============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 11 1.000 -25.453 16.899 -6.983 -99.200 -91.000 HIS 28 0.900 -38.266 -13.238 7.186 -99.200 -91.000 PHE 30 1.000 -35.925 -5.031 4.645 -99.200 -91.000 TYR 42 0.840 -14.921 20.029 0.824 -99.200 -91.000 PHE 49 1.000 -28.964 5.013 5.403 -99.200 -91.000 TRP 60 1.040 -28.832 -1.950 10.560 -99.200 -91.000 TRP6 60 1.020 -30.304 -0.477 9.406 -99.200 -91.000 PHE 67 1.000 -30.244 1.596 3.510 -99.200 -91.000 PHE 71 1.000 -25.012 14.133 -2.584 -99.200 -91.000 TYR 74 0.840 -16.978 11.723 -11.462 -99.200 -91.000 HIS 77 0.900 -7.737 14.429 -13.589 -99.200 -91.000 HIS 81 0.900 -14.386 11.232 -18.802 -99.200 -91.000 PHE 83 1.000 -25.721 8.690 -16.063 -99.200 -91.000 PHE 84 1.000 -22.733 7.928 -11.265 -99.200 -91.000 TYR 92 0.840 -28.341 8.625 -10.618 -99.200 -91.000 PHE 99 1.000 -26.650 -12.241 -9.576 -99.200 -91.000 PHE 100 1.000 -25.958 -10.344 -0.501 -99.200 -91.000 TYR 106 0.840 -30.204 -7.954 -0.191 -99.200 -91.000 PHE 114 1.000 -30.777 17.984 -6.256 -99.200 -91.000 PHE 130 1.000 -30.748 -13.267 0.459 -99.200 -91.000 HIS 139 0.900 -29.688 -10.320 11.503 -99.200 -91.000 TYR 143 0.840 -22.893 -1.490 12.414 -99.200 -91.000 TYR 145 0.840 -19.556 -1.793 3.108 -99.200 -91.000 HIS 148 0.900 -15.541 -3.263 -0.836 -99.200 -91.000 TYR 151 0.840 -12.796 -1.586 -10.864 -99.200 -91.000 PHE 165 1.000 -20.306 -2.296 -6.716 -99.200 -91.000 HIS 169 0.900 -21.207 -7.234 2.752 -99.200 -91.000 HIS 181 0.900 -22.979 -5.015 -4.687 -99.200 -91.000 TYR 182 0.840 -22.891 -9.031 -12.368 -99.200 -91.000 HIS 199 0.900 -15.552 7.218 -14.480 -99.200 -91.000 TYR 200 0.840 -10.153 3.537 -9.916 -99.200 -91.000 TYR 203 0.840 -18.636 4.361 -3.404 -99.200 -91.000 HIS 217 0.900 -28.932 3.427 15.504 -99.200 -91.000 PHE 223 1.000 -14.881 11.211 4.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dq7A1 ASP -2 HA -0.01 0.04 0.24 -0.75 4.63 4.13 3dq7A1 ASP -2 HB2 -0.02 0.08 0.07 -0.04 2.71 2.80 3dq7A1 ASP -2 HB3 -0.02 -0.07 0.15 -0.04 2.70 2.73 3dq7A1 PRO -1 HA -0.01 0.07 0.45 -0.51 4.44 4.44 3dq7A1 PRO -1 HB2 -0.01 0.03 0.05 -0.04 2.28 2.30 3dq7A1 PRO -1 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 3dq7A1 PRO -1 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 3dq7A1 PRO -1 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 3dq7A1 PRO -1 HD2 -0.01 0.07 0.17 -0.04 3.68 3.86 3dq7A1 PRO -1 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 3dq7A1 MET 0 H -0.02 0.07 -0.37 -0.55 8.47 7.60 3dq7A1 MET 0 HA -0.02 0.14 0.65 -0.75 4.52 4.52 3dq7A1 MET 0 HB2 -0.03 0.02 0.03 -0.04 2.15 2.14 3dq7A1 MET 0 HB3 -0.04 -0.05 0.04 -0.04 2.03 1.94 3dq7A1 MET 0 HG2 -0.05 0.02 -0.11 -0.04 2.63 2.45 3dq7A1 MET 0 HG3 -0.05 0.00 -0.27 -0.04 2.56 2.20 3dq7A1 MET 0 HE3 -0.03 0.02 0.17 -0.04 2.10 2.23 3dq7A1 VAL 1 H -0.03 0.09 -0.10 -0.55 8.24 7.64 3dq7A1 VAL 1 HA -0.04 0.04 0.43 -0.75 4.13 3.80 3dq7A1 VAL 1 HB -0.03 0.12 0.11 -0.04 2.12 2.29 3dq7A1 VAL 1 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.80 3dq7A1 VAL 1 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.78 3dq7A1 SER 2 H -0.01 0.62 -0.09 -0.55 8.46 8.43 3dq7A1 SER 2 HA -0.00 0.07 0.23 -0.75 4.49 4.03 3dq7A1 SER 2 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 3dq7A1 SER 2 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 3dq7A1 LYS 3 H -0.01 0.29 -0.58 -0.55 8.42 7.56 3dq7A1 LYS 3 HA -0.02 0.04 0.16 -0.75 4.32 3.75 3dq7A1 LYS 3 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.88 3dq7A1 LYS 3 HB3 -0.02 0.13 0.32 -0.04 1.79 2.18 3dq7A1 LYS 3 HG2 -0.02 0.17 -0.30 -0.04 1.46 1.28 3dq7A1 LYS 3 HG3 -0.03 -0.06 -0.06 -0.04 1.46 1.26 3dq7A1 LYS 3 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.59 3dq7A1 LYS 3 HD3 -0.02 -0.02 0.10 -0.04 1.68 1.70 3dq7A1 LYS 3 HE2 -0.01 0.03 0.15 -0.04 2.99 3.11 3dq7A1 LYS 3 HE3 -0.01 0.13 0.13 -0.04 2.99 3.20 3dq7A1 GLY 4 H -0.01 0.23 0.16 -0.55 8.43 8.27 3dq7A1 GLY 4 HA2 0.07 0.11 0.47 -0.51 4.01 4.15 3dq7A1 GLY 4 HA3 0.03 0.09 0.23 -0.51 4.01 3.85 3dq7A1 GLU 5 H 0.02 0.25 -0.20 -0.55 8.60 8.12 3dq7A1 GLU 5 HA 0.14 -0.04 0.47 -0.75 4.29 4.11 3dq7A1 GLU 5 HB2 0.01 -0.19 0.05 -0.04 2.09 1.91 3dq7A1 GLU 5 HB3 0.00 1.95 0.33 -0.04 1.99 4.23 3dq7A1 GLU 5 HG2 0.02 0.11 -0.68 -0.04 2.34 1.74 3dq7A1 GLU 5 HG3 0.04 -0.14 -0.12 -0.04 2.34 2.08 3dq7A1 GLU 6 H 0.02 0.05 -0.71 -0.55 8.60 7.41 3dq7A1 GLU 6 HA 0.01 -0.09 0.76 -0.75 4.29 4.21 3dq7A1 GLU 6 HB2 -0.02 0.71 0.35 -0.04 2.09 3.09 3dq7A1 GLU 6 HB3 -0.04 -0.10 0.12 -0.04 1.99 1.93 3dq7A1 GLU 6 HG2 -0.03 -0.08 0.07 -0.04 2.34 2.25 3dq7A1 GLU 6 HG3 -0.01 -0.07 0.12 -0.04 2.34 2.34 3dq7A1 LEU 7 H 0.01 0.49 -0.22 -0.55 8.37 8.10 3dq7A1 LEU 7 HA -0.24 0.02 0.44 -0.75 4.35 3.82 3dq7A1 LEU 7 HB2 -0.25 0.19 0.15 -0.04 1.64 1.68 3dq7A1 LEU 7 HB3 -0.77 -0.07 0.11 -0.04 1.64 0.87 3dq7A1 LEU 7 HG -0.16 0.15 0.01 -0.04 1.64 1.59 3dq7A1 LEU 7 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.66 3dq7A1 LEU 7 HD23 -0.52 -0.03 -0.00 -0.04 0.89 0.30 3dq7A1 PHE 8 H 0.16 0.22 -0.46 -0.55 8.34 7.71 3dq7A1 PHE 8 HA 0.11 0.18 0.65 -0.75 4.62 4.81 3dq7A1 PHE 8 HB2 0.00 0.05 0.03 -0.04 3.15 3.19 3dq7A1 PHE 8 HB3 0.03 -0.10 0.15 -0.04 3.06 3.11 3dq7A1 PHE 8 HD2 -0.14 0.07 -0.01 -0.04 7.28 7.16 3dq7A1 PHE 8 HE2 -0.53 -0.02 -0.10 -0.04 7.38 6.69 3dq7A1 PHE 8 HZ -0.11 -0.07 -0.14 -0.04 7.32 6.96 3dq7A1 THR 9 H 0.07 0.27 -0.21 -0.55 8.28 7.86 3dq7A1 THR 9 HA 0.08 0.07 0.66 -0.75 4.39 4.44 3dq7A1 THR 9 HB 0.03 -0.10 0.07 -0.04 4.32 4.29 3dq7A1 THR 9 HG23 0.04 0.09 0.13 -0.04 1.22 1.43 3dq7A1 GLY 10 H 0.07 0.13 -0.25 -0.55 8.43 7.83 3dq7A1 GLY 10 HA2 0.10 0.19 0.84 -0.51 4.01 4.63 3dq7A1 GLY 10 HA3 0.07 0.00 0.36 -0.51 4.01 3.93 3dq7A1 VAL 11 H 0.08 0.05 0.14 -0.55 8.24 7.97 3dq7A1 VAL 11 HA 0.11 0.22 0.73 -0.75 4.13 4.44 3dq7A1 VAL 11 HB 0.04 -0.04 0.13 -0.04 2.12 2.22 3dq7A1 VAL 11 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3dq7A1 VAL 11 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 3dq7A1 VAL 12 H 0.12 0.61 0.42 -0.55 8.24 8.83 3dq7A1 VAL 12 HA 0.11 0.20 0.85 -0.75 4.13 4.54 3dq7A1 VAL 12 HB 0.53 -0.09 0.17 -0.04 2.12 2.70 3dq7A1 VAL 12 HG13 0.25 0.05 -0.02 -0.04 0.97 1.22 3dq7A1 VAL 12 HG23 0.13 0.04 -0.08 -0.04 0.95 1.00 3dq7A1 PRO 13 HA -0.02 0.17 0.86 -0.51 4.44 4.94 3dq7A1 PRO 13 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 3dq7A1 PRO 13 HB3 -0.00 0.01 0.15 -0.04 2.02 2.13 3dq7A1 PRO 13 HG2 0.04 -0.01 -0.03 -0.04 2.03 2.00 3dq7A1 PRO 13 HG3 0.02 -0.00 0.08 -0.04 2.03 2.08 3dq7A1 PRO 13 HD2 0.09 0.34 0.33 -0.04 3.68 4.40 3dq7A1 PRO 13 HD3 0.05 0.17 0.22 -0.04 3.65 4.05 3dq7A1 ILE 14 H -0.06 0.66 0.41 -0.55 8.25 8.71 3dq7A1 ILE 14 HA -0.00 0.42 0.99 -0.75 4.18 4.84 3dq7A1 ILE 14 HB -0.11 -0.15 -0.21 -0.04 1.89 1.37 3dq7A1 ILE 14 HG12 0.04 0.06 -0.16 -0.04 1.49 1.39 3dq7A1 ILE 14 HG13 -0.15 0.04 -0.35 -0.04 1.21 0.70 3dq7A1 ILE 14 HG23 0.01 0.01 -0.28 -0.04 0.93 0.62 3dq7A1 ILE 14 HD13 -0.55 -0.02 -0.29 -0.04 0.88 -0.02 3dq7A1 LEU 15 H -0.00 0.68 0.35 -0.55 8.37 8.85 3dq7A1 LEU 15 HA -0.03 0.28 1.02 -0.75 4.35 4.86 3dq7A1 LEU 15 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.56 3dq7A1 LEU 15 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 3dq7A1 LEU 15 HG 0.01 0.01 -0.12 -0.04 1.64 1.49 3dq7A1 LEU 15 HD13 -0.02 0.06 0.14 -0.04 0.93 1.07 3dq7A1 LEU 15 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 3dq7A1 VAL 16 H -0.00 0.65 0.37 -0.55 8.24 8.71 3dq7A1 VAL 16 HA 0.10 0.36 1.02 -0.75 4.13 4.85 3dq7A1 VAL 16 HB 0.18 -0.16 0.00 -0.04 2.12 2.10 3dq7A1 VAL 16 HG13 0.27 0.02 -0.15 -0.04 0.97 1.07 3dq7A1 VAL 16 HG23 0.18 0.01 -0.24 -0.04 0.95 0.86 3dq7A1 GLU 17 H 0.10 0.69 0.39 -0.55 8.60 9.23 3dq7A1 GLU 17 HA 0.09 0.24 1.19 -0.75 4.29 5.05 3dq7A1 GLU 17 HB2 0.05 -0.06 0.22 -0.04 2.09 2.26 3dq7A1 GLU 17 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 3dq7A1 GLU 17 HG2 0.04 -0.05 -0.32 -0.04 2.34 1.96 3dq7A1 GLU 17 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 3dq7A1 LEU 18 H 0.13 0.72 0.39 -0.55 8.37 9.06 3dq7A1 LEU 18 HA 0.06 0.34 0.99 -0.75 4.35 5.00 3dq7A1 LEU 18 HB2 0.31 0.05 -0.13 -0.04 1.64 1.82 3dq7A1 LEU 18 HB3 0.32 -0.10 0.04 -0.04 1.64 1.86 3dq7A1 LEU 18 HG -0.03 0.14 -0.18 -0.04 1.64 1.53 3dq7A1 LEU 18 HD13 -0.04 -0.00 -0.25 -0.04 0.93 0.60 3dq7A1 LEU 18 HD23 -0.08 -0.04 -0.46 -0.04 0.89 0.27 3dq7A1 ASP 19 H -0.04 0.65 0.39 -0.55 8.40 8.85 3dq7A1 ASP 19 HA -0.16 0.16 0.96 -0.75 4.63 4.84 3dq7A1 ASP 19 HB2 -0.07 0.02 0.24 -0.04 2.71 2.86 3dq7A1 ASP 19 HB3 -0.10 0.02 0.09 -0.04 2.70 2.67 3dq7A1 GLY 20 H -0.56 0.71 0.41 -0.55 8.43 8.45 3dq7A1 GLY 20 HA2 -0.44 0.31 1.01 -0.51 4.01 4.38 3dq7A1 GLY 20 HA3 -1.40 -0.04 0.21 -0.51 4.01 2.26 3dq7A1 ASP 21 H -0.24 0.38 0.15 -0.55 8.40 8.15 3dq7A1 ASP 21 HA -0.03 0.25 0.35 -0.75 4.63 4.45 3dq7A1 ASP 21 HB2 -0.08 0.09 -0.01 -0.04 2.71 2.67 3dq7A1 ASP 21 HB3 -0.07 0.01 0.23 -0.04 2.70 2.83 3dq7A1 VAL 22 H 0.21 0.74 0.09 -0.55 8.24 8.73 3dq7A1 VAL 22 HA 0.11 0.17 1.00 -0.75 4.13 4.65 3dq7A1 VAL 22 HB 0.05 0.10 0.01 -0.04 2.12 2.24 3dq7A1 VAL 22 HG13 -0.27 -0.01 -0.21 -0.04 0.97 0.43 3dq7A1 VAL 22 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3dq7A1 ASN 23 H 0.16 0.61 0.21 -0.55 8.53 8.96 3dq7A1 ASN 23 HA 0.08 -0.01 0.39 -0.75 4.76 4.46 3dq7A1 ASN 23 HB2 0.21 0.16 -0.11 -0.04 2.88 3.10 3dq7A1 ASN 23 HB3 0.06 0.06 0.27 -0.04 2.79 3.14 3dq7A1 ASN 23 HD21 0.16 0.36 0.09 -0.04 7.03 7.60 3dq7A1 ASN 23 HD22 0.14 0.05 0.01 -0.04 7.74 7.89 3dq7A1 GLY 24 H 0.01 0.11 -0.33 -0.55 8.43 7.67 3dq7A1 GLY 24 HA2 -0.04 0.00 0.22 -0.51 4.01 3.68 3dq7A1 GLY 24 HA3 -0.11 0.11 0.37 -0.51 4.01 3.88 3dq7A1 HIS 25 H -0.04 0.60 -0.60 -0.55 8.41 7.83 3dq7A1 HIS 25 HA 0.03 0.09 0.64 -0.75 4.63 4.64 3dq7A1 HIS 25 HB2 0.03 -0.07 0.17 -0.04 3.26 3.35 3dq7A1 HIS 25 HB3 0.02 0.04 0.01 -0.04 3.20 3.23 3dq7A1 HIS 25 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 3dq7A1 HIS 25 HE1 -0.00 -0.04 0.02 -0.04 7.75 7.68 3dq7A1 LYS 26 H 0.09 0.18 0.19 -0.55 8.42 8.31 3dq7A1 LYS 26 HA 0.01 0.20 0.73 -0.75 4.32 4.51 3dq7A1 LYS 26 HB2 0.03 -0.03 0.16 -0.04 1.87 1.98 3dq7A1 LYS 26 HB3 -0.02 0.03 0.11 -0.04 1.79 1.86 3dq7A1 LYS 26 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 3dq7A1 LYS 26 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 3dq7A1 LYS 26 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 3dq7A1 LYS 26 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 3dq7A1 LYS 26 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 3dq7A1 LYS 26 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 3dq7A1 PHE 27 H -0.33 0.58 0.34 -0.55 8.34 8.38 3dq7A1 PHE 27 HA -0.01 0.12 0.43 -0.75 4.62 4.41 3dq7A1 PHE 27 HB2 -0.05 -0.05 0.03 -0.04 3.15 3.04 3dq7A1 PHE 27 HB3 -0.05 0.17 -0.11 -0.04 3.06 3.03 3dq7A1 PHE 27 HD2 -0.07 0.11 -0.39 -0.04 7.28 6.89 3dq7A1 PHE 27 HE2 -0.17 -0.02 -0.25 -0.04 7.38 6.90 3dq7A1 PHE 27 HZ -0.32 -0.00 -0.23 -0.04 7.32 6.73 3dq7A1 SER 28 H 0.16 0.15 0.20 -0.55 8.46 8.42 3dq7A1 SER 28 HA -0.01 0.32 1.00 -0.75 4.49 5.05 3dq7A1 SER 28 HB2 0.06 -0.09 0.01 -0.04 3.95 3.89 3dq7A1 SER 28 HB3 0.04 0.10 0.09 -0.04 3.93 4.13 3dq7A1 VAL 29 H 0.14 0.65 0.38 -0.55 8.24 8.86 3dq7A1 VAL 29 HA 0.23 0.21 1.22 -0.75 4.13 5.03 3dq7A1 VAL 29 HB 0.38 -0.04 -0.01 -0.04 2.12 2.40 3dq7A1 VAL 29 HG13 0.28 0.01 -0.30 -0.04 0.97 0.92 3dq7A1 VAL 29 HG23 0.37 -0.02 -0.32 -0.04 0.95 0.93 3dq7A1 SER 30 H 0.15 0.56 0.41 -0.55 8.46 9.03 3dq7A1 SER 30 HA 0.08 0.31 1.12 -0.75 4.49 5.25 3dq7A1 SER 30 HB2 0.05 -0.05 0.15 -0.04 3.95 4.05 3dq7A1 SER 30 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 3dq7A1 GLY 31 H 0.02 0.79 0.46 -0.55 8.43 9.14 3dq7A1 GLY 31 HA2 -0.25 0.32 1.23 -0.51 4.01 4.80 3dq7A1 GLY 31 HA3 -0.34 -0.03 0.31 -0.51 4.01 3.43 3dq7A1 GLU 32 H -0.32 0.54 0.43 -0.55 8.60 8.71 3dq7A1 GLU 32 HA -0.12 0.36 0.98 -0.75 4.29 4.75 3dq7A1 GLU 32 HB2 -0.12 -0.06 0.13 -0.04 2.09 2.00 3dq7A1 GLU 32 HB3 -0.09 0.04 0.16 -0.04 1.99 2.05 3dq7A1 GLU 32 HG2 -0.06 0.11 0.08 -0.04 2.34 2.43 3dq7A1 GLU 32 HG3 -0.08 -0.08 -0.26 -0.04 2.34 1.88 3dq7A1 GLY 33 H -0.12 0.59 0.39 -0.55 8.43 8.74 3dq7A1 GLY 33 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.67 3dq7A1 GLY 33 HA3 -0.17 0.29 0.93 -0.51 4.01 4.55 3dq7A1 GLU 34 H -0.16 0.64 0.44 -0.55 8.60 8.97 3dq7A1 GLU 34 HA -0.14 0.25 0.97 -0.75 4.29 4.62 3dq7A1 GLU 34 HB2 -0.06 0.04 -0.01 -0.04 2.09 2.02 3dq7A1 GLU 34 HB3 -0.07 -0.00 -0.26 -0.04 1.99 1.62 3dq7A1 GLU 34 HG2 -0.09 -0.04 0.04 -0.04 2.34 2.20 3dq7A1 GLU 34 HG3 -0.08 0.01 -0.26 -0.04 2.34 1.97 3dq7A1 GLY 35 H -0.22 0.62 0.40 -0.55 8.43 8.68 3dq7A1 GLY 35 HA2 -0.37 0.29 1.10 -0.51 4.01 4.52 3dq7A1 GLY 35 HA3 -1.33 0.03 0.36 -0.51 4.01 2.56 3dq7A1 ASP 36 H 0.00 0.76 0.19 -0.55 8.40 8.81 3dq7A1 ASP 36 HA 0.22 0.29 0.80 -0.75 4.63 5.19 3dq7A1 ASP 36 HB2 0.10 0.00 -0.14 -0.04 2.71 2.63 3dq7A1 ASP 36 HB3 0.20 -0.03 0.16 -0.04 2.70 2.98 3dq7A1 ALA 37 H 0.40 0.37 0.07 -0.55 8.40 8.70 3dq7A1 ALA 37 HA 0.21 0.21 0.39 -0.75 4.34 4.39 3dq7A1 ALA 37 HB3 0.17 0.10 0.08 -0.04 1.41 1.71 3dq7A1 THR 38 H 0.07 0.17 -0.26 -0.55 8.28 7.71 3dq7A1 THR 38 HA -0.16 0.07 0.43 -0.75 4.39 3.98 3dq7A1 THR 38 HB -0.50 -0.06 0.03 -0.04 4.32 3.74 3dq7A1 THR 38 HG23 -0.55 -0.02 0.02 -0.04 1.22 0.63 3dq7A1 TYR 39 H 0.08 0.35 -0.33 -0.55 8.29 7.84 3dq7A1 TYR 39 HA 0.08 0.18 0.82 -0.75 4.56 4.89 3dq7A1 TYR 39 HB2 0.12 0.01 0.03 -0.04 3.06 3.19 3dq7A1 TYR 39 HB3 0.13 -0.03 0.10 -0.04 2.98 3.15 3dq7A1 TYR 39 HD2 0.06 0.02 -0.05 -0.04 7.15 7.14 3dq7A1 TYR 39 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 3dq7A1 GLY 40 H 0.10 0.26 -0.14 -0.55 8.43 8.11 3dq7A1 GLY 40 HA2 0.08 0.28 0.41 -0.51 4.01 4.27 3dq7A1 GLY 40 HA3 0.10 0.02 0.51 -0.51 4.01 4.13 3dq7A1 LYS 41 H 0.13 0.36 -0.06 -0.55 8.42 8.29 3dq7A1 LYS 41 HA -0.35 0.28 0.56 -0.75 4.32 4.06 3dq7A1 LYS 41 HB2 0.21 0.05 -0.10 -0.04 1.87 1.98 3dq7A1 LYS 41 HB3 0.07 -0.10 0.07 -0.04 1.79 1.79 3dq7A1 LYS 41 HG2 -0.18 -0.04 -0.29 -0.04 1.46 0.90 3dq7A1 LYS 41 HG3 -0.61 0.06 -0.06 -0.04 1.46 0.81 3dq7A1 LYS 41 HD2 0.28 0.01 -0.06 -0.04 1.69 1.87 3dq7A1 LYS 41 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.64 3dq7A1 LYS 41 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 3dq7A1 LYS 41 HE3 -0.05 0.01 -0.11 -0.04 2.99 2.80 3dq7A1 LEU 42 H -0.35 0.66 0.41 -0.55 8.37 8.54 3dq7A1 LEU 42 HA -0.25 0.23 1.01 -0.75 4.35 4.59 3dq7A1 LEU 42 HB2 -0.12 -0.06 0.00 -0.04 1.64 1.42 3dq7A1 LEU 42 HB3 -0.13 0.00 -0.18 -0.04 1.64 1.29 3dq7A1 LEU 42 HG -0.31 0.06 -0.17 -0.04 1.64 1.18 3dq7A1 LEU 42 HD13 -0.03 -0.04 -0.41 -0.04 0.93 0.41 3dq7A1 LEU 42 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.62 3dq7A1 THR 43 H -0.19 0.65 0.30 -0.55 8.28 8.49 3dq7A1 THR 43 HA -0.13 0.28 1.10 -0.75 4.39 4.88 3dq7A1 THR 43 HB -0.12 -0.04 0.24 -0.04 4.32 4.36 3dq7A1 THR 43 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.04 3dq7A1 LEU 44 H -0.12 0.66 0.37 -0.55 8.37 8.74 3dq7A1 LEU 44 HA -0.25 0.26 1.01 -0.75 4.35 4.61 3dq7A1 LEU 44 HB2 -0.13 -0.03 -0.09 -0.04 1.64 1.35 3dq7A1 LEU 44 HB3 -0.79 -0.02 -0.18 -0.04 1.64 0.61 3dq7A1 LEU 44 HG -0.14 -0.05 -0.60 -0.04 1.64 0.81 3dq7A1 LEU 44 HD13 0.14 0.01 -0.28 -0.04 0.93 0.76 3dq7A1 LEU 44 HD23 -0.21 0.00 -0.34 -0.04 0.89 0.30 3dq7A1 LYS 45 H -0.43 0.64 0.37 -0.55 8.42 8.44 3dq7A1 LYS 45 HA -0.25 0.24 1.11 -0.75 4.32 4.68 3dq7A1 LYS 45 HB2 -0.15 -0.03 -0.02 -0.04 1.87 1.63 3dq7A1 LYS 45 HB3 -0.19 0.01 0.19 -0.04 1.79 1.76 3dq7A1 LYS 45 HG2 -0.11 0.03 -0.30 -0.04 1.46 1.04 3dq7A1 LYS 45 HG3 -0.04 -0.02 -0.07 -0.04 1.46 1.29 3dq7A1 LYS 45 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.45 3dq7A1 LYS 45 HD3 -0.12 0.00 -0.05 -0.04 1.68 1.47 3dq7A1 LYS 45 HE2 -0.14 0.02 -0.13 -0.04 2.99 2.70 3dq7A1 LYS 45 HE3 -0.27 -0.02 -0.08 -0.04 2.99 2.57 3dq7A1 PHE 46 H -0.15 0.69 0.39 -0.55 8.34 8.71 3dq7A1 PHE 46 HA -0.13 0.27 1.04 -0.75 4.62 5.04 3dq7A1 PHE 46 HB2 -0.37 -0.08 0.06 -0.04 3.15 2.72 3dq7A1 PHE 46 HB3 -0.12 -0.01 -0.16 -0.04 3.06 2.73 3dq7A1 PHE 46 HD2 -0.38 0.06 -0.23 -0.04 7.28 6.69 3dq7A1 PHE 46 HE2 -0.16 0.03 -0.21 -0.04 7.38 7.00 3dq7A1 PHE 46 HZ -0.03 0.08 -0.22 -0.04 7.32 7.12 3dq7A1 ILE 47 H 0.15 0.78 0.42 -0.55 8.25 9.04 3dq7A1 ILE 47 HA 0.23 0.22 0.93 -0.75 4.18 4.80 3dq7A1 ILE 47 HB 0.08 -0.03 0.13 -0.04 1.89 2.03 3dq7A1 ILE 47 HG12 0.02 0.04 -0.21 -0.04 1.49 1.29 3dq7A1 ILE 47 HG13 -0.01 -0.04 -0.34 -0.04 1.21 0.78 3dq7A1 ILE 47 HG23 0.10 0.00 -0.19 -0.04 0.93 0.80 3dq7A1 ILE 47 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 3dq7A1 CYS 48 H 0.49 0.73 0.33 -0.55 8.50 9.50 3dq7A1 CYS 48 HA 0.27 0.16 1.01 -0.75 4.58 5.27 3dq7A1 CYS 48 HB2 0.22 -0.04 0.07 -0.04 2.97 3.17 3dq7A1 CYS 48 HB3 0.25 0.12 0.28 -0.04 2.97 3.59 3dq7A1 THR 49 H 0.15 0.57 0.31 -0.55 8.28 8.76 3dq7A1 THR 49 HA 0.09 0.15 0.47 -0.75 4.39 4.34 3dq7A1 THR 49 HB 0.06 0.00 0.13 -0.04 4.32 4.47 3dq7A1 THR 49 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 3dq7A1 THR 50 H 0.11 0.10 -0.24 -0.55 8.28 7.70 3dq7A1 THR 50 HA 0.06 0.21 0.79 -0.75 4.39 4.69 3dq7A1 THR 50 HB 0.07 0.09 0.18 -0.04 4.32 4.62 3dq7A1 THR 50 HG23 0.06 0.00 -0.08 -0.04 1.22 1.17 3dq7A1 GLY 51 H 0.08 0.22 -0.20 -0.55 8.43 7.99 3dq7A1 GLY 51 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 3dq7A1 GLY 51 HA3 0.03 0.19 0.92 -0.51 4.01 4.64 3dq7A1 LYS 52 H 0.00 0.19 0.12 -0.55 8.42 8.18 3dq7A1 LYS 52 HA 0.01 0.06 0.64 -0.75 4.32 4.27 3dq7A1 LYS 52 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.86 3dq7A1 LYS 52 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 3dq7A1 LYS 52 HG2 -0.12 0.09 -0.23 -0.04 1.46 1.17 3dq7A1 LYS 52 HG3 -0.09 -0.02 0.02 -0.04 1.46 1.33 3dq7A1 LYS 52 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 3dq7A1 LYS 52 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 3dq7A1 LYS 52 HE2 -0.20 0.03 -0.05 -0.04 2.99 2.73 3dq7A1 LYS 52 HE3 -0.26 0.03 -0.02 -0.04 2.99 2.69 3dq7A1 LEU 53 H -0.10 0.10 0.15 -0.55 8.37 7.98 3dq7A1 LEU 53 HA -0.39 0.08 0.44 -0.75 4.35 3.72 3dq7A1 LEU 53 HB2 -0.62 -0.03 0.04 -0.04 1.64 0.99 3dq7A1 LEU 53 HB3 -0.68 0.04 0.08 -0.04 1.64 1.03 3dq7A1 LEU 53 HG -0.85 -0.12 -0.20 -0.04 1.64 0.43 3dq7A1 LEU 53 HD13 -0.66 -0.00 -0.16 -0.04 0.93 0.07 3dq7A1 LEU 53 HD23 -1.82 0.02 -0.22 -0.04 0.89 -1.18 3dq7A1 PRO 54 HA -0.14 0.16 0.23 -0.51 4.44 4.18 3dq7A1 PRO 54 HB2 -0.36 -0.01 0.03 -0.04 2.28 1.90 3dq7A1 PRO 54 HB3 -0.23 0.05 0.00 -0.04 2.02 1.79 3dq7A1 PRO 54 HG2 -0.75 -0.04 -0.15 -0.04 2.03 1.04 3dq7A1 PRO 54 HG3 -0.11 0.08 -0.18 -0.04 2.03 1.78 3dq7A1 PRO 54 HD2 -1.08 -0.02 0.07 -0.04 3.68 2.62 3dq7A1 PRO 54 HD3 -0.28 0.32 0.15 -0.04 3.65 3.81 3dq7A1 VAL 55 H -0.56 0.12 -0.41 -0.55 8.24 6.84 3dq7A1 VAL 55 HA -0.57 0.30 0.75 -0.75 4.13 3.85 3dq7A1 VAL 55 HB -0.36 -0.01 -0.04 -0.04 2.12 1.68 3dq7A1 VAL 55 HG13 -0.42 -0.02 -0.31 -0.04 0.97 0.18 3dq7A1 VAL 55 HG23 -0.51 -0.01 -0.35 -0.04 0.95 0.04 3dq7A1 PRO 56 HA 0.03 0.12 0.42 -0.51 4.44 4.51 3dq7A1 PRO 56 HB2 -0.09 -0.14 -0.02 -0.04 2.28 1.99 3dq7A1 PRO 56 HB3 0.04 0.13 0.04 -0.04 2.02 2.19 3dq7A1 PRO 56 HG2 -0.22 0.01 0.17 -0.04 2.03 1.94 3dq7A1 PRO 56 HG3 -0.26 0.09 0.13 -0.04 2.03 1.95 3dq7A1 PRO 56 HD2 -0.33 -0.02 0.14 -0.04 3.68 3.43 3dq7A1 PRO 56 HD3 -0.50 0.36 0.24 -0.04 3.65 3.70 3dq7A1 TRP 57 H 0.31 0.19 0.11 -0.55 7.97 8.03 3dq7A1 TRP 57 HA 0.07 0.04 0.22 -0.75 4.62 4.20 3dq7A1 TRP 57 HB2 0.32 0.04 0.11 -0.04 3.23 3.66 3dq7A1 TRP 57 HB3 0.22 -0.01 -0.05 -0.04 3.23 3.35 3dq7A1 TRP 57 HD1 0.04 0.01 0.06 -0.04 7.22 7.28 3dq7A1 TRP 57 HE1 -0.01 -0.07 -0.03 -0.04 10.20 10.05 3dq7A1 TRP 57 HE3 0.26 -0.04 -0.14 -0.04 7.59 7.63 3dq7A1 TRP 57 HZ2 0.09 0.05 -0.42 -0.04 7.44 7.11 3dq7A1 TRP 57 HZ3 0.24 -0.01 -0.24 -0.04 7.13 7.09 3dq7A1 TRP 57 HH2 0.16 -0.04 -0.39 -0.04 7.19 6.87 3dq7A1 PRO 58 HA 0.29 0.06 0.29 -0.51 4.44 4.57 3dq7A1 PRO 58 HB2 0.02 -0.02 -0.09 -0.04 2.28 2.15 3dq7A1 PRO 58 HB3 0.35 0.12 0.10 -0.04 2.02 2.54 3dq7A1 PRO 58 HG2 0.18 0.28 0.03 -0.04 2.03 2.48 3dq7A1 PRO 58 HG3 0.12 0.01 0.04 -0.04 2.03 2.16 3dq7A1 PRO 58 HD2 0.18 0.04 -0.16 -0.04 3.68 3.71 3dq7A1 PRO 58 HD3 0.46 0.05 0.06 -0.04 3.65 4.18 3dq7A1 THR 59 H 0.00 0.46 -0.51 -0.55 8.28 7.68 3dq7A1 THR 59 HA 0.11 0.06 0.33 -0.75 4.39 4.14 3dq7A1 THR 59 HB 0.12 -0.06 -0.00 -0.04 4.32 4.33 3dq7A1 THR 59 HG23 -0.33 -0.02 -0.06 -0.04 1.22 0.76 3dq7A1 LEU 60 H 0.09 0.59 -0.46 -0.55 8.37 8.05 3dq7A1 LEU 60 HA -0.09 0.11 0.63 -0.75 4.35 4.25 3dq7A1 LEU 60 HB2 -0.15 0.13 -0.11 -0.04 1.64 1.46 3dq7A1 LEU 60 HB3 -1.15 -0.05 -0.07 -0.04 1.64 0.33 3dq7A1 LEU 60 HG -0.14 0.04 -0.33 -0.04 1.64 1.17 3dq7A1 LEU 60 HD13 -0.19 -0.01 -0.24 -0.04 0.93 0.45 3dq7A1 LEU 60 HD23 -0.23 0.01 -0.26 -0.04 0.89 0.38 3dq7A1 VAL 61 H 0.14 0.38 -0.29 -0.55 8.24 7.93 3dq7A1 VAL 61 HA 0.04 0.04 0.15 -0.75 4.13 3.62 3dq7A1 VAL 61 HB -0.02 0.09 0.03 -0.04 2.12 2.18 3dq7A1 VAL 61 HG13 -0.50 0.00 -0.27 -0.04 0.97 0.16 3dq7A1 VAL 61 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.78 3dq7A1 THR 62 H 0.17 0.14 -0.31 -0.55 8.28 7.73 3dq7A1 THR 62 HA 0.01 0.12 0.19 -0.75 4.39 3.95 3dq7A1 THR 62 HB 0.23 0.03 -0.17 -0.04 4.32 4.37 3dq7A1 THR 62 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 3dq7A1 THR 63 H -0.01 0.07 -0.61 -0.55 8.28 7.18 3dq7A1 THR 63 HA 0.07 0.08 0.38 -0.75 4.39 4.17 3dq7A1 THR 63 HB -0.29 0.09 -0.07 -0.04 4.32 4.00 3dq7A1 THR 63 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.82 3dq7A1 PHE 64 H -0.20 0.48 -0.27 -0.55 8.34 7.79 3dq7A1 PHE 64 HA 0.04 0.06 0.19 -0.75 4.62 4.15 3dq7A1 PHE 64 HB2 -0.25 0.11 -0.08 -0.04 3.15 2.88 3dq7A1 PHE 64 HB3 -0.20 -0.05 -0.12 -0.04 3.06 2.65 3dq7A1 PHE 64 HD2 -0.34 0.02 -0.28 -0.04 7.28 6.64 3dq7A1 PHE 64 HE2 0.15 -0.04 -0.22 -0.04 7.38 7.23 3dq7A1 PHE 64 HZ 0.15 -0.05 -0.22 -0.04 7.32 7.16 3dq7A1 LEU 68 HA 0.20 -0.04 0.14 -0.75 4.35 3.90 3dq7A1 LEU 68 HB2 0.21 -0.01 -0.29 -0.04 1.64 1.52 3dq7A1 LEU 68 HB3 0.46 -0.07 -0.06 -0.04 1.64 1.92 3dq7A1 LEU 68 HG 0.20 0.18 1.34 -0.04 1.64 3.32 3dq7A1 LEU 68 HD13 0.13 -0.02 -0.27 -0.04 0.93 0.72 3dq7A1 LEU 68 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.93 3dq7A1 MET 69 H 0.04 0.19 0.00 -0.55 8.47 8.16 3dq7A1 MET 69 HA -0.13 0.09 0.04 -0.75 4.52 3.76 3dq7A1 MET 69 HB2 -1.09 0.00 -0.01 -0.04 2.15 1.01 3dq7A1 MET 69 HB3 -1.37 -0.04 -0.01 -0.04 2.03 0.57 3dq7A1 MET 69 HG2 0.00 0.01 -0.14 -0.04 2.63 2.46 3dq7A1 MET 69 HG3 -0.05 0.13 -0.07 -0.04 2.56 2.52 3dq7A1 MET 69 HE3 -0.05 0.01 -0.16 -0.04 2.10 1.86 3dq7A1 CYS 70 H 0.02 0.10 -0.47 -0.55 8.50 7.61 3dq7A1 CYS 70 HA -0.13 -0.01 0.33 -0.75 4.58 4.01 3dq7A1 CYS 70 HB2 -0.81 0.06 -0.13 -0.04 2.97 2.05 3dq7A1 CYS 70 HB3 0.07 0.00 -0.21 -0.04 2.97 2.79 3dq7A1 PHE 71 H 0.06 0.57 -0.35 -0.55 8.34 8.06 3dq7A1 PHE 71 HA -0.06 0.15 0.73 -0.75 4.62 4.68 3dq7A1 PHE 71 HB2 0.00 0.18 -0.11 -0.04 3.15 3.17 3dq7A1 PHE 71 HB3 0.02 -0.07 -0.12 -0.04 3.06 2.85 3dq7A1 PHE 71 HD2 0.12 -0.00 -0.14 -0.04 7.28 7.21 3dq7A1 PHE 71 HE2 0.17 0.05 -0.11 -0.04 7.38 7.45 3dq7A1 PHE 71 HZ 0.10 0.04 -0.10 -0.04 7.32 7.33 3dq7A1 ALA 72 H -0.02 0.35 -0.38 -0.55 8.40 7.80 3dq7A1 ALA 72 HA -0.05 0.12 0.42 -0.75 4.34 4.08 3dq7A1 ALA 72 HB3 0.00 -0.04 -0.14 -0.04 1.41 1.20 3dq7A1 ARG 73 H -0.04 0.64 0.37 -0.55 8.46 8.87 3dq7A1 ARG 73 HA 0.04 0.27 0.88 -0.75 4.34 4.77 3dq7A1 ARG 73 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 3dq7A1 ARG 73 HB3 -0.03 -0.10 0.26 -0.04 1.80 1.89 3dq7A1 ARG 73 HG2 -0.03 -0.14 -0.35 -0.04 1.67 1.11 3dq7A1 ARG 73 HG3 -0.03 0.12 -0.00 -0.04 1.67 1.72 3dq7A1 ARG 73 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.14 3dq7A1 ARG 73 HD3 -0.00 0.05 0.00 -0.04 3.22 3.22 3dq7A1 TYR 74 H 0.19 0.29 0.04 -0.55 8.29 8.26 3dq7A1 TYR 74 HA -0.08 0.09 0.81 -0.75 4.56 4.63 3dq7A1 TYR 74 HB2 -0.06 0.02 0.05 -0.04 3.06 3.04 3dq7A1 TYR 74 HB3 -0.09 0.01 -0.26 -0.04 2.98 2.61 3dq7A1 TYR 74 HD2 -0.07 0.14 -0.21 -0.04 7.15 6.96 3dq7A1 TYR 74 HE2 -0.09 0.05 -0.18 -0.04 6.85 6.59 3dq7A1 PRO 75 HA -0.01 0.10 0.47 -0.51 4.44 4.48 3dq7A1 PRO 75 HB2 -0.29 -0.12 0.00 -0.04 2.28 1.83 3dq7A1 PRO 75 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 3dq7A1 PRO 75 HG2 -0.11 0.05 0.10 -0.04 2.03 2.02 3dq7A1 PRO 75 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 3dq7A1 PRO 75 HD2 -0.23 0.03 0.15 -0.04 3.68 3.58 3dq7A1 PRO 75 HD3 -0.19 0.37 0.23 -0.04 3.65 4.02 3dq7A1 ASP 76 H 0.03 0.17 0.17 -0.55 8.40 8.22 3dq7A1 ASP 76 HA 0.01 0.14 0.37 -0.75 4.63 4.39 3dq7A1 ASP 76 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 3dq7A1 ASP 76 HB3 0.06 -0.05 0.14 -0.04 2.70 2.82 3dq7A1 HIS 77 H 0.14 0.08 -0.23 -0.55 8.41 7.84 3dq7A1 HIS 77 HA 0.02 0.09 0.29 -0.75 4.63 4.28 3dq7A1 HIS 77 HB2 0.01 0.04 0.10 -0.04 3.26 3.38 3dq7A1 HIS 77 HB3 0.01 -0.05 0.07 -0.04 3.20 3.19 3dq7A1 HIS 77 HD2 -0.01 0.02 -0.16 -0.04 6.97 6.77 3dq7A1 HIS 77 HE1 -0.04 -0.01 0.03 -0.04 7.75 7.68 3dq7A1 MET 78 H -0.22 0.62 -0.67 -0.55 8.47 7.65 3dq7A1 MET 78 HA 0.03 0.22 0.77 -0.75 4.52 4.78 3dq7A1 MET 78 HB2 -0.19 0.09 -0.06 -0.04 2.15 1.95 3dq7A1 MET 78 HB3 -0.00 -0.04 0.04 -0.04 2.03 1.99 3dq7A1 MET 78 HG2 -0.26 0.03 -0.13 -0.04 2.63 2.22 3dq7A1 MET 78 HG3 -1.13 -0.07 -0.23 -0.04 2.56 1.09 3dq7A1 MET 78 HE3 -0.27 0.04 -0.09 -0.04 2.10 1.75 3dq7A1 LYS 79 H -0.01 0.44 -0.14 -0.55 8.42 8.15 3dq7A1 LYS 79 HA -0.04 0.07 0.11 -0.75 4.32 3.70 3dq7A1 LYS 79 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 3dq7A1 LYS 79 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 3dq7A1 LYS 79 HG2 -0.01 0.26 0.16 -0.04 1.46 1.83 3dq7A1 LYS 79 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 3dq7A1 LYS 79 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 3dq7A1 LYS 79 HD3 0.04 0.13 -0.28 -0.04 1.68 1.53 3dq7A1 LYS 79 HE2 0.00 -0.14 -0.07 -0.04 2.99 2.75 3dq7A1 LYS 79 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3dq7A1 GLN 80 H -0.08 0.14 -0.26 -0.55 8.47 7.72 3dq7A1 GLN 80 HA -0.19 0.08 0.47 -0.75 4.36 3.97 3dq7A1 GLN 80 HB2 -0.31 0.04 -0.02 -0.04 2.15 1.82 3dq7A1 GLN 80 HB3 -0.29 0.01 0.07 -0.04 2.02 1.77 3dq7A1 GLN 80 HG2 -0.10 -0.02 -0.04 -0.04 2.40 2.20 3dq7A1 GLN 80 HG3 -0.06 0.02 -0.00 -0.04 2.39 2.31 3dq7A1 GLN 80 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.89 3dq7A1 GLN 80 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3dq7A1 HIS 81 H -0.14 0.51 -0.55 -0.55 8.41 7.68 3dq7A1 HIS 81 HA -0.08 0.14 0.52 -0.75 4.63 4.46 3dq7A1 HIS 81 HB2 -0.20 0.13 0.02 -0.04 3.26 3.18 3dq7A1 HIS 81 HB3 -0.27 0.01 0.10 -0.04 3.20 3.00 3dq7A1 HIS 81 HD2 -0.08 0.03 -0.08 -0.04 6.97 6.80 3dq7A1 HIS 81 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 3dq7A1 ASP 82 H -0.31 0.37 -0.31 -0.55 8.40 7.60 3dq7A1 ASP 82 HA -0.86 0.06 0.38 -0.75 4.63 3.46 3dq7A1 ASP 82 HB2 -1.14 0.04 0.01 -0.04 2.71 1.58 3dq7A1 ASP 82 HB3 -0.41 0.08 0.15 -0.04 2.70 2.47 3dq7A1 PHE 83 H -0.12 0.35 0.08 -0.55 8.34 8.09 3dq7A1 PHE 83 HA -0.22 0.09 0.42 -0.75 4.62 4.15 3dq7A1 PHE 83 HB2 -0.27 0.28 0.09 -0.04 3.15 3.21 3dq7A1 PHE 83 HB3 -0.72 -0.08 0.07 -0.04 3.06 2.29 3dq7A1 PHE 83 HD2 -0.68 0.02 -0.21 -0.04 7.28 6.38 3dq7A1 PHE 83 HE2 -0.25 0.08 -0.12 -0.04 7.38 7.06 3dq7A1 PHE 83 HZ -0.02 -0.02 -0.24 -0.04 7.32 7.00 3dq7A1 PHE 84 H -0.29 0.11 -0.23 -0.55 8.34 7.37 3dq7A1 PHE 84 HA -0.36 0.07 0.06 -0.75 4.62 3.63 3dq7A1 PHE 84 HB2 -0.08 0.08 -0.16 -0.04 3.15 2.94 3dq7A1 PHE 84 HB3 0.04 -0.06 -0.24 -0.04 3.06 2.76 3dq7A1 PHE 84 HD2 -0.25 0.03 -0.13 -0.04 7.28 6.90 3dq7A1 PHE 84 HE2 0.11 0.04 -0.11 -0.04 7.38 7.37 3dq7A1 PHE 84 HZ 0.06 0.02 -0.12 -0.04 7.32 7.23 3dq7A1 LYS 85 H -0.12 0.10 -0.24 -0.55 8.42 7.61 3dq7A1 LYS 85 HA -0.08 0.11 0.36 -0.75 4.32 3.95 3dq7A1 LYS 85 HB2 -0.16 0.01 -0.03 -0.04 1.87 1.65 3dq7A1 LYS 85 HB3 -0.02 0.03 -0.23 -0.04 1.79 1.52 3dq7A1 LYS 85 HG2 -1.24 0.05 -0.01 -0.04 1.46 0.22 3dq7A1 LYS 85 HG3 -0.39 -0.10 0.01 -0.04 1.46 0.95 3dq7A1 LYS 85 HD2 -0.17 -0.07 -0.03 -0.04 1.69 1.38 3dq7A1 LYS 85 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.43 3dq7A1 LYS 85 HE2 -0.09 -0.06 -0.02 -0.04 2.99 2.78 3dq7A1 LYS 85 HE3 -0.60 0.17 0.08 -0.04 2.99 2.60 3dq7A1 SER 86 H -0.21 0.25 -0.46 -0.55 8.46 7.49 3dq7A1 SER 86 HA -0.08 -0.02 0.14 -0.75 4.49 3.79 3dq7A1 SER 86 HB2 -0.10 -0.03 0.07 -0.04 3.95 3.84 3dq7A1 SER 86 HB3 -0.15 0.13 0.10 -0.04 3.93 3.97 3dq7A1 ALA 87 H -0.30 0.32 -0.33 -0.55 8.40 7.55 3dq7A1 ALA 87 HA -0.10 0.12 0.61 -0.75 4.34 4.22 3dq7A1 ALA 87 HB3 -0.21 0.04 -0.02 -0.04 1.41 1.18 3dq7A1 MET 88 H 0.05 0.51 -0.32 -0.55 8.47 8.15 3dq7A1 MET 88 HA 0.12 -0.11 0.61 -0.75 4.52 4.39 3dq7A1 MET 88 HB2 0.29 0.19 0.16 -0.04 2.15 2.75 3dq7A1 MET 88 HB3 0.38 -0.04 0.07 -0.04 2.03 2.40 3dq7A1 MET 88 HG2 0.19 0.15 -0.00 -0.04 2.63 2.92 3dq7A1 MET 88 HG3 0.51 -0.02 -0.03 -0.04 2.56 2.99 3dq7A1 MET 88 HE3 -0.10 0.06 -0.18 -0.04 2.10 1.83 3dq7A1 PRO 89 HA 0.29 0.05 0.40 -0.51 4.44 4.67 3dq7A1 PRO 89 HB2 0.05 0.03 0.08 -0.04 2.28 2.41 3dq7A1 PRO 89 HB3 -0.16 0.07 0.11 -0.04 2.02 2.00 3dq7A1 PRO 89 HG2 -0.00 0.00 0.05 -0.04 2.03 2.03 3dq7A1 PRO 89 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 3dq7A1 PRO 89 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 3dq7A1 PRO 89 HD3 -0.04 0.13 0.30 -0.04 3.65 4.01 3dq7A1 GLU 90 H 0.04 0.22 0.08 -0.55 8.60 8.39 3dq7A1 GLU 90 HA 0.04 0.07 0.49 -0.75 4.29 4.14 3dq7A1 GLU 90 HB2 0.03 0.10 0.21 -0.04 2.09 2.38 3dq7A1 GLU 90 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 3dq7A1 GLU 90 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 3dq7A1 GLU 90 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 3dq7A1 GLY 91 H 0.05 0.67 0.20 -0.55 8.43 8.80 3dq7A1 GLY 91 HA2 -0.05 -0.03 0.19 -0.51 4.01 3.61 3dq7A1 GLY 91 HA3 -0.06 0.27 0.56 -0.51 4.01 4.28 3dq7A1 TYR 92 H -0.36 0.58 0.39 -0.55 8.29 8.36 3dq7A1 TYR 92 HA 0.09 0.11 1.05 -0.75 4.56 5.07 3dq7A1 TYR 92 HB2 0.25 0.08 -0.08 -0.04 3.06 3.27 3dq7A1 TYR 92 HB3 0.09 0.01 -0.24 -0.04 2.98 2.79 3dq7A1 TYR 92 HD2 0.08 0.08 -0.41 -0.04 7.15 6.85 3dq7A1 TYR 92 HE2 0.16 0.02 -0.13 -0.04 6.85 6.86 3dq7A1 VAL 93 H 0.25 0.68 0.35 -0.55 8.24 8.98 3dq7A1 VAL 93 HA 0.15 0.31 1.15 -0.75 4.13 4.99 3dq7A1 VAL 93 HB 0.14 -0.04 0.20 -0.04 2.12 2.38 3dq7A1 VAL 93 HG13 0.10 -0.00 -0.05 -0.04 0.97 0.97 3dq7A1 VAL 93 HG23 0.09 0.00 -0.01 -0.04 0.95 1.00 3dq7A1 GLN 94 H 0.20 0.62 0.29 -0.55 8.47 9.04 3dq7A1 GLN 94 HA 0.22 0.25 0.94 -0.75 4.36 5.02 3dq7A1 GLN 94 HB2 0.44 -0.03 -0.04 -0.04 2.15 2.49 3dq7A1 GLN 94 HB3 0.24 -0.02 0.11 -0.04 2.02 2.30 3dq7A1 GLN 94 HG2 0.18 -0.03 -0.25 -0.04 2.40 2.25 3dq7A1 GLN 94 HG3 0.20 0.03 -0.06 -0.04 2.39 2.52 3dq7A1 GLN 94 HE21 0.16 0.06 -0.14 -0.04 6.97 7.01 3dq7A1 GLN 94 HE22 0.17 -0.01 -0.17 -0.04 7.69 7.64 3dq7A1 GLU 95 H 0.12 0.72 0.36 -0.55 8.60 9.26 3dq7A1 GLU 95 HA 0.07 0.29 1.10 -0.75 4.29 5.01 3dq7A1 GLU 95 HB2 0.07 -0.01 0.17 -0.04 2.09 2.28 3dq7A1 GLU 95 HB3 0.05 -0.01 0.07 -0.04 1.99 2.07 3dq7A1 GLU 95 HG2 0.05 0.04 0.18 -0.04 2.34 2.57 3dq7A1 GLU 95 HG3 0.08 -0.06 -0.20 -0.04 2.34 2.12 3dq7A1 ARG 96 H 0.04 0.56 0.40 -0.55 8.46 8.91 3dq7A1 ARG 96 HA 0.05 0.38 1.07 -0.75 4.34 5.08 3dq7A1 ARG 96 HB2 0.03 -0.10 -0.09 -0.04 1.90 1.69 3dq7A1 ARG 96 HB3 -0.04 -0.00 -0.20 -0.04 1.80 1.51 3dq7A1 ARG 96 HG2 0.10 0.09 -0.11 -0.04 1.67 1.71 3dq7A1 ARG 96 HG3 0.12 -0.02 -0.41 -0.04 1.67 1.32 3dq7A1 ARG 96 HD2 0.15 -0.05 -0.27 -0.04 3.22 3.01 3dq7A1 ARG 96 HD3 0.08 -0.03 -0.26 -0.04 3.22 2.97 3dq7A1 THR 97 H -0.01 0.49 0.40 -0.55 8.28 8.62 3dq7A1 THR 97 HA -0.18 0.29 0.90 -0.75 4.39 4.64 3dq7A1 THR 97 HB -0.26 -0.05 0.19 -0.04 4.32 4.16 3dq7A1 THR 97 HG23 -0.90 -0.01 -0.07 -0.04 1.22 0.20 3dq7A1 ILE 98 H -0.29 0.78 0.28 -0.55 8.25 8.48 3dq7A1 ILE 98 HA -0.47 0.32 0.97 -0.75 4.18 4.24 3dq7A1 ILE 98 HB -0.26 -0.11 0.11 -0.04 1.89 1.59 3dq7A1 ILE 98 HG12 -0.98 0.04 -0.20 -0.04 1.49 0.30 3dq7A1 ILE 98 HG13 -0.25 -0.05 -0.40 -0.04 1.21 0.47 3dq7A1 ILE 98 HG23 -1.05 0.00 -0.30 -0.04 0.93 -0.46 3dq7A1 ILE 98 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.64 3dq7A1 PHE 99 H -0.09 0.78 0.27 -0.55 8.34 8.75 3dq7A1 PHE 99 HA -0.13 0.15 0.86 -0.75 4.62 4.75 3dq7A1 PHE 99 HB2 -0.08 -0.04 0.24 -0.04 3.15 3.22 3dq7A1 PHE 99 HB3 -0.09 0.02 -0.01 -0.04 3.06 2.94 3dq7A1 PHE 99 HD2 -0.02 0.10 -0.00 -0.04 7.28 7.32 3dq7A1 PHE 99 HE2 -0.25 0.00 -0.03 -0.04 7.38 7.06 3dq7A1 PHE 99 HZ -0.20 0.00 -0.03 -0.04 7.32 7.05 3dq7A1 PHE 100 H 0.08 0.60 0.28 -0.55 8.34 8.75 3dq7A1 PHE 100 HA 0.01 0.21 0.81 -0.75 4.62 4.88 3dq7A1 PHE 100 HB2 -0.09 0.07 0.04 -0.04 3.15 3.13 3dq7A1 PHE 100 HB3 0.01 -0.04 -0.06 -0.04 3.06 2.93 3dq7A1 PHE 100 HD2 -0.04 0.09 -0.15 -0.04 7.28 7.14 3dq7A1 PHE 100 HE2 -0.61 -0.01 -0.13 -0.04 7.38 6.59 3dq7A1 PHE 100 HZ -0.35 0.13 -0.08 -0.04 7.32 6.98 3dq7A1 LYS 101 H 0.08 0.53 0.27 -0.55 8.42 8.74 3dq7A1 LYS 101 HA 0.03 -0.01 0.28 -0.75 4.32 3.87 3dq7A1 LYS 101 HB2 0.03 0.02 0.15 -0.04 1.87 2.02 3dq7A1 LYS 101 HB3 0.05 -0.08 0.21 -0.04 1.79 1.93 3dq7A1 LYS 101 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 3dq7A1 LYS 101 HG3 0.02 0.03 -0.12 -0.04 1.46 1.35 3dq7A1 LYS 101 HD2 -0.00 -0.08 0.10 -0.04 1.69 1.66 3dq7A1 LYS 101 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 3dq7A1 LYS 101 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 3dq7A1 LYS 101 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 3dq7A1 ASP 102 H 0.01 0.10 0.21 -0.55 8.40 8.17 3dq7A1 ASP 102 HA -0.00 0.00 0.43 -0.75 4.63 4.30 3dq7A1 ASP 102 HB2 0.02 0.20 0.10 -0.04 2.71 2.99 3dq7A1 ASP 102 HB3 0.01 -0.04 0.30 -0.04 2.70 2.92 3dq7A1 ASP 103 H 0.01 0.58 -0.07 -0.55 8.40 8.36 3dq7A1 ASP 103 HA -0.07 0.05 0.62 -0.75 4.63 4.47 3dq7A1 ASP 103 HB2 0.03 0.10 -0.41 -0.04 2.71 2.39 3dq7A1 ASP 103 HB3 0.04 0.06 -0.03 -0.04 2.70 2.73 3dq7A1 GLY 104 H -0.68 -0.14 0.12 -0.55 8.43 7.19 3dq7A1 GLY 104 HA2 -0.45 0.13 0.40 -0.51 4.01 3.58 3dq7A1 GLY 104 HA3 -1.66 -0.06 0.13 -0.51 4.01 1.90 3dq7A1 ASN 105 H -0.33 0.45 0.39 -0.55 8.53 8.49 3dq7A1 ASN 105 HA 0.03 0.25 1.13 -0.75 4.76 5.41 3dq7A1 ASN 105 HB2 -0.39 0.09 0.07 -0.04 2.88 2.61 3dq7A1 ASN 105 HB3 -0.08 -0.01 -0.00 -0.04 2.79 2.66 3dq7A1 ASN 105 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 3dq7A1 ASN 105 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 3dq7A1 TYR 106 H 0.11 0.49 0.36 -0.55 8.29 8.69 3dq7A1 TYR 106 HA 0.14 0.22 1.09 -0.75 4.56 5.25 3dq7A1 TYR 106 HB2 0.05 -0.05 0.05 -0.04 3.06 3.07 3dq7A1 TYR 106 HB3 0.04 0.05 -0.16 -0.04 2.98 2.87 3dq7A1 TYR 106 HD2 0.20 0.03 -0.14 -0.04 7.15 7.20 3dq7A1 TYR 106 HE2 -0.30 0.07 -0.21 -0.04 6.85 6.36 3dq7A1 LYS 107 H 0.08 0.79 0.41 -0.55 8.42 9.15 3dq7A1 LYS 107 HA -0.03 0.30 1.15 -0.75 4.32 5.00 3dq7A1 LYS 107 HB2 0.00 -0.04 0.21 -0.04 1.87 2.00 3dq7A1 LYS 107 HB3 -0.01 0.06 0.10 -0.04 1.79 1.89 3dq7A1 LYS 107 HG2 -0.09 0.04 0.09 -0.04 1.46 1.46 3dq7A1 LYS 107 HG3 -0.04 -0.09 -0.30 -0.04 1.46 0.98 3dq7A1 LYS 107 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3dq7A1 LYS 107 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 3dq7A1 LYS 107 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 3dq7A1 LYS 107 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.82 3dq7A1 THR 108 H 0.00 0.68 0.40 -0.55 8.28 8.82 3dq7A1 THR 108 HA -0.01 0.37 1.34 -0.75 4.39 5.34 3dq7A1 THR 108 HB 0.01 0.09 -0.01 -0.04 4.32 4.37 3dq7A1 THR 108 HG23 -0.01 -0.04 -0.26 -0.04 1.22 0.87 3dq7A1 ARG 109 H 0.01 0.59 0.41 -0.55 8.46 8.92 3dq7A1 ARG 109 HA 0.06 0.22 0.81 -0.75 4.34 4.67 3dq7A1 ARG 109 HB2 0.03 -0.02 0.05 -0.04 1.90 1.92 3dq7A1 ARG 109 HB3 0.02 -0.06 0.19 -0.04 1.80 1.91 3dq7A1 ARG 109 HG2 0.05 0.07 -0.16 -0.04 1.67 1.59 3dq7A1 ARG 109 HG3 0.05 0.01 0.08 -0.04 1.67 1.78 3dq7A1 ARG 109 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 3dq7A1 ARG 109 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.14 3dq7A1 ALA 110 H 0.09 0.65 0.36 -0.55 8.40 8.95 3dq7A1 ALA 110 HA 0.06 0.37 1.13 -0.75 4.34 5.14 3dq7A1 ALA 110 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.43 3dq7A1 GLU 111 H 0.04 0.53 0.37 -0.55 8.60 9.00 3dq7A1 GLU 111 HA 0.03 0.29 1.05 -0.75 4.29 4.91 3dq7A1 GLU 111 HB2 0.01 -0.07 0.18 -0.04 2.09 2.18 3dq7A1 GLU 111 HB3 0.00 0.07 0.01 -0.04 1.99 2.02 3dq7A1 GLU 111 HG2 0.05 0.07 -0.01 -0.04 2.34 2.40 3dq7A1 GLU 111 HG3 0.03 -0.04 -0.09 -0.04 2.34 2.21 3dq7A1 VAL 112 H -0.17 0.77 0.29 -0.55 8.24 8.58 3dq7A1 VAL 112 HA -0.11 0.44 1.11 -0.75 4.13 4.82 3dq7A1 VAL 112 HB -0.96 -0.09 0.21 -0.04 2.12 1.24 3dq7A1 VAL 112 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.65 3dq7A1 VAL 112 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 3dq7A1 LYS 113 H -0.12 0.63 0.33 -0.55 8.42 8.71 3dq7A1 LYS 113 HA -0.08 0.00 0.34 -0.75 4.32 3.83 3dq7A1 LYS 113 HB2 0.01 0.19 0.05 -0.04 1.87 2.09 3dq7A1 LYS 113 HB3 -0.05 0.02 -0.21 -0.04 1.79 1.50 3dq7A1 LYS 113 HG2 -0.02 -0.08 -0.17 -0.04 1.46 1.15 3dq7A1 LYS 113 HG3 0.00 0.06 -0.42 -0.04 1.46 1.06 3dq7A1 LYS 113 HD2 0.02 0.01 -0.01 -0.04 1.69 1.68 3dq7A1 LYS 113 HD3 0.01 0.16 0.01 -0.04 1.68 1.82 3dq7A1 LYS 113 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 3dq7A1 LYS 113 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.84 3dq7A1 PHE 114 H 0.20 0.38 0.22 -0.55 8.34 8.58 3dq7A1 PHE 114 HA -0.01 0.20 1.00 -0.75 4.62 5.05 3dq7A1 PHE 114 HB2 -0.04 -0.04 0.20 -0.04 3.15 3.23 3dq7A1 PHE 114 HB3 -0.04 0.17 -0.03 -0.04 3.06 3.12 3dq7A1 PHE 114 HD2 -0.05 -0.01 -0.21 -0.04 7.28 6.96 3dq7A1 PHE 114 HE2 -0.23 0.05 -0.07 -0.04 7.38 7.09 3dq7A1 PHE 114 HZ -0.93 0.07 -0.09 -0.04 7.32 6.33 3dq7A1 GLU 115 H 0.09 0.78 0.19 -0.55 8.60 9.11 3dq7A1 GLU 115 HA 0.06 0.12 0.62 -0.75 4.29 4.33 3dq7A1 GLU 115 HB2 0.03 -0.01 0.19 -0.04 2.09 2.26 3dq7A1 GLU 115 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 3dq7A1 GLU 115 HG2 0.02 0.07 -0.26 -0.04 2.34 2.13 3dq7A1 GLU 115 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 3dq7A1 GLY 116 H 0.05 0.15 -0.03 -0.55 8.43 8.06 3dq7A1 GLY 116 HA2 0.01 0.03 0.30 -0.51 4.01 3.85 3dq7A1 GLY 116 HA3 0.03 -0.00 0.58 -0.51 4.01 4.11 3dq7A1 ASP 117 H 0.04 0.08 0.22 -0.55 8.40 8.20 3dq7A1 ASP 117 HA 0.04 0.17 0.59 -0.75 4.63 4.67 3dq7A1 ASP 117 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 3dq7A1 ASP 117 HB3 0.04 0.05 0.19 -0.04 2.70 2.93 3dq7A1 THR 118 H 0.12 0.37 -0.24 -0.55 8.28 7.98 3dq7A1 THR 118 HA 0.08 0.25 0.54 -0.75 4.39 4.51 3dq7A1 THR 118 HB 0.04 0.03 0.11 -0.04 4.32 4.46 3dq7A1 THR 118 HG23 0.01 -0.00 -0.29 -0.04 1.22 0.90 3dq7A1 LEU 119 H -0.02 0.70 0.34 -0.55 8.37 8.85 3dq7A1 LEU 119 HA -0.54 0.12 0.80 -0.75 4.35 3.98 3dq7A1 LEU 119 HB2 -0.48 0.04 0.03 -0.04 1.64 1.19 3dq7A1 LEU 119 HB3 0.08 -0.02 0.12 -0.04 1.64 1.78 3dq7A1 LEU 119 HG -0.05 -0.02 -0.14 -0.04 1.64 1.39 3dq7A1 LEU 119 HD13 0.11 -0.00 -0.32 -0.04 0.93 0.67 3dq7A1 LEU 119 HD23 -0.69 0.02 -0.22 -0.04 0.89 -0.05 3dq7A1 VAL 120 H -0.14 0.76 0.36 -0.55 8.24 8.68 3dq7A1 VAL 120 HA -0.00 0.25 0.92 -0.75 4.13 4.54 3dq7A1 VAL 120 HB -0.02 0.07 0.09 -0.04 2.12 2.22 3dq7A1 VAL 120 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3dq7A1 VAL 120 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.77 3dq7A1 ASN 121 H 0.04 0.63 0.33 -0.55 8.53 8.99 3dq7A1 ASN 121 HA 0.03 0.23 0.99 -0.75 4.76 5.26 3dq7A1 ASN 121 HB2 0.10 -0.02 -0.04 -0.04 2.88 2.88 3dq7A1 ASN 121 HB3 0.13 -0.07 0.25 -0.04 2.79 3.06 3dq7A1 ASN 121 HD21 0.18 0.17 -0.11 -0.04 7.03 7.23 3dq7A1 ASN 121 HD22 0.21 0.19 -0.00 -0.04 7.74 8.10 3dq7A1 ARG 122 H 0.03 0.63 0.27 -0.55 8.46 8.84 3dq7A1 ARG 122 HA 0.05 0.12 0.87 -0.75 4.34 4.63 3dq7A1 ARG 122 HB2 0.02 0.04 0.26 -0.04 1.90 2.18 3dq7A1 ARG 122 HB3 0.03 -0.01 0.08 -0.04 1.80 1.85 3dq7A1 ARG 122 HG2 0.03 -0.01 0.04 -0.04 1.67 1.69 3dq7A1 ARG 122 HG3 0.02 0.00 -0.07 -0.04 1.67 1.58 3dq7A1 ARG 122 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 3dq7A1 ARG 122 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 3dq7A1 ILE 123 H 0.06 0.75 0.48 -0.55 8.25 9.00 3dq7A1 ILE 123 HA 0.04 0.29 1.26 -0.75 4.18 5.02 3dq7A1 ILE 123 HB 0.08 -0.12 -0.00 -0.04 1.89 1.81 3dq7A1 ILE 123 HG12 0.10 0.05 -0.27 -0.04 1.49 1.34 3dq7A1 ILE 123 HG13 0.11 -0.14 -0.64 -0.04 1.21 0.50 3dq7A1 ILE 123 HG23 0.02 -0.02 -0.32 -0.04 0.93 0.57 3dq7A1 ILE 123 HD13 0.22 -0.00 -0.28 -0.04 0.88 0.78 3dq7A1 GLU 124 H 0.01 0.71 0.43 -0.55 8.60 9.19 3dq7A1 GLU 124 HA -0.06 0.24 1.05 -0.75 4.29 4.76 3dq7A1 GLU 124 HB2 -0.01 -0.04 0.22 -0.04 2.09 2.21 3dq7A1 GLU 124 HB3 -0.04 0.00 0.08 -0.04 1.99 1.99 3dq7A1 GLU 124 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 3dq7A1 GLU 124 HG3 -0.00 -0.01 -0.14 -0.04 2.34 2.14 3dq7A1 LEU 125 H -0.14 0.69 0.44 -0.55 8.37 8.82 3dq7A1 LEU 125 HA -0.08 0.31 1.08 -0.75 4.35 4.90 3dq7A1 LEU 125 HB2 -0.15 0.02 -0.18 -0.04 1.64 1.28 3dq7A1 LEU 125 HB3 -0.26 -0.06 -0.01 -0.04 1.64 1.28 3dq7A1 LEU 125 HG -0.22 0.06 -0.13 -0.04 1.64 1.31 3dq7A1 LEU 125 HD13 -0.51 -0.00 -0.20 -0.04 0.93 0.18 3dq7A1 LEU 125 HD23 -0.42 -0.03 -0.40 -0.04 0.89 0.00 3dq7A1 LYS 126 H -0.04 0.70 0.38 -0.55 8.42 8.91 3dq7A1 LYS 126 HA -0.04 0.22 0.96 -0.75 4.32 4.71 3dq7A1 LYS 126 HB2 -0.00 0.04 0.21 -0.04 1.87 2.08 3dq7A1 LYS 126 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 3dq7A1 LYS 126 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 3dq7A1 LYS 126 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.37 3dq7A1 LYS 126 HD2 -0.05 0.04 0.19 -0.04 1.69 1.83 3dq7A1 LYS 126 HD3 -0.07 0.07 -0.37 -0.04 1.68 1.27 3dq7A1 LYS 126 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3dq7A1 LYS 126 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.84 3dq7A1 GLY 127 H 0.06 0.76 0.54 -0.55 8.43 9.25 3dq7A1 GLY 127 HA2 0.37 0.46 1.35 -0.51 4.01 5.69 3dq7A1 GLY 127 HA3 0.43 -0.06 0.40 -0.51 4.01 4.27 3dq7A1 ILE 128 H 0.30 0.62 0.44 -0.55 8.25 9.06 3dq7A1 ILE 128 HA 0.15 0.05 0.92 -0.75 4.18 4.55 3dq7A1 ILE 128 HB 0.03 0.01 0.04 -0.04 1.89 1.93 3dq7A1 ILE 128 HG12 0.03 0.06 0.08 -0.04 1.49 1.63 3dq7A1 ILE 128 HG13 -0.02 -0.01 -0.19 -0.04 1.21 0.95 3dq7A1 ILE 128 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 3dq7A1 ILE 128 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 3dq7A1 ASP 129 H 0.05 0.17 0.21 -0.55 8.40 8.29 3dq7A1 ASP 129 HA -0.02 0.08 0.31 -0.75 4.63 4.25 3dq7A1 ASP 129 HB2 -0.14 0.13 -0.06 -0.04 2.71 2.60 3dq7A1 ASP 129 HB3 -0.10 0.04 0.17 -0.04 2.70 2.76 3dq7A1 PHE 130 H 0.21 0.03 -0.16 -0.55 8.34 7.87 3dq7A1 PHE 130 HA -0.02 0.01 0.66 -0.75 4.62 4.51 3dq7A1 PHE 130 HB2 -0.00 0.04 -0.07 -0.04 3.15 3.08 3dq7A1 PHE 130 HB3 -0.06 0.03 -0.07 -0.04 3.06 2.92 3dq7A1 PHE 130 HD2 -0.07 -0.09 -0.13 -0.04 7.28 6.94 3dq7A1 PHE 130 HE2 -0.31 0.08 -0.09 -0.04 7.38 7.02 3dq7A1 PHE 130 HZ -0.39 0.06 -0.40 -0.04 7.32 6.55 3dq7A1 LYS 131 H 0.08 0.06 0.24 -0.55 8.42 8.24 3dq7A1 LYS 131 HA 0.03 0.16 0.59 -0.75 4.32 4.35 3dq7A1 LYS 131 HB2 0.02 -0.10 0.24 -0.04 1.87 1.99 3dq7A1 LYS 131 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 3dq7A1 LYS 131 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 3dq7A1 LYS 131 HG3 -0.02 0.01 0.08 -0.04 1.46 1.50 3dq7A1 LYS 131 HD2 -0.00 0.11 0.20 -0.04 1.69 1.96 3dq7A1 LYS 131 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 3dq7A1 LYS 131 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 3dq7A1 LYS 131 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 3dq7A1 GLU 132 H 0.04 0.22 0.17 -0.55 8.60 8.49 3dq7A1 GLU 132 HA 0.04 0.12 0.38 -0.75 4.29 4.07 3dq7A1 GLU 132 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 3dq7A1 GLU 132 HB3 0.03 0.09 0.03 -0.04 1.99 2.09 3dq7A1 GLU 132 HG2 0.04 -0.03 0.12 -0.04 2.34 2.43 3dq7A1 GLU 132 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 3dq7A1 ASP 133 H 0.02 -0.02 -0.34 -0.55 8.40 7.51 3dq7A1 ASP 133 HA 0.00 0.32 0.86 -0.75 4.63 5.05 3dq7A1 ASP 133 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 3dq7A1 ASP 133 HB3 0.01 0.06 -0.02 -0.04 2.70 2.70 3dq7A1 GLY 134 H 0.01 0.31 -0.27 -0.55 8.43 7.93 3dq7A1 GLY 134 HA2 0.01 0.22 0.60 -0.51 4.01 4.33 3dq7A1 GLY 134 HA3 0.01 -0.04 0.39 -0.51 4.01 3.87 3dq7A1 ASN 135 H 0.00 0.20 0.11 -0.55 8.53 8.30 3dq7A1 ASN 135 HA -0.02 0.19 0.21 -0.75 4.76 4.38 3dq7A1 ASN 135 HB2 0.00 0.02 -0.01 -0.04 2.88 2.85 3dq7A1 ASN 135 HB3 -0.01 0.01 -0.07 -0.04 2.79 2.69 3dq7A1 ASN 135 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 3dq7A1 ASN 135 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 3dq7A1 ILE 136 H -0.08 0.00 -0.27 -0.55 8.25 7.35 3dq7A1 ILE 136 HA -0.31 0.15 0.63 -0.75 4.18 3.90 3dq7A1 ILE 136 HB -0.16 -0.10 0.08 -0.04 1.89 1.67 3dq7A1 ILE 136 HG12 -1.07 0.07 -0.08 -0.04 1.49 0.36 3dq7A1 ILE 136 HG13 -0.44 0.04 -0.13 -0.04 1.21 0.64 3dq7A1 ILE 136 HG23 -0.71 0.04 -0.13 -0.04 0.93 0.08 3dq7A1 ILE 136 HD13 -0.12 -0.04 -0.06 -0.04 0.88 0.62 3dq7A1 LEU 137 H -0.12 0.03 -0.03 -0.55 8.37 7.69 3dq7A1 LEU 137 HA -0.35 0.26 0.41 -0.75 4.35 3.92 3dq7A1 LEU 137 HB2 -0.04 0.10 0.05 -0.04 1.64 1.70 3dq7A1 LEU 137 HB3 -0.09 0.10 0.06 -0.04 1.64 1.67 3dq7A1 LEU 137 HG -0.14 -0.20 -0.10 -0.04 1.64 1.16 3dq7A1 LEU 137 HD13 0.10 -0.02 -0.27 -0.04 0.93 0.70 3dq7A1 LEU 137 HD23 -0.25 0.05 -0.05 -0.04 0.89 0.60 3dq7A1 GLY 138 H -0.10 0.10 -0.42 -0.55 8.43 7.46 3dq7A1 GLY 138 HA2 -0.01 0.10 0.41 -0.51 4.01 4.00 3dq7A1 GLY 138 HA3 -0.02 0.12 0.09 -0.51 4.01 3.69 3dq7A1 HIS 139 H -0.27 0.29 -0.77 -0.55 8.41 7.12 3dq7A1 HIS 139 HA -0.07 -0.03 0.23 -0.75 4.63 4.00 3dq7A1 HIS 139 HB2 -0.05 0.15 -0.23 -0.04 3.26 3.09 3dq7A1 HIS 139 HB3 -0.04 -0.07 0.12 -0.04 3.20 3.17 3dq7A1 HIS 139 HD2 -0.12 0.10 -0.16 -0.04 6.97 6.75 3dq7A1 HIS 139 HE1 -0.24 0.17 -0.36 -0.04 7.75 7.28 3dq7A1 LYS 140 H -0.03 0.52 0.01 -0.55 8.42 8.36 3dq7A1 LYS 140 HA 0.03 0.22 0.64 -0.75 4.32 4.47 3dq7A1 LYS 140 HB2 -0.00 -0.12 0.01 -0.04 1.87 1.72 3dq7A1 LYS 140 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 3dq7A1 LYS 140 HG2 0.02 0.18 -0.36 -0.04 1.46 1.26 3dq7A1 LYS 140 HG3 -0.00 -0.06 -0.46 -0.04 1.46 0.89 3dq7A1 LYS 140 HD2 0.01 -0.08 -0.26 -0.04 1.69 1.32 3dq7A1 LYS 140 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 3dq7A1 LYS 140 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 3dq7A1 LYS 140 HE3 0.01 0.12 -0.14 -0.04 2.99 2.94 3dq7A1 LEU 141 H 0.02 0.10 -0.10 -0.55 8.37 7.84 3dq7A1 LEU 141 HA 0.05 0.18 0.68 -0.75 4.35 4.51 3dq7A1 LEU 141 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.54 3dq7A1 LEU 141 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 3dq7A1 LEU 141 HG -0.07 0.09 -0.04 -0.04 1.64 1.58 3dq7A1 LEU 141 HD13 -0.26 -0.02 -0.11 -0.04 0.93 0.49 3dq7A1 LEU 141 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.63 3dq7A1 GLU 142 H 0.08 0.52 0.26 -0.55 8.60 8.92 3dq7A1 GLU 142 HA 0.11 0.05 0.33 -0.75 4.29 4.02 3dq7A1 GLU 142 HB2 0.08 0.01 0.01 -0.04 2.09 2.15 3dq7A1 GLU 142 HB3 0.10 0.00 -0.11 -0.04 1.99 1.94 3dq7A1 GLU 142 HG2 0.07 0.03 -0.07 -0.04 2.34 2.32 3dq7A1 GLU 142 HG3 0.06 -0.04 -0.12 -0.04 2.34 2.19 3dq7A1 TYR 143 H 0.23 0.14 0.10 -0.55 8.29 8.20 3dq7A1 TYR 143 HA 0.13 0.12 0.68 -0.75 4.56 4.73 3dq7A1 TYR 143 HB2 0.08 0.02 0.14 -0.04 3.06 3.26 3dq7A1 TYR 143 HB3 0.06 -0.01 0.23 -0.04 2.98 3.22 3dq7A1 TYR 143 HD2 0.10 -0.02 0.02 -0.04 7.15 7.21 3dq7A1 TYR 143 HE2 -0.02 -0.07 -0.16 -0.04 6.85 6.56 3dq7A1 ASN 144 H 0.08 0.57 0.10 -0.55 8.53 8.74 3dq7A1 ASN 144 HA -0.00 0.13 0.53 -0.75 4.76 4.66 3dq7A1 ASN 144 HB2 0.06 -0.05 0.16 -0.04 2.88 3.02 3dq7A1 ASN 144 HB3 0.07 0.13 -0.09 -0.04 2.79 2.86 3dq7A1 ASN 144 HD21 0.06 -0.04 -0.13 -0.04 7.03 6.88 3dq7A1 ASN 144 HD22 0.06 0.06 -0.12 -0.04 7.74 7.70 3dq7A1 TYR 145 H 0.12 0.27 0.18 -0.55 8.29 8.31 3dq7A1 TYR 145 HA 0.12 0.03 0.57 -0.75 4.56 4.53 3dq7A1 TYR 145 HB2 0.02 -0.06 -0.43 -0.04 3.06 2.56 3dq7A1 TYR 145 HB3 0.06 0.13 -0.12 -0.04 2.98 3.01 3dq7A1 TYR 145 HD2 0.14 0.14 -0.06 -0.04 7.15 7.33 3dq7A1 TYR 145 HE2 0.18 0.14 -0.02 -0.04 6.85 7.11 3dq7A1 ASN 146 H -0.20 0.14 0.17 -0.55 8.53 8.10 3dq7A1 ASN 146 HA -0.04 0.10 0.55 -0.75 4.76 4.62 3dq7A1 ASN 146 HB2 -0.29 0.01 0.17 -0.04 2.88 2.72 3dq7A1 ASN 146 HB3 -0.33 0.10 0.17 -0.04 2.79 2.69 3dq7A1 ASN 146 HD21 -0.03 -0.10 -0.01 -0.04 7.03 6.85 3dq7A1 ASN 146 HD22 -0.06 0.33 0.16 -0.04 7.74 8.13 3dq7A1 SER 147 H -0.11 0.06 0.25 -0.55 8.46 8.11 3dq7A1 SER 147 HA 0.07 0.23 0.77 -0.75 4.49 4.81 3dq7A1 SER 147 HB2 -0.05 -0.09 0.19 -0.04 3.95 3.96 3dq7A1 SER 147 HB3 0.00 0.06 0.10 -0.04 3.93 4.05 3dq7A1 HIS 148 H 0.13 0.52 0.36 -0.55 8.41 8.87 3dq7A1 HIS 148 HA -0.01 0.12 0.93 -0.75 4.63 4.91 3dq7A1 HIS 148 HB2 -0.06 -0.03 -0.05 -0.04 3.26 3.09 3dq7A1 HIS 148 HB3 -0.06 0.07 -0.02 -0.04 3.20 3.14 3dq7A1 HIS 148 HD2 -0.02 0.10 0.14 -0.04 6.97 7.14 3dq7A1 HIS 148 HE1 -0.39 -0.07 0.03 -0.04 7.75 7.27 3dq7A1 ASN 149 H -0.01 0.15 0.22 -0.55 8.53 8.33 3dq7A1 ASN 149 HA -0.09 0.29 1.06 -0.75 4.76 5.26 3dq7A1 ASN 149 HB2 -0.33 -0.04 0.07 -0.04 2.88 2.54 3dq7A1 ASN 149 HB3 -0.84 0.02 -0.10 -0.04 2.79 1.83 3dq7A1 ASN 149 HD21 -0.16 -0.00 -0.05 -0.04 7.03 6.78 3dq7A1 ASN 149 HD22 -0.31 -0.01 -0.03 -0.04 7.74 7.36 3dq7A1 VAL 150 H -0.25 0.63 0.34 -0.55 8.24 8.41 3dq7A1 VAL 150 HA -0.39 0.10 0.50 -0.75 4.13 3.59 3dq7A1 VAL 150 HB -0.13 -0.02 0.17 -0.04 2.12 2.10 3dq7A1 VAL 150 HG13 -0.21 0.00 -0.22 -0.04 0.97 0.50 3dq7A1 VAL 150 HG23 -0.99 0.01 -0.20 -0.04 0.95 -0.27 3dq7A1 TYR 151 H 0.09 0.40 0.28 -0.55 8.29 8.51 3dq7A1 TYR 151 HA 0.05 0.16 0.77 -0.75 4.56 4.78 3dq7A1 TYR 151 HB2 0.02 0.00 0.26 -0.04 3.06 3.30 3dq7A1 TYR 151 HB3 0.02 0.02 0.07 -0.04 2.98 3.05 3dq7A1 TYR 151 HD2 0.02 0.08 0.04 -0.04 7.15 7.25 3dq7A1 TYR 151 HE2 -0.18 0.01 -0.01 -0.04 6.85 6.62 3dq7A1 ILE 152 H -0.11 0.76 0.51 -0.55 8.25 8.87 3dq7A1 ILE 152 HA 0.01 0.18 0.99 -0.75 4.18 4.60 3dq7A1 ILE 152 HB -0.74 0.01 0.14 -0.04 1.89 1.26 3dq7A1 ILE 152 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.37 3dq7A1 ILE 152 HG13 -0.12 0.00 -0.08 -0.04 1.21 0.96 3dq7A1 ILE 152 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3dq7A1 ILE 152 HD13 0.28 -0.01 -0.11 -0.04 0.88 1.00 3dq7A1 MET 153 H 0.01 0.75 0.42 -0.55 8.47 9.10 3dq7A1 MET 153 HA 0.03 0.16 0.86 -0.75 4.52 4.81 3dq7A1 MET 153 HB2 0.01 0.18 -0.04 -0.04 2.15 2.26 3dq7A1 MET 153 HB3 0.03 -0.06 0.15 -0.04 2.03 2.11 3dq7A1 MET 153 HG2 0.05 0.01 -0.15 -0.04 2.63 2.49 3dq7A1 MET 153 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.51 3dq7A1 MET 153 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.03 3dq7A1 ALA 154 H 0.02 0.12 0.14 -0.55 8.40 8.14 3dq7A1 ALA 154 HA -0.09 0.20 0.62 -0.75 4.34 4.32 3dq7A1 ALA 154 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 3dq7A1 ASP 155 H -0.10 0.86 0.10 -0.55 8.40 8.71 3dq7A1 ASP 155 HA -0.02 0.09 0.55 -0.75 4.63 4.50 3dq7A1 ASP 155 HB2 -0.05 0.05 -0.25 -0.04 2.71 2.42 3dq7A1 ASP 155 HB3 -0.07 -0.01 -0.08 -0.04 2.70 2.50 3dq7A1 LYS 156 H -0.01 0.22 -0.08 -0.55 8.42 8.00 3dq7A1 LYS 156 HA -0.02 0.13 0.39 -0.75 4.32 4.07 3dq7A1 LYS 156 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 3dq7A1 LYS 156 HB3 0.00 0.06 -0.08 -0.04 1.79 1.73 3dq7A1 LYS 156 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 3dq7A1 LYS 156 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 3dq7A1 LYS 156 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3dq7A1 LYS 156 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3dq7A1 LYS 156 HE2 0.01 0.05 -0.03 -0.04 2.99 2.99 3dq7A1 LYS 156 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3dq7A1 GLN 157 H -0.00 0.06 -0.14 -0.55 8.47 7.84 3dq7A1 GLN 157 HA 0.00 0.11 0.44 -0.75 4.36 4.16 3dq7A1 GLN 157 HB2 0.00 0.02 -0.11 -0.04 2.15 2.02 3dq7A1 GLN 157 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 3dq7A1 GLN 157 HG2 0.01 0.04 0.02 -0.04 2.40 2.42 3dq7A1 GLN 157 HG3 0.00 -0.08 0.04 -0.04 2.39 2.31 3dq7A1 GLN 157 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 3dq7A1 GLN 157 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3dq7A1 LYS 158 H -0.01 0.10 -0.45 -0.55 8.42 7.50 3dq7A1 LYS 158 HA 0.01 0.22 0.85 -0.75 4.32 4.65 3dq7A1 LYS 158 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.82 3dq7A1 LYS 158 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 3dq7A1 LYS 158 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 3dq7A1 LYS 158 HG3 0.00 -0.12 -0.11 -0.04 1.46 1.20 3dq7A1 LYS 158 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 3dq7A1 LYS 158 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3dq7A1 LYS 158 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 3dq7A1 LYS 158 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 3dq7A1 ASN 159 H -0.01 0.17 -0.34 -0.55 8.53 7.81 3dq7A1 ASN 159 HA 0.01 -0.01 0.32 -0.75 4.76 4.32 3dq7A1 ASN 159 HB2 0.03 -0.03 -0.13 -0.04 2.88 2.70 3dq7A1 ASN 159 HB3 0.05 0.14 0.08 -0.04 2.79 3.02 3dq7A1 ASN 159 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 3dq7A1 ASN 159 HD22 0.06 0.06 0.04 -0.04 7.74 7.86 3dq7A1 GLY 160 H -0.10 0.29 -0.13 -0.55 8.43 7.94 3dq7A1 GLY 160 HA2 -0.57 0.11 0.75 -0.51 4.01 3.79 3dq7A1 GLY 160 HA3 -0.25 0.30 0.41 -0.51 4.01 3.96 3dq7A1 ILE 161 H -0.48 0.50 0.35 -0.55 8.25 8.07 3dq7A1 ILE 161 HA -0.21 0.09 1.08 -0.75 4.18 4.38 3dq7A1 ILE 161 HB -0.18 0.12 0.09 -0.04 1.89 1.88 3dq7A1 ILE 161 HG12 -0.99 -0.00 -0.00 -0.04 1.49 0.45 3dq7A1 ILE 161 HG13 -0.23 -0.06 -0.10 -0.04 1.21 0.78 3dq7A1 ILE 161 HG23 -0.55 -0.02 -0.24 -0.04 0.93 0.07 3dq7A1 ILE 161 HD13 -0.34 -0.01 -0.11 -0.04 0.88 0.37 3dq7A1 LYS 162 H -0.05 0.77 0.35 -0.55 8.42 8.93 3dq7A1 LYS 162 HA 0.01 0.28 1.09 -0.75 4.32 4.95 3dq7A1 LYS 162 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.78 3dq7A1 LYS 162 HB3 0.05 0.09 0.23 -0.04 1.79 2.11 3dq7A1 LYS 162 HG2 0.00 0.02 -0.09 -0.04 1.46 1.35 3dq7A1 LYS 162 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.18 3dq7A1 LYS 162 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 3dq7A1 LYS 162 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 3dq7A1 LYS 162 HE2 0.01 0.09 -0.06 -0.04 2.99 2.99 3dq7A1 LYS 162 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.93 3dq7A1 VAL 163 H 0.08 0.64 0.37 -0.55 8.24 8.78 3dq7A1 VAL 163 HA 0.11 0.34 0.93 -0.75 4.13 4.76 3dq7A1 VAL 163 HB 0.18 -0.05 -0.12 -0.04 2.12 2.10 3dq7A1 VAL 163 HG13 0.20 0.00 -0.21 -0.04 0.97 0.93 3dq7A1 VAL 163 HG23 0.13 -0.01 -0.38 -0.04 0.95 0.65 3dq7A1 ASN 164 H 0.16 0.45 0.37 -0.55 8.53 8.97 3dq7A1 ASN 164 HA -0.17 0.36 1.20 -0.75 4.76 5.40 3dq7A1 ASN 164 HB2 -0.01 -0.03 0.00 -0.04 2.88 2.80 3dq7A1 ASN 164 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 3dq7A1 ASN 164 HD21 -1.38 -0.06 0.07 -0.04 7.03 5.61 3dq7A1 ASN 164 HD22 -0.40 0.06 0.23 -0.04 7.74 7.59 3dq7A1 PHE 165 H -0.30 0.54 0.37 -0.55 8.34 8.38 3dq7A1 PHE 165 HA 0.00 0.01 0.35 -0.75 4.62 4.23 3dq7A1 PHE 165 HB2 -0.06 0.05 0.14 -0.04 3.15 3.24 3dq7A1 PHE 165 HB3 0.01 0.23 0.55 -0.04 3.06 3.81 3dq7A1 PHE 165 HD2 -0.23 0.02 -0.57 -0.04 7.28 6.46 3dq7A1 PHE 165 HE2 -0.44 0.00 -0.25 -0.04 7.38 6.66 3dq7A1 PHE 165 HZ -0.23 0.05 -0.21 -0.04 7.32 6.88 3dq7A1 LYS 166 H 0.14 0.26 0.19 -0.55 8.42 8.45 3dq7A1 LYS 166 HA -0.08 0.20 0.99 -0.75 4.32 4.67 3dq7A1 LYS 166 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 3dq7A1 LYS 166 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 3dq7A1 LYS 166 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.34 3dq7A1 LYS 166 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.22 3dq7A1 LYS 166 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3dq7A1 LYS 166 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 3dq7A1 LYS 166 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3dq7A1 LYS 166 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3dq7A1 ILE 167 H -0.14 0.62 0.32 -0.55 8.25 8.50 3dq7A1 ILE 167 HA -0.74 0.17 0.82 -0.75 4.18 3.66 3dq7A1 ILE 167 HB -0.23 -0.02 0.15 -0.04 1.89 1.75 3dq7A1 ILE 167 HG12 -0.48 0.00 -0.12 -0.04 1.49 0.86 3dq7A1 ILE 167 HG13 -0.19 -0.01 -0.08 -0.04 1.21 0.88 3dq7A1 ILE 167 HG23 -0.75 -0.00 -0.24 -0.04 0.93 -0.10 3dq7A1 ILE 167 HD13 -0.64 0.04 -0.09 -0.04 0.88 0.15 3dq7A1 ARG 168 H 0.18 0.24 0.05 -0.55 8.46 8.39 3dq7A1 ARG 168 HA -0.06 0.22 0.96 -0.75 4.34 4.71 3dq7A1 ARG 168 HB2 0.08 0.01 0.14 -0.04 1.90 2.09 3dq7A1 ARG 168 HB3 0.01 -0.00 -0.07 -0.04 1.80 1.70 3dq7A1 ARG 168 HG2 0.02 -0.00 -0.18 -0.04 1.67 1.47 3dq7A1 ARG 168 HG3 0.07 0.00 -0.29 -0.04 1.67 1.41 3dq7A1 ARG 168 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 3dq7A1 ARG 168 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 3dq7A1 HIS 169 H 0.00 0.71 0.14 -0.55 8.41 8.72 3dq7A1 HIS 169 HA -0.07 0.12 0.74 -0.75 4.63 4.67 3dq7A1 HIS 169 HB2 0.06 -0.06 0.15 -0.04 3.26 3.37 3dq7A1 HIS 169 HB3 0.04 0.06 -0.04 -0.04 3.20 3.22 3dq7A1 HIS 169 HD2 0.23 0.03 -0.19 -0.04 6.97 6.99 3dq7A1 HIS 169 HE1 0.28 0.25 -0.18 -0.04 7.75 8.05 3dq7A1 ASN 170 H 0.05 0.14 0.09 -0.55 8.53 8.27 3dq7A1 ASN 170 HA 0.05 0.14 0.48 -0.75 4.76 4.67 3dq7A1 ASN 170 HB2 0.05 -0.05 0.05 -0.04 2.88 2.89 3dq7A1 ASN 170 HB3 0.04 0.06 -0.07 -0.04 2.79 2.78 3dq7A1 ASN 170 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 3dq7A1 ASN 170 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 3dq7A1 ILE 171 H 0.05 0.64 0.32 -0.55 8.25 8.70 3dq7A1 ILE 171 HA 0.05 0.22 0.86 -0.75 4.18 4.56 3dq7A1 ILE 171 HB 0.04 -0.07 -0.02 -0.04 1.89 1.79 3dq7A1 ILE 171 HG12 0.05 0.10 -0.21 -0.04 1.49 1.39 3dq7A1 ILE 171 HG13 0.07 0.04 -0.37 -0.04 1.21 0.90 3dq7A1 ILE 171 HG23 0.03 0.07 -0.08 -0.04 0.93 0.91 3dq7A1 ILE 171 HD13 0.05 -0.03 -0.36 -0.04 0.88 0.50 3dq7A1 GLU 172 H 0.04 0.36 0.09 -0.55 8.60 8.55 3dq7A1 GLU 172 HA 0.03 0.08 0.41 -0.75 4.29 4.06 3dq7A1 GLU 172 HB2 0.03 0.04 0.24 -0.04 2.09 2.35 3dq7A1 GLU 172 HB3 0.04 0.02 0.10 -0.04 1.99 2.10 3dq7A1 GLU 172 HG2 0.04 0.12 0.08 -0.04 2.34 2.54 3dq7A1 GLU 172 HG3 0.03 -0.09 -0.03 -0.04 2.34 2.21 3dq7A1 ASP 173 H 0.03 0.04 -0.56 -0.55 8.40 7.36 3dq7A1 ASP 173 HA 0.02 0.13 0.04 -0.75 4.63 4.07 3dq7A1 ASP 173 HB2 0.02 0.02 0.18 -0.04 2.71 2.88 3dq7A1 ASP 173 HB3 0.02 0.12 0.15 -0.04 2.70 2.95 3dq7A1 GLY 174 H 0.02 0.51 0.29 -0.55 8.43 8.71 3dq7A1 GLY 174 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 3dq7A1 GLY 174 HA3 0.02 0.19 0.79 -0.51 4.01 4.50 3dq7A1 SER 175 H 0.02 -0.06 -0.21 -0.55 8.46 7.67 3dq7A1 SER 175 HA 0.02 0.13 0.47 -0.75 4.49 4.36 3dq7A1 SER 175 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 3dq7A1 SER 175 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.85 3dq7A1 VAL 176 H 0.03 0.17 0.16 -0.55 8.24 8.05 3dq7A1 VAL 176 HA 0.05 0.27 0.77 -0.75 4.13 4.47 3dq7A1 VAL 176 HB 0.04 -0.01 -0.18 -0.04 2.12 1.93 3dq7A1 VAL 176 HG13 0.02 0.00 -0.27 -0.04 0.97 0.68 3dq7A1 VAL 176 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.78 3dq7A1 GLN 177 H 0.12 0.83 0.19 -0.55 8.47 9.06 3dq7A1 GLN 177 HA 0.10 0.11 0.80 -0.75 4.36 4.62 3dq7A1 GLN 177 HB2 0.10 -0.02 -0.01 -0.04 2.15 2.18 3dq7A1 GLN 177 HB3 0.19 0.04 0.12 -0.04 2.02 2.33 3dq7A1 GLN 177 HG2 0.17 -0.07 -0.12 -0.04 2.40 2.34 3dq7A1 GLN 177 HG3 0.39 0.05 -0.33 -0.04 2.39 2.46 3dq7A1 GLN 177 HE21 0.16 0.43 -0.05 -0.04 6.97 7.47 3dq7A1 GLN 177 HE22 0.24 0.33 0.07 -0.04 7.69 8.28 3dq7A1 LEU 178 H 0.08 0.16 0.11 -0.55 8.37 8.17 3dq7A1 LEU 178 HA 0.01 0.27 0.73 -0.75 4.35 4.60 3dq7A1 LEU 178 HB2 0.03 -0.08 0.20 -0.04 1.64 1.75 3dq7A1 LEU 178 HB3 0.00 0.03 -0.00 -0.04 1.64 1.63 3dq7A1 LEU 178 HG 0.03 -0.03 -0.07 -0.04 1.64 1.53 3dq7A1 LEU 178 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 3dq7A1 LEU 178 HD23 0.00 0.02 -0.08 -0.04 0.89 0.80 3dq7A1 ALA 179 H -0.07 0.69 0.31 -0.55 8.40 8.78 3dq7A1 ALA 179 HA -0.38 0.24 0.81 -0.75 4.34 4.25 3dq7A1 ALA 179 HB3 -0.26 -0.01 -0.04 -0.04 1.41 1.06 3dq7A1 ASP 180 H -0.11 0.69 0.23 -0.55 8.40 8.66 3dq7A1 ASP 180 HA -0.05 0.07 0.73 -0.75 4.63 4.62 3dq7A1 ASP 180 HB2 0.10 0.13 0.29 -0.04 2.71 3.20 3dq7A1 ASP 180 HB3 0.35 0.00 0.09 -0.04 2.70 3.10 3dq7A1 HIS 181 H -0.25 0.72 0.48 -0.55 8.41 8.82 3dq7A1 HIS 181 HA -0.23 0.20 0.87 -0.75 4.63 4.72 3dq7A1 HIS 181 HB2 -1.66 0.12 0.16 -0.04 3.26 1.84 3dq7A1 HIS 181 HB3 -0.89 0.02 -0.18 -0.04 3.20 2.11 3dq7A1 HIS 181 HD2 -0.15 0.05 -0.22 -0.04 6.97 6.61 3dq7A1 HIS 181 HE1 -0.14 -0.04 -0.10 -0.04 7.75 7.43 3dq7A1 TYR 182 H 0.11 0.71 0.43 -0.55 8.29 8.99 3dq7A1 TYR 182 HA 0.02 0.21 1.09 -0.75 4.56 5.13 3dq7A1 TYR 182 HB2 0.08 -0.04 0.28 -0.04 3.06 3.34 3dq7A1 TYR 182 HB3 0.06 0.01 0.13 -0.04 2.98 3.13 3dq7A1 TYR 182 HD2 0.13 0.07 -0.08 -0.04 7.15 7.22 3dq7A1 TYR 182 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 3dq7A1 GLN 183 H 0.08 0.68 0.43 -0.55 8.47 9.11 3dq7A1 GLN 183 HA 0.10 0.41 1.13 -0.75 4.36 5.24 3dq7A1 GLN 183 HB2 0.16 -0.04 -0.21 -0.04 2.15 2.01 3dq7A1 GLN 183 HB3 0.17 -0.04 0.03 -0.04 2.02 2.14 3dq7A1 GLN 183 HG2 0.14 -0.04 -0.37 -0.04 2.40 2.09 3dq7A1 GLN 183 HG3 0.15 0.11 -0.08 -0.04 2.39 2.53 3dq7A1 GLN 183 HE21 0.18 -0.02 -0.18 -0.04 6.97 6.91 3dq7A1 GLN 183 HE22 0.20 0.01 -0.22 -0.04 7.69 7.65 3dq7A1 GLN 184 H 0.09 0.67 0.43 -0.55 8.47 9.12 3dq7A1 GLN 184 HA 0.04 0.25 1.14 -0.75 4.36 5.04 3dq7A1 GLN 184 HB2 0.06 -0.07 -0.05 -0.04 2.15 2.05 3dq7A1 GLN 184 HB3 0.06 -0.03 0.00 -0.04 2.02 2.01 3dq7A1 GLN 184 HG2 0.03 0.02 -0.09 -0.04 2.40 2.32 3dq7A1 GLN 184 HG3 0.01 0.08 0.07 -0.04 2.39 2.51 3dq7A1 GLN 184 HE21 0.04 -0.04 -0.07 -0.04 6.97 6.87 3dq7A1 GLN 184 HE22 0.05 -0.00 -0.08 -0.04 7.69 7.62 3dq7A1 ASN 185 H -0.04 0.65 0.39 -0.55 8.53 8.99 3dq7A1 ASN 185 HA 0.14 0.43 1.22 -0.75 4.76 5.80 3dq7A1 ASN 185 HB2 -0.16 -0.13 0.06 -0.04 2.88 2.61 3dq7A1 ASN 185 HB3 0.12 0.04 -0.07 -0.04 2.79 2.85 3dq7A1 ASN 185 HD21 0.24 -0.02 -0.10 -0.04 7.03 7.10 3dq7A1 ASN 185 HD22 -0.32 -0.00 -0.13 -0.04 7.74 7.24 3dq7A1 THR 186 H 0.23 0.52 0.37 -0.55 8.28 8.86 3dq7A1 THR 186 HA 0.12 0.20 0.90 -0.75 4.39 4.86 3dq7A1 THR 186 HB 0.09 0.21 0.09 -0.04 4.32 4.67 3dq7A1 THR 186 HG23 0.04 -0.03 -0.25 -0.04 1.22 0.93 3dq7A1 PRO 187 HA 0.23 0.08 0.67 -0.51 4.44 4.90 3dq7A1 PRO 187 HB2 0.10 0.23 -0.05 -0.04 2.28 2.52 3dq7A1 PRO 187 HB3 0.09 -0.03 0.10 -0.04 2.02 2.14 3dq7A1 PRO 187 HG2 0.14 0.06 0.13 -0.04 2.03 2.32 3dq7A1 PRO 187 HG3 0.33 0.01 0.14 -0.04 2.03 2.47 3dq7A1 PRO 187 HD2 0.14 0.14 0.22 -0.04 3.68 4.14 3dq7A1 PRO 187 HD3 0.30 0.11 0.28 -0.04 3.65 4.30 3dq7A1 ILE 188 H 0.10 0.64 0.33 -0.55 8.25 8.77 3dq7A1 ILE 188 HA 0.07 0.08 0.61 -0.75 4.18 4.19 3dq7A1 ILE 188 HB 0.05 0.12 -0.18 -0.04 1.89 1.84 3dq7A1 ILE 188 HG12 0.06 -0.04 -0.10 -0.04 1.49 1.37 3dq7A1 ILE 188 HG13 0.09 -0.12 -0.24 -0.04 1.21 0.89 3dq7A1 ILE 188 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.79 3dq7A1 ILE 188 HD13 0.02 0.02 -0.10 -0.04 0.88 0.77 3dq7A1 GLY 189 H 0.05 0.10 0.06 -0.55 8.43 8.10 3dq7A1 GLY 189 HA2 0.03 0.11 0.54 -0.51 4.01 4.18 3dq7A1 GLY 189 HA3 0.03 -0.07 0.34 -0.51 4.01 3.80 3dq7A1 ASP 190 H 0.02 0.06 0.16 -0.55 8.40 8.09 3dq7A1 ASP 190 HA 0.03 0.31 0.63 -0.75 4.63 4.85 3dq7A1 ASP 190 HB2 0.02 0.02 0.00 -0.04 2.71 2.72 3dq7A1 ASP 190 HB3 0.02 -0.06 0.07 -0.04 2.70 2.68 3dq7A1 GLY 191 H 0.02 -0.06 -0.16 -0.55 8.43 7.68 3dq7A1 GLY 191 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 3dq7A1 GLY 191 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 3dq7A1 PRO 192 HA 0.01 0.07 0.46 -0.51 4.44 4.47 3dq7A1 PRO 192 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.21 3dq7A1 PRO 192 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 3dq7A1 PRO 192 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 3dq7A1 PRO 192 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 3dq7A1 PRO 192 HD2 -0.00 0.10 0.21 -0.04 3.68 3.94 3dq7A1 PRO 192 HD3 0.00 0.09 0.20 -0.04 3.65 3.89 3dq7A1 VAL 193 H 0.02 0.16 0.22 -0.55 8.24 8.09 3dq7A1 VAL 193 HA -0.05 0.19 0.53 -0.75 4.13 4.06 3dq7A1 VAL 193 HB 0.08 -0.03 -0.03 -0.04 2.12 2.10 3dq7A1 VAL 193 HG13 -0.02 0.05 -0.31 -0.04 0.97 0.65 3dq7A1 VAL 193 HG23 0.14 0.03 -0.10 -0.04 0.95 0.98 3dq7A1 LEU 194 H -0.04 0.17 0.02 -0.55 8.37 7.97 3dq7A1 LEU 194 HA -0.02 0.14 0.86 -0.75 4.35 4.57 3dq7A1 LEU 194 HB2 -0.08 -0.07 -0.31 -0.04 1.64 1.14 3dq7A1 LEU 194 HB3 -0.10 0.25 -0.29 -0.04 1.64 1.45 3dq7A1 LEU 194 HG -0.08 -0.08 -0.13 -0.04 1.64 1.30 3dq7A1 LEU 194 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.59 3dq7A1 LEU 194 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.70 3dq7A1 LEU 195 H 0.00 0.19 0.08 -0.55 8.37 8.09 3dq7A1 LEU 195 HA 0.00 0.18 0.59 -0.75 4.35 4.37 3dq7A1 LEU 195 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 3dq7A1 LEU 195 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.60 3dq7A1 LEU 195 HG 0.03 0.04 -0.16 -0.04 1.64 1.51 3dq7A1 LEU 195 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3dq7A1 LEU 195 HD23 -0.01 0.08 -0.41 -0.04 0.89 0.52 3dq7A1 PRO 196 HA 0.16 0.11 0.51 -0.51 4.44 4.72 3dq7A1 PRO 196 HB2 0.38 0.32 -0.09 -0.04 2.28 2.84 3dq7A1 PRO 196 HB3 0.20 0.18 0.06 -0.04 2.02 2.42 3dq7A1 PRO 196 HG2 0.10 -0.11 -0.27 -0.04 2.03 1.71 3dq7A1 PRO 196 HG3 0.14 -0.01 -0.11 -0.04 2.03 2.01 3dq7A1 PRO 196 HD2 -0.06 0.03 0.11 -0.04 3.68 3.72 3dq7A1 PRO 196 HD3 0.01 0.25 0.09 -0.04 3.65 3.96 3dq7A1 ASP 197 H 0.62 0.08 0.11 -0.55 8.40 8.66 3dq7A1 ASP 197 HA 0.11 0.06 0.72 -0.75 4.63 4.77 3dq7A1 ASP 197 HB2 -0.07 0.02 0.09 -0.04 2.71 2.71 3dq7A1 ASP 197 HB3 0.04 0.01 0.15 -0.04 2.70 2.86 3dq7A1 ASN 198 H 0.08 0.01 0.19 -0.55 8.53 8.26 3dq7A1 ASN 198 HA 0.10 0.34 0.69 -0.75 4.76 5.14 3dq7A1 ASN 198 HB2 0.07 -0.08 0.21 -0.04 2.88 3.05 3dq7A1 ASN 198 HB3 0.09 0.03 0.12 -0.04 2.79 3.00 3dq7A1 ASN 198 HD21 0.03 -0.02 0.07 -0.04 7.03 7.07 3dq7A1 ASN 198 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 3dq7A1 HIS 199 H -0.07 0.50 0.47 -0.55 8.41 8.76 3dq7A1 HIS 199 HA 0.05 0.07 0.43 -0.75 4.63 4.43 3dq7A1 HIS 199 HB2 -0.14 0.16 0.22 -0.04 3.26 3.46 3dq7A1 HIS 199 HB3 -0.09 0.09 -0.15 -0.04 3.20 3.01 3dq7A1 HIS 199 HD2 -0.12 0.08 -0.10 -0.04 6.97 6.79 3dq7A1 HIS 199 HE1 0.17 -0.01 -0.02 -0.04 7.75 7.84 3dq7A1 TYR 200 H -0.29 0.55 0.33 -0.55 8.29 8.33 3dq7A1 TYR 200 HA -0.24 0.23 1.25 -0.75 4.56 5.05 3dq7A1 TYR 200 HB2 -0.47 0.12 0.08 -0.04 3.06 2.75 3dq7A1 TYR 200 HB3 -0.24 -0.06 -0.17 -0.04 2.98 2.47 3dq7A1 TYR 200 HD2 -0.03 0.04 -0.31 -0.04 7.15 6.81 3dq7A1 TYR 200 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 3dq7A1 LEU 201 H -0.03 0.58 0.38 -0.55 8.37 8.76 3dq7A1 LEU 201 HA -0.10 0.29 1.02 -0.75 4.35 4.81 3dq7A1 LEU 201 HB2 0.09 -0.05 0.03 -0.04 1.64 1.67 3dq7A1 LEU 201 HB3 -0.14 0.03 -0.11 -0.04 1.64 1.37 3dq7A1 LEU 201 HG 0.04 -0.02 -0.12 -0.04 1.64 1.49 3dq7A1 LEU 201 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 3dq7A1 LEU 201 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67 3dq7A1 SER 202 H -0.06 0.79 0.30 -0.55 8.46 8.95 3dq7A1 SER 202 HA 0.09 0.10 0.94 -0.75 4.49 4.87 3dq7A1 SER 202 HB2 0.02 0.05 0.19 -0.04 3.95 4.16 3dq7A1 SER 202 HB3 0.06 0.01 -0.05 -0.04 3.93 3.91 3dq7A1 TYR 203 H 0.18 0.69 0.41 -0.55 8.29 9.02 3dq7A1 TYR 203 HA 0.03 0.35 1.08 -0.75 4.56 5.26 3dq7A1 TYR 203 HB2 -0.02 0.13 0.21 -0.04 3.06 3.34 3dq7A1 TYR 203 HB3 0.05 -0.03 -0.05 -0.04 2.98 2.91 3dq7A1 TYR 203 HD2 -0.08 0.02 -0.21 -0.04 7.15 6.84 3dq7A1 TYR 203 HE2 -0.11 0.00 -0.21 -0.04 6.85 6.49 3dq7A1 GLN 204 H 0.12 0.76 0.42 -0.55 8.47 9.22 3dq7A1 GLN 204 HA 0.15 0.09 0.60 -0.75 4.36 4.45 3dq7A1 GLN 204 HB2 0.19 0.01 0.17 -0.04 2.15 2.48 3dq7A1 GLN 204 HB3 0.14 0.01 0.03 -0.04 2.02 2.16 3dq7A1 GLN 204 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 3dq7A1 GLN 204 HG3 0.07 0.05 0.12 -0.04 2.39 2.58 3dq7A1 GLN 204 HE21 0.02 0.01 -0.11 -0.04 6.97 6.84 3dq7A1 GLN 204 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 3dq7A1 SER 205 H 0.17 0.27 0.04 -0.55 8.46 8.40 3dq7A1 SER 205 HA 0.06 0.36 1.11 -0.75 4.49 5.26 3dq7A1 SER 205 HB2 0.04 -0.02 -0.09 -0.04 3.95 3.84 3dq7A1 SER 205 HB3 -0.14 0.00 -0.10 -0.04 3.93 3.66 3dq7A1 ALA 206 H 0.03 0.67 0.34 -0.55 8.40 8.89 3dq7A1 ALA 206 HA 0.05 0.12 0.86 -0.75 4.34 4.62 3dq7A1 ALA 206 HB3 0.06 -0.00 0.03 -0.04 1.41 1.46 3dq7A1 LEU 207 H -0.03 0.17 0.14 -0.55 8.37 8.11 3dq7A1 LEU 207 HA -0.07 0.36 1.05 -0.75 4.35 4.94 3dq7A1 LEU 207 HB2 -0.52 0.04 -0.08 -0.04 1.64 1.04 3dq7A1 LEU 207 HB3 -0.67 0.03 -0.02 -0.04 1.64 0.93 3dq7A1 LEU 207 HG -0.06 -0.06 -0.28 -0.04 1.64 1.20 3dq7A1 LEU 207 HD13 -0.25 -0.01 -0.21 -0.04 0.93 0.42 3dq7A1 LEU 207 HD23 -0.11 -0.01 -0.38 -0.04 0.89 0.35 3dq7A1 SER 208 H 0.05 0.57 0.40 -0.55 8.46 8.94 3dq7A1 SER 208 HA 0.21 0.16 0.70 -0.75 4.49 4.81 3dq7A1 SER 208 HB2 0.07 -0.02 0.16 -0.04 3.95 4.12 3dq7A1 SER 208 HB3 0.06 0.07 -0.19 -0.04 3.93 3.84 3dq7A1 LYS 209 H 0.07 0.25 0.20 -0.55 8.42 8.39 3dq7A1 LYS 209 HA 0.01 0.13 0.90 -0.75 4.32 4.61 3dq7A1 LYS 209 HB2 0.01 -0.03 0.00 -0.04 1.87 1.81 3dq7A1 LYS 209 HB3 0.04 0.11 -0.04 -0.04 1.79 1.86 3dq7A1 LYS 209 HG2 -0.16 -0.08 -0.28 -0.04 1.46 0.90 3dq7A1 LYS 209 HG3 -0.22 0.01 -0.03 -0.04 1.46 1.18 3dq7A1 LYS 209 HD2 -0.58 0.03 0.07 -0.04 1.69 1.17 3dq7A1 LYS 209 HD3 -0.56 0.07 0.06 -0.04 1.68 1.22 3dq7A1 LYS 209 HE2 -1.35 -0.06 -0.00 -0.04 2.99 1.54 3dq7A1 LYS 209 HE3 -0.49 -0.02 0.03 -0.04 2.99 2.47 3dq7A1 ASP 210 H 0.87 0.22 0.08 -0.55 8.40 9.03 3dq7A1 ASP 210 HA 0.01 0.16 0.59 -0.75 4.63 4.64 3dq7A1 ASP 210 HB2 -0.06 0.05 0.02 -0.04 2.71 2.68 3dq7A1 ASP 210 HB3 -0.35 0.03 0.17 -0.04 2.70 2.50 3dq7A1 PRO 211 HA 0.02 0.12 0.31 -0.51 4.44 4.38 3dq7A1 PRO 211 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 3dq7A1 PRO 211 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3dq7A1 PRO 211 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 3dq7A1 PRO 211 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3dq7A1 PRO 211 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 3dq7A1 PRO 211 HD3 0.02 0.31 0.26 -0.04 3.65 4.20 3dq7A1 ASN 212 H -0.05 0.02 -0.46 -0.55 8.53 7.50 3dq7A1 ASN 212 HA -0.03 0.21 0.73 -0.75 4.76 4.91 3dq7A1 ASN 212 HB2 -0.05 -0.03 0.00 -0.04 2.88 2.76 3dq7A1 ASN 212 HB3 -0.04 0.00 0.11 -0.04 2.79 2.82 3dq7A1 ASN 212 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.94 3dq7A1 ASN 212 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.64 3dq7A1 GLU 213 H -0.10 0.55 -0.31 -0.55 8.60 8.18 3dq7A1 GLU 213 HA -0.14 0.12 0.82 -0.75 4.29 4.34 3dq7A1 GLU 213 HB2 -0.42 -0.10 -0.01 -0.04 2.09 1.52 3dq7A1 GLU 213 HB3 -0.79 0.12 0.17 -0.04 1.99 1.45 3dq7A1 GLU 213 HG2 -0.81 -0.02 -0.08 -0.04 2.34 1.39 3dq7A1 GLU 213 HG3 -0.38 0.20 -0.26 -0.04 2.34 1.85 3dq7A1 LYS 214 H -0.05 0.11 0.19 -0.55 8.42 8.11 3dq7A1 LYS 214 HA 0.01 0.19 0.53 -0.75 4.32 4.29 3dq7A1 LYS 214 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 3dq7A1 LYS 214 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 3dq7A1 LYS 214 HG2 -0.02 0.04 -0.10 -0.04 1.46 1.34 3dq7A1 LYS 214 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 3dq7A1 LYS 214 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 3dq7A1 LYS 214 HD3 -0.00 0.07 -0.17 -0.04 1.68 1.54 3dq7A1 LYS 214 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 3dq7A1 LYS 214 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3dq7A1 ARG 215 H -0.02 -0.05 -0.03 -0.55 8.46 7.81 3dq7A1 ARG 215 HA 0.07 0.07 0.44 -0.75 4.34 4.17 3dq7A1 ARG 215 HB2 0.03 -0.05 0.03 -0.04 1.90 1.86 3dq7A1 ARG 215 HB3 0.10 0.14 0.13 -0.04 1.80 2.13 3dq7A1 ARG 215 HG2 0.04 0.04 0.05 -0.04 1.67 1.76 3dq7A1 ARG 215 HG3 0.01 -0.10 0.03 -0.04 1.67 1.57 3dq7A1 ARG 215 HD2 0.04 0.06 0.00 -0.04 3.22 3.28 3dq7A1 ARG 215 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 3dq7A1 ASP 216 H 0.16 0.14 0.24 -0.55 8.40 8.39 3dq7A1 ASP 216 HA 0.23 0.11 0.71 -0.75 4.63 4.93 3dq7A1 ASP 216 HB2 0.16 0.03 0.24 -0.04 2.71 3.09 3dq7A1 ASP 216 HB3 0.29 0.01 0.30 -0.04 2.70 3.27 3dq7A1 HIS 217 H -0.08 0.26 0.30 -0.55 8.41 8.35 3dq7A1 HIS 217 HA -0.36 0.12 0.82 -0.75 4.63 4.45 3dq7A1 HIS 217 HB2 -0.16 0.14 0.11 -0.04 3.26 3.31 3dq7A1 HIS 217 HB3 -0.03 -0.04 -0.50 -0.04 3.20 2.58 3dq7A1 HIS 217 HD2 -0.15 -0.00 -0.16 -0.04 6.97 6.62 3dq7A1 HIS 217 HE1 -0.07 0.16 0.08 -0.04 7.75 7.88 3dq7A1 MET 218 H -0.54 0.53 0.37 -0.55 8.47 8.28 3dq7A1 MET 218 HA -0.48 0.21 0.67 -0.75 4.52 4.17 3dq7A1 MET 218 HB2 -1.12 0.00 -0.02 -0.04 2.15 0.97 3dq7A1 MET 218 HB3 -0.63 -0.06 0.01 -0.04 2.03 1.31 3dq7A1 MET 218 HG2 0.05 -0.02 -0.59 -0.04 2.63 2.04 3dq7A1 MET 218 HG3 -0.03 0.06 -0.04 -0.04 2.56 2.52 3dq7A1 MET 218 HE3 0.31 -0.00 -0.24 -0.04 2.10 2.13 3dq7A1 VAL 219 H -0.03 0.66 0.29 -0.55 8.24 8.62 3dq7A1 VAL 219 HA -0.04 0.29 1.13 -0.75 4.13 4.75 3dq7A1 VAL 219 HB 0.03 -0.11 -0.09 -0.04 2.12 1.90 3dq7A1 VAL 219 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.79 3dq7A1 VAL 219 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.76 3dq7A1 LEU 220 H -0.02 0.72 0.36 -0.55 8.37 8.88 3dq7A1 LEU 220 HA 0.01 0.25 0.94 -0.75 4.35 4.79 3dq7A1 LEU 220 HB2 0.19 -0.04 -0.20 -0.04 1.64 1.55 3dq7A1 LEU 220 HB3 0.22 -0.01 0.04 -0.04 1.64 1.84 3dq7A1 LEU 220 HG 0.04 0.00 -0.49 -0.04 1.64 1.15 3dq7A1 LEU 220 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 3dq7A1 LEU 220 HD23 0.19 -0.00 -0.21 -0.04 0.89 0.83 3dq7A1 LEU 221 H -0.02 0.63 0.33 -0.55 8.37 8.76 3dq7A1 LEU 221 HA -0.13 0.30 1.07 -0.75 4.35 4.84 3dq7A1 LEU 221 HB2 -0.04 -0.04 0.03 -0.04 1.64 1.56 3dq7A1 LEU 221 HB3 0.00 -0.04 0.17 -0.04 1.64 1.73 3dq7A1 LEU 221 HG -0.18 0.01 -0.34 -0.04 1.64 1.09 3dq7A1 LEU 221 HD13 -0.38 0.06 0.02 -0.04 0.93 0.59 3dq7A1 LEU 221 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.90 3dq7A1 GLU 222 H -0.27 0.62 0.35 -0.55 8.60 8.75 3dq7A1 GLU 222 HA -0.03 0.32 1.20 -0.75 4.29 5.03 3dq7A1 GLU 222 HB2 -0.06 -0.04 -0.03 -0.04 2.09 1.92 3dq7A1 GLU 222 HB3 0.02 0.04 -0.12 -0.04 1.99 1.89 3dq7A1 GLU 222 HG2 0.02 0.02 -0.12 -0.04 2.34 2.22 3dq7A1 GLU 222 HG3 0.01 -0.08 -0.39 -0.04 2.34 1.84 3dq7A1 PHE 223 H 0.11 0.59 0.38 -0.55 8.34 8.87 3dq7A1 PHE 223 HA -0.03 0.44 0.93 -0.75 4.62 5.21 3dq7A1 PHE 223 HB2 -0.01 -0.11 0.14 -0.04 3.15 3.13 3dq7A1 PHE 223 HB3 -0.02 0.04 0.03 -0.04 3.06 3.07 3dq7A1 PHE 223 HD2 0.02 0.11 -0.10 -0.04 7.28 7.26 3dq7A1 PHE 223 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 3dq7A1 PHE 223 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.15 3dq7A1 VAL 224 H 0.01 0.68 0.36 -0.55 8.24 8.74 3dq7A1 VAL 224 HA -0.31 0.40 1.14 -0.75 4.13 4.61 3dq7A1 VAL 224 HB -0.24 -0.01 -0.05 -0.04 2.12 1.78 3dq7A1 VAL 224 HG13 -0.74 -0.03 -0.25 -0.04 0.97 -0.09 3dq7A1 VAL 224 HG23 -0.55 0.01 -0.39 -0.04 0.95 -0.02 3dq7A1 THR 225 H -0.16 0.51 0.33 -0.55 8.28 8.41 3dq7A1 THR 225 HA -0.13 0.25 1.13 -0.75 4.39 4.88 3dq7A1 THR 225 HB -0.06 -0.09 0.08 -0.04 4.32 4.20 3dq7A1 THR 225 HG23 -0.08 0.07 0.01 -0.04 1.22 1.18 3dq7A1 ALA 226 H -0.35 0.68 0.32 -0.55 8.40 8.50 3dq7A1 ALA 226 HA -0.30 0.21 1.00 -0.75 4.34 4.50 3dq7A1 ALA 226 HB3 -0.90 -0.02 0.12 -0.04 1.41 0.57 3dq7A1 ALA 227 H -0.45 0.71 0.42 -0.55 8.40 8.54 3dq7A1 ALA 227 HA -0.22 0.11 0.59 -0.75 4.34 4.06 3dq7A1 ALA 227 HB3 -0.49 -0.01 -0.03 -0.04 1.41 0.84 3dq7A1 GLY 228 H -0.16 0.15 0.12 -0.55 8.43 7.99 3dq7A1 GLY 228 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 3dq7A1 GLY 228 HA3 -0.18 0.08 0.45 -0.51 4.01 3.85 3dq7A1 ILE 229 H -0.05 0.11 -0.18 -0.55 8.25 7.58 3dq7A1 ILE 229 HA 0.00 0.11 0.49 -0.75 4.18 4.04 3dq7A1 ILE 229 HB -0.08 -0.03 0.03 -0.04 1.89 1.77 3dq7A1 ILE 229 HG12 -0.09 0.18 0.02 -0.04 1.49 1.56 3dq7A1 ILE 229 HG13 -0.11 -0.04 -0.30 -0.04 1.21 0.71 3dq7A1 ILE 229 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 3dq7A1 ILE 229 HD13 -0.63 0.01 -0.08 -0.04 0.88 0.14 3dq7A1 THR 230 H 0.02 0.15 -0.04 -0.55 8.28 7.86 3dq7A1 THR 230 HA 0.00 0.04 -0.04 -0.75 4.39 3.64 3dq7A1 THR 230 HB -0.03 0.03 0.06 -0.04 4.32 4.34 3dq7A1 THR 230 HG23 0.01 0.01 0.02 -0.04 1.22 1.21