.72 3h1jD1 LEU 109 HB2 -0.01 0.00 -0.10 -0.04 1.64 1.50 3h1jD1 LEU 109 HB3 0.03 -0.04 0.11 -0.04 1.64 1.70 3h1jD1 LEU 109 HG 0.06 -0.01 -0.31 -0.04 1.64 1.33 3h1jD1 LEU 109 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 3h1jD1 LEU 109 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 3h1jD1 PRO 110 HA 0.20 0.06 0.46 -0.51 4.44 4.65 3h1jD1 PRO 110 HB2 -0.26 0.07 -0.10 -0.04 2.28 1.94 3h1jD1 PRO 110 HB3 -0.21 -0.02 -0.01 -0.04 2.02 1.75 3h1jD1 PRO 110 HG2 0.05 -0.05 0.14 -0.04 2.03 2.13 3h1jD1 PRO 110 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 3h1jD1 PRO 110 HD2 -0.11 0.03 0.09 -0.04 3.68 3.66 3h1jD1 PRO 110 HD3 -0.06 0.20 -0.10 -0.04 3.65 3.66 3h1jD1 PRO 111 HA 0.15 0.04 0.59 -0.51 4.44 4.71 3h1jD1 PRO 111 HB2 0.10 0.04 -0.01 -0.04 2.28 2.37 3h1jD1 PRO 111 HB3 0.11 0.03 0.09 -0.04 2.02 2.21 3h1jD1 PRO 111 HG2 0.08 -0.02 -0.03 -0.04 2.03 2.01 3h1jD1 PRO 111 HG3 0.13 0.03 0.03 -0.04 2.03 2.18 3h1jD1 PRO 111 HD2 0.35 0.04 0.20 -0.04 3.68 4.23 3h1jD1 PRO 111 HD3 0.18 0.27 0.23 -0.04 3.65 4.29 3h1jD1 ASP 112 H 0.13 0.08 0.16 -0.55 8.40 8.23 3h1jD1 ASP 112 HA 0.18 0.18 0.65 -0.75 4.63 4.89 3h1jD1 ASP 112 HB2 0.13 0.05 0.13 -0.04 2.71 2.97 3h1jD1 ASP 112 HB3 0.13 -0.00 0.17 -0.04 2.70 2.96 3h1jD1 LEU 113 H 0.12 0.52 0.26 -0.55 8.37 8.72 3h1jD1 LEU 113 HA -0.00 0.15 0.62 -0.75 4.35 4.36 3h1jD1 LEU 113 HB2 0.03 0.03 -0.01 -0.04 1.64 1.66 3h1jD1 LEU 113 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.58 3h1jD1 LEU 113 HG -0.11 0.15 -0.02 -0.04 1.64 1.62 3h1jD1 LEU 113 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 3h1jD1 LEU 113 HD23 -0.24 -0.00 -0.15 -0.04 0.89 0.46 3h1jD1 SER 114 H 0.04 0.07 -0.19 -0.55 8.46 7.84 3h1jD1 SER 114 HA -0.19 0.07 0.23 -0.75 4.49 3.85 3h1jD1 SER 114 HB2 0.14 0.00 0.02 -0.04 3.95 4.07 3h1jD1 SER 114 HB3 -0.18 0.13 -0.07 -0.04 3.93 3.78 3h1jD1 TYR 115 H 0.07 0.12 -0.25 -0.55 8.29 7.68 3h1jD1 TYR 115 HA -0.13 0.25 0.87 -0.75 4.56 4.80 3h1jD1 TYR 115 HB2 -0.09 0.00 0.03 -0.04 3.06 2.96 3h1jD1 TYR 115 HB3 -0.12 -0.02 0.14 -0.04 2.98 2.95 3h1jD1 TYR 115 HD2 -0.21 -0.02 0.02 -0.04 7.15 6.90 3h1jD1 TYR 115 HE2 -0.72 0.02 0.01 -0.04 6.85 6.13 3h1jD1 ILE 116 H -0.03 0.60 -0.38 -0.55 8.25 7.89 3h1jD1 ILE 116 HA 0.03 0.08 0.21 -0.75 4.18 3.75 3h1jD1 ILE 116 HB -0.01 0.02 0.10 -0.04 1.89 1.96 3h1jD1 ILE 116 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 3h1jD1 ILE 116 HG13 0.06 -0.04 -0.21 -0.04 1.21 0.97 3h1jD1 ILE 116 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.86 3h1jD1 ILE 116 HD13 0.06 0.01 -0.07 -0.04 0.88 0.84 3h1jD1 VAL 117 H -0.05 0.26 -0.09 -0.55 8.24 7.81 3h1jD1 VAL 117 HA 0.00 0.06 0.27 -0.75 4.13 3.71 3h1jD1 VAL 117 HB -0.08 -0.16 0.06 -0.04 2.12 1.90 3h1jD1 VAL 117 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.68 3h1jD1 VAL 117 HG23 -0.10 0.05 -0.05 -0.04 0.95 0.80 3h1jD1 ASN 118 H -0.02 0.19 -0.42 -0.55 8.53 7.74 3h1jD1 ASN 118 HA -0.07 0.11 0.69 -0.75 4.76 4.74 3h1jD1 ASN 118 HB2 0.01 0.09 0.04 -0.04 2.88 2.98 3h1jD1 ASN 118 HB3 -0.06 -0.01 0.10 -0.04 2.79 2.78 3h1jD1 ASN 118 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 3h1jD1 ASN 118 HD22 0.02 0.05 0.01 -0.04 7.74 7.79 3h1jD1 ALA 119 H -0.02 0.41 -0.21 -0.55 8.40 8.03 3h1jD1 ALA 119 HA -0.08 0.10 0.71 -0.75 4.34 4.31 3h1jD1 ALA 119 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3h1jD1 ARG 120 H -0.07 0.23 -0.42 -0.55 8.46 7.65 3h1jD1 ARG 120 HA -0.12 0.14 0.85 -0.75 4.34 4.45 3h1jD1 ARG 120 HB2 0.03 -0.04 -0.01 -0.04 1.90 1.84 3h1jD1 ARG 120 HB3 -0.28 0.06 -0.06 -0.04 1.80 1.49 3h1jD1 ARG 120 HG2 0.01 -0.04 -0.51 -0.04 1.67 1.10 3h1jD1 ARG 120 HG3 0.13 -0.05 -0.13 -0.04 1.67 1.58 3h1jD1 ARG 120 HD2 -0.21 -0.02 0.02 -0.04 3.22 2.98 3h1jD1 ARG 120 HD3 -0.08 0.18 0.12 -0.04 3.22 3.40 3h1jD1 HIS 121 H -0.05 0.17 0.11 -0.55 8.41 8.10 3h1jD1 HIS 121 HA -0.07 0.03 0.49 -0.75 4.63 4.32 3h1jD1 HIS 121 HB2 -0.19 0.03 0.17 -0.04 3.26 3.23 3h1jD1 HIS 121 HB3 -0.13 0.02 0.00 -0.04 3.20 3.05 3h1jD1 HIS 121 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.86 3h1jD1 HIS 121 HE1 -0.07 0.01 -0.00 -0.04 7.75 7.65 3h1jD1 GLY 122 H 0.04 0.15 0.20 -0.55 8.43 8.27 3h1jD1 GLY 122 HA2 0.11 0.03 0.36 -0.51 4.01 4.00 3h1jD1 GLY 122 HA3 0.15 0.24 0.83 -0.51 4.01 4.72 3h1jD1 GLY 123 H 0.04 0.63 -0.16 -0.55 8.43 8.40 3h1jD1 GLY 123 HA2 0.02 0.31 0.50 -0.51 4.01 4.33 3h1jD1 GLY 123 HA3 -0.02 -0.04 0.46 -0.51 4.01 3.91 3h1jD1 GLU 124 H -0.19 0.18 0.21 -0.55 8.60 8.25 3h1jD1 GLU 124 HA -0.08 0.03 0.37 -0.75 4.29 3.86 3h1jD1 GLU 124 HB2 -1.31 -0.02 -0.02 -0.04 2.09 0.69 3h1jD1 GLU 124 HB3 -0.60 0.07 0.03 -0.04 1.99 1.45 3h1jD1 GLU 124 HG2 -0.76 0.00 0.09 -0.04 2.34 1.64 3h1jD1 GLU 124 HG3 -2.87 -0.03 -0.04 -0.04 2.34 -0.65 3h1jD1 ASP 125 H 0.17 0.33 -0.08 -0.55 8.40 8.28 3h1jD1 ASP 125 HA 0.55 -0.06 0.42 -0.75 4.63 4.79 3h1jD1 ASP 125 HB2 0.28 0.19 0.20 -0.04 2.71 3.34 3h1jD1 ASP 125 HB3 0.36 0.25 0.06 -0.04 2.70 3.33 3h1jD1 TYR 126 H 0.26 0.26 -0.68 -0.55 8.29 7.58 3h1jD1 TYR 126 HA 0.05 0.09 0.44 -0.75 4.56 4.39 3h1jD1 TYR 126 HB2 0.07 0.09 0.11 -0.04 3.06 3.29 3h1jD1 TYR 126 HB3 0.05 0.03 -0.10 -0.04 2.98 2.91 3h1jD1 TYR 126 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 3h1jD1 TYR 126 HE2 0.09 0.15 -0.12 -0.04 6.85 6.92 3h1jD1 VAL 127 H 0.13 0.68 -0.03 -0.55 8.24 8.47 3h1jD1 VAL 127 HA -0.30 0.06 0.30 -0.75 4.13 3.44 3h1jD1 VAL 127 HB 0.04 -0.06 0.03 -0.04 2.12 2.09 3h1jD1 VAL 127 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3h1jD1 VAL 127 HG23 0.10 0.04 -0.12 -0.04 0.95 0.93 3h1jD1 PHE 128 H 0.19 0.73 -0.28 -0.55 8.34 8.43 3h1jD1 PHE 128 HA -0.04 -0.03 0.34 -0.75 4.62 4.14 3h1jD1 PHE 128 HB2 0.24 -0.02 0.05 -0.04 3.15 3.38 3h1jD1 PHE 128 HB3 -0.20 0.10 0.10 -0.04 3.06 3.01 3h1jD1 PHE 128 HD2 -0.44 0.07 -0.31 -0.04 7.28 6.55 3h1jD1 PHE 128 HE2 -0.11 0.00 -0.08 -0.04 7.38 7.15 3h1jD1 PHE 128 HZ -0.10 -0.07 -0.06 -0.04 7.32 7.05 3h1jD1 SER 129 H -0.00 0.54 -0.13 -0.55 8.46 8.33 3h1jD1 SER 129 HA -0.20 -0.05 0.36 -0.75 4.49 3.85 3h1jD1 SER 129 HB2 -0.48 0.14 0.16 -0.04 3.95 3.72 3h1jD1 SER 129 HB3 -1.46 -0.05 0.05 -0.04 3.93 2.43 3h1jD1 LEU 130 H -0.38 0.51 -0.42 -0.55 8.37 7.54 3h1jD1 LEU 130 HA -0.16 -0.01 0.41 -0.75 4.35 3.84 3h1jD1 LEU 130 HB2 -0.59 0.04 -0.04 -0.04 1.64 1.01 3h1jD1 LEU 130 HB3 -0.38 0.08 0.10 -0.04 1.64 1.40 3h1jD1 LEU 130 HG -0.22 0.03 -0.27 -0.04 1.64 1.13 3h1jD1 LEU 130 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.76 3h1jD1 LEU 130 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.67 3h1jD1 LEU 131 H -0.20 0.59 0.02 -0.55 8.37 8.23 3h1jD1 LEU 131 HA 0.03 0.04 0.33 -0.75 4.35 4.00 3h1jD1 LEU 131 HB2 -0.22 0.05 0.16 -0.04 1.64 1.59 3h1jD1 LEU 131 HB3 -0.07 -0.10 0.01 -0.04 1.64 1.45 3h1jD1 LEU 131 HG -0.07 0.25 0.09 -0.04 1.64 1.87 3h1jD1 LEU 131 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 3h1jD1 LEU 131 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 3h1jD1 THR 132 H -0.29 0.41 -0.32 -0.55 8.28 7.53 3h1jD1 THR 132 HA -0.02 0.14 0.79 -0.75 4.39 4.54 3h1jD1 THR 132 HB -0.11 -0.09 0.05 -0.04 4.32 4.13 3h1jD1 THR 132 HG23 -0.64 0.01 -0.07 -0.04 1.22 0.49 3h1jD1 GLY 133 H -0.07 0.39 -0.17 -0.55 8.43 8.03 3h1jD1 GLY 133 HA2 0.17 -0.02 0.39 -0.51 4.01 4.04 3h1jD1 GLY 133 HA3 0.28 0.03 0.44 -0.51 4.01 4.25 3h1jD1 TYR 134 H 0.20 0.13 -0.58 -0.55 8.29 7.48 3h1jD1 TYR 134 HA 0.09 0.09 0.55 -0.75 4.56 4.54 3h1jD1 TYR 134 HB2 0.05 -0.03 0.10 -0.04 3.06 3.13 3h1jD1 TYR 134 HB3 0.08 -0.02 0.04 -0.04 2.98 3.03 3h1jD1 TYR 134 HD2 0.03 0.22 0.06 -0.04 7.15 7.42 3h1jD1 TYR 134 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 3h1jD1 CYS 135 H 0.34 0.48 0.24 -0.55 8.50 9.01 3h1jD1 CYS 135 HA 0.15 -0.00 0.45 -0.75 4.58 4.43 3h1jD1 CYS 135 HB2 0.11 -0.14 0.16 -0.04 2.97 3.05 3h1jD1 CYS 135 HB3 0.15 0.19 -0.34 -0.04 2.97 2.94 3h1jD1 ASP 136 H 0.05 0.06 0.14 -0.55 8.40 8.11 3h1jD1 ASP 136 HA 0.02 0.11 0.57 -0.75 4.63 4.58 3h1jD1 ASP 136 HB2 -0.03 -0.06 0.12 -0.04 2.71 2.69 3h1jD1 ASP 136 HB3 -0.06 0.12 0.04 -0.04 2.70 2.75 3h1jD1 PRO 137 HA -1.61 0.09 0.43 -0.51 4.44 2.85 3h1jD1 PRO 137 HB2 -0.22 0.22 0.04 -0.04 2.28 2.29 3h1jD1 PRO 137 HB3 -0.27 -0.02 0.08 -0.04 2.02 1.76 3h1jD1 PRO 137 HG2 -0.12 -0.01 0.12 -0.04 2.03 1.98 3h1jD1 PRO 137 HG3 -0.05 -0.03 0.13 -0.04 2.03 2.04 3h1jD1 PRO 137 HD2 -0.07 0.01 0.27 -0.04 3.68 3.84 3h1jD1 PRO 137 HD3 -0.02 0.13 0.27 -0.04 3.65 3.99 3h1jD1 PRO 138 HA -0.11 0.05 0.52 -0.51 4.44 4.39 3h1jD1 PRO 138 HB2 -0.04 0.02 0.06 -0.04 2.28 2.27 3h1jD1 PRO 138 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 3h1jD1 PRO 138 HG2 -0.05 0.03 -0.08 -0.04 2.03 1.89 3h1jD1 PRO 138 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 3h1jD1 PRO 138 HD2 -0.43 0.07 0.17 -0.04 3.68 3.45 3h1jD1 PRO 138 HD3 -0.45 0.17 0.15 -0.04 3.65 3.48 3h1jD1 ALA 139 H -0.04 0.07 0.14 -0.55 8.40 8.02 3h1jD1 ALA 139 HA -0.04 0.03 0.38 -0.75 4.34 3.96 3h1jD1 ALA 139 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 3h1jD1 GLY 140 H -0.02 0.12 0.14 -0.55 8.43 8.12 3h1jD1 GLY 140 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 3h1jD1 GLY 140 HA3 -0.00 0.14 0.62 -0.51 4.01 4.26 3h1jD1 VAL 141 H -0.03 0.48 -0.23 -0.55 8.24 7.91 3h1jD1 VAL 141 HA 0.02 0.12 0.84 -0.75 4.13 4.36 3h1jD1 VAL 141 HB -0.06 0.15 0.05 -0.04 2.12 2.21 3h1jD1 VAL 141 HG13 0.13 -0.02 -0.23 -0.04 0.97 0.81 3h1jD1 VAL 141 HG23 0.04 0.01 -0.18 -0.04 0.95 0.77 3h1jD1 VAL 142 H 0.03 0.21 0.10 -0.55 8.24 8.04 3h1jD1 VAL 142 HA 0.01 0.18 0.94 -0.75 4.13 4.51 3h1jD1 VAL 142 HB 0.01 0.02 -0.09 -0.04 2.12 2.02 3h1jD1 VAL 142 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.78 3h1jD1 VAL 142 HG23 0.02 -0.00 0.08 -0.04 0.95 1.01 3h1jD1 VAL 143 H 0.04 0.18 0.06 -0.55 8.24 7.97 3h1jD1 VAL 143 HA 0.09 0.10 0.64 -0.75 4.13 4.20 3h1jD1 VAL 143 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 3h1jD1 VAL 143 HG13 0.09 0.04 -0.39 -0.04 0.97 0.66 3h1jD1 VAL 143 HG23 0.23 0.00 -0.12 -0.04 0.95 1.02 3h1jD1 ARG 144 H 0.05 0.15 0.13 -0.55 8.46 8.24 3h1jD1 ARG 144 HA 0.02 -0.05 0.28 -0.75 4.34 3.83 3h1jD1 ARG 144 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 3h1jD1 ARG 144 HB3 0.04 0.02 0.02 -0.04 1.80 1.83 3h1jD1 ARG 144 HG2 0.02 0.18 -0.19 -0.04 1.67 1.64 3h1jD1 ARG 144 HG3 0.02 -0.09 0.06 -0.04 1.67 1.62 3h1jD1 ARG 144 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3h1jD1 ARG 144 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 3h1jD1 GLU 145 H 0.00 0.03 0.16 -0.55 8.60 8.24 3h1jD1 GLU 145 HA -0.03 0.07 0.43 -0.75 4.29 4.02 3h1jD1 GLU 145 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 3h1jD1 GLU 145 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.09 3h1jD1 GLU 145 HG2 -0.01 0.08 -0.25 -0.04 2.34 2.12 3h1jD1 GLU 145 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 3h1jD1 GLY 146 H -0.06 0.18 0.15 -0.55 8.43 8.15 3h1jD1 GLY 146 HA2 -0.00 -0.06 0.36 -0.51 4.01 3.80 3h1jD1 GLY 146 HA3 0.01 0.19 0.90 -0.51 4.01 4.60 3h1jD1 LEU 147 H 0.01 0.42 -0.26 -0.55 8.37 8.00 3h1jD1 LEU 147 HA 0.15 0.20 0.61 -0.75 4.35 4.56 3h1jD1 LEU 147 HB2 0.05 -0.02 -0.11 -0.04 1.64 1.52 3h1jD1 LEU 147 HB3 0.06 0.03 -0.24 -0.04 1.64 1.45 3h1jD1 LEU 147 HG 0.04 -0.03 -0.21 -0.04 1.64 1.40 3h1jD1 LEU 147 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 3h1jD1 LEU 147 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.57 3h1jD1 HIS 148 H 0.28 0.62 0.18 -0.55 8.41 8.94 3h1jD1 HIS 148 HA 0.08 0.12 0.89 -0.75 4.63 4.96 3h1jD1 HIS 148 HB2 0.16 0.06 -0.08 -0.04 3.26 3.36 3h1jD1 HIS 148 HB3 0.12 -0.02 0.06 -0.04 3.20 3.31 3h1jD1 HIS 148 HD2 -0.07 -0.04 -0.01 -0.04 6.97 6.81 3h1jD1 HIS 148 HE1 -0.01 0.11 -0.11 -0.04 7.75 7.69 3h1jD1 TYR 149 H 0.30 0.08 0.19 -0.55 8.29 8.30 3h1jD1 TYR 149 HA 0.10 0.33 0.78 -0.75 4.56 5.02 3h1jD1 TYR 149 HB2 0.07 -0.11 0.15 -0.04 3.06 3.13 3h1jD1 TYR 149 HB3 0.10 0.34 0.27 -0.04 2.98 3.65 3h1jD1 TYR 149 HD2 0.06 0.04 -0.22 -0.04 7.15 6.98 3h1jD1 TYR 149 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 3h1jD1 ASN 150 H -0.75 0.70 0.22 -0.55 8.53 8.15 3h1jD1 ASN 150 HA -0.15 0.16 0.55 -0.75 4.76 4.56 3h1jD1 ASN 150 HB2 -0.34 0.13 -0.25 -0.04 2.88 2.38 3h1jD1 ASN 150 HB3 -0.18 -0.11 0.03 -0.04 2.79 2.49 3h1jD1 ASN 150 HD21 -0.77 0.40 -0.00 -0.04 7.03 6.62 3h1jD1 ASN 150 HD22 -2.19 0.02 -0.08 -0.04 7.74 5.46 3h1jD1 PRO 151 HA -0.25 0.09 0.52 -0.51 4.44 4.29 3h1jD1 PRO 151 HB2 -0.20 -0.02 0.01 -0.04 2.28 2.03 3h1jD1 PRO 151 HB3 0.13 0.02 0.08 -0.04 2.02 2.20 3h1jD1 PRO 151 HG2 -0.35 -0.01 0.06 -0.04 2.03 1.69 3h1jD1 PRO 151 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 3h1jD1 PRO 151 HD2 -0.02 0.38 0.22 -0.04 3.68 4.22 3h1jD1 PRO 151 HD3 0.15 0.11 0.08 -0.04 3.65 3.95 3h1jD1 TYR 152 H 0.01 0.12 -0.26 -0.55 8.29 7.60 3h1jD1 TYR 152 HA 0.11 0.20 0.51 -0.75 4.56 4.62 3h1jD1 TYR 152 HB2 -0.04 -0.02 -0.08 -0.04 3.06 2.88 3h1jD1 TYR 152 HB3 0.10 -0.01 -0.08 -0.04 2.98 2.94 3h1jD1 TYR 152 HD2 0.07 0.14 -0.06 -0.04 7.15 7.27 3h1jD1 TYR 152 HE2 0.11 0.04 -0.19 -0.04 6.85 6.77 3h1jD1 PHE 153 H 0.18 0.15 -0.33 -0.55 8.34 7.79 3h1jD1 PHE 153 HA 0.23 0.12 0.52 -0.75 4.62 4.73 3h1jD1 PHE 153 HB2 -0.01 -0.04 -0.04 -0.04 3.15 3.02 3h1jD1 PHE 153 HB3 -0.05 0.07 -0.06 -0.04 3.06 2.99 3h1jD1 PHE 153 HD2 0.07 -0.11 -0.37 -0.04 7.28 6.83 3h1jD1 PHE 153 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 3h1jD1 PHE 153 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.29 3h1jD1 PRO 154 HA -0.08 0.03 0.41 -0.51 4.44 4.29 3h1jD1 PRO 154 HB2 -0.21 0.03 0.04 -0.04 2.28 2.09 3h1jD1 PRO 154 HB3 -0.18 0.03 0.11 -0.04 2.02 1.94 3h1jD1 PRO 154 HG2 -0.98 0.02 0.13 -0.04 2.03 1.15 3h1jD1 PRO 154 HG3 -0.43 0.02 0.09 -0.04 2.03 1.67 3h1jD1 PRO 154 HD2 -1.07 0.03 0.18 -0.04 3.68 2.78 3h1jD1 PRO 154 HD3 -0.24 0.19 0.22 -0.04 3.65 3.77 3h1jD1 GLY 155 H 0.01 0.23 0.22 -0.55 8.43 8.34 3h1jD1 GLY 155 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 3h1jD1 GLY 155 HA3 0.11 0.16 0.80 -0.51 4.01 4.57 3h1jD1 GLN 156 H 0.14 0.77 -0.15 -0.55 8.47 8.69 3h1jD1 GLN 156 HA -0.08 0.45 0.43 -0.75 4.36 4.40 3h1jD1 GLN 156 HB2 0.04 0.18 -0.03 -0.04 2.15 2.30 3h1jD1 GLN 156 HB3 -0.63 -0.15 0.02 -0.04 2.02 1.22 3h1jD1 GLN 156 HG2 0.05 -0.08 -0.04 -0.04 2.40 2.29 3h1jD1 GLN 156 HG3 -0.10 0.14 0.10 -0.04 2.39 2.50 3h1jD1 GLN 156 HE21 0.02 0.14 0.08 -0.04 6.97 7.18 3h1jD1 GLN 156 HE22 0.00 0.14 0.04 -0.04 7.69 7.83 3h1jD1 ALA 157 H 0.16 0.15 -0.86 -0.55 8.40 7.30 3h1jD1 ALA 157 HA 0.03 0.34 0.88 -0.75 4.34 4.84 3h1jD1 ALA 157 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.43 3h1jD1 ILE 158 H -0.13 0.48 0.04 -0.55 8.25 8.09 3h1jD1 ILE 158 HA -0.83 0.12 0.60 -0.75 4.18 3.32 3h1jD1 ILE 158 HB -0.88 -0.01 -0.06 -0.04 1.89 0.91 3h1jD1 ILE 158 HG12 -0.30 -0.44 0.07 -0.04 1.49 0.78 3h1jD1 ILE 158 HG13 -1.13 0.02 0.08 -0.04 1.21 0.15 3h1jD1 ILE 158 HG23 -0.04 0.06 -0.18 -0.04 0.93 0.73 3h1jD1 ILE 158 HD13 -0.19 0.03 -0.05 -0.04 0.88 0.62 3h1jD1 GLY 159 H -0.23 0.10 0.11 -0.55 8.43 7.87 3h1jD1 GLY 159 HA2 0.03 0.22 0.70 -0.51 4.01 4.45 3h1jD1 GLY 159 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 3h1jD1 MET 160 H -0.11 -0.02 -0.17 -0.55 8.47 7.62 3h1jD1 MET 160 HA -0.09 0.20 0.83 -0.75 4.52 4.70 3h1jD1 MET 160 HB2 0.02 -0.03 -0.04 -0.04 2.15 2.07 3h1jD1 MET 160 HB3 0.02 -0.08 0.02 -0.04 2.03 1.95 3h1jD1 MET 160 HG2 0.01 0.25 -0.37 -0.04 2.63 2.48 3h1jD1 MET 160 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.51 3h1jD1 MET 160 HE3 0.12 -0.02 -0.10 -0.04 2.10 2.06 3h1jD1 ALA 161 H -0.25 0.14 0.09 -0.55 8.40 7.83 3h1jD1 ALA 161 HA -1.05 0.11 0.47 -0.75 4.34 3.11 3h1jD1 ALA 161 HB3 -0.24 0.01 0.00 -0.04 1.41 1.14 3h1jD1 PRO 162 HA -0.49 0.09 0.40 -0.51 4.44 3.93 3h1jD1 PRO 162 HB2 -0.21 -0.04 0.14 -0.04 2.28 2.14 3h1jD1 PRO 162 HB3 -0.31 0.08 0.14 -0.04 2.02 1.89 3h1jD1 PRO 162 HG2 -0.40 -0.02 0.09 -0.04 2.03 1.66 3h1jD1 PRO 162 HG3 -2.08 0.08 0.11 -0.04 2.03 0.10 3h1jD1 PRO 162 HD2 -0.28 0.05 0.14 -0.04 3.68 3.55 3h1jD1 PRO 162 HD3 -0.67 0.15 0.20 -0.04 3.65 3.29 3h1jD1 PRO 163 HA -0.08 0.11 0.48 -0.51 4.44 4.44 3h1jD1 PRO 163 HB2 -0.03 -0.07 -0.04 -0.04 2.28 2.10 3h1jD1 PRO 163 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 3h1jD1 PRO 163 HG2 0.02 -0.09 0.09 -0.04 2.03 2.00 3h1jD1 PRO 163 HG3 0.07 -0.02 0.03 -0.04 2.03 2.07 3h1jD1 PRO 163 HD2 0.12 0.07 0.21 -0.04 3.68 4.04 3h1jD1 PRO 163 HD3 0.03 0.31 0.10 -0.04 3.65 4.05 3h1jD1 ILE 164 H -0.05 0.17 -0.11 -0.55 8.25 7.71 3h1jD1 ILE 164 HA -0.37 0.33 1.20 -0.75 4.18 4.58 3h1jD1 ILE 164 HB -0.13 -0.08 -0.02 -0.04 1.89 1.62 3h1jD1 ILE 164 HG12 -0.03 0.03 0.00 -0.04 1.49 1.45 3h1jD1 ILE 164 HG13 -0.03 0.02 -0.11 -0.04 1.21 1.04 3h1jD1 ILE 164 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.51 3h1jD1 ILE 164 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 3h1jD1 TYR 165 H -0.44 0.32 0.20 -0.55 8.29 7.82 3h1jD1 TYR 165 HA -0.02 0.05 0.60 -0.75 4.56 4.43 3h1jD1 TYR 165 HB2 -0.03 -0.04 0.07 -0.04 3.06 3.02 3h1jD1 TYR 165 HB3 -0.04 0.15 -0.06 -0.04 2.98 2.99 3h1jD1 TYR 165 HD2 -0.05 0.17 -0.36 -0.04 7.15 6.87 3h1jD1 TYR 165 HE2 -0.05 0.06 -0.07 -0.04 6.85 6.75 3h1jD1 ASN 166 H 0.13 0.11 0.17 -0.55 8.53 8.39 3h1jD1 ASN 166 HA 0.04 0.01 0.51 -0.75 4.76 4.56 3h1jD1 ASN 166 HB2 0.06 0.07 0.13 -0.04 2.88 3.09 3h1jD1 ASN 166 HB3 0.04 0.05 0.01 -0.04 2.79 2.85 3h1jD1 ASN 166 HD21 0.03 0.01 0.10 -0.04 7.03 7.13 3h1jD1 ASN 166 HD22 0.03 0.09 0.10 -0.04 7.74 7.92 3h1jD1 GLU 167 H -0.02 0.63 0.35 -0.55 8.60 9.03 3h1jD1 GLU 167 HA -0.06 0.05 0.51 -0.75 4.29 4.03 3h1jD1 GLU 167 HB2 0.04 0.18 0.03 -0.04 2.09 2.31 3h1jD1 GLU 167 HB3 0.00 0.00 0.20 -0.04 1.99 2.15 3h1jD1 GLU 167 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.28 3h1jD1 GLU 167 HG3 0.01 -0.14 -0.20 -0.04 2.34 1.98 3h1jD1 ILE 168 H -0.10 0.21 -0.07 -0.55 8.25 7.74 3h1jD1 ILE 168 HA 0.07 0.11 0.47 -0.75 4.18 4.07 3h1jD1 ILE 168 HB -0.96 0.01 0.16 -0.04 1.89 1.06 3h1jD1 ILE 168 HG12 -0.30 -0.01 0.10 -0.04 1.49 1.24 3h1jD1 ILE 168 HG13 -0.51 0.00 0.14 -0.04 1.21 0.81 3h1jD1 ILE 168 HG23 -0.28 -0.03 -0.10 -0.04 0.93 0.47 3h1jD1 ILE 168 HD13 -0.72 -0.03 0.12 -0.04 0.88 0.21 3h1jD1 LEU 169 H -0.15 0.07 -0.36 -0.55 8.37 7.39 3h1jD1 LEU 169 HA -0.10 0.19 0.45 -0.75 4.35 4.13 3h1jD1 LEU 169 HB2 -0.14 0.03 0.03 -0.04 1.64 1.51 3h1jD1 LEU 169 HB3 -0.18 0.12 -0.40 -0.04 1.64 1.14 3h1jD1 LEU 169 HG -0.33 -0.09 -0.46 -0.04 1.64 0.71 3h1jD1 LEU 169 HD13 -0.16 0.01 -0.23 -0.04 0.93 0.52 3h1jD1 LEU 169 HD23 -0.46 -0.02 -0.17 -0.04 0.89 0.20 3h1jD1 GLU 170 H -0.10 0.24 0.03 -0.55 8.60 8.21 3h1jD1 GLU 170 HA -0.12 0.13 0.96 -0.75 4.29 4.50 3h1jD1 GLU 170 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 3h1jD1 GLU 170 HB3 -0.01 0.01 -0.09 -0.04 1.99 1.86 3h1jD1 GLU 170 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 3h1jD1 GLU 170 HG3 -0.05 0.08 -0.32 -0.04 2.34 2.01 3h1jD1 TYR 171 H -0.15 0.21 0.07 -0.55 8.29 7.86 3h1jD1 TYR 171 HA -0.02 0.08 0.43 -0.75 4.56 4.29 3h1jD1 TYR 171 HB2 -0.00 0.15 0.23 -0.04 3.06 3.39 3h1jD1 TYR 171 HB3 -0.01 -0.14 0.05 -0.04 2.98 2.85 3h1jD1 TYR 171 HD2 -0.01 0.06 -0.10 -0.04 7.15 7.06 3h1jD1 TYR 171 HE2 -0.01 0.06 -0.19 -0.04 6.85 6.67 3h1jD1 ASP 172 H 0.11 0.20 0.24 -0.55 8.40 8.40 3h1jD1 ASP 172 HA 0.04 0.15 0.35 -0.75 4.63 4.42 3h1jD1 ASP 172 HB2 0.03 0.02 0.20 -0.04 2.71 2.91 3h1jD1 ASP 172 HB3 0.03 0.08 0.15 -0.04 2.70 2.93 3h1jD1 ASP 173 H 0.08 -0.05 -0.89 -0.55 8.40 7.00 3h1jD1 ASP 173 HA 0.01 0.24 0.81 -0.75 4.63 4.93 3h1jD1 ASP 173 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 3h1jD1 ASP 173 HB3 -0.03 -0.03 -0.05 -0.04 2.70 2.55 3h1jD1 GLY 174 H 0.07 0.56 -0.03 -0.55 8.43 8.49 3h1jD1 GLY 174 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 3h1jD1 GLY 174 HA3 0.03 0.13 0.48 -0.51 4.01 4.14 3h1jD1 THR 175 H 0.13 -0.06 -0.15 -0.55 8.28 7.65 3h1jD1 THR 175 HA 0.07 0.20 0.54 -0.75 4.39 4.44 3h1jD1 THR 175 HB 0.20 -0.11 0.01 -0.04 4.32 4.38 3h1jD1 THR 175 HG23 0.09 0.02 -0.15 -0.04 1.22 1.15 3h1jD1 PRO 176 HA 0.05 0.05 0.48 -0.51 4.44 4.51 3h1jD1 PRO 176 HB2 0.06 -0.06 0.20 -0.04 2.28 2.44 3h1jD1 PRO 176 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 3h1jD1 PRO 176 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 3h1jD1 PRO 176 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 3h1jD1 PRO 176 HD2 0.06 0.04 0.23 -0.04 3.68 3.96 3h1jD1 PRO 176 HD3 0.05 0.35 0.33 -0.04 3.65 4.33 3h1jD1 ALA 177 H -0.00 0.21 0.24 -0.55 8.40 8.29 3h1jD1 ALA 177 HA -0.07 0.09 0.36 -0.75 4.34 3.97 3h1jD1 ALA 177 HB3 -0.21 -0.02 0.26 -0.04 1.41 1.40 3h1jD1 THR 178 H 0.06 0.66 0.02 -0.55 8.28 8.48 3h1jD1 THR 178 HA 0.03 0.08 0.57 -0.75 4.39 4.32 3h1jD1 THR 178 HB 0.05 -0.06 0.08 -0.04 4.32 4.35 3h1jD1 THR 178 HG23 0.04 0.03 -0.00 -0.04 1.22 1.25 3h1jD1 MET 179 H 0.04 0.16 0.14 -0.55 8.47 8.26 3h1jD1 MET 179 HA -0.00 0.11 0.13 -0.75 4.52 4.00 3h1jD1 MET 179 HB2 0.05 -0.10 0.04 -0.04 2.15 2.10 3h1jD1 MET 179 HB3 0.03 -0.01 0.09 -0.04 2.03 2.10 3h1jD1 MET 179 HG2 -0.02 -0.10 -0.28 -0.04 2.63 2.19 3h1jD1 MET 179 HG3 0.01 0.14 -0.44 -0.04 2.56 2.23 3h1jD1 MET 179 HE3 0.06 0.02 0.15 -0.04 2.10 2.28 3h1jD1 SER 180 H 0.05 0.09 -0.16 -0.55 8.46 7.90 3h1jD1 SER 180 HA -0.01 0.15 0.41 -0.75 4.49 4.29 3h1jD1 SER 180 HB2 0.27 0.05 0.00 -0.04 3.95 4.23 3h1jD1 SER 180 HB3 0.08 0.08 0.06 -0.04 3.93 4.11 3h1jD1 GLN 181 H 0.10 0.04 -0.26 -0.55 8.47 7.81 3h1jD1 GLN 181 HA 0.13 0.02 0.33 -0.75 4.36 4.09 3h1jD1 GLN 181 HB2 0.11 -0.03 0.13 -0.04 2.15 2.31 3h1jD1 GLN 181 HB3 0.13 0.15 0.16 -0.04 2.02 2.42 3h1jD1 GLN 181 HG2 0.21 0.19 -0.07 -0.04 2.40 2.69 3h1jD1 GLN 181 HG3 0.32 -0.03 -0.39 -0.04 2.39 2.25 3h1jD1 GLN 181 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3h1jD1 GLN 181 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.54 3h1jD1 ILE 182 H 0.11 0.54 -0.37 -0.55 8.25 7.98 3h1jD1 ILE 182 HA 0.28 -0.04 0.31 -0.75 4.18 3.98 3h1jD1 ILE 182 HB 0.02 0.21 0.05 -0.04 1.89 2.13 3h1jD1 ILE 182 HG12 -0.13 -0.08 -0.10 -0.04 1.49 1.13 3h1jD1 ILE 182 HG13 -0.03 0.07 -0.21 -0.04 1.21 1.00 3h1jD1 ILE 182 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 3h1jD1 ILE 182 HD13 -0.16 0.00 -0.13 -0.04 0.88 0.54 3h1jD1 ALA 183 H 0.08 0.61 -0.04 -0.55 8.40 8.50 3h1jD1 ALA 183 HA 0.10 0.01 0.34 -0.75 4.34 4.03 3h1jD1 ALA 183 HB3 -0.16 0.04 0.08 -0.04 1.41 1.33 3h1jD1 LYS 184 H 0.39 0.74 -0.22 -0.55 8.42 8.78 3h1jD1 LYS 184 HA 0.37 -0.03 0.36 -0.75 4.32 4.27 3h1jD1 LYS 184 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 3h1jD1 LYS 184 HB3 0.15 0.18 0.12 -0.04 1.79 2.20 3h1jD1 LYS 184 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.34 3h1jD1 LYS 184 HG3 -0.14 -0.01 -0.03 -0.04 1.46 1.24 3h1jD1 LYS 184 HD2 0.06 0.04 -0.07 -0.04 1.69 1.68 3h1jD1 LYS 184 HD3 0.14 -0.00 -0.44 -0.04 1.68 1.34 3h1jD1 LYS 184 HE2 0.11 -0.08 -0.02 -0.04 2.99 2.96 3h1jD1 LYS 184 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 3h1jD1 ASP 185 H 0.20 0.53 -0.17 -0.55 8.40 8.41 3h1jD1 ASP 185 HA 0.15 -0.01 0.55 -0.75 4.63 4.57 3h1jD1 ASP 185 HB2 0.16 0.11 0.12 -0.04 2.71 3.07 3h1jD1 ASP 185 HB3 0.03 -0.09 0.00 -0.04 2.70 2.60 3h1jD1 VAL 186 H 0.18 0.74 0.05 -0.55 8.24 8.66 3h1jD1 VAL 186 HA 0.21 -0.04 0.42 -0.75 4.13 3.96 3h1jD1 VAL 186 HB 0.11 0.00 0.04 -0.04 2.12 2.24 3h1jD1 VAL 186 HG13 0.13 0.04 -0.05 -0.04 0.97 1.06 3h1jD1 VAL 186 HG23 0.19 0.01 -0.07 -0.04 0.95 1.03 3h1jD1 CYS 187 H 0.24 0.69 -0.23 -0.55 8.50 8.65 3h1jD1 CYS 187 HA 0.06 0.03 0.44 -0.75 4.58 4.36 3h1jD1 CYS 187 HB2 0.40 0.13 0.11 -0.04 2.97 3.57 3h1jD1 CYS 187 HB3 -0.19 -0.12 -0.02 -0.04 2.97 2.61 3h1jD1 THR 188 H 0.22 0.52 -0.18 -0.55 8.28 8.28 3h1jD1 THR 188 HA -0.01 -0.04 0.36 -0.75 4.39 3.94 3h1jD1 THR 188 HB 0.17 0.24 0.12 -0.04 4.32 4.81 3h1jD1 THR 188 HG23 0.09 -0.05 -0.13 -0.04 1.22 1.09 3h1jD1 PHE 189 H 0.25 0.47 -0.39 -0.55 8.34 8.12 3h1jD1 PHE 189 HA 0.06 -0.02 0.50 -0.75 4.62 4.41 3h1jD1 PHE 189 HB2 0.08 -0.06 0.09 -0.04 3.15 3.21 3h1jD1 PHE 189 HB3 0.09 0.20 0.15 -0.04 3.06 3.46 3h1jD1 PHE 189 HD2 0.05 0.09 -0.06 -0.04 7.28 7.32 3h1jD1 PHE 189 HE2 -0.05 0.00 -0.09 -0.04 7.38 7.20 3h1jD1 PHE 189 HZ 0.51 0.02 -0.08 -0.04 7.32 7.72 3h1jD1 LEU 190 H 0.13 0.71 0.01 -0.55 8.37 8.67 3h1jD1 LEU 190 HA -0.20 0.03 0.33 -0.75 4.35 3.75 3h1jD1 LEU 190 HB2 -0.03 0.07 0.13 -0.04 1.64 1.78 3h1jD1 LEU 190 HB3 -0.06 -0.12 0.07 -0.04 1.64 1.49 3h1jD1 LEU 190 HG 0.18 0.30 0.07 -0.04 1.64 2.15 3h1jD1 LEU 190 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 3h1jD1 LEU 190 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 3h1jD1 ARG 191 H -0.15 0.31 -0.68 -0.55 8.46 7.39 3h1jD1 ARG 191 HA -0.20 0.03 0.55 -0.75 4.34 3.96 3h1jD1 ARG 191 HB2 -0.32 -0.07 0.04 -0.04 1.90 1.51 3h1jD1 ARG 191 HB3 -0.35 0.16 0.14 -0.04 1.80 1.71 3h1jD1 ARG 191 HG2 -0.78 -0.04 -0.05 -0.04 1.67 0.75 3h1jD1 ARG 191 HG3 -0.52 0.02 -0.24 -0.04 1.67 0.89 3h1jD1 ARG 191 HD2 -0.06 0.05 -0.07 -0.04 3.22 3.09 3h1jD1 ARG 191 HD3 -0.16 -0.01 -0.06 -0.04 3.22 2.96 3h1jD1 TRP 192 H -0.06 0.38 0.03 -0.55 7.97 7.77 3h1jD1 TRP 192 HA -0.27 0.03 0.25 -0.75 4.62 3.88 3h1jD1 TRP 192 HB2 -0.28 -0.07 0.11 -0.04 3.23 2.94 3h1jD1 TRP 192 HB3 -0.33 0.13 0.19 -0.04 3.23 3.18 3h1jD1 TRP 192 HD1 -0.21 -0.03 0.05 -0.04 7.22 6.98 3h1jD1 TRP 192 HE1 -0.11 0.03 0.02 -0.04 10.20 10.09 3h1jD1 TRP 192 HE3 -0.69 0.07 -0.13 -0.04 7.59 6.81 3h1jD1 TRP 192 HZ2 -0.09 0.22 -0.07 -0.04 7.44 7.47 3h1jD1 TRP 192 HZ3 -0.09 -0.02 -0.11 -0.04 7.13 6.87 3h1jD1 TRP 192 HH2 -0.09 -0.06 -0.22 -0.04 7.19 6.77 3h1jD1 ALA 193 H -0.25 0.62 -0.17 -0.55 8.40 8.05 3h1jD1 ALA 193 HA -0.97 -0.03 0.31 -0.75 4.34 2.88 3h1jD1 ALA 193 HB3 -0.47 -0.01 -0.00 -0.04 1.41 0.89 3h1jD1 ALA 194 H -0.33 0.24 -0.41 -0.55 8.40 7.36 3h1jD1 ALA 194 HA -0.49 0.13 0.56 -0.75 4.34 3.78 3h1jD1 ALA 194 HB3 -0.14 -0.04 0.15 -0.04 1.41 1.35 3h1jD1 GLU 195 H -0.40 0.39 -0.44 -0.55 8.60 7.61 3h1jD1 GLU 195 HA -0.24 0.09 0.51 -0.75 4.29 3.89 3h1jD1 GLU 195 HB2 -0.08 -0.17 0.09 -0.04 2.09 1.89 3h1jD1 GLU 195 HB3 -0.09 0.17 -0.01 -0.04 1.99 2.02 3h1jD1 GLU 195 HG2 -0.10 0.05 -0.17 -0.04 2.34 2.07 3h1jD1 GLU 195 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.26 3h1jD1 PRO 196 HA -0.56 0.04 0.50 -0.51 4.44 3.92 3h1jD1 PRO 196 HB2 -0.26 -0.05 0.11 -0.04 2.28 2.04 3h1jD1 PRO 196 HB3 -0.28 0.03 0.10 -0.04 2.02 1.82 3h1jD1 PRO 196 HG2 -0.69 0.02 0.08 -0.04 2.03 1.40 3h1jD1 PRO 196 HG3 -1.81 0.10 0.06 -0.04 2.03 0.33 3h1jD1 PRO 196 HD2 -0.40 0.04 0.12 -0.04 3.68 3.39 3h1jD1 PRO 196 HD3 -0.69 0.37 -0.07 -0.04 3.65 3.21 3h1jD1 GLU 197 H -0.13 0.19 -0.19 -0.55 8.60 7.93 3h1jD1 GLU 197 HA -0.01 0.02 0.32 -0.75 4.29 3.87 3h1jD1 GLU 197 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.04 3h1jD1 GLU 197 HB3 -0.05 0.05 0.08 -0.04 1.99 2.03 3h1jD1 GLU 197 HG2 -0.04 0.09 -0.37 -0.04 2.34 1.97 3h1jD1 GLU 197 HG3 -0.05 0.01 -0.09 -0.04 2.34 2.18 3h1jD1 HIS 198 H 0.01 0.62 -0.77 -0.55 8.41 7.73 3h1jD1 HIS 198 HA -0.04 -0.01 0.26 -0.75 4.63 4.08 3h1jD1 HIS 198 HB2 -0.09 0.20 0.13 -0.04 3.26 3.46 3h1jD1 HIS 198 HB3 -0.01 -0.07 0.12 -0.04 3.20 3.20 3h1jD1 HIS 198 HD2 -0.06 -0.01 -0.05 -0.04 6.97 6.80 3h1jD1 HIS 198 HE1 0.10 0.20 -0.05 -0.04 7.75 7.96 3h1jD1 ASP 199 H 0.24 0.26 -0.09 -0.55 8.40 8.27 3h1jD1 ASP 199 HA 0.13 0.10 0.52 -0.75 4.63 4.63 3h1jD1 ASP 199 HB2 0.21 0.07 0.18 -0.04 2.71 3.14 3h1jD1 ASP 199 HB3 0.15 0.01 0.02 -0.04 2.70 2.84 3h1jD1 GLN 200 H 0.06 0.22 0.07 -0.55 8.47 8.28 3h1jD1 GLN 200 HA 0.02 0.01 0.50 -0.75 4.36 4.15 3h1jD1 GLN 200 HB2 0.04 0.00 0.14 -0.04 2.15 2.29 3h1jD1 GLN 200 HB3 0.02 0.07 0.17 -0.04 2.02 2.23 3h1jD1 GLN 200 HG2 0.00 0.00 -0.23 -0.04 2.40 2.13 3h1jD1 GLN 200 HG3 0.01 -0.03 0.06 -0.04 2.39 2.38 3h1jD1 GLN 200 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 3h1jD1 GLN 200 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 3h1jD1 ARG 201 H -0.02 0.81 -0.15 -0.55 8.46 8.55 3h1jD1 ARG 201 HA -0.03 -0.02 0.35 -0.75 4.34 3.88 3h1jD1 ARG 201 HB2 -0.05 -0.08 -0.10 -0.04 1.90 1.62 3h1jD1 ARG 201 HB3 -0.11 0.26 -0.05 -0.04 1.80 1.86 3h1jD1 ARG 201 HG2 -0.09 0.05 -0.26 -0.04 1.67 1.34 3h1jD1 ARG 201 HG3 -0.05 -0.07 -0.02 -0.04 1.67 1.49 3h1jD1 ARG 201 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 3h1jD1 ARG 201 HD3 -0.06 -0.05 -0.08 -0.04 3.22 2.99 3h1jD1 LYS 202 H -0.09 0.41 -0.30 -0.55 8.42 7.89 3h1jD1 LYS 202 HA -0.06 0.04 0.58 -0.75 4.32 4.13 3h1jD1 LYS 202 HB2 -0.07 0.07 0.11 -0.04 1.87 1.94 3h1jD1 LYS 202 HB3 -0.04 0.03 -0.02 -0.04 1.79 1.73 3h1jD1 LYS 202 HG2 -0.11 -0.05 0.02 -0.04 1.46 1.28 3h1jD1 LYS 202 HG3 -0.31 0.11 0.04 -0.04 1.46 1.26 3h1jD1 LYS 202 HD2 -0.14 -0.02 -0.24 -0.04 1.69 1.24 3h1jD1 LYS 202 HD3 -0.02 -0.05 -0.39 -0.04 1.68 1.17 3h1jD1 LYS 202 HE2 -0.05 -0.13 -0.11 -0.04 2.99 2.66 3h1jD1 LYS 202 HE3 -0.36 -0.12 -0.07 -0.04 2.99 2.40 3h1jD1 ARG 203 H -0.01 0.51 0.03 -0.55 8.46 8.43 3h1jD1 ARG 203 HA 0.00 0.02 0.45 -0.75 4.34 4.06 3h1jD1 ARG 203 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 3h1jD1 ARG 203 HB3 0.01 0.05 0.15 -0.04 1.80 1.96 3h1jD1 ARG 203 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 3h1jD1 ARG 203 HG3 0.01 -0.00 0.10 -0.04 1.67 1.73 3h1jD1 ARG 203 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 3h1jD1 ARG 203 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 3h1jD1 MET 204 H -0.01 0.67 -0.23 -0.55 8.47 8.36 3h1jD1 MET 204 HA -0.01 -0.03 0.47 -0.75 4.52 4.20 3h1jD1 MET 204 HB2 -0.02 0.22 0.16 -0.04 2.15 2.47 3h1jD1 MET 204 HB3 -0.01 -0.07 0.01 -0.04 2.03 1.91 3h1jD1 MET 204 HG2 -0.00 -0.08 0.03 -0.04 2.63 2.54 3h1jD1 MET 204 HG3 -0.01 0.19 0.01 -0.04 2.56 2.72 3h1jD1 MET 204 HE3 -0.00 -0.02 -0.04 -0.04 2.10 2.00 3h1jD1 GLY 205 H -0.02 0.47 -0.10 -0.55 8.43 8.23 3h1jD1 GLY 205 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.82 3h1jD1 GLY 205 HA3 -0.02 0.12 0.37 -0.51 4.01 3.98 3h1jD1 LEU 206 H -0.01 0.52 -0.33 -0.55 8.37 8.00 3h1jD1 LEU 206 HA -0.00 -0.02 0.40 -0.75 4.35 3.97 3h1jD1 LEU 206 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 3h1jD1 LEU 206 HB3 -0.00 0.21 0.21 -0.04 1.64 2.02 3h1jD1 LEU 206 HG 0.00 -0.04 -0.24 -0.04 1.64 1.32 3h1jD1 LEU 206 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 3h1jD1 LEU 206 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 3h1jD1 LYS 207 H -0.00 0.49 0.03 -0.55 8.42 8.38 3h1jD1 LYS 207 HA -0.00 -0.03 0.48 -0.75 4.32 4.02 3h1jD1 LYS 207 HB2 -0.00 0.11 0.23 -0.04 1.87 2.17 3h1jD1 LYS 207 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.73 3h1jD1 LYS 207 HG2 0.00 -0.06 0.08 -0.04 1.46 1.44 3h1jD1 LYS 207 HG3 0.00 0.15 0.13 -0.04 1.46 1.69 3h1jD1 LYS 207 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3h1jD1 LYS 207 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3h1jD1 LYS 207 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 3h1jD1 LYS 207 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3h1jD1 MET 208 H -0.01 0.88 -0.09 -0.55 8.47 8.71 3h1jD1 MET 208 HA -0.00 -0.06 0.36 -0.75 4.52 4.06 3h1jD1 MET 208 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 3h1jD1 MET 208 HB3 -0.01 0.18 0.19 -0.04 2.03 2.35 3h1jD1 MET 208 HG2 -0.00 -0.08 0.00 -0.04 2.63 2.51 3h1jD1 MET 208 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.48 3h1jD1 MET 208 HE3 -0.01 0.03 0.02 -0.04 2.10 2.10 3h1jD1 LEU 209 H -0.00 0.71 -0.00 -0.55 8.37 8.53 3h1jD1 LEU 209 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 3h1jD1 LEU 209 HB2 -0.00 0.12 0.18 -0.04 1.64 1.90 3h1jD1 LEU 209 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.53 3h1jD1 LEU 209 HG -0.01 0.23 0.11 -0.04 1.64 1.93 3h1jD1 LEU 209 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 3h1jD1 LEU 209 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 3h1jD1 LEU 210 H -0.00 0.53 -0.13 -0.55 8.37 8.22 3h1jD1 LEU 210 HA -0.00 -0.03 0.43 -0.75 4.35 4.00 3h1jD1 LEU 210 HB2 -0.00 0.16 0.26 -0.04 1.64 2.02 3h1jD1 LEU 210 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 3h1jD1 LEU 210 HG -0.00 0.15 0.11 -0.04 1.64 1.85 3h1jD1 LEU 210 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3h1jD1 LEU 210 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 3h1jD1 ILE 211 H 0.00 0.64 0.07 -0.55 8.25 8.41 3h1jD1 ILE 211 HA 0.00 -0.05 0.43 -0.75 4.18 3.81 3h1jD1 ILE 211 HB 0.00 0.11 0.16 -0.04 1.89 2.12 3h1jD1 ILE 211 HG12 0.00 0.16 0.12 -0.04 1.49 1.73 3h1jD1 ILE 211 HG13 0.00 -0.03 0.02 -0.04 1.21 1.16 3h1jD1 ILE 211 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 3h1jD1 ILE 211 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 3h1jD1 SER 212 H 0.00 0.87 -0.04 -0.55 8.46 8.74 3h1jD1 SER 212 HA 0.00 -0.07 0.36 -0.75 4.49 4.03 3h1jD1 SER 212 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 3h1jD1 SER 212 HB3 -0.00 0.13 0.14 -0.04 3.93 4.16 3h1jD1 ALA 213 H 0.00 0.61 -0.23 -0.55 8.40 8.23 3h1jD1 ALA 213 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 3h1jD1 ALA 213 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 3h1jD1 LEU 214 H 0.00 0.60 0.17 -0.55 8.37 8.60 3h1jD1 LEU 214 HA 0.01 -0.03 0.41 -0.75 4.35 3.98 3h1jD1 LEU 214 HB2 0.00 -0.01 0.16 -0.04 1.64 1.74 3h1jD1 LEU 214 HB3 0.01 0.10 0.24 -0.04 1.64 1.94 3h1jD1 LEU 214 HG 0.01 0.00 -0.20 -0.04 1.64 1.41 3h1jD1 LEU 214 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 3h1jD1 LEU 214 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3h1jD1 LEU 215 H 0.01 0.93 -0.07 -0.55 8.37 8.70 3h1jD1 LEU 215 HA 0.03 -0.04 0.42 -0.75 4.35 4.00 3h1jD1 LEU 215 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3h1jD1 LEU 215 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 3h1jD1 LEU 215 HG 0.03 -0.01 -0.13 -0.04 1.64 1.48 3h1jD1 LEU 215 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 3h1jD1 LEU 215 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 3h1jD1 THR 216 H 0.02 0.77 0.02 -0.55 8.28 8.54 3h1jD1 THR 216 HA 0.04 -0.02 0.41 -0.75 4.39 4.07 3h1jD1 THR 216 HB 0.01 0.07 0.19 -0.04 4.32 4.54 3h1jD1 THR 216 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 3h1jD1 SER 217 H 0.03 0.66 -0.22 -0.55 8.46 8.39 3h1jD1 SER 217 HA 0.09 0.00 0.48 -0.75 4.49 4.31 3h1jD1 SER 217 HB2 0.04 0.15 0.23 -0.04 3.95 4.33 3h1jD1 SER 217 HB3 0.05 -0.09 0.05 -0.04 3.93 3.91 3h1jD1 LEU 218 H 0.05 0.66 0.15 -0.55 8.37 8.69 3h1jD1 LEU 218 HA 0.09 -0.03 0.44 -0.75 4.35 4.10 3h1jD1 LEU 218 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 3h1jD1 LEU 218 HB3 0.05 -0.06 0.09 -0.04 1.64 1.68 3h1jD1 LEU 218 HG 0.02 0.27 0.19 -0.04 1.64 2.08 3h1jD1 LEU 218 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3h1jD1 LEU 218 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.86 3h1jD1 LEU 219 H 0.09 0.57 -0.44 -0.55 8.37 8.05 3h1jD1 LEU 219 HA 0.08 0.01 0.65 -0.75 4.35 4.33 3h1jD1 LEU 219 HB2 0.07 0.16 0.12 -0.04 1.64 1.95 3h1jD1 LEU 219 HB3 0.07 -0.07 0.07 -0.04 1.64 1.66 3h1jD1 LEU 219 HG 0.05 0.09 0.02 -0.04 1.64 1.76 3h1jD1 LEU 219 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3h1jD1 LEU 219 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 3h1jD1 TYR 220 H 0.21 0.53 -0.04 -0.55 8.29 8.45 3h1jD1 TYR 220 HA 0.01 0.03 0.61 -0.75 4.56 4.45 3h1jD1 TYR 220 HB2 0.02 0.10 0.20 -0.04 3.06 3.35 3h1jD1 TYR 220 HB3 0.05 0.05 0.20 -0.04 2.98 3.25 3h1jD1 TYR 220 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 3h1jD1 TYR 220 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.77 3h1jD1 TYR 221 H 0.26 0.58 -0.02 -0.55 8.29 8.56 3h1jD1 TYR 221 HA -0.02 0.02 0.42 -0.75 4.56 4.23 3h1jD1 TYR 221 HB2 0.05 0.00 0.10 -0.04 3.06 3.17 3h1jD1 TYR 221 HB3 0.02 0.15 0.17 -0.04 2.98 3.28 3h1jD1 TYR 221 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.08 3h1jD1 TYR 221 HE2 -0.11 0.00 -0.02 -0.04 6.85 6.68 3h1jD1 MET 222 H 0.14 0.50 -0.14 -0.55 8.47 8.42 3h1jD1 MET 222 HA -0.03 -0.02 0.41 -0.75 4.52 4.13 3h1jD1 MET 222 HB2 0.07 0.06 0.21 -0.04 2.15 2.45 3h1jD1 MET 222 HB3 0.06 -0.04 0.03 -0.04 2.03 2.03 3h1jD1 MET 222 HG2 0.10 -0.07 0.07 -0.04 2.63 2.68 3h1jD1 MET 222 HG3 0.15 0.26 0.16 -0.04 2.56 3.10 3h1jD1 MET 222 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 3h1jD1 LYS 223 H -0.03 0.56 -0.22 -0.55 8.42 8.18 3h1jD1 LYS 223 HA 0.12 -0.02 0.39 -0.75 4.32 4.06 3h1jD1 LYS 223 HB2 -0.01 0.08 0.19 -0.04 1.87 2.09 3h1jD1 LYS 223 HB3 -0.19 0.09 0.18 -0.04 1.79 1.83 3h1jD1 LYS 223 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 3h1jD1 LYS 223 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 3h1jD1 LYS 223 HD2 -0.36 0.03 -0.16 -0.04 1.69 1.16 3h1jD1 LYS 223 HD3 -0.25 -0.05 -0.45 -0.04 1.68 0.89 3h1jD1 LYS 223 HE2 -1.52 -0.02 -0.01 -0.04 2.99 1.39 3h1jD1 LYS 223 HE3 -0.55 0.00 -0.02 -0.04 2.99 2.38 3h1jD1 ARG 224 H -0.27 0.54 -0.20 -0.55 8.46 7.98 3h1jD1 ARG 224 HA -0.11 -0.02 0.39 -0.75 4.34 3.85 3h1jD1 ARG 224 HB2 -0.33 0.13 0.22 -0.04 1.90 1.88 3h1jD1 ARG 224 HB3 -0.19 -0.08 0.01 -0.04 1.80 1.50 3h1jD1 ARG 224 HG2 -0.88 0.17 0.14 -0.04 1.67 1.06 3h1jD1 ARG 224 HG3 -0.63 -0.06 0.00 -0.04 1.67 0.93 3h1jD1 ARG 224 HD2 -0.26 -0.04 0.02 -0.04 3.22 2.90 3h1jD1 ARG 224 HD3 -0.56 -0.01 0.00 -0.04 3.22 2.61 3h1jD1 HIS 225 H -0.26 0.74 0.00 -0.55 8.41 8.34 3h1jD1 HIS 225 HA -0.21 -0.04 0.37 -0.75 4.63 4.00 3h1jD1 HIS 225 HB2 -0.63 0.06 0.13 -0.04 3.26 2.79 3h1jD1 HIS 225 HB3 -0.18 0.08 0.22 -0.04 3.20 3.28 3h1jD1 HIS 225 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.87 3h1jD1 HIS 225 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 3h1jD1 LYS 226 H 0.07 0.44 -0.04 -0.55 8.42 8.33 3h1jD1 LYS 226 HA -0.17 -0.02 0.44 -0.75 4.32 3.81 3h1jD1 LYS 226 HB2 0.08 0.13 0.16 -0.04 1.87 2.20 3h1jD1 LYS 226 HB3 -0.13 -0.05 0.05 -0.04 1.79 1.62 3h1jD1 LYS 226 HG2 0.10 0.03 0.12 -0.04 1.46 1.67 3h1jD1 LYS 226 HG3 0.05 -0.01 0.05 -0.04 1.46 1.50 3h1jD1 LYS 226 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.63 3h1jD1 LYS 226 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 3h1jD1 LYS 226 HE2 0.11 -0.01 0.02 -0.04 2.99 3.06 3h1jD1 LYS 226 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 3h1jD1 TRP 227 H 0.25 0.53 -0.17 -0.55 7.97 8.04 3h1jD1 TRP 227 HA -0.07 -0.01 0.48 -0.75 4.62 4.26 3h1jD1 TRP 227 HB2 -0.11 0.19 0.19 -0.04 3.23 3.46 3h1jD1 TRP 227 HB3 -0.07 -0.11 0.07 -0.04 3.23 3.08 3h1jD1 TRP 227 HD1 -0.07 0.33 0.16 -0.04 7.22 7.60 3h1jD1 TRP 227 HE1 -0.03 -0.03 0.01 -0.04 10.20 10.11 3h1jD1 TRP 227 HE3 -0.04 -0.03 0.04 -0.04 7.59 7.51 3h1jD1 TRP 227 HZ2 -0.02 -0.01 -0.00 -0.04 7.44 7.37 3h1jD1 TRP 227 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.07 3h1jD1 TRP 227 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 3h1jD1 SER 228 H -0.01 0.66 -0.17 -0.55 8.46 8.40 3h1jD1 SER 228 HA 0.02 -0.06 0.43 -0.75 4.49 4.13 3h1jD1 SER 228 HB2 -0.04 -0.09 0.04 -0.04 3.95 3.83 3h1jD1 SER 228 HB3 -0.05 0.02 0.10 -0.04 3.93 3.97 3h1jD1 VAL 229 H -0.12 0.40 -0.20 -0.55 8.24 7.77 3h1jD1 VAL 229 HA -0.08 -0.01 0.36 -0.75 4.13 3.65 3h1jD1 VAL 229 HB -0.18 0.03 0.09 -0.04 2.12 2.03 3h1jD1 VAL 229 HG13 -0.10 -0.02 -0.01 -0.04 0.97 0.80 3h1jD1 VAL 229 HG23 -0.15 0.03 0.13 -0.04 0.95 0.92 3h1jD1 LEU 230 H -0.08 0.36 -0.31 -0.55 8.37 7.80 3h1jD1 LEU 230 HA -0.04 0.08 0.68 -0.75 4.35 4.32 3h1jD1 LEU 230 HB2 -0.05 0.11 0.18 -0.04 1.64 1.85 3h1jD1 LEU 230 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.63 3h1jD1 LEU 230 HG -0.20 -0.04 -0.05 -0.04 1.64 1.30 3h1jD1 LEU 230 HD13 -0.52 -0.01 0.01 -0.04 0.93 0.37 3h1jD1 LEU 230 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.82 3h1jD1 LYS 231 H 0.08 0.45 0.14 -0.55 8.42 8.53 3h1jD1 LYS 231 HA 0.08 0.03 0.45 -0.75 4.32 4.13 3h1jD1 LYS 231 HB2 0.05 -0.02 0.18 -0.04 1.87 2.04 3h1jD1 LYS 231 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.76 3h1jD1 LYS 231 HG2 0.21 0.07 -0.02 -0.04 1.46 1.67 3h1jD1 LYS 231 HG3 0.07 -0.04 -0.06 -0.04 1.46 1.40 3h1jD1 LYS 231 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 3h1jD1 LYS 231 HD3 0.09 0.02 0.02 -0.04 1.68 1.77 3h1jD1 LYS 231 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 3h1jD1 LYS 231 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3h1jD1 SER 232 H 0.01 0.50 -0.05 -0.55 8.46 8.37 3h1jD1 SER 232 HA 0.01 0.10 0.61 -0.75 4.49 4.46 3h1jD1 SER 232 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 3h1jD1 SER 232 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 3h1jD1 ARG 233 H 0.00 0.16 -0.60 -0.55 8.46 7.47 3h1jD1 ARG 233 HA -0.01 -0.08 0.37 -0.75 4.34 3.87 3h1jD1 ARG 233 HB2 -0.02 0.21 0.28 -0.04 1.90 2.33 3h1jD1 ARG 233 HB3 0.00 0.14 0.16 -0.04 1.80 2.06 3h1jD1 ARG 233 HG2 -0.00 -0.02 -0.40 -0.04 1.67 1.21 3h1jD1 ARG 233 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.61 3h1jD1 ARG 233 HD2 -0.02 -0.07 -0.04 -0.04 3.22 3.05 3h1jD1 ARG 233 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.15 3h1jD1 LYS 234 H -0.00 0.08 0.26 -0.55 8.42 8.20 3h1jD1 LYS 234 HA 0.01 0.18 0.94 -0.75 4.32 4.69 3h1jD1 LYS 234 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 3h1jD1 LYS 234 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 3h1jD1 LYS 234 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 3h1jD1 LYS 234 HG3 0.00 0.29 -0.03 -0.04 1.46 1.68 3h1jD1 LYS 234 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3h1jD1 LYS 234 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 3h1jD1 LYS 234 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 3h1jD1 LYS 234 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3h1jD1 MET 235 H 0.01 0.24 0.22 -0.55 8.47 8.39 3h1jD1 MET 235 HA 0.01 0.18 0.82 -0.75 4.52 4.77 3h1jD1 MET 235 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 3h1jD1 MET 235 HB3 0.01 0.07 -0.18 -0.04 2.03 1.89 3h1jD1 MET 235 HG2 0.01 -0.01 0.00 -0.04 2.63 2.60 3h1jD1 MET 235 HG3 0.02 -0.03 -0.23 -0.04 2.56 2.28 3h1jD1 MET 235 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 3h1jD1 ALA 236 H 0.04 0.29 0.19 -0.55 8.40 8.36 3h1jD1 ALA 236 HA 0.05 0.10 0.63 -0.75 4.34 4.38 3h1jD1 ALA 236 HB3 0.02 0.03 -0.10 -0.04 1.41 1.33 3h1jD1 TYR 237 H 0.15 0.19 0.10 -0.55 8.29 8.18 3h1jD1 TYR 237 HA -0.00 0.15 0.87 -0.75 4.56 4.82 3h1jD1 TYR 237 HB2 -0.00 -0.00 0.05 -0.04 3.06 3.07 3h1jD1 TYR 237 HB3 -0.00 0.00 0.22 -0.04 2.98 3.16 3h1jD1 TYR 237 HD2 -0.00 0.00 0.02 -0.04 7.15 7.13 3h1jD1 TYR 237 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.79 3h1jD1 ARG 238 H -0.08 0.21 0.00 -0.55 8.46 8.04 3h1jD1 ARG 238 HA -0.18 0.21 0.87 -0.75 4.34 4.49 3h1jD1 ARG 238 HB2 -0.07 -0.02 0.14 -0.04 1.90 1.91 3h1jD1 ARG 238 HB3 -0.08 0.03 0.09 -0.04 1.80 1.79 3h1jD1 ARG 238 HG2 -0.04 0.05 -0.15 -0.04 1.67 1.48 3h1jD1 ARG 238 HG3 -0.02 -0.03 -0.20 -0.04 1.67 1.38 3h1jD1 ARG 238 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 3h1jD1 ARG 238 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3h1jD1 PRO 239 HA -0.28 0.04 0.44 -0.51 4.44 4.13 3h1jD1 PRO 239 HB2 -0.17 0.14 0.04 -0.04 2.28 2.25 3h1jD1 PRO 239 HB3 -0.53 -0.05 0.08 -0.04 2.02 1.49 3h1jD1 PRO 239 HG2 -0.21 0.03 -0.00 -0.04 2.03 1.80 3h1jD1 PRO 239 HG3 -0.28 0.00 0.03 -0.04 2.03 1.74 3h1jD1 PRO 239 HD2 -0.38 0.20 0.20 -0.04 3.68 3.66 3h1jD1 PRO 239 HD3 -1.62 0.03 -0.24 -0.04 3.65 1.78 3h1jD1 PRO 240 HA -0.06 0.09 0.52 -0.51 4.44 4.48 3h1jD1 PRO 240 HB2 -0.03 -0.04 0.07 -0.04 2.28 2.24 3h1jD1 PRO 240 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 3h1jD1 PRO 240 HG2 -0.03 0.04 -0.07 -0.04 2.03 1.93 3h1jD1 PRO 240 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3h1jD1 PRO 240 HD2 -0.06 0.07 0.20 -0.04 3.68 3.85 3h1jD1 PRO 240 HD3 -0.06 0.11 0.21 -0.04 3.65 3.88 3h1jD1 LYS 241 H -0.03 0.06 0.06 -0.55 8.42 7.95 3h1jD1 LYS 241 HA -0.02 0.20 0.50 -0.75 4.32 4.25 3h1jD1 LYS 241 HB2 -0.04 0.10 -0.30 -0.04 1.87 1.59 3h1jD1 LYS 241 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.73 3h1jD1 LYS 241 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.38 3h1jD1 LYS 241 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3h1jD1 LYS 241 HD2 -0.03 0.17 0.02 -0.04 1.69 1.82 3h1jD1 LYS 241 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 3h1jD1 LYS 241 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 3h1jD1 LYS 241 HE3 -0.01 0.01 0.07 -0.04 2.99 3.01