============================================================================= 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 15 0.900 12.293 7.602 138.484 -99.200 -91.000 PHE 37 1.000 1.098 -2.891 132.854 -99.200 -91.000 PHE 41 1.000 -1.166 2.610 127.960 -99.200 -91.000 TRP 43 1.040 -11.236 1.793 132.848 -99.200 -91.000 TRP6 43 1.020 -13.370 1.872 131.836 -99.200 -91.000 TYR 54 0.840 -6.967 -5.470 123.428 -99.200 -91.000 HIS 60 0.900 -14.864 -11.156 117.263 -99.200 -91.000 PHE 71 1.000 -10.128 -7.726 135.293 -99.200 -91.000 TRP 73 1.040 -11.414 -1.551 133.916 -99.200 -91.000 TRP6 73 1.020 -9.576 -3.017 133.645 -99.200 -91.000 TYR 78 0.840 -15.371 5.764 128.082 -99.200 -91.000 PHE 84 1.000 -11.276 0.559 123.439 -99.200 -91.000 PHE 90 1.000 -9.553 -14.591 117.689 -99.200 -91.000 TYR 98 0.840 -19.087 -3.878 110.263 -99.200 -91.000 TYR 101 0.840 -11.686 0.938 112.921 -99.200 -91.000 HIS 104 0.900 -10.887 -8.080 105.298 -99.200 -91.000 PHE 112 1.000 -1.357 -5.190 112.751 -99.200 -91.000 TYR 137 0.840 7.241 -10.860 116.130 -99.200 -91.000 PHE 164 1.000 4.313 -2.542 119.294 -99.200 -91.000 PHE 171 1.000 13.622 -8.605 128.712 -99.200 -91.000 HIS 177 0.900 18.939 -6.117 121.176 -99.200 -91.000 TRP 201 1.040 16.366 -5.812 131.724 -99.200 -91.000 TRP6 201 1.020 16.244 -7.358 133.502 -99.200 -91.000 HIS 208 0.900 14.233 2.417 134.149 -99.200 -91.000 HIS 213 0.900 9.502 -1.516 142.528 -99.200 -91.000 PHE 215 1.000 2.166 -7.896 138.831 -99.200 -91.000 TYR 225 0.840 1.248 -3.879 146.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dr3A1 ARG 3 HA 0.00 -0.07 0.15 -0.75 4.34 3.67 2dr3A1 ARG 3 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.94 2dr3A1 ARG 3 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.79 2dr3A1 ARG 3 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.55 2dr3A1 ARG 3 HG3 -0.00 0.07 -0.22 -0.04 1.67 1.47 2dr3A1 ARG 3 HD2 -0.01 0.03 0.03 -0.04 3.22 3.24 2dr3A1 ARG 3 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.15 2dr3A1 ARG 4 H -0.00 0.13 0.09 -0.55 8.46 8.13 2dr3A1 ARG 4 HA 0.01 0.25 0.59 -0.75 4.34 4.43 2dr3A1 ARG 4 HB2 0.01 -0.03 -0.27 -0.04 1.90 1.56 2dr3A1 ARG 4 HB3 0.01 -0.20 -0.44 -0.04 1.80 1.13 2dr3A1 ARG 4 HG2 0.01 -0.11 -0.56 -0.04 1.67 0.98 2dr3A1 ARG 4 HG3 0.02 -0.04 -0.38 -0.04 1.67 1.23 2dr3A1 ARG 4 HD2 0.01 0.12 -0.50 -0.04 3.22 2.81 2dr3A1 ARG 4 HD3 0.01 0.25 -0.06 -0.04 3.22 3.37 2dr3A1 VAL 5 H 0.02 0.24 0.02 -0.55 8.24 7.98 2dr3A1 VAL 5 HA 0.01 0.18 0.82 -0.75 4.13 4.38 2dr3A1 VAL 5 HB 0.10 -0.12 0.11 -0.04 2.12 2.17 2dr3A1 VAL 5 HG13 0.09 0.00 -0.19 -0.04 0.97 0.84 2dr3A1 VAL 5 HG23 0.03 0.05 -0.21 -0.04 0.95 0.79 2dr3A1 LYS 6 H -0.01 0.25 0.03 -0.55 8.42 8.14 2dr3A1 LYS 6 HA 0.01 0.01 0.69 -0.75 4.32 4.28 2dr3A1 LYS 6 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 2dr3A1 LYS 6 HB3 -0.03 -0.12 0.00 -0.04 1.79 1.60 2dr3A1 LYS 6 HG2 -0.01 0.09 -0.00 -0.04 1.46 1.50 2dr3A1 LYS 6 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 2dr3A1 LYS 6 HD2 -0.02 0.05 -0.00 -0.04 1.69 1.67 2dr3A1 LYS 6 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.52 2dr3A1 LYS 6 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 2dr3A1 LYS 6 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2dr3A1 THR 7 H 0.04 0.14 0.20 -0.55 8.28 8.11 2dr3A1 THR 7 HA 0.21 0.18 0.31 -0.75 4.39 4.34 2dr3A1 THR 7 HB -0.01 0.02 0.06 -0.04 4.32 4.35 2dr3A1 THR 7 HG23 0.07 0.04 0.03 -0.04 1.22 1.31 2dr3A1 GLY 8 H -0.04 -0.02 -0.43 -0.55 8.43 7.40 2dr3A1 GLY 8 HA2 -0.05 -0.00 0.19 -0.51 4.01 3.64 2dr3A1 GLY 8 HA3 -0.08 0.23 0.45 -0.51 4.01 4.09 2dr3A1 ILE 9 H -0.11 -0.04 -0.88 -0.55 8.25 6.67 2dr3A1 ILE 9 HA -0.11 0.24 0.42 -0.75 4.18 3.98 2dr3A1 ILE 9 HB -0.25 -0.16 0.01 -0.04 1.89 1.44 2dr3A1 ILE 9 HG12 -0.31 0.05 -0.07 -0.04 1.49 1.12 2dr3A1 ILE 9 HG13 -0.26 0.14 -0.17 -0.04 1.21 0.88 2dr3A1 ILE 9 HG23 -0.25 0.03 -0.18 -0.04 0.93 0.48 2dr3A1 ILE 9 HD13 -1.13 0.01 -0.02 -0.04 0.88 -0.30 2dr3A1 PRO 10 HA -0.05 -0.05 0.40 -0.51 4.44 4.23 2dr3A1 PRO 10 HB2 -0.08 -0.07 0.26 -0.04 2.28 2.35 2dr3A1 PRO 10 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 2dr3A1 PRO 10 HG2 -0.01 0.06 0.13 -0.04 2.03 2.18 2dr3A1 PRO 10 HG3 -0.01 0.06 0.15 -0.04 2.03 2.19 2dr3A1 PRO 10 HD2 -0.05 0.29 0.29 -0.04 3.68 4.17 2dr3A1 PRO 10 HD3 -0.03 0.34 0.38 -0.04 3.65 4.31 2dr3A1 GLY 11 H -0.05 0.10 0.15 -0.55 8.43 8.08 2dr3A1 GLY 11 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.82 2dr3A1 GLY 11 HA3 -0.10 0.34 0.64 -0.51 4.01 4.39 2dr3A1 VAL 12 H -0.07 0.61 -0.39 -0.55 8.24 7.84 2dr3A1 VAL 12 HA -0.02 0.10 0.35 -0.75 4.13 3.80 2dr3A1 VAL 12 HB -0.07 0.09 0.07 -0.04 2.12 2.17 2dr3A1 VAL 12 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 2dr3A1 VAL 12 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 2dr3A1 ASP 13 H -0.03 0.20 -0.11 -0.55 8.40 7.91 2dr3A1 ASP 13 HA 0.01 0.11 0.25 -0.75 4.63 4.24 2dr3A1 ASP 13 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.57 2dr3A1 ASP 13 HB3 0.00 0.18 -0.24 -0.04 2.70 2.60 2dr3A1 GLU 14 H -0.01 0.05 -0.42 -0.55 8.60 7.68 2dr3A1 GLU 14 HA 0.04 0.08 0.59 -0.75 4.29 4.25 2dr3A1 GLU 14 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 2dr3A1 GLU 14 HB3 -0.02 0.13 0.04 -0.04 1.99 2.10 2dr3A1 GLU 14 HG2 0.02 0.05 -0.20 -0.04 2.34 2.17 2dr3A1 GLU 14 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dr3A1 ILE 15 H -0.01 0.31 -0.23 -0.55 8.25 7.77 2dr3A1 ILE 15 HA 0.04 0.04 0.61 -0.75 4.18 4.11 2dr3A1 ILE 15 HB -0.02 0.07 0.21 -0.04 1.89 2.11 2dr3A1 ILE 15 HG12 -0.26 -0.01 0.07 -0.04 1.49 1.25 2dr3A1 ILE 15 HG13 -0.21 0.04 0.03 -0.04 1.21 1.03 2dr3A1 ILE 15 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2dr3A1 ILE 15 HD13 -0.16 -0.02 -0.14 -0.04 0.88 0.53 2dr3A1 LEU 16 H 0.02 0.36 -0.21 -0.55 8.37 7.99 2dr3A1 LEU 16 HA -0.05 0.16 0.78 -0.75 4.35 4.49 2dr3A1 LEU 16 HB2 0.01 -0.16 -0.01 -0.04 1.64 1.43 2dr3A1 LEU 16 HB3 -0.01 0.22 0.00 -0.04 1.64 1.81 2dr3A1 LEU 16 HG -0.01 0.07 -0.08 -0.04 1.64 1.58 2dr3A1 LEU 16 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.65 2dr3A1 LEU 16 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.65 2dr3A1 HIS 17 H 0.22 0.21 -0.81 -0.55 8.41 7.48 2dr3A1 HIS 17 HA 0.00 -0.03 0.33 -0.75 4.63 4.18 2dr3A1 HIS 17 HB2 0.03 0.35 -0.23 -0.04 3.26 3.37 2dr3A1 HIS 17 HB3 0.01 -0.09 0.18 -0.04 3.20 3.25 2dr3A1 HIS 17 HD2 0.02 0.33 0.04 -0.04 6.97 7.31 2dr3A1 HIS 17 HE1 -0.03 -0.04 -0.22 -0.04 7.75 7.42 2dr3A1 GLY 18 H 0.07 0.57 0.01 -0.55 8.43 8.53 2dr3A1 GLY 18 HA2 0.02 -0.13 0.25 -0.51 4.01 3.65 2dr3A1 GLY 18 HA3 0.04 0.26 0.82 -0.51 4.01 4.62 2dr3A1 GLY 19 H 0.04 0.44 -0.38 -0.55 8.43 7.98 2dr3A1 GLY 19 HA2 0.01 -0.18 0.25 -0.51 4.01 3.59 2dr3A1 GLY 19 HA3 0.02 0.17 0.74 -0.51 4.01 4.43 2dr3A1 ILE 20 H 0.03 0.34 0.22 -0.55 8.25 8.29 2dr3A1 ILE 20 HA -0.02 0.17 0.53 -0.75 4.18 4.11 2dr3A1 ILE 20 HB 0.03 -0.02 0.10 -0.04 1.89 1.95 2dr3A1 ILE 20 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.34 2dr3A1 ILE 20 HG13 -0.02 -0.12 0.03 -0.04 1.21 1.06 2dr3A1 ILE 20 HG23 -0.06 0.07 -0.17 -0.04 0.93 0.73 2dr3A1 ILE 20 HD13 -0.18 -0.00 -0.08 -0.04 0.88 0.57 2dr3A1 PRO 21 HA -0.00 0.24 0.54 -0.51 4.44 4.71 2dr3A1 PRO 21 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.18 2dr3A1 PRO 21 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 2dr3A1 PRO 21 HG2 -0.01 0.19 -0.01 -0.04 2.03 2.17 2dr3A1 PRO 21 HG3 0.00 0.12 0.00 -0.04 2.03 2.12 2dr3A1 PRO 21 HD2 -0.03 -0.03 0.15 -0.04 3.68 3.72 2dr3A1 PRO 21 HD3 -0.02 0.24 0.26 -0.04 3.65 4.10 2dr3A1 GLU 22 H -0.00 0.28 0.08 -0.55 8.60 8.41 2dr3A1 GLU 22 HA 0.00 0.01 0.30 -0.75 4.29 3.84 2dr3A1 GLU 22 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 2dr3A1 GLU 22 HB3 -0.00 0.05 -0.06 -0.04 1.99 1.94 2dr3A1 GLU 22 HG2 0.00 -0.02 -0.22 -0.04 2.34 2.06 2dr3A1 GLU 22 HG3 -0.00 -0.00 -0.09 -0.04 2.34 2.21 2dr3A1 ARG 23 H -0.01 0.19 -0.05 -0.55 8.46 8.04 2dr3A1 ARG 23 HA -0.02 0.43 0.25 -0.75 4.34 4.25 2dr3A1 ARG 23 HB2 -0.01 0.31 0.08 -0.04 1.90 2.23 2dr3A1 ARG 23 HB3 -0.02 -0.14 0.15 -0.04 1.80 1.76 2dr3A1 ARG 23 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 2dr3A1 ARG 23 HG3 -0.01 0.11 0.08 -0.04 1.67 1.81 2dr3A1 ARG 23 HD2 -0.01 -0.01 -0.26 -0.04 3.22 2.90 2dr3A1 ARG 23 HD3 -0.01 -0.01 -0.38 -0.04 3.22 2.78 2dr3A1 ASN 24 H -0.03 0.32 -0.60 -0.55 8.53 7.67 2dr3A1 ASN 24 HA -0.06 -0.00 0.43 -0.75 4.76 4.37 2dr3A1 ASN 24 HB2 -0.05 0.61 0.06 -0.04 2.88 3.46 2dr3A1 ASN 24 HB3 -0.08 -0.18 -0.17 -0.04 2.79 2.31 2dr3A1 ASN 24 HD21 -0.04 0.27 -0.03 -0.04 7.03 7.19 2dr3A1 ASN 24 HD22 -0.06 -0.15 -0.12 -0.04 7.74 7.37 2dr3A1 VAL 25 H -0.13 0.13 0.21 -0.55 8.24 7.90 2dr3A1 VAL 25 HA -0.32 0.11 0.90 -0.75 4.13 4.07 2dr3A1 VAL 25 HB -0.23 -0.06 0.22 -0.04 2.12 2.00 2dr3A1 VAL 25 HG13 -1.10 -0.03 -0.20 -0.04 0.97 -0.40 2dr3A1 VAL 25 HG23 -0.22 0.05 -0.05 -0.04 0.95 0.68 2dr3A1 VAL 26 H -0.27 0.97 0.25 -0.55 8.24 8.64 2dr3A1 VAL 26 HA -0.17 0.06 0.93 -0.75 4.13 4.20 2dr3A1 VAL 26 HB -0.23 0.06 0.16 -0.04 2.12 2.07 2dr3A1 VAL 26 HG13 -0.17 -0.03 -0.35 -0.04 0.97 0.38 2dr3A1 VAL 26 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.64 2dr3A1 LEU 27 H -0.14 0.87 0.31 -0.55 8.37 8.86 2dr3A1 LEU 27 HA -0.01 0.14 0.79 -0.75 4.35 4.52 2dr3A1 LEU 27 HB2 -0.03 0.02 0.11 -0.04 1.64 1.70 2dr3A1 LEU 27 HB3 -0.12 -0.01 0.28 -0.04 1.64 1.74 2dr3A1 LEU 27 HG -0.01 0.00 -0.23 -0.04 1.64 1.37 2dr3A1 LEU 27 HD13 0.12 0.01 -0.12 -0.04 0.93 0.90 2dr3A1 LEU 27 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.68 2dr3A1 LEU 28 H -0.05 0.66 0.30 -0.55 8.37 8.74 2dr3A1 LEU 28 HA -0.19 0.35 1.00 -0.75 4.35 4.76 2dr3A1 LEU 28 HB2 -0.24 0.02 -0.01 -0.04 1.64 1.37 2dr3A1 LEU 28 HB3 -0.11 -0.11 0.19 -0.04 1.64 1.56 2dr3A1 LEU 28 HG -0.24 -0.03 -0.12 -0.04 1.64 1.21 2dr3A1 LEU 28 HD13 -0.71 0.08 -0.05 -0.04 0.93 0.21 2dr3A1 LEU 28 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.46 2dr3A1 SER 29 H -0.06 0.45 0.25 -0.55 8.46 8.55 2dr3A1 SER 29 HA 0.01 0.29 1.27 -0.75 4.49 5.31 2dr3A1 SER 29 HB2 0.09 0.05 0.10 -0.04 3.95 4.15 2dr3A1 SER 29 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 2dr3A1 GLY 30 H 0.03 0.40 0.34 -0.55 8.43 8.65 2dr3A1 GLY 30 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 2dr3A1 GLY 30 HA3 0.04 0.12 0.60 -0.51 4.01 4.26 2dr3A1 GLY 31 H 0.03 0.15 0.19 -0.55 8.43 8.25 2dr3A1 GLY 31 HA2 0.01 0.37 0.66 -0.51 4.01 4.54 2dr3A1 GLY 31 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 2dr3A1 PRO 32 HA 0.04 -0.08 0.52 -0.51 4.44 4.42 2dr3A1 PRO 32 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 2dr3A1 PRO 32 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 2dr3A1 PRO 32 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 2dr3A1 PRO 32 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2dr3A1 PRO 32 HD2 0.01 0.15 0.29 -0.04 3.68 4.10 2dr3A1 PRO 32 HD3 0.02 0.18 0.26 -0.04 3.65 4.06 2dr3A1 GLY 33 H 0.06 0.04 0.18 -0.55 8.43 8.16 2dr3A1 GLY 33 HA2 0.07 -0.05 0.32 -0.51 4.01 3.83 2dr3A1 GLY 33 HA3 0.05 0.16 0.37 -0.51 4.01 4.08 2dr3A1 THR 34 H 0.08 0.16 -0.18 -0.55 8.28 7.79 2dr3A1 THR 34 HA 0.10 0.27 0.61 -0.75 4.39 4.62 2dr3A1 THR 34 HB 0.15 -0.00 -0.20 -0.04 4.32 4.22 2dr3A1 THR 34 HG23 0.06 0.02 -0.25 -0.04 1.22 1.01 2dr3A1 GLY 35 H 0.13 -0.07 -0.15 -0.55 8.43 7.79 2dr3A1 GLY 35 HA2 0.17 -0.02 0.20 -0.51 4.01 3.85 2dr3A1 GLY 35 HA3 0.27 0.34 0.68 -0.51 4.01 4.78 2dr3A1 LYS 36 H 0.09 0.11 -0.09 -0.55 8.42 7.98 2dr3A1 LYS 36 HA 0.01 0.16 0.25 -0.75 4.32 3.99 2dr3A1 LYS 36 HB2 0.06 -0.08 -0.01 -0.04 1.87 1.80 2dr3A1 LYS 36 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 2dr3A1 LYS 36 HG2 -0.04 0.09 -0.21 -0.04 1.46 1.26 2dr3A1 LYS 36 HG3 0.04 -0.11 -0.11 -0.04 1.46 1.25 2dr3A1 LYS 36 HD2 -0.00 0.16 -0.06 -0.04 1.69 1.74 2dr3A1 LYS 36 HD3 0.01 0.04 -0.19 -0.04 1.68 1.50 2dr3A1 LYS 36 HE2 0.04 -0.17 -0.10 -0.04 2.99 2.71 2dr3A1 LYS 36 HE3 0.02 0.08 -0.09 -0.04 2.99 2.96 2dr3A1 THR 37 H 0.13 0.01 -0.25 -0.55 8.28 7.63 2dr3A1 THR 37 HA 0.18 0.12 0.43 -0.75 4.39 4.37 2dr3A1 THR 37 HB 0.15 -0.04 0.03 -0.04 4.32 4.41 2dr3A1 THR 37 HG23 0.20 0.03 -0.21 -0.04 1.22 1.20 2dr3A1 ILE 38 H 0.16 0.04 -0.17 -0.55 8.25 7.73 2dr3A1 ILE 38 HA 0.14 0.10 0.36 -0.75 4.18 4.03 2dr3A1 ILE 38 HB 0.09 0.05 0.06 -0.04 1.89 2.05 2dr3A1 ILE 38 HG12 0.07 0.09 -0.04 -0.04 1.49 1.57 2dr3A1 ILE 38 HG13 0.16 -0.17 -0.00 -0.04 1.21 1.15 2dr3A1 ILE 38 HG23 -0.36 0.02 -0.07 -0.04 0.93 0.48 2dr3A1 ILE 38 HD13 0.20 0.03 -0.06 -0.04 0.88 1.01 2dr3A1 PHE 39 H 0.25 0.59 -0.22 -0.55 8.34 8.40 2dr3A1 PHE 39 HA -0.00 0.03 0.35 -0.75 4.62 4.24 2dr3A1 PHE 39 HB2 -0.05 0.07 -0.00 -0.04 3.15 3.12 2dr3A1 PHE 39 HB3 -0.01 0.03 0.06 -0.04 3.06 3.09 2dr3A1 PHE 39 HD2 -0.15 0.02 -0.36 -0.04 7.28 6.74 2dr3A1 PHE 39 HE2 -0.20 0.02 -0.13 -0.04 7.38 7.03 2dr3A1 PHE 39 HZ -0.14 0.01 -0.11 -0.04 7.32 7.05 2dr3A1 SER 40 H 0.30 0.51 -0.11 -0.55 8.46 8.61 2dr3A1 SER 40 HA 0.29 0.09 0.47 -0.75 4.49 4.59 2dr3A1 SER 40 HB2 0.16 -0.03 0.05 -0.04 3.95 4.09 2dr3A1 SER 40 HB3 0.16 0.02 0.09 -0.04 3.93 4.16 2dr3A1 GLN 41 H 0.20 0.42 -0.34 -0.55 8.47 8.20 2dr3A1 GLN 41 HA 0.22 0.03 0.51 -0.75 4.36 4.36 2dr3A1 GLN 41 HB2 0.27 0.12 0.15 -0.04 2.15 2.65 2dr3A1 GLN 41 HB3 0.23 -0.02 -0.03 -0.04 2.02 2.17 2dr3A1 GLN 41 HG2 0.15 -0.04 -0.01 -0.04 2.40 2.45 2dr3A1 GLN 41 HG3 0.40 -0.01 -0.02 -0.04 2.39 2.72 2dr3A1 GLN 41 HE21 0.26 -0.05 -0.20 -0.04 6.97 6.95 2dr3A1 GLN 41 HE22 0.40 0.09 -0.09 -0.04 7.69 8.05 2dr3A1 GLN 42 H -0.10 0.50 -0.14 -0.55 8.47 8.18 2dr3A1 GLN 42 HA -1.21 0.03 0.40 -0.75 4.36 2.83 2dr3A1 GLN 42 HB2 -0.12 0.11 0.18 -0.04 2.15 2.28 2dr3A1 GLN 42 HB3 -0.28 0.07 0.09 -0.04 2.02 1.86 2dr3A1 GLN 42 HG2 -0.20 0.03 -0.02 -0.04 2.40 2.16 2dr3A1 GLN 42 HG3 -0.25 0.04 0.07 -0.04 2.39 2.20 2dr3A1 GLN 42 HE21 0.01 0.25 0.10 -0.04 6.97 7.29 2dr3A1 GLN 42 HE22 -0.01 0.04 -0.00 -0.04 7.69 7.68 2dr3A1 PHE 43 H -0.01 0.34 -0.25 -0.55 8.34 7.87 2dr3A1 PHE 43 HA -0.21 0.14 0.42 -0.75 4.62 4.22 2dr3A1 PHE 43 HB2 -0.13 -0.03 0.09 -0.04 3.15 3.04 2dr3A1 PHE 43 HB3 -0.03 0.11 0.14 -0.04 3.06 3.25 2dr3A1 PHE 43 HD2 -0.04 -0.05 -0.05 -0.04 7.28 7.11 2dr3A1 PHE 43 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.20 2dr3A1 PHE 43 HZ -0.04 0.11 -0.13 -0.04 7.32 7.23 2dr3A1 LEU 44 H 0.04 0.32 -0.29 -0.55 8.37 7.89 2dr3A1 LEU 44 HA -0.35 0.09 0.38 -0.75 4.35 3.72 2dr3A1 LEU 44 HB2 0.09 0.06 0.11 -0.04 1.64 1.86 2dr3A1 LEU 44 HB3 0.15 -0.03 -0.10 -0.04 1.64 1.62 2dr3A1 LEU 44 HG 0.27 0.16 0.00 -0.04 1.64 2.04 2dr3A1 LEU 44 HD13 0.47 -0.04 -0.16 -0.04 0.93 1.15 2dr3A1 LEU 44 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.66 2dr3A1 TRP 45 H -0.21 0.62 -0.10 -0.55 7.97 7.73 2dr3A1 TRP 45 HA -0.53 -0.03 0.34 -0.75 4.62 3.64 2dr3A1 TRP 45 HB2 -0.94 -0.05 0.05 -0.04 3.23 2.24 2dr3A1 TRP 45 HB3 -1.20 0.08 0.15 -0.04 3.23 2.22 2dr3A1 TRP 45 HD1 -0.63 0.05 -0.15 -0.04 7.22 6.44 2dr3A1 TRP 45 HE1 0.02 0.03 -0.07 -0.04 10.20 10.14 2dr3A1 TRP 45 HE3 -0.38 -0.02 -0.14 -0.04 7.59 7.01 2dr3A1 TRP 45 HZ2 0.14 0.06 0.04 -0.04 7.44 7.64 2dr3A1 TRP 45 HZ3 -0.10 0.00 -0.52 -0.04 7.13 6.48 2dr3A1 TRP 45 HH2 0.17 0.01 0.04 -0.04 7.19 7.37 2dr3A1 ASN 46 H -0.30 0.77 -0.08 -0.55 8.53 8.38 2dr3A1 ASN 46 HA -0.39 -0.05 0.41 -0.75 4.76 3.98 2dr3A1 ASN 46 HB2 -0.23 0.25 0.14 -0.04 2.88 3.00 2dr3A1 ASN 46 HB3 -0.18 -0.09 -0.05 -0.04 2.79 2.43 2dr3A1 ASN 46 HD21 -0.09 -0.10 -0.27 -0.04 7.03 6.53 2dr3A1 ASN 46 HD22 -0.13 0.54 0.10 -0.04 7.74 8.20 2dr3A1 GLY 47 H -0.41 0.29 -0.52 -0.55 8.43 7.25 2dr3A1 GLY 47 HA2 -0.30 -0.02 0.33 -0.51 4.01 3.51 2dr3A1 GLY 47 HA3 -0.38 0.07 0.30 -0.51 4.01 3.50 2dr3A1 LEU 48 H -0.52 0.37 -0.17 -0.55 8.37 7.50 2dr3A1 LEU 48 HA -0.29 0.15 0.40 -0.75 4.35 3.85 2dr3A1 LEU 48 HB2 -1.18 0.12 0.16 -0.04 1.64 0.69 2dr3A1 LEU 48 HB3 -1.24 -0.11 -0.02 -0.04 1.64 0.23 2dr3A1 LEU 48 HG -0.42 0.17 0.00 -0.04 1.64 1.35 2dr3A1 LEU 48 HD13 -0.88 -0.07 -0.08 -0.04 0.93 -0.14 2dr3A1 LEU 48 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.74 2dr3A1 LYS 49 H -0.73 0.46 -0.05 -0.55 8.42 7.55 2dr3A1 LYS 49 HA -0.26 -0.02 0.39 -0.75 4.32 3.68 2dr3A1 LYS 49 HB2 -0.42 0.13 0.15 -0.04 1.87 1.68 2dr3A1 LYS 49 HB3 -0.20 -0.04 0.04 -0.04 1.79 1.55 2dr3A1 LYS 49 HG2 -0.31 -0.05 0.06 -0.04 1.46 1.13 2dr3A1 LYS 49 HG3 -0.98 0.04 0.03 -0.04 1.46 0.51 2dr3A1 LYS 49 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2dr3A1 LYS 49 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 2dr3A1 LYS 49 HE2 0.15 -0.03 0.02 -0.04 2.99 3.09 2dr3A1 LYS 49 HE3 0.53 0.01 0.00 -0.04 2.99 3.49 2dr3A1 MET 50 H -0.24 0.36 -0.69 -0.55 8.47 7.35 2dr3A1 MET 50 HA -0.10 0.08 0.77 -0.75 4.52 4.51 2dr3A1 MET 50 HB2 -0.15 0.12 0.07 -0.04 2.15 2.16 2dr3A1 MET 50 HB3 -0.10 -0.09 0.16 -0.04 2.03 1.97 2dr3A1 MET 50 HG2 -0.11 -0.09 -0.06 -0.04 2.63 2.33 2dr3A1 MET 50 HG3 -0.18 0.26 -0.04 -0.04 2.56 2.56 2dr3A1 MET 50 HE3 -0.06 -0.05 -0.01 -0.04 2.10 1.94 2dr3A1 GLY 51 H -0.12 0.63 -0.24 -0.55 8.43 8.15 2dr3A1 GLY 51 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.78 2dr3A1 GLY 51 HA3 -0.05 -0.01 0.48 -0.51 4.01 3.92 2dr3A1 GLU 52 H -0.14 0.60 0.02 -0.55 8.60 8.53 2dr3A1 GLU 52 HA -0.07 0.23 0.96 -0.75 4.29 4.66 2dr3A1 GLU 52 HB2 -0.17 0.06 0.15 -0.04 2.09 2.08 2dr3A1 GLU 52 HB3 -0.12 -0.06 -0.00 -0.04 1.99 1.77 2dr3A1 GLU 52 HG2 -0.07 0.04 -0.03 -0.04 2.34 2.24 2dr3A1 GLU 52 HG3 -0.09 0.09 -0.24 -0.04 2.34 2.06 2dr3A1 PRO 53 HA 0.01 0.33 0.52 -0.51 4.44 4.78 2dr3A1 PRO 53 HB2 -0.03 -0.28 -0.05 -0.04 2.28 1.89 2dr3A1 PRO 53 HB3 -0.01 0.09 -0.13 -0.04 2.02 1.92 2dr3A1 PRO 53 HG2 -0.02 0.27 0.09 -0.04 2.03 2.34 2dr3A1 PRO 53 HG3 -0.00 0.00 0.10 -0.04 2.03 2.09 2dr3A1 PRO 53 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 2dr3A1 PRO 53 HD3 -0.04 0.35 0.34 -0.04 3.65 4.26 2dr3A1 GLY 54 H 0.08 0.49 0.37 -0.55 8.43 8.82 2dr3A1 GLY 54 HA2 -0.02 0.36 1.06 -0.51 4.01 4.90 2dr3A1 GLY 54 HA3 0.11 -0.02 0.32 -0.51 4.01 3.91 2dr3A1 ILE 55 H -0.02 0.53 0.31 -0.55 8.25 8.52 2dr3A1 ILE 55 HA -0.43 0.20 1.05 -0.75 4.18 4.25 2dr3A1 ILE 55 HB -0.09 0.01 0.05 -0.04 1.89 1.81 2dr3A1 ILE 55 HG12 -0.24 -0.01 -0.22 -0.04 1.49 0.97 2dr3A1 ILE 55 HG13 -0.13 0.02 -0.55 -0.04 1.21 0.51 2dr3A1 ILE 55 HG23 -0.20 -0.05 -0.35 -0.04 0.93 0.29 2dr3A1 ILE 55 HD13 -0.17 0.04 -0.45 -0.04 0.88 0.26 2dr3A1 TYR 56 H -0.24 0.66 0.29 -0.55 8.29 8.44 2dr3A1 TYR 56 HA 0.05 0.19 1.03 -0.75 4.56 5.07 2dr3A1 TYR 56 HB2 0.27 0.06 0.01 -0.04 3.06 3.36 2dr3A1 TYR 56 HB3 0.10 -0.03 0.23 -0.04 2.98 3.23 2dr3A1 TYR 56 HD2 0.11 -0.01 -0.25 -0.04 7.15 6.96 2dr3A1 TYR 56 HE2 0.09 -0.05 -0.09 -0.04 6.85 6.76 2dr3A1 VAL 57 H -0.19 0.86 0.33 -0.55 8.24 8.70 2dr3A1 VAL 57 HA -0.03 0.08 0.88 -0.75 4.13 4.30 2dr3A1 VAL 57 HB -0.00 -0.10 0.26 -0.04 2.12 2.23 2dr3A1 VAL 57 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 2dr3A1 VAL 57 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.76 2dr3A1 ALA 58 H 0.13 0.50 0.28 -0.55 8.40 8.77 2dr3A1 ALA 58 HA 0.16 0.23 0.90 -0.75 4.34 4.88 2dr3A1 ALA 58 HB3 0.24 -0.02 0.08 -0.04 1.41 1.67 2dr3A1 LEU 59 H 0.11 0.39 0.51 -0.55 8.37 8.84 2dr3A1 LEU 59 HA 0.22 0.22 0.48 -0.75 4.35 4.53 2dr3A1 LEU 59 HB2 0.07 -0.25 0.16 -0.04 1.64 1.58 2dr3A1 LEU 59 HB3 0.10 0.06 0.13 -0.04 1.64 1.88 2dr3A1 LEU 59 HG 0.16 0.05 -0.26 -0.04 1.64 1.55 2dr3A1 LEU 59 HD13 0.08 -0.02 -0.55 -0.04 0.93 0.40 2dr3A1 LEU 59 HD23 0.05 0.05 -0.07 -0.04 0.89 0.88 2dr3A1 GLU 60 H 0.11 -0.01 0.30 -0.55 8.60 8.46 2dr3A1 GLU 60 HA 0.21 0.25 0.81 -0.75 4.29 4.80 2dr3A1 GLU 60 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 2dr3A1 GLU 60 HB3 0.07 0.04 0.02 -0.04 1.99 2.09 2dr3A1 GLU 60 HG2 0.07 -0.01 -0.26 -0.04 2.34 2.10 2dr3A1 GLU 60 HG3 0.06 0.00 -0.10 -0.04 2.34 2.26 2dr3A1 GLU 61 H -0.12 0.06 0.07 -0.55 8.60 8.06 2dr3A1 GLU 61 HA -0.91 0.25 0.76 -0.75 4.29 3.63 2dr3A1 GLU 61 HB2 -0.12 -0.04 -0.10 -0.04 2.09 1.79 2dr3A1 GLU 61 HB3 -0.20 -0.00 0.01 -0.04 1.99 1.76 2dr3A1 GLU 61 HG2 -0.08 0.14 -0.14 -0.04 2.34 2.21 2dr3A1 GLU 61 HG3 -0.04 -0.13 -0.46 -0.04 2.34 1.67 2dr3A1 HIS 62 H -0.52 0.18 0.08 -0.55 8.41 7.60 2dr3A1 HIS 62 HA -0.07 0.17 0.63 -0.75 4.63 4.61 2dr3A1 HIS 62 HB2 0.20 0.08 0.05 -0.04 3.26 3.54 2dr3A1 HIS 62 HB3 -0.03 -0.04 0.11 -0.04 3.20 3.20 2dr3A1 HIS 62 HD2 0.27 -0.05 0.01 -0.04 6.97 7.16 2dr3A1 HIS 62 HE1 0.05 0.10 -0.04 -0.04 7.75 7.82 2dr3A1 PRO 63 HA -0.07 0.04 0.38 -0.51 4.44 4.28 2dr3A1 PRO 63 HB2 -0.13 0.07 0.03 -0.04 2.28 2.21 2dr3A1 PRO 63 HB3 -0.05 0.07 0.04 -0.04 2.02 2.04 2dr3A1 PRO 63 HG2 -0.28 0.13 0.03 -0.04 2.03 1.87 2dr3A1 PRO 63 HG3 -0.11 0.05 -0.14 -0.04 2.03 1.79 2dr3A1 PRO 63 HD2 -1.13 0.11 0.22 -0.04 3.68 2.85 2dr3A1 PRO 63 HD3 -0.20 0.18 0.19 -0.04 3.65 3.78 2dr3A1 VAL 64 H 0.46 0.15 -0.29 -0.55 8.24 8.01 2dr3A1 VAL 64 HA 0.09 0.09 0.38 -0.75 4.13 3.93 2dr3A1 VAL 64 HB 0.16 -0.03 -0.04 -0.04 2.12 2.17 2dr3A1 VAL 64 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 2dr3A1 VAL 64 HG23 0.22 0.02 0.01 -0.04 0.95 1.16 2dr3A1 GLN 65 H 0.10 0.28 -0.31 -0.55 8.47 7.99 2dr3A1 GLN 65 HA 0.00 0.14 0.68 -0.75 4.36 4.42 2dr3A1 GLN 65 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 2dr3A1 GLN 65 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 2dr3A1 GLN 65 HG2 0.05 -0.09 0.04 -0.04 2.40 2.36 2dr3A1 GLN 65 HG3 -0.03 -0.05 0.07 -0.04 2.39 2.33 2dr3A1 GLN 65 HE21 0.00 0.08 -0.09 -0.04 6.97 6.91 2dr3A1 GLN 65 HE22 0.01 -0.09 -0.16 -0.04 7.69 7.41 2dr3A1 VAL 66 H -0.05 0.36 -0.09 -0.55 8.24 7.92 2dr3A1 VAL 66 HA -0.07 -0.00 0.31 -0.75 4.13 3.62 2dr3A1 VAL 66 HB -0.15 0.09 0.09 -0.04 2.12 2.11 2dr3A1 VAL 66 HG13 -0.51 0.00 -0.13 -0.04 0.97 0.29 2dr3A1 VAL 66 HG23 -0.15 0.00 -0.14 -0.04 0.95 0.62 2dr3A1 ARG 67 H -0.00 0.62 -0.15 -0.55 8.46 8.37 2dr3A1 ARG 67 HA 0.02 0.00 0.38 -0.75 4.34 3.98 2dr3A1 ARG 67 HB2 0.03 0.10 0.05 -0.04 1.90 2.05 2dr3A1 ARG 67 HB3 0.04 -0.05 0.03 -0.04 1.80 1.78 2dr3A1 ARG 67 HG2 0.09 -0.05 0.00 -0.04 1.67 1.66 2dr3A1 ARG 67 HG3 0.05 0.29 0.02 -0.04 1.67 1.99 2dr3A1 ARG 67 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 2dr3A1 ARG 67 HD3 0.09 -0.06 -0.03 -0.04 3.22 3.17 2dr3A1 GLN 68 H -0.00 0.29 -0.41 -0.55 8.47 7.80 2dr3A1 GLN 68 HA -0.03 0.03 0.42 -0.75 4.36 4.03 2dr3A1 GLN 68 HB2 -0.02 0.14 0.20 -0.04 2.15 2.43 2dr3A1 GLN 68 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 2dr3A1 GLN 68 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.35 2dr3A1 GLN 68 HG3 0.00 0.21 0.13 -0.04 2.39 2.70 2dr3A1 GLN 68 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2dr3A1 GLN 68 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 2dr3A1 ASN 69 H -0.02 0.44 -0.12 -0.55 8.53 8.29 2dr3A1 ASN 69 HA -0.07 0.06 0.42 -0.75 4.76 4.42 2dr3A1 ASN 69 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 2dr3A1 ASN 69 HB3 0.04 0.05 0.12 -0.04 2.79 2.96 2dr3A1 ASN 69 HD21 0.14 -0.04 -0.06 -0.04 7.03 7.03 2dr3A1 ASN 69 HD22 -0.02 0.03 0.01 -0.04 7.74 7.73 2dr3A1 MET 70 H 0.05 0.57 -0.03 -0.55 8.47 8.51 2dr3A1 MET 70 HA 0.28 0.02 0.42 -0.75 4.52 4.49 2dr3A1 MET 70 HB2 0.07 0.06 0.17 -0.04 2.15 2.42 2dr3A1 MET 70 HB3 0.30 0.02 0.04 -0.04 2.03 2.34 2dr3A1 MET 70 HG2 0.36 -0.05 -0.01 -0.04 2.63 2.89 2dr3A1 MET 70 HG3 0.09 0.06 0.04 -0.04 2.56 2.70 2dr3A1 MET 70 HE3 0.05 0.01 -0.06 -0.04 2.10 2.05 2dr3A1 ALA 71 H -0.03 0.62 -0.07 -0.55 8.40 8.37 2dr3A1 ALA 71 HA -0.11 -0.01 0.18 -0.75 4.34 3.64 2dr3A1 ALA 71 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 2dr3A1 GLN 72 H -0.21 0.34 -0.70 -0.55 8.47 7.36 2dr3A1 GLN 72 HA -0.26 0.05 0.52 -0.75 4.36 3.92 2dr3A1 GLN 72 HB2 -0.27 0.15 0.16 -0.04 2.15 2.14 2dr3A1 GLN 72 HB3 -0.59 0.01 0.01 -0.04 2.02 1.40 2dr3A1 GLN 72 HG2 -0.24 -0.06 0.04 -0.04 2.40 2.10 2dr3A1 GLN 72 HG3 -0.30 -0.02 0.11 -0.04 2.39 2.15 2dr3A1 GLN 72 HE21 -0.12 -0.03 -0.00 -0.04 6.97 6.78 2dr3A1 GLN 72 HE22 -0.17 -0.00 0.06 -0.04 7.69 7.54 2dr3A1 PHE 73 H -0.45 0.62 -0.17 -0.55 8.34 7.78 2dr3A1 PHE 73 HA -0.57 0.28 0.83 -0.75 4.62 4.41 2dr3A1 PHE 73 HB2 -1.92 0.05 0.12 -0.04 3.15 1.36 2dr3A1 PHE 73 HB3 -2.09 -0.02 0.06 -0.04 3.06 0.97 2dr3A1 PHE 73 HD2 -0.46 0.16 -0.05 -0.04 7.28 6.89 2dr3A1 PHE 73 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.15 2dr3A1 PHE 73 HZ -0.06 -0.10 -0.07 -0.04 7.32 7.06 2dr3A1 GLY 74 H -0.41 0.26 -0.38 -0.55 8.43 7.35 2dr3A1 GLY 74 HA2 -0.22 0.02 0.25 -0.51 4.01 3.55 2dr3A1 GLY 74 HA3 -0.27 0.14 0.66 -0.51 4.01 4.03 2dr3A1 TRP 75 H -0.49 0.36 -0.13 -0.55 7.97 7.16 2dr3A1 TRP 75 HA -2.24 0.21 0.84 -0.75 4.62 2.68 2dr3A1 TRP 75 HB2 -0.55 -0.11 -0.01 -0.04 3.23 2.52 2dr3A1 TRP 75 HB3 -1.30 -0.02 -0.09 -0.04 3.23 1.78 2dr3A1 TRP 75 HD1 -1.74 0.15 -0.43 -0.04 7.22 5.16 2dr3A1 TRP 75 HE1 -0.33 0.07 -0.09 -0.04 10.20 9.81 2dr3A1 TRP 75 HE3 -0.17 -0.12 -0.04 -0.04 7.59 7.22 2dr3A1 TRP 75 HZ2 -0.22 0.17 -0.06 -0.04 7.44 7.29 2dr3A1 TRP 75 HZ3 -0.27 -0.10 -0.06 -0.04 7.13 6.66 2dr3A1 TRP 75 HH2 -0.47 -0.09 -0.00 -0.04 7.19 6.59 2dr3A1 ASP 76 H 0.01 0.31 -0.03 -0.55 8.40 8.15 2dr3A1 ASP 76 HA 0.07 0.10 0.81 -0.75 4.63 4.85 2dr3A1 ASP 76 HB2 0.08 0.07 -0.00 -0.04 2.71 2.82 2dr3A1 ASP 76 HB3 0.24 0.04 0.18 -0.04 2.70 3.12 2dr3A1 VAL 77 H 0.10 0.22 0.09 -0.55 8.24 8.11 2dr3A1 VAL 77 HA 0.21 0.18 0.48 -0.75 4.13 4.25 2dr3A1 VAL 77 HB -0.37 0.03 -0.02 -0.04 2.12 1.72 2dr3A1 VAL 77 HG13 -0.38 0.04 -0.12 -0.04 0.97 0.46 2dr3A1 VAL 77 HG23 0.09 0.00 -0.11 -0.04 0.95 0.90 2dr3A1 LYS 78 H 0.14 0.06 -0.17 -0.55 8.42 7.89 2dr3A1 LYS 78 HA 0.13 0.03 0.31 -0.75 4.32 4.04 2dr3A1 LYS 78 HB2 0.09 -0.04 0.08 -0.04 1.87 1.96 2dr3A1 LYS 78 HB3 0.09 0.09 0.02 -0.04 1.79 1.95 2dr3A1 LYS 78 HG2 0.06 0.04 -0.09 -0.04 1.46 1.43 2dr3A1 LYS 78 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 2dr3A1 LYS 78 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 2dr3A1 LYS 78 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2dr3A1 LYS 78 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 2dr3A1 LYS 78 HE3 0.07 -0.06 0.02 -0.04 2.99 2.98 2dr3A1 PRO 79 HA 0.02 0.06 0.43 -0.51 4.44 4.44 2dr3A1 PRO 79 HB2 -0.13 0.04 0.08 -0.04 2.28 2.23 2dr3A1 PRO 79 HB3 -0.07 0.06 0.05 -0.04 2.02 2.01 2dr3A1 PRO 79 HG2 0.10 0.10 0.04 -0.04 2.03 2.22 2dr3A1 PRO 79 HG3 0.05 0.02 0.03 -0.04 2.03 2.08 2dr3A1 PRO 79 HD2 0.25 0.39 -0.28 -0.04 3.68 4.00 2dr3A1 PRO 79 HD3 0.13 -0.02 -0.03 -0.04 3.65 3.69 2dr3A1 TYR 80 H 0.32 0.20 -0.14 -0.55 8.29 8.12 2dr3A1 TYR 80 HA 0.02 0.06 0.35 -0.75 4.56 4.24 2dr3A1 TYR 80 HB2 0.04 0.06 0.02 -0.04 3.06 3.14 2dr3A1 TYR 80 HB3 0.04 -0.00 -0.08 -0.04 2.98 2.89 2dr3A1 TYR 80 HD2 -0.02 0.03 0.03 -0.04 7.15 7.15 2dr3A1 TYR 80 HE2 -0.10 0.09 -0.06 -0.04 6.85 6.74 2dr3A1 GLU 81 H 0.24 0.59 -0.31 -0.55 8.60 8.58 2dr3A1 GLU 81 HA 0.23 0.15 0.49 -0.75 4.29 4.40 2dr3A1 GLU 81 HB2 0.15 0.22 0.18 -0.04 2.09 2.60 2dr3A1 GLU 81 HB3 0.14 -0.07 0.02 -0.04 1.99 2.04 2dr3A1 GLU 81 HG2 0.43 0.01 -0.13 -0.04 2.34 2.62 2dr3A1 GLU 81 HG3 0.30 0.24 -0.33 -0.04 2.34 2.51 2dr3A1 GLU 82 H 0.09 0.47 -0.08 -0.55 8.60 8.54 2dr3A1 GLU 82 HA 0.05 0.02 0.53 -0.75 4.29 4.14 2dr3A1 GLU 82 HB2 0.03 0.13 0.22 -0.04 2.09 2.43 2dr3A1 GLU 82 HB3 0.03 -0.04 0.05 -0.04 1.99 1.98 2dr3A1 GLU 82 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 2dr3A1 GLU 82 HG3 0.06 0.11 0.08 -0.04 2.34 2.55 2dr3A1 LYS 83 H 0.03 0.47 0.03 -0.55 8.42 8.39 2dr3A1 LYS 83 HA 0.00 -0.01 0.44 -0.75 4.32 3.99 2dr3A1 LYS 83 HB2 0.04 0.04 0.20 -0.04 1.87 2.11 2dr3A1 LYS 83 HB3 0.01 0.03 -0.01 -0.04 1.79 1.77 2dr3A1 LYS 83 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.34 2dr3A1 LYS 83 HG3 -0.17 -0.10 -0.18 -0.04 1.46 0.97 2dr3A1 LYS 83 HD2 -0.16 -0.03 -0.03 -0.04 1.69 1.43 2dr3A1 LYS 83 HD3 -0.06 0.06 0.01 -0.04 1.68 1.65 2dr3A1 LYS 83 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2dr3A1 LYS 83 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.81 2dr3A1 GLY 84 H 0.08 0.22 -0.69 -0.55 8.43 7.49 2dr3A1 GLY 84 HA2 0.07 0.01 0.29 -0.51 4.01 3.87 2dr3A1 GLY 84 HA3 0.05 0.12 0.68 -0.51 4.01 4.35 2dr3A1 MET 85 H 0.15 0.52 0.08 -0.55 8.47 8.66 2dr3A1 MET 85 HA 0.07 0.36 1.01 -0.75 4.52 5.21 2dr3A1 MET 85 HB2 0.23 -0.12 0.01 -0.04 2.15 2.23 2dr3A1 MET 85 HB3 0.12 -0.02 0.04 -0.04 2.03 2.12 2dr3A1 MET 85 HG2 0.05 0.16 -0.10 -0.04 2.63 2.69 2dr3A1 MET 85 HG3 0.06 -0.02 -0.28 -0.04 2.56 2.28 2dr3A1 MET 85 HE3 -0.00 -0.03 -0.03 -0.04 2.10 2.00 2dr3A1 PHE 86 H 0.19 0.24 -0.04 -0.55 8.34 8.19 2dr3A1 PHE 86 HA 0.00 0.32 0.86 -0.75 4.62 5.05 2dr3A1 PHE 86 HB2 -0.02 0.06 -0.21 -0.04 3.15 2.94 2dr3A1 PHE 86 HB3 0.08 -0.10 -0.16 -0.04 3.06 2.84 2dr3A1 PHE 86 HD2 0.01 0.01 -0.13 -0.04 7.28 7.12 2dr3A1 PHE 86 HE2 0.05 -0.09 -0.19 -0.04 7.38 7.10 2dr3A1 PHE 86 HZ 0.07 -0.11 -0.06 -0.04 7.32 7.18 2dr3A1 ALA 87 H -0.82 0.65 0.42 -0.55 8.40 8.11 2dr3A1 ALA 87 HA -0.13 0.18 0.93 -0.75 4.34 4.56 2dr3A1 ALA 87 HB3 -0.20 0.01 -0.07 -0.04 1.41 1.11 2dr3A1 MET 88 H -0.02 0.26 0.14 -0.55 8.47 8.31 2dr3A1 MET 88 HA -0.08 0.24 0.97 -0.75 4.52 4.90 2dr3A1 MET 88 HB2 0.05 0.03 -0.07 -0.04 2.15 2.11 2dr3A1 MET 88 HB3 0.00 -0.04 0.16 -0.04 2.03 2.12 2dr3A1 MET 88 HG2 0.01 -0.12 0.03 -0.04 2.63 2.51 2dr3A1 MET 88 HG3 0.03 0.03 -0.03 -0.04 2.56 2.54 2dr3A1 MET 88 HE3 0.16 0.01 -0.06 -0.04 2.10 2.17 2dr3A1 VAL 89 H -0.03 0.69 0.27 -0.55 8.24 8.62 2dr3A1 VAL 89 HA -0.01 0.17 0.82 -0.75 4.13 4.36 2dr3A1 VAL 89 HB -0.13 -0.08 0.10 -0.04 2.12 1.97 2dr3A1 VAL 89 HG13 -0.23 -0.01 -0.32 -0.04 0.97 0.37 2dr3A1 VAL 89 HG23 -0.27 0.03 -0.22 -0.04 0.95 0.44 2dr3A1 ASP 90 H -0.04 0.43 0.04 -0.55 8.40 8.28 2dr3A1 ASP 90 HA 0.00 0.16 0.91 -0.75 4.63 4.96 2dr3A1 ASP 90 HB2 -0.17 0.01 0.14 -0.04 2.71 2.65 2dr3A1 ASP 90 HB3 -0.06 0.21 0.35 -0.04 2.70 3.16 2dr3A1 ALA 91 H 0.06 0.76 0.22 -0.55 8.40 8.90 2dr3A1 ALA 91 HA 0.02 0.12 0.76 -0.75 4.34 4.49 2dr3A1 ALA 91 HB3 0.06 0.02 -0.02 -0.04 1.41 1.42 2dr3A1 PHE 92 H 0.19 -0.03 -0.35 -0.55 8.34 7.60 2dr3A1 PHE 92 HA 0.05 0.34 0.87 -0.75 4.62 5.13 2dr3A1 PHE 92 HB2 0.06 0.01 -0.50 -0.04 3.15 2.68 2dr3A1 PHE 92 HB3 0.05 -0.10 -0.07 -0.04 3.06 2.89 2dr3A1 PHE 92 HD2 0.14 0.11 -0.42 -0.04 7.28 7.07 2dr3A1 PHE 92 HE2 0.09 0.09 -0.15 -0.04 7.38 7.36 2dr3A1 PHE 92 HZ 0.06 0.04 -0.10 -0.04 7.32 7.28 2dr3A1 THR 93 H 0.21 0.11 0.00 -0.55 8.28 8.06 2dr3A1 THR 93 HA -0.36 0.06 0.25 -0.75 4.39 3.59 2dr3A1 THR 93 HB 0.06 -0.01 0.01 -0.04 4.32 4.34 2dr3A1 THR 93 HG23 0.44 0.01 0.01 -0.04 1.22 1.64 2dr3A1 ALA 94 H -0.02 -0.01 -0.85 -0.55 8.40 6.96 2dr3A1 ALA 94 HA 0.01 0.22 0.49 -0.75 4.34 4.30 2dr3A1 ALA 94 HB3 0.03 0.06 -0.10 -0.04 1.41 1.36 2dr3A1 GLY 95 H -0.13 0.51 -0.19 -0.55 8.43 8.07 2dr3A1 GLY 95 HA2 -0.04 0.14 0.65 -0.51 4.01 4.25 2dr3A1 GLY 95 HA3 -0.07 0.03 0.30 -0.51 4.01 3.77 2dr3A1 ILE 96 H -0.17 0.07 -0.43 -0.55 8.25 7.16 2dr3A1 ILE 96 HA -0.08 0.25 0.96 -0.75 4.18 4.55 2dr3A1 ILE 96 HB -0.11 -0.02 0.04 -0.04 1.89 1.76 2dr3A1 ILE 96 HG12 -0.50 -0.01 -0.09 -0.04 1.49 0.85 2dr3A1 ILE 96 HG13 -0.18 0.02 -0.26 -0.04 1.21 0.76 2dr3A1 ILE 96 HG23 -0.24 0.01 -0.23 -0.04 0.93 0.42 2dr3A1 ILE 96 HD13 -0.33 -0.02 -0.12 -0.04 0.88 0.37 2dr3A1 GLY 97 H -0.07 0.31 -0.07 -0.55 8.43 8.05 2dr3A1 GLY 97 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 2dr3A1 GLY 97 HA3 -0.03 0.02 0.65 -0.51 4.01 4.14 2dr3A1 LYS 98 H -0.00 0.08 0.04 -0.55 8.42 7.98 2dr3A1 LYS 98 HA 0.04 0.21 0.49 -0.75 4.32 4.30 2dr3A1 LYS 98 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 2dr3A1 LYS 98 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2dr3A1 LYS 98 HG2 0.02 0.27 -0.07 -0.04 1.46 1.64 2dr3A1 LYS 98 HG3 0.01 -0.08 -0.39 -0.04 1.46 0.96 2dr3A1 LYS 98 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2dr3A1 LYS 98 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2dr3A1 LYS 98 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2dr3A1 LYS 98 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2dr3A1 GLU 101 HA 0.13 -0.10 0.28 -0.75 4.29 3.85 2dr3A1 GLU 101 HB2 0.10 -0.04 -0.03 -0.04 2.09 2.08 2dr3A1 GLU 101 HB3 0.10 -0.02 0.02 -0.04 1.99 2.05 2dr3A1 GLU 101 HG2 0.05 0.01 0.09 -0.04 2.34 2.45 2dr3A1 GLU 101 HG3 0.04 0.01 0.19 -0.04 2.34 2.53 2dr3A1 TYR 102 H 0.34 0.06 0.10 -0.55 8.29 8.25 2dr3A1 TYR 102 HA 0.07 0.21 0.89 -0.75 4.56 4.98 2dr3A1 TYR 102 HB2 0.04 0.02 0.11 -0.04 3.06 3.19 2dr3A1 TYR 102 HB3 0.03 -0.01 0.05 -0.04 2.98 3.02 2dr3A1 TYR 102 HD2 0.01 -0.03 -0.04 -0.04 7.15 7.05 2dr3A1 TYR 102 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.69 2dr3A1 GLU 103 H -0.43 0.30 0.16 -0.55 8.60 8.09 2dr3A1 GLU 103 HA -0.69 0.12 0.45 -0.75 4.29 3.41 2dr3A1 GLU 103 HB2 -0.18 0.08 0.04 -0.04 2.09 1.99 2dr3A1 GLU 103 HB3 -0.22 -0.07 0.24 -0.04 1.99 1.90 2dr3A1 GLU 103 HG2 -0.09 0.65 0.11 -0.04 2.34 2.97 2dr3A1 GLU 103 HG3 -0.10 -0.11 -0.09 -0.04 2.34 1.99 2dr3A1 LYS 104 H -0.43 0.17 0.19 -0.55 8.42 7.79 2dr3A1 LYS 104 HA -0.48 0.08 0.46 -0.75 4.32 3.63 2dr3A1 LYS 104 HB2 -0.34 0.01 0.18 -0.04 1.87 1.68 2dr3A1 LYS 104 HB3 -0.71 -0.03 0.08 -0.04 1.79 1.10 2dr3A1 LYS 104 HG2 -1.87 -0.01 -0.05 -0.04 1.46 -0.52 2dr3A1 LYS 104 HG3 -0.57 0.00 0.14 -0.04 1.46 0.98 2dr3A1 LYS 104 HD2 -0.08 0.02 0.05 -0.04 1.69 1.64 2dr3A1 LYS 104 HD3 -0.06 0.05 0.02 -0.04 1.68 1.66 2dr3A1 LYS 104 HE2 -0.09 -0.02 0.05 -0.04 2.99 2.88 2dr3A1 LYS 104 HE3 -0.10 -0.06 0.05 -0.04 2.99 2.84 2dr3A1 TYR 105 H -0.26 0.05 -0.31 -0.55 8.29 7.23 2dr3A1 TYR 105 HA -0.10 0.20 0.79 -0.75 4.56 4.70 2dr3A1 TYR 105 HB2 -0.13 -0.01 0.07 -0.04 3.06 2.94 2dr3A1 TYR 105 HB3 -0.13 -0.01 0.00 -0.04 2.98 2.80 2dr3A1 TYR 105 HD2 -0.10 0.00 0.01 -0.04 7.15 7.02 2dr3A1 TYR 105 HE2 -0.06 0.02 -0.08 -0.04 6.85 6.69 2dr3A1 ILE 106 H -0.03 0.29 0.12 -0.55 8.25 8.07 2dr3A1 ILE 106 HA -0.09 0.04 0.54 -0.75 4.18 3.92 2dr3A1 ILE 106 HB -0.06 0.10 -0.06 -0.04 1.89 1.83 2dr3A1 ILE 106 HG12 -0.24 -0.04 -0.47 -0.04 1.49 0.70 2dr3A1 ILE 106 HG13 -0.05 0.12 0.14 -0.04 1.21 1.37 2dr3A1 ILE 106 HG23 -0.17 -0.00 -0.11 -0.04 0.93 0.61 2dr3A1 ILE 106 HD13 0.10 -0.00 -0.06 -0.04 0.88 0.88 2dr3A1 VAL 107 H -0.12 0.48 0.13 -0.55 8.24 8.19 2dr3A1 VAL 107 HA -0.17 0.13 0.78 -0.75 4.13 4.11 2dr3A1 VAL 107 HB -0.03 -0.01 0.08 -0.04 2.12 2.11 2dr3A1 VAL 107 HG13 0.06 -0.04 -0.29 -0.04 0.97 0.67 2dr3A1 VAL 107 HG23 -0.27 0.02 -0.17 -0.04 0.95 0.49 2dr3A1 HIS 108 H -0.12 0.17 0.11 -0.55 8.41 8.02 2dr3A1 HIS 108 HA 0.03 0.16 0.56 -0.75 4.63 4.63 2dr3A1 HIS 108 HB2 0.03 -0.04 0.07 -0.04 3.26 3.29 2dr3A1 HIS 108 HB3 0.02 0.05 0.07 -0.04 3.20 3.30 2dr3A1 HIS 108 HD2 0.04 0.03 -0.08 -0.04 6.97 6.92 2dr3A1 HIS 108 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2dr3A1 ASP 109 H 0.08 0.08 -0.11 -0.55 8.40 7.91 2dr3A1 ASP 109 HA 0.06 0.22 0.79 -0.75 4.63 4.94 2dr3A1 ASP 109 HB2 0.08 0.10 -0.23 -0.04 2.71 2.62 2dr3A1 ASP 109 HB3 0.07 -0.07 0.12 -0.04 2.70 2.78 2dr3A1 LEU 110 H 0.04 0.28 0.01 -0.55 8.37 8.16 2dr3A1 LEU 110 HA 0.08 0.26 0.87 -0.75 4.35 4.81 2dr3A1 LEU 110 HB2 0.03 0.06 -0.03 -0.04 1.64 1.66 2dr3A1 LEU 110 HB3 0.04 0.05 0.09 -0.04 1.64 1.77 2dr3A1 LEU 110 HG 0.08 -0.13 -0.32 -0.04 1.64 1.24 2dr3A1 LEU 110 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2dr3A1 LEU 110 HD23 0.29 -0.00 -0.07 -0.04 0.89 1.07 2dr3A1 THR 111 H 0.03 0.02 -0.18 -0.55 8.28 7.60 2dr3A1 THR 111 HA 0.01 0.11 0.54 -0.75 4.39 4.30 2dr3A1 THR 111 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 2dr3A1 THR 111 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2dr3A1 ASP 112 H 0.04 0.12 -0.32 -0.55 8.40 7.69 2dr3A1 ASP 112 HA 0.01 0.28 0.87 -0.75 4.63 5.03 2dr3A1 ASP 112 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 2dr3A1 ASP 112 HB3 0.02 0.11 -0.08 -0.04 2.70 2.71 2dr3A1 ILE 113 H 0.01 0.23 0.14 -0.55 8.25 8.07 2dr3A1 ILE 113 HA 0.01 0.16 0.54 -0.75 4.18 4.14 2dr3A1 ILE 113 HB -0.06 0.09 0.09 -0.04 1.89 1.97 2dr3A1 ILE 113 HG12 -0.08 0.07 0.03 -0.04 1.49 1.46 2dr3A1 ILE 113 HG13 0.01 -0.07 0.08 -0.04 1.21 1.19 2dr3A1 ILE 113 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 2dr3A1 ILE 113 HD13 -0.41 0.01 0.03 -0.04 0.88 0.47 2dr3A1 ARG 114 H 0.04 0.04 -0.31 -0.55 8.46 7.68 2dr3A1 ARG 114 HA 0.05 0.13 0.37 -0.75 4.34 4.14 2dr3A1 ARG 114 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 2dr3A1 ARG 114 HB3 0.04 0.08 -0.03 -0.04 1.80 1.85 2dr3A1 ARG 114 HG2 0.03 0.08 0.01 -0.04 1.67 1.75 2dr3A1 ARG 114 HG3 0.03 -0.09 0.04 -0.04 1.67 1.60 2dr3A1 ARG 114 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2dr3A1 ARG 114 HD3 0.03 0.04 -0.00 -0.04 3.22 3.25 2dr3A1 GLU 115 H 0.07 0.19 -0.04 -0.55 8.60 8.27 2dr3A1 GLU 115 HA 0.05 0.10 0.45 -0.75 4.29 4.14 2dr3A1 GLU 115 HB2 0.06 0.02 0.15 -0.04 2.09 2.28 2dr3A1 GLU 115 HB3 0.07 0.11 0.09 -0.04 1.99 2.22 2dr3A1 GLU 115 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2dr3A1 GLU 115 HG3 0.06 0.07 0.11 -0.04 2.34 2.53 2dr3A1 PHE 116 H 0.19 0.14 -0.43 -0.55 8.34 7.69 2dr3A1 PHE 116 HA -0.02 -0.00 0.31 -0.75 4.62 4.15 2dr3A1 PHE 116 HB2 -0.02 0.03 0.08 -0.04 3.15 3.20 2dr3A1 PHE 116 HB3 -0.02 0.16 0.11 -0.04 3.06 3.27 2dr3A1 PHE 116 HD2 -0.03 0.03 -0.27 -0.04 7.28 6.97 2dr3A1 PHE 116 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.18 2dr3A1 PHE 116 HZ -0.08 -0.02 -0.13 -0.04 7.32 7.04 2dr3A1 ILE 117 H 0.21 0.58 -0.11 -0.55 8.25 8.37 2dr3A1 ILE 117 HA 0.18 0.03 0.42 -0.75 4.18 4.05 2dr3A1 ILE 117 HB 0.13 -0.02 0.05 -0.04 1.89 2.01 2dr3A1 ILE 117 HG12 0.06 0.01 -0.05 -0.04 1.49 1.46 2dr3A1 ILE 117 HG13 0.05 0.02 -0.28 -0.04 1.21 0.96 2dr3A1 ILE 117 HG23 0.07 0.07 0.14 -0.04 0.93 1.17 2dr3A1 ILE 117 HD13 0.07 -0.02 0.04 -0.04 0.88 0.93 2dr3A1 GLU 118 H 0.05 0.46 -0.15 -0.55 8.60 8.42 2dr3A1 GLU 118 HA 0.02 0.04 0.38 -0.75 4.29 3.98 2dr3A1 GLU 118 HB2 0.02 0.04 0.22 -0.04 2.09 2.33 2dr3A1 GLU 118 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 2dr3A1 GLU 118 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2dr3A1 GLU 118 HG3 0.04 0.36 0.07 -0.04 2.34 2.77 2dr3A1 VAL 119 H -0.04 0.59 -0.07 -0.55 8.24 8.17 2dr3A1 VAL 119 HA -0.01 0.04 0.36 -0.75 4.13 3.77 2dr3A1 VAL 119 HB -0.20 0.08 -0.03 -0.04 2.12 1.93 2dr3A1 VAL 119 HG13 -0.04 -0.04 -0.07 -0.04 0.97 0.79 2dr3A1 VAL 119 HG23 -0.06 0.09 0.03 -0.04 0.95 0.97 2dr3A1 LEU 120 H -0.12 0.33 -0.52 -0.55 8.37 7.52 2dr3A1 LEU 120 HA -0.22 -0.03 0.41 -0.75 4.35 3.76 2dr3A1 LEU 120 HB2 -0.17 0.02 0.04 -0.04 1.64 1.49 2dr3A1 LEU 120 HB3 -0.01 0.15 0.16 -0.04 1.64 1.90 2dr3A1 LEU 120 HG -0.02 0.05 -0.33 -0.04 1.64 1.31 2dr3A1 LEU 120 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 2dr3A1 LEU 120 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 2dr3A1 ARG 121 H -0.03 0.60 0.01 -0.55 8.46 8.48 2dr3A1 ARG 121 HA -0.03 0.06 0.34 -0.75 4.34 3.95 2dr3A1 ARG 121 HB2 -0.00 0.05 0.03 -0.04 1.90 1.93 2dr3A1 ARG 121 HB3 -0.00 0.00 0.08 -0.04 1.80 1.83 2dr3A1 ARG 121 HG2 0.01 -0.08 0.04 -0.04 1.67 1.60 2dr3A1 ARG 121 HG3 0.01 0.30 0.10 -0.04 1.67 2.04 2dr3A1 ARG 121 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.09 2dr3A1 ARG 121 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 2dr3A1 GLN 122 H -0.06 0.23 -0.64 -0.55 8.47 7.46 2dr3A1 GLN 122 HA 0.01 0.06 0.45 -0.75 4.36 4.12 2dr3A1 GLN 122 HB2 0.02 0.12 0.15 -0.04 2.15 2.39 2dr3A1 GLN 122 HB3 0.14 -0.02 0.04 -0.04 2.02 2.13 2dr3A1 GLN 122 HG2 0.00 0.43 0.14 -0.04 2.40 2.94 2dr3A1 GLN 122 HG3 0.06 -0.08 0.00 -0.04 2.39 2.33 2dr3A1 GLN 122 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2dr3A1 GLN 122 HE22 0.01 0.16 -0.01 -0.04 7.69 7.81 2dr3A1 ALA 123 H -0.36 0.41 -0.02 -0.55 8.40 7.89 2dr3A1 ALA 123 HA -0.50 0.03 0.31 -0.75 4.34 3.42 2dr3A1 ALA 123 HB3 -0.82 -0.00 -0.01 -0.04 1.41 0.54 2dr3A1 ILE 124 H -0.15 0.44 -0.38 -0.55 8.25 7.62 2dr3A1 ILE 124 HA -0.09 -0.03 0.29 -0.75 4.18 3.60 2dr3A1 ILE 124 HB -0.05 0.08 0.03 -0.04 1.89 1.92 2dr3A1 ILE 124 HG12 -0.06 -0.05 -0.15 -0.04 1.49 1.19 2dr3A1 ILE 124 HG13 -0.10 0.25 -0.04 -0.04 1.21 1.28 2dr3A1 ILE 124 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 2dr3A1 ILE 124 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 2dr3A1 ARG 125 H -0.04 0.39 -0.25 -0.55 8.46 8.01 2dr3A1 ARG 125 HA -0.01 0.06 0.45 -0.75 4.34 4.09 2dr3A1 ARG 125 HB2 -0.00 0.08 0.20 -0.04 1.90 2.13 2dr3A1 ARG 125 HB3 0.01 0.06 0.27 -0.04 1.80 2.10 2dr3A1 ARG 125 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.51 2dr3A1 ARG 125 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 2dr3A1 ARG 125 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 2dr3A1 ARG 125 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 2dr3A1 ASP 126 H 0.02 0.55 0.05 -0.55 8.40 8.47 2dr3A1 ASP 126 HA 0.04 -0.01 0.32 -0.75 4.63 4.22 2dr3A1 ASP 126 HB2 0.12 0.01 0.05 -0.04 2.71 2.85 2dr3A1 ASP 126 HB3 0.11 -0.01 0.00 -0.04 2.70 2.76 2dr3A1 ILE 127 H -0.01 0.21 -0.50 -0.55 8.25 7.39 2dr3A1 ILE 127 HA 0.02 0.31 1.05 -0.75 4.18 4.81 2dr3A1 ILE 127 HB 0.02 0.11 -0.03 -0.04 1.89 1.95 2dr3A1 ILE 127 HG12 -0.06 0.25 -0.13 -0.04 1.49 1.51 2dr3A1 ILE 127 HG13 -0.03 0.01 -0.52 -0.04 1.21 0.63 2dr3A1 ILE 127 HG23 0.03 -0.04 -0.35 -0.04 0.93 0.53 2dr3A1 ILE 127 HD13 -0.06 -0.07 -0.43 -0.04 0.88 0.28 2dr3A1 ASN 128 H -0.01 0.33 -0.06 -0.55 8.53 8.24 2dr3A1 ASN 128 HA -0.01 0.02 0.40 -0.75 4.76 4.42 2dr3A1 ASN 128 HB2 -0.00 -0.05 -0.13 -0.04 2.88 2.65 2dr3A1 ASN 128 HB3 -0.01 0.14 0.19 -0.04 2.79 3.08 2dr3A1 ASN 128 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 2dr3A1 ASN 128 HD22 -0.01 0.01 0.08 -0.04 7.74 7.79 2dr3A1 ALA 129 H -0.04 0.18 -0.06 -0.55 8.40 7.94 2dr3A1 ALA 129 HA -0.03 -0.02 0.10 -0.75 4.34 3.63 2dr3A1 ALA 129 HB3 -0.06 -0.03 -0.17 -0.04 1.41 1.11 2dr3A1 LYS 130 H -0.04 0.31 0.20 -0.55 8.42 8.33 2dr3A1 LYS 130 HA -0.02 0.24 0.79 -0.75 4.32 4.57 2dr3A1 LYS 130 HB2 -0.06 0.04 0.15 -0.04 1.87 1.97 2dr3A1 LYS 130 HB3 -0.05 -0.09 0.02 -0.04 1.79 1.64 2dr3A1 LYS 130 HG2 -0.02 0.05 0.05 -0.04 1.46 1.50 2dr3A1 LYS 130 HG3 -0.03 0.20 -0.03 -0.04 1.46 1.56 2dr3A1 LYS 130 HD2 -0.05 -0.05 0.07 -0.04 1.69 1.62 2dr3A1 LYS 130 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.60 2dr3A1 LYS 130 HE2 -0.02 -0.06 0.06 -0.04 2.99 2.92 2dr3A1 LYS 130 HE3 -0.03 0.12 0.11 -0.04 2.99 3.14 2dr3A1 ARG 131 H -0.05 0.50 0.33 -0.55 8.46 8.68 2dr3A1 ARG 131 HA 0.05 0.27 1.02 -0.75 4.34 4.94 2dr3A1 ARG 131 HB2 -0.20 0.05 0.13 -0.04 1.90 1.83 2dr3A1 ARG 131 HB3 -0.35 -0.08 -0.01 -0.04 1.80 1.32 2dr3A1 ARG 131 HG2 -0.15 0.04 -0.09 -0.04 1.67 1.43 2dr3A1 ARG 131 HG3 -0.19 0.04 -0.14 -0.04 1.67 1.34 2dr3A1 ARG 131 HD2 -0.58 0.01 -0.00 -0.04 3.22 2.61 2dr3A1 ARG 131 HD3 -1.59 -0.07 -0.12 -0.04 3.22 1.40 2dr3A1 VAL 132 H 0.19 0.58 0.26 -0.55 8.24 8.72 2dr3A1 VAL 132 HA 0.06 0.16 0.97 -0.75 4.13 4.57 2dr3A1 VAL 132 HB 0.06 -0.01 -0.17 -0.04 2.12 1.96 2dr3A1 VAL 132 HG13 0.06 -0.03 -0.23 -0.04 0.97 0.74 2dr3A1 VAL 132 HG23 -0.00 0.00 -0.45 -0.04 0.95 0.46 2dr3A1 VAL 133 H 0.04 0.65 0.38 -0.55 8.24 8.77 2dr3A1 VAL 133 HA 0.08 0.24 1.10 -0.75 4.13 4.80 2dr3A1 VAL 133 HB -0.02 -0.04 0.15 -0.04 2.12 2.17 2dr3A1 VAL 133 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.58 2dr3A1 VAL 133 HG23 0.26 0.06 -0.09 -0.04 0.95 1.14 2dr3A1 VAL 134 H 0.14 0.67 0.30 -0.55 8.24 8.80 2dr3A1 VAL 134 HA -0.03 0.20 0.98 -0.75 4.13 4.53 2dr3A1 VAL 134 HB 0.10 -0.06 0.24 -0.04 2.12 2.35 2dr3A1 VAL 134 HG13 -0.11 -0.03 -0.22 -0.04 0.97 0.58 2dr3A1 VAL 134 HG23 0.21 0.02 -0.18 -0.04 0.95 0.96 2dr3A1 ASP 135 H -0.23 0.65 0.13 -0.55 8.40 8.40 2dr3A1 ASP 135 HA -0.04 0.06 1.11 -0.75 4.63 5.00 2dr3A1 ASP 135 HB2 -0.14 0.05 -0.09 -0.04 2.71 2.49 2dr3A1 ASP 135 HB3 -0.21 0.00 0.15 -0.04 2.70 2.60 2dr3A1 SER 136 H 0.01 0.12 0.12 -0.55 8.46 8.17 2dr3A1 SER 136 HA -0.04 0.31 0.53 -0.75 4.49 4.53 2dr3A1 SER 136 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 2dr3A1 SER 136 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2dr3A1 VAL 137 H -0.12 0.49 0.25 -0.55 8.24 8.31 2dr3A1 VAL 137 HA -0.31 0.13 0.46 -0.75 4.13 3.66 2dr3A1 VAL 137 HB -0.41 0.03 0.10 -0.04 2.12 1.80 2dr3A1 VAL 137 HG13 -0.06 0.05 -0.17 -0.04 0.97 0.76 2dr3A1 VAL 137 HG23 -0.46 0.01 -0.04 -0.04 0.95 0.43 2dr3A1 THR 138 H -0.18 0.17 0.00 -0.55 8.28 7.72 2dr3A1 THR 138 HA -0.68 0.12 0.36 -0.75 4.39 3.43 2dr3A1 THR 138 HB -0.10 -0.04 0.08 -0.04 4.32 4.21 2dr3A1 THR 138 HG23 -0.03 0.04 -0.04 -0.04 1.22 1.15 2dr3A1 THR 139 H -0.20 0.13 -0.41 -0.55 8.28 7.26 2dr3A1 THR 139 HA -0.13 0.04 0.39 -0.75 4.39 3.93 2dr3A1 THR 139 HB -0.07 0.14 0.03 -0.04 4.32 4.37 2dr3A1 THR 139 HG23 -0.01 0.04 0.01 -0.04 1.22 1.22 2dr3A1 LEU 140 H -0.45 0.41 -0.51 -0.55 8.37 7.27 2dr3A1 LEU 140 HA -0.16 0.11 0.48 -0.75 4.35 4.03 2dr3A1 LEU 140 HB2 -0.41 0.17 0.05 -0.04 1.64 1.42 2dr3A1 LEU 140 HB3 -0.23 -0.03 0.05 -0.04 1.64 1.38 2dr3A1 LEU 140 HG -0.31 -0.00 0.01 -0.04 1.64 1.30 2dr3A1 LEU 140 HD13 -0.74 -0.02 -0.03 -0.04 0.93 0.10 2dr3A1 LEU 140 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.59 2dr3A1 TYR 141 H -0.58 0.36 -0.25 -0.55 8.29 7.27 2dr3A1 TYR 141 HA -0.04 0.16 0.62 -0.75 4.56 4.53 2dr3A1 TYR 141 HB2 -0.04 0.00 -0.05 -0.04 3.06 2.93 2dr3A1 TYR 141 HB3 -0.07 0.09 -0.25 -0.04 2.98 2.71 2dr3A1 TYR 141 HD2 -0.08 0.01 -0.30 -0.04 7.15 6.75 2dr3A1 TYR 141 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.62 2dr3A1 ILE 142 H -0.11 0.29 0.08 -0.55 8.25 7.96 2dr3A1 ILE 142 HA 0.11 0.06 0.37 -0.75 4.18 3.97 2dr3A1 ILE 142 HB -0.05 0.03 0.03 -0.04 1.89 1.87 2dr3A1 ILE 142 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2dr3A1 ILE 142 HG13 0.03 -0.01 0.09 -0.04 1.21 1.28 2dr3A1 ILE 142 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.87 2dr3A1 ILE 142 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2dr3A1 ASN 143 H 0.02 0.10 -0.33 -0.55 8.53 7.77 2dr3A1 ASN 143 HA 0.02 0.21 0.85 -0.75 4.76 5.09 2dr3A1 ASN 143 HB2 0.01 0.02 -0.01 -0.04 2.88 2.86 2dr3A1 ASN 143 HB3 0.01 0.01 0.13 -0.04 2.79 2.90 2dr3A1 ASN 143 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 2dr3A1 ASN 143 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2dr3A1 LYS 144 H 0.07 0.31 -0.53 -0.55 8.42 7.71 2dr3A1 LYS 144 HA 0.02 0.15 0.74 -0.75 4.32 4.47 2dr3A1 LYS 144 HB2 0.04 0.02 0.06 -0.04 1.87 1.96 2dr3A1 LYS 144 HB3 0.03 -0.12 0.23 -0.04 1.79 1.89 2dr3A1 LYS 144 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 2dr3A1 LYS 144 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2dr3A1 LYS 144 HD2 0.01 0.59 -0.59 -0.04 1.69 1.67 2dr3A1 LYS 144 HD3 0.01 -0.08 -0.30 -0.04 1.68 1.28 2dr3A1 LYS 144 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2dr3A1 LYS 144 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dr3A1 PRO 145 HA -0.03 0.09 0.49 -0.51 4.44 4.48 2dr3A1 PRO 145 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 2dr3A1 PRO 145 HB3 0.01 0.10 0.13 -0.04 2.02 2.23 2dr3A1 PRO 145 HG2 -0.00 -0.07 0.07 -0.04 2.03 1.98 2dr3A1 PRO 145 HG3 0.01 0.09 0.04 -0.04 2.03 2.12 2dr3A1 PRO 145 HD2 0.02 0.18 -0.11 -0.04 3.68 3.72 2dr3A1 PRO 145 HD3 0.03 0.26 -0.18 -0.04 3.65 3.73 2dr3A1 ALA 146 H -0.02 0.18 -0.15 -0.55 8.40 7.87 2dr3A1 ALA 146 HA -0.04 0.09 0.50 -0.75 4.34 4.13 2dr3A1 ALA 146 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2dr3A1 MET 147 H -0.03 0.38 -0.33 -0.55 8.47 7.94 2dr3A1 MET 147 HA -0.04 0.08 0.63 -0.75 4.52 4.44 2dr3A1 MET 147 HB2 0.00 0.01 0.12 -0.04 2.15 2.25 2dr3A1 MET 147 HB3 0.01 0.08 0.05 -0.04 2.03 2.13 2dr3A1 MET 147 HG2 0.00 0.06 0.06 -0.04 2.63 2.71 2dr3A1 MET 147 HG3 -0.01 -0.08 0.11 -0.04 2.56 2.54 2dr3A1 MET 147 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2dr3A1 ALA 148 H -0.17 0.42 -0.30 -0.55 8.40 7.79 2dr3A1 ALA 148 HA -0.46 0.03 0.34 -0.75 4.34 3.50 2dr3A1 ALA 148 HB3 -0.85 0.03 0.09 -0.04 1.41 0.64 2dr3A1 ARG 149 H -0.15 0.24 -0.15 -0.55 8.46 7.85 2dr3A1 ARG 149 HA -0.08 0.05 0.30 -0.75 4.34 3.85 2dr3A1 ARG 149 HB2 -0.06 0.08 0.07 -0.04 1.90 1.95 2dr3A1 ARG 149 HB3 -0.05 0.01 0.08 -0.04 1.80 1.80 2dr3A1 ARG 149 HG2 -0.02 0.00 -0.28 -0.04 1.67 1.33 2dr3A1 ARG 149 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 2dr3A1 ARG 149 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2dr3A1 ARG 149 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 2dr3A1 SER 150 H -0.05 0.17 -0.17 -0.55 8.46 7.86 2dr3A1 SER 150 HA -0.02 0.06 0.39 -0.75 4.49 4.17 2dr3A1 SER 150 HB2 -0.03 0.08 0.11 -0.04 3.95 4.07 2dr3A1 SER 150 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.88 2dr3A1 ILE 151 H -0.04 0.50 -0.20 -0.55 8.25 7.96 2dr3A1 ILE 151 HA -0.04 -0.04 0.40 -0.75 4.18 3.75 2dr3A1 ILE 151 HB 0.03 0.11 0.12 -0.04 1.89 2.11 2dr3A1 ILE 151 HG12 -0.04 -0.13 0.03 -0.04 1.49 1.31 2dr3A1 ILE 151 HG13 -0.01 0.10 0.10 -0.04 1.21 1.35 2dr3A1 ILE 151 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2dr3A1 ILE 151 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2dr3A1 ILE 152 H -0.04 0.67 -0.11 -0.55 8.25 8.22 2dr3A1 ILE 152 HA 0.02 -0.02 0.36 -0.75 4.18 3.79 2dr3A1 ILE 152 HB -0.01 0.12 0.10 -0.04 1.89 2.07 2dr3A1 ILE 152 HG12 -0.06 0.18 0.02 -0.04 1.49 1.58 2dr3A1 ILE 152 HG13 -0.01 -0.11 -0.06 -0.04 1.21 1.00 2dr3A1 ILE 152 HG23 0.14 0.01 -0.20 -0.04 0.93 0.84 2dr3A1 ILE 152 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 2dr3A1 LEU 153 H 0.01 0.53 -0.11 -0.55 8.37 8.26 2dr3A1 LEU 153 HA 0.05 0.10 0.46 -0.75 4.35 4.21 2dr3A1 LEU 153 HB2 0.01 0.03 0.14 -0.04 1.64 1.77 2dr3A1 LEU 153 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 2dr3A1 LEU 153 HG 0.01 0.11 0.07 -0.04 1.64 1.79 2dr3A1 LEU 153 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 2dr3A1 LEU 153 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 2dr3A1 GLN 154 H 0.01 0.68 -0.07 -0.55 8.47 8.54 2dr3A1 GLN 154 HA 0.03 0.02 0.42 -0.75 4.36 4.07 2dr3A1 GLN 154 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 2dr3A1 GLN 154 HB3 0.02 -0.07 -0.03 -0.04 2.02 1.90 2dr3A1 GLN 154 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2dr3A1 GLN 154 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 2dr3A1 GLN 154 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.81 2dr3A1 GLN 154 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2dr3A1 LEU 155 H 0.03 0.60 -0.07 -0.55 8.37 8.39 2dr3A1 LEU 155 HA 0.09 -0.02 0.37 -0.75 4.35 4.04 2dr3A1 LEU 155 HB2 0.08 0.12 0.06 -0.04 1.64 1.86 2dr3A1 LEU 155 HB3 0.20 -0.06 -0.04 -0.04 1.64 1.71 2dr3A1 LEU 155 HG -0.12 0.14 0.07 -0.04 1.64 1.69 2dr3A1 LEU 155 HD13 -0.44 -0.03 -0.07 -0.04 0.93 0.35 2dr3A1 LEU 155 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2dr3A1 LYS 156 H 0.13 0.32 -0.58 -0.55 8.42 7.74 2dr3A1 LYS 156 HA 0.08 -0.03 0.37 -0.75 4.32 3.99 2dr3A1 LYS 156 HB2 0.12 0.10 0.13 -0.04 1.87 2.17 2dr3A1 LYS 156 HB3 0.06 0.25 0.25 -0.04 1.79 2.31 2dr3A1 LYS 156 HG2 0.01 -0.00 -0.20 -0.04 1.46 1.23 2dr3A1 LYS 156 HG3 -0.02 -0.09 0.04 -0.04 1.46 1.36 2dr3A1 LYS 156 HD2 0.03 0.04 -0.03 -0.04 1.69 1.68 2dr3A1 LYS 156 HD3 0.02 -0.05 0.02 -0.04 1.68 1.64 2dr3A1 LYS 156 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2dr3A1 LYS 156 HE3 -0.02 -0.13 0.03 -0.04 2.99 2.83 2dr3A1 ARG 157 H 0.05 0.54 -0.00 -0.55 8.46 8.49 2dr3A1 ARG 157 HA 0.02 0.04 0.39 -0.75 4.34 4.04 2dr3A1 ARG 157 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2dr3A1 ARG 157 HB3 0.03 0.06 0.16 -0.04 1.80 2.01 2dr3A1 ARG 157 HG2 0.02 0.00 -0.21 -0.04 1.67 1.44 2dr3A1 ARG 157 HG3 0.01 0.00 0.02 -0.04 1.67 1.67 2dr3A1 ARG 157 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2dr3A1 ARG 157 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2dr3A1 VAL 158 H 0.05 0.42 -0.22 -0.55 8.24 7.94 2dr3A1 VAL 158 HA 0.03 0.02 0.34 -0.75 4.13 3.76 2dr3A1 VAL 158 HB 0.08 0.09 0.10 -0.04 2.12 2.35 2dr3A1 VAL 158 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 2dr3A1 VAL 158 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 2dr3A1 LEU 159 H 0.07 0.55 -0.11 -0.55 8.37 8.32 2dr3A1 LEU 159 HA 0.03 -0.00 0.34 -0.75 4.35 3.96 2dr3A1 LEU 159 HB2 0.02 0.09 0.07 -0.04 1.64 1.77 2dr3A1 LEU 159 HB3 0.01 0.00 -0.20 -0.04 1.64 1.41 2dr3A1 LEU 159 HG 0.14 0.12 0.01 -0.04 1.64 1.87 2dr3A1 LEU 159 HD13 0.20 -0.04 -0.20 -0.04 0.93 0.85 2dr3A1 LEU 159 HD23 0.08 -0.03 -0.18 -0.04 0.89 0.72 2dr3A1 ALA 160 H 0.01 0.58 -0.03 -0.55 8.40 8.40 2dr3A1 ALA 160 HA -0.01 0.14 0.44 -0.75 4.34 4.16 2dr3A1 ALA 160 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 2dr3A1 GLY 161 H 0.01 0.47 -0.34 -0.55 8.43 8.03 2dr3A1 GLY 161 HA2 0.00 -0.02 0.40 -0.51 4.01 3.89 2dr3A1 GLY 161 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2dr3A1 THR 162 H 0.01 0.40 -0.15 -0.55 8.28 7.99 2dr3A1 THR 162 HA -0.00 0.04 0.49 -0.75 4.39 4.17 2dr3A1 THR 162 HB -0.01 0.01 0.11 -0.04 4.32 4.39 2dr3A1 THR 162 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2dr3A1 GLY 163 H -0.00 0.35 -0.84 -0.55 8.43 7.39 2dr3A1 GLY 163 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 2dr3A1 GLY 163 HA3 -0.01 0.03 0.46 -0.51 4.01 3.99 2dr3A1 CYS 164 H -0.00 0.40 -0.20 -0.55 8.50 8.15 2dr3A1 CYS 164 HA 0.00 0.34 0.62 -0.75 4.58 4.78 2dr3A1 CYS 164 HB2 0.00 0.00 -0.10 -0.04 2.97 2.83 2dr3A1 CYS 164 HB3 0.01 -0.14 -0.31 -0.04 2.97 2.49 2dr3A1 THR 165 H 0.04 0.68 0.32 -0.55 8.28 8.76 2dr3A1 THR 165 HA -0.02 0.22 0.75 -0.75 4.39 4.58 2dr3A1 THR 165 HB 0.12 0.00 0.16 -0.04 4.32 4.56 2dr3A1 THR 165 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 2dr3A1 SER 166 H -0.12 0.67 0.29 -0.55 8.46 8.76 2dr3A1 SER 166 HA 0.02 0.34 0.89 -0.75 4.49 4.98 2dr3A1 SER 166 HB2 -0.37 -0.04 0.02 -0.04 3.95 3.52 2dr3A1 SER 166 HB3 -0.33 -0.09 -0.16 -0.04 3.93 3.30 2dr3A1 ILE 167 H -0.03 0.58 0.39 -0.55 8.25 8.64 2dr3A1 ILE 167 HA -0.20 0.44 0.84 -0.75 4.18 4.50 2dr3A1 ILE 167 HB -0.05 -0.07 0.26 -0.04 1.89 1.98 2dr3A1 ILE 167 HG12 -0.38 0.07 0.01 -0.04 1.49 1.15 2dr3A1 ILE 167 HG13 -0.74 0.04 -0.24 -0.04 1.21 0.24 2dr3A1 ILE 167 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.65 2dr3A1 ILE 167 HD13 -0.40 -0.02 -0.04 -0.04 0.88 0.38 2dr3A1 PHE 168 H -0.10 0.47 0.03 -0.55 8.34 8.18 2dr3A1 PHE 168 HA -0.04 0.10 1.02 -0.75 4.62 4.94 2dr3A1 PHE 168 HB2 -0.04 0.02 0.05 -0.04 3.15 3.14 2dr3A1 PHE 168 HB3 -0.02 -0.06 -0.02 -0.04 3.06 2.92 2dr3A1 PHE 168 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.11 2dr3A1 PHE 168 HE2 0.01 0.08 -0.12 -0.04 7.38 7.30 2dr3A1 PHE 168 HZ 0.01 0.04 -0.24 -0.04 7.32 7.09 2dr3A1 VAL 169 H 0.06 0.56 0.30 -0.55 8.24 8.61 2dr3A1 VAL 169 HA 0.01 0.28 0.86 -0.75 4.13 4.52 2dr3A1 VAL 169 HB 0.01 -0.14 0.30 -0.04 2.12 2.24 2dr3A1 VAL 169 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2dr3A1 VAL 169 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 2dr3A1 SER 170 H 0.01 0.78 0.31 -0.55 8.46 9.02 2dr3A1 SER 170 HA 0.01 -0.06 0.98 -0.75 4.49 4.67 2dr3A1 SER 170 HB2 0.07 -0.05 -0.10 -0.04 3.95 3.83 2dr3A1 SER 170 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 2dr3A1 GLN 171 H 0.00 0.03 0.14 -0.55 8.47 8.10 2dr3A1 GLN 171 HA 0.02 0.25 0.74 -0.75 4.36 4.62 2dr3A1 GLN 171 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2dr3A1 GLN 171 HB3 0.01 0.08 -0.02 -0.04 2.02 2.05 2dr3A1 GLN 171 HG2 0.02 0.04 -0.08 -0.04 2.40 2.34 2dr3A1 GLN 171 HG3 -0.00 -0.12 -0.02 -0.04 2.39 2.20 2dr3A1 GLN 171 HE21 0.03 0.05 -0.04 -0.04 6.97 6.97 2dr3A1 GLN 171 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.59 2dr3A1 VAL 172 H 0.01 0.52 0.17 -0.55 8.24 8.40 2dr3A1 VAL 172 HA -0.00 0.11 0.79 -0.75 4.13 4.28 2dr3A1 VAL 172 HB -0.01 -0.05 -0.26 -0.04 2.12 1.76 2dr3A1 VAL 172 HG13 -0.05 0.02 -0.48 -0.04 0.97 0.42 2dr3A1 VAL 172 HG23 0.00 0.02 -0.38 -0.04 0.95 0.55 2dr3A1 SER 173 H -0.01 0.14 0.02 -0.55 8.46 8.06 2dr3A1 SER 173 HA -0.00 0.18 0.59 -0.75 4.49 4.50 2dr3A1 SER 173 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2dr3A1 SER 173 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 2dr3A1 GLY 178 HA2 -0.56 -0.01 0.15 -0.51 4.01 3.08 2dr3A1 GLY 178 HA3 -0.26 -0.10 0.17 -0.51 4.01 3.31 2dr3A1 PHE 179 H -0.20 -0.00 0.08 -0.55 8.34 7.67 2dr3A1 PHE 179 HA -0.12 0.27 0.81 -0.75 4.62 4.81 2dr3A1 PHE 179 HB2 -0.16 -0.10 -0.00 -0.04 3.15 2.84 2dr3A1 PHE 179 HB3 -0.12 0.02 -0.01 -0.04 3.06 2.91 2dr3A1 PHE 179 HD2 -0.23 -0.03 -0.07 -0.04 7.28 6.92 2dr3A1 PHE 179 HE2 -0.56 0.03 -0.09 -0.04 7.38 6.71 2dr3A1 PHE 179 HZ -2.06 0.04 -0.09 -0.04 7.32 5.17 2dr3A1 GLY 180 H -0.02 -0.02 -0.03 -0.55 8.43 7.81 2dr3A1 GLY 180 HA2 0.03 0.13 0.05 -0.51 4.01 3.71 2dr3A1 GLY 180 HA3 0.06 0.16 0.43 -0.51 4.01 4.15 2dr3A1 PRO 182 HA 0.02 0.00 0.30 -0.51 4.44 4.25 2dr3A1 PRO 182 HB2 -0.08 0.00 0.23 -0.04 2.28 2.38 2dr3A1 PRO 182 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 2dr3A1 PRO 182 HG2 -0.14 -0.01 0.23 -0.04 2.03 2.06 2dr3A1 PRO 182 HG3 -0.05 0.03 0.18 -0.04 2.03 2.15 2dr3A1 PRO 182 HD2 -0.03 0.46 23.68 -0.04 3.68 27.75 2dr3A1 PRO 182 HD3 -0.02 0.01 -1.13 -0.04 3.65 2.47 2dr3A1 GLY 183 H 0.19 0.19 0.11 -0.55 8.43 8.37 2dr3A1 GLY 183 HA2 0.25 0.07 0.36 -0.51 4.01 4.17 2dr3A1 GLY 183 HA3 0.04 0.17 0.39 -0.51 4.01 4.10 2dr3A1 VAL 184 H -0.03 0.17 -1.22 -0.55 8.24 6.61 2dr3A1 VAL 184 HA -0.02 0.14 0.36 -0.75 4.13 3.86 2dr3A1 VAL 184 HB -0.03 -0.13 -0.19 -0.04 2.12 1.74 2dr3A1 VAL 184 HG13 0.06 0.02 -0.31 -0.04 0.97 0.70 2dr3A1 VAL 184 HG23 -0.24 0.07 -0.18 -0.04 0.95 0.55 2dr3A1 GLU 185 H -0.03 0.02 -0.19 -0.55 8.60 7.85 2dr3A1 GLU 185 HA -0.08 0.16 0.38 -0.75 4.29 4.00 2dr3A1 GLU 185 HB2 -0.12 0.13 -0.03 -0.04 2.09 2.02 2dr3A1 GLU 185 HB3 0.04 -0.05 -0.03 -0.04 1.99 1.92 2dr3A1 GLU 185 HG2 -0.06 -0.14 0.04 -0.04 2.34 2.14 2dr3A1 GLU 185 HG3 -0.42 0.06 -0.09 -0.04 2.34 1.85 2dr3A1 HIS 186 H 0.01 -0.14 -0.72 -0.55 8.41 7.02 2dr3A1 HIS 186 HA 0.01 0.20 0.63 -0.75 4.63 4.71 2dr3A1 HIS 186 HB2 -0.00 -0.03 0.07 -0.04 3.26 3.26 2dr3A1 HIS 186 HB3 0.00 0.06 0.03 -0.04 3.20 3.26 2dr3A1 HIS 186 HD2 -0.00 -0.31 0.07 -0.04 6.97 6.68 2dr3A1 HIS 186 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 2dr3A1 GLY 187 H 0.06 0.39 -0.10 -0.55 8.43 8.22 2dr3A1 GLY 187 HA2 0.04 0.03 0.48 -0.51 4.01 4.06 2dr3A1 GLY 187 HA3 0.04 -0.07 0.29 -0.51 4.01 3.75 2dr3A1 VAL 188 H 0.01 0.22 -0.14 -0.55 8.24 7.78 2dr3A1 VAL 188 HA -0.02 0.03 0.45 -0.75 4.13 3.84 2dr3A1 VAL 188 HB -0.08 0.08 0.19 -0.04 2.12 2.27 2dr3A1 VAL 188 HG13 0.07 -0.00 -0.03 -0.04 0.97 0.97 2dr3A1 VAL 188 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.68 2dr3A1 ASP 189 H -0.09 0.37 0.35 -0.55 8.40 8.48 2dr3A1 ASP 189 HA -0.04 0.17 0.67 -0.75 4.63 4.69 2dr3A1 ASP 189 HB2 -0.08 -0.05 0.12 -0.04 2.71 2.66 2dr3A1 ASP 189 HB3 -0.05 0.01 0.07 -0.04 2.70 2.70 2dr3A1 GLY 190 H -0.11 0.32 0.25 -0.55 8.43 8.34 2dr3A1 GLY 190 HA2 -0.11 0.18 0.54 -0.51 4.01 4.12 2dr3A1 GLY 190 HA3 -0.13 0.03 0.32 -0.51 4.01 3.72 2dr3A1 ILE 191 H -0.16 0.87 0.36 -0.55 8.25 8.77 2dr3A1 ILE 191 HA -0.21 0.24 0.99 -0.75 4.18 4.45 2dr3A1 ILE 191 HB -0.28 -0.08 0.12 -0.04 1.89 1.60 2dr3A1 ILE 191 HG12 -0.27 -0.01 -0.01 -0.04 1.49 1.17 2dr3A1 ILE 191 HG13 -0.20 0.01 -0.57 -0.04 1.21 0.41 2dr3A1 ILE 191 HG23 -0.96 -0.02 -0.15 -0.04 0.93 -0.24 2dr3A1 ILE 191 HD13 -0.46 0.03 -0.06 -0.04 0.88 0.34 2dr3A1 ILE 192 H -0.18 0.82 0.38 -0.55 8.25 8.72 2dr3A1 ILE 192 HA -0.09 0.20 1.07 -0.75 4.18 4.61 2dr3A1 ILE 192 HB -0.27 -0.04 0.12 -0.04 1.89 1.67 2dr3A1 ILE 192 HG12 -0.13 0.06 -0.08 -0.04 1.49 1.30 2dr3A1 ILE 192 HG13 -0.16 -0.05 -0.28 -0.04 1.21 0.68 2dr3A1 ILE 192 HG23 -0.22 -0.01 -0.21 -0.04 0.93 0.45 2dr3A1 ILE 192 HD13 -0.09 -0.00 -0.12 -0.04 0.88 0.63 2dr3A1 ARG 193 H 0.06 0.57 0.32 -0.55 8.46 8.86 2dr3A1 ARG 193 HA 0.03 0.29 1.14 -0.75 4.34 5.04 2dr3A1 ARG 193 HB2 0.31 -0.05 -0.00 -0.04 1.90 2.11 2dr3A1 ARG 193 HB3 0.27 0.00 0.12 -0.04 1.80 2.15 2dr3A1 ARG 193 HG2 0.15 -0.08 -0.27 -0.04 1.67 1.43 2dr3A1 ARG 193 HG3 0.10 0.19 -0.17 -0.04 1.67 1.75 2dr3A1 ARG 193 HD2 0.15 -0.03 -0.12 -0.04 3.22 3.17 2dr3A1 ARG 193 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 2dr3A1 LEU 194 H 0.02 0.62 0.36 -0.55 8.37 8.83 2dr3A1 LEU 194 HA 0.16 0.22 0.96 -0.75 4.35 4.94 2dr3A1 LEU 194 HB2 0.06 -0.11 0.04 -0.04 1.64 1.58 2dr3A1 LEU 194 HB3 0.23 0.15 -0.02 -0.04 1.64 1.97 2dr3A1 LEU 194 HG -0.21 0.03 -0.18 -0.04 1.64 1.23 2dr3A1 LEU 194 HD13 -0.15 -0.03 -0.32 -0.04 0.93 0.39 2dr3A1 LEU 194 HD23 -0.33 0.03 -0.24 -0.04 0.89 0.30 2dr3A1 ASP 195 H 0.24 0.83 0.40 -0.55 8.40 9.32 2dr3A1 ASP 195 HA 0.08 0.11 0.97 -0.75 4.63 5.04 2dr3A1 ASP 195 HB2 0.12 0.04 0.00 -0.04 2.71 2.82 2dr3A1 ASP 195 HB3 0.07 -0.03 -0.06 -0.04 2.70 2.64 2dr3A1 LEU 196 H 0.04 0.22 0.05 -0.55 8.37 8.13 2dr3A1 LEU 196 HA -0.01 0.24 0.73 -0.75 4.35 4.55 2dr3A1 LEU 196 HB2 0.03 0.01 -0.16 -0.04 1.64 1.48 2dr3A1 LEU 196 HB3 0.02 -0.03 0.12 -0.04 1.64 1.72 2dr3A1 LEU 196 HG 0.00 -0.06 -0.18 -0.04 1.64 1.36 2dr3A1 LEU 196 HD13 -0.03 0.01 -0.14 -0.04 0.93 0.74 2dr3A1 LEU 196 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 2dr3A1 ASP 197 H -0.00 0.67 0.20 -0.55 8.40 8.72 2dr3A1 ASP 197 HA 0.01 0.18 1.08 -0.75 4.63 5.15 2dr3A1 ASP 197 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 2dr3A1 ASP 197 HB3 0.01 0.08 -0.09 -0.04 2.70 2.65 2dr3A1 GLU 198 H 0.00 0.17 0.13 -0.55 8.60 8.35 2dr3A1 GLU 198 HA -0.00 0.17 0.45 -0.75 4.29 4.15 2dr3A1 GLU 198 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 2dr3A1 GLU 198 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 2dr3A1 GLU 198 HG2 -0.00 -0.14 -0.26 -0.04 2.34 1.90 2dr3A1 GLU 198 HG3 -0.00 0.02 -0.29 -0.04 2.34 2.03 2dr3A1 ILE 199 H -0.00 0.84 0.31 -0.55 8.25 8.85 2dr3A1 ILE 199 HA 0.00 0.13 0.90 -0.75 4.18 4.46 2dr3A1 ILE 199 HB -0.00 0.04 0.13 -0.04 1.89 2.02 2dr3A1 ILE 199 HG12 0.01 0.09 -0.11 -0.04 1.49 1.44 2dr3A1 ILE 199 HG13 0.00 -0.04 -0.55 -0.04 1.21 0.58 2dr3A1 ILE 199 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 2dr3A1 ILE 199 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2dr3A1 ASP 200 H 0.00 0.18 0.10 -0.55 8.40 8.13 2dr3A1 ASP 200 HA -0.00 0.02 0.33 -0.75 4.63 4.23 2dr3A1 ASP 200 HB2 -0.00 0.15 -0.16 -0.04 2.71 2.66 2dr3A1 ASP 200 HB3 -0.00 0.01 0.21 -0.04 2.70 2.88 2dr3A1 GLY 201 H -0.00 0.03 -0.28 -0.55 8.43 7.64 2dr3A1 GLY 201 HA2 -0.00 -0.03 0.22 -0.51 4.01 3.69 2dr3A1 GLY 201 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 2dr3A1 GLU 202 H -0.00 0.30 -0.34 -0.55 8.60 8.01 2dr3A1 GLU 202 HA -0.00 0.12 0.82 -0.75 4.29 4.47 2dr3A1 GLU 202 HB2 -0.01 0.05 -0.16 -0.04 2.09 1.93 2dr3A1 GLU 202 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 2dr3A1 GLU 202 HG2 -0.01 0.16 -0.28 -0.04 2.34 2.16 2dr3A1 GLU 202 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2dr3A1 LEU 203 H -0.01 0.14 0.10 -0.55 8.37 8.06 2dr3A1 LEU 203 HA -0.01 0.15 0.46 -0.75 4.35 4.20 2dr3A1 LEU 203 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 2dr3A1 LEU 203 HB3 -0.01 0.03 -0.12 -0.04 1.64 1.49 2dr3A1 LEU 203 HG -0.00 -0.04 -0.05 -0.04 1.64 1.50 2dr3A1 LEU 203 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2dr3A1 LEU 203 HD23 -0.00 0.00 -0.25 -0.04 0.89 0.60 2dr3A1 LYS 204 H -0.02 0.69 0.35 -0.55 8.42 8.89 2dr3A1 LYS 204 HA -0.05 0.15 0.97 -0.75 4.32 4.63 2dr3A1 LYS 204 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.92 2dr3A1 LYS 204 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 2dr3A1 LYS 204 HG2 -0.01 0.10 -0.14 -0.04 1.46 1.36 2dr3A1 LYS 204 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.36 2dr3A1 LYS 204 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 2dr3A1 LYS 204 HD3 -0.02 0.07 -0.20 -0.04 1.68 1.49 2dr3A1 LYS 204 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2dr3A1 LYS 204 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dr3A1 ARG 205 H -0.15 0.18 0.23 -0.55 8.46 8.17 2dr3A1 ARG 205 HA -0.17 0.31 0.95 -0.75 4.34 4.68 2dr3A1 ARG 205 HB2 -0.73 0.31 0.25 -0.04 1.90 1.69 2dr3A1 ARG 205 HB3 -1.47 0.01 0.06 -0.04 1.80 0.36 2dr3A1 ARG 205 HG2 -0.21 0.03 -0.01 -0.04 1.67 1.43 2dr3A1 ARG 205 HG3 -0.21 -0.04 0.03 -0.04 1.67 1.41 2dr3A1 ARG 205 HD2 -0.36 -0.03 -0.02 -0.04 3.22 2.77 2dr3A1 ARG 205 HD3 -0.39 0.04 -0.11 -0.04 3.22 2.72 2dr3A1 SER 206 H 0.09 0.55 0.37 -0.55 8.46 8.92 2dr3A1 SER 206 HA 0.30 0.17 0.68 -0.75 4.49 4.89 2dr3A1 SER 206 HB2 0.14 0.02 -0.19 -0.04 3.95 3.89 2dr3A1 SER 206 HB3 0.09 0.02 -0.39 -0.04 3.93 3.60 2dr3A1 LEU 207 H 0.32 0.80 0.33 -0.55 8.37 9.27 2dr3A1 LEU 207 HA 0.16 0.33 1.06 -0.75 4.35 5.15 2dr3A1 LEU 207 HB2 -0.11 -0.05 -0.10 -0.04 1.64 1.34 2dr3A1 LEU 207 HB3 0.15 0.06 0.05 -0.04 1.64 1.85 2dr3A1 LEU 207 HG -0.06 0.02 -0.09 -0.04 1.64 1.46 2dr3A1 LEU 207 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2dr3A1 LEU 207 HD23 0.08 0.01 -0.34 -0.04 0.89 0.60 2dr3A1 ILE 208 H 0.10 0.46 0.26 -0.55 8.25 8.52 2dr3A1 ILE 208 HA 0.09 0.20 0.68 -0.75 4.18 4.40 2dr3A1 ILE 208 HB 0.13 -0.01 -0.21 -0.04 1.89 1.76 2dr3A1 ILE 208 HG12 -0.03 0.06 -0.43 -0.04 1.49 1.05 2dr3A1 ILE 208 HG13 -0.04 0.17 -0.24 -0.04 1.21 1.06 2dr3A1 ILE 208 HG23 0.41 -0.01 -0.07 -0.04 0.93 1.22 2dr3A1 ILE 208 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.59 2dr3A1 VAL 209 H 0.02 0.30 0.07 -0.55 8.24 8.08 2dr3A1 VAL 209 HA -0.09 0.08 0.88 -0.75 4.13 4.25 2dr3A1 VAL 209 HB -0.18 0.19 0.16 -0.04 2.12 2.24 2dr3A1 VAL 209 HG13 -0.56 -0.00 -0.20 -0.04 0.97 0.17 2dr3A1 VAL 209 HG23 -0.06 -0.02 -0.07 -0.04 0.95 0.76 2dr3A1 TRP 210 H 0.08 0.40 0.32 -0.55 7.97 8.22 2dr3A1 TRP 210 HA -0.02 0.12 0.58 -0.75 4.62 4.54 2dr3A1 TRP 210 HB2 -0.16 -0.03 0.05 -0.04 3.23 3.05 2dr3A1 TRP 210 HB3 -0.36 -0.02 0.01 -0.04 3.23 2.82 2dr3A1 TRP 210 HD1 -0.01 0.01 -0.08 -0.04 7.22 7.10 2dr3A1 TRP 210 HE1 0.12 -0.03 -0.01 -0.04 10.20 10.23 2dr3A1 TRP 210 HE3 0.13 0.01 -0.13 -0.04 7.59 7.56 2dr3A1 TRP 210 HZ2 0.07 -0.02 -0.02 -0.04 7.44 7.43 2dr3A1 TRP 210 HZ3 0.09 -0.02 -0.09 -0.04 7.13 7.07 2dr3A1 TRP 210 HH2 0.05 -0.02 -0.04 -0.04 7.19 7.13 2dr3A1 LYS 211 H -0.11 0.35 0.19 -0.55 8.42 8.29 2dr3A1 LYS 211 HA -0.00 0.16 0.65 -0.75 4.32 4.37 2dr3A1 LYS 211 HB2 0.07 0.10 -0.17 -0.04 1.87 1.83 2dr3A1 LYS 211 HB3 -0.06 -0.13 -0.08 -0.04 1.79 1.47 2dr3A1 LYS 211 HG2 -0.05 0.11 -0.29 -0.04 1.46 1.19 2dr3A1 LYS 211 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.40 2dr3A1 LYS 211 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 2dr3A1 LYS 211 HD3 -0.07 -0.08 -0.26 -0.04 1.68 1.23 2dr3A1 LYS 211 HE2 -0.02 0.11 -0.21 -0.04 2.99 2.83 2dr3A1 LYS 211 HE3 0.01 -0.09 -0.04 -0.04 2.99 2.83 2dr3A1 MET 212 H 0.01 0.21 -0.00 -0.55 8.47 8.14 2dr3A1 MET 212 HA -0.10 0.01 0.61 -0.75 4.52 4.29 2dr3A1 MET 212 HB2 -0.32 -0.05 -0.26 -0.04 2.15 1.48 2dr3A1 MET 212 HB3 -0.03 0.07 0.01 -0.04 2.03 2.04 2dr3A1 MET 212 HG2 -0.08 -0.00 -0.07 -0.04 2.63 2.44 2dr3A1 MET 212 HG3 -0.04 0.19 -0.16 -0.04 2.56 2.51 2dr3A1 MET 212 HE3 -0.14 -0.04 -0.08 -0.04 2.10 1.80 2dr3A1 ARG 213 H -0.03 0.64 0.15 -0.55 8.46 8.66 2dr3A1 ARG 213 HA 0.01 -0.05 0.48 -0.75 4.34 4.03 2dr3A1 ARG 213 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 2dr3A1 ARG 213 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.81 2dr3A1 ARG 213 HG2 -0.01 0.28 0.27 -0.04 1.67 2.17 2dr3A1 ARG 213 HG3 -0.02 -0.05 0.17 -0.04 1.67 1.73 2dr3A1 ARG 213 HD2 0.00 -0.03 0.06 -0.04 3.22 3.22 2dr3A1 ARG 213 HD3 0.01 -0.06 0.09 -0.04 3.22 3.22 2dr3A1 GLY 214 H 0.01 0.04 0.22 -0.55 8.43 8.15 2dr3A1 GLY 214 HA2 0.00 -0.06 0.36 -0.51 4.01 3.81 2dr3A1 GLY 214 HA3 0.00 0.14 0.50 -0.51 4.01 4.14 2dr3A1 THR 215 H 0.03 0.31 0.01 -0.55 8.28 8.08 2dr3A1 THR 215 HA 0.02 -0.02 0.46 -0.75 4.39 4.11 2dr3A1 THR 215 HB 0.03 0.16 -0.06 -0.04 4.32 4.41 2dr3A1 THR 215 HG23 0.03 0.01 -0.25 -0.04 1.22 0.98 2dr3A1 SER 216 H 0.05 0.13 0.18 -0.55 8.46 8.27 2dr3A1 SER 216 HA -0.16 0.08 0.68 -0.75 4.49 4.33 2dr3A1 SER 216 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 2dr3A1 SER 216 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 2dr3A1 HIS 217 H -0.61 0.21 0.16 -0.55 8.41 7.63 2dr3A1 HIS 217 HA -1.15 0.12 0.53 -0.75 4.63 3.38 2dr3A1 HIS 217 HB2 -0.21 0.05 0.15 -0.04 3.26 3.21 2dr3A1 HIS 217 HB3 -0.23 0.12 -0.23 -0.04 3.20 2.82 2dr3A1 HIS 217 HD2 -0.10 0.24 -0.20 -0.04 6.97 6.87 2dr3A1 HIS 217 HE1 -0.15 0.07 -0.13 -0.04 7.75 7.50 2dr3A1 SER 218 H -0.08 0.60 0.32 -0.55 8.46 8.75 2dr3A1 SER 218 HA 0.10 -0.02 0.52 -0.75 4.49 4.34 2dr3A1 SER 218 HB2 0.18 0.04 0.24 -0.04 3.95 4.37 2dr3A1 SER 218 HB3 0.19 0.01 0.25 -0.04 3.93 4.34 2dr3A1 MET 219 H 0.02 0.09 0.23 -0.55 8.47 8.26 2dr3A1 MET 219 HA -0.04 0.28 0.81 -0.75 4.52 4.82 2dr3A1 MET 219 HB2 -0.06 -0.06 0.11 -0.04 2.15 2.11 2dr3A1 MET 219 HB3 -0.11 -0.02 0.20 -0.04 2.03 2.06 2dr3A1 MET 219 HG2 -0.11 0.09 0.05 -0.04 2.63 2.62 2dr3A1 MET 219 HG3 -0.10 -0.06 0.06 -0.04 2.56 2.41 2dr3A1 MET 219 HE3 -0.14 -0.03 0.04 -0.04 2.10 1.94 2dr3A1 ARG 220 H 0.01 0.04 -0.16 -0.55 8.46 7.80 2dr3A1 ARG 220 HA -0.13 0.16 0.85 -0.75 4.34 4.47 2dr3A1 ARG 220 HB2 -0.33 0.05 -0.02 -0.04 1.90 1.56 2dr3A1 ARG 220 HB3 -0.22 0.04 0.03 -0.04 1.80 1.62 2dr3A1 ARG 220 HG2 -0.04 0.01 -0.23 -0.04 1.67 1.37 2dr3A1 ARG 220 HG3 0.04 -0.06 0.00 -0.04 1.67 1.61 2dr3A1 ARG 220 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 2dr3A1 ARG 220 HD3 0.01 0.08 -0.06 -0.04 3.22 3.21 2dr3A1 ARG 221 H -0.15 0.13 0.19 -0.55 8.46 8.07 2dr3A1 ARG 221 HA -0.05 0.22 0.81 -0.75 4.34 4.57 2dr3A1 ARG 221 HB2 0.01 -0.01 0.07 -0.04 1.90 1.92 2dr3A1 ARG 221 HB3 -0.03 0.06 0.26 -0.04 1.80 2.05 2dr3A1 ARG 221 HG2 0.05 -0.09 -0.27 -0.04 1.67 1.32 2dr3A1 ARG 221 HG3 0.09 0.05 -0.15 -0.04 1.67 1.62 2dr3A1 ARG 221 HD2 0.05 0.09 -0.06 -0.04 3.22 3.26 2dr3A1 ARG 221 HD3 0.07 -0.05 -0.18 -0.04 3.22 3.02 2dr3A1 HIS 222 H 0.07 0.64 0.36 -0.55 8.41 8.94 2dr3A1 HIS 222 HA 0.12 0.27 0.99 -0.75 4.63 5.25 2dr3A1 HIS 222 HB2 0.12 -0.12 0.07 -0.04 3.26 3.29 2dr3A1 HIS 222 HB3 0.15 0.09 -0.07 -0.04 3.20 3.33 2dr3A1 HIS 222 HD2 0.05 -0.04 -0.01 -0.04 6.97 6.94 2dr3A1 HIS 222 HE1 0.06 0.03 -0.01 -0.04 7.75 7.79 2dr3A1 PRO 223 HA 0.20 0.27 0.68 -0.51 4.44 5.08 2dr3A1 PRO 223 HB2 0.12 0.03 0.06 -0.04 2.28 2.46 2dr3A1 PRO 223 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 2dr3A1 PRO 223 HG2 0.27 -0.02 -0.02 -0.04 2.03 2.22 2dr3A1 PRO 223 HG3 0.08 0.02 -0.07 -0.04 2.03 2.03 2dr3A1 PRO 223 HD2 0.28 0.31 0.01 -0.04 3.68 4.24 2dr3A1 PRO 223 HD3 0.14 0.03 -0.11 -0.04 3.65 3.67 2dr3A1 PHE 224 H 0.05 0.49 0.22 -0.55 8.34 8.54 2dr3A1 PHE 224 HA 0.26 0.17 0.59 -0.75 4.62 4.88 2dr3A1 PHE 224 HB2 0.05 0.05 -0.14 -0.04 3.15 3.07 2dr3A1 PHE 224 HB3 0.11 0.04 -0.22 -0.04 3.06 2.94 2dr3A1 PHE 224 HD2 0.11 0.05 -0.39 -0.04 7.28 7.00 2dr3A1 PHE 224 HE2 0.09 0.05 -0.22 -0.04 7.38 7.26 2dr3A1 PHE 224 HZ 0.08 0.27 -0.01 -0.04 7.32 7.62 2dr3A1 ASP 225 H 0.32 0.53 0.30 -0.55 8.40 9.00 2dr3A1 ASP 225 HA 0.01 0.16 0.93 -0.75 4.63 4.99 2dr3A1 ASP 225 HB2 0.22 -0.01 0.00 -0.04 2.71 2.88 2dr3A1 ASP 225 HB3 0.12 0.06 0.01 -0.04 2.70 2.85 2dr3A1 ILE 226 H 0.08 0.22 0.15 -0.55 8.25 8.15 2dr3A1 ILE 226 HA 0.19 0.10 0.68 -0.75 4.18 4.39 2dr3A1 ILE 226 HB 0.11 0.01 0.08 -0.04 1.89 2.05 2dr3A1 ILE 226 HG12 0.33 -0.01 -0.13 -0.04 1.49 1.64 2dr3A1 ILE 226 HG13 0.22 0.01 -0.19 -0.04 1.21 1.21 2dr3A1 ILE 226 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.88 2dr3A1 ILE 226 HD13 0.19 0.00 -0.17 -0.04 0.88 0.86 2dr3A1 THR 227 H 0.11 0.69 0.16 -0.55 8.28 8.69 2dr3A1 THR 227 HA 0.09 0.23 0.94 -0.75 4.39 4.89 2dr3A1 THR 227 HB 0.06 -0.12 0.15 -0.04 4.32 4.37 2dr3A1 THR 227 HG23 0.09 0.02 -0.26 -0.04 1.22 1.03 2dr3A1 ASP 228 H 0.05 0.17 0.15 -0.55 8.40 8.22 2dr3A1 ASP 228 HA 0.02 0.09 0.41 -0.75 4.63 4.38 2dr3A1 ASP 228 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 2dr3A1 ASP 228 HB3 -0.05 0.09 0.07 -0.04 2.70 2.76 2dr3A1 LYS 229 H 0.06 -0.01 -0.40 -0.55 8.42 7.51 2dr3A1 LYS 229 HA -0.04 0.37 0.91 -0.75 4.32 4.81 2dr3A1 LYS 229 HB2 0.06 -0.04 -0.02 -0.04 1.87 1.83 2dr3A1 LYS 229 HB3 0.09 0.05 0.15 -0.04 1.79 2.04 2dr3A1 LYS 229 HG2 0.00 0.13 -0.07 -0.04 1.46 1.48 2dr3A1 LYS 229 HG3 0.02 -0.14 -0.14 -0.04 1.46 1.16 2dr3A1 LYS 229 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 2dr3A1 LYS 229 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 2dr3A1 LYS 229 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2dr3A1 LYS 229 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 2dr3A1 GLY 230 H 0.06 0.53 -0.27 -0.55 8.43 8.21 2dr3A1 GLY 230 HA2 -0.26 -0.03 0.27 -0.51 4.01 3.49 2dr3A1 GLY 230 HA3 0.12 0.23 0.86 -0.51 4.01 4.72 2dr3A1 ILE 231 H 0.04 0.11 0.12 -0.55 8.25 7.97 2dr3A1 ILE 231 HA 0.14 0.23 0.80 -0.75 4.18 4.59 2dr3A1 ILE 231 HB -0.06 -0.02 0.04 -0.04 1.89 1.82 2dr3A1 ILE 231 HG12 0.28 0.06 -0.08 -0.04 1.49 1.70 2dr3A1 ILE 231 HG13 0.10 -0.12 -0.07 -0.04 1.21 1.07 2dr3A1 ILE 231 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.64 2dr3A1 ILE 231 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.90 2dr3A1 ILE 232 H 0.14 0.51 0.24 -0.55 8.25 8.59 2dr3A1 ILE 232 HA -0.09 0.17 0.82 -0.75 4.18 4.33 2dr3A1 ILE 232 HB -0.02 -0.08 0.12 -0.04 1.89 1.87 2dr3A1 ILE 232 HG12 -0.01 0.09 -0.09 -0.04 1.49 1.45 2dr3A1 ILE 232 HG13 0.04 -0.00 -0.56 -0.04 1.21 0.64 2dr3A1 ILE 232 HG23 -0.32 -0.00 -0.15 -0.04 0.93 0.42 2dr3A1 ILE 232 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2dr3A1 VAL 233 H -0.16 0.60 0.19 -0.55 8.24 8.33 2dr3A1 VAL 233 HA 0.01 0.15 0.86 -0.75 4.13 4.40 2dr3A1 VAL 233 HB -0.08 -0.04 0.00 -0.04 2.12 1.96 2dr3A1 VAL 233 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 2dr3A1 VAL 233 HG23 -0.09 -0.02 -0.16 -0.04 0.95 0.64 2dr3A1 TYR 234 H 0.18 0.60 0.13 -0.55 8.29 8.65 2dr3A1 TYR 234 HA 0.04 0.18 0.91 -0.75 4.56 4.93 2dr3A1 TYR 234 HB2 0.11 0.06 0.15 -0.04 3.06 3.34 2dr3A1 TYR 234 HB3 0.07 -0.08 0.03 -0.04 2.98 2.96 2dr3A1 TYR 234 HD2 0.09 0.07 -0.21 -0.04 7.15 7.05 2dr3A1 TYR 234 HE2 0.07 -0.05 -0.12 -0.04 6.85 6.71 2dr3A1 PRO 235 HA -0.55 0.11 0.38 -0.51 4.44 3.88 2dr3A1 PRO 235 HB2 -0.03 0.00 -0.00 -0.04 2.28 2.21 2dr3A1 PRO 235 HB3 -0.12 0.04 0.03 -0.04 2.02 1.93 2dr3A1 PRO 235 HG2 -0.06 -0.07 0.13 -0.04 2.03 1.99 2dr3A1 PRO 235 HG3 -0.13 0.14 0.06 -0.04 2.03 2.06 2dr3A1 PRO 235 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 2dr3A1 PRO 235 HD3 -0.09 0.51 -0.07 -0.04 3.65 3.97 2dr3A1 ASP 236 H 0.09 0.04 -0.31 -0.55 8.40 7.67 2dr3A1 ASP 236 HA 0.09 0.18 0.66 -0.75 4.63 4.79 2dr3A1 ASP 236 HB2 0.09 -0.02 -0.01 -0.04 2.71 2.72 2dr3A1 ASP 236 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 2dr3A1 LYS 237 H 0.22 0.46 -0.27 -0.55 8.42 8.27 2dr3A1 LYS 237 HA 0.10 0.17 0.97 -0.75 4.32 4.80 2dr3A1 LYS 237 HB2 0.18 0.06 0.04 -0.04 1.87 2.10 2dr3A1 LYS 237 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 2dr3A1 LYS 237 HG2 0.05 0.06 -0.21 -0.04 1.46 1.32 2dr3A1 LYS 237 HG3 0.15 -0.16 -0.19 -0.04 1.46 1.22 2dr3A1 LYS 237 HD2 -0.17 0.01 -0.04 -0.04 1.69 1.45 2dr3A1 LYS 237 HD3 -0.10 0.02 -0.04 -0.04 1.68 1.52 2dr3A1 LYS 237 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 2dr3A1 LYS 237 HE3 -0.30 0.00 -0.06 -0.04 2.99 2.60 2dr3A1 VAL 238 H 0.06 0.20 0.20 -0.55 8.24 8.16 2dr3A1 VAL 238 HA 0.01 0.43 1.01 -0.75 4.13 4.82 2dr3A1 VAL 238 HB -0.03 0.01 0.05 -0.04 2.12 2.10 2dr3A1 VAL 238 HG13 -0.00 -0.00 -0.26 -0.04 0.97 0.66 2dr3A1 VAL 238 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.89 2dr3A1 LEU 239 H 0.01 0.59 0.21 -0.55 8.37 8.64 2dr3A1 LEU 239 HA 0.02 0.13 0.86 -0.75 4.35 4.61 2dr3A1 LEU 239 HB2 0.06 0.01 -0.07 -0.04 1.64 1.60 2dr3A1 LEU 239 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.54 2dr3A1 LEU 239 HG 0.03 -0.03 -0.39 -0.04 1.64 1.20 2dr3A1 LEU 239 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2dr3A1 LEU 239 HD23 0.03 0.01 -0.27 -0.04 0.89 0.63 2dr3A1 LYS 240 H 0.01 0.23 0.09 -0.55 8.42 8.20 2dr3A1 LYS 240 HA 0.01 0.13 0.90 -0.75 4.32 4.62 2dr3A1 LYS 240 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2dr3A1 LYS 240 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2dr3A1 LYS 240 HG2 0.00 0.06 -0.24 -0.04 1.46 1.25 2dr3A1 LYS 240 HG3 0.01 0.04 -0.20 -0.04 1.46 1.26 2dr3A1 LYS 240 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2dr3A1 LYS 240 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2dr3A1 LYS 240 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2dr3A1 LYS 240 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2dr3A1 ARG 241 H 0.03 0.20 -0.03 -0.55 8.46 8.11 2dr3A1 ARG 241 HA 0.02 0.14 0.25 -0.75 4.34 3.99 2dr3A1 ARG 241 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 2dr3A1 ARG 241 HB3 0.03 0.02 -0.00 -0.04 1.80 1.80 2dr3A1 ARG 241 HG2 0.04 0.01 -0.16 -0.04 1.67 1.52 2dr3A1 ARG 241 HG3 0.04 0.03 -0.08 -0.04 1.67 1.61 2dr3A1 ARG 241 HD2 0.08 0.03 -0.08 -0.04 3.22 3.21 2dr3A1 ARG 241 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21