============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 16 0.900 35.177 -57.604 140.278 -99.200 -91.000 PHE 38 1.000 43.082 -49.007 129.045 -99.200 -91.000 PHE 42 1.000 43.383 -55.420 124.662 -99.200 -91.000 TRP 44 1.040 54.576 -54.393 124.770 -99.200 -91.000 TRP6 44 1.020 55.966 -54.530 122.861 -99.200 -91.000 TYR 55 0.840 46.583 -48.590 116.821 -99.200 -91.000 HIS 61 0.900 51.547 -44.663 107.223 -99.200 -91.000 PHE 72 1.000 54.170 -44.142 125.931 -99.200 -91.000 TRP 74 1.040 54.890 -50.775 125.401 -99.200 -91.000 TRP6 74 1.020 53.218 -49.145 125.646 -99.200 -91.000 TYR 79 0.840 56.138 -59.376 119.689 -99.200 -91.000 PHE 85 1.000 50.979 -55.098 116.116 -99.200 -91.000 PHE 91 1.000 46.785 -40.599 108.869 -99.200 -91.000 TYR 101 0.840 55.612 -52.107 101.802 -99.200 -91.000 TYR 104 0.840 47.232 -57.134 106.697 -99.200 -91.000 HIS 107 0.900 43.480 -49.242 98.457 -99.200 -91.000 PHE 115 1.000 37.462 -50.515 109.503 -99.200 -91.000 TYR 140 0.840 30.553 -43.850 114.707 -99.200 -91.000 PHE 167 1.000 34.722 -51.523 117.924 -99.200 -91.000 PHE 178 1.000 29.322 -43.314 128.742 -99.200 -91.000 HIS 185 0.900 21.820 -47.170 124.563 -99.200 -91.000 TRP 209 1.040 30.740 -44.559 133.176 -99.200 -91.000 TRP6 209 1.020 28.941 -43.649 134.417 -99.200 -91.000 HIS 216 0.900 31.679 -53.250 136.144 -99.200 -91.000 HIS 221 0.900 39.177 -48.149 141.114 -99.200 -91.000 PHE 223 1.000 44.402 -42.985 133.752 -99.200 -91.000 TYR 233 0.840 48.459 -45.726 141.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dr3D1 THR 2 HA 0.00 -0.12 0.23 -0.75 4.39 3.75 2dr3D1 THR 2 HB 0.01 0.05 0.07 -0.04 4.32 4.40 2dr3D1 THR 2 HG23 0.00 0.03 -0.08 -0.04 1.22 1.14 2dr3D1 ARG 3 H 0.00 0.04 0.09 -0.55 8.46 8.05 2dr3D1 ARG 3 HA 0.00 0.02 0.41 -0.75 4.34 4.03 2dr3D1 ARG 3 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.96 2dr3D1 ARG 3 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 2dr3D1 ARG 3 HG2 -0.00 0.12 -0.19 -0.04 1.67 1.56 2dr3D1 ARG 3 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 2dr3D1 ARG 3 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 2dr3D1 ARG 3 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2dr3D1 ARG 4 H 0.01 0.10 0.13 -0.55 8.46 8.15 2dr3D1 ARG 4 HA 0.01 0.22 0.56 -0.75 4.34 4.38 2dr3D1 ARG 4 HB2 0.01 -0.01 -0.15 -0.04 1.90 1.71 2dr3D1 ARG 4 HB3 0.02 -0.14 -0.67 -0.04 1.80 0.96 2dr3D1 ARG 4 HG2 0.02 0.03 -0.08 -0.04 1.67 1.59 2dr3D1 ARG 4 HG3 0.03 -0.07 -0.27 -0.04 1.67 1.31 2dr3D1 ARG 4 HD2 0.02 0.02 -0.57 -0.04 3.22 2.65 2dr3D1 ARG 4 HD3 0.01 0.02 -0.58 -0.04 3.22 2.64 2dr3D1 VAL 5 H 0.03 0.81 0.12 -0.55 8.24 8.64 2dr3D1 VAL 5 HA 0.01 0.11 0.65 -0.75 4.13 4.15 2dr3D1 VAL 5 HB 0.11 -0.07 0.15 -0.04 2.12 2.27 2dr3D1 VAL 5 HG13 0.06 0.01 -0.15 -0.04 0.97 0.86 2dr3D1 VAL 5 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 2dr3D1 LYS 6 H -0.01 0.25 0.12 -0.55 8.42 8.22 2dr3D1 LYS 6 HA 0.02 -0.03 0.50 -0.75 4.32 4.05 2dr3D1 LYS 6 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 2dr3D1 LYS 6 HB3 -0.04 -0.05 -0.06 -0.04 1.79 1.60 2dr3D1 LYS 6 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.41 2dr3D1 LYS 6 HG3 -0.01 -0.16 0.03 -0.04 1.46 1.28 2dr3D1 LYS 6 HD2 0.00 0.09 -0.06 -0.04 1.69 1.68 2dr3D1 LYS 6 HD3 -0.01 0.05 0.04 -0.04 1.68 1.72 2dr3D1 LYS 6 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.87 2dr3D1 LYS 6 HE3 0.00 -0.09 0.01 -0.04 2.99 2.87 2dr3D1 THR 7 H 0.03 0.05 0.19 -0.55 8.28 8.00 2dr3D1 THR 7 HA 0.18 0.24 0.47 -0.75 4.39 4.53 2dr3D1 THR 7 HB 0.04 0.03 0.06 -0.04 4.32 4.40 2dr3D1 THR 7 HG23 0.10 0.03 -0.01 -0.04 1.22 1.31 2dr3D1 GLY 8 H -0.03 0.01 -0.13 -0.55 8.43 7.72 2dr3D1 GLY 8 HA2 -0.05 0.00 0.24 -0.51 4.01 3.69 2dr3D1 GLY 8 HA3 -0.08 0.21 0.39 -0.51 4.01 4.02 2dr3D1 ILE 9 H -0.12 0.04 -1.04 -0.55 8.25 6.58 2dr3D1 ILE 9 HA -0.12 0.19 0.40 -0.75 4.18 3.89 2dr3D1 ILE 9 HB -0.26 -0.16 -0.00 -0.04 1.89 1.42 2dr3D1 ILE 9 HG12 -0.34 0.02 -0.03 -0.04 1.49 1.10 2dr3D1 ILE 9 HG13 -0.27 0.16 -0.11 -0.04 1.21 0.95 2dr3D1 ILE 9 HG23 -0.28 0.03 -0.14 -0.04 0.93 0.50 2dr3D1 ILE 9 HD13 -1.19 0.01 -0.02 -0.04 0.88 -0.36 2dr3D1 PRO 10 HA -0.06 -0.03 0.46 -0.51 4.44 4.30 2dr3D1 PRO 10 HB2 -0.10 -0.10 0.27 -0.04 2.28 2.31 2dr3D1 PRO 10 HB3 -0.08 0.03 0.12 -0.04 2.02 2.05 2dr3D1 PRO 10 HG2 -0.02 0.04 0.12 -0.04 2.03 2.14 2dr3D1 PRO 10 HG3 -0.02 0.07 0.16 -0.04 2.03 2.19 2dr3D1 PRO 10 HD2 -0.06 0.37 0.35 -0.04 3.68 4.29 2dr3D1 PRO 10 HD3 -0.04 0.24 0.34 -0.04 3.65 4.15 2dr3D1 GLY 11 H -0.06 0.11 0.19 -0.55 8.43 8.12 2dr3D1 GLY 11 HA2 -0.06 -0.04 0.42 -0.51 4.01 3.82 2dr3D1 GLY 11 HA3 -0.09 0.47 0.60 -0.51 4.01 4.48 2dr3D1 VAL 12 H -0.06 0.54 -0.48 -0.55 8.24 7.69 2dr3D1 VAL 12 HA -0.01 0.12 0.41 -0.75 4.13 3.90 2dr3D1 VAL 12 HB -0.06 0.04 0.04 -0.04 2.12 2.10 2dr3D1 VAL 12 HG13 0.07 0.01 -0.22 -0.04 0.97 0.79 2dr3D1 VAL 12 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 2dr3D1 ASP 13 H -0.02 0.20 -0.05 -0.55 8.40 7.98 2dr3D1 ASP 13 HA 0.01 0.11 0.23 -0.75 4.63 4.23 2dr3D1 ASP 13 HB2 -0.01 0.01 -0.06 -0.04 2.71 2.62 2dr3D1 ASP 13 HB3 0.01 0.22 -0.21 -0.04 2.70 2.67 2dr3D1 GLU 14 H -0.01 0.04 -0.55 -0.55 8.60 7.54 2dr3D1 GLU 14 HA 0.04 0.08 0.41 -0.75 4.29 4.07 2dr3D1 GLU 14 HB2 -0.02 0.12 0.08 -0.04 2.09 2.22 2dr3D1 GLU 14 HB3 0.01 0.05 -0.00 -0.04 1.99 2.01 2dr3D1 GLU 14 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2dr3D1 GLU 14 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 2dr3D1 ILE 15 H -0.02 0.38 -0.06 -0.55 8.25 8.00 2dr3D1 ILE 15 HA 0.02 -0.00 0.42 -0.75 4.18 3.86 2dr3D1 ILE 15 HB -0.02 0.13 0.18 -0.04 1.89 2.14 2dr3D1 ILE 15 HG12 -0.37 -0.02 0.08 -0.04 1.49 1.14 2dr3D1 ILE 15 HG13 -0.17 0.10 0.17 -0.04 1.21 1.27 2dr3D1 ILE 15 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 2dr3D1 ILE 15 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.59 2dr3D1 LEU 16 H 0.02 0.25 -0.59 -0.55 8.37 7.50 2dr3D1 LEU 16 HA -0.05 0.12 0.66 -0.75 4.35 4.32 2dr3D1 LEU 16 HB2 0.01 -0.12 -0.04 -0.04 1.64 1.46 2dr3D1 LEU 16 HB3 -0.00 0.26 0.01 -0.04 1.64 1.87 2dr3D1 LEU 16 HG -0.01 0.02 -0.14 -0.04 1.64 1.46 2dr3D1 LEU 16 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 2dr3D1 LEU 16 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 2dr3D1 HIS 17 H 0.19 0.60 -0.36 -0.55 8.41 8.28 2dr3D1 HIS 17 HA 0.01 -0.04 0.38 -0.75 4.63 4.22 2dr3D1 HIS 17 HB2 0.03 0.39 -0.05 -0.04 3.26 3.60 2dr3D1 HIS 17 HB3 0.01 -0.10 0.19 -0.04 3.20 3.25 2dr3D1 HIS 17 HD2 0.02 0.35 0.04 -0.04 6.97 7.32 2dr3D1 HIS 17 HE1 -0.03 -0.03 -0.18 -0.04 7.75 7.46 2dr3D1 GLY 18 H 0.07 0.42 -0.01 -0.55 8.43 8.37 2dr3D1 GLY 18 HA2 0.03 -0.10 0.29 -0.51 4.01 3.71 2dr3D1 GLY 18 HA3 0.04 0.28 0.84 -0.51 4.01 4.66 2dr3D1 GLY 19 H 0.04 0.45 -0.39 -0.55 8.43 7.98 2dr3D1 GLY 19 HA2 0.02 -0.17 0.20 -0.51 4.01 3.55 2dr3D1 GLY 19 HA3 0.02 0.16 0.62 -0.51 4.01 4.30 2dr3D1 ILE 20 H 0.04 0.41 0.09 -0.55 8.25 8.24 2dr3D1 ILE 20 HA -0.01 0.21 0.63 -0.75 4.18 4.26 2dr3D1 ILE 20 HB 0.05 0.01 0.11 -0.04 1.89 2.02 2dr3D1 ILE 20 HG12 -0.04 0.02 -0.11 -0.04 1.49 1.32 2dr3D1 ILE 20 HG13 0.02 -0.10 -0.01 -0.04 1.21 1.09 2dr3D1 ILE 20 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 2dr3D1 ILE 20 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.61 2dr3D1 PRO 21 HA 0.01 0.14 0.32 -0.51 4.44 4.40 2dr3D1 PRO 21 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 2dr3D1 PRO 21 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 2dr3D1 PRO 21 HG2 0.00 0.13 -0.07 -0.04 2.03 2.06 2dr3D1 PRO 21 HG3 0.01 0.12 -0.06 -0.04 2.03 2.06 2dr3D1 PRO 21 HD2 -0.02 -0.02 0.13 -0.04 3.68 3.72 2dr3D1 PRO 21 HD3 -0.00 0.35 0.28 -0.04 3.65 4.23 2dr3D1 GLU 22 H 0.01 0.49 0.23 -0.55 8.60 8.78 2dr3D1 GLU 22 HA 0.01 -0.02 0.36 -0.75 4.29 3.88 2dr3D1 GLU 22 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 2dr3D1 GLU 22 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 2dr3D1 GLU 22 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 2dr3D1 GLU 22 HG3 0.00 0.15 -0.06 -0.04 2.34 2.39 2dr3D1 ARG 23 H 0.01 0.16 0.01 -0.55 8.46 8.08 2dr3D1 ARG 23 HA -0.01 0.37 0.24 -0.75 4.34 4.19 2dr3D1 ARG 23 HB2 -0.01 0.28 0.02 -0.04 1.90 2.15 2dr3D1 ARG 23 HB3 -0.01 -0.12 0.17 -0.04 1.80 1.80 2dr3D1 ARG 23 HG2 -0.00 0.05 0.07 -0.04 1.67 1.75 2dr3D1 ARG 23 HG3 -0.00 -0.05 -0.20 -0.04 1.67 1.39 2dr3D1 ARG 23 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 2dr3D1 ARG 23 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2dr3D1 ASN 24 H -0.02 0.41 -0.36 -0.55 8.53 8.01 2dr3D1 ASN 24 HA -0.06 0.01 0.49 -0.75 4.76 4.44 2dr3D1 ASN 24 HB2 -0.04 0.37 0.04 -0.04 2.88 3.21 2dr3D1 ASN 24 HB3 -0.08 -0.16 -0.21 -0.04 2.79 2.29 2dr3D1 ASN 24 HD21 -0.04 0.46 -0.04 -0.04 7.03 7.37 2dr3D1 ASN 24 HD22 -0.06 -0.16 -0.13 -0.04 7.74 7.35 2dr3D1 VAL 25 H -0.14 0.13 0.21 -0.55 8.24 7.89 2dr3D1 VAL 25 HA -0.30 0.12 0.76 -0.75 4.13 3.96 2dr3D1 VAL 25 HB -0.27 -0.10 0.25 -0.04 2.12 1.95 2dr3D1 VAL 25 HG13 -1.10 -0.02 -0.20 -0.04 0.97 -0.39 2dr3D1 VAL 25 HG23 -0.21 0.04 -0.02 -0.04 0.95 0.72 2dr3D1 VAL 26 H -0.25 0.91 0.23 -0.55 8.24 8.59 2dr3D1 VAL 26 HA -0.18 0.09 0.92 -0.75 4.13 4.21 2dr3D1 VAL 26 HB -0.21 0.05 0.15 -0.04 2.12 2.07 2dr3D1 VAL 26 HG13 -0.16 -0.03 -0.35 -0.04 0.97 0.39 2dr3D1 VAL 26 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.62 2dr3D1 LEU 27 H -0.15 0.89 0.28 -0.55 8.37 8.85 2dr3D1 LEU 27 HA -0.02 0.10 0.80 -0.75 4.35 4.49 2dr3D1 LEU 27 HB2 -0.06 0.01 0.09 -0.04 1.64 1.64 2dr3D1 LEU 27 HB3 -0.12 -0.00 0.26 -0.04 1.64 1.75 2dr3D1 LEU 27 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 2dr3D1 LEU 27 HD13 0.13 -0.00 -0.10 -0.04 0.93 0.92 2dr3D1 LEU 27 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.67 2dr3D1 LEU 28 H -0.04 0.62 0.29 -0.55 8.37 8.69 2dr3D1 LEU 28 HA -0.16 0.33 1.04 -0.75 4.35 4.80 2dr3D1 LEU 28 HB2 -0.21 0.02 -0.01 -0.04 1.64 1.41 2dr3D1 LEU 28 HB3 -0.10 -0.14 0.17 -0.04 1.64 1.52 2dr3D1 LEU 28 HG -0.25 0.02 -0.14 -0.04 1.64 1.23 2dr3D1 LEU 28 HD13 -0.83 0.03 -0.09 -0.04 0.93 -0.01 2dr3D1 LEU 28 HD23 -0.24 -0.04 -0.04 -0.04 0.89 0.52 2dr3D1 SER 29 H -0.04 0.52 0.28 -0.55 8.46 8.67 2dr3D1 SER 29 HA 0.01 0.28 1.32 -0.75 4.49 5.35 2dr3D1 SER 29 HB2 0.07 0.07 0.12 -0.04 3.95 4.17 2dr3D1 SER 29 HB3 0.05 -0.08 -0.09 -0.04 3.93 3.77 2dr3D1 GLY 30 H 0.04 0.46 0.38 -0.55 8.43 8.76 2dr3D1 GLY 30 HA2 0.05 0.06 0.41 -0.51 4.01 4.03 2dr3D1 GLY 30 HA3 0.06 0.24 0.62 -0.51 4.01 4.42 2dr3D1 GLY 31 H 0.04 0.14 0.13 -0.55 8.43 8.20 2dr3D1 GLY 31 HA2 0.02 0.45 0.48 -0.51 4.01 4.44 2dr3D1 GLY 31 HA3 0.03 -0.01 0.31 -0.51 4.01 3.83 2dr3D1 PRO 32 HA 0.04 -0.02 0.58 -0.51 4.44 4.53 2dr3D1 PRO 32 HB2 0.03 0.05 0.02 -0.04 2.28 2.34 2dr3D1 PRO 32 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2dr3D1 PRO 32 HG2 0.02 0.06 0.12 -0.04 2.03 2.20 2dr3D1 PRO 32 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 2dr3D1 PRO 32 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 2dr3D1 PRO 32 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 2dr3D1 GLY 33 H 0.06 0.05 0.17 -0.55 8.43 8.16 2dr3D1 GLY 33 HA2 0.07 -0.02 0.31 -0.51 4.01 3.85 2dr3D1 GLY 33 HA3 0.05 0.17 0.41 -0.51 4.01 4.13 2dr3D1 THR 34 H 0.08 0.07 -0.20 -0.55 8.28 7.69 2dr3D1 THR 34 HA 0.12 0.30 0.64 -0.75 4.39 4.69 2dr3D1 THR 34 HB 0.15 0.02 -0.24 -0.04 4.32 4.22 2dr3D1 THR 34 HG23 0.07 0.02 -0.34 -0.04 1.22 0.92 2dr3D1 GLY 35 H 0.12 -0.07 -0.11 -0.55 8.43 7.82 2dr3D1 GLY 35 HA2 0.15 -0.02 0.19 -0.51 4.01 3.81 2dr3D1 GLY 35 HA3 0.23 0.31 0.57 -0.51 4.01 4.62 2dr3D1 LYS 36 H 0.09 0.07 -0.08 -0.55 8.42 7.95 2dr3D1 LYS 36 HA 0.01 0.19 0.30 -0.75 4.32 4.07 2dr3D1 LYS 36 HB2 0.05 -0.09 0.02 -0.04 1.87 1.81 2dr3D1 LYS 36 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 2dr3D1 LYS 36 HG2 -0.03 0.09 -0.22 -0.04 1.46 1.26 2dr3D1 LYS 36 HG3 0.04 -0.11 -0.12 -0.04 1.46 1.23 2dr3D1 LYS 36 HD2 -0.00 0.14 -0.09 -0.04 1.69 1.70 2dr3D1 LYS 36 HD3 0.02 0.05 -0.19 -0.04 1.68 1.52 2dr3D1 LYS 36 HE2 0.03 -0.16 -0.10 -0.04 2.99 2.72 2dr3D1 LYS 36 HE3 0.02 0.12 -0.09 -0.04 2.99 3.00 2dr3D1 THR 37 H 0.10 0.05 -0.10 -0.55 8.28 7.79 2dr3D1 THR 37 HA 0.17 0.11 0.38 -0.75 4.39 4.29 2dr3D1 THR 37 HB 0.13 -0.02 0.01 -0.04 4.32 4.40 2dr3D1 THR 37 HG23 0.19 0.03 -0.13 -0.04 1.22 1.27 2dr3D1 ILE 38 H 0.12 0.01 -0.30 -0.55 8.25 7.52 2dr3D1 ILE 38 HA 0.07 0.09 0.28 -0.75 4.18 3.87 2dr3D1 ILE 38 HB 0.07 0.05 0.00 -0.04 1.89 1.98 2dr3D1 ILE 38 HG12 -0.12 0.09 -0.06 -0.04 1.49 1.36 2dr3D1 ILE 38 HG13 0.09 -0.17 -0.04 -0.04 1.21 1.05 2dr3D1 ILE 38 HG23 -0.22 0.03 -0.16 -0.04 0.93 0.54 2dr3D1 ILE 38 HD13 0.13 0.02 -0.07 -0.04 0.88 0.93 2dr3D1 PHE 39 H 0.21 0.48 -0.29 -0.55 8.34 8.19 2dr3D1 PHE 39 HA -0.05 0.02 0.40 -0.75 4.62 4.24 2dr3D1 PHE 39 HB2 -0.08 0.11 0.05 -0.04 3.15 3.19 2dr3D1 PHE 39 HB3 -0.04 0.04 0.10 -0.04 3.06 3.12 2dr3D1 PHE 39 HD2 -0.18 0.01 -0.29 -0.04 7.28 6.79 2dr3D1 PHE 39 HE2 -0.20 0.02 -0.13 -0.04 7.38 7.04 2dr3D1 PHE 39 HZ -0.12 0.01 -0.11 -0.04 7.32 7.05 2dr3D1 SER 40 H 0.24 0.56 -0.14 -0.55 8.46 8.56 2dr3D1 SER 40 HA 0.24 0.07 0.38 -0.75 4.49 4.42 2dr3D1 SER 40 HB2 0.21 0.06 0.14 -0.04 3.95 4.31 2dr3D1 SER 40 HB3 0.19 -0.05 -0.03 -0.04 3.93 4.00 2dr3D1 GLN 41 H 0.13 0.44 -0.27 -0.55 8.47 8.22 2dr3D1 GLN 41 HA 0.12 0.04 0.53 -0.75 4.36 4.30 2dr3D1 GLN 41 HB2 0.09 0.10 0.07 -0.04 2.15 2.37 2dr3D1 GLN 41 HB3 0.05 -0.03 0.00 -0.04 2.02 2.00 2dr3D1 GLN 41 HG2 0.14 -0.06 -0.06 -0.04 2.40 2.38 2dr3D1 GLN 41 HG3 0.23 0.36 0.05 -0.04 2.39 2.99 2dr3D1 GLN 41 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.80 2dr3D1 GLN 41 HE22 -0.33 -0.03 -0.08 -0.04 7.69 7.20 2dr3D1 GLN 42 H -0.26 0.51 -0.07 -0.55 8.47 8.11 2dr3D1 GLN 42 HA -1.31 0.04 0.41 -0.75 4.36 2.76 2dr3D1 GLN 42 HB2 -0.34 0.07 0.19 -0.04 2.15 2.03 2dr3D1 GLN 42 HB3 -0.35 0.09 0.12 -0.04 2.02 1.83 2dr3D1 GLN 42 HG2 -0.25 0.02 0.01 -0.04 2.40 2.14 2dr3D1 GLN 42 HG3 -0.34 0.07 0.12 -0.04 2.39 2.19 2dr3D1 GLN 42 HE21 -0.05 0.27 0.18 -0.04 6.97 7.33 2dr3D1 GLN 42 HE22 -0.08 0.03 0.01 -0.04 7.69 7.61 2dr3D1 PHE 43 H -0.03 0.27 -0.48 -0.55 8.34 7.55 2dr3D1 PHE 43 HA -0.20 0.14 0.44 -0.75 4.62 4.24 2dr3D1 PHE 43 HB2 -0.11 -0.02 0.08 -0.04 3.15 3.06 2dr3D1 PHE 43 HB3 -0.03 0.25 0.13 -0.04 3.06 3.37 2dr3D1 PHE 43 HD2 -0.03 -0.04 -0.05 -0.04 7.28 7.11 2dr3D1 PHE 43 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.24 2dr3D1 PHE 43 HZ -0.02 0.08 -0.13 -0.04 7.32 7.20 2dr3D1 LEU 44 H 0.05 0.31 -0.12 -0.55 8.37 8.06 2dr3D1 LEU 44 HA -0.28 0.10 0.41 -0.75 4.35 3.82 2dr3D1 LEU 44 HB2 0.08 0.02 0.09 -0.04 1.64 1.80 2dr3D1 LEU 44 HB3 0.14 -0.04 -0.07 -0.04 1.64 1.63 2dr3D1 LEU 44 HG 0.30 0.17 0.01 -0.04 1.64 2.07 2dr3D1 LEU 44 HD13 0.47 -0.02 -0.24 -0.04 0.93 1.10 2dr3D1 LEU 44 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.75 2dr3D1 TRP 45 H -0.18 0.66 -0.16 -0.55 7.97 7.75 2dr3D1 TRP 45 HA -0.50 -0.02 0.37 -0.75 4.62 3.72 2dr3D1 TRP 45 HB2 -0.85 -0.01 0.05 -0.04 3.23 2.39 2dr3D1 TRP 45 HB3 -0.97 0.09 0.17 -0.04 3.23 2.48 2dr3D1 TRP 45 HD1 -0.44 0.04 -0.11 -0.04 7.22 6.67 2dr3D1 TRP 45 HE1 0.11 0.03 -0.03 -0.04 10.20 10.27 2dr3D1 TRP 45 HE3 -0.36 -0.01 -0.16 -0.04 7.59 7.03 2dr3D1 TRP 45 HZ2 0.15 0.06 0.07 -0.04 7.44 7.68 2dr3D1 TRP 45 HZ3 -0.11 -0.08 -0.89 -0.04 7.13 6.01 2dr3D1 TRP 45 HH2 0.14 0.10 0.05 -0.04 7.19 7.44 2dr3D1 ASN 46 H -0.24 0.75 -0.01 -0.55 8.53 8.48 2dr3D1 ASN 46 HA -0.29 -0.07 0.40 -0.75 4.76 4.05 2dr3D1 ASN 46 HB2 -0.22 0.23 0.11 -0.04 2.88 2.95 2dr3D1 ASN 46 HB3 -0.16 -0.12 -0.06 -0.04 2.79 2.40 2dr3D1 ASN 46 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 2dr3D1 ASN 46 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.63 2dr3D1 GLY 47 H -0.40 0.29 -0.66 -0.55 8.43 7.12 2dr3D1 GLY 47 HA2 -0.30 -0.00 0.35 -0.51 4.01 3.55 2dr3D1 GLY 47 HA3 -0.38 0.05 0.26 -0.51 4.01 3.43 2dr3D1 LEU 48 H -0.51 0.40 -0.29 -0.55 8.37 7.42 2dr3D1 LEU 48 HA -0.30 0.16 0.49 -0.75 4.35 3.95 2dr3D1 LEU 48 HB2 -1.22 0.11 0.23 -0.04 1.64 0.71 2dr3D1 LEU 48 HB3 -1.32 -0.12 0.01 -0.04 1.64 0.16 2dr3D1 LEU 48 HG -0.56 0.35 0.13 -0.04 1.64 1.51 2dr3D1 LEU 48 HD13 -1.33 -0.07 -0.05 -0.04 0.93 -0.57 2dr3D1 LEU 48 HD23 -0.20 0.02 -0.01 -0.04 0.89 0.65 2dr3D1 LYS 49 H -0.61 0.37 0.06 -0.55 8.42 7.69 2dr3D1 LYS 49 HA -0.19 -0.00 0.42 -0.75 4.32 3.79 2dr3D1 LYS 49 HB2 -0.25 0.09 0.13 -0.04 1.87 1.80 2dr3D1 LYS 49 HB3 -0.14 -0.03 0.04 -0.04 1.79 1.61 2dr3D1 LYS 49 HG2 -0.23 -0.04 0.06 -0.04 1.46 1.21 2dr3D1 LYS 49 HG3 -0.69 0.05 0.05 -0.04 1.46 0.83 2dr3D1 LYS 49 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 2dr3D1 LYS 49 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2dr3D1 LYS 49 HE2 0.15 -0.03 0.02 -0.04 2.99 3.09 2dr3D1 LYS 49 HE3 0.48 0.01 -0.01 -0.04 2.99 3.44 2dr3D1 MET 50 H -0.20 0.58 -0.31 -0.55 8.47 7.99 2dr3D1 MET 50 HA -0.09 0.03 0.58 -0.75 4.52 4.28 2dr3D1 MET 50 HB2 -0.11 -0.05 0.07 -0.04 2.15 2.02 2dr3D1 MET 50 HB3 -0.12 0.07 0.01 -0.04 2.03 1.96 2dr3D1 MET 50 HG2 -0.06 -0.02 0.13 -0.04 2.63 2.64 2dr3D1 MET 50 HG3 -0.06 -0.09 0.06 -0.04 2.56 2.44 2dr3D1 MET 50 HE3 -0.04 -0.02 0.05 -0.04 2.10 2.05 2dr3D1 GLY 51 H -0.12 0.60 -0.76 -0.55 8.43 7.60 2dr3D1 GLY 51 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.76 2dr3D1 GLY 51 HA3 -0.05 -0.05 0.28 -0.51 4.01 3.68 2dr3D1 GLU 52 H -0.14 0.69 0.17 -0.55 8.60 8.77 2dr3D1 GLU 52 HA -0.06 0.20 1.05 -0.75 4.29 4.73 2dr3D1 GLU 52 HB2 -0.17 0.12 0.21 -0.04 2.09 2.22 2dr3D1 GLU 52 HB3 -0.12 -0.11 -0.03 -0.04 1.99 1.69 2dr3D1 GLU 52 HG2 -0.06 0.03 -0.03 -0.04 2.34 2.24 2dr3D1 GLU 52 HG3 -0.09 0.13 -0.35 -0.04 2.34 1.98 2dr3D1 PRO 53 HA 0.02 0.31 0.59 -0.51 4.44 4.84 2dr3D1 PRO 53 HB2 -0.01 -0.15 -0.41 -0.04 2.28 1.67 2dr3D1 PRO 53 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2dr3D1 PRO 53 HG2 -0.01 0.43 0.16 -0.04 2.03 2.57 2dr3D1 PRO 53 HG3 -0.00 -0.00 0.09 -0.04 2.03 2.07 2dr3D1 PRO 53 HD2 -0.03 0.06 0.29 -0.04 3.68 3.96 2dr3D1 PRO 53 HD3 -0.03 0.28 0.34 -0.04 3.65 4.19 2dr3D1 GLY 54 H 0.13 0.23 0.34 -0.55 8.43 8.59 2dr3D1 GLY 54 HA2 0.01 0.35 1.14 -0.51 4.01 5.00 2dr3D1 GLY 54 HA3 0.09 -0.04 0.33 -0.51 4.01 3.89 2dr3D1 ILE 55 H 0.02 0.59 0.42 -0.55 8.25 8.73 2dr3D1 ILE 55 HA -0.33 0.36 0.91 -0.75 4.18 4.37 2dr3D1 ILE 55 HB -0.07 -0.01 0.11 -0.04 1.89 1.88 2dr3D1 ILE 55 HG12 -0.25 -0.03 -0.11 -0.04 1.49 1.05 2dr3D1 ILE 55 HG13 -0.13 0.04 -0.46 -0.04 1.21 0.62 2dr3D1 ILE 55 HG23 -0.19 -0.05 -0.29 -0.04 0.93 0.36 2dr3D1 ILE 55 HD13 -0.18 0.04 -0.34 -0.04 0.88 0.36 2dr3D1 TYR 56 H -0.09 0.46 0.29 -0.55 8.29 8.40 2dr3D1 TYR 56 HA 0.06 0.24 1.11 -0.75 4.56 5.22 2dr3D1 TYR 56 HB2 0.23 0.06 -0.07 -0.04 3.06 3.24 2dr3D1 TYR 56 HB3 0.13 -0.05 0.19 -0.04 2.98 3.20 2dr3D1 TYR 56 HD2 0.09 -0.01 -0.27 -0.04 7.15 6.93 2dr3D1 TYR 56 HE2 0.06 -0.06 -0.11 -0.04 6.85 6.70 2dr3D1 VAL 57 H -0.18 0.92 0.35 -0.55 8.24 8.78 2dr3D1 VAL 57 HA -0.05 0.01 0.71 -0.75 4.13 4.04 2dr3D1 VAL 57 HB -0.05 -0.11 0.24 -0.04 2.12 2.16 2dr3D1 VAL 57 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 2dr3D1 VAL 57 HG23 -0.13 0.03 -0.10 -0.04 0.95 0.71 2dr3D1 ALA 58 H 0.08 0.64 0.35 -0.55 8.40 8.92 2dr3D1 ALA 58 HA 0.12 0.18 1.02 -0.75 4.34 4.91 2dr3D1 ALA 58 HB3 0.22 0.02 0.11 -0.04 1.41 1.73 2dr3D1 LEU 59 H 0.07 0.63 0.35 -0.55 8.37 8.88 2dr3D1 LEU 59 HA 0.18 0.27 0.53 -0.75 4.35 4.57 2dr3D1 LEU 59 HB2 0.03 -0.14 -0.01 -0.04 1.64 1.47 2dr3D1 LEU 59 HB3 0.06 0.04 0.12 -0.04 1.64 1.81 2dr3D1 LEU 59 HG 0.14 0.05 -0.25 -0.04 1.64 1.54 2dr3D1 LEU 59 HD13 0.07 -0.01 -0.44 -0.04 0.93 0.51 2dr3D1 LEU 59 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2dr3D1 GLU 60 H 0.09 0.05 0.21 -0.55 8.60 8.40 2dr3D1 GLU 60 HA 0.20 0.30 0.96 -0.75 4.29 5.00 2dr3D1 GLU 60 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.06 2dr3D1 GLU 60 HB3 0.07 0.04 0.07 -0.04 1.99 2.13 2dr3D1 GLU 60 HG2 0.05 0.08 -0.21 -0.04 2.34 2.22 2dr3D1 GLU 60 HG3 0.04 -0.02 -0.13 -0.04 2.34 2.20 2dr3D1 GLU 61 H -0.14 0.09 0.03 -0.55 8.60 8.04 2dr3D1 GLU 61 HA -0.90 0.22 0.68 -0.75 4.29 3.54 2dr3D1 GLU 61 HB2 -0.10 -0.04 -0.10 -0.04 2.09 1.81 2dr3D1 GLU 61 HB3 -0.19 -0.01 -0.03 -0.04 1.99 1.72 2dr3D1 GLU 61 HG2 -0.11 0.13 -0.05 -0.04 2.34 2.26 2dr3D1 GLU 61 HG3 -0.05 -0.08 -0.43 -0.04 2.34 1.74 2dr3D1 HIS 62 H -0.50 0.16 0.10 -0.55 8.41 7.62 2dr3D1 HIS 62 HA -0.03 0.16 0.55 -0.75 4.63 4.56 2dr3D1 HIS 62 HB2 0.14 0.11 0.08 -0.04 3.26 3.56 2dr3D1 HIS 62 HB3 -0.03 -0.13 0.12 -0.04 3.20 3.11 2dr3D1 HIS 62 HD2 0.23 0.04 -0.00 -0.04 6.97 7.19 2dr3D1 HIS 62 HE1 0.03 0.14 0.07 -0.04 7.75 7.95 2dr3D1 PRO 63 HA -0.01 0.08 0.36 -0.51 4.44 4.36 2dr3D1 PRO 63 HB2 -0.01 0.05 0.06 -0.04 2.28 2.33 2dr3D1 PRO 63 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 2dr3D1 PRO 63 HG2 -0.19 0.09 -0.02 -0.04 2.03 1.87 2dr3D1 PRO 63 HG3 -0.07 0.16 -0.04 -0.04 2.03 2.04 2dr3D1 PRO 63 HD2 -1.55 0.11 0.23 -0.04 3.68 2.43 2dr3D1 PRO 63 HD3 -0.32 0.14 0.30 -0.04 3.65 3.73 2dr3D1 VAL 64 H 0.90 0.10 -0.31 -0.55 8.24 8.39 2dr3D1 VAL 64 HA 0.11 0.12 0.39 -0.75 4.13 3.99 2dr3D1 VAL 64 HB -0.01 -0.06 0.06 -0.04 2.12 2.08 2dr3D1 VAL 64 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 2dr3D1 VAL 64 HG23 0.10 0.02 0.04 -0.04 0.95 1.06 2dr3D1 GLN 65 H 0.10 0.08 -0.13 -0.55 8.47 7.98 2dr3D1 GLN 65 HA 0.01 0.10 0.36 -0.75 4.36 4.07 2dr3D1 GLN 65 HB2 -0.05 0.01 0.04 -0.04 2.15 2.12 2dr3D1 GLN 65 HB3 -0.02 0.06 0.02 -0.04 2.02 2.05 2dr3D1 GLN 65 HG2 0.04 -0.12 0.11 -0.04 2.40 2.39 2dr3D1 GLN 65 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.39 2dr3D1 GLN 65 HE21 0.00 0.05 -0.01 -0.04 6.97 6.98 2dr3D1 GLN 65 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 2dr3D1 VAL 66 H -0.00 0.56 -0.26 -0.55 8.24 7.98 2dr3D1 VAL 66 HA -0.05 0.01 0.28 -0.75 4.13 3.62 2dr3D1 VAL 66 HB -0.07 0.12 0.07 -0.04 2.12 2.21 2dr3D1 VAL 66 HG13 -0.42 -0.00 -0.16 -0.04 0.97 0.35 2dr3D1 VAL 66 HG23 -0.05 0.05 -0.24 -0.04 0.95 0.67 2dr3D1 ARG 67 H 0.02 0.64 -0.14 -0.55 8.46 8.43 2dr3D1 ARG 67 HA 0.03 0.00 0.45 -0.75 4.34 4.07 2dr3D1 ARG 67 HB2 0.05 0.15 0.17 -0.04 1.90 2.23 2dr3D1 ARG 67 HB3 0.06 -0.09 0.06 -0.04 1.80 1.80 2dr3D1 ARG 67 HG2 0.11 -0.06 0.03 -0.04 1.67 1.71 2dr3D1 ARG 67 HG3 0.08 0.37 0.10 -0.04 1.67 2.17 2dr3D1 ARG 67 HD2 0.09 0.00 -0.02 -0.04 3.22 3.25 2dr3D1 ARG 67 HD3 0.12 -0.07 -0.04 -0.04 3.22 3.19 2dr3D1 GLN 68 H 0.01 0.48 -0.26 -0.55 8.47 8.16 2dr3D1 GLN 68 HA -0.01 -0.00 0.41 -0.75 4.36 4.01 2dr3D1 GLN 68 HB2 -0.00 0.09 0.20 -0.04 2.15 2.39 2dr3D1 GLN 68 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.99 2dr3D1 GLN 68 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 2dr3D1 GLN 68 HG3 0.01 0.11 0.04 -0.04 2.39 2.51 2dr3D1 GLN 68 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2dr3D1 GLN 68 HE22 -0.01 0.03 0.00 -0.04 7.69 7.66 2dr3D1 ASN 69 H 0.00 0.31 -0.63 -0.55 8.53 7.67 2dr3D1 ASN 69 HA -0.01 0.12 0.80 -0.75 4.76 4.91 2dr3D1 ASN 69 HB2 0.03 0.11 0.14 -0.04 2.88 3.12 2dr3D1 ASN 69 HB3 0.09 -0.08 -0.03 -0.04 2.79 2.73 2dr3D1 ASN 69 HD21 -0.00 -0.07 -0.12 -0.04 7.03 6.79 2dr3D1 ASN 69 HD22 -0.01 0.05 -0.11 -0.04 7.74 7.63 2dr3D1 MET 70 H 0.04 0.50 0.13 -0.55 8.47 8.59 2dr3D1 MET 70 HA 0.27 0.03 0.47 -0.75 4.52 4.55 2dr3D1 MET 70 HB2 0.05 0.02 0.22 -0.04 2.15 2.39 2dr3D1 MET 70 HB3 0.15 0.08 0.06 -0.04 2.03 2.28 2dr3D1 MET 70 HG2 0.23 -0.04 -0.01 -0.04 2.63 2.77 2dr3D1 MET 70 HG3 0.03 0.05 0.03 -0.04 2.56 2.63 2dr3D1 MET 70 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 2dr3D1 ALA 71 H -0.03 0.45 -0.14 -0.55 8.40 8.13 2dr3D1 ALA 71 HA -0.14 -0.00 0.13 -0.75 4.34 3.57 2dr3D1 ALA 71 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 2dr3D1 GLN 72 H -0.14 0.22 -0.55 -0.55 8.47 7.45 2dr3D1 GLN 72 HA -0.25 0.02 0.34 -0.75 4.36 3.71 2dr3D1 GLN 72 HB2 -0.18 0.09 0.16 -0.04 2.15 2.18 2dr3D1 GLN 72 HB3 -0.32 0.18 0.07 -0.04 2.02 1.90 2dr3D1 GLN 72 HG2 -0.49 0.00 0.08 -0.04 2.40 1.94 2dr3D1 GLN 72 HG3 -0.26 -0.03 0.12 -0.04 2.39 2.18 2dr3D1 GLN 72 HE21 -0.10 -0.05 0.02 -0.04 6.97 6.80 2dr3D1 GLN 72 HE22 -0.14 -0.01 0.04 -0.04 7.69 7.54 2dr3D1 PHE 73 H -0.38 0.31 -0.88 -0.55 8.34 6.84 2dr3D1 PHE 73 HA -0.62 0.32 0.86 -0.75 4.62 4.43 2dr3D1 PHE 73 HB2 -1.37 0.05 0.05 -0.04 3.15 1.85 2dr3D1 PHE 73 HB3 -2.67 -0.02 0.03 -0.04 3.06 0.35 2dr3D1 PHE 73 HD2 -0.39 0.09 -0.23 -0.04 7.28 6.71 2dr3D1 PHE 73 HE2 -0.08 0.14 -0.01 -0.04 7.38 7.39 2dr3D1 PHE 73 HZ -0.03 -0.08 -0.08 -0.04 7.32 7.09 2dr3D1 GLY 74 H -0.42 0.59 -0.12 -0.55 8.43 7.94 2dr3D1 GLY 74 HA2 -0.25 -0.02 0.32 -0.51 4.01 3.55 2dr3D1 GLY 74 HA3 -0.35 0.11 0.63 -0.51 4.01 3.88 2dr3D1 TRP 75 H -0.56 0.43 -0.09 -0.55 7.97 7.20 2dr3D1 TRP 75 HA -2.27 0.19 0.87 -0.75 4.62 2.65 2dr3D1 TRP 75 HB2 -0.66 -0.06 0.05 -0.04 3.23 2.52 2dr3D1 TRP 75 HB3 -1.88 -0.04 -0.08 -0.04 3.23 1.19 2dr3D1 TRP 75 HD1 -1.61 0.10 -0.29 -0.04 7.22 5.38 2dr3D1 TRP 75 HE1 -0.25 0.05 -0.01 -0.04 10.20 9.95 2dr3D1 TRP 75 HE3 -0.22 -0.11 -0.02 -0.04 7.59 7.20 2dr3D1 TRP 75 HZ2 -0.17 0.19 0.06 -0.04 7.44 7.48 2dr3D1 TRP 75 HZ3 -0.39 -0.10 -0.04 -0.04 7.13 6.56 2dr3D1 TRP 75 HH2 -0.47 -0.12 -0.01 -0.04 7.19 6.54 2dr3D1 ASP 76 H -0.02 0.31 -0.02 -0.55 8.40 8.12 2dr3D1 ASP 76 HA 0.07 0.09 0.77 -0.75 4.63 4.80 2dr3D1 ASP 76 HB2 0.07 0.06 0.00 -0.04 2.71 2.80 2dr3D1 ASP 76 HB3 0.24 0.06 0.16 -0.04 2.70 3.11 2dr3D1 VAL 77 H 0.15 0.21 0.10 -0.55 8.24 8.15 2dr3D1 VAL 77 HA 0.30 0.22 0.59 -0.75 4.13 4.50 2dr3D1 VAL 77 HB -0.39 0.01 0.04 -0.04 2.12 1.73 2dr3D1 VAL 77 HG13 -0.27 0.04 -0.16 -0.04 0.97 0.54 2dr3D1 VAL 77 HG23 0.11 0.01 -0.07 -0.04 0.95 0.95 2dr3D1 LYS 78 H 0.17 0.07 -0.24 -0.55 8.42 7.87 2dr3D1 LYS 78 HA 0.15 0.04 0.35 -0.75 4.32 4.10 2dr3D1 LYS 78 HB2 0.11 0.05 0.07 -0.04 1.87 2.06 2dr3D1 LYS 78 HB3 0.09 0.04 -0.03 -0.04 1.79 1.85 2dr3D1 LYS 78 HG2 0.09 0.01 0.02 -0.04 1.46 1.53 2dr3D1 LYS 78 HG3 0.10 -0.09 0.04 -0.04 1.46 1.47 2dr3D1 LYS 78 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.69 2dr3D1 LYS 78 HD3 0.06 0.03 -0.00 -0.04 1.68 1.73 2dr3D1 LYS 78 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2dr3D1 LYS 78 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2dr3D1 PRO 79 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2dr3D1 PRO 79 HB2 -0.21 0.08 -0.03 -0.04 2.28 2.09 2dr3D1 PRO 79 HB3 -0.10 0.06 0.06 -0.04 2.02 2.00 2dr3D1 PRO 79 HG2 0.09 0.11 0.03 -0.04 2.03 2.22 2dr3D1 PRO 79 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2dr3D1 PRO 79 HD2 0.26 0.30 -0.18 -0.04 3.68 4.01 2dr3D1 PRO 79 HD3 0.13 -0.00 0.03 -0.04 3.65 3.77 2dr3D1 TYR 80 H 0.31 0.18 -0.48 -0.55 8.29 7.75 2dr3D1 TYR 80 HA 0.02 0.10 0.57 -0.75 4.56 4.50 2dr3D1 TYR 80 HB2 0.01 0.07 0.04 -0.04 3.06 3.15 2dr3D1 TYR 80 HB3 0.07 -0.00 -0.16 -0.04 2.98 2.85 2dr3D1 TYR 80 HD2 -0.06 -0.00 -0.03 -0.04 7.15 7.01 2dr3D1 TYR 80 HE2 -0.21 0.08 -0.06 -0.04 6.85 6.62 2dr3D1 GLU 81 H 0.27 0.52 0.02 -0.55 8.60 8.87 2dr3D1 GLU 81 HA 0.23 0.34 0.49 -0.75 4.29 4.60 2dr3D1 GLU 81 HB2 0.16 0.05 0.06 -0.04 2.09 2.31 2dr3D1 GLU 81 HB3 0.15 -0.06 0.10 -0.04 1.99 2.14 2dr3D1 GLU 81 HG2 0.59 -0.01 -0.09 -0.04 2.34 2.79 2dr3D1 GLU 81 HG3 0.32 0.39 -0.00 -0.04 2.34 3.01 2dr3D1 GLU 82 H 0.10 0.24 -0.49 -0.55 8.60 7.91 2dr3D1 GLU 82 HA 0.05 0.08 0.60 -0.75 4.29 4.28 2dr3D1 GLU 82 HB2 0.03 0.13 0.14 -0.04 2.09 2.35 2dr3D1 GLU 82 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2dr3D1 GLU 82 HG2 0.07 -0.04 -0.05 -0.04 2.34 2.28 2dr3D1 GLU 82 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.26 2dr3D1 LYS 83 H 0.01 0.33 0.03 -0.55 8.42 8.24 2dr3D1 LYS 83 HA 0.00 0.05 0.42 -0.75 4.32 4.04 2dr3D1 LYS 83 HB2 -0.03 -0.02 0.17 -0.04 1.87 1.94 2dr3D1 LYS 83 HB3 -0.02 0.02 0.13 -0.04 1.79 1.89 2dr3D1 LYS 83 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 2dr3D1 LYS 83 HG3 -0.08 0.08 0.12 -0.04 1.46 1.53 2dr3D1 LYS 83 HD2 -0.11 -0.05 0.02 -0.04 1.69 1.51 2dr3D1 LYS 83 HD3 -0.20 -0.01 -0.00 -0.04 1.68 1.42 2dr3D1 LYS 83 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 2dr3D1 LYS 83 HE3 -0.05 0.03 0.03 -0.04 2.99 2.96 2dr3D1 GLY 84 H 0.08 0.11 -0.96 -0.55 8.43 7.10 2dr3D1 GLY 84 HA2 0.07 0.05 0.25 -0.51 4.01 3.87 2dr3D1 GLY 84 HA3 0.05 0.13 0.47 -0.51 4.01 4.14 2dr3D1 MET 85 H 0.12 0.28 -0.18 -0.55 8.47 8.14 2dr3D1 MET 85 HA 0.07 0.14 0.54 -0.75 4.52 4.52 2dr3D1 MET 85 HB2 0.29 -0.09 -0.01 -0.04 2.15 2.29 2dr3D1 MET 85 HB3 0.14 0.03 0.04 -0.04 2.03 2.20 2dr3D1 MET 85 HG2 0.04 0.08 -0.08 -0.04 2.63 2.63 2dr3D1 MET 85 HG3 0.04 -0.04 -0.16 -0.04 2.56 2.36 2dr3D1 MET 85 HE3 -0.01 0.02 -0.00 -0.04 2.10 2.06 2dr3D1 PHE 86 H 0.20 0.24 -0.34 -0.55 8.34 7.88 2dr3D1 PHE 86 HA 0.01 0.28 0.74 -0.75 4.62 4.89 2dr3D1 PHE 86 HB2 -0.01 0.09 -0.23 -0.04 3.15 2.96 2dr3D1 PHE 86 HB3 0.11 -0.15 -0.27 -0.04 3.06 2.71 2dr3D1 PHE 86 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.16 2dr3D1 PHE 86 HE2 0.06 -0.08 -0.21 -0.04 7.38 7.11 2dr3D1 PHE 86 HZ 0.05 -0.09 -0.11 -0.04 7.32 7.12 2dr3D1 ALA 87 H -0.78 0.66 0.34 -0.55 8.40 8.06 2dr3D1 ALA 87 HA -0.22 0.15 0.94 -0.75 4.34 4.45 2dr3D1 ALA 87 HB3 -0.22 0.02 -0.07 -0.04 1.41 1.11 2dr3D1 MET 88 H -0.06 0.24 0.19 -0.55 8.47 8.30 2dr3D1 MET 88 HA -0.12 0.12 1.02 -0.75 4.52 4.78 2dr3D1 MET 88 HB2 -0.00 0.02 -0.11 -0.04 2.15 2.01 2dr3D1 MET 88 HB3 0.02 -0.06 0.09 -0.04 2.03 2.04 2dr3D1 MET 88 HG2 0.06 -0.01 -0.02 -0.04 2.63 2.62 2dr3D1 MET 88 HG3 0.16 0.17 0.21 -0.04 2.56 3.05 2dr3D1 MET 88 HE3 0.16 0.01 -0.07 -0.04 2.10 2.15 2dr3D1 VAL 89 H -0.03 0.48 0.21 -0.55 8.24 8.36 2dr3D1 VAL 89 HA 0.00 0.25 0.92 -0.75 4.13 4.55 2dr3D1 VAL 89 HB -0.14 -0.11 0.05 -0.04 2.12 1.88 2dr3D1 VAL 89 HG13 -0.19 -0.01 -0.34 -0.04 0.97 0.39 2dr3D1 VAL 89 HG23 -0.26 0.02 -0.23 -0.04 0.95 0.44 2dr3D1 ASP 90 H -0.03 0.70 0.26 -0.55 8.40 8.78 2dr3D1 ASP 90 HA -0.03 0.15 1.02 -0.75 4.63 5.01 2dr3D1 ASP 90 HB2 -0.13 0.03 0.15 -0.04 2.71 2.71 2dr3D1 ASP 90 HB3 -0.06 0.11 0.36 -0.04 2.70 3.06 2dr3D1 ALA 91 H 0.06 0.68 0.20 -0.55 8.40 8.79 2dr3D1 ALA 91 HA 0.04 0.16 0.76 -0.75 4.34 4.55 2dr3D1 ALA 91 HB3 0.12 0.00 -0.10 -0.04 1.41 1.39 2dr3D1 PHE 92 H 0.15 -0.06 -0.11 -0.55 8.34 7.77 2dr3D1 PHE 92 HA 0.02 0.30 0.76 -0.75 4.62 4.95 2dr3D1 PHE 92 HB2 0.03 0.05 -0.36 -0.04 3.15 2.82 2dr3D1 PHE 92 HB3 -0.03 -0.13 -0.00 -0.04 3.06 2.86 2dr3D1 PHE 92 HD2 0.08 0.05 -0.37 -0.04 7.28 7.00 2dr3D1 PHE 92 HE2 0.09 0.06 -0.16 -0.04 7.38 7.34 2dr3D1 PHE 92 HZ 0.06 0.04 -0.10 -0.04 7.32 7.29 2dr3D1 THR 93 H 0.10 0.03 -0.00 -0.55 8.28 7.86 2dr3D1 THR 93 HA -0.33 0.07 0.25 -0.75 4.39 3.62 2dr3D1 THR 93 HB 0.03 0.01 0.01 -0.04 4.32 4.33 2dr3D1 THR 93 HG23 0.03 0.08 -0.25 -0.04 1.22 1.04 2dr3D1 ALA 94 H -0.02 0.07 -0.26 -0.55 8.40 7.64 2dr3D1 ALA 94 HA -0.01 0.35 0.45 -0.75 4.34 4.39 2dr3D1 ALA 94 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.35 2dr3D1 GLY 95 H -0.11 0.31 -0.69 -0.55 8.43 7.39 2dr3D1 GLY 95 HA2 -0.04 0.02 0.46 -0.51 4.01 3.94 2dr3D1 GLY 95 HA3 -0.08 0.06 0.28 -0.51 4.01 3.76 2dr3D1 ILE 96 H -0.19 0.56 -0.22 -0.55 8.25 7.85 2dr3D1 ILE 96 HA -0.08 0.15 0.82 -0.75 4.18 4.32 2dr3D1 ILE 96 HB -0.09 -0.05 0.18 -0.04 1.89 1.88 2dr3D1 ILE 96 HG12 -0.57 0.10 -0.04 -0.04 1.49 0.93 2dr3D1 ILE 96 HG13 -0.23 0.00 -0.01 -0.04 1.21 0.92 2dr3D1 ILE 96 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.55 2dr3D1 ILE 96 HD13 -0.29 -0.04 -0.06 -0.04 0.88 0.45 2dr3D1 GLY 97 H -0.05 0.29 -0.10 -0.55 8.43 8.02 2dr3D1 GLY 97 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 2dr3D1 GLY 97 HA3 -0.03 0.12 0.83 -0.51 4.01 4.42 2dr3D1 LYS 98 H 0.00 0.13 0.09 -0.55 8.42 8.09 2dr3D1 LYS 98 HA 0.03 0.24 0.79 -0.75 4.32 4.64 2dr3D1 LYS 98 HB2 0.01 -0.02 0.09 -0.04 1.87 1.90 2dr3D1 LYS 98 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 2dr3D1 LYS 98 HG2 0.02 0.12 -0.07 -0.04 1.46 1.49 2dr3D1 LYS 98 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 2dr3D1 LYS 98 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 2dr3D1 LYS 98 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2dr3D1 LYS 98 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 2dr3D1 LYS 98 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2dr3D1 SER 99 H 0.02 0.08 -0.24 -0.55 8.46 7.77 2dr3D1 SER 99 HA 0.03 0.05 0.45 -0.75 4.49 4.26 2dr3D1 SER 99 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.92 2dr3D1 SER 99 HB3 0.04 0.09 0.04 -0.04 3.93 4.05 2dr3D1 LYS 100 H 0.04 0.07 0.17 -0.55 8.42 8.15 2dr3D1 LYS 100 HA 0.09 0.17 0.65 -0.75 4.32 4.47 2dr3D1 LYS 100 HB2 0.06 0.02 0.10 -0.04 1.87 2.01 2dr3D1 LYS 100 HB3 0.05 0.04 0.08 -0.04 1.79 1.92 2dr3D1 LYS 100 HG2 0.03 -0.03 0.09 -0.04 1.46 1.52 2dr3D1 LYS 100 HG3 0.04 -0.01 -0.11 -0.04 1.46 1.34 2dr3D1 LYS 100 HD2 0.03 0.00 -0.06 -0.04 1.69 1.63 2dr3D1 LYS 100 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 2dr3D1 LYS 100 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 2dr3D1 LYS 100 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2dr3D1 GLU 101 H 0.12 0.34 0.20 -0.55 8.60 8.72 2dr3D1 GLU 101 HA 0.10 0.06 0.34 -0.75 4.29 4.04 2dr3D1 GLU 101 HB2 0.11 0.25 -0.17 -0.04 2.09 2.24 2dr3D1 GLU 101 HB3 0.18 -0.02 -0.20 -0.04 1.99 1.91 2dr3D1 GLU 101 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 2dr3D1 GLU 101 HG3 0.16 -0.35 0.21 -0.04 2.34 2.31 2dr3D1 TYR 102 H 0.22 0.16 0.14 -0.55 8.29 8.25 2dr3D1 TYR 102 HA 0.05 0.20 0.93 -0.75 4.56 4.98 2dr3D1 TYR 102 HB2 0.03 0.02 -0.01 -0.04 3.06 3.06 2dr3D1 TYR 102 HB3 0.05 -0.02 0.11 -0.04 2.98 3.08 2dr3D1 TYR 102 HD2 0.02 0.01 0.03 -0.04 7.15 7.17 2dr3D1 TYR 102 HE2 0.00 0.04 -0.04 -0.04 6.85 6.81 2dr3D1 GLU 103 H -0.02 0.28 -0.00 -0.55 8.60 8.31 2dr3D1 GLU 103 HA -0.37 0.00 0.42 -0.75 4.29 3.59 2dr3D1 GLU 103 HB2 0.02 0.13 -0.32 -0.04 2.09 1.88 2dr3D1 GLU 103 HB3 -0.05 0.02 -0.12 -0.04 1.99 1.80 2dr3D1 GLU 103 HG2 -0.09 -0.08 0.04 -0.04 2.34 2.16 2dr3D1 GLU 103 HG3 -0.07 0.02 0.05 -0.04 2.34 2.30 2dr3D1 LYS 104 H -0.32 0.15 0.14 -0.55 8.42 7.84 2dr3D1 LYS 104 HA -0.20 0.06 0.41 -0.75 4.32 3.84 2dr3D1 LYS 104 HB2 -0.27 -0.01 0.18 -0.04 1.87 1.73 2dr3D1 LYS 104 HB3 -0.52 0.00 0.14 -0.04 1.79 1.38 2dr3D1 LYS 104 HG2 -0.93 0.01 -0.07 -0.04 1.46 0.43 2dr3D1 LYS 104 HG3 -0.29 -0.01 0.09 -0.04 1.46 1.21 2dr3D1 LYS 104 HD2 -0.18 0.00 0.05 -0.04 1.69 1.52 2dr3D1 LYS 104 HD3 -0.46 0.02 0.01 -0.04 1.68 1.21 2dr3D1 LYS 104 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.83 2dr3D1 LYS 104 HE3 -0.05 0.09 0.02 -0.04 2.99 3.01 2dr3D1 TYR 105 H -0.10 0.09 -0.12 -0.55 8.29 7.61 2dr3D1 TYR 105 HA -0.07 0.22 0.97 -0.75 4.56 4.92 2dr3D1 TYR 105 HB2 -0.11 0.06 0.20 -0.04 3.06 3.18 2dr3D1 TYR 105 HB3 -0.11 -0.02 -0.04 -0.04 2.98 2.76 2dr3D1 TYR 105 HD2 -0.08 0.02 0.00 -0.04 7.15 7.04 2dr3D1 TYR 105 HE2 -0.06 0.05 -0.08 -0.04 6.85 6.71 2dr3D1 ILE 106 H -0.04 0.31 0.15 -0.55 8.25 8.13 2dr3D1 ILE 106 HA -0.09 0.13 1.01 -0.75 4.18 4.48 2dr3D1 ILE 106 HB -0.20 0.03 -0.01 -0.04 1.89 1.67 2dr3D1 ILE 106 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.31 2dr3D1 ILE 106 HG13 -0.05 0.10 -0.59 -0.04 1.21 0.62 2dr3D1 ILE 106 HG23 -0.32 -0.02 -0.28 -0.04 0.93 0.27 2dr3D1 ILE 106 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 2dr3D1 VAL 107 H -0.11 0.64 0.21 -0.55 8.24 8.43 2dr3D1 VAL 107 HA -0.10 0.11 0.79 -0.75 4.13 4.19 2dr3D1 VAL 107 HB 0.02 -0.00 0.09 -0.04 2.12 2.18 2dr3D1 VAL 107 HG13 0.10 -0.02 -0.21 -0.04 0.97 0.80 2dr3D1 VAL 107 HG23 -0.16 0.01 -0.20 -0.04 0.95 0.56 2dr3D1 HIS 108 H -0.03 0.17 0.09 -0.55 8.41 8.10 2dr3D1 HIS 108 HA 0.02 0.14 0.56 -0.75 4.63 4.60 2dr3D1 HIS 108 HB2 0.02 -0.04 0.08 -0.04 3.26 3.29 2dr3D1 HIS 108 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 2dr3D1 HIS 108 HD2 0.03 0.04 -0.08 -0.04 6.97 6.91 2dr3D1 HIS 108 HE1 0.02 0.04 0.01 -0.04 7.75 7.77 2dr3D1 ASP 109 H 0.10 0.08 -0.03 -0.55 8.40 8.00 2dr3D1 ASP 109 HA 0.06 0.27 0.98 -0.75 4.63 5.19 2dr3D1 ASP 109 HB2 0.06 0.09 -0.10 -0.04 2.71 2.72 2dr3D1 ASP 109 HB3 0.06 -0.06 0.12 -0.04 2.70 2.78 2dr3D1 LEU 110 H 0.03 0.28 0.04 -0.55 8.37 8.17 2dr3D1 LEU 110 HA 0.04 0.23 0.82 -0.75 4.35 4.69 2dr3D1 LEU 110 HB2 0.01 0.07 -0.03 -0.04 1.64 1.64 2dr3D1 LEU 110 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 2dr3D1 LEU 110 HG 0.06 -0.06 -0.37 -0.04 1.64 1.23 2dr3D1 LEU 110 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 2dr3D1 LEU 110 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 2dr3D1 THR 111 H 0.02 0.01 -0.16 -0.55 8.28 7.61 2dr3D1 THR 111 HA 0.00 0.13 0.43 -0.75 4.39 4.20 2dr3D1 THR 111 HB 0.02 -0.08 0.07 -0.04 4.32 4.28 2dr3D1 THR 111 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 2dr3D1 ASP 112 H 0.02 0.07 -0.09 -0.55 8.40 7.85 2dr3D1 ASP 112 HA 0.00 0.26 0.78 -0.75 4.63 4.91 2dr3D1 ASP 112 HB2 0.02 -0.02 0.04 -0.04 2.71 2.71 2dr3D1 ASP 112 HB3 0.02 -0.18 0.07 -0.04 2.70 2.57 2dr3D1 ILE 113 H 0.00 0.23 0.11 -0.55 8.25 8.04 2dr3D1 ILE 113 HA 0.01 0.18 0.64 -0.75 4.18 4.25 2dr3D1 ILE 113 HB -0.03 0.03 0.05 -0.04 1.89 1.91 2dr3D1 ILE 113 HG12 -0.14 0.02 -0.03 -0.04 1.49 1.30 2dr3D1 ILE 113 HG13 -0.25 0.04 -0.07 -0.04 1.21 0.88 2dr3D1 ILE 113 HG23 -0.10 0.00 0.05 -0.04 0.93 0.84 2dr3D1 ILE 113 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.58 2dr3D1 ARG 114 H 0.04 0.05 -0.28 -0.55 8.46 7.73 2dr3D1 ARG 114 HA 0.05 0.14 0.36 -0.75 4.34 4.14 2dr3D1 ARG 114 HB2 0.04 -0.04 0.06 -0.04 1.90 1.93 2dr3D1 ARG 114 HB3 0.04 0.09 0.01 -0.04 1.80 1.90 2dr3D1 ARG 114 HG2 0.03 -0.01 0.02 -0.04 1.67 1.66 2dr3D1 ARG 114 HG3 0.03 -0.04 0.04 -0.04 1.67 1.65 2dr3D1 ARG 114 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2dr3D1 ARG 114 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 2dr3D1 GLU 115 H 0.07 0.16 -0.10 -0.55 8.60 8.18 2dr3D1 GLU 115 HA 0.05 0.11 0.43 -0.75 4.29 4.13 2dr3D1 GLU 115 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 2dr3D1 GLU 115 HB3 0.08 0.12 0.12 -0.04 1.99 2.27 2dr3D1 GLU 115 HG2 0.04 -0.00 -0.17 -0.04 2.34 2.17 2dr3D1 GLU 115 HG3 0.06 0.06 0.09 -0.04 2.34 2.51 2dr3D1 PHE 116 H 0.20 0.11 -0.35 -0.55 8.34 7.75 2dr3D1 PHE 116 HA -0.02 0.00 0.28 -0.75 4.62 4.12 2dr3D1 PHE 116 HB2 -0.02 0.03 0.08 -0.04 3.15 3.20 2dr3D1 PHE 116 HB3 -0.02 0.21 0.10 -0.04 3.06 3.31 2dr3D1 PHE 116 HD2 -0.04 0.04 -0.19 -0.04 7.28 7.05 2dr3D1 PHE 116 HE2 -0.08 0.01 -0.14 -0.04 7.38 7.13 2dr3D1 PHE 116 HZ -0.13 -0.05 -0.13 -0.04 7.32 6.97 2dr3D1 ILE 117 H 0.21 0.52 -0.20 -0.55 8.25 8.23 2dr3D1 ILE 117 HA 0.09 0.03 0.37 -0.75 4.18 3.92 2dr3D1 ILE 117 HB 0.08 0.10 0.13 -0.04 1.89 2.16 2dr3D1 ILE 117 HG12 0.15 -0.00 -0.04 -0.04 1.49 1.55 2dr3D1 ILE 117 HG13 0.21 0.01 0.02 -0.04 1.21 1.40 2dr3D1 ILE 117 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2dr3D1 ILE 117 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 2dr3D1 GLU 118 H 0.05 0.45 -0.13 -0.55 8.60 8.42 2dr3D1 GLU 118 HA 0.01 0.03 0.36 -0.75 4.29 3.94 2dr3D1 GLU 118 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 2dr3D1 GLU 118 HB3 0.03 0.10 0.29 -0.04 1.99 2.36 2dr3D1 GLU 118 HG2 0.02 0.01 -0.13 -0.04 2.34 2.21 2dr3D1 GLU 118 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2dr3D1 VAL 119 H -0.03 0.74 -0.04 -0.55 8.24 8.37 2dr3D1 VAL 119 HA -0.01 0.02 0.35 -0.75 4.13 3.74 2dr3D1 VAL 119 HB -0.17 0.08 -0.01 -0.04 2.12 1.98 2dr3D1 VAL 119 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 2dr3D1 VAL 119 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.93 2dr3D1 LEU 120 H -0.17 0.53 -0.28 -0.55 8.37 7.91 2dr3D1 LEU 120 HA -0.25 -0.05 0.36 -0.75 4.35 3.66 2dr3D1 LEU 120 HB2 -0.36 -0.01 0.03 -0.04 1.64 1.26 2dr3D1 LEU 120 HB3 -0.09 0.08 0.15 -0.04 1.64 1.74 2dr3D1 LEU 120 HG -0.06 0.07 -0.27 -0.04 1.64 1.34 2dr3D1 LEU 120 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.59 2dr3D1 LEU 120 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.77 2dr3D1 ARG 121 H -0.05 0.89 0.01 -0.55 8.46 8.76 2dr3D1 ARG 121 HA -0.04 0.06 0.36 -0.75 4.34 3.97 2dr3D1 ARG 121 HB2 -0.01 0.04 0.07 -0.04 1.90 1.96 2dr3D1 ARG 121 HB3 -0.01 0.00 0.03 -0.04 1.80 1.79 2dr3D1 ARG 121 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.54 2dr3D1 ARG 121 HG3 -0.00 0.58 -0.03 -0.04 1.67 2.18 2dr3D1 ARG 121 HD2 0.02 -0.11 -0.14 -0.04 3.22 2.96 2dr3D1 ARG 121 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 2dr3D1 GLN 122 H -0.04 0.45 -0.24 -0.55 8.47 8.09 2dr3D1 GLN 122 HA 0.01 0.04 0.41 -0.75 4.36 4.07 2dr3D1 GLN 122 HB2 0.03 0.03 0.11 -0.04 2.15 2.28 2dr3D1 GLN 122 HB3 0.03 0.12 0.16 -0.04 2.02 2.29 2dr3D1 GLN 122 HG2 0.12 -0.04 -0.00 -0.04 2.40 2.43 2dr3D1 GLN 122 HG3 0.16 -0.01 -0.11 -0.04 2.39 2.39 2dr3D1 GLN 122 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 2dr3D1 GLN 122 HE22 0.06 -0.02 0.07 -0.04 7.69 7.77 2dr3D1 ALA 123 H -0.20 0.53 -0.15 -0.55 8.40 8.03 2dr3D1 ALA 123 HA -0.62 -0.01 0.38 -0.75 4.34 3.34 2dr3D1 ALA 123 HB3 -0.69 -0.01 0.01 -0.04 1.41 0.67 2dr3D1 ILE 124 H -0.14 0.50 -0.28 -0.55 8.25 7.79 2dr3D1 ILE 124 HA -0.10 -0.05 0.36 -0.75 4.18 3.63 2dr3D1 ILE 124 HB -0.05 0.12 0.09 -0.04 1.89 2.00 2dr3D1 ILE 124 HG12 -0.07 -0.10 -0.11 -0.04 1.49 1.17 2dr3D1 ILE 124 HG13 -0.10 0.38 -0.01 -0.04 1.21 1.45 2dr3D1 ILE 124 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.79 2dr3D1 ILE 124 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.62 2dr3D1 ARG 125 H -0.05 0.21 -0.44 -0.55 8.46 7.63 2dr3D1 ARG 125 HA -0.01 0.09 0.42 -0.75 4.34 4.09 2dr3D1 ARG 125 HB2 -0.00 0.08 0.26 -0.04 1.90 2.20 2dr3D1 ARG 125 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.69 2dr3D1 ARG 125 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 2dr3D1 ARG 125 HG3 -0.01 0.06 0.02 -0.04 1.67 1.70 2dr3D1 ARG 125 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 2dr3D1 ARG 125 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 2dr3D1 ASP 126 H 0.02 0.38 0.05 -0.55 8.40 8.30 2dr3D1 ASP 126 HA 0.04 -0.04 0.35 -0.75 4.63 4.23 2dr3D1 ASP 126 HB2 0.15 -0.01 0.05 -0.04 2.71 2.86 2dr3D1 ASP 126 HB3 0.11 -0.06 0.05 -0.04 2.70 2.76 2dr3D1 ILE 127 H -0.01 0.12 -0.47 -0.55 8.25 7.34 2dr3D1 ILE 127 HA 0.02 0.22 0.81 -0.75 4.18 4.47 2dr3D1 ILE 127 HB 0.01 0.10 0.15 -0.04 1.89 2.12 2dr3D1 ILE 127 HG12 -0.08 0.23 -0.07 -0.04 1.49 1.53 2dr3D1 ILE 127 HG13 -0.04 -0.12 -0.25 -0.04 1.21 0.76 2dr3D1 ILE 127 HG23 0.03 -0.07 -0.21 -0.04 0.93 0.65 2dr3D1 ILE 127 HD13 -0.08 -0.05 -0.35 -0.04 0.88 0.36 2dr3D1 ASN 128 H 0.00 0.13 0.01 -0.55 8.53 8.12 2dr3D1 ASN 128 HA -0.01 0.31 0.92 -0.75 4.76 5.23 2dr3D1 ASN 128 HB2 -0.01 -0.03 0.20 -0.04 2.88 3.01 2dr3D1 ASN 128 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 2dr3D1 ASN 128 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 2dr3D1 ASN 128 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 2dr3D1 ALA 129 H -0.03 0.32 -0.46 -0.55 8.40 7.68 2dr3D1 ALA 129 HA -0.03 -0.01 0.15 -0.75 4.34 3.70 2dr3D1 ALA 129 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.29 2dr3D1 LYS 130 H -0.02 0.72 0.46 -0.55 8.42 9.02 2dr3D1 LYS 130 HA -0.01 0.23 0.90 -0.75 4.32 4.69 2dr3D1 LYS 130 HB2 -0.04 -0.01 0.20 -0.04 1.87 1.97 2dr3D1 LYS 130 HB3 -0.03 -0.10 0.16 -0.04 1.79 1.78 2dr3D1 LYS 130 HG2 -0.02 0.45 0.08 -0.04 1.46 1.93 2dr3D1 LYS 130 HG3 -0.02 -0.10 0.11 -0.04 1.46 1.41 2dr3D1 LYS 130 HD2 -0.01 -0.07 0.10 -0.04 1.69 1.67 2dr3D1 LYS 130 HD3 -0.01 0.24 0.01 -0.04 1.68 1.88 2dr3D1 LYS 130 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.90 2dr3D1 LYS 130 HE3 -0.01 -0.12 0.03 -0.04 2.99 2.85 2dr3D1 ARG 131 H -0.02 0.46 0.37 -0.55 8.46 8.72 2dr3D1 ARG 131 HA 0.10 0.35 1.07 -0.75 4.34 5.11 2dr3D1 ARG 131 HB2 -0.13 -0.05 -0.00 -0.04 1.90 1.67 2dr3D1 ARG 131 HB3 -0.13 -0.04 -0.02 -0.04 1.80 1.57 2dr3D1 ARG 131 HG2 -0.08 0.07 -0.12 -0.04 1.67 1.51 2dr3D1 ARG 131 HG3 -0.15 -0.01 -0.29 -0.04 1.67 1.18 2dr3D1 ARG 131 HD2 -0.56 -0.02 -0.05 -0.04 3.22 2.55 2dr3D1 ARG 131 HD3 -1.51 -0.04 -0.12 -0.04 3.22 1.51 2dr3D1 VAL 132 H 0.20 0.60 0.31 -0.55 8.24 8.79 2dr3D1 VAL 132 HA 0.08 0.16 1.05 -0.75 4.13 4.67 2dr3D1 VAL 132 HB 0.10 -0.03 -0.14 -0.04 2.12 2.01 2dr3D1 VAL 132 HG13 0.06 -0.04 -0.18 -0.04 0.97 0.77 2dr3D1 VAL 132 HG23 0.02 0.02 -0.37 -0.04 0.95 0.58 2dr3D1 VAL 133 H 0.05 0.50 0.32 -0.55 8.24 8.57 2dr3D1 VAL 133 HA 0.09 0.23 1.01 -0.75 4.13 4.70 2dr3D1 VAL 133 HB 0.05 -0.01 0.18 -0.04 2.12 2.30 2dr3D1 VAL 133 HG13 -0.14 -0.03 -0.18 -0.04 0.97 0.58 2dr3D1 VAL 133 HG23 0.26 0.05 -0.09 -0.04 0.95 1.13 2dr3D1 VAL 134 H 0.09 0.63 0.30 -0.55 8.24 8.71 2dr3D1 VAL 134 HA -0.12 0.16 0.93 -0.75 4.13 4.35 2dr3D1 VAL 134 HB -0.24 -0.06 0.25 -0.04 2.12 2.04 2dr3D1 VAL 134 HG13 -0.14 -0.02 -0.15 -0.04 0.97 0.62 2dr3D1 VAL 134 HG23 0.03 0.03 -0.17 -0.04 0.95 0.81 2dr3D1 ASP 135 H -0.22 0.70 0.17 -0.55 8.40 8.50 2dr3D1 ASP 135 HA -0.07 0.03 1.08 -0.75 4.63 4.91 2dr3D1 ASP 135 HB2 -0.13 0.06 -0.14 -0.04 2.71 2.46 2dr3D1 ASP 135 HB3 -0.30 0.07 0.12 -0.04 2.70 2.55 2dr3D1 SER 136 H -0.02 0.15 0.09 -0.55 8.46 8.14 2dr3D1 SER 136 HA -0.06 0.19 0.59 -0.75 4.49 4.45 2dr3D1 SER 136 HB2 -0.02 0.12 0.03 -0.04 3.95 4.03 2dr3D1 SER 136 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 2dr3D1 VAL 137 H -0.12 0.44 0.19 -0.55 8.24 8.21 2dr3D1 VAL 137 HA -0.30 0.06 0.33 -0.75 4.13 3.46 2dr3D1 VAL 137 HB -0.36 0.02 0.11 -0.04 2.12 1.86 2dr3D1 VAL 137 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 2dr3D1 VAL 137 HG23 -0.34 0.01 -0.03 -0.04 0.95 0.55 2dr3D1 THR 138 H -0.17 0.15 -0.32 -0.55 8.28 7.39 2dr3D1 THR 138 HA -0.66 0.08 0.36 -0.75 4.39 3.42 2dr3D1 THR 138 HB -0.11 -0.03 0.08 -0.04 4.32 4.21 2dr3D1 THR 138 HG23 -0.07 0.05 -0.01 -0.04 1.22 1.15 2dr3D1 THR 139 H -0.20 0.29 -0.25 -0.55 8.28 7.57 2dr3D1 THR 139 HA -0.13 0.03 0.40 -0.75 4.39 3.93 2dr3D1 THR 139 HB -0.11 0.10 0.07 -0.04 4.32 4.35 2dr3D1 THR 139 HG23 -0.04 0.04 -0.00 -0.04 1.22 1.19 2dr3D1 LEU 140 H -0.40 0.34 -0.42 -0.55 8.37 7.34 2dr3D1 LEU 140 HA -0.19 0.08 0.37 -0.75 4.35 3.86 2dr3D1 LEU 140 HB2 -0.42 0.30 0.11 -0.04 1.64 1.60 2dr3D1 LEU 140 HB3 -0.19 -0.05 -0.09 -0.04 1.64 1.27 2dr3D1 LEU 140 HG -0.36 -0.03 -0.02 -0.04 1.64 1.19 2dr3D1 LEU 140 HD13 -0.75 -0.02 -0.05 -0.04 0.93 0.06 2dr3D1 LEU 140 HD23 -0.41 -0.00 -0.05 -0.04 0.89 0.39 2dr3D1 TYR 141 H -0.73 0.31 -0.22 -0.55 8.29 7.10 2dr3D1 TYR 141 HA -0.05 0.23 0.85 -0.75 4.56 4.84 2dr3D1 TYR 141 HB2 -0.04 -0.02 -0.05 -0.04 3.06 2.91 2dr3D1 TYR 141 HB3 -0.06 0.04 -0.24 -0.04 2.98 2.67 2dr3D1 TYR 141 HD2 -0.07 0.00 -0.29 -0.04 7.15 6.75 2dr3D1 TYR 141 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.69 2dr3D1 ILE 142 H -0.18 0.40 0.06 -0.55 8.25 7.98 2dr3D1 ILE 142 HA 0.09 0.01 0.34 -0.75 4.18 3.87 2dr3D1 ILE 142 HB -0.09 0.06 0.05 -0.04 1.89 1.87 2dr3D1 ILE 142 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.37 2dr3D1 ILE 142 HG13 0.00 0.03 -0.15 -0.04 1.21 1.05 2dr3D1 ILE 142 HG23 -0.05 0.03 -0.01 -0.04 0.93 0.86 2dr3D1 ILE 142 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 2dr3D1 ASN 143 H 0.01 0.10 -0.42 -0.55 8.53 7.67 2dr3D1 ASN 143 HA 0.01 0.18 0.81 -0.75 4.76 5.01 2dr3D1 ASN 143 HB2 0.00 0.03 -0.00 -0.04 2.88 2.87 2dr3D1 ASN 143 HB3 0.00 0.00 0.11 -0.04 2.79 2.86 2dr3D1 ASN 143 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 2dr3D1 ASN 143 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 2dr3D1 LYS 144 H 0.06 0.42 -0.36 -0.55 8.42 7.98 2dr3D1 LYS 144 HA 0.02 0.15 0.77 -0.75 4.32 4.50 2dr3D1 LYS 144 HB2 0.02 -0.10 0.19 -0.04 1.87 1.94 2dr3D1 LYS 144 HB3 0.02 0.09 -0.03 -0.04 1.79 1.82 2dr3D1 LYS 144 HG2 0.04 -0.07 0.04 -0.04 1.46 1.43 2dr3D1 LYS 144 HG3 0.07 -0.12 0.21 -0.04 1.46 1.58 2dr3D1 LYS 144 HD2 0.01 -0.07 0.09 -0.04 1.69 1.68 2dr3D1 LYS 144 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2dr3D1 LYS 144 HE2 0.01 0.30 0.21 -0.04 2.99 3.47 2dr3D1 LYS 144 HE3 0.03 -0.17 0.08 -0.04 2.99 2.89 2dr3D1 PRO 145 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2dr3D1 PRO 145 HB2 -0.01 0.01 0.01 -0.04 2.28 2.26 2dr3D1 PRO 145 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 2dr3D1 PRO 145 HG2 0.00 -0.04 0.04 -0.04 2.03 1.99 2dr3D1 PRO 145 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2dr3D1 PRO 145 HD2 0.02 0.19 -0.14 -0.04 3.68 3.71 2dr3D1 PRO 145 HD3 0.04 0.29 -0.19 -0.04 3.65 3.75 2dr3D1 ALA 146 H -0.01 0.15 -0.30 -0.55 8.40 7.69 2dr3D1 ALA 146 HA -0.04 0.12 0.52 -0.75 4.34 4.19 2dr3D1 ALA 146 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2dr3D1 MET 147 H -0.03 0.54 -0.17 -0.55 8.47 8.27 2dr3D1 MET 147 HA -0.04 0.09 0.65 -0.75 4.52 4.47 2dr3D1 MET 147 HB2 0.02 0.22 0.12 -0.04 2.15 2.46 2dr3D1 MET 147 HB3 -0.00 -0.08 0.11 -0.04 2.03 2.01 2dr3D1 MET 147 HG2 -0.00 -0.05 0.03 -0.04 2.63 2.57 2dr3D1 MET 147 HG3 0.00 0.06 0.07 -0.04 2.56 2.66 2dr3D1 MET 147 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.09 2dr3D1 ALA 148 H -0.19 0.35 -0.27 -0.55 8.40 7.74 2dr3D1 ALA 148 HA -0.66 0.02 0.30 -0.75 4.34 3.26 2dr3D1 ALA 148 HB3 -0.78 0.03 0.09 -0.04 1.41 0.71 2dr3D1 ARG 149 H -0.15 0.26 -0.19 -0.55 8.46 7.83 2dr3D1 ARG 149 HA -0.08 0.00 0.27 -0.75 4.34 3.78 2dr3D1 ARG 149 HB2 -0.05 0.02 0.09 -0.04 1.90 1.92 2dr3D1 ARG 149 HB3 -0.05 0.04 0.08 -0.04 1.80 1.83 2dr3D1 ARG 149 HG2 -0.02 0.02 -0.30 -0.04 1.67 1.33 2dr3D1 ARG 149 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.57 2dr3D1 ARG 149 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2dr3D1 ARG 149 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2dr3D1 SER 150 H -0.05 0.19 -0.13 -0.55 8.46 7.93 2dr3D1 SER 150 HA -0.01 0.07 0.41 -0.75 4.49 4.21 2dr3D1 SER 150 HB2 -0.01 0.00 0.04 -0.04 3.95 3.95 2dr3D1 SER 150 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2dr3D1 ILE 151 H -0.04 0.55 -0.17 -0.55 8.25 8.05 2dr3D1 ILE 151 HA -0.01 -0.03 0.36 -0.75 4.18 3.75 2dr3D1 ILE 151 HB 0.01 0.11 0.09 -0.04 1.89 2.06 2dr3D1 ILE 151 HG12 -0.03 -0.12 0.00 -0.04 1.49 1.31 2dr3D1 ILE 151 HG13 -0.01 0.10 0.05 -0.04 1.21 1.30 2dr3D1 ILE 151 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 2dr3D1 ILE 151 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.71 2dr3D1 ILE 152 H -0.03 0.73 -0.10 -0.55 8.25 8.31 2dr3D1 ILE 152 HA 0.15 -0.03 0.31 -0.75 4.18 3.86 2dr3D1 ILE 152 HB 0.01 0.13 0.07 -0.04 1.89 2.06 2dr3D1 ILE 152 HG12 -0.03 0.11 0.01 -0.04 1.49 1.54 2dr3D1 ILE 152 HG13 -0.01 -0.12 -0.11 -0.04 1.21 0.93 2dr3D1 ILE 152 HG23 0.12 0.01 -0.29 -0.04 0.93 0.72 2dr3D1 ILE 152 HD13 0.27 -0.02 -0.08 -0.04 0.88 1.01 2dr3D1 LEU 153 H 0.02 0.55 -0.11 -0.55 8.37 8.29 2dr3D1 LEU 153 HA 0.04 0.10 0.46 -0.75 4.35 4.20 2dr3D1 LEU 153 HB2 0.01 0.01 0.11 -0.04 1.64 1.74 2dr3D1 LEU 153 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2dr3D1 LEU 153 HG 0.01 0.12 0.06 -0.04 1.64 1.79 2dr3D1 LEU 153 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2dr3D1 LEU 153 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 2dr3D1 GLN 154 H 0.03 0.70 -0.13 -0.55 8.47 8.53 2dr3D1 GLN 154 HA 0.03 0.03 0.46 -0.75 4.36 4.13 2dr3D1 GLN 154 HB2 0.02 0.08 0.17 -0.04 2.15 2.39 2dr3D1 GLN 154 HB3 0.04 -0.08 -0.02 -0.04 2.02 1.92 2dr3D1 GLN 154 HG2 0.02 -0.03 0.02 -0.04 2.40 2.36 2dr3D1 GLN 154 HG3 0.01 0.07 0.06 -0.04 2.39 2.50 2dr3D1 GLN 154 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 2dr3D1 GLN 154 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2dr3D1 LEU 155 H 0.08 0.59 -0.11 -0.55 8.37 8.39 2dr3D1 LEU 155 HA 0.12 -0.00 0.39 -0.75 4.35 4.11 2dr3D1 LEU 155 HB2 0.23 0.12 0.07 -0.04 1.64 2.01 2dr3D1 LEU 155 HB3 0.24 -0.06 -0.04 -0.04 1.64 1.74 2dr3D1 LEU 155 HG -0.01 0.18 0.06 -0.04 1.64 1.82 2dr3D1 LEU 155 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.46 2dr3D1 LEU 155 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 2dr3D1 LYS 156 H 0.14 0.45 -0.28 -0.55 8.42 8.18 2dr3D1 LYS 156 HA 0.05 -0.02 0.35 -0.75 4.32 3.94 2dr3D1 LYS 156 HB2 0.04 0.07 0.12 -0.04 1.87 2.06 2dr3D1 LYS 156 HB3 0.04 0.11 0.21 -0.04 1.79 2.10 2dr3D1 LYS 156 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.20 2dr3D1 LYS 156 HG3 -0.06 -0.07 0.05 -0.04 1.46 1.34 2dr3D1 LYS 156 HD2 -0.02 0.15 0.07 -0.04 1.69 1.85 2dr3D1 LYS 156 HD3 0.00 -0.05 0.04 -0.04 1.68 1.62 2dr3D1 LYS 156 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dr3D1 LYS 156 HE3 -0.05 -0.09 0.03 -0.04 2.99 2.84 2dr3D1 ARG 157 H 0.04 0.54 -0.10 -0.55 8.46 8.39 2dr3D1 ARG 157 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2dr3D1 ARG 157 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 2dr3D1 ARG 157 HB3 0.03 0.07 0.15 -0.04 1.80 2.01 2dr3D1 ARG 157 HG2 0.02 0.01 -0.14 -0.04 1.67 1.52 2dr3D1 ARG 157 HG3 0.01 -0.01 0.02 -0.04 1.67 1.66 2dr3D1 ARG 157 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2dr3D1 ARG 157 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 2dr3D1 VAL 158 H 0.06 0.41 -0.24 -0.55 8.24 7.92 2dr3D1 VAL 158 HA 0.03 -0.00 0.30 -0.75 4.13 3.71 2dr3D1 VAL 158 HB 0.08 0.14 0.17 -0.04 2.12 2.47 2dr3D1 VAL 158 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 2dr3D1 VAL 158 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 2dr3D1 LEU 159 H 0.07 0.53 -0.08 -0.55 8.37 8.34 2dr3D1 LEU 159 HA 0.03 0.01 0.31 -0.75 4.35 3.95 2dr3D1 LEU 159 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 2dr3D1 LEU 159 HB3 0.04 -0.00 -0.18 -0.04 1.64 1.46 2dr3D1 LEU 159 HG 0.14 0.10 0.01 -0.04 1.64 1.84 2dr3D1 LEU 159 HD13 0.26 -0.04 -0.20 -0.04 0.93 0.91 2dr3D1 LEU 159 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.73 2dr3D1 ALA 160 H 0.02 0.67 -0.06 -0.55 8.40 8.48 2dr3D1 ALA 160 HA -0.00 0.12 0.52 -0.75 4.34 4.22 2dr3D1 ALA 160 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2dr3D1 GLY 161 H 0.01 0.76 -0.13 -0.55 8.43 8.53 2dr3D1 GLY 161 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 2dr3D1 GLY 161 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 2dr3D1 THR 162 H 0.01 0.29 -0.61 -0.55 8.28 7.42 2dr3D1 THR 162 HA 0.00 0.15 0.89 -0.75 4.39 4.68 2dr3D1 THR 162 HB -0.00 0.02 0.12 -0.04 4.32 4.42 2dr3D1 THR 162 HG23 0.00 0.04 -0.09 -0.04 1.22 1.13 2dr3D1 GLY 163 H 0.00 0.46 -0.19 -0.55 8.43 8.15 2dr3D1 GLY 163 HA2 0.00 -0.02 0.33 -0.51 4.01 3.80 2dr3D1 GLY 163 HA3 -0.00 0.04 0.44 -0.51 4.01 3.98 2dr3D1 CYS 164 H 0.01 0.36 -0.21 -0.55 8.50 8.11 2dr3D1 CYS 164 HA 0.01 0.27 0.58 -0.75 4.58 4.70 2dr3D1 CYS 164 HB2 0.02 -0.00 -0.03 -0.04 2.97 2.92 2dr3D1 CYS 164 HB3 0.03 -0.15 -0.33 -0.04 2.97 2.48 2dr3D1 THR 165 H 0.05 0.80 0.36 -0.55 8.28 8.94 2dr3D1 THR 165 HA 0.01 0.16 0.79 -0.75 4.39 4.59 2dr3D1 THR 165 HB 0.13 0.06 0.22 -0.04 4.32 4.69 2dr3D1 THR 165 HG23 0.08 0.01 -0.09 -0.04 1.22 1.17 2dr3D1 SER 166 H -0.06 0.57 0.21 -0.55 8.46 8.63 2dr3D1 SER 166 HA 0.09 0.32 1.17 -0.75 4.49 5.32 2dr3D1 SER 166 HB2 -0.18 -0.12 -0.15 -0.04 3.95 3.46 2dr3D1 SER 166 HB3 0.12 -0.06 -0.14 -0.04 3.93 3.81 2dr3D1 ILE 167 H 0.03 0.53 0.36 -0.55 8.25 8.62 2dr3D1 ILE 167 HA -0.15 0.39 0.89 -0.75 4.18 4.55 2dr3D1 ILE 167 HB -0.08 -0.03 0.24 -0.04 1.89 1.98 2dr3D1 ILE 167 HG12 -0.29 0.04 -0.00 -0.04 1.49 1.19 2dr3D1 ILE 167 HG13 -0.57 0.04 -0.36 -0.04 1.21 0.28 2dr3D1 ILE 167 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 2dr3D1 ILE 167 HD13 -0.51 -0.01 -0.07 -0.04 0.88 0.25 2dr3D1 PHE 168 H -0.02 0.58 0.13 -0.55 8.34 8.48 2dr3D1 PHE 168 HA -0.04 0.10 1.05 -0.75 4.62 4.98 2dr3D1 PHE 168 HB2 -0.03 0.04 0.08 -0.04 3.15 3.19 2dr3D1 PHE 168 HB3 -0.01 -0.06 -0.02 -0.04 3.06 2.93 2dr3D1 PHE 168 HD2 -0.00 0.00 -0.28 -0.04 7.28 6.96 2dr3D1 PHE 168 HE2 0.02 0.06 -0.13 -0.04 7.38 7.29 2dr3D1 PHE 168 HZ 0.03 0.03 -0.23 -0.04 7.32 7.11 2dr3D1 VAL 169 H 0.03 0.70 0.38 -0.55 8.24 8.80 2dr3D1 VAL 169 HA 0.01 0.29 0.80 -0.75 4.13 4.48 2dr3D1 VAL 169 HB -0.01 -0.19 0.36 -0.04 2.12 2.24 2dr3D1 VAL 169 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.78 2dr3D1 VAL 169 HG23 0.02 0.03 -0.07 -0.04 0.95 0.88 2dr3D1 SER 170 H 0.02 0.87 0.40 -0.55 8.46 9.20 2dr3D1 SER 170 HA 0.01 -0.06 0.98 -0.75 4.49 4.66 2dr3D1 SER 170 HB2 0.07 -0.03 -0.09 -0.04 3.95 3.85 2dr3D1 SER 170 HB3 0.05 0.01 0.08 -0.04 3.93 4.03 2dr3D1 GLN 171 H -0.01 0.03 0.13 -0.55 8.47 8.09 2dr3D1 GLN 171 HA 0.02 0.26 0.71 -0.75 4.36 4.59 2dr3D1 GLN 171 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 2dr3D1 GLN 171 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 2dr3D1 GLN 171 HG2 0.01 0.03 -0.07 -0.04 2.40 2.33 2dr3D1 GLN 171 HG3 -0.01 -0.12 -0.00 -0.04 2.39 2.21 2dr3D1 GLN 171 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 2dr3D1 GLN 171 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.57 2dr3D1 VAL 172 H 0.02 0.55 0.17 -0.55 8.24 8.42 2dr3D1 VAL 172 HA 0.00 0.12 0.73 -0.75 4.13 4.23 2dr3D1 VAL 172 HB -0.03 -0.05 -0.14 -0.04 2.12 1.86 2dr3D1 VAL 172 HG13 0.01 0.02 -0.53 -0.04 0.97 0.43 2dr3D1 VAL 172 HG23 0.00 0.06 -0.37 -0.04 0.95 0.61 2dr3D1 SER 173 H -0.01 0.09 0.05 -0.55 8.46 8.04 2dr3D1 SER 173 HA 0.00 0.08 0.55 -0.75 4.49 4.37 2dr3D1 SER 173 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2dr3D1 SER 173 HB3 -0.00 0.08 0.08 -0.04 3.93 4.04 2dr3D1 VAL 174 H 0.01 0.11 0.21 -0.55 8.24 8.01 2dr3D1 VAL 174 HA 0.01 0.04 0.48 -0.75 4.13 3.89 2dr3D1 VAL 174 HB 0.01 0.03 0.20 -0.04 2.12 2.32 2dr3D1 VAL 174 HG13 0.00 -0.00 0.09 -0.04 0.97 1.02 2dr3D1 VAL 174 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 2dr3D1 GLY 175 H -0.00 0.16 0.18 -0.55 8.43 8.23 2dr3D1 GLY 175 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2dr3D1 GLY 175 HA3 -0.01 0.13 0.62 -0.51 4.01 4.25 2dr3D1 GLU 176 H -0.02 0.55 -0.43 -0.55 8.60 8.15 2dr3D1 GLU 176 HA -0.06 0.01 0.47 -0.75 4.29 3.96 2dr3D1 GLU 176 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.01 2dr3D1 GLU 176 HB3 -0.04 0.19 0.04 -0.04 1.99 2.14 2dr3D1 GLU 176 HG2 -0.06 -0.04 -0.09 -0.04 2.34 2.11 2dr3D1 GLU 176 HG3 -0.11 -0.02 -0.38 -0.04 2.34 1.79 2dr3D1 ARG 177 H -0.12 0.05 0.18 -0.55 8.46 8.02 2dr3D1 ARG 177 HA -0.13 0.19 0.36 -0.75 4.34 4.00 2dr3D1 ARG 177 HB2 -0.22 0.01 -0.02 -0.04 1.90 1.64 2dr3D1 ARG 177 HB3 -0.11 0.06 0.06 -0.04 1.80 1.77 2dr3D1 ARG 177 HG2 -0.12 -0.04 0.15 -0.04 1.67 1.63 2dr3D1 ARG 177 HG3 -0.20 -0.07 0.02 -0.04 1.67 1.38 2dr3D1 ARG 177 HD2 -0.08 0.04 0.02 -0.04 3.22 3.16 2dr3D1 ARG 177 HD3 -0.09 -0.02 0.01 -0.04 3.22 3.08 2dr3D1 GLY 178 H -0.25 -0.07 -0.13 -0.55 8.43 7.43 2dr3D1 GLY 178 HA2 -1.06 0.23 0.11 -0.51 4.01 2.77 2dr3D1 GLY 178 HA3 -0.46 -0.09 0.27 -0.51 4.01 3.22 2dr3D1 PHE 179 H -0.22 -0.20 0.16 -0.55 8.34 7.53 2dr3D1 PHE 179 HA -0.10 0.32 0.91 -0.75 4.62 5.00 2dr3D1 PHE 179 HB2 -0.14 -0.08 -0.07 -0.04 3.15 2.82 2dr3D1 PHE 179 HB3 -0.11 0.04 -0.01 -0.04 3.06 2.94 2dr3D1 PHE 179 HD2 -0.23 -0.01 -0.11 -0.04 7.28 6.89 2dr3D1 PHE 179 HE2 -0.65 0.03 -0.09 -0.04 7.38 6.63 2dr3D1 PHE 179 HZ -1.94 0.04 -0.08 -0.04 7.32 5.30 2dr3D1 GLY 180 H -0.02 -0.42 0.18 -0.55 8.43 7.62 2dr3D1 GLY 180 HA2 0.05 0.10 0.20 -0.51 4.01 3.85 2dr3D1 GLY 180 HA3 0.08 0.13 0.45 -0.51 4.01 4.16 2dr3D1 GLY 181 H -0.04 -0.33 0.15 -0.55 8.43 7.66 2dr3D1 GLY 181 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 2dr3D1 GLY 181 HA3 -0.02 0.27 0.55 -0.51 4.01 4.30 2dr3D1 PRO 182 HA 0.10 -0.00 0.38 -0.51 4.44 4.41 2dr3D1 PRO 182 HB2 -0.00 0.05 0.15 -0.04 2.28 2.44 2dr3D1 PRO 182 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 2dr3D1 PRO 182 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 2dr3D1 PRO 182 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2dr3D1 PRO 182 HD2 -0.02 0.18 0.22 -0.04 3.68 4.02 2dr3D1 PRO 182 HD3 -0.02 0.07 0.18 -0.04 3.65 3.84 2dr3D1 GLY 183 H 0.12 0.17 0.07 -0.55 8.43 8.24 2dr3D1 GLY 183 HA2 0.01 0.05 0.32 -0.51 4.01 3.87 2dr3D1 GLY 183 HA3 -0.08 0.14 0.77 -0.51 4.01 4.33 2dr3D1 VAL 184 H -0.11 0.22 -0.23 -0.55 8.24 7.57 2dr3D1 VAL 184 HA -0.00 0.04 0.22 -0.75 4.13 3.64 2dr3D1 VAL 184 HB 0.01 -0.01 -0.17 -0.04 2.12 1.90 2dr3D1 VAL 184 HG13 0.11 0.01 -0.18 -0.04 0.97 0.86 2dr3D1 VAL 184 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.76 2dr3D1 GLU 185 H -0.06 0.27 -0.20 -0.55 8.60 8.07 2dr3D1 GLU 185 HA -0.09 0.12 0.21 -0.75 4.29 3.77 2dr3D1 GLU 185 HB2 -0.11 0.10 -0.04 -0.04 2.09 2.00 2dr3D1 GLU 185 HB3 0.07 -0.12 -0.04 -0.04 1.99 1.86 2dr3D1 GLU 185 HG2 -0.15 0.16 -0.14 -0.04 2.34 2.17 2dr3D1 GLU 185 HG3 -0.62 0.07 -0.17 -0.04 2.34 1.58 2dr3D1 HIS 186 H -0.11 0.17 -0.15 -0.55 8.41 7.78 2dr3D1 HIS 186 HA -0.01 0.18 0.68 -0.75 4.63 4.74 2dr3D1 HIS 186 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 2dr3D1 HIS 186 HB3 -0.01 0.04 0.05 -0.04 3.20 3.25 2dr3D1 HIS 186 HD2 -0.01 -0.18 0.03 -0.04 6.97 6.77 2dr3D1 HIS 186 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 2dr3D1 GLY 187 H 0.03 0.28 -0.10 -0.55 8.43 8.09 2dr3D1 GLY 187 HA2 0.03 0.07 0.44 -0.51 4.01 4.04 2dr3D1 GLY 187 HA3 0.02 -0.09 0.20 -0.51 4.01 3.63 2dr3D1 VAL 188 H -0.03 0.19 -0.22 -0.55 8.24 7.63 2dr3D1 VAL 188 HA -0.09 0.08 0.68 -0.75 4.13 4.05 2dr3D1 VAL 188 HB -0.14 0.09 0.13 -0.04 2.12 2.16 2dr3D1 VAL 188 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2dr3D1 VAL 188 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.68 2dr3D1 ASP 189 H -0.13 0.28 0.32 -0.55 8.40 8.33 2dr3D1 ASP 189 HA -0.05 0.13 0.61 -0.75 4.63 4.57 2dr3D1 ASP 189 HB2 -0.09 -0.06 0.14 -0.04 2.71 2.66 2dr3D1 ASP 189 HB3 -0.06 0.04 0.07 -0.04 2.70 2.72 2dr3D1 GLY 190 H -0.13 0.37 0.21 -0.55 8.43 8.34 2dr3D1 GLY 190 HA2 -0.11 0.17 0.56 -0.51 4.01 4.13 2dr3D1 GLY 190 HA3 -0.13 0.03 0.27 -0.51 4.01 3.68 2dr3D1 ILE 191 H -0.15 0.82 0.32 -0.55 8.25 8.69 2dr3D1 ILE 191 HA -0.19 0.24 0.98 -0.75 4.18 4.46 2dr3D1 ILE 191 HB -0.24 -0.10 0.12 -0.04 1.89 1.63 2dr3D1 ILE 191 HG12 -0.26 -0.00 -0.05 -0.04 1.49 1.13 2dr3D1 ILE 191 HG13 -0.20 0.01 -0.54 -0.04 1.21 0.44 2dr3D1 ILE 191 HG23 -0.76 -0.02 -0.16 -0.04 0.93 -0.05 2dr3D1 ILE 191 HD13 -0.49 0.04 -0.07 -0.04 0.88 0.32 2dr3D1 ILE 192 H -0.15 0.77 0.38 -0.55 8.25 8.70 2dr3D1 ILE 192 HA -0.06 0.20 1.16 -0.75 4.18 4.72 2dr3D1 ILE 192 HB -0.24 -0.04 0.11 -0.04 1.89 1.68 2dr3D1 ILE 192 HG12 -0.13 0.04 -0.05 -0.04 1.49 1.31 2dr3D1 ILE 192 HG13 -0.15 -0.04 -0.32 -0.04 1.21 0.66 2dr3D1 ILE 192 HG23 -0.20 -0.01 -0.23 -0.04 0.93 0.44 2dr3D1 ILE 192 HD13 -0.10 0.00 -0.12 -0.04 0.88 0.61 2dr3D1 ARG 193 H 0.13 0.72 0.36 -0.55 8.46 9.12 2dr3D1 ARG 193 HA 0.08 0.25 1.03 -0.75 4.34 4.96 2dr3D1 ARG 193 HB2 0.60 0.02 0.13 -0.04 1.90 2.61 2dr3D1 ARG 193 HB3 0.34 -0.04 -0.04 -0.04 1.80 2.02 2dr3D1 ARG 193 HG2 0.30 -0.07 -0.07 -0.04 1.67 1.79 2dr3D1 ARG 193 HG3 0.45 -0.00 -0.06 -0.04 1.67 2.02 2dr3D1 ARG 193 HD2 0.20 -0.08 -0.15 -0.04 3.22 3.16 2dr3D1 ARG 193 HD3 0.15 0.25 0.02 -0.04 3.22 3.60 2dr3D1 LEU 194 H 0.05 0.61 0.33 -0.55 8.37 8.81 2dr3D1 LEU 194 HA 0.17 0.20 0.94 -0.75 4.35 4.91 2dr3D1 LEU 194 HB2 0.05 -0.11 0.00 -0.04 1.64 1.54 2dr3D1 LEU 194 HB3 0.20 0.16 -0.06 -0.04 1.64 1.89 2dr3D1 LEU 194 HG -0.22 -0.01 -0.18 -0.04 1.64 1.18 2dr3D1 LEU 194 HD13 -0.11 -0.03 -0.36 -0.04 0.93 0.39 2dr3D1 LEU 194 HD23 -0.34 0.02 -0.24 -0.04 0.89 0.28 2dr3D1 ASP 195 H 0.23 0.92 0.39 -0.55 8.40 9.39 2dr3D1 ASP 195 HA 0.10 0.13 1.07 -0.75 4.63 5.18 2dr3D1 ASP 195 HB2 0.12 0.06 -0.00 -0.04 2.71 2.85 2dr3D1 ASP 195 HB3 0.08 -0.05 -0.06 -0.04 2.70 2.63 2dr3D1 LEU 196 H 0.05 0.21 0.05 -0.55 8.37 8.13 2dr3D1 LEU 196 HA -0.01 0.28 0.72 -0.75 4.35 4.58 2dr3D1 LEU 196 HB2 0.04 0.04 -0.22 -0.04 1.64 1.46 2dr3D1 LEU 196 HB3 0.03 -0.07 0.08 -0.04 1.64 1.64 2dr3D1 LEU 196 HG 0.01 -0.07 -0.19 -0.04 1.64 1.34 2dr3D1 LEU 196 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.70 2dr3D1 LEU 196 HD23 0.03 0.07 -0.09 -0.04 0.89 0.85 2dr3D1 ASP 197 H -0.00 0.61 0.21 -0.55 8.40 8.67 2dr3D1 ASP 197 HA 0.01 0.16 1.03 -0.75 4.63 5.08 2dr3D1 ASP 197 HB2 0.01 0.03 -0.02 -0.04 2.71 2.68 2dr3D1 ASP 197 HB3 0.01 0.06 -0.04 -0.04 2.70 2.69 2dr3D1 GLU 198 H 0.01 0.15 0.11 -0.55 8.60 8.32 2dr3D1 GLU 198 HA -0.00 0.20 0.40 -0.75 4.29 4.13 2dr3D1 GLU 198 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 2dr3D1 GLU 198 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 2dr3D1 GLU 198 HG2 -0.00 -0.12 -0.25 -0.04 2.34 1.93 2dr3D1 GLU 198 HG3 -0.00 0.03 -0.32 -0.04 2.34 2.00 2dr3D1 ILE 199 H -0.01 0.97 0.31 -0.55 8.25 8.98 2dr3D1 ILE 199 HA -0.00 0.11 0.89 -0.75 4.18 4.43 2dr3D1 ILE 199 HB -0.01 0.04 0.12 -0.04 1.89 2.00 2dr3D1 ILE 199 HG12 0.00 0.11 -0.06 -0.04 1.49 1.50 2dr3D1 ILE 199 HG13 0.00 -0.11 -0.72 -0.04 1.21 0.34 2dr3D1 ILE 199 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2dr3D1 ILE 199 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.73 2dr3D1 ASP 200 H -0.00 0.17 0.09 -0.55 8.40 8.10 2dr3D1 ASP 200 HA -0.00 0.02 0.35 -0.75 4.63 4.25 2dr3D1 ASP 200 HB2 -0.01 0.15 -0.27 -0.04 2.71 2.54 2dr3D1 ASP 200 HB3 -0.01 0.02 0.24 -0.04 2.70 2.91 2dr3D1 GLY 201 H -0.00 0.07 -0.08 -0.55 8.43 7.87 2dr3D1 GLY 201 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.71 2dr3D1 GLY 201 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 2dr3D1 GLU 202 H -0.01 0.18 -0.89 -0.55 8.60 7.34 2dr3D1 GLU 202 HA -0.01 0.12 0.89 -0.75 4.29 4.54 2dr3D1 GLU 202 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.98 2dr3D1 GLU 202 HB3 -0.01 0.18 0.03 -0.04 1.99 2.14 2dr3D1 GLU 202 HG2 -0.02 0.05 -0.50 -0.04 2.34 1.84 2dr3D1 GLU 202 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.26 2dr3D1 LEU 203 H -0.01 0.15 0.10 -0.55 8.37 8.07 2dr3D1 LEU 203 HA -0.01 0.18 0.50 -0.75 4.35 4.26 2dr3D1 LEU 203 HB2 -0.01 -0.00 0.11 -0.04 1.64 1.69 2dr3D1 LEU 203 HB3 -0.01 0.02 -0.13 -0.04 1.64 1.48 2dr3D1 LEU 203 HG -0.00 -0.03 -0.07 -0.04 1.64 1.50 2dr3D1 LEU 203 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2dr3D1 LEU 203 HD23 0.00 0.00 -0.27 -0.04 0.89 0.58 2dr3D1 LYS 204 H -0.02 0.63 0.35 -0.55 8.42 8.82 2dr3D1 LYS 204 HA -0.06 0.15 0.96 -0.75 4.32 4.61 2dr3D1 LYS 204 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.86 2dr3D1 LYS 204 HB3 -0.04 0.03 -0.01 -0.04 1.79 1.73 2dr3D1 LYS 204 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.29 2dr3D1 LYS 204 HG3 -0.02 0.10 -0.15 -0.04 1.46 1.35 2dr3D1 LYS 204 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.56 2dr3D1 LYS 204 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2dr3D1 LYS 204 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dr3D1 LYS 204 HE3 -0.01 0.14 -0.00 -0.04 2.99 3.08 2dr3D1 ARG 205 H -0.18 0.18 0.24 -0.55 8.46 8.15 2dr3D1 ARG 205 HA -0.20 0.32 0.92 -0.75 4.34 4.63 2dr3D1 ARG 205 HB2 -0.79 0.23 0.23 -0.04 1.90 1.52 2dr3D1 ARG 205 HB3 -1.45 0.02 0.04 -0.04 1.80 0.37 2dr3D1 ARG 205 HG2 -0.19 0.02 -0.02 -0.04 1.67 1.44 2dr3D1 ARG 205 HG3 -0.21 -0.03 0.07 -0.04 1.67 1.45 2dr3D1 ARG 205 HD2 -0.29 -0.02 -0.01 -0.04 3.22 2.86 2dr3D1 ARG 205 HD3 -0.24 0.03 -0.11 -0.04 3.22 2.86 2dr3D1 SER 206 H 0.02 0.54 0.33 -0.55 8.46 8.81 2dr3D1 SER 206 HA 0.22 0.19 0.70 -0.75 4.49 4.85 2dr3D1 SER 206 HB2 0.10 0.04 -0.19 -0.04 3.95 3.86 2dr3D1 SER 206 HB3 0.04 0.01 -0.37 -0.04 3.93 3.57 2dr3D1 LEU 207 H 0.31 0.78 0.33 -0.55 8.37 9.25 2dr3D1 LEU 207 HA 0.17 0.40 1.11 -0.75 4.35 5.28 2dr3D1 LEU 207 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.51 2dr3D1 LEU 207 HB3 0.19 0.03 0.05 -0.04 1.64 1.87 2dr3D1 LEU 207 HG -0.03 0.02 -0.07 -0.04 1.64 1.51 2dr3D1 LEU 207 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2dr3D1 LEU 207 HD23 0.08 0.00 -0.35 -0.04 0.89 0.58 2dr3D1 ILE 208 H 0.06 0.46 0.29 -0.55 8.25 8.51 2dr3D1 ILE 208 HA -0.04 0.20 0.62 -0.75 4.18 4.21 2dr3D1 ILE 208 HB -0.06 -0.01 -0.23 -0.04 1.89 1.56 2dr3D1 ILE 208 HG12 -0.62 0.04 -0.39 -0.04 1.49 0.49 2dr3D1 ILE 208 HG13 -0.26 0.15 -0.21 -0.04 1.21 0.85 2dr3D1 ILE 208 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 2dr3D1 ILE 208 HD13 -0.45 -0.01 -0.17 -0.04 0.88 0.20 2dr3D1 VAL 209 H -0.11 0.32 0.08 -0.55 8.24 7.98 2dr3D1 VAL 209 HA -0.13 0.09 0.93 -0.75 4.13 4.28 2dr3D1 VAL 209 HB -0.20 0.19 0.16 -0.04 2.12 2.23 2dr3D1 VAL 209 HG13 -0.61 0.00 -0.19 -0.04 0.97 0.13 2dr3D1 VAL 209 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 2dr3D1 TRP 210 H 0.08 0.36 0.28 -0.55 7.97 8.14 2dr3D1 TRP 210 HA -0.03 0.12 0.61 -0.75 4.62 4.56 2dr3D1 TRP 210 HB2 -0.37 -0.00 0.07 -0.04 3.23 2.88 2dr3D1 TRP 210 HB3 -0.19 -0.03 -0.03 -0.04 3.23 2.94 2dr3D1 TRP 210 HD1 -0.04 -0.00 -0.06 -0.04 7.22 7.07 2dr3D1 TRP 210 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.21 2dr3D1 TRP 210 HE3 0.08 0.02 0.01 -0.04 7.59 7.67 2dr3D1 TRP 210 HZ2 0.08 -0.03 -0.06 -0.04 7.44 7.40 2dr3D1 TRP 210 HZ3 0.08 -0.02 -0.01 -0.04 7.13 7.14 2dr3D1 TRP 210 HH2 0.06 -0.04 -0.03 -0.04 7.19 7.14 2dr3D1 LYS 211 H -0.09 0.38 0.20 -0.55 8.42 8.35 2dr3D1 LYS 211 HA 0.03 0.16 0.60 -0.75 4.32 4.36 2dr3D1 LYS 211 HB2 0.02 0.07 -0.26 -0.04 1.87 1.65 2dr3D1 LYS 211 HB3 -0.09 -0.12 -0.07 -0.04 1.79 1.47 2dr3D1 LYS 211 HG2 -0.03 0.12 -0.10 -0.04 1.46 1.41 2dr3D1 LYS 211 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 2dr3D1 LYS 211 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2dr3D1 LYS 211 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 2dr3D1 LYS 211 HE2 -0.10 -0.17 -0.28 -0.04 2.99 2.40 2dr3D1 LYS 211 HE3 -0.06 0.07 -0.45 -0.04 2.99 2.51 2dr3D1 MET 212 H 0.01 0.19 -0.03 -0.55 8.47 8.09 2dr3D1 MET 212 HA -0.10 0.02 0.55 -0.75 4.52 4.24 2dr3D1 MET 212 HB2 -0.33 -0.03 -0.21 -0.04 2.15 1.53 2dr3D1 MET 212 HB3 -0.08 0.09 0.03 -0.04 2.03 2.03 2dr3D1 MET 212 HG2 -0.09 0.02 -0.04 -0.04 2.63 2.48 2dr3D1 MET 212 HG3 -0.04 0.15 -0.11 -0.04 2.56 2.52 2dr3D1 MET 212 HE3 -0.16 -0.01 -0.02 -0.04 2.10 1.87 2dr3D1 ARG 213 H -0.03 0.68 0.22 -0.55 8.46 8.78 2dr3D1 ARG 213 HA 0.02 -0.05 0.49 -0.75 4.34 4.05 2dr3D1 ARG 213 HB2 -0.02 -0.02 0.18 -0.04 1.90 2.00 2dr3D1 ARG 213 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 2dr3D1 ARG 213 HG2 0.01 -0.07 0.12 -0.04 1.67 1.69 2dr3D1 ARG 213 HG3 -0.01 0.17 0.19 -0.04 1.67 1.98 2dr3D1 ARG 213 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 2dr3D1 ARG 213 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 2dr3D1 GLY 214 H 0.02 0.04 0.21 -0.55 8.43 8.15 2dr3D1 GLY 214 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 2dr3D1 GLY 214 HA3 0.01 0.17 0.62 -0.51 4.01 4.30 2dr3D1 THR 215 H 0.04 0.37 -0.01 -0.55 8.28 8.14 2dr3D1 THR 215 HA 0.04 -0.00 0.54 -0.75 4.39 4.22 2dr3D1 THR 215 HB 0.04 0.09 -0.06 -0.04 4.32 4.35 2dr3D1 THR 215 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2dr3D1 SER 216 H 0.08 0.11 0.19 -0.55 8.46 8.29 2dr3D1 SER 216 HA -0.10 0.06 0.63 -0.75 4.49 4.33 2dr3D1 SER 216 HB2 0.05 -0.03 0.11 -0.04 3.95 4.04 2dr3D1 SER 216 HB3 0.05 -0.04 0.10 -0.04 3.93 4.00 2dr3D1 HIS 217 H -0.47 0.25 0.19 -0.55 8.41 7.83 2dr3D1 HIS 217 HA -1.14 0.11 0.43 -0.75 4.63 3.27 2dr3D1 HIS 217 HB2 -0.21 0.02 0.15 -0.04 3.26 3.18 2dr3D1 HIS 217 HB3 -0.21 0.21 -0.16 -0.04 3.20 3.00 2dr3D1 HIS 217 HD2 -0.07 0.30 -0.24 -0.04 6.97 6.91 2dr3D1 HIS 217 HE1 -0.10 0.08 -0.15 -0.04 7.75 7.53 2dr3D1 SER 218 H -0.13 0.72 0.35 -0.55 8.46 8.86 2dr3D1 SER 218 HA 0.06 -0.03 0.52 -0.75 4.49 4.29 2dr3D1 SER 218 HB2 0.14 0.02 0.24 -0.04 3.95 4.30 2dr3D1 SER 218 HB3 0.17 0.02 0.23 -0.04 3.93 4.30 2dr3D1 MET 219 H -0.00 0.08 0.23 -0.55 8.47 8.24 2dr3D1 MET 219 HA -0.06 0.28 0.81 -0.75 4.52 4.80 2dr3D1 MET 219 HB2 -0.06 -0.05 0.11 -0.04 2.15 2.10 2dr3D1 MET 219 HB3 -0.10 -0.02 0.20 -0.04 2.03 2.07 2dr3D1 MET 219 HG2 -0.13 0.11 0.03 -0.04 2.63 2.60 2dr3D1 MET 219 HG3 -0.09 -0.06 0.05 -0.04 2.56 2.42 2dr3D1 MET 219 HE3 -0.07 -0.03 0.03 -0.04 2.10 1.99 2dr3D1 ARG 220 H -0.03 0.04 -0.10 -0.55 8.46 7.81 2dr3D1 ARG 220 HA -0.18 0.23 1.03 -0.75 4.34 4.67 2dr3D1 ARG 220 HB2 -0.18 0.02 0.03 -0.04 1.90 1.72 2dr3D1 ARG 220 HB3 -0.25 0.05 0.05 -0.04 1.80 1.61 2dr3D1 ARG 220 HG2 -0.08 0.07 -0.17 -0.04 1.67 1.46 2dr3D1 ARG 220 HG3 -0.02 -0.04 -0.06 -0.04 1.67 1.50 2dr3D1 ARG 220 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.16 2dr3D1 ARG 220 HD3 -0.07 -0.00 0.01 -0.04 3.22 3.12 2dr3D1 ARG 221 H -0.21 0.13 0.19 -0.55 8.46 8.02 2dr3D1 ARG 221 HA -0.15 0.25 0.78 -0.75 4.34 4.46 2dr3D1 ARG 221 HB2 -0.09 -0.02 0.07 -0.04 1.90 1.82 2dr3D1 ARG 221 HB3 -0.08 0.09 0.27 -0.04 1.80 2.03 2dr3D1 ARG 221 HG2 0.00 -0.09 -0.26 -0.04 1.67 1.29 2dr3D1 ARG 221 HG3 0.03 0.07 -0.17 -0.04 1.67 1.56 2dr3D1 ARG 221 HD2 0.00 0.05 -0.06 -0.04 3.22 3.17 2dr3D1 ARG 221 HD3 0.04 -0.05 -0.17 -0.04 3.22 3.00 2dr3D1 HIS 222 H 0.02 0.63 0.37 -0.55 8.41 8.88 2dr3D1 HIS 222 HA 0.08 0.28 1.00 -0.75 4.63 5.24 2dr3D1 HIS 222 HB2 0.12 -0.12 0.07 -0.04 3.26 3.28 2dr3D1 HIS 222 HB3 0.14 0.11 -0.07 -0.04 3.20 3.33 2dr3D1 HIS 222 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 2dr3D1 HIS 222 HE1 0.04 0.03 -0.01 -0.04 7.75 7.76 2dr3D1 PRO 223 HA 0.10 0.29 0.69 -0.51 4.44 5.02 2dr3D1 PRO 223 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 2dr3D1 PRO 223 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 2dr3D1 PRO 223 HG2 0.13 -0.03 0.01 -0.04 2.03 2.10 2dr3D1 PRO 223 HG3 0.01 0.00 -0.05 -0.04 2.03 1.96 2dr3D1 PRO 223 HD2 0.25 0.35 0.08 -0.04 3.68 4.32 2dr3D1 PRO 223 HD3 0.10 0.04 -0.12 -0.04 3.65 3.63 2dr3D1 PHE 224 H -0.05 0.48 0.26 -0.55 8.34 8.48 2dr3D1 PHE 224 HA 0.41 0.16 0.63 -0.75 4.62 5.07 2dr3D1 PHE 224 HB2 0.14 0.05 -0.13 -0.04 3.15 3.17 2dr3D1 PHE 224 HB3 0.17 0.03 -0.25 -0.04 3.06 2.97 2dr3D1 PHE 224 HD2 0.12 0.05 -0.39 -0.04 7.28 7.02 2dr3D1 PHE 224 HE2 0.10 0.02 -0.26 -0.04 7.38 7.20 2dr3D1 PHE 224 HZ 0.08 0.28 -0.03 -0.04 7.32 7.61 2dr3D1 ASP 225 H 0.45 0.51 0.31 -0.55 8.40 9.12 2dr3D1 ASP 225 HA 0.07 0.20 1.01 -0.75 4.63 5.15 2dr3D1 ASP 225 HB2 0.25 -0.02 0.02 -0.04 2.71 2.91 2dr3D1 ASP 225 HB3 0.14 0.06 0.01 -0.04 2.70 2.87 2dr3D1 ILE 226 H 0.14 0.23 0.17 -0.55 8.25 8.24 2dr3D1 ILE 226 HA 0.21 0.15 0.81 -0.75 4.18 4.61 2dr3D1 ILE 226 HB 0.15 -0.00 0.10 -0.04 1.89 2.10 2dr3D1 ILE 226 HG12 0.36 0.01 -0.15 -0.04 1.49 1.68 2dr3D1 ILE 226 HG13 0.31 -0.02 -0.19 -0.04 1.21 1.27 2dr3D1 ILE 226 HG23 0.18 0.00 -0.11 -0.04 0.93 0.96 2dr3D1 ILE 226 HD13 0.22 0.01 -0.19 -0.04 0.88 0.88 2dr3D1 THR 227 H 0.15 0.82 0.30 -0.55 8.28 9.00 2dr3D1 THR 227 HA 0.10 0.23 0.92 -0.75 4.39 4.89 2dr3D1 THR 227 HB 0.07 -0.07 0.17 -0.04 4.32 4.45 2dr3D1 THR 227 HG23 0.11 0.04 -0.23 -0.04 1.22 1.10 2dr3D1 ASP 228 H 0.04 0.18 0.16 -0.55 8.40 8.23 2dr3D1 ASP 228 HA -0.08 0.14 0.53 -0.75 4.63 4.47 2dr3D1 ASP 228 HB2 -0.17 0.09 0.16 -0.04 2.71 2.76 2dr3D1 ASP 228 HB3 -0.07 -0.03 0.13 -0.04 2.70 2.69 2dr3D1 LYS 229 H 0.07 -0.09 -0.36 -0.55 8.42 7.49 2dr3D1 LYS 229 HA -0.10 0.39 0.87 -0.75 4.32 4.73 2dr3D1 LYS 229 HB2 0.01 -0.08 -0.05 -0.04 1.87 1.71 2dr3D1 LYS 229 HB3 0.07 -0.02 -0.06 -0.04 1.79 1.73 2dr3D1 LYS 229 HG2 0.12 -0.01 0.06 -0.04 1.46 1.60 2dr3D1 LYS 229 HG3 0.02 0.14 0.12 -0.04 1.46 1.70 2dr3D1 LYS 229 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 2dr3D1 LYS 229 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2dr3D1 LYS 229 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.90 2dr3D1 LYS 229 HE3 0.06 0.01 -0.03 -0.04 2.99 3.00 2dr3D1 GLY 230 H 0.14 0.12 -0.23 -0.55 8.43 7.92 2dr3D1 GLY 230 HA2 -0.02 0.02 0.23 -0.51 4.01 3.74 2dr3D1 GLY 230 HA3 0.29 0.27 0.96 -0.51 4.01 5.02 2dr3D1 ILE 231 H 0.06 0.17 0.16 -0.55 8.25 8.08 2dr3D1 ILE 231 HA 0.14 0.31 0.98 -0.75 4.18 4.86 2dr3D1 ILE 231 HB -0.10 -0.03 0.07 -0.04 1.89 1.80 2dr3D1 ILE 231 HG12 0.19 0.07 -0.08 -0.04 1.49 1.63 2dr3D1 ILE 231 HG13 0.07 -0.11 -0.14 -0.04 1.21 0.98 2dr3D1 ILE 231 HG23 -0.09 0.00 -0.27 -0.04 0.93 0.53 2dr3D1 ILE 231 HD13 0.08 0.00 -0.07 -0.04 0.88 0.85 2dr3D1 ILE 232 H 0.18 0.56 0.26 -0.55 8.25 8.70 2dr3D1 ILE 232 HA -0.08 0.19 0.90 -0.75 4.18 4.44 2dr3D1 ILE 232 HB 0.03 -0.10 0.14 -0.04 1.89 1.92 2dr3D1 ILE 232 HG12 0.00 0.10 -0.24 -0.04 1.49 1.31 2dr3D1 ILE 232 HG13 0.07 -0.02 -0.46 -0.04 1.21 0.77 2dr3D1 ILE 232 HG23 -0.38 0.01 -0.14 -0.04 0.93 0.38 2dr3D1 ILE 232 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 2dr3D1 VAL 233 H -0.10 0.63 0.16 -0.55 8.24 8.39 2dr3D1 VAL 233 HA 0.23 0.15 0.89 -0.75 4.13 4.64 2dr3D1 VAL 233 HB -0.02 -0.02 -0.01 -0.04 2.12 2.02 2dr3D1 VAL 233 HG13 0.14 0.02 -0.20 -0.04 0.97 0.89 2dr3D1 VAL 233 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 2dr3D1 TYR 234 H 0.39 0.61 0.17 -0.55 8.29 8.92 2dr3D1 TYR 234 HA 0.03 0.17 0.90 -0.75 4.56 4.90 2dr3D1 TYR 234 HB2 0.09 0.07 0.19 -0.04 3.06 3.37 2dr3D1 TYR 234 HB3 0.06 -0.09 0.04 -0.04 2.98 2.94 2dr3D1 TYR 234 HD2 0.09 0.10 -0.09 -0.04 7.15 7.21 2dr3D1 TYR 234 HE2 0.07 -0.03 -0.08 -0.04 6.85 6.77 2dr3D1 PRO 235 HA -0.60 0.12 0.39 -0.51 4.44 3.84 2dr3D1 PRO 235 HB2 -0.05 0.00 0.02 -0.04 2.28 2.21 2dr3D1 PRO 235 HB3 -0.15 0.02 0.09 -0.04 2.02 1.94 2dr3D1 PRO 235 HG2 -0.06 -0.09 0.17 -0.04 2.03 2.01 2dr3D1 PRO 235 HG3 -0.13 0.24 0.16 -0.04 2.03 2.26 2dr3D1 PRO 235 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 2dr3D1 PRO 235 HD3 -0.08 0.62 0.21 -0.04 3.65 4.37 2dr3D1 ASP 236 H 0.09 0.03 -0.33 -0.55 8.40 7.64 2dr3D1 ASP 236 HA 0.07 0.18 0.67 -0.75 4.63 4.80 2dr3D1 ASP 236 HB2 0.09 -0.01 -0.03 -0.04 2.71 2.71 2dr3D1 ASP 236 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 2dr3D1 LYS 237 H 0.19 0.39 -0.20 -0.55 8.42 8.24 2dr3D1 LYS 237 HA 0.08 0.14 0.88 -0.75 4.32 4.66 2dr3D1 LYS 237 HB2 0.14 0.09 0.09 -0.04 1.87 2.15 2dr3D1 LYS 237 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 2dr3D1 LYS 237 HG2 0.08 -0.08 -0.27 -0.04 1.46 1.14 2dr3D1 LYS 237 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 2dr3D1 LYS 237 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.52 2dr3D1 LYS 237 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.52 2dr3D1 LYS 237 HE2 0.00 0.02 0.07 -0.04 2.99 3.04 2dr3D1 LYS 237 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 2dr3D1 VAL 238 H 0.04 0.19 0.19 -0.55 8.24 8.12 2dr3D1 VAL 238 HA -0.00 0.40 1.00 -0.75 4.13 4.78 2dr3D1 VAL 238 HB 0.00 -0.07 0.04 -0.04 2.12 2.05 2dr3D1 VAL 238 HG13 -0.07 -0.00 -0.04 -0.04 0.97 0.81 2dr3D1 VAL 238 HG23 0.03 0.01 -0.28 -0.04 0.95 0.67 2dr3D1 LEU 239 H -0.03 0.68 0.24 -0.55 8.37 8.72 2dr3D1 LEU 239 HA -0.00 0.13 0.90 -0.75 4.35 4.63 2dr3D1 LEU 239 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 2dr3D1 LEU 239 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.51 2dr3D1 LEU 239 HG 0.00 -0.08 -0.45 -0.04 1.64 1.06 2dr3D1 LEU 239 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2dr3D1 LEU 239 HD23 0.00 0.01 -0.24 -0.04 0.89 0.61 2dr3D1 LYS 240 H -0.01 0.23 0.08 -0.55 8.42 8.16 2dr3D1 LYS 240 HA -0.01 0.13 0.84 -0.75 4.32 4.53 2dr3D1 LYS 240 HB2 -0.01 0.03 0.12 -0.04 1.87 1.98 2dr3D1 LYS 240 HB3 -0.00 -0.00 0.07 -0.04 1.79 1.81 2dr3D1 LYS 240 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 2dr3D1 LYS 240 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.41 2dr3D1 LYS 240 HD2 -0.01 0.03 -0.17 -0.04 1.69 1.49 2dr3D1 LYS 240 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2dr3D1 LYS 240 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2dr3D1 LYS 240 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dr3D1 ARG 241 H 0.01 0.22 0.06 -0.55 8.46 8.19 2dr3D1 ARG 241 HA 0.01 0.15 0.44 -0.75 4.34 4.18 2dr3D1 ARG 241 HB2 0.03 -0.09 0.03 -0.04 1.90 1.83 2dr3D1 ARG 241 HB3 0.02 0.03 -0.00 -0.04 1.80 1.81 2dr3D1 ARG 241 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 2dr3D1 ARG 241 HG3 0.02 0.06 -0.08 -0.04 1.67 1.64 2dr3D1 ARG 241 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.10 2dr3D1 ARG 241 HD3 0.06 0.02 -0.13 -0.04 3.22 3.13 2dr3D1 GLY 242 H 0.01 0.12 -0.13 -0.55 8.43 7.88 2dr3D1 GLY 242 HA2 0.01 0.03 0.24 -0.51 4.01 3.77 2dr3D1 GLY 242 HA3 0.01 0.21 0.80 -0.51 4.01 4.51 2dr3D1 LYS 243 H 0.02 -0.04 -0.20 -0.55 8.42 7.65 2dr3D1 LYS 243 HA 0.03 0.28 0.68 -0.75 4.32 4.55 2dr3D1 LYS 243 HB2 0.05 -0.03 -0.03 -0.04 1.87 1.82 2dr3D1 LYS 243 HB3 0.05 0.04 0.01 -0.04 1.79 1.86 2dr3D1 LYS 243 HG2 0.02 0.05 -0.10 -0.04 1.46 1.40 2dr3D1 LYS 243 HG3 0.02 0.00 -0.35 -0.04 1.46 1.10 2dr3D1 LYS 243 HD2 0.03 0.01 -0.04 -0.04 1.69 1.64 2dr3D1 LYS 243 HD3 0.02 0.01 -0.07 -0.04 1.68 1.61 2dr3D1 LYS 243 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 2dr3D1 LYS 243 HE3 0.03 0.01 -0.06 -0.04 2.99 2.94