============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 20 0.900 75.110 28.310 103.914 -99.200 -91.000 PHE 22 1.000 84.031 32.244 106.850 -99.200 -91.000 PHE 33 1.000 110.705 49.741 110.656 -99.200 -91.000 PHE 51 1.000 83.991 31.068 101.770 -99.200 -91.000 TYR 53 0.840 91.552 30.395 102.781 -99.200 -91.000 PHE 60 1.000 92.264 35.022 106.810 -99.200 -91.000 PHE 64 1.000 103.360 42.947 109.226 -99.200 -91.000 TYR 67 0.840 103.378 54.082 104.034 -99.200 -91.000 TYR 74 0.840 95.956 56.975 109.617 -99.200 -91.000 PHE 75 1.000 98.015 52.321 107.141 -99.200 -91.000 PHE 79 1.000 100.077 49.166 115.266 -99.200 -91.000 TYR 83 0.840 95.820 49.876 111.168 -99.200 -91.000 TRP 85 1.040 91.901 46.752 108.120 -99.200 -91.000 TRP6 85 1.020 90.487 45.325 106.859 -99.200 -91.000 TYR 91 0.840 84.496 39.821 95.200 -99.200 -91.000 TYR 110 0.840 102.008 44.634 114.230 -99.200 -91.000 TYR 112 0.840 96.353 41.122 111.910 -99.200 -91.000 PHE 116 1.000 84.887 37.822 103.947 -99.200 -91.000 PHE 121 1.000 80.624 36.608 96.903 -99.200 -91.000 TRP 135 1.040 92.719 38.383 95.778 -99.200 -91.000 TRP6 135 1.020 90.833 39.543 94.949 -99.200 -91.000 TYR 143 0.840 90.537 58.796 98.873 -99.200 -91.000 HIS 164 0.900 92.762 38.695 84.737 -99.200 -91.000 TYR 165 0.840 84.322 37.544 90.468 -99.200 -91.000 PHE 169 1.000 89.780 44.400 97.811 -99.200 -91.000 TYR 173 0.840 93.513 51.468 105.345 -99.200 -91.000 TYR 184 0.840 95.571 60.275 95.577 -99.200 -91.000 HIS 185 0.900 100.047 57.248 101.030 -99.200 -91.000 PHE 186 1.000 99.689 56.951 93.576 -99.200 -91.000 HIS 189 0.900 98.452 46.535 99.018 -99.200 -91.000 HIS 190 0.900 102.411 39.313 93.397 -99.200 -91.000 HIS 196 0.900 95.852 25.059 97.915 -99.200 -91.000 TYR 200 0.840 92.179 26.301 98.618 -99.200 -91.000 HIS 206 0.900 104.910 33.685 102.087 -99.200 -91.000 HIS 208 0.900 107.510 43.174 98.025 -99.200 -91.000 HIS 212 0.900 103.950 53.657 94.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx2H1 SER 2 HA 0.05 -0.07 0.20 -0.75 4.49 3.92 2gx2H1 SER 2 HB2 0.08 -0.02 0.06 -0.04 3.95 4.03 2gx2H1 SER 2 HB3 0.13 0.13 0.01 -0.04 3.93 4.16 2gx2H1 VAL 3 H 0.06 0.13 0.07 -0.55 8.24 7.95 2gx2H1 VAL 3 HA 0.03 0.09 0.46 -0.75 4.13 3.95 2gx2H1 VAL 3 HB 0.08 0.02 -0.05 -0.04 2.12 2.13 2gx2H1 VAL 3 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.93 2gx2H1 VAL 3 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 2gx2H1 ILE 4 H 0.08 0.02 -0.21 -0.55 8.25 7.59 2gx2H1 ILE 4 HA -0.06 0.06 0.51 -0.75 4.18 3.94 2gx2H1 ILE 4 HB 0.15 -0.02 0.05 -0.04 1.89 2.03 2gx2H1 ILE 4 HG12 0.07 -0.05 0.03 -0.04 1.49 1.50 2gx2H1 ILE 4 HG13 0.01 -0.03 0.04 -0.04 1.21 1.18 2gx2H1 ILE 4 HG23 -0.40 0.01 -0.14 -0.04 0.93 0.35 2gx2H1 ILE 4 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 2gx2H1 LYS 5 H -0.02 0.14 0.14 -0.55 8.42 8.13 2gx2H1 LYS 5 HA 0.18 0.23 0.79 -0.75 4.32 4.77 2gx2H1 LYS 5 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 2gx2H1 LYS 5 HB3 0.06 -0.06 0.12 -0.04 1.79 1.87 2gx2H1 LYS 5 HG2 0.01 0.16 -0.14 -0.04 1.46 1.45 2gx2H1 LYS 5 HG3 0.01 -0.06 0.02 -0.04 1.46 1.38 2gx2H1 LYS 5 HD2 0.05 -0.09 0.01 -0.04 1.69 1.62 2gx2H1 LYS 5 HD3 0.07 0.14 -0.20 -0.04 1.68 1.66 2gx2H1 LYS 5 HE2 0.01 -0.11 -0.02 -0.04 2.99 2.83 2gx2H1 LYS 5 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 2gx2H1 PRO 6 HA 0.38 -0.03 0.48 -0.51 4.44 4.76 2gx2H1 PRO 6 HB2 0.13 0.02 0.02 -0.04 2.28 2.41 2gx2H1 PRO 6 HB3 0.18 0.01 0.12 -0.04 2.02 2.30 2gx2H1 PRO 6 HG2 0.09 0.01 0.12 -0.04 2.03 2.21 2gx2H1 PRO 6 HG3 0.08 0.04 0.09 -0.04 2.03 2.20 2gx2H1 PRO 6 HD2 0.12 0.13 0.25 -0.04 3.68 4.14 2gx2H1 PRO 6 HD3 0.19 0.17 0.16 -0.04 3.65 4.13 2gx2H1 ASP 7 H 0.09 0.15 -0.22 -0.55 8.40 7.87 2gx2H1 ASP 7 HA 0.11 0.31 1.04 -0.75 4.63 5.33 2gx2H1 ASP 7 HB2 0.05 -0.06 0.13 -0.04 2.71 2.79 2gx2H1 ASP 7 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 2gx2H1 MET 8 H 0.17 0.65 0.39 -0.55 8.47 9.13 2gx2H1 MET 8 HA 0.02 0.17 1.04 -0.75 4.52 5.00 2gx2H1 MET 8 HB2 0.28 -0.05 0.04 -0.04 2.15 2.38 2gx2H1 MET 8 HB3 -0.06 0.13 0.19 -0.04 2.03 2.25 2gx2H1 MET 8 HG2 -0.06 0.05 0.06 -0.04 2.63 2.63 2gx2H1 MET 8 HG3 0.03 0.05 -0.42 -0.04 2.56 2.18 2gx2H1 MET 8 HE3 -0.53 0.02 -0.03 -0.04 2.10 1.52 2gx2H1 LYS 9 H -0.01 0.71 0.47 -0.55 8.42 9.04 2gx2H1 LYS 9 HA 0.06 0.20 1.16 -0.75 4.32 4.98 2gx2H1 LYS 9 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2gx2H1 LYS 9 HB3 -0.00 0.04 0.23 -0.04 1.79 2.02 2gx2H1 LYS 9 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 2gx2H1 LYS 9 HG3 0.01 -0.06 -0.19 -0.04 1.46 1.18 2gx2H1 LYS 9 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2gx2H1 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2gx2H1 LYS 9 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2gx2H1 LYS 9 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2gx2H1 ILE 10 H 0.01 0.59 0.38 -0.55 8.25 8.67 2gx2H1 ILE 10 HA 0.01 0.25 0.98 -0.75 4.18 4.67 2gx2H1 ILE 10 HB -0.05 -0.17 -0.06 -0.04 1.89 1.57 2gx2H1 ILE 10 HG12 0.36 0.07 -0.21 -0.04 1.49 1.66 2gx2H1 ILE 10 HG13 0.17 -0.09 -0.69 -0.04 1.21 0.56 2gx2H1 ILE 10 HG23 -0.39 0.02 -0.26 -0.04 0.93 0.26 2gx2H1 ILE 10 HD13 -0.17 0.02 -0.24 -0.04 0.88 0.45 2gx2H1 LYS 11 H -0.20 0.70 0.36 -0.55 8.42 8.73 2gx2H1 LYS 11 HA -0.06 0.23 1.00 -0.75 4.32 4.74 2gx2H1 LYS 11 HB2 -0.03 -0.04 -0.06 -0.04 1.87 1.70 2gx2H1 LYS 11 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 2gx2H1 LYS 11 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 2gx2H1 LYS 11 HG3 -0.02 0.03 0.21 -0.04 1.46 1.63 2gx2H1 LYS 11 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2gx2H1 LYS 11 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2gx2H1 LYS 11 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 2gx2H1 LYS 11 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2gx2H1 LEU 12 H -0.02 0.56 0.43 -0.55 8.37 8.79 2gx2H1 LEU 12 HA 0.05 0.19 0.91 -0.75 4.35 4.75 2gx2H1 LEU 12 HB2 0.28 0.03 0.01 -0.04 1.64 1.92 2gx2H1 LEU 12 HB3 -0.09 0.05 -0.31 -0.04 1.64 1.24 2gx2H1 LEU 12 HG 0.03 -0.06 -0.06 -0.04 1.64 1.50 2gx2H1 LEU 12 HD13 0.27 0.00 -0.46 -0.04 0.93 0.70 2gx2H1 LEU 12 HD23 0.20 0.02 -0.26 -0.04 0.89 0.80 2gx2H1 ARG 13 H 0.13 0.53 0.32 -0.55 8.46 8.89 2gx2H1 ARG 13 HA 0.11 0.21 0.99 -0.75 4.34 4.90 2gx2H1 ARG 13 HB2 0.05 0.00 0.05 -0.04 1.90 1.97 2gx2H1 ARG 13 HB3 0.06 -0.01 0.18 -0.04 1.80 1.98 2gx2H1 ARG 13 HG2 0.05 0.00 -0.24 -0.04 1.67 1.44 2gx2H1 ARG 13 HG3 0.07 0.03 0.06 -0.04 1.67 1.79 2gx2H1 ARG 13 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 2gx2H1 ARG 13 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 2gx2H1 MET 14 H 0.18 0.86 0.41 -0.55 8.47 9.38 2gx2H1 MET 14 HA 0.07 0.27 1.02 -0.75 4.52 5.13 2gx2H1 MET 14 HB2 0.23 0.01 -0.11 -0.04 2.15 2.24 2gx2H1 MET 14 HB3 0.36 -0.05 0.08 -0.04 2.03 2.37 2gx2H1 MET 14 HG2 0.01 -0.02 -0.63 -0.04 2.63 1.95 2gx2H1 MET 14 HG3 0.02 0.03 -0.29 -0.04 2.56 2.29 2gx2H1 MET 14 HE3 -0.61 0.02 -0.22 -0.04 2.10 1.25 2gx2H1 GLU 15 H -0.03 0.67 0.35 -0.55 8.60 9.05 2gx2H1 GLU 15 HA -0.13 0.20 1.08 -0.75 4.29 4.69 2gx2H1 GLU 15 HB2 -0.05 0.03 0.22 -0.04 2.09 2.25 2gx2H1 GLU 15 HB3 -0.08 0.00 0.14 -0.04 1.99 2.01 2gx2H1 GLU 15 HG2 -0.02 0.02 0.06 -0.04 2.34 2.35 2gx2H1 GLU 15 HG3 -0.00 -0.03 -0.21 -0.04 2.34 2.06 2gx2H1 GLY 16 H -0.56 0.66 0.39 -0.55 8.43 8.37 2gx2H1 GLY 16 HA2 -0.18 0.07 0.62 -0.51 4.01 4.02 2gx2H1 GLY 16 HA3 -0.40 0.02 0.51 -0.51 4.01 3.64 2gx2H1 ALA 17 H 0.07 0.58 0.39 -0.55 8.40 8.90 2gx2H1 ALA 17 HA 0.25 0.33 0.56 -0.75 4.34 4.73 2gx2H1 ALA 17 HB3 0.04 -0.02 -0.25 -0.04 1.41 1.14 2gx2H1 VAL 18 H 0.29 0.67 0.16 -0.55 8.24 8.81 2gx2H1 VAL 18 HA 0.12 0.16 0.92 -0.75 4.13 4.58 2gx2H1 VAL 18 HB -0.17 0.10 0.06 -0.04 2.12 2.06 2gx2H1 VAL 18 HG13 -0.21 -0.02 -0.19 -0.04 0.97 0.51 2gx2H1 VAL 18 HG23 -0.70 -0.01 -0.22 -0.04 0.95 -0.03 2gx2H1 ASN 19 H 0.14 0.66 0.28 -0.55 8.53 9.05 2gx2H1 ASN 19 HA 0.09 -0.07 0.43 -0.75 4.76 4.46 2gx2H1 ASN 19 HB2 0.22 0.19 -0.18 -0.04 2.88 3.07 2gx2H1 ASN 19 HB3 0.16 0.03 0.25 -0.04 2.79 3.20 2gx2H1 ASN 19 HD21 0.19 0.20 0.02 -0.04 7.03 7.40 2gx2H1 ASN 19 HD22 0.14 0.06 -0.03 -0.04 7.74 7.87 2gx2H1 GLY 20 H 0.05 0.08 -0.32 -0.55 8.43 7.69 2gx2H1 GLY 20 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.68 2gx2H1 GLY 20 HA3 -0.14 0.13 0.52 -0.51 4.01 4.01 2gx2H1 HIS 21 H 0.16 0.44 -0.39 -0.55 8.41 8.07 2gx2H1 HIS 21 HA 0.09 0.21 0.96 -0.75 4.63 5.14 2gx2H1 HIS 21 HB2 0.16 0.03 0.19 -0.04 3.26 3.60 2gx2H1 HIS 21 HB3 0.14 0.07 0.07 -0.04 3.20 3.43 2gx2H1 HIS 21 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 2gx2H1 HIS 21 HE1 0.05 -0.05 0.03 -0.04 7.75 7.74 2gx2H1 PRO 22 HA 0.08 0.29 0.84 -0.51 4.44 5.13 2gx2H1 PRO 22 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 2gx2H1 PRO 22 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 2gx2H1 PRO 22 HG2 0.10 -0.00 0.09 -0.04 2.03 2.18 2gx2H1 PRO 22 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2gx2H1 PRO 22 HD2 0.13 0.08 0.33 -0.04 3.68 4.18 2gx2H1 PRO 22 HD3 0.04 0.24 0.17 -0.04 3.65 4.07 2gx2H1 PHE 23 H -0.24 0.62 0.41 -0.55 8.34 8.57 2gx2H1 PHE 23 HA 0.08 0.07 0.35 -0.75 4.62 4.36 2gx2H1 PHE 23 HB2 0.10 0.07 0.14 -0.04 3.15 3.41 2gx2H1 PHE 23 HB3 0.14 0.15 -0.14 -0.04 3.06 3.17 2gx2H1 PHE 23 HD2 0.16 0.10 -0.33 -0.04 7.28 7.17 2gx2H1 PHE 23 HE2 0.00 -0.05 -0.36 -0.04 7.38 6.93 2gx2H1 PHE 23 HZ -0.26 -0.01 -0.26 -0.04 7.32 6.75 2gx2H1 ALA 24 H 0.26 0.56 0.38 -0.55 8.40 9.06 2gx2H1 ALA 24 HA 0.04 0.35 1.00 -0.75 4.34 4.98 2gx2H1 ALA 24 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 2gx2H1 ILE 25 H 0.18 0.73 0.41 -0.55 8.25 9.02 2gx2H1 ILE 25 HA 0.16 0.16 1.10 -0.75 4.18 4.85 2gx2H1 ILE 25 HB 0.45 -0.05 -0.00 -0.04 1.89 2.26 2gx2H1 ILE 25 HG12 0.25 0.01 -0.09 -0.04 1.49 1.63 2gx2H1 ILE 25 HG13 0.44 -0.10 -0.59 -0.04 1.21 0.92 2gx2H1 ILE 25 HG23 0.11 0.01 -0.27 -0.04 0.93 0.74 2gx2H1 ILE 25 HD13 0.27 0.00 -0.18 -0.04 0.88 0.93 2gx2H1 GLU 26 H 0.08 0.64 0.43 -0.55 8.60 9.20 2gx2H1 GLU 26 HA 0.08 0.26 1.14 -0.75 4.29 5.01 2gx2H1 GLU 26 HB2 0.04 -0.02 0.17 -0.04 2.09 2.24 2gx2H1 GLU 26 HB3 0.03 0.05 0.20 -0.04 1.99 2.22 2gx2H1 GLU 26 HG2 0.05 0.08 0.18 -0.04 2.34 2.61 2gx2H1 GLU 26 HG3 0.06 -0.11 -0.17 -0.04 2.34 2.08 2gx2H1 GLY 27 H 0.02 0.58 0.43 -0.55 8.43 8.91 2gx2H1 GLY 27 HA2 -0.04 0.22 0.88 -0.51 4.01 4.56 2gx2H1 GLY 27 HA3 -0.08 -0.00 0.34 -0.51 4.01 3.76 2gx2H1 VAL 28 H -0.05 0.54 0.45 -0.55 8.24 8.63 2gx2H1 VAL 28 HA -0.05 0.32 1.02 -0.75 4.13 4.67 2gx2H1 VAL 28 HB -0.03 0.05 0.22 -0.04 2.12 2.32 2gx2H1 VAL 28 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.87 2gx2H1 VAL 28 HG23 -0.03 -0.02 0.08 -0.04 0.95 0.95 2gx2H1 GLY 29 H -0.04 0.63 0.49 -0.55 8.43 8.96 2gx2H1 GLY 29 HA2 -0.06 0.03 0.74 -0.51 4.01 4.20 2gx2H1 GLY 29 HA3 -0.07 0.12 0.59 -0.51 4.01 4.13 2gx2H1 LEU 30 H -0.11 0.70 0.49 -0.55 8.37 8.91 2gx2H1 LEU 30 HA 0.01 0.18 0.91 -0.75 4.35 4.70 2gx2H1 LEU 30 HB2 0.01 0.08 0.19 -0.04 1.64 1.87 2gx2H1 LEU 30 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.51 2gx2H1 LEU 30 HG -0.04 0.00 -0.16 -0.04 1.64 1.39 2gx2H1 LEU 30 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.82 2gx2H1 LEU 30 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.78 2gx2H1 GLY 31 H 0.08 0.68 0.45 -0.55 8.43 9.10 2gx2H1 GLY 31 HA2 -0.10 0.03 0.60 -0.51 4.01 4.04 2gx2H1 GLY 31 HA3 -0.42 0.07 0.47 -0.51 4.01 3.62 2gx2H1 LYS 32 H 0.13 0.73 0.27 -0.55 8.42 8.99 2gx2H1 LYS 32 HA 0.18 0.47 1.04 -0.75 4.32 5.26 2gx2H1 LYS 32 HB2 0.13 -0.10 0.25 -0.04 1.87 2.11 2gx2H1 LYS 32 HB3 0.15 -0.06 0.18 -0.04 1.79 2.02 2gx2H1 LYS 32 HG2 0.10 0.19 0.07 -0.04 1.46 1.78 2gx2H1 LYS 32 HG3 0.07 -0.08 -0.17 -0.04 1.46 1.24 2gx2H1 LYS 32 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 2gx2H1 LYS 32 HD3 0.09 -0.01 0.02 -0.04 1.68 1.73 2gx2H1 LYS 32 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2gx2H1 LYS 32 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2gx2H1 PRO 33 HA -0.01 0.06 0.40 -0.51 4.44 4.38 2gx2H1 PRO 33 HB2 -0.72 -0.00 0.00 -0.04 2.28 1.52 2gx2H1 PRO 33 HB3 -0.45 0.09 -0.00 -0.04 2.02 1.62 2gx2H1 PRO 33 HG2 -0.13 0.10 -0.01 -0.04 2.03 1.94 2gx2H1 PRO 33 HG3 -0.31 -0.01 -0.11 -0.04 2.03 1.56 2gx2H1 PRO 33 HD2 0.05 0.24 0.13 -0.04 3.68 4.06 2gx2H1 PRO 33 HD3 0.28 0.23 -0.11 -0.04 3.65 4.01 2gx2H1 PHE 34 H -0.05 0.16 -0.15 -0.55 8.34 7.75 2gx2H1 PHE 34 HA 0.09 0.16 0.52 -0.75 4.62 4.63 2gx2H1 PHE 34 HB2 0.07 -0.01 0.02 -0.04 3.15 3.18 2gx2H1 PHE 34 HB3 0.06 0.01 0.08 -0.04 3.06 3.17 2gx2H1 PHE 34 HD2 0.05 -0.01 -0.03 -0.04 7.28 7.25 2gx2H1 PHE 34 HE2 0.03 0.01 -0.22 -0.04 7.38 7.16 2gx2H1 PHE 34 HZ 0.02 0.09 -0.09 -0.04 7.32 7.31 2gx2H1 GLU 35 H 0.19 0.21 -0.33 -0.55 8.60 8.12 2gx2H1 GLU 35 HA 0.16 0.17 0.82 -0.75 4.29 4.68 2gx2H1 GLU 35 HB2 0.13 0.01 0.09 -0.04 2.09 2.28 2gx2H1 GLU 35 HB3 0.11 -0.01 0.11 -0.04 1.99 2.16 2gx2H1 GLU 35 HG2 0.16 -0.05 -0.04 -0.04 2.34 2.37 2gx2H1 GLU 35 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 2gx2H1 GLY 36 H 0.17 0.28 -0.27 -0.55 8.43 8.07 2gx2H1 GLY 36 HA2 0.18 -0.02 -0.23 -0.51 4.01 3.44 2gx2H1 GLY 36 HA3 0.16 0.17 0.46 -0.51 4.01 4.28 2gx2H1 LYS 37 H 0.18 0.24 -0.03 -0.55 8.42 8.25 2gx2H1 LYS 37 HA 0.13 0.41 1.14 -0.75 4.32 5.23 2gx2H1 LYS 37 HB2 0.06 -0.11 0.04 -0.04 1.87 1.82 2gx2H1 LYS 37 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 2gx2H1 LYS 37 HG2 -0.05 0.04 -0.05 -0.04 1.46 1.36 2gx2H1 LYS 37 HG3 0.10 0.14 -0.37 -0.04 1.46 1.29 2gx2H1 LYS 37 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.57 2gx2H1 LYS 37 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 2gx2H1 LYS 37 HE2 -0.08 0.08 -0.02 -0.04 2.99 2.94 2gx2H1 LYS 37 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.80 2gx2H1 GLN 38 H -0.03 0.52 0.41 -0.55 8.47 8.82 2gx2H1 GLN 38 HA -0.28 0.12 0.85 -0.75 4.36 4.30 2gx2H1 GLN 38 HB2 -0.64 0.03 0.00 -0.04 2.15 1.50 2gx2H1 GLN 38 HB3 -0.95 0.02 -0.27 -0.04 2.02 0.77 2gx2H1 GLN 38 HG2 -0.08 0.06 -0.14 -0.04 2.40 2.20 2gx2H1 GLN 38 HG3 -0.12 -0.07 -0.31 -0.04 2.39 1.85 2gx2H1 GLN 38 HE21 0.21 0.13 -0.31 -0.04 6.97 6.95 2gx2H1 GLN 38 HE22 0.11 0.02 -0.26 -0.04 7.69 7.53 2gx2H1 SER 39 H -0.25 0.69 0.47 -0.55 8.46 8.82 2gx2H1 SER 39 HA -0.36 0.36 0.93 -0.75 4.49 4.66 2gx2H1 SER 39 HB2 -0.95 -0.01 0.12 -0.04 3.95 3.06 2gx2H1 SER 39 HB3 -0.85 0.01 -0.06 -0.04 3.93 2.99 2gx2H1 MET 40 H -0.16 0.53 0.44 -0.55 8.47 8.74 2gx2H1 MET 40 HA -0.09 0.11 0.86 -0.75 4.52 4.64 2gx2H1 MET 40 HB2 -0.06 0.07 -0.07 -0.04 2.15 2.05 2gx2H1 MET 40 HB3 -0.06 0.04 -0.18 -0.04 2.03 1.78 2gx2H1 MET 40 HG2 -0.01 0.03 -0.11 -0.04 2.63 2.50 2gx2H1 MET 40 HG3 -0.05 -0.07 -0.23 -0.04 2.56 2.17 2gx2H1 MET 40 HE3 0.14 0.01 -0.27 -0.04 2.10 1.95 2gx2H1 ASP 41 H -0.06 0.76 0.47 -0.55 8.40 9.02 2gx2H1 ASP 41 HA -0.04 0.24 1.13 -0.75 4.63 5.21 2gx2H1 ASP 41 HB2 -0.04 0.00 0.25 -0.04 2.71 2.88 2gx2H1 ASP 41 HB3 -0.03 -0.00 0.06 -0.04 2.70 2.69 2gx2H1 LEU 42 H -0.06 0.76 0.43 -0.55 8.37 8.95 2gx2H1 LEU 42 HA -0.10 0.26 1.12 -0.75 4.35 4.88 2gx2H1 LEU 42 HB2 -0.06 -0.07 0.07 -0.04 1.64 1.55 2gx2H1 LEU 42 HB3 -0.21 0.01 -0.07 -0.04 1.64 1.34 2gx2H1 LEU 42 HG -0.19 -0.08 -0.42 -0.04 1.64 0.90 2gx2H1 LEU 42 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 2gx2H1 LEU 42 HD23 -0.84 0.01 -0.23 -0.04 0.89 -0.21 2gx2H1 LYS 43 H -0.01 0.78 0.42 -0.55 8.42 9.05 2gx2H1 LYS 43 HA 0.02 0.44 1.22 -0.75 4.32 5.25 2gx2H1 LYS 43 HB2 0.02 -0.04 0.14 -0.04 1.87 1.94 2gx2H1 LYS 43 HB3 0.02 0.06 -0.01 -0.04 1.79 1.81 2gx2H1 LYS 43 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 2gx2H1 LYS 43 HG3 -0.01 -0.06 -0.36 -0.04 1.46 0.98 2gx2H1 LYS 43 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2gx2H1 LYS 43 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 2gx2H1 LYS 43 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2gx2H1 LYS 43 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2gx2H1 VAL 44 H 0.07 0.53 0.35 -0.55 8.24 8.64 2gx2H1 VAL 44 HA 0.15 0.07 0.73 -0.75 4.13 4.32 2gx2H1 VAL 44 HB 0.07 -0.07 0.22 -0.04 2.12 2.30 2gx2H1 VAL 44 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.86 2gx2H1 VAL 44 HG23 0.16 0.02 0.04 -0.04 0.95 1.13 2gx2H1 LYS 45 H 0.12 0.58 0.49 -0.55 8.42 9.05 2gx2H1 LYS 45 HA 0.05 0.17 0.90 -0.75 4.32 4.69 2gx2H1 LYS 45 HB2 0.07 -0.03 0.00 -0.04 1.87 1.88 2gx2H1 LYS 45 HB3 0.05 -0.02 0.05 -0.04 1.79 1.82 2gx2H1 LYS 45 HG2 0.07 0.02 0.05 -0.04 1.46 1.57 2gx2H1 LYS 45 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 2gx2H1 LYS 45 HD2 0.04 0.10 -0.29 -0.04 1.69 1.51 2gx2H1 LYS 45 HD3 0.04 0.02 -0.13 -0.04 1.68 1.57 2gx2H1 LYS 45 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2gx2H1 LYS 45 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2gx2H1 GLU 46 H 0.12 0.39 0.37 -0.55 8.60 8.93 2gx2H1 GLU 46 HA 0.07 0.20 0.88 -0.75 4.29 4.68 2gx2H1 GLU 46 HB2 0.09 -0.09 0.05 -0.04 2.09 2.10 2gx2H1 GLU 46 HB3 0.08 0.06 0.01 -0.04 1.99 2.09 2gx2H1 GLU 46 HG2 0.05 0.07 -0.02 -0.04 2.34 2.40 2gx2H1 GLU 46 HG3 0.06 -0.06 -0.40 -0.04 2.34 1.90 2gx2H1 GLY 47 H 0.08 0.18 0.14 -0.55 8.43 8.30 2gx2H1 GLY 47 HA2 0.11 0.07 0.34 -0.51 4.01 4.02 2gx2H1 GLY 47 HA3 0.20 0.19 0.67 -0.51 4.01 4.56 2gx2H1 GLY 48 H 0.06 -0.01 -0.32 -0.55 8.43 7.62 2gx2H1 GLY 48 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2gx2H1 GLY 48 HA3 0.02 0.00 0.18 -0.51 4.01 3.71 2gx2H1 PRO 49 HA -0.03 -0.05 0.39 -0.51 4.44 4.24 2gx2H1 PRO 49 HB2 -0.04 0.14 -0.01 -0.04 2.28 2.33 2gx2H1 PRO 49 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.98 2gx2H1 PRO 49 HG2 -0.04 0.07 0.09 -0.04 2.03 2.11 2gx2H1 PRO 49 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 2gx2H1 PRO 49 HD2 -0.01 0.13 0.34 -0.04 3.68 4.10 2gx2H1 PRO 49 HD3 -0.00 0.02 0.13 -0.04 3.65 3.75 2gx2H1 LEU 50 H -0.13 0.07 0.11 -0.55 8.37 7.87 2gx2H1 LEU 50 HA -0.30 0.21 0.41 -0.75 4.35 3.91 2gx2H1 LEU 50 HB2 -0.50 0.03 0.12 -0.04 1.64 1.25 2gx2H1 LEU 50 HB3 -1.44 -0.05 0.01 -0.04 1.64 0.12 2gx2H1 LEU 50 HG -0.17 -0.07 0.02 -0.04 1.64 1.38 2gx2H1 LEU 50 HD13 -0.42 -0.01 -0.08 -0.04 0.93 0.37 2gx2H1 LEU 50 HD23 -0.34 0.05 -0.13 -0.04 0.89 0.43 2gx2H1 PRO 51 HA -0.13 0.15 0.61 -0.51 4.44 4.56 2gx2H1 PRO 51 HB2 -0.04 -0.02 0.18 -0.04 2.28 2.36 2gx2H1 PRO 51 HB3 -0.08 0.05 0.13 -0.04 2.02 2.08 2gx2H1 PRO 51 HG2 0.17 -0.05 -0.06 -0.04 2.03 2.04 2gx2H1 PRO 51 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2gx2H1 PRO 51 HD2 -0.13 0.00 0.18 -0.04 3.68 3.69 2gx2H1 PRO 51 HD3 -0.08 0.33 0.21 -0.04 3.65 4.07 2gx2H1 PHE 52 H -0.76 0.12 -0.51 -0.55 8.34 6.64 2gx2H1 PHE 52 HA -0.18 0.32 0.78 -0.75 4.62 4.78 2gx2H1 PHE 52 HB2 -0.31 -0.12 -0.13 -0.04 3.15 2.55 2gx2H1 PHE 52 HB3 -0.19 0.04 -0.27 -0.04 3.06 2.60 2gx2H1 PHE 52 HD2 -0.23 0.12 -0.40 -0.04 7.28 6.73 2gx2H1 PHE 52 HE2 -0.51 0.03 -0.19 -0.04 7.38 6.68 2gx2H1 PHE 52 HZ -1.65 0.00 -0.20 -0.04 7.32 5.43 2gx2H1 ALA 53 H -0.06 0.38 0.18 -0.55 8.40 8.35 2gx2H1 ALA 53 HA -0.24 0.11 0.40 -0.75 4.34 3.86 2gx2H1 ALA 53 HB3 -0.14 -0.02 0.14 -0.04 1.41 1.35 2gx2H1 TYR 54 H -0.35 0.26 0.18 -0.55 8.29 7.83 2gx2H1 TYR 54 HA -0.14 0.11 0.28 -0.75 4.56 4.06 2gx2H1 TYR 54 HB2 -0.67 0.12 0.11 -0.04 3.06 2.58 2gx2H1 TYR 54 HB3 -0.30 -0.01 -0.03 -0.04 2.98 2.60 2gx2H1 TYR 54 HD2 -0.01 -0.00 -0.12 -0.04 7.15 6.97 2gx2H1 TYR 54 HE2 0.14 0.03 -0.11 -0.04 6.85 6.86 2gx2H1 ASP 55 H -0.04 0.10 -0.43 -0.55 8.40 7.48 2gx2H1 ASP 55 HA 0.26 0.05 0.25 -0.75 4.63 4.43 2gx2H1 ASP 55 HB2 -0.18 -0.02 -0.14 -0.04 2.71 2.33 2gx2H1 ASP 55 HB3 -0.48 0.01 -0.17 -0.04 2.70 2.02 2gx2H1 ILE 56 H 0.08 0.42 -0.42 -0.55 8.25 7.78 2gx2H1 ILE 56 HA 0.64 0.05 0.23 -0.75 4.18 4.35 2gx2H1 ILE 56 HB 0.36 -0.02 -0.03 -0.04 1.89 2.16 2gx2H1 ILE 56 HG12 0.01 0.37 -0.10 -0.04 1.49 1.74 2gx2H1 ILE 56 HG13 -0.11 0.04 -0.44 -0.04 1.21 0.66 2gx2H1 ILE 56 HG23 -0.11 -0.02 -0.09 -0.04 0.93 0.68 2gx2H1 ILE 56 HD13 -0.45 -0.03 -0.17 -0.04 0.88 0.19 2gx2H1 LEU 57 H 0.05 0.48 -0.52 -0.55 8.37 7.83 2gx2H1 LEU 57 HA -0.28 0.16 0.59 -0.75 4.35 4.07 2gx2H1 LEU 57 HB2 -0.30 0.13 -0.08 -0.04 1.64 1.34 2gx2H1 LEU 57 HB3 -0.57 -0.04 -0.13 -0.04 1.64 0.85 2gx2H1 LEU 57 HG -0.24 -0.03 -0.19 -0.04 1.64 1.14 2gx2H1 LEU 57 HD13 -0.57 0.00 -0.15 -0.04 0.93 0.18 2gx2H1 LEU 57 HD23 -1.01 0.00 -0.25 -0.04 0.89 -0.41 2gx2H1 THR 58 H 0.32 0.25 -0.16 -0.55 8.28 8.15 2gx2H1 THR 58 HA 0.52 0.04 0.20 -0.75 4.39 4.40 2gx2H1 THR 58 HB 0.38 0.01 -0.13 -0.04 4.32 4.55 2gx2H1 THR 58 HG23 0.49 0.03 -0.12 -0.04 1.22 1.57 2gx2H1 THR 59 H 0.23 0.18 -0.35 -0.55 8.28 7.79 2gx2H1 THR 59 HA 0.07 0.12 0.27 -0.75 4.39 4.10 2gx2H1 THR 59 HB -0.03 0.03 -0.06 -0.04 4.32 4.22 2gx2H1 THR 59 HG23 -0.39 -0.01 -0.13 -0.04 1.22 0.65 2gx2H1 VAL 60 H 0.08 0.34 -0.63 -0.55 8.24 7.48 2gx2H1 VAL 60 HA 0.43 0.11 0.52 -0.75 4.13 4.44 2gx2H1 VAL 60 HB -0.13 0.15 -0.03 -0.04 2.12 2.07 2gx2H1 VAL 60 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.85 2gx2H1 VAL 60 HG23 0.37 -0.03 -0.18 -0.04 0.95 1.06 2gx2H1 PHE 61 H 0.07 0.23 -0.28 -0.55 8.34 7.81 2gx2H1 PHE 61 HA 0.26 0.05 0.09 -0.75 4.62 4.26 2gx2H1 PHE 61 HB2 0.20 0.14 -0.06 -0.04 3.15 3.38 2gx2H1 PHE 61 HB3 0.20 -0.04 -0.14 -0.04 3.06 3.05 2gx2H1 PHE 61 HD2 0.19 -0.01 -0.26 -0.04 7.28 7.17 2gx2H1 PHE 61 HE2 -0.00 -0.03 -0.24 -0.04 7.38 7.06 2gx2H1 PHE 61 HZ 0.06 -0.03 -0.20 -0.04 7.32 7.11 2gx2H1 ASN 65 HA 0.25 -0.09 0.13 -0.75 4.76 4.30 2gx2H1 ASN 65 HB2 -0.03 0.09 0.10 -0.04 2.88 3.01 2gx2H1 ASN 65 HB3 0.40 0.02 0.03 -0.04 2.79 3.21 2gx2H1 ASN 65 HD21 -0.85 0.02 -0.13 -0.04 7.03 6.03 2gx2H1 ASN 65 HD22 0.28 0.06 -0.11 -0.04 7.74 7.94 2gx2H1 ARG 66 H -0.10 0.14 -0.07 -0.55 8.46 7.87 2gx2H1 ARG 66 HA -0.19 0.20 0.14 -0.75 4.34 3.73 2gx2H1 ARG 66 HB2 -0.89 0.03 -0.05 -0.04 1.90 0.95 2gx2H1 ARG 66 HB3 -2.85 -0.06 -0.14 -0.04 1.80 -1.29 2gx2H1 ARG 66 HG2 -0.76 -0.03 -0.13 -0.04 1.67 0.71 2gx2H1 ARG 66 HG3 -0.39 0.00 -0.07 -0.04 1.67 1.17 2gx2H1 ARG 66 HD2 -0.10 -0.03 -0.17 -0.04 3.22 2.88 2gx2H1 ARG 66 HD3 -0.06 0.10 -0.20 -0.04 3.22 3.02 2gx2H1 VAL 67 H -0.09 0.09 -0.77 -0.55 8.24 6.92 2gx2H1 VAL 67 HA -0.06 -0.03 0.32 -0.75 4.13 3.60 2gx2H1 VAL 67 HB 0.00 -0.03 -0.14 -0.04 2.12 1.91 2gx2H1 VAL 67 HG13 -1.18 0.02 -0.32 -0.04 0.97 -0.55 2gx2H1 VAL 67 HG23 -0.17 -0.01 -0.19 -0.04 0.95 0.53 2gx2H1 PHE 68 H -0.03 0.45 -0.43 -0.55 8.34 7.78 2gx2H1 PHE 68 HA -0.02 0.07 0.55 -0.75 4.62 4.47 2gx2H1 PHE 68 HB2 0.02 0.20 -0.03 -0.04 3.15 3.29 2gx2H1 PHE 68 HB3 0.04 -0.04 -0.24 -0.04 3.06 2.78 2gx2H1 PHE 68 HD2 0.02 0.07 -0.30 -0.04 7.28 7.03 2gx2H1 PHE 68 HE2 0.07 -0.00 -0.28 -0.04 7.38 7.12 2gx2H1 PHE 68 HZ 0.23 0.03 -0.27 -0.04 7.32 7.27 2gx2H1 ALA 69 H 0.07 0.58 -0.26 -0.55 8.40 8.24 2gx2H1 ALA 69 HA 0.05 0.20 0.52 -0.75 4.34 4.36 2gx2H1 ALA 69 HB3 0.05 -0.01 -0.22 -0.04 1.41 1.18 2gx2H1 LYS 70 H 0.04 0.63 0.23 -0.55 8.42 8.77 2gx2H1 LYS 70 HA 0.16 0.15 0.54 -0.75 4.32 4.42 2gx2H1 LYS 70 HB2 0.13 0.09 -0.22 -0.04 1.87 1.83 2gx2H1 LYS 70 HB3 0.05 -0.12 0.25 -0.04 1.79 1.93 2gx2H1 LYS 70 HG2 0.09 -0.09 -0.19 -0.04 1.46 1.23 2gx2H1 LYS 70 HG3 0.14 0.27 0.07 -0.04 1.46 1.90 2gx2H1 LYS 70 HD2 0.13 0.06 0.05 -0.04 1.69 1.89 2gx2H1 LYS 70 HD3 0.09 -0.07 0.01 -0.04 1.68 1.67 2gx2H1 LYS 70 HE2 0.08 -0.06 -0.03 -0.04 2.99 2.94 2gx2H1 LYS 70 HE3 0.10 0.05 0.03 -0.04 2.99 3.13 2gx2H1 TYR 71 H 0.28 0.25 0.25 -0.55 8.29 8.53 2gx2H1 TYR 71 HA 0.03 0.11 0.90 -0.75 4.56 4.84 2gx2H1 TYR 71 HB2 0.06 -0.01 0.15 -0.04 3.06 3.22 2gx2H1 TYR 71 HB3 0.02 0.16 -0.04 -0.04 2.98 3.07 2gx2H1 TYR 71 HD2 -0.04 0.19 -0.22 -0.04 7.15 7.04 2gx2H1 TYR 71 HE2 -0.22 0.06 -0.11 -0.04 6.85 6.54 2gx2H1 PRO 72 HA 0.07 0.09 0.48 -0.51 4.44 4.57 2gx2H1 PRO 72 HB2 0.05 -0.12 -0.04 -0.04 2.28 2.12 2gx2H1 PRO 72 HB3 0.05 0.00 0.13 -0.04 2.02 2.15 2gx2H1 PRO 72 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 2gx2H1 PRO 72 HG3 0.03 0.11 0.08 -0.04 2.03 2.22 2gx2H1 PRO 72 HD2 -0.03 0.01 0.08 -0.04 3.68 3.70 2gx2H1 PRO 72 HD3 -0.11 0.32 0.31 -0.04 3.65 4.13 2gx2H1 GLU 73 H 0.05 0.11 0.17 -0.55 8.60 8.39 2gx2H1 GLU 73 HA 0.06 0.18 0.41 -0.75 4.29 4.18 2gx2H1 GLU 73 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 2gx2H1 GLU 73 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 2gx2H1 GLU 73 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 2gx2H1 GLU 73 HG3 0.04 -0.02 0.11 -0.04 2.34 2.43 2gx2H1 ASN 74 H 0.04 0.01 -0.24 -0.55 8.53 7.80 2gx2H1 ASN 74 HA 0.03 0.16 0.48 -0.75 4.76 4.66 2gx2H1 ASN 74 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 2gx2H1 ASN 74 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 2gx2H1 ASN 74 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 2gx2H1 ASN 74 HD22 0.04 0.02 -0.00 -0.04 7.74 7.76 2gx2H1 ILE 75 H 0.06 0.44 -0.60 -0.55 8.25 7.60 2gx2H1 ILE 75 HA -0.01 0.13 0.91 -0.75 4.18 4.46 2gx2H1 ILE 75 HB 0.12 0.05 -0.06 -0.04 1.89 1.96 2gx2H1 ILE 75 HG12 -0.00 0.08 -0.16 -0.04 1.49 1.37 2gx2H1 ILE 75 HG13 0.02 -0.16 -0.37 -0.04 1.21 0.66 2gx2H1 ILE 75 HG23 -0.25 0.05 -0.15 -0.04 0.93 0.54 2gx2H1 ILE 75 HD13 -0.05 -0.01 -0.29 -0.04 0.88 0.48 2gx2H1 VAL 76 H -0.04 0.07 0.04 -0.55 8.24 7.76 2gx2H1 VAL 76 HA -0.05 0.07 0.34 -0.75 4.13 3.74 2gx2H1 VAL 76 HB -0.05 -0.10 -0.02 -0.04 2.12 1.91 2gx2H1 VAL 76 HG13 -0.06 -0.02 -0.48 -0.04 0.97 0.37 2gx2H1 VAL 76 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 2gx2H1 ASP 77 H -0.14 0.18 0.10 -0.55 8.40 8.00 2gx2H1 ASP 77 HA -0.88 0.15 0.75 -0.75 4.63 3.89 2gx2H1 ASP 77 HB2 -0.25 0.19 0.08 -0.04 2.71 2.70 2gx2H1 ASP 77 HB3 -0.17 -0.04 0.21 -0.04 2.70 2.66 2gx2H1 TYR 78 H -0.33 0.31 -0.02 -0.55 8.29 7.69 2gx2H1 TYR 78 HA -0.35 0.16 0.29 -0.75 4.56 3.92 2gx2H1 TYR 78 HB2 -0.43 0.08 0.04 -0.04 3.06 2.71 2gx2H1 TYR 78 HB3 -1.18 -0.04 0.01 -0.04 2.98 1.73 2gx2H1 TYR 78 HD2 -0.82 0.06 -0.16 -0.04 7.15 6.18 2gx2H1 TYR 78 HE2 -0.15 0.02 -0.16 -0.04 6.85 6.52 2gx2H1 PHE 79 H -0.47 0.10 -0.28 -0.55 8.34 7.14 2gx2H1 PHE 79 HA -0.42 0.11 0.35 -0.75 4.62 3.91 2gx2H1 PHE 79 HB2 -0.22 0.11 -0.15 -0.04 3.15 2.85 2gx2H1 PHE 79 HB3 -0.23 -0.03 -0.26 -0.04 3.06 2.50 2gx2H1 PHE 79 HD2 -0.82 0.04 -0.15 -0.04 7.28 6.31 2gx2H1 PHE 79 HE2 -0.42 0.04 -0.14 -0.04 7.38 6.82 2gx2H1 PHE 79 HZ -1.21 0.03 -0.16 -0.04 7.32 5.94 2gx2H1 LYS 80 H -0.06 0.13 -0.12 -0.55 8.42 7.82 2gx2H1 LYS 80 HA 0.17 0.08 0.42 -0.75 4.32 4.23 2gx2H1 LYS 80 HB2 -0.03 0.02 0.08 -0.04 1.87 1.91 2gx2H1 LYS 80 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 2gx2H1 LYS 80 HG2 -0.12 -0.00 0.01 -0.04 1.46 1.31 2gx2H1 LYS 80 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.39 2gx2H1 LYS 80 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2gx2H1 LYS 80 HD3 -0.15 -0.03 -0.03 -0.04 1.68 1.43 2gx2H1 LYS 80 HE2 -0.48 -0.08 -0.21 -0.04 2.99 2.18 2gx2H1 LYS 80 HE3 -0.47 -0.06 -0.08 -0.04 2.99 2.34 2gx2H1 GLN 81 H -0.12 0.26 -0.42 -0.55 8.47 7.64 2gx2H1 GLN 81 HA -0.03 0.06 0.37 -0.75 4.36 4.00 2gx2H1 GLN 81 HB2 -0.23 0.13 0.04 -0.04 2.15 2.05 2gx2H1 GLN 81 HB3 -0.16 -0.04 -0.07 -0.04 2.02 1.71 2gx2H1 GLN 81 HG2 -0.06 -0.02 0.04 -0.04 2.40 2.31 2gx2H1 GLN 81 HG3 -0.10 0.07 0.04 -0.04 2.39 2.36 2gx2H1 GLN 81 HE21 -0.08 0.14 -0.07 -0.04 6.97 6.91 2gx2H1 GLN 81 HE22 -0.14 0.09 -0.43 -0.04 7.69 7.15 2gx2H1 SER 82 H -0.22 0.23 -0.35 -0.55 8.46 7.57 2gx2H1 SER 82 HA -0.24 0.04 0.39 -0.75 4.49 3.92 2gx2H1 SER 82 HB2 -0.31 0.09 0.02 -0.04 3.95 3.71 2gx2H1 SER 82 HB3 -0.49 0.06 0.09 -0.04 3.93 3.55 2gx2H1 PHE 83 H 0.16 0.27 -0.44 -0.55 8.34 7.78 2gx2H1 PHE 83 HA 0.06 -0.16 0.50 -0.75 4.62 4.27 2gx2H1 PHE 83 HB2 0.06 0.12 -0.01 -0.04 3.15 3.28 2gx2H1 PHE 83 HB3 0.07 0.01 -0.01 -0.04 3.06 3.09 2gx2H1 PHE 83 HD2 0.12 0.13 -0.10 -0.04 7.28 7.39 2gx2H1 PHE 83 HE2 0.27 0.00 -0.27 -0.04 7.38 7.34 2gx2H1 PHE 83 HZ 0.28 -0.02 -0.14 -0.04 7.32 7.39 2gx2H1 PRO 84 HA 0.35 0.04 0.31 -0.51 4.44 4.64 2gx2H1 PRO 84 HB2 0.09 0.05 0.06 -0.04 2.28 2.43 2gx2H1 PRO 84 HB3 0.09 0.03 0.11 -0.04 2.02 2.21 2gx2H1 PRO 84 HG2 0.05 0.03 0.04 -0.04 2.03 2.10 2gx2H1 PRO 84 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2gx2H1 PRO 84 HD2 0.05 0.16 0.33 -0.04 3.68 4.18 2gx2H1 PRO 84 HD3 0.07 0.04 0.25 -0.04 3.65 3.97 2gx2H1 GLU 85 H 0.01 0.24 0.04 -0.55 8.60 8.33 2gx2H1 GLU 85 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2gx2H1 GLU 85 HB2 -0.08 0.21 0.15 -0.04 2.09 2.33 2gx2H1 GLU 85 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 2gx2H1 GLU 85 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 2gx2H1 GLU 85 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 2gx2H1 GLY 86 H -0.34 0.35 -0.21 -0.55 8.43 7.68 2gx2H1 GLY 86 HA2 -1.50 -0.08 0.08 -0.51 4.01 1.99 2gx2H1 GLY 86 HA3 -0.23 0.36 0.69 -0.51 4.01 4.31 2gx2H1 TYR 87 H -0.17 0.42 0.32 -0.55 8.29 8.31 2gx2H1 TYR 87 HA -0.07 0.15 0.77 -0.75 4.56 4.66 2gx2H1 TYR 87 HB2 0.08 0.02 -0.20 -0.04 3.06 2.92 2gx2H1 TYR 87 HB3 -0.16 -0.02 -0.28 -0.04 2.98 2.48 2gx2H1 TYR 87 HD2 0.13 0.04 -0.17 -0.04 7.15 7.10 2gx2H1 TYR 87 HE2 0.59 -0.00 -0.17 -0.04 6.85 7.22 2gx2H1 SER 88 H 0.21 0.55 0.37 -0.55 8.46 9.05 2gx2H1 SER 88 HA -0.23 0.26 1.12 -0.75 4.49 4.88 2gx2H1 SER 88 HB2 -0.12 0.02 0.20 -0.04 3.95 4.01 2gx2H1 SER 88 HB3 -0.07 -0.02 0.04 -0.04 3.93 3.85 2gx2H1 TRP 89 H -0.32 0.53 0.44 -0.55 7.97 8.08 2gx2H1 TRP 89 HA 0.01 0.31 0.90 -0.75 4.62 5.08 2gx2H1 TRP 89 HB2 -0.22 0.04 0.11 -0.04 3.23 3.12 2gx2H1 TRP 89 HB3 0.34 -0.05 0.00 -0.04 3.23 3.48 2gx2H1 TRP 89 HD1 0.14 -0.06 -0.17 -0.04 7.22 7.09 2gx2H1 TRP 89 HE1 -0.10 0.10 -0.17 -0.04 10.20 9.99 2gx2H1 TRP 89 HE3 -0.15 0.02 -0.67 -0.04 7.59 6.76 2gx2H1 TRP 89 HZ2 -0.06 0.29 -0.10 -0.04 7.44 7.52 2gx2H1 TRP 89 HZ3 -0.14 -0.04 -0.31 -0.04 7.13 6.60 2gx2H1 TRP 89 HH2 -0.07 -0.06 -0.16 -0.04 7.19 6.86 2gx2H1 GLU 90 H 0.18 0.54 0.47 -0.55 8.60 9.23 2gx2H1 GLU 90 HA 0.05 0.26 1.08 -0.75 4.29 4.93 2gx2H1 GLU 90 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 2gx2H1 GLU 90 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 2gx2H1 GLU 90 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 2gx2H1 GLU 90 HG3 -0.00 -0.06 -0.34 -0.04 2.34 1.90 2gx2H1 ARG 91 H 0.09 0.56 0.42 -0.55 8.46 8.98 2gx2H1 ARG 91 HA -0.05 0.31 1.06 -0.75 4.34 4.90 2gx2H1 ARG 91 HB2 -0.08 0.01 -0.26 -0.04 1.90 1.53 2gx2H1 ARG 91 HB3 0.19 -0.03 -0.06 -0.04 1.80 1.86 2gx2H1 ARG 91 HG2 -0.31 0.02 -0.41 -0.04 1.67 0.92 2gx2H1 ARG 91 HG3 -0.26 -0.03 -0.21 -0.04 1.67 1.12 2gx2H1 ARG 91 HD2 -0.49 -0.01 -0.25 -0.04 3.22 2.42 2gx2H1 ARG 91 HD3 -1.02 -0.06 -0.20 -0.04 3.22 1.89 2gx2H1 SER 92 H -0.10 0.57 0.40 -0.55 8.46 8.78 2gx2H1 SER 92 HA -0.11 0.23 1.08 -0.75 4.49 4.94 2gx2H1 SER 92 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.91 2gx2H1 SER 92 HB3 -0.06 -0.02 0.17 -0.04 3.93 3.97 2gx2H1 MET 93 H -0.12 0.73 0.29 -0.55 8.47 8.82 2gx2H1 MET 93 HA -0.16 0.24 0.91 -0.75 4.52 4.77 2gx2H1 MET 93 HB2 -0.06 -0.02 0.18 -0.04 2.15 2.21 2gx2H1 MET 93 HB3 -0.21 -0.05 -0.06 -0.04 2.03 1.67 2gx2H1 MET 93 HG2 -1.63 -0.01 -0.16 -0.04 2.63 0.78 2gx2H1 MET 93 HG3 -0.51 -0.04 -0.51 -0.04 2.56 1.45 2gx2H1 MET 93 HE3 -0.08 0.01 -0.27 -0.04 2.10 1.72 2gx2H1 ASN 94 H -0.06 0.70 0.22 -0.55 8.53 8.85 2gx2H1 ASN 94 HA -0.01 0.17 0.89 -0.75 4.76 5.06 2gx2H1 ASN 94 HB2 -0.03 0.00 0.06 -0.04 2.88 2.87 2gx2H1 ASN 94 HB3 -0.03 -0.07 0.25 -0.04 2.79 2.91 2gx2H1 ASN 94 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2gx2H1 ASN 94 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.65 2gx2H1 TYR 95 H 0.19 0.70 0.31 -0.55 8.29 8.94 2gx2H1 TYR 95 HA -0.06 0.16 0.74 -0.75 4.56 4.64 2gx2H1 TYR 95 HB2 0.04 0.10 0.19 -0.04 3.06 3.34 2gx2H1 TYR 95 HB3 -0.02 -0.14 0.09 -0.04 2.98 2.87 2gx2H1 TYR 95 HD2 -0.27 0.13 -0.15 -0.04 7.15 6.81 2gx2H1 TYR 95 HE2 0.32 0.01 -0.16 -0.04 6.85 6.98 2gx2H1 GLU 96 H -0.05 0.59 0.34 -0.55 8.60 8.94 2gx2H1 GLU 96 HA 0.05 0.12 0.38 -0.75 4.29 4.09 2gx2H1 GLU 96 HB2 0.08 0.02 0.16 -0.04 2.09 2.31 2gx2H1 GLU 96 HB3 0.03 0.02 0.16 -0.04 1.99 2.16 2gx2H1 GLU 96 HG2 0.06 0.04 0.23 -0.04 2.34 2.63 2gx2H1 GLU 96 HG3 0.25 0.02 -0.04 -0.04 2.34 2.53 2gx2H1 ASP 97 H 0.29 0.01 -0.26 -0.55 8.40 7.89 2gx2H1 ASP 97 HA 0.11 0.26 0.89 -0.75 4.63 5.14 2gx2H1 ASP 97 HB2 0.12 0.04 0.22 -0.04 2.71 3.05 2gx2H1 ASP 97 HB3 0.23 0.00 0.08 -0.04 2.70 2.97 2gx2H1 GLY 98 H 0.08 0.47 -0.29 -0.55 8.43 8.13 2gx2H1 GLY 98 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2gx2H1 GLY 98 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 2gx2H1 GLY 99 H -0.03 -0.11 -0.29 -0.55 8.43 7.46 2gx2H1 GLY 99 HA2 -0.69 0.24 0.38 -0.51 4.01 3.43 2gx2H1 GLY 99 HA3 -1.15 -0.14 0.22 -0.51 4.01 2.44 2gx2H1 ILE 100 H -0.41 0.57 0.38 -0.55 8.25 8.23 2gx2H1 ILE 100 HA 0.01 0.29 1.15 -0.75 4.18 4.87 2gx2H1 ILE 100 HB -0.10 -0.08 0.14 -0.04 1.89 1.82 2gx2H1 ILE 100 HG12 -0.11 0.29 -0.19 -0.04 1.49 1.43 2gx2H1 ILE 100 HG13 -0.06 -0.05 -0.04 -0.04 1.21 1.02 2gx2H1 ILE 100 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.69 2gx2H1 ILE 100 HD13 -0.03 0.02 -0.10 -0.04 0.88 0.73 2gx2H1 CYS 101 H 0.05 0.63 0.34 -0.55 8.50 8.97 2gx2H1 CYS 101 HA -0.16 0.30 1.20 -0.75 4.58 5.17 2gx2H1 CYS 101 HB2 0.13 -0.02 0.12 -0.04 2.97 3.16 2gx2H1 CYS 101 HB3 -0.50 0.06 -0.11 -0.04 2.97 2.38 2gx2H1 ASN 102 H -0.28 0.72 0.41 -0.55 8.53 8.84 2gx2H1 ASN 102 HA -0.15 0.32 1.15 -0.75 4.76 5.33 2gx2H1 ASN 102 HB2 -0.14 -0.01 0.20 -0.04 2.88 2.89 2gx2H1 ASN 102 HB3 -0.11 0.02 0.07 -0.04 2.79 2.72 2gx2H1 ASN 102 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.88 2gx2H1 ASN 102 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.61 2gx2H1 ALA 103 H -0.07 0.61 0.44 -0.55 8.40 8.82 2gx2H1 ALA 103 HA -0.14 0.25 0.94 -0.75 4.34 4.64 2gx2H1 ALA 103 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 2gx2H1 THR 104 H -0.23 0.56 0.47 -0.55 8.28 8.52 2gx2H1 THR 104 HA -0.47 0.29 1.06 -0.75 4.39 4.52 2gx2H1 THR 104 HB -0.27 0.05 0.14 -0.04 4.32 4.20 2gx2H1 THR 104 HG23 -0.12 -0.03 -0.08 -0.04 1.22 0.95 2gx2H1 ASN 105 H -0.99 0.54 0.34 -0.55 8.53 7.87 2gx2H1 ASN 105 HA -0.50 0.27 0.86 -0.75 4.76 4.63 2gx2H1 ASN 105 HB2 -1.30 0.07 -0.18 -0.04 2.88 1.43 2gx2H1 ASN 105 HB3 -2.05 -0.08 0.06 -0.04 2.79 0.68 2gx2H1 ASN 105 HD21 -1.01 -0.02 -0.20 -0.04 7.03 5.76 2gx2H1 ASN 105 HD22 -0.09 0.09 -0.23 -0.04 7.74 7.47 2gx2H1 ASP 106 H -0.23 0.59 0.32 -0.55 8.40 8.54 2gx2H1 ASP 106 HA -0.20 0.10 0.99 -0.75 4.63 4.77 2gx2H1 ASP 106 HB2 -0.12 -0.02 0.14 -0.04 2.71 2.67 2gx2H1 ASP 106 HB3 -0.07 -0.05 0.28 -0.04 2.70 2.81 2gx2H1 ILE 107 H -0.22 0.62 0.38 -0.55 8.25 8.48 2gx2H1 ILE 107 HA 0.13 0.35 1.19 -0.75 4.18 5.09 2gx2H1 ILE 107 HB -0.30 -0.02 0.19 -0.04 1.89 1.71 2gx2H1 ILE 107 HG12 -0.28 0.03 -0.19 -0.04 1.49 1.00 2gx2H1 ILE 107 HG13 -0.38 -0.05 -0.31 -0.04 1.21 0.43 2gx2H1 ILE 107 HG23 0.44 -0.01 -0.13 -0.04 0.93 1.19 2gx2H1 ILE 107 HD13 -0.29 -0.01 -0.14 -0.04 0.88 0.40 2gx2H1 THR 108 H 0.21 0.54 0.40 -0.55 8.28 8.88 2gx2H1 THR 108 HA 0.17 0.29 0.90 -0.75 4.39 5.00 2gx2H1 THR 108 HB 0.09 -0.01 0.12 -0.04 4.32 4.48 2gx2H1 THR 108 HG23 0.04 0.01 -0.12 -0.04 1.22 1.12 2gx2H1 LEU 109 H 0.17 0.31 0.17 -0.55 8.37 8.48 2gx2H1 LEU 109 HA 0.07 0.21 0.99 -0.75 4.35 4.87 2gx2H1 LEU 109 HB2 0.28 -0.04 -0.18 -0.04 1.64 1.65 2gx2H1 LEU 109 HB3 0.22 0.11 0.13 -0.04 1.64 2.06 2gx2H1 LEU 109 HG -0.06 0.01 -0.30 -0.04 1.64 1.24 2gx2H1 LEU 109 HD13 -0.58 0.04 -0.33 -0.04 0.93 0.01 2gx2H1 LEU 109 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2gx2H1 ASP 110 H -0.03 0.78 0.16 -0.55 8.40 8.76 2gx2H1 ASP 110 HA 0.00 0.11 0.87 -0.75 4.63 4.87 2gx2H1 ASP 110 HB2 0.02 0.00 -0.05 -0.04 2.71 2.64 2gx2H1 ASP 110 HB3 -0.00 0.04 0.15 -0.04 2.70 2.85 2gx2H1 GLY 111 H -0.02 0.18 0.09 -0.55 8.43 8.14 2gx2H1 GLY 111 HA2 -0.03 0.06 0.36 -0.51 4.01 3.89 2gx2H1 GLY 111 HA3 -0.03 0.01 0.56 -0.51 4.01 4.04 2gx2H1 ASP 112 H -0.06 0.12 0.23 -0.55 8.40 8.14 2gx2H1 ASP 112 HA -0.16 0.25 0.82 -0.75 4.63 4.78 2gx2H1 ASP 112 HB2 -0.06 0.06 0.33 -0.04 2.71 2.99 2gx2H1 ASP 112 HB3 -0.05 0.02 0.12 -0.04 2.70 2.74 2gx2H1 CYS 113 H -0.12 0.47 -0.34 -0.55 8.50 7.95 2gx2H1 CYS 113 HA -0.11 0.23 1.09 -0.75 4.58 5.03 2gx2H1 CYS 113 HB2 -0.04 -0.10 -0.05 -0.04 2.97 2.74 2gx2H1 CYS 113 HB3 -0.04 0.09 0.11 -0.04 2.97 3.09 2gx2H1 TYR 114 H 0.02 0.69 0.31 -0.55 8.29 8.75 2gx2H1 TYR 114 HA 0.07 0.19 0.77 -0.75 4.56 4.84 2gx2H1 TYR 114 HB2 0.10 -0.03 0.18 -0.04 3.06 3.26 2gx2H1 TYR 114 HB3 0.34 0.02 0.01 -0.04 2.98 3.30 2gx2H1 TYR 114 HD2 0.06 0.11 -0.07 -0.04 7.15 7.21 2gx2H1 TYR 114 HE2 -1.10 -0.02 -0.13 -0.04 6.85 5.56 2gx2H1 ILE 115 H 0.25 0.65 0.33 -0.55 8.25 8.93 2gx2H1 ILE 115 HA 0.01 0.32 1.05 -0.75 4.18 4.80 2gx2H1 ILE 115 HB 0.10 -0.07 0.07 -0.04 1.89 1.95 2gx2H1 ILE 115 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 2gx2H1 ILE 115 HG13 0.04 0.05 -0.32 -0.04 1.21 0.94 2gx2H1 ILE 115 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.79 2gx2H1 ILE 115 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2gx2H1 TYR 116 H 0.06 0.55 0.43 -0.55 8.29 8.78 2gx2H1 TYR 116 HA 0.03 0.30 1.06 -0.75 4.56 5.19 2gx2H1 TYR 116 HB2 0.10 -0.14 0.14 -0.04 3.06 3.12 2gx2H1 TYR 116 HB3 0.04 0.01 -0.10 -0.04 2.98 2.89 2gx2H1 TYR 116 HD2 0.17 -0.00 -0.39 -0.04 7.15 6.89 2gx2H1 TYR 116 HE2 0.19 0.09 -0.11 -0.04 6.85 6.98 2gx2H1 GLU 117 H 0.03 0.50 0.28 -0.55 8.60 8.87 2gx2H1 GLU 117 HA 0.04 0.16 0.95 -0.75 4.29 4.68 2gx2H1 GLU 117 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2gx2H1 GLU 117 HB3 -0.04 -0.08 0.31 -0.04 1.99 2.15 2gx2H1 GLU 117 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.18 2gx2H1 GLU 117 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 2gx2H1 ILE 118 H 0.03 0.62 0.33 -0.55 8.25 8.68 2gx2H1 ILE 118 HA -0.16 0.34 1.23 -0.75 4.18 4.84 2gx2H1 ILE 118 HB 0.07 -0.05 0.07 -0.04 1.89 1.95 2gx2H1 ILE 118 HG12 -0.15 0.09 -0.07 -0.04 1.49 1.32 2gx2H1 ILE 118 HG13 0.08 -0.17 -0.37 -0.04 1.21 0.70 2gx2H1 ILE 118 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.64 2gx2H1 ILE 118 HD13 0.25 0.00 -0.26 -0.04 0.88 0.83 2gx2H1 ARG 119 H -0.15 0.51 0.43 -0.55 8.46 8.71 2gx2H1 ARG 119 HA -0.05 0.38 1.06 -0.75 4.34 4.97 2gx2H1 ARG 119 HB2 -0.08 0.01 -0.01 -0.04 1.90 1.78 2gx2H1 ARG 119 HB3 -0.11 -0.08 0.14 -0.04 1.80 1.71 2gx2H1 ARG 119 HG2 -0.07 -0.04 -0.05 -0.04 1.67 1.46 2gx2H1 ARG 119 HG3 -0.07 -0.01 -0.16 -0.04 1.67 1.39 2gx2H1 ARG 119 HD2 -0.07 0.22 0.18 -0.04 3.22 3.51 2gx2H1 ARG 119 HD3 -0.06 -0.05 -0.00 -0.04 3.22 3.07 2gx2H1 PHE 120 H 0.02 0.49 0.43 -0.55 8.34 8.73 2gx2H1 PHE 120 HA -0.05 0.26 1.05 -0.75 4.62 5.12 2gx2H1 PHE 120 HB2 -0.06 0.03 -0.20 -0.04 3.15 2.87 2gx2H1 PHE 120 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.91 2gx2H1 PHE 120 HD2 0.05 -0.02 -0.25 -0.04 7.28 7.03 2gx2H1 PHE 120 HE2 -0.01 0.03 -0.15 -0.04 7.38 7.21 2gx2H1 PHE 120 HZ 0.07 -0.04 -0.22 -0.04 7.32 7.10 2gx2H1 ASP 121 H -0.52 0.74 0.34 -0.55 8.40 8.41 2gx2H1 ASP 121 HA 0.01 0.25 1.09 -0.75 4.63 5.23 2gx2H1 ASP 121 HB2 -0.12 -0.01 0.14 -0.04 2.71 2.67 2gx2H1 ASP 121 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.59 2gx2H1 GLY 122 H 0.10 0.65 0.43 -0.55 8.43 9.06 2gx2H1 GLY 122 HA2 -0.02 0.41 1.27 -0.51 4.01 5.16 2gx2H1 GLY 122 HA3 0.25 -0.04 0.37 -0.51 4.01 4.08 2gx2H1 VAL 123 H -0.08 0.72 0.44 -0.55 8.24 8.77 2gx2H1 VAL 123 HA 0.06 -0.00 0.94 -0.75 4.13 4.37 2gx2H1 VAL 123 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2gx2H1 VAL 123 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 2gx2H1 VAL 123 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.86 2gx2H1 ASN 124 H -0.00 0.15 0.17 -0.55 8.53 8.30 2gx2H1 ASN 124 HA -0.01 0.05 0.29 -0.75 4.76 4.33 2gx2H1 ASN 124 HB2 -0.13 0.19 -0.08 -0.04 2.88 2.82 2gx2H1 ASN 124 HB3 -0.07 0.04 0.16 -0.04 2.79 2.88 2gx2H1 ASN 124 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 2gx2H1 ASN 124 HD22 -0.05 0.10 -0.01 -0.04 7.74 7.74 2gx2H1 PHE 125 H 0.13 0.02 -0.26 -0.55 8.34 7.68 2gx2H1 PHE 125 HA 0.01 0.12 0.63 -0.75 4.62 4.63 2gx2H1 PHE 125 HB2 -0.01 -0.01 0.00 -0.04 3.15 3.09 2gx2H1 PHE 125 HB3 -0.03 -0.00 -0.08 -0.04 3.06 2.91 2gx2H1 PHE 125 HD2 -0.05 -0.03 -0.11 -0.04 7.28 7.05 2gx2H1 PHE 125 HE2 -0.35 -0.01 -0.11 -0.04 7.38 6.87 2gx2H1 PHE 125 HZ -0.23 0.06 -0.19 -0.04 7.32 6.92 2gx2H1 PRO 126 HA 0.06 0.08 0.45 -0.51 4.44 4.52 2gx2H1 PRO 126 HB2 0.04 -0.13 0.05 -0.04 2.28 2.21 2gx2H1 PRO 126 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 2gx2H1 PRO 126 HG2 0.06 0.05 0.13 -0.04 2.03 2.24 2gx2H1 PRO 126 HG3 0.04 0.16 0.10 -0.04 2.03 2.28 2gx2H1 PRO 126 HD2 0.15 -0.08 0.22 -0.04 3.68 3.93 2gx2H1 PRO 126 HD3 0.06 0.40 0.33 -0.04 3.65 4.40 2gx2H1 ALA 127 H 0.04 0.17 0.18 -0.55 8.40 8.25 2gx2H1 ALA 127 HA 0.03 0.13 0.36 -0.75 4.34 4.11 2gx2H1 ALA 127 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2gx2H1 ASN 128 H 0.01 0.00 -0.30 -0.55 8.53 7.70 2gx2H1 ASN 128 HA -0.02 0.26 0.71 -0.75 4.76 4.96 2gx2H1 ASN 128 HB2 -0.01 0.04 0.12 -0.04 2.88 2.98 2gx2H1 ASN 128 HB3 -0.00 -0.00 0.00 -0.04 2.79 2.75 2gx2H1 ASN 128 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2gx2H1 ASN 128 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 2gx2H1 GLY 129 H -0.00 0.43 -0.45 -0.55 8.43 7.87 2gx2H1 GLY 129 HA2 -0.07 0.16 0.51 -0.51 4.01 4.10 2gx2H1 GLY 129 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.76 2gx2H1 PRO 130 HA -0.16 0.16 0.37 -0.51 4.44 4.29 2gx2H1 PRO 130 HB2 -0.33 -0.00 -0.13 -0.04 2.28 1.77 2gx2H1 PRO 130 HB3 -0.26 0.12 0.01 -0.04 2.02 1.85 2gx2H1 PRO 130 HG2 -1.16 -0.04 0.02 -0.04 2.03 0.81 2gx2H1 PRO 130 HG3 -0.97 0.09 0.02 -0.04 2.03 1.13 2gx2H1 PRO 130 HD2 -0.31 0.07 0.23 -0.04 3.68 3.61 2gx2H1 PRO 130 HD3 -0.25 0.23 0.15 -0.04 3.65 3.74 2gx2H1 VAL 131 H -0.21 0.11 -0.30 -0.55 8.24 7.29 2gx2H1 VAL 131 HA -0.20 0.07 0.59 -0.75 4.13 3.84 2gx2H1 VAL 131 HB -0.34 0.00 0.05 -0.04 2.12 1.79 2gx2H1 VAL 131 HG13 -0.73 0.03 -0.15 -0.04 0.97 0.08 2gx2H1 VAL 131 HG23 -0.25 0.00 -0.06 -0.04 0.95 0.60 2gx2H1 MET 132 H -0.09 0.11 -0.13 -0.55 8.47 7.81 2gx2H1 MET 132 HA -0.04 0.16 0.50 -0.75 4.52 4.39 2gx2H1 MET 132 HB2 -0.01 0.14 0.04 -0.04 2.15 2.27 2gx2H1 MET 132 HB3 -0.00 0.08 0.09 -0.04 2.03 2.16 2gx2H1 MET 132 HG2 0.05 -0.11 -0.20 -0.04 2.63 2.33 2gx2H1 MET 132 HG3 0.06 0.03 -0.20 -0.04 2.56 2.42 2gx2H1 MET 132 HE3 0.07 0.06 -0.06 -0.04 2.10 2.13 2gx2H1 GLN 133 H -0.08 0.22 -0.41 -0.55 8.47 7.65 2gx2H1 GLN 133 HA -0.05 0.21 0.65 -0.75 4.36 4.42 2gx2H1 GLN 133 HB2 -0.07 -0.02 -0.10 -0.04 2.15 1.91 2gx2H1 GLN 133 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.91 2gx2H1 GLN 133 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 2gx2H1 GLN 133 HG3 -0.04 0.08 -0.11 -0.04 2.39 2.27 2gx2H1 GLN 133 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 2gx2H1 GLN 133 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 2gx2H1 LYS 134 H -0.11 0.18 -0.65 -0.55 8.42 7.28 2gx2H1 LYS 134 HA -0.14 -0.11 0.32 -0.75 4.32 3.63 2gx2H1 LYS 134 HB2 -0.08 0.17 -0.11 -0.04 1.87 1.80 2gx2H1 LYS 134 HB3 -0.13 -0.06 0.12 -0.04 1.79 1.68 2gx2H1 LYS 134 HG2 -0.19 -0.14 -0.46 -0.04 1.46 0.63 2gx2H1 LYS 134 HG3 -0.11 0.15 -0.43 -0.04 1.46 1.03 2gx2H1 LYS 134 HD2 -0.08 0.00 -0.14 -0.04 1.69 1.43 2gx2H1 LYS 134 HD3 -0.16 -0.06 -0.12 -0.04 1.68 1.30 2gx2H1 LYS 134 HE2 -0.23 0.06 -0.24 -0.04 2.99 2.54 2gx2H1 LYS 134 HE3 -0.12 0.06 -0.29 -0.04 2.99 2.60 2gx2H1 ARG 135 H -0.12 0.52 0.03 -0.55 8.46 8.34 2gx2H1 ARG 135 HA -0.07 0.29 0.83 -0.75 4.34 4.63 2gx2H1 ARG 135 HB2 -0.12 -0.09 0.05 -0.04 1.90 1.71 2gx2H1 ARG 135 HB3 -0.08 -0.16 0.18 -0.04 1.80 1.70 2gx2H1 ARG 135 HG2 -0.06 0.08 -0.09 -0.04 1.67 1.57 2gx2H1 ARG 135 HG3 -0.07 0.08 -0.32 -0.04 1.67 1.31 2gx2H1 ARG 135 HD2 -0.06 -0.10 -0.02 -0.04 3.22 3.00 2gx2H1 ARG 135 HD3 -0.05 0.04 -0.05 -0.04 3.22 3.12 2gx2H1 THR 136 H -0.12 0.07 -0.17 -0.55 8.28 7.51 2gx2H1 THR 136 HA -0.10 0.18 0.76 -0.75 4.39 4.47 2gx2H1 THR 136 HB -0.19 0.01 -0.06 -0.04 4.32 4.04 2gx2H1 THR 136 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.90 2gx2H1 VAL 137 H -0.08 0.66 0.25 -0.55 8.24 8.51 2gx2H1 VAL 137 HA -0.02 0.21 0.87 -0.75 4.13 4.44 2gx2H1 VAL 137 HB -0.03 -0.04 -0.03 -0.04 2.12 1.98 2gx2H1 VAL 137 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2gx2H1 VAL 137 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.56 2gx2H1 LYS 138 H -0.05 0.22 0.27 -0.55 8.42 8.30 2gx2H1 LYS 138 HA 0.00 0.03 0.45 -0.75 4.32 4.05 2gx2H1 LYS 138 HB2 0.16 0.06 0.17 -0.04 1.87 2.21 2gx2H1 LYS 138 HB3 0.08 0.17 -0.17 -0.04 1.79 1.83 2gx2H1 LYS 138 HG2 0.07 -0.15 -0.13 -0.04 1.46 1.21 2gx2H1 LYS 138 HG3 0.15 0.12 -0.42 -0.04 1.46 1.28 2gx2H1 LYS 138 HD2 0.10 0.00 -0.09 -0.04 1.69 1.66 2gx2H1 LYS 138 HD3 0.12 -0.04 -0.08 -0.04 1.68 1.64 2gx2H1 LYS 138 HE2 0.18 -0.01 0.03 -0.04 2.99 3.15 2gx2H1 LYS 138 HE3 0.17 -0.04 -0.02 -0.04 2.99 3.07 2gx2H1 TRP 139 H 0.30 0.16 0.16 -0.55 7.97 8.04 2gx2H1 TRP 139 HA 0.12 0.10 0.77 -0.75 4.62 4.85 2gx2H1 TRP 139 HB2 0.13 0.03 0.11 -0.04 3.23 3.46 2gx2H1 TRP 139 HB3 0.07 0.17 0.02 -0.04 3.23 3.46 2gx2H1 TRP 139 HD1 0.16 -0.02 -0.06 -0.04 7.22 7.26 2gx2H1 TRP 139 HE1 0.21 0.43 -0.00 -0.04 10.20 10.79 2gx2H1 TRP 139 HE3 0.03 0.09 -0.18 -0.04 7.59 7.49 2gx2H1 TRP 139 HZ2 0.39 0.03 -0.22 -0.04 7.44 7.61 2gx2H1 TRP 139 HZ3 -0.01 -0.04 -0.33 -0.04 7.13 6.72 2gx2H1 TRP 139 HH2 0.26 -0.02 -0.22 -0.04 7.19 7.17 2gx2H1 GLU 140 H 0.35 0.49 0.38 -0.55 8.60 9.28 2gx2H1 GLU 140 HA 0.16 0.08 0.63 -0.75 4.29 4.40 2gx2H1 GLU 140 HB2 0.12 -0.06 0.18 -0.04 2.09 2.29 2gx2H1 GLU 140 HB3 0.05 0.09 0.16 -0.04 1.99 2.24 2gx2H1 GLU 140 HG2 0.28 -0.02 -0.01 -0.04 2.34 2.56 2gx2H1 GLU 140 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.26 2gx2H1 PRO 141 HA 0.03 0.08 0.64 -0.51 4.44 4.68 2gx2H1 PRO 141 HB2 -0.12 -0.05 0.03 -0.04 2.28 2.10 2gx2H1 PRO 141 HB3 -0.21 0.10 0.21 -0.04 2.02 2.08 2gx2H1 PRO 141 HG2 -0.35 0.00 0.10 -0.04 2.03 1.74 2gx2H1 PRO 141 HG3 -1.30 0.05 0.13 -0.04 2.03 0.87 2gx2H1 PRO 141 HD2 -0.07 0.05 0.23 -0.04 3.68 3.85 2gx2H1 PRO 141 HD3 -0.06 0.12 0.26 -0.04 3.65 3.93 2gx2H1 SER 142 H 0.04 0.62 0.42 -0.55 8.46 8.99 2gx2H1 SER 142 HA -0.02 0.17 0.84 -0.75 4.49 4.71 2gx2H1 SER 142 HB2 -0.10 -0.01 0.04 -0.04 3.95 3.84 2gx2H1 SER 142 HB3 -0.09 0.10 -0.25 -0.04 3.93 3.65 2gx2H1 THR 143 H -0.01 0.25 0.16 -0.55 8.28 8.13 2gx2H1 THR 143 HA 0.06 0.23 0.99 -0.75 4.39 4.91 2gx2H1 THR 143 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 2gx2H1 THR 143 HG23 0.08 0.00 -0.17 -0.04 1.22 1.09 2gx2H1 GLU 144 H 0.10 0.75 0.28 -0.55 8.60 9.18 2gx2H1 GLU 144 HA 0.02 0.15 0.79 -0.75 4.29 4.50 2gx2H1 GLU 144 HB2 0.14 -0.02 -0.04 -0.04 2.09 2.13 2gx2H1 GLU 144 HB3 0.11 0.00 0.12 -0.04 1.99 2.18 2gx2H1 GLU 144 HG2 -0.01 0.01 -0.36 -0.04 2.34 1.94 2gx2H1 GLU 144 HG3 0.02 -0.01 -0.30 -0.04 2.34 2.01 2gx2H1 LYS 145 H 0.02 0.78 0.42 -0.55 8.42 9.09 2gx2H1 LYS 145 HA -0.18 0.22 1.03 -0.75 4.32 4.64 2gx2H1 LYS 145 HB2 0.07 0.01 0.26 -0.04 1.87 2.17 2gx2H1 LYS 145 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 2gx2H1 LYS 145 HG2 0.27 -0.05 0.00 -0.04 1.46 1.64 2gx2H1 LYS 145 HG3 0.40 0.04 -0.02 -0.04 1.46 1.84 2gx2H1 LYS 145 HD2 0.19 -0.06 -0.54 -0.04 1.69 1.23 2gx2H1 LYS 145 HD3 0.11 -0.01 0.03 -0.04 1.68 1.77 2gx2H1 LYS 145 HE2 0.32 -0.01 -0.11 -0.04 2.99 3.15 2gx2H1 LYS 145 HE3 0.10 0.02 -0.05 -0.04 2.99 3.02 2gx2H1 LEU 146 H -0.65 0.77 0.38 -0.55 8.37 8.31 2gx2H1 LEU 146 HA -0.26 0.33 1.24 -0.75 4.35 4.90 2gx2H1 LEU 146 HB2 -1.05 -0.02 0.03 -0.04 1.64 0.56 2gx2H1 LEU 146 HB3 -0.37 0.01 -0.01 -0.04 1.64 1.23 2gx2H1 LEU 146 HG -0.10 -0.02 -0.19 -0.04 1.64 1.29 2gx2H1 LEU 146 HD13 -0.24 -0.00 -0.29 -0.04 0.93 0.35 2gx2H1 LEU 146 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.68 2gx2H1 TYR 147 H -0.51 0.61 0.37 -0.55 8.29 8.22 2gx2H1 TYR 147 HA -0.17 0.10 0.65 -0.75 4.56 4.38 2gx2H1 TYR 147 HB2 0.07 0.03 0.09 -0.04 3.06 3.20 2gx2H1 TYR 147 HB3 -0.14 0.04 -0.12 -0.04 2.98 2.72 2gx2H1 TYR 147 HD2 -0.11 0.09 -0.29 -0.04 7.15 6.79 2gx2H1 TYR 147 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2gx2H1 VAL 148 H 0.06 0.13 0.16 -0.55 8.24 8.04 2gx2H1 VAL 148 HA -0.14 0.26 0.80 -0.75 4.13 4.29 2gx2H1 VAL 148 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 2gx2H1 VAL 148 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2gx2H1 VAL 148 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 2gx2H1 ARG 149 H -0.07 0.68 0.23 -0.55 8.46 8.76 2gx2H1 ARG 149 HA 0.04 0.02 0.61 -0.75 4.34 4.25 2gx2H1 ARG 149 HB2 0.12 0.11 -0.09 -0.04 1.90 1.99 2gx2H1 ARG 149 HB3 -0.06 0.02 -0.04 -0.04 1.80 1.68 2gx2H1 ARG 149 HG2 0.03 0.00 -0.07 -0.04 1.67 1.59 2gx2H1 ARG 149 HG3 0.01 0.01 -0.24 -0.04 1.67 1.41 2gx2H1 ARG 149 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 2gx2H1 ARG 149 HD3 0.05 -0.05 0.04 -0.04 3.22 3.22 2gx2H1 ASP 150 H 0.01 0.15 0.12 -0.55 8.40 8.14 2gx2H1 ASP 150 HA 0.01 0.03 0.35 -0.75 4.63 4.26 2gx2H1 ASP 150 HB2 -0.00 0.16 -0.13 -0.04 2.71 2.70 2gx2H1 ASP 150 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 2gx2H1 GLY 151 H -0.00 0.02 -0.16 -0.55 8.43 7.74 2gx2H1 GLY 151 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 2gx2H1 GLY 151 HA3 0.01 0.09 0.41 -0.51 4.01 4.02 2gx2H1 VAL 152 H -0.03 0.33 -0.34 -0.55 8.24 7.66 2gx2H1 VAL 152 HA 0.01 0.17 0.85 -0.75 4.13 4.41 2gx2H1 VAL 152 HB 0.02 0.18 0.27 -0.04 2.12 2.55 2gx2H1 VAL 152 HG13 0.05 0.01 -0.10 -0.04 0.97 0.88 2gx2H1 VAL 152 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2gx2H1 LEU 153 H -0.23 0.49 0.31 -0.55 8.37 8.40 2gx2H1 LEU 153 HA -0.30 0.17 1.06 -0.75 4.35 4.53 2gx2H1 LEU 153 HB2 -1.09 -0.02 -0.03 -0.04 1.64 0.46 2gx2H1 LEU 153 HB3 -0.56 -0.04 0.10 -0.04 1.64 1.10 2gx2H1 LEU 153 HG -0.17 0.10 -0.21 -0.04 1.64 1.32 2gx2H1 LEU 153 HD13 -0.27 0.02 -0.23 -0.04 0.93 0.42 2gx2H1 LEU 153 HD23 -0.51 -0.02 -0.11 -0.04 0.89 0.21 2gx2H1 LYS 154 H -0.41 0.77 0.43 -0.55 8.42 8.65 2gx2H1 LYS 154 HA -0.22 0.28 1.13 -0.75 4.32 4.75 2gx2H1 LYS 154 HB2 -1.47 0.04 0.13 -0.04 1.87 0.53 2gx2H1 LYS 154 HB3 -0.52 -0.02 0.08 -0.04 1.79 1.29 2gx2H1 LYS 154 HG2 -0.27 -0.03 -0.16 -0.04 1.46 0.96 2gx2H1 LYS 154 HG3 -0.24 -0.05 -0.07 -0.04 1.46 1.06 2gx2H1 LYS 154 HD2 -0.12 -0.01 -0.03 -0.04 1.69 1.49 2gx2H1 LYS 154 HD3 -0.15 0.07 0.07 -0.04 1.68 1.62 2gx2H1 LYS 154 HE2 -0.07 0.04 -0.11 -0.04 2.99 2.81 2gx2H1 LYS 154 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78 2gx2H1 GLY 155 H -0.16 0.62 0.30 -0.55 8.43 8.64 2gx2H1 GLY 155 HA2 -0.06 0.33 0.90 -0.51 4.01 4.66 2gx2H1 GLY 155 HA3 0.14 -0.04 0.24 -0.51 4.01 3.84 2gx2H1 ASP 156 H 0.05 0.66 0.36 -0.55 8.40 8.92 2gx2H1 ASP 156 HA 0.03 0.29 1.07 -0.75 4.63 5.27 2gx2H1 ASP 156 HB2 0.14 -0.01 0.18 -0.04 2.71 2.97 2gx2H1 ASP 156 HB3 0.06 0.02 0.13 -0.04 2.70 2.86 2gx2H1 VAL 157 H 0.00 0.50 0.31 -0.55 8.24 8.51 2gx2H1 VAL 157 HA -0.04 0.14 0.75 -0.75 4.13 4.23 2gx2H1 VAL 157 HB -0.07 0.02 -0.13 -0.04 2.12 1.90 2gx2H1 VAL 157 HG13 -0.30 -0.01 -0.17 -0.04 0.97 0.45 2gx2H1 VAL 157 HG23 -0.20 0.04 -0.29 -0.04 0.95 0.46 2gx2H1 ASN 158 H -0.07 0.23 0.19 -0.55 8.53 8.33 2gx2H1 ASN 158 HA -0.09 0.10 0.86 -0.75 4.76 4.87 2gx2H1 ASN 158 HB2 -0.05 -0.00 0.25 -0.04 2.88 3.04 2gx2H1 ASN 158 HB3 -0.05 0.03 0.06 -0.04 2.79 2.79 2gx2H1 ASN 158 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 2gx2H1 ASN 158 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 2gx2H1 MET 159 H -0.20 0.69 0.42 -0.55 8.47 8.83 2gx2H1 MET 159 HA -0.16 0.22 0.90 -0.75 4.52 4.73 2gx2H1 MET 159 HB2 -0.45 0.03 0.02 -0.04 2.15 1.71 2gx2H1 MET 159 HB3 -0.46 -0.04 -0.01 -0.04 2.03 1.47 2gx2H1 MET 159 HG2 -0.98 -0.03 -0.37 -0.04 2.63 1.20 2gx2H1 MET 159 HG3 -2.76 -0.02 -0.15 -0.04 2.56 -0.42 2gx2H1 MET 159 HE3 -1.19 -0.00 -0.11 -0.04 2.10 0.75 2gx2H1 ALA 160 H 0.32 0.28 0.18 -0.55 8.40 8.63 2gx2H1 ALA 160 HA 0.22 0.18 0.79 -0.75 4.34 4.77 2gx2H1 ALA 160 HB3 0.10 0.02 -0.11 -0.04 1.41 1.37 2gx2H1 LEU 161 H 0.15 0.72 0.30 -0.55 8.37 9.00 2gx2H1 LEU 161 HA -0.11 0.24 0.94 -0.75 4.35 4.68 2gx2H1 LEU 161 HB2 0.06 0.01 0.15 -0.04 1.64 1.83 2gx2H1 LEU 161 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.40 2gx2H1 LEU 161 HG -1.77 -0.01 -0.20 -0.04 1.64 -0.38 2gx2H1 LEU 161 HD13 -0.15 -0.01 -0.18 -0.04 0.93 0.55 2gx2H1 LEU 161 HD23 -1.26 0.01 -0.28 -0.04 0.89 -0.67 2gx2H1 SER 162 H 0.02 0.69 0.36 -0.55 8.46 8.99 2gx2H1 SER 162 HA -0.46 0.14 0.65 -0.75 4.49 4.06 2gx2H1 SER 162 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2gx2H1 SER 162 HB3 -0.02 -0.14 0.19 -0.04 3.93 3.91 2gx2H1 LEU 163 H -0.22 0.59 0.18 -0.55 8.37 8.37 2gx2H1 LEU 163 HA -0.08 0.17 0.96 -0.75 4.35 4.63 2gx2H1 LEU 163 HB2 -0.07 0.25 -0.18 -0.04 1.64 1.59 2gx2H1 LEU 163 HB3 -0.07 -0.07 -0.01 -0.04 1.64 1.44 2gx2H1 LEU 163 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 2gx2H1 LEU 163 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.68 2gx2H1 LEU 163 HD23 -0.09 -0.02 -0.19 -0.04 0.89 0.55 2gx2H1 GLU 164 H -0.07 0.71 0.26 -0.55 8.60 8.96 2gx2H1 GLU 164 HA -0.04 0.04 0.30 -0.75 4.29 3.85 2gx2H1 GLU 164 HB2 -0.05 0.14 0.12 -0.04 2.09 2.26 2gx2H1 GLU 164 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.97 2gx2H1 GLU 164 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 2gx2H1 GLU 164 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.29 2gx2H1 GLY 165 H -0.04 0.08 -0.11 -0.55 8.43 7.81 2gx2H1 GLY 165 HA2 -0.02 0.12 0.51 -0.51 4.01 4.11 2gx2H1 GLY 165 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.77 2gx2H1 GLY 166 H -0.05 0.40 -0.62 -0.55 8.43 7.61 2gx2H1 GLY 166 HA2 -0.05 0.02 0.34 -0.51 4.01 3.81 2gx2H1 GLY 166 HA3 -0.02 0.14 0.79 -0.51 4.01 4.42 2gx2H1 GLY 167 H -0.04 0.07 0.15 -0.55 8.43 8.06 2gx2H1 GLY 167 HA2 0.07 0.01 0.37 -0.51 4.01 3.95 2gx2H1 GLY 167 HA3 0.02 0.15 0.56 -0.51 4.01 4.23 2gx2H1 HIS 168 H 0.16 0.18 0.21 -0.55 8.41 8.41 2gx2H1 HIS 168 HA 0.07 0.31 1.03 -0.75 4.63 5.28 2gx2H1 HIS 168 HB2 0.06 -0.03 -0.03 -0.04 3.26 3.22 2gx2H1 HIS 168 HB3 0.08 -0.04 -0.10 -0.04 3.20 3.10 2gx2H1 HIS 168 HD2 0.07 -0.03 -0.48 -0.04 6.97 6.48 2gx2H1 HIS 168 HE1 0.03 0.00 -0.07 -0.04 7.75 7.67 2gx2H1 TYR 169 H 0.26 0.56 0.24 -0.55 8.29 8.80 2gx2H1 TYR 169 HA 0.11 0.11 0.84 -0.75 4.56 4.86 2gx2H1 TYR 169 HB2 0.04 0.05 -0.06 -0.04 3.06 3.05 2gx2H1 TYR 169 HB3 0.03 0.01 0.16 -0.04 2.98 3.13 2gx2H1 TYR 169 HD2 0.07 0.03 0.01 -0.04 7.15 7.21 2gx2H1 TYR 169 HE2 0.04 -0.05 -0.03 -0.04 6.85 6.77 2gx2H1 ARG 170 H 0.09 0.15 0.16 -0.55 8.46 8.31 2gx2H1 ARG 170 HA 0.05 0.24 0.92 -0.75 4.34 4.80 2gx2H1 ARG 170 HB2 0.03 -0.05 0.14 -0.04 1.90 1.98 2gx2H1 ARG 170 HB3 -0.00 0.08 0.02 -0.04 1.80 1.86 2gx2H1 ARG 170 HG2 0.08 -0.11 -0.12 -0.04 1.67 1.48 2gx2H1 ARG 170 HG3 0.04 0.01 -0.00 -0.04 1.67 1.68 2gx2H1 ARG 170 HD2 0.02 0.31 0.04 -0.04 3.22 3.56 2gx2H1 ARG 170 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 2gx2H1 CYS 171 H -0.00 0.73 0.31 -0.55 8.50 8.99 2gx2H1 CYS 171 HA -0.19 0.24 0.79 -0.75 4.58 4.66 2gx2H1 CYS 171 HB2 -0.44 -0.03 -0.31 -0.04 2.97 2.15 2gx2H1 CYS 171 HB3 0.12 -0.04 -0.12 -0.04 2.97 2.89 2gx2H1 ASP 172 H -0.07 0.62 0.25 -0.55 8.40 8.66 2gx2H1 ASP 172 HA -0.04 0.21 1.21 -0.75 4.63 5.26 2gx2H1 ASP 172 HB2 -0.01 0.01 0.21 -0.04 2.71 2.87 2gx2H1 ASP 172 HB3 0.00 0.05 0.03 -0.04 2.70 2.75 2gx2H1 PHE 173 H 0.06 0.64 0.39 -0.55 8.34 8.88 2gx2H1 PHE 173 HA -0.14 0.25 0.94 -0.75 4.62 4.92 2gx2H1 PHE 173 HB2 -0.17 -0.05 0.17 -0.04 3.15 3.05 2gx2H1 PHE 173 HB3 -0.19 0.04 -0.09 -0.04 3.06 2.78 2gx2H1 PHE 173 HD2 -0.27 -0.05 -0.38 -0.04 7.28 6.54 2gx2H1 PHE 173 HE2 -0.36 -0.02 -0.20 -0.04 7.38 6.75 2gx2H1 PHE 173 HZ -0.74 -0.03 -0.18 -0.04 7.32 6.34 2gx2H1 LYS 174 H -0.06 0.49 0.29 -0.55 8.42 8.59 2gx2H1 LYS 174 HA -0.01 0.14 0.92 -0.75 4.32 4.62 2gx2H1 LYS 174 HB2 -0.03 -0.03 0.21 -0.04 1.87 1.98 2gx2H1 LYS 174 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2gx2H1 LYS 174 HG2 0.03 0.04 0.06 -0.04 1.46 1.54 2gx2H1 LYS 174 HG3 0.01 -0.02 -0.34 -0.04 1.46 1.06 2gx2H1 LYS 174 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2gx2H1 LYS 174 HD3 0.02 0.00 -0.01 -0.04 1.68 1.64 2gx2H1 LYS 174 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2gx2H1 LYS 174 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 2gx2H1 THR 175 H -0.12 0.79 0.37 -0.55 8.28 8.77 2gx2H1 THR 175 HA -0.19 0.31 1.29 -0.75 4.39 5.05 2gx2H1 THR 175 HB -0.47 -0.05 0.08 -0.04 4.32 3.84 2gx2H1 THR 175 HG23 -0.86 0.02 -0.14 -0.04 1.22 0.19 2gx2H1 THR 176 H -0.17 0.66 0.42 -0.55 8.28 8.64 2gx2H1 THR 176 HA -0.17 0.24 1.07 -0.75 4.39 4.78 2gx2H1 THR 176 HB -0.03 -0.08 0.18 -0.04 4.32 4.35 2gx2H1 THR 176 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 2gx2H1 TYR 177 H 0.04 0.91 0.37 -0.55 8.29 9.06 2gx2H1 TYR 177 HA 0.37 0.22 1.06 -0.75 4.56 5.45 2gx2H1 TYR 177 HB2 -0.06 -0.06 0.11 -0.04 3.06 3.00 2gx2H1 TYR 177 HB3 0.39 -0.01 -0.03 -0.04 2.98 3.28 2gx2H1 TYR 177 HD2 0.27 0.05 -0.25 -0.04 7.15 7.19 2gx2H1 TYR 177 HE2 -0.24 0.01 -0.22 -0.04 6.85 6.35 2gx2H1 LYS 178 H 0.42 0.82 0.34 -0.55 8.42 9.45 2gx2H1 LYS 178 HA 0.25 0.12 1.10 -0.75 4.32 5.03 2gx2H1 LYS 178 HB2 0.12 -0.05 0.14 -0.04 1.87 2.04 2gx2H1 LYS 178 HB3 0.09 0.10 0.00 -0.04 1.79 1.94 2gx2H1 LYS 178 HG2 0.07 0.05 -0.13 -0.04 1.46 1.42 2gx2H1 LYS 178 HG3 0.10 -0.07 -0.48 -0.04 1.46 0.97 2gx2H1 LYS 178 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.56 2gx2H1 LYS 178 HD3 0.04 0.03 -0.06 -0.04 1.68 1.64 2gx2H1 LYS 178 HE2 0.02 0.03 -0.08 -0.04 2.99 2.91 2gx2H1 LYS 178 HE3 0.02 -0.03 -0.12 -0.04 2.99 2.82 2gx2H1 ALA 179 H 0.22 0.13 0.16 -0.55 8.40 8.36 2gx2H1 ALA 179 HA -0.03 0.06 0.61 -0.75 4.34 4.22 2gx2H1 ALA 179 HB3 -0.48 0.02 0.15 -0.04 1.41 1.06 2gx2H1 LYS 180 H -0.08 0.67 0.38 -0.55 8.42 8.84 2gx2H1 LYS 180 HA -0.02 0.08 0.55 -0.75 4.32 4.18 2gx2H1 LYS 180 HB2 -0.06 0.11 -0.08 -0.04 1.87 1.80 2gx2H1 LYS 180 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.73 2gx2H1 LYS 180 HG2 -0.02 -0.07 -0.05 -0.04 1.46 1.29 2gx2H1 LYS 180 HG3 -0.01 -0.04 -0.12 -0.04 1.46 1.24 2gx2H1 LYS 180 HD2 -0.05 0.28 -0.27 -0.04 1.69 1.61 2gx2H1 LYS 180 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.49 2gx2H1 LYS 180 HE2 -0.03 -0.10 -0.11 -0.04 2.99 2.71 2gx2H1 LYS 180 HE3 -0.04 -0.09 -0.29 -0.04 2.99 2.52 2gx2H1 LYS 181 H -0.10 0.16 -0.24 -0.55 8.42 7.68 2gx2H1 LYS 181 HA -0.04 0.12 0.69 -0.75 4.32 4.34 2gx2H1 LYS 181 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 2gx2H1 LYS 181 HB3 -0.05 0.02 -0.12 -0.04 1.79 1.60 2gx2H1 LYS 181 HG2 -0.11 0.02 -0.02 -0.04 1.46 1.31 2gx2H1 LYS 181 HG3 -0.11 0.02 -0.41 -0.04 1.46 0.92 2gx2H1 LYS 181 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.54 2gx2H1 LYS 181 HD3 -0.04 -0.09 -0.05 -0.04 1.68 1.45 2gx2H1 LYS 181 HE2 -0.08 0.06 -0.16 -0.04 2.99 2.77 2gx2H1 LYS 181 HE3 -0.09 0.06 -0.04 -0.04 2.99 2.88 2gx2H1 VAL 182 H -0.04 0.10 0.10 -0.55 8.24 7.85 2gx2H1 VAL 182 HA -0.04 0.09 0.53 -0.75 4.13 3.96 2gx2H1 VAL 182 HB -0.03 -0.03 0.15 -0.04 2.12 2.18 2gx2H1 VAL 182 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2gx2H1 VAL 182 HG23 -0.02 0.00 0.04 -0.04 0.95 0.93 2gx2H1 VAL 183 H -0.08 0.23 0.22 -0.55 8.24 8.06 2gx2H1 VAL 183 HA -0.09 0.17 0.77 -0.75 4.13 4.22 2gx2H1 VAL 183 HB -0.21 -0.05 0.03 -0.04 2.12 1.84 2gx2H1 VAL 183 HG13 -0.24 0.05 -0.39 -0.04 0.97 0.34 2gx2H1 VAL 183 HG23 -0.49 0.04 -0.12 -0.04 0.95 0.35 2gx2H1 GLN 184 H -0.07 0.12 0.07 -0.55 8.47 8.04 2gx2H1 GLN 184 HA -0.01 0.03 0.45 -0.75 4.36 4.08 2gx2H1 GLN 184 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 2gx2H1 GLN 184 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 2gx2H1 GLN 184 HG2 -0.01 0.10 -0.22 -0.04 2.40 2.23 2gx2H1 GLN 184 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 2gx2H1 GLN 184 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 2gx2H1 GLN 184 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.65 2gx2H1 LEU 185 H 0.01 0.09 0.16 -0.55 8.37 8.08 2gx2H1 LEU 185 HA 0.08 0.17 0.68 -0.75 4.35 4.52 2gx2H1 LEU 185 HB2 0.01 -0.07 0.08 -0.04 1.64 1.63 2gx2H1 LEU 185 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.61 2gx2H1 LEU 185 HG 0.04 0.04 0.03 -0.04 1.64 1.71 2gx2H1 LEU 185 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2gx2H1 LEU 185 HD23 0.13 0.04 -0.17 -0.04 0.89 0.85 2gx2H1 PRO 186 HA -0.01 0.03 0.60 -0.51 4.44 4.55 2gx2H1 PRO 186 HB2 0.02 0.20 0.03 -0.04 2.28 2.49 2gx2H1 PRO 186 HB3 -0.07 0.12 0.06 -0.04 2.02 2.09 2gx2H1 PRO 186 HG2 0.00 0.02 -0.08 -0.04 2.03 1.93 2gx2H1 PRO 186 HG3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 2gx2H1 PRO 186 HD2 -0.10 0.05 0.13 -0.04 3.68 3.71 2gx2H1 PRO 186 HD3 0.02 0.18 0.10 -0.04 3.65 3.90 2gx2H1 ASP 187 H 0.03 0.05 0.17 -0.55 8.40 8.10 2gx2H1 ASP 187 HA 0.07 0.07 0.65 -0.75 4.63 4.67 2gx2H1 ASP 187 HB2 0.06 0.03 0.12 -0.04 2.71 2.87 2gx2H1 ASP 187 HB3 0.08 0.01 0.18 -0.04 2.70 2.92 2gx2H1 TYR 188 H 0.18 0.03 0.20 -0.55 8.29 8.15 2gx2H1 TYR 188 HA -0.05 0.24 0.60 -0.75 4.56 4.60 2gx2H1 TYR 188 HB2 -0.03 -0.08 0.24 -0.04 3.06 3.15 2gx2H1 TYR 188 HB3 -0.07 -0.02 0.19 -0.04 2.98 3.03 2gx2H1 TYR 188 HD2 -0.23 -0.04 -0.08 -0.04 7.15 6.76 2gx2H1 TYR 188 HE2 -0.26 -0.04 -0.07 -0.04 6.85 6.44 2gx2H1 HIS 189 H -0.73 0.53 0.45 -0.55 8.41 8.11 2gx2H1 HIS 189 HA -0.53 0.14 0.66 -0.75 4.63 4.15 2gx2H1 HIS 189 HB2 -0.15 0.04 0.23 -0.04 3.26 3.34 2gx2H1 HIS 189 HB3 -0.10 0.06 -0.13 -0.04 3.20 3.00 2gx2H1 HIS 189 HD2 -0.21 0.10 -0.14 -0.04 6.97 6.67 2gx2H1 HIS 189 HE1 -0.04 -0.07 -0.10 -0.04 7.75 7.50 2gx2H1 PHE 190 H -0.08 0.54 0.39 -0.55 8.34 8.64 2gx2H1 PHE 190 HA -0.28 0.34 1.18 -0.75 4.62 5.10 2gx2H1 PHE 190 HB2 -0.89 -0.07 -0.01 -0.04 3.15 2.14 2gx2H1 PHE 190 HB3 -0.20 0.03 0.04 -0.04 3.06 2.88 2gx2H1 PHE 190 HD2 -0.03 0.12 -0.14 -0.04 7.28 7.19 2gx2H1 PHE 190 HE2 0.18 0.02 -0.21 -0.04 7.38 7.33 2gx2H1 PHE 190 HZ 0.18 -0.01 -0.11 -0.04 7.32 7.34 2gx2H1 VAL 191 H -0.07 0.48 0.26 -0.55 8.24 8.36 2gx2H1 VAL 191 HA -0.25 0.25 0.89 -0.75 4.13 4.26 2gx2H1 VAL 191 HB -0.16 -0.08 0.03 -0.04 2.12 1.87 2gx2H1 VAL 191 HG13 -0.54 0.01 -0.30 -0.04 0.97 0.11 2gx2H1 VAL 191 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 2gx2H1 ASP 192 H -0.08 0.69 0.34 -0.55 8.40 8.80 2gx2H1 ASP 192 HA 0.01 0.19 1.00 -0.75 4.63 5.07 2gx2H1 ASP 192 HB2 -0.03 -0.00 0.23 -0.04 2.71 2.87 2gx2H1 ASP 192 HB3 -0.02 0.04 0.07 -0.04 2.70 2.74 2gx2H1 HIS 193 H 0.08 0.71 0.46 -0.55 8.41 9.12 2gx2H1 HIS 193 HA -0.01 0.35 1.10 -0.75 4.63 5.32 2gx2H1 HIS 193 HB2 -0.05 -0.10 -0.02 -0.04 3.26 3.06 2gx2H1 HIS 193 HB3 -0.00 -0.03 -0.08 -0.04 3.20 3.04 2gx2H1 HIS 193 HD2 -0.07 -0.05 -0.18 -0.04 6.97 6.63 2gx2H1 HIS 193 HE1 -0.09 0.02 -0.21 -0.04 7.75 7.42 2gx2H1 HIS 194 H 0.22 0.36 0.12 -0.55 8.41 8.56 2gx2H1 HIS 194 HA 0.11 0.06 0.67 -0.75 4.63 4.71 2gx2H1 HIS 194 HB2 0.08 0.03 -0.08 -0.04 3.26 3.25 2gx2H1 HIS 194 HB3 0.14 -0.02 0.16 -0.04 3.20 3.44 2gx2H1 HIS 194 HD2 0.13 0.03 -0.02 -0.04 6.97 7.07 2gx2H1 HIS 194 HE1 0.08 -0.03 -0.03 -0.04 7.75 7.72 2gx2H1 ILE 195 H 0.28 0.17 0.05 -0.55 8.25 8.20 2gx2H1 ILE 195 HA 0.12 0.32 1.06 -0.75 4.18 4.93 2gx2H1 ILE 195 HB 0.10 -0.02 -0.04 -0.04 1.89 1.89 2gx2H1 ILE 195 HG12 0.23 -0.06 -0.17 -0.04 1.49 1.44 2gx2H1 ILE 195 HG13 0.16 0.16 -0.06 -0.04 1.21 1.43 2gx2H1 ILE 195 HG23 0.21 -0.02 -0.09 -0.04 0.93 0.99 2gx2H1 ILE 195 HD13 0.20 -0.01 -0.33 -0.04 0.88 0.69 2gx2H1 GLU 196 H 0.12 0.77 0.35 -0.55 8.60 9.30 2gx2H1 GLU 196 HA 0.14 0.09 0.76 -0.75 4.29 4.52 2gx2H1 GLU 196 HB2 -0.03 -0.04 -0.03 -0.04 2.09 1.95 2gx2H1 GLU 196 HB3 0.00 0.06 -0.13 -0.04 1.99 1.88 2gx2H1 GLU 196 HG2 -0.07 0.07 -0.10 -0.04 2.34 2.20 2gx2H1 GLU 196 HG3 -0.43 -0.05 -0.75 -0.04 2.34 1.07 2gx2H1 ILE 197 H 0.14 0.19 0.13 -0.55 8.25 8.16 2gx2H1 ILE 197 HA 0.14 0.13 0.82 -0.75 4.18 4.52 2gx2H1 ILE 197 HB 0.14 0.03 0.19 -0.04 1.89 2.21 2gx2H1 ILE 197 HG12 0.19 0.03 -0.06 -0.04 1.49 1.60 2gx2H1 ILE 197 HG13 0.22 -0.07 -0.05 -0.04 1.21 1.27 2gx2H1 ILE 197 HG23 0.13 0.01 -0.13 -0.04 0.93 0.90 2gx2H1 ILE 197 HD13 0.18 0.00 -0.10 -0.04 0.88 0.92 2gx2H1 LYS 198 H 0.10 0.45 0.34 -0.55 8.42 8.76 2gx2H1 LYS 198 HA -0.02 0.15 0.76 -0.75 4.32 4.45 2gx2H1 LYS 198 HB2 -0.08 0.02 0.07 -0.04 1.87 1.84 2gx2H1 LYS 198 HB3 -0.13 -0.03 0.05 -0.04 1.79 1.64 2gx2H1 LYS 198 HG2 -0.15 0.01 -0.05 -0.04 1.46 1.23 2gx2H1 LYS 198 HG3 -0.24 0.03 -0.10 -0.04 1.46 1.11 2gx2H1 LYS 198 HD2 -1.37 -0.00 -0.04 -0.04 1.69 0.24 2gx2H1 LYS 198 HD3 -0.34 -0.02 -0.02 -0.04 1.68 1.27 2gx2H1 LYS 198 HE2 -0.28 -0.01 -0.04 -0.04 2.99 2.62 2gx2H1 LYS 198 HE3 -0.18 -0.00 -0.04 -0.04 2.99 2.72 2gx2H1 SER 199 H 0.04 0.32 0.17 -0.55 8.46 8.44 2gx2H1 SER 199 HA -0.10 0.13 0.47 -0.75 4.49 4.24 2gx2H1 SER 199 HB2 -0.10 -0.01 0.09 -0.04 3.95 3.89 2gx2H1 SER 199 HB3 -0.06 0.18 -0.08 -0.04 3.93 3.93 2gx2H1 HIS 200 H -0.38 0.35 0.22 -0.55 8.41 8.06 2gx2H1 HIS 200 HA -0.19 0.21 0.66 -0.75 4.63 4.56 2gx2H1 HIS 200 HB2 -0.56 0.01 0.20 -0.04 3.26 2.86 2gx2H1 HIS 200 HB3 -0.26 0.01 -0.01 -0.04 3.20 2.90 2gx2H1 HIS 200 HD2 -0.10 -0.01 -0.19 -0.04 6.97 6.62 2gx2H1 HIS 200 HE1 -0.30 0.02 -0.06 -0.04 7.75 7.36 2gx2H1 ASP 201 H -0.12 0.30 0.28 -0.55 8.40 8.31 2gx2H1 ASP 201 HA -0.17 0.21 0.78 -0.75 4.63 4.69 2gx2H1 ASP 201 HB2 -0.07 -0.06 0.21 -0.04 2.71 2.75 2gx2H1 ASP 201 HB3 -0.09 0.09 0.12 -0.04 2.70 2.79 2gx2H1 LYS 202 H -0.08 0.14 0.17 -0.55 8.42 8.10 2gx2H1 LYS 202 HA -0.05 0.14 0.36 -0.75 4.32 4.03 2gx2H1 LYS 202 HB2 -0.04 -0.07 0.20 -0.04 1.87 1.92 2gx2H1 LYS 202 HB3 -0.01 0.08 -0.02 -0.04 1.79 1.79 2gx2H1 LYS 202 HG2 -0.02 0.06 0.07 -0.04 1.46 1.53 2gx2H1 LYS 202 HG3 -0.05 -0.01 0.10 -0.04 1.46 1.46 2gx2H1 LYS 202 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 2gx2H1 LYS 202 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.64 2gx2H1 LYS 202 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2gx2H1 LYS 202 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2gx2H1 ASP 203 H -0.02 0.01 -0.05 -0.55 8.40 7.79 2gx2H1 ASP 203 HA 0.11 0.32 0.82 -0.75 4.63 5.13 2gx2H1 ASP 203 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 2gx2H1 ASP 203 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 2gx2H1 TYR 204 H -0.13 0.42 -0.47 -0.55 8.29 7.57 2gx2H1 TYR 204 HA -0.12 0.07 0.25 -0.75 4.56 4.01 2gx2H1 TYR 204 HB2 -0.10 0.22 -0.12 -0.04 3.06 3.02 2gx2H1 TYR 204 HB3 -0.40 -0.06 0.14 -0.04 2.98 2.62 2gx2H1 TYR 204 HD2 -0.39 -0.03 -0.17 -0.04 7.15 6.52 2gx2H1 TYR 204 HE2 -0.37 0.03 -0.02 -0.04 6.85 6.45 2gx2H1 SER 205 H -0.00 -0.04 -0.31 -0.55 8.46 7.57 2gx2H1 SER 205 HA 0.05 0.08 0.47 -0.75 4.49 4.34 2gx2H1 SER 205 HB2 -0.01 -0.08 0.05 -0.04 3.95 3.87 2gx2H1 SER 205 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 2gx2H1 ASN 206 H -0.05 -0.05 -0.14 -0.55 8.53 7.74 2gx2H1 ASN 206 HA -0.03 0.53 1.01 -0.75 4.76 5.51 2gx2H1 ASN 206 HB2 -0.05 -0.17 0.10 -0.04 2.88 2.73 2gx2H1 ASN 206 HB3 -0.04 0.06 -0.01 -0.04 2.79 2.75 2gx2H1 ASN 206 HD21 -0.01 0.07 -0.11 -0.04 7.03 6.94 2gx2H1 ASN 206 HD22 -0.03 -0.17 -0.11 -0.04 7.74 7.39 2gx2H1 VAL 207 H -0.07 0.59 0.32 -0.55 8.24 8.54 2gx2H1 VAL 207 HA -0.08 0.21 1.06 -0.75 4.13 4.57 2gx2H1 VAL 207 HB -0.19 -0.03 0.04 -0.04 2.12 1.91 2gx2H1 VAL 207 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 2gx2H1 VAL 207 HG23 -0.69 0.01 -0.20 -0.04 0.95 0.03 2gx2H1 ASN 208 H 0.01 0.77 0.38 -0.55 8.53 9.14 2gx2H1 ASN 208 HA 0.01 0.31 1.12 -0.75 4.76 5.45 2gx2H1 ASN 208 HB2 0.02 -0.02 0.04 -0.04 2.88 2.87 2gx2H1 ASN 208 HB3 0.05 -0.10 0.23 -0.04 2.79 2.93 2gx2H1 ASN 208 HD21 0.05 -0.03 -0.07 -0.04 7.03 6.93 2gx2H1 ASN 208 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2gx2H1 LEU 209 H 0.03 0.71 0.38 -0.55 8.37 8.94 2gx2H1 LEU 209 HA 0.18 0.17 1.16 -0.75 4.35 5.10 2gx2H1 LEU 209 HB2 0.14 -0.06 -0.14 -0.04 1.64 1.54 2gx2H1 LEU 209 HB3 0.08 0.00 0.03 -0.04 1.64 1.71 2gx2H1 LEU 209 HG 0.17 0.07 -0.32 -0.04 1.64 1.52 2gx2H1 LEU 209 HD13 0.25 0.02 -0.20 -0.04 0.93 0.95 2gx2H1 LEU 209 HD23 0.31 0.02 -0.14 -0.04 0.89 1.03 2gx2H1 HIS 210 H 0.23 0.70 0.45 -0.55 8.41 9.25 2gx2H1 HIS 210 HA 0.01 0.31 1.22 -0.75 4.63 5.41 2gx2H1 HIS 210 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 2gx2H1 HIS 210 HB3 -0.00 0.05 0.06 -0.04 3.20 3.27 2gx2H1 HIS 210 HD2 0.01 -0.14 -0.41 -0.04 6.97 6.38 2gx2H1 HIS 210 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 2gx2H1 GLU 211 H 0.06 0.58 0.37 -0.55 8.60 9.07 2gx2H1 GLU 211 HA 0.13 0.27 0.92 -0.75 4.29 4.85 2gx2H1 GLU 211 HB2 0.12 -0.04 -0.25 -0.04 2.09 1.88 2gx2H1 GLU 211 HB3 0.09 0.03 -0.11 -0.04 1.99 1.95 2gx2H1 GLU 211 HG2 0.17 0.05 -0.20 -0.04 2.34 2.31 2gx2H1 GLU 211 HG3 0.15 -0.12 -0.19 -0.04 2.34 2.13 2gx2H1 HIS 212 H 0.20 0.38 0.26 -0.55 8.41 8.71 2gx2H1 HIS 212 HA 0.07 0.39 1.04 -0.75 4.63 5.38 2gx2H1 HIS 212 HB2 0.07 -0.04 -0.01 -0.04 3.26 3.23 2gx2H1 HIS 212 HB3 0.10 -0.05 0.15 -0.04 3.20 3.35 2gx2H1 HIS 212 HD2 0.06 0.23 -0.00 -0.04 6.97 7.22 2gx2H1 HIS 212 HE1 0.05 -0.06 -0.06 -0.04 7.75 7.64 2gx2H1 ALA 213 H 0.09 0.76 0.37 -0.55 8.40 9.07 2gx2H1 ALA 213 HA -0.22 0.29 1.01 -0.75 4.34 4.67 2gx2H1 ALA 213 HB3 -0.12 0.02 0.00 -0.04 1.41 1.27 2gx2H1 GLU 214 H -0.22 0.50 0.33 -0.55 8.60 8.66 2gx2H1 GLU 214 HA -0.09 0.08 0.99 -0.75 4.29 4.52 2gx2H1 GLU 214 HB2 -0.08 -0.09 0.08 -0.04 2.09 1.96 2gx2H1 GLU 214 HB3 -0.02 0.10 0.05 -0.04 1.99 2.09 2gx2H1 GLU 214 HG2 0.01 0.11 -0.01 -0.04 2.34 2.41 2gx2H1 GLU 214 HG3 -0.31 -0.06 -0.39 -0.04 2.34 1.53 2gx2H1 ALA 215 H -0.23 0.70 0.26 -0.55 8.40 8.58 2gx2H1 ALA 215 HA -0.27 0.22 1.06 -0.75 4.34 4.59 2gx2H1 ALA 215 HB3 -0.80 -0.02 0.08 -0.04 1.41 0.63 2gx2H1 HIS 216 H -0.30 0.61 0.40 -0.55 8.41 8.57 2gx2H1 HIS 216 HA 0.02 0.08 0.65 -0.75 4.63 4.62 2gx2H1 HIS 216 HB2 0.05 -0.05 0.11 -0.04 3.26 3.33 2gx2H1 HIS 216 HB3 0.00 0.10 0.05 -0.04 3.20 3.31 2gx2H1 HIS 216 HD2 -0.05 0.14 -0.25 -0.04 6.97 6.76 2gx2H1 HIS 216 HE1 -0.30 -0.02 -0.12 -0.04 7.75 7.28 2gx2H1 SER 217 H 0.17 0.11 0.17 -0.55 8.46 8.36 2gx2H1 SER 217 HA 0.18 0.20 0.91 -0.75 4.49 5.03 2gx2H1 SER 217 HB2 0.10 0.05 0.07 -0.04 3.95 4.13 2gx2H1 SER 217 HB3 0.07 0.01 0.02 -0.04 3.93 3.99 2gx2H1 GLU 218 H 0.23 0.11 0.06 -0.55 8.60 8.45 2gx2H1 GLU 218 HA 0.31 0.17 0.59 -0.75 4.29 4.61 2gx2H1 GLU 218 HB2 0.09 0.09 0.01 -0.04 2.09 2.23 2gx2H1 GLU 218 HB3 0.13 0.11 -0.00 -0.04 1.99 2.18 2gx2H1 GLU 218 HG2 0.10 -0.16 -0.02 -0.04 2.34 2.22 2gx2H1 GLU 218 HG3 0.06 0.05 -0.11 -0.04 2.34 2.30 2gx2H1 LEU 219 H 0.07 0.28 0.14 -0.55 8.37 8.31 2gx2H1 LEU 219 HA -0.07 0.08 0.39 -0.75 4.35 3.99 2gx2H1 LEU 219 HB2 -0.13 0.03 -0.03 -0.04 1.64 1.48 2gx2H1 LEU 219 HB3 -0.15 -0.04 0.05 -0.04 1.64 1.46 2gx2H1 LEU 219 HG -0.46 -0.05 -0.48 -0.04 1.64 0.60 2gx2H1 LEU 219 HD13 -0.74 0.01 -0.10 -0.04 0.93 0.06 2gx2H1 LEU 219 HD23 -0.18 0.05 -0.09 -0.04 0.89 0.62 2gx2H1 PRO 220 HA -0.09 -0.03 0.37 -0.51 4.44 4.18 2gx2H1 PRO 220 HB2 -0.04 0.06 0.05 -0.04 2.28 2.31 2gx2H1 PRO 220 HB3 -0.05 0.03 0.05 -0.04 2.02 2.02 2gx2H1 PRO 220 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 2gx2H1 PRO 220 HG3 -0.04 0.00 0.04 -0.04 2.03 2.00 2gx2H1 PRO 220 HD2 -0.02 0.07 0.29 -0.04 3.68 3.98 2gx2H1 PRO 220 HD3 -0.02 0.15 0.26 -0.04 3.65 3.99 2gx2H1 ARG 221 H -0.13 0.06 0.07 -0.55 8.46 7.90 2gx2H1 ARG 221 HA -0.11 0.22 0.34 -0.75 4.34 4.04 2gx2H1 ARG 221 HB2 -0.26 0.05 0.08 -0.04 1.90 1.72 2gx2H1 ARG 221 HB3 -0.37 0.03 0.09 -0.04 1.80 1.50 2gx2H1 ARG 221 HG2 -0.14 -0.07 0.07 -0.04 1.67 1.48 2gx2H1 ARG 221 HG3 -0.13 0.03 0.03 -0.04 1.67 1.55 2gx2H1 ARG 221 HD2 -0.14 0.01 0.00 -0.04 3.22 3.05 2gx2H1 ARG 221 HD3 -0.29 0.04 0.00 -0.04 3.22 2.94