============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 21 0.900 -10.891 -8.694 1.267 -99.200 -91.000 TRP 23 1.040 -10.760 -16.352 1.612 -99.200 -91.000 TRP6 23 1.020 -11.445 -17.434 3.581 -99.200 -91.000 TYR 25 0.840 -3.105 -20.421 2.991 -99.200 -91.000 PHE 40 1.000 2.860 -20.666 6.829 -99.200 -91.000 PHE 44 1.000 -11.966 -11.912 1.789 -99.200 -91.000 PHE 45 1.000 -3.782 -11.867 5.103 -99.200 -91.000 HIS 46 0.900 -11.498 -4.853 3.630 -99.200 -91.000 TYR 55 0.840 -4.311 2.279 0.989 -99.200 -91.000 PHE 59 1.000 -4.883 -10.950 10.280 -99.200 -91.000 TYR 60 0.840 -12.309 -8.017 8.924 -99.200 -91.000 PHE 74 1.000 0.530 -1.766 13.522 -99.200 -91.000 PHE 90 1.000 3.805 -19.838 -6.739 -99.200 -91.000 PHE 92 1.000 2.818 -12.176 0.047 -99.200 -91.000 TYR 102 0.840 2.639 -8.466 10.671 -99.200 -91.000 TRP 115 1.040 -2.797 -9.877 -0.955 -99.200 -91.000 TRP6 115 1.020 -4.091 -8.112 -0.105 -99.200 -91.000 PHE 127 1.000 10.750 7.840 0.303 -99.200 -91.000 HIS 140 0.900 7.325 32.201 1.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wg7A17 GLY 1 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.67 1wg7A17 GLY 1 HA3 -0.01 -0.06 0.12 -0.51 4.01 3.54 1wg7A17 SER 2 H -0.01 0.24 0.17 -0.55 8.46 8.31 1wg7A17 SER 2 HA -0.03 0.12 0.66 -0.75 4.49 4.49 1wg7A17 SER 2 HB2 -0.04 0.01 -0.12 -0.04 3.95 3.76 1wg7A17 SER 2 HB3 -0.06 -0.02 -0.05 -0.04 3.93 3.76 1wg7A17 SER 3 H -0.03 0.27 0.21 -0.55 8.46 8.37 1wg7A17 SER 3 HA 0.01 0.17 0.77 -0.75 4.49 4.68 1wg7A17 SER 3 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1wg7A17 SER 3 HB3 0.00 0.08 -0.09 -0.04 3.93 3.88 1wg7A17 GLY 4 H 0.04 0.19 0.20 -0.55 8.43 8.31 1wg7A17 GLY 4 HA2 0.04 0.21 0.91 -0.51 4.01 4.66 1wg7A17 GLY 4 HA3 0.11 0.04 0.30 -0.51 4.01 3.94 1wg7A17 SER 5 H 0.07 0.20 0.05 -0.55 8.46 8.24 1wg7A17 SER 5 HA 0.03 0.18 0.93 -0.75 4.49 4.88 1wg7A17 SER 5 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 1wg7A17 SER 5 HB3 0.02 0.05 -0.11 -0.04 3.93 3.85 1wg7A17 SER 6 H 0.03 0.30 0.02 -0.55 8.46 8.27 1wg7A17 SER 6 HA 0.02 0.06 0.39 -0.75 4.49 4.20 1wg7A17 SER 6 HB2 0.05 -0.04 -0.41 -0.04 3.95 3.50 1wg7A17 SER 6 HB3 0.01 -0.03 -0.13 -0.04 3.93 3.75 1wg7A17 GLY 7 H 0.01 0.19 0.06 -0.55 8.43 8.14 1wg7A17 GLY 7 HA2 0.00 0.13 0.52 -0.51 4.01 4.15 1wg7A17 GLY 7 HA3 0.00 0.04 0.40 -0.51 4.01 3.93 1wg7A17 ALA 8 H -0.01 0.56 -0.34 -0.55 8.40 8.07 1wg7A17 ALA 8 HA -0.03 0.19 0.87 -0.75 4.34 4.62 1wg7A17 ALA 8 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 1wg7A17 ALA 9 H -0.02 0.22 -0.11 -0.55 8.40 7.94 1wg7A17 ALA 9 HA -0.01 0.19 0.81 -0.75 4.34 4.57 1wg7A17 ALA 9 HB3 -0.00 0.00 0.07 -0.04 1.41 1.43 1wg7A17 SER 10 H -0.04 0.30 0.06 -0.55 8.46 8.23 1wg7A17 SER 10 HA -0.03 0.15 0.87 -0.75 4.49 4.73 1wg7A17 SER 10 HB2 -0.07 -0.01 -0.04 -0.04 3.95 3.78 1wg7A17 SER 10 HB3 -0.05 0.02 -0.06 -0.04 3.93 3.79 1wg7A17 LEU 11 H -0.02 0.24 0.19 -0.55 8.37 8.24 1wg7A17 LEU 11 HA -0.00 0.19 0.76 -0.75 4.35 4.54 1wg7A17 LEU 11 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.56 1wg7A17 LEU 11 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 1wg7A17 LEU 11 HG 0.00 0.14 -0.30 -0.04 1.64 1.43 1wg7A17 LEU 11 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1wg7A17 LEU 11 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 1wg7A17 GLY 12 H -0.00 0.10 0.10 -0.55 8.43 8.08 1wg7A17 GLY 12 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.81 1wg7A17 GLY 12 HA3 -0.01 0.18 0.79 -0.51 4.01 4.46 1wg7A17 SER 13 H 0.00 0.16 0.08 -0.55 8.46 8.15 1wg7A17 SER 13 HA -0.00 0.18 0.84 -0.75 4.49 4.75 1wg7A17 SER 13 HB2 0.01 0.06 -0.10 -0.04 3.95 3.87 1wg7A17 SER 13 HB3 0.00 0.08 -0.19 -0.04 3.93 3.78 1wg7A17 GLN 14 H 0.00 0.17 0.07 -0.55 8.47 8.17 1wg7A17 GLN 14 HA 0.01 0.12 0.83 -0.75 4.36 4.57 1wg7A17 GLN 14 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1wg7A17 GLN 14 HB3 0.01 0.13 0.03 -0.04 2.02 2.14 1wg7A17 GLN 14 HG2 0.00 -0.09 -0.20 -0.04 2.40 2.07 1wg7A17 GLN 14 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 1wg7A17 GLN 14 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.83 1wg7A17 GLN 14 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1wg7A17 LYS 15 H 0.01 0.10 0.16 -0.55 8.42 8.14 1wg7A17 LYS 15 HA 0.02 0.09 0.45 -0.75 4.32 4.13 1wg7A17 LYS 15 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1wg7A17 LYS 15 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 1wg7A17 LYS 15 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 1wg7A17 LYS 15 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1wg7A17 LYS 15 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1wg7A17 LYS 15 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1wg7A17 LYS 15 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1wg7A17 LYS 15 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 1wg7A17 GLY 16 H 0.04 0.20 0.05 -0.55 8.43 8.17 1wg7A17 GLY 16 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 1wg7A17 GLY 16 HA3 0.03 0.07 0.55 -0.51 4.01 4.15 1wg7A17 GLY 17 H 0.05 0.26 0.10 -0.55 8.43 8.29 1wg7A17 GLY 17 HA2 0.17 0.03 0.45 -0.51 4.01 4.15 1wg7A17 GLY 17 HA3 0.10 0.11 0.39 -0.51 4.01 4.10 1wg7A17 ILE 18 H 0.39 0.16 0.15 -0.55 8.25 8.41 1wg7A17 ILE 18 HA 0.09 0.25 0.95 -0.75 4.18 4.71 1wg7A17 ILE 18 HB 0.03 -0.03 -0.01 -0.04 1.89 1.85 1wg7A17 ILE 18 HG12 0.01 0.08 -0.15 -0.04 1.49 1.39 1wg7A17 ILE 18 HG13 0.04 -0.15 -0.30 -0.04 1.21 0.76 1wg7A17 ILE 18 HG23 0.01 0.02 0.10 -0.04 0.93 1.02 1wg7A17 ILE 18 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 1wg7A17 THR 19 H 0.07 0.28 0.21 -0.55 8.28 8.30 1wg7A17 THR 19 HA 0.17 -0.03 0.28 -0.75 4.39 4.06 1wg7A17 THR 19 HB 0.07 0.19 0.37 -0.04 4.32 4.90 1wg7A17 THR 19 HG23 0.07 0.00 -0.43 -0.04 1.22 0.81 1wg7A17 LYS 20 H 0.05 0.35 0.29 -0.55 8.42 8.56 1wg7A17 LYS 20 HA -0.07 0.08 0.41 -0.75 4.32 3.98 1wg7A17 LYS 20 HB2 -0.38 -0.00 0.23 -0.04 1.87 1.68 1wg7A17 LYS 20 HB3 -0.30 0.12 -0.33 -0.04 1.79 1.24 1wg7A17 LYS 20 HG2 -1.38 -0.10 -0.23 -0.04 1.46 -0.29 1wg7A17 LYS 20 HG3 -1.60 0.16 -0.30 -0.04 1.46 -0.32 1wg7A17 LYS 20 HD2 -0.75 0.05 -0.15 -0.04 1.69 0.79 1wg7A17 LYS 20 HD3 -1.75 -0.11 -0.22 -0.04 1.68 -0.45 1wg7A17 LYS 20 HE2 -1.42 -0.17 -0.11 -0.04 2.99 1.24 1wg7A17 LYS 20 HE3 -2.15 0.15 -0.07 -0.04 2.99 0.88 1wg7A17 HIS 21 H -0.11 0.23 0.24 -0.55 8.41 8.23 1wg7A17 HIS 21 HA 0.33 0.41 0.82 -0.75 4.63 5.44 1wg7A17 HIS 21 HB2 0.06 -0.05 -0.15 -0.04 3.26 3.08 1wg7A17 HIS 21 HB3 0.12 -0.04 0.05 -0.04 3.20 3.29 1wg7A17 HIS 21 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 1wg7A17 HIS 21 HE1 -0.71 0.03 -0.34 -0.04 7.75 6.68 1wg7A17 GLY 22 H 0.26 0.16 0.13 -0.55 8.43 8.44 1wg7A17 GLY 22 HA2 0.58 -0.03 0.40 -0.51 4.01 4.45 1wg7A17 GLY 22 HA3 0.49 0.19 0.80 -0.51 4.01 4.97 1wg7A17 TRP 23 H 0.82 0.12 0.15 -0.55 7.97 8.51 1wg7A17 TRP 23 HA 0.35 0.08 0.48 -0.75 4.62 4.77 1wg7A17 TRP 23 HB2 0.19 -0.05 0.15 -0.04 3.23 3.48 1wg7A17 TRP 23 HB3 0.10 0.11 -0.12 -0.04 3.23 3.28 1wg7A17 TRP 23 HD1 0.34 -0.09 0.05 -0.04 7.22 7.48 1wg7A17 TRP 23 HE1 -0.50 -0.01 -0.01 -0.04 10.20 9.64 1wg7A17 TRP 23 HE3 0.02 0.04 -0.32 -0.04 7.59 7.29 1wg7A17 TRP 23 HZ2 -0.18 -0.12 0.04 -0.04 7.44 7.14 1wg7A17 TRP 23 HZ3 0.03 0.18 0.08 -0.04 7.13 7.38 1wg7A17 TRP 23 HH2 0.00 0.03 0.13 -0.04 7.19 7.31 1wg7A17 LEU 24 H -0.16 0.56 0.46 -0.55 8.37 8.68 1wg7A17 LEU 24 HA 0.04 0.22 0.97 -0.75 4.35 4.82 1wg7A17 LEU 24 HB2 -1.63 0.03 0.07 -0.04 1.64 0.08 1wg7A17 LEU 24 HB3 -2.18 -0.03 -0.04 -0.04 1.64 -0.66 1wg7A17 LEU 24 HG -0.21 -0.05 -0.11 -0.04 1.64 1.23 1wg7A17 LEU 24 HD13 0.40 0.06 -0.17 -0.04 0.93 1.17 1wg7A17 LEU 24 HD23 -0.73 -0.02 -0.09 -0.04 0.89 0.01 1wg7A17 TYR 25 H 0.06 0.37 0.29 -0.55 8.29 8.45 1wg7A17 TYR 25 HA 0.02 0.33 1.17 -0.75 4.56 5.32 1wg7A17 TYR 25 HB2 0.08 0.03 0.23 -0.04 3.06 3.35 1wg7A17 TYR 25 HB3 0.33 0.03 -0.05 -0.04 2.98 3.25 1wg7A17 TYR 25 HD2 0.12 0.04 -0.23 -0.04 7.15 7.03 1wg7A17 TYR 25 HE2 0.10 -0.02 -0.15 -0.04 6.85 6.74 1wg7A17 LYS 26 H -0.04 0.23 0.20 -0.55 8.42 8.26 1wg7A17 LYS 26 HA -0.09 0.04 0.52 -0.75 4.32 4.04 1wg7A17 LYS 26 HB2 -0.24 -0.03 0.05 -0.04 1.87 1.61 1wg7A17 LYS 26 HB3 -0.30 0.05 -0.00 -0.04 1.79 1.49 1wg7A17 LYS 26 HG2 -0.21 -0.07 0.09 -0.04 1.46 1.23 1wg7A17 LYS 26 HG3 -0.31 -0.07 -0.05 -0.04 1.46 0.98 1wg7A17 LYS 26 HD2 -0.64 -0.05 -0.06 -0.04 1.69 0.90 1wg7A17 LYS 26 HD3 -1.54 -0.01 -0.08 -0.04 1.68 0.02 1wg7A17 LYS 26 HE2 -0.25 0.03 -0.09 -0.04 2.99 2.65 1wg7A17 LYS 26 HE3 -0.12 0.05 0.01 -0.04 2.99 2.89 1wg7A17 GLY 27 H -0.17 0.01 0.20 -0.55 8.43 7.93 1wg7A17 GLY 27 HA2 -0.36 0.12 0.46 -0.51 4.01 3.72 1wg7A17 GLY 27 HA3 -0.68 0.08 0.42 -0.51 4.01 3.32 1wg7A17 ASN 28 H -0.28 0.38 0.06 -0.55 8.53 8.15 1wg7A17 ASN 28 HA -0.08 -0.07 0.58 -0.75 4.76 4.44 1wg7A17 ASN 28 HB2 -0.06 0.06 0.08 -0.04 2.88 2.92 1wg7A17 ASN 28 HB3 -0.06 0.11 0.05 -0.04 2.79 2.85 1wg7A17 ASN 28 HD21 -0.10 0.01 -0.14 -0.04 7.03 6.76 1wg7A17 ASN 28 HD22 -0.15 -0.20 -0.42 -0.04 7.74 6.92 1wg7A17 MET 29 H -0.05 0.04 0.09 -0.55 8.47 8.00 1wg7A17 MET 29 HA -0.00 0.07 0.46 -0.75 4.52 4.29 1wg7A17 MET 29 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.12 1wg7A17 MET 29 HB3 -0.01 0.03 -0.10 -0.04 2.03 1.91 1wg7A17 MET 29 HG2 0.01 0.05 0.01 -0.04 2.63 2.66 1wg7A17 MET 29 HG3 0.03 0.02 0.10 -0.04 2.56 2.66 1wg7A17 MET 29 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.07 1wg7A17 ASN 30 H 0.01 0.26 0.23 -0.55 8.53 8.49 1wg7A17 ASN 30 HA -0.01 0.12 0.60 -0.75 4.76 4.72 1wg7A17 ASN 30 HB2 0.00 -0.12 -0.89 -0.04 2.88 1.83 1wg7A17 ASN 30 HB3 -0.00 -0.18 -0.13 -0.04 2.79 2.43 1wg7A17 ASN 30 HD21 -0.04 -0.16 -0.17 -0.04 7.03 6.62 1wg7A17 ASN 30 HD22 -0.03 0.06 -0.13 -0.04 7.74 7.60 1wg7A17 SER 31 H -0.00 0.11 0.06 -0.55 8.46 8.08 1wg7A17 SER 31 HA 0.00 0.06 0.33 -0.75 4.49 4.12 1wg7A17 SER 31 HB2 -0.00 0.06 0.13 -0.04 3.95 4.10 1wg7A17 SER 31 HB3 -0.00 -0.05 0.19 -0.04 3.93 4.03 1wg7A17 ALA 32 H 0.00 0.02 0.02 -0.55 8.40 7.90 1wg7A17 ALA 32 HA 0.01 0.13 0.34 -0.75 4.34 4.06 1wg7A17 ALA 32 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1wg7A17 ILE 33 H 0.01 0.09 0.19 -0.55 8.25 8.00 1wg7A17 ILE 33 HA 0.03 0.31 0.82 -0.75 4.18 4.58 1wg7A17 ILE 33 HB 0.01 0.06 0.10 -0.04 1.89 2.03 1wg7A17 ILE 33 HG12 0.01 0.05 -0.02 -0.04 1.49 1.49 1wg7A17 ILE 33 HG13 0.03 -0.06 0.02 -0.04 1.21 1.16 1wg7A17 ILE 33 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 1wg7A17 ILE 33 HD13 0.01 0.05 -0.02 -0.04 0.88 0.87 1wg7A17 SER 34 H 0.02 0.11 0.14 -0.55 8.46 8.18 1wg7A17 SER 34 HA 0.04 0.13 0.34 -0.75 4.49 4.24 1wg7A17 SER 34 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1wg7A17 SER 34 HB3 0.02 0.10 0.06 -0.04 3.93 4.07 1wg7A17 VAL 35 H 0.02 -0.08 -0.99 -0.55 8.24 6.64 1wg7A17 VAL 35 HA 0.01 0.20 0.65 -0.75 4.13 4.24 1wg7A17 VAL 35 HB 0.01 -0.02 -0.10 -0.04 2.12 1.96 1wg7A17 VAL 35 HG13 0.01 -0.00 -0.41 -0.04 0.97 0.53 1wg7A17 VAL 35 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.86 1wg7A17 THR 36 H 0.03 0.14 -0.36 -0.55 8.28 7.54 1wg7A17 THR 36 HA 0.01 0.11 0.48 -0.75 4.39 4.24 1wg7A17 THR 36 HB 0.04 0.17 0.36 -0.04 4.32 4.85 1wg7A17 THR 36 HG23 0.13 -0.03 -0.13 -0.04 1.22 1.15 1wg7A17 MET 37 H 0.09 0.24 -0.32 -0.55 8.47 7.93 1wg7A17 MET 37 HA 0.35 0.11 0.60 -0.75 4.52 4.82 1wg7A17 MET 37 HB2 0.14 0.06 -0.05 -0.04 2.15 2.26 1wg7A17 MET 37 HB3 0.37 -0.04 -0.06 -0.04 2.03 2.26 1wg7A17 MET 37 HG2 0.20 -0.05 -0.15 -0.04 2.63 2.58 1wg7A17 MET 37 HG3 0.10 0.02 -0.12 -0.04 2.56 2.52 1wg7A17 MET 37 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.97 1wg7A17 ARG 38 H 0.05 0.24 -0.19 -0.55 8.46 8.01 1wg7A17 ARG 38 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1wg7A17 ARG 38 HB2 -0.08 0.15 -0.20 -0.04 1.90 1.72 1wg7A17 ARG 38 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.70 1wg7A17 ARG 38 HG2 -0.01 0.10 -0.06 -0.04 1.67 1.65 1wg7A17 ARG 38 HG3 -0.05 0.10 -0.15 -0.04 1.67 1.53 1wg7A17 ARG 38 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 1wg7A17 ARG 38 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1wg7A17 SER 39 H -0.04 0.50 0.30 -0.55 8.46 8.67 1wg7A17 SER 39 HA 0.07 0.08 0.41 -0.75 4.49 4.30 1wg7A17 SER 39 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 1wg7A17 SER 39 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 1wg7A17 PHE 40 H 0.23 0.10 -0.07 -0.55 8.34 8.05 1wg7A17 PHE 40 HA 0.05 0.18 0.45 -0.75 4.62 4.55 1wg7A17 PHE 40 HB2 0.06 -0.09 0.10 -0.04 3.15 3.18 1wg7A17 PHE 40 HB3 0.15 -0.02 0.00 -0.04 3.06 3.15 1wg7A17 PHE 40 HD2 0.10 -0.04 -0.05 -0.04 7.28 7.24 1wg7A17 PHE 40 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.19 1wg7A17 PHE 40 HZ -0.03 -0.12 -0.14 -0.04 7.32 7.00 1wg7A17 LYS 41 H 0.04 0.27 0.35 -0.55 8.42 8.52 1wg7A17 LYS 41 HA 0.08 0.13 0.98 -0.75 4.32 4.76 1wg7A17 LYS 41 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1wg7A17 LYS 41 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 1wg7A17 LYS 41 HG2 0.07 0.08 -0.14 -0.04 1.46 1.44 1wg7A17 LYS 41 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.43 1wg7A17 LYS 41 HD2 0.06 -0.01 0.03 -0.04 1.69 1.73 1wg7A17 LYS 41 HD3 0.06 -0.06 0.11 -0.04 1.68 1.75 1wg7A17 LYS 41 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 1wg7A17 LYS 41 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 1wg7A17 ARG 42 H -0.08 0.17 0.17 -0.55 8.46 8.16 1wg7A17 ARG 42 HA -0.49 0.29 1.10 -0.75 4.34 4.49 1wg7A17 ARG 42 HB2 -1.81 -0.00 -0.08 -0.04 1.90 -0.03 1wg7A17 ARG 42 HB3 -0.19 -0.04 0.11 -0.04 1.80 1.64 1wg7A17 ARG 42 HG2 0.30 0.01 -0.36 -0.04 1.67 1.57 1wg7A17 ARG 42 HG3 -0.55 0.03 -0.37 -0.04 1.67 0.75 1wg7A17 ARG 42 HD2 0.03 0.00 -0.08 -0.04 3.22 3.14 1wg7A17 ARG 42 HD3 0.17 -0.04 -0.10 -0.04 3.22 3.21 1wg7A17 ARG 43 H -0.01 0.74 0.40 -0.55 8.46 9.03 1wg7A17 ARG 43 HA -0.05 0.24 0.93 -0.75 4.34 4.70 1wg7A17 ARG 43 HB2 0.19 -0.10 -0.14 -0.04 1.90 1.80 1wg7A17 ARG 43 HB3 0.10 0.26 -0.13 -0.04 1.80 1.99 1wg7A17 ARG 43 HG2 0.08 0.22 -0.50 -0.04 1.67 1.43 1wg7A17 ARG 43 HG3 0.03 -0.04 -0.37 -0.04 1.67 1.25 1wg7A17 ARG 43 HD2 0.18 -0.03 -0.29 -0.04 3.22 3.04 1wg7A17 ARG 43 HD3 0.09 -0.01 -0.07 -0.04 3.22 3.19 1wg7A17 PHE 44 H -0.60 0.39 0.07 -0.55 8.34 7.65 1wg7A17 PHE 44 HA -0.55 -0.07 0.42 -0.75 4.62 3.67 1wg7A17 PHE 44 HB2 -1.43 -0.02 -0.13 -0.04 3.15 1.53 1wg7A17 PHE 44 HB3 -0.29 0.09 -0.01 -0.04 3.06 2.80 1wg7A17 PHE 44 HD2 -0.48 0.06 -0.09 -0.04 7.28 6.73 1wg7A17 PHE 44 HE2 -0.31 0.01 0.01 -0.04 7.38 7.05 1wg7A17 PHE 44 HZ -0.50 0.02 -0.01 -0.04 7.32 6.79 1wg7A17 PHE 45 H 0.21 0.47 0.29 -0.55 8.34 8.76 1wg7A17 PHE 45 HA -0.03 0.06 0.72 -0.75 4.62 4.61 1wg7A17 PHE 45 HB2 -0.11 0.25 0.24 -0.04 3.15 3.49 1wg7A17 PHE 45 HB3 -0.66 -0.05 -0.11 -0.04 3.06 2.21 1wg7A17 PHE 45 HD2 -0.48 0.00 -0.27 -0.04 7.28 6.49 1wg7A17 PHE 45 HE2 -0.39 -0.00 -0.13 -0.04 7.38 6.82 1wg7A17 PHE 45 HZ -0.49 -0.02 -0.18 -0.04 7.32 6.59 1wg7A17 HIS 46 H 0.01 0.66 0.24 -0.55 8.41 8.78 1wg7A17 HIS 46 HA -1.47 0.13 1.03 -0.75 4.63 3.57 1wg7A17 HIS 46 HB2 0.04 -0.06 0.07 -0.04 3.26 3.27 1wg7A17 HIS 46 HB3 0.08 0.24 0.27 -0.04 3.20 3.76 1wg7A17 HIS 46 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.89 1wg7A17 HIS 46 HE1 0.02 0.02 0.05 -0.04 7.75 7.80 1wg7A17 LEU 47 H -0.06 0.35 0.35 -0.55 8.37 8.46 1wg7A17 LEU 47 HA -0.07 0.18 1.10 -0.75 4.35 4.80 1wg7A17 LEU 47 HB2 0.58 -0.01 -0.06 -0.04 1.64 2.10 1wg7A17 LEU 47 HB3 0.19 -0.14 0.28 -0.04 1.64 1.93 1wg7A17 LEU 47 HG 0.38 -0.06 -0.12 -0.04 1.64 1.79 1wg7A17 LEU 47 HD13 0.18 -0.00 -0.31 -0.04 0.93 0.75 1wg7A17 LEU 47 HD23 0.26 0.00 -0.11 -0.04 0.89 1.00 1wg7A17 ILE 48 H -0.19 0.43 0.36 -0.55 8.25 8.30 1wg7A17 ILE 48 HA -0.26 0.18 0.85 -0.75 4.18 4.20 1wg7A17 ILE 48 HB -0.30 0.06 0.03 -0.04 1.89 1.65 1wg7A17 ILE 48 HG12 -0.16 -0.08 -0.38 -0.04 1.49 0.82 1wg7A17 ILE 48 HG13 -0.18 0.07 -0.08 -0.04 1.21 0.98 1wg7A17 ILE 48 HG23 -0.38 -0.00 -0.11 -0.04 0.93 0.39 1wg7A17 ILE 48 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 1wg7A17 GLN 49 H -0.37 0.20 0.18 -0.55 8.47 7.94 1wg7A17 GLN 49 HA -0.93 -0.02 0.88 -0.75 4.36 3.54 1wg7A17 GLN 49 HB2 -1.30 -0.08 0.10 -0.04 2.15 0.82 1wg7A17 GLN 49 HB3 -0.33 -0.04 0.23 -0.04 2.02 1.85 1wg7A17 GLN 49 HG2 -0.09 0.36 -0.23 -0.04 2.40 2.40 1wg7A17 GLN 49 HG3 0.02 0.19 -0.10 -0.04 2.39 2.46 1wg7A17 GLN 49 HE21 0.15 0.14 0.09 -0.04 6.97 7.31 1wg7A17 GLN 49 HE22 0.12 -0.05 0.06 -0.04 7.69 7.78 1wg7A17 LEU 50 H -0.10 0.29 0.37 -0.55 8.37 8.39 1wg7A17 LEU 50 HA -0.06 0.02 0.27 -0.75 4.35 3.83 1wg7A17 LEU 50 HB2 0.02 -0.02 -0.08 -0.04 1.64 1.51 1wg7A17 LEU 50 HB3 -0.01 -0.15 0.11 -0.04 1.64 1.54 1wg7A17 LEU 50 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 1wg7A17 LEU 50 HD13 0.07 -0.05 -0.43 -0.04 0.93 0.48 1wg7A17 LEU 50 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1wg7A17 GLY 51 H -0.02 0.04 0.13 -0.55 8.43 8.03 1wg7A17 GLY 51 HA2 -0.01 0.22 0.58 -0.51 4.01 4.29 1wg7A17 GLY 51 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1wg7A17 ASP 52 H -0.00 0.04 0.09 -0.55 8.40 7.98 1wg7A17 ASP 52 HA 0.00 0.12 0.32 -0.75 4.63 4.32 1wg7A17 ASP 52 HB2 0.00 -0.11 0.11 -0.04 2.71 2.67 1wg7A17 ASP 52 HB3 0.01 -0.01 -0.08 -0.04 2.70 2.59 1wg7A17 GLY 53 H 0.03 -0.08 -1.14 -0.55 8.43 6.70 1wg7A17 GLY 53 HA2 0.07 0.13 0.20 -0.51 4.01 3.89 1wg7A17 GLY 53 HA3 0.06 0.17 0.74 -0.51 4.01 4.48 1wg7A17 SER 54 H 0.07 0.01 -0.20 -0.55 8.46 7.80 1wg7A17 SER 54 HA 0.17 0.14 0.34 -0.75 4.49 4.39 1wg7A17 SER 54 HB2 0.08 -0.05 -0.00 -0.04 3.95 3.93 1wg7A17 SER 54 HB3 0.11 -0.09 0.14 -0.04 3.93 4.04 1wg7A17 TYR 55 H 0.27 0.09 0.17 -0.55 8.29 8.26 1wg7A17 TYR 55 HA 0.01 0.14 1.13 -0.75 4.56 5.09 1wg7A17 TYR 55 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 1wg7A17 TYR 55 HB3 0.04 -0.04 0.03 -0.04 2.98 2.97 1wg7A17 TYR 55 HD2 0.04 -0.07 -0.37 -0.04 7.15 6.71 1wg7A17 TYR 55 HE2 0.02 0.12 -0.21 -0.04 6.85 6.74 1wg7A17 ASN 56 H 0.02 0.60 0.36 -0.55 8.53 8.95 1wg7A17 ASN 56 HA 0.06 0.21 0.91 -0.75 4.76 5.18 1wg7A17 ASN 56 HB2 -0.02 0.02 -0.04 -0.04 2.88 2.79 1wg7A17 ASN 56 HB3 -0.05 -0.01 -0.09 -0.04 2.79 2.60 1wg7A17 ASN 56 HD21 0.04 0.02 -0.11 -0.04 7.03 6.94 1wg7A17 ASN 56 HD22 0.18 -0.01 -0.12 -0.04 7.74 7.76 1wg7A17 LEU 57 H -0.07 0.18 0.27 -0.55 8.37 8.20 1wg7A17 LEU 57 HA -0.12 0.28 0.91 -0.75 4.35 4.66 1wg7A17 LEU 57 HB2 -0.07 -0.04 0.04 -0.04 1.64 1.53 1wg7A17 LEU 57 HB3 -0.23 -0.07 0.19 -0.04 1.64 1.49 1wg7A17 LEU 57 HG -0.53 0.01 -0.24 -0.04 1.64 0.84 1wg7A17 LEU 57 HD13 -0.46 0.00 -0.34 -0.04 0.93 0.09 1wg7A17 LEU 57 HD23 -0.43 -0.01 -0.11 -0.04 0.89 0.30 1wg7A17 ASN 58 H -0.19 0.64 0.39 -0.55 8.53 8.83 1wg7A17 ASN 58 HA -0.44 0.34 1.13 -0.75 4.76 5.03 1wg7A17 ASN 58 HB2 0.07 -0.04 0.17 -0.04 2.88 3.04 1wg7A17 ASN 58 HB3 -0.33 0.03 0.05 -0.04 2.79 2.50 1wg7A17 ASN 58 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.92 1wg7A17 ASN 58 HD22 -0.12 -0.01 -0.04 -0.04 7.74 7.53 1wg7A17 PHE 59 H -0.96 0.36 0.24 -0.55 8.34 7.43 1wg7A17 PHE 59 HA -0.11 0.19 1.15 -0.75 4.62 5.09 1wg7A17 PHE 59 HB2 -0.28 0.08 -0.26 -0.04 3.15 2.65 1wg7A17 PHE 59 HB3 -1.48 -0.08 -0.09 -0.04 3.06 1.36 1wg7A17 PHE 59 HD2 -0.55 0.04 -0.17 -0.04 7.28 6.56 1wg7A17 PHE 59 HE2 -0.36 0.03 -0.23 -0.04 7.38 6.78 1wg7A17 PHE 59 HZ -0.26 0.09 -0.19 -0.04 7.32 6.91 1wg7A17 TYR 60 H 0.36 0.61 0.33 -0.55 8.29 9.04 1wg7A17 TYR 60 HA -0.07 0.04 0.94 -0.75 4.56 4.72 1wg7A17 TYR 60 HB2 0.08 0.17 0.07 -0.04 3.06 3.33 1wg7A17 TYR 60 HB3 0.00 -0.05 0.01 -0.04 2.98 2.91 1wg7A17 TYR 60 HD2 0.01 0.06 -0.11 -0.04 7.15 7.07 1wg7A17 TYR 60 HE2 0.03 0.20 -0.22 -0.04 6.85 6.81 1wg7A17 LYS 61 H 0.08 0.18 0.16 -0.55 8.42 8.29 1wg7A17 LYS 61 HA 0.06 0.08 0.45 -0.75 4.32 4.16 1wg7A17 LYS 61 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 1wg7A17 LYS 61 HB3 0.07 -0.01 0.08 -0.04 1.79 1.89 1wg7A17 LYS 61 HG2 0.10 -0.01 0.03 -0.04 1.46 1.55 1wg7A17 LYS 61 HG3 0.08 0.02 0.08 -0.04 1.46 1.60 1wg7A17 LYS 61 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1wg7A17 LYS 61 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1wg7A17 LYS 61 HE2 0.06 0.01 0.02 -0.04 2.99 3.04 1wg7A17 LYS 61 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1wg7A17 ASP 62 H 0.09 0.13 -0.13 -0.55 8.40 7.94 1wg7A17 ASP 62 HA 0.02 0.26 0.94 -0.75 4.63 5.09 1wg7A17 ASP 62 HB2 0.07 -0.19 0.15 -0.04 2.71 2.70 1wg7A17 ASP 62 HB3 0.13 0.09 0.01 -0.04 2.70 2.88 1wg7A17 GLU 63 H -0.00 0.14 0.12 -0.55 8.60 8.31 1wg7A17 GLU 63 HA -0.42 0.09 0.39 -0.75 4.29 3.60 1wg7A17 GLU 63 HB2 -0.15 -0.00 0.09 -0.04 2.09 1.99 1wg7A17 GLU 63 HB3 -0.43 0.02 0.04 -0.04 1.99 1.59 1wg7A17 GLU 63 HG2 -0.61 0.00 0.03 -0.04 2.34 1.72 1wg7A17 GLU 63 HG3 -0.20 -0.04 0.05 -0.04 2.34 2.11 1wg7A17 LYS 64 H -0.04 0.01 -0.10 -0.55 8.42 7.74 1wg7A17 LYS 64 HA -0.07 0.02 0.40 -0.75 4.32 3.91 1wg7A17 LYS 64 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1wg7A17 LYS 64 HB3 -0.02 0.10 0.06 -0.04 1.79 1.89 1wg7A17 LYS 64 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 1wg7A17 LYS 64 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.40 1wg7A17 LYS 64 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1wg7A17 LYS 64 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1wg7A17 LYS 64 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 1wg7A17 LYS 64 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1wg7A17 ILE 65 H -0.20 0.13 0.28 -0.55 8.25 7.91 1wg7A17 ILE 65 HA -0.49 0.14 0.52 -0.75 4.18 3.59 1wg7A17 ILE 65 HB -1.65 -0.04 0.14 -0.04 1.89 0.31 1wg7A17 ILE 65 HG12 -0.24 -0.04 0.04 -0.04 1.49 1.21 1wg7A17 ILE 65 HG13 -0.23 -0.06 0.09 -0.04 1.21 0.97 1wg7A17 ILE 65 HG23 -0.64 0.07 0.03 -0.04 0.93 0.35 1wg7A17 ILE 65 HD13 -0.46 0.02 0.06 -0.04 0.88 0.46 1wg7A17 SER 66 H -0.17 0.16 0.05 -0.55 8.46 7.95 1wg7A17 SER 66 HA 0.04 0.01 0.39 -0.75 4.49 4.17 1wg7A17 SER 66 HB2 -0.03 -0.09 -0.35 -0.04 3.95 3.44 1wg7A17 SER 66 HB3 0.01 0.12 0.33 -0.04 3.93 4.35 1wg7A17 LYS 67 H 0.10 0.42 -0.65 -0.55 8.42 7.73 1wg7A17 LYS 67 HA 0.06 0.06 0.34 -0.75 4.32 4.03 1wg7A17 LYS 67 HB2 0.12 0.06 -0.02 -0.04 1.87 1.99 1wg7A17 LYS 67 HB3 0.05 -0.12 0.15 -0.04 1.79 1.83 1wg7A17 LYS 67 HG2 0.04 0.07 0.03 -0.04 1.46 1.56 1wg7A17 LYS 67 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1wg7A17 LYS 67 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1wg7A17 LYS 67 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1wg7A17 LYS 67 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1wg7A17 LYS 67 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1wg7A17 GLU 68 H 0.02 0.06 0.10 -0.55 8.60 8.23 1wg7A17 GLU 68 HA -0.05 0.15 0.49 -0.75 4.29 4.12 1wg7A17 GLU 68 HB2 -0.03 -0.08 0.14 -0.04 2.09 2.08 1wg7A17 GLU 68 HB3 -0.09 0.13 -0.03 -0.04 1.99 1.96 1wg7A17 GLU 68 HG2 -0.04 0.05 0.03 -0.04 2.34 2.33 1wg7A17 GLU 68 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1wg7A17 PRO 69 HA -0.97 0.05 0.44 -0.51 4.44 3.45 1wg7A17 PRO 69 HB2 -0.74 0.01 -0.04 -0.04 2.28 1.47 1wg7A17 PRO 69 HB3 -1.21 0.01 -0.05 -0.04 2.02 0.72 1wg7A17 PRO 69 HG2 -0.31 -0.01 -0.06 -0.04 2.03 1.61 1wg7A17 PRO 69 HG3 -0.26 0.04 -0.00 -0.04 2.03 1.77 1wg7A17 PRO 69 HD2 -0.18 0.06 0.15 -0.04 3.68 3.67 1wg7A17 PRO 69 HD3 -0.12 0.28 0.23 -0.04 3.65 3.99 1wg7A17 LYS 70 H -0.70 0.46 0.32 -0.55 8.42 7.95 1wg7A17 LYS 70 HA -0.22 0.11 0.57 -0.75 4.32 4.03 1wg7A17 LYS 70 HB2 -0.12 0.10 0.09 -0.04 1.87 1.90 1wg7A17 LYS 70 HB3 0.09 -0.02 0.06 -0.04 1.79 1.89 1wg7A17 LYS 70 HG2 -0.15 -0.03 0.07 -0.04 1.46 1.31 1wg7A17 LYS 70 HG3 0.01 -0.07 -0.04 -0.04 1.46 1.33 1wg7A17 LYS 70 HD2 0.05 -0.02 0.00 -0.04 1.69 1.67 1wg7A17 LYS 70 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1wg7A17 LYS 70 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.92 1wg7A17 LYS 70 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1wg7A17 GLY 71 H -1.40 0.23 0.11 -0.55 8.43 6.82 1wg7A17 GLY 71 HA2 -0.38 0.11 0.36 -0.51 4.01 3.59 1wg7A17 GLY 71 HA3 -0.38 0.06 0.34 -0.51 4.01 3.52 1wg7A17 SER 72 H -0.29 0.28 0.20 -0.55 8.46 8.09 1wg7A17 SER 72 HA -0.36 0.45 0.88 -0.75 4.49 4.71 1wg7A17 SER 72 HB2 -0.13 0.00 -0.09 -0.04 3.95 3.69 1wg7A17 SER 72 HB3 -0.10 -0.04 -0.13 -0.04 3.93 3.61 1wg7A17 ILE 73 H -0.21 0.14 0.19 -0.55 8.25 7.81 1wg7A17 ILE 73 HA -0.44 0.22 1.00 -0.75 4.18 4.21 1wg7A17 ILE 73 HB -0.17 -0.11 0.18 -0.04 1.89 1.75 1wg7A17 ILE 73 HG12 -1.01 -0.00 -0.05 -0.04 1.49 0.38 1wg7A17 ILE 73 HG13 -0.71 0.08 -0.47 -0.04 1.21 0.07 1wg7A17 ILE 73 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 1wg7A17 ILE 73 HD13 -0.38 0.02 -0.06 -0.04 0.88 0.42 1wg7A17 PHE 74 H -0.38 0.24 0.07 -0.55 8.34 7.71 1wg7A17 PHE 74 HA 0.03 0.19 0.64 -0.75 4.62 4.73 1wg7A17 PHE 74 HB2 0.06 -0.05 0.23 -0.04 3.15 3.35 1wg7A17 PHE 74 HB3 0.03 0.06 0.11 -0.04 3.06 3.22 1wg7A17 PHE 74 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 1wg7A17 PHE 74 HE2 0.00 0.04 -0.06 -0.04 7.38 7.32 1wg7A17 PHE 74 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 1wg7A17 LEU 75 H 0.14 0.54 0.17 -0.55 8.37 8.68 1wg7A17 LEU 75 HA 0.12 0.01 0.30 -0.75 4.35 4.02 1wg7A17 LEU 75 HB2 0.14 0.02 0.04 -0.04 1.64 1.80 1wg7A17 LEU 75 HB3 0.10 0.08 -0.04 -0.04 1.64 1.74 1wg7A17 LEU 75 HG 0.12 0.12 -0.18 -0.04 1.64 1.66 1wg7A17 LEU 75 HD13 0.18 -0.01 -0.14 -0.04 0.93 0.92 1wg7A17 LEU 75 HD23 0.08 -0.06 -0.13 -0.04 0.89 0.74 1wg7A17 ASP 76 H 0.13 0.12 -0.22 -0.55 8.40 7.88 1wg7A17 ASP 76 HA 0.06 0.09 0.27 -0.75 4.63 4.30 1wg7A17 ASP 76 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 1wg7A17 ASP 76 HB3 0.07 -0.09 0.08 -0.04 2.70 2.72 1wg7A17 SER 77 H 0.15 0.50 -0.60 -0.55 8.46 7.96 1wg7A17 SER 77 HA 0.06 0.23 0.82 -0.75 4.49 4.84 1wg7A17 SER 77 HB2 0.19 -0.04 0.10 -0.04 3.95 4.16 1wg7A17 SER 77 HB3 0.10 -0.14 0.09 -0.04 3.93 3.93 1wg7A17 CYS 78 H 0.12 0.15 0.09 -0.55 8.50 8.31 1wg7A17 CYS 78 HA 0.08 -0.12 0.33 -0.75 4.58 4.12 1wg7A17 CYS 78 HB2 0.11 -0.18 -0.04 -0.04 2.97 2.82 1wg7A17 CYS 78 HB3 0.10 0.14 0.10 -0.04 2.97 3.26 1wg7A17 MET 79 H 0.05 0.79 0.54 -0.55 8.47 9.30 1wg7A17 MET 79 HA 0.06 0.15 0.60 -0.75 4.52 4.57 1wg7A17 MET 79 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 1wg7A17 MET 79 HB3 0.04 -0.07 0.08 -0.04 2.03 2.04 1wg7A17 MET 79 HG2 0.04 0.13 -0.03 -0.04 2.63 2.73 1wg7A17 MET 79 HG3 0.03 -0.04 -0.40 -0.04 2.56 2.11 1wg7A17 MET 79 HE3 0.02 0.00 0.03 -0.04 2.10 2.11 1wg7A17 GLY 80 H 0.07 0.22 0.09 -0.55 8.43 8.26 1wg7A17 GLY 80 HA2 0.07 0.05 0.23 -0.51 4.01 3.85 1wg7A17 GLY 80 HA3 0.06 0.14 0.47 -0.51 4.01 4.17 1wg7A17 VAL 81 H 0.08 0.23 0.14 -0.55 8.24 8.14 1wg7A17 VAL 81 HA 0.14 0.17 1.08 -0.75 4.13 4.76 1wg7A17 VAL 81 HB 0.10 0.06 0.14 -0.04 2.12 2.39 1wg7A17 VAL 81 HG13 0.28 0.02 -0.13 -0.04 0.97 1.10 1wg7A17 VAL 81 HG23 0.16 -0.04 -0.24 -0.04 0.95 0.80 1wg7A17 VAL 82 H 0.13 0.64 0.35 -0.55 8.24 8.80 1wg7A17 VAL 82 HA 0.08 0.19 0.84 -0.75 4.13 4.49 1wg7A17 VAL 82 HB 0.06 0.02 0.16 -0.04 2.12 2.31 1wg7A17 VAL 82 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 1wg7A17 VAL 82 HG23 0.07 -0.03 0.05 -0.04 0.95 1.00 1wg7A17 GLN 83 H 0.07 0.16 0.21 -0.55 8.47 8.37 1wg7A17 GLN 83 HA 0.15 0.23 1.02 -0.75 4.36 5.00 1wg7A17 GLN 83 HB2 0.06 -0.02 0.13 -0.04 2.15 2.28 1wg7A17 GLN 83 HB3 0.07 0.01 -0.02 -0.04 2.02 2.03 1wg7A17 GLN 83 HG2 0.09 0.05 0.00 -0.04 2.40 2.50 1wg7A17 GLN 83 HG3 0.06 0.02 -0.10 -0.04 2.39 2.33 1wg7A17 GLN 83 HE21 0.09 0.01 -0.02 -0.04 6.97 7.01 1wg7A17 GLN 83 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.67 1wg7A17 ASN 84 H 0.13 0.65 0.45 -0.55 8.53 9.22 1wg7A17 ASN 84 HA 0.05 0.11 0.82 -0.75 4.76 4.99 1wg7A17 ASN 84 HB2 0.06 0.01 -0.22 -0.04 2.88 2.70 1wg7A17 ASN 84 HB3 0.09 0.09 -0.40 -0.04 2.79 2.53 1wg7A17 ASN 84 HD21 0.06 0.10 -0.22 -0.04 7.03 6.93 1wg7A17 ASN 84 HD22 0.05 -0.15 -0.05 -0.04 7.74 7.55 1wg7A17 ASN 85 H 0.01 0.08 0.15 -0.55 8.53 8.22 1wg7A17 ASN 85 HA -0.05 0.26 0.62 -0.75 4.76 4.83 1wg7A17 ASN 85 HB2 -0.02 -0.03 -0.17 -0.04 2.88 2.62 1wg7A17 ASN 85 HB3 -0.06 0.05 0.13 -0.04 2.79 2.87 1wg7A17 ASN 85 HD21 -0.16 0.07 0.07 -0.04 7.03 6.96 1wg7A17 ASN 85 HD22 -0.37 -0.06 0.08 -0.04 7.74 7.35 1wg7A17 LYS 86 H -0.01 -0.06 0.13 -0.55 8.42 7.93 1wg7A17 LYS 86 HA -0.03 0.24 0.80 -0.75 4.32 4.58 1wg7A17 LYS 86 HB2 0.01 -0.06 0.12 -0.04 1.87 1.89 1wg7A17 LYS 86 HB3 -0.00 0.07 0.01 -0.04 1.79 1.83 1wg7A17 LYS 86 HG2 -0.00 0.05 0.01 -0.04 1.46 1.47 1wg7A17 LYS 86 HG3 -0.01 0.09 -0.04 -0.04 1.46 1.45 1wg7A17 LYS 86 HD2 -0.00 -0.14 -0.17 -0.04 1.69 1.34 1wg7A17 LYS 86 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1wg7A17 LYS 86 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 1wg7A17 LYS 86 HE3 0.00 0.04 -0.04 -0.04 2.99 2.94 1wg7A17 VAL 87 H -0.00 -0.09 -0.01 -0.55 8.24 7.58 1wg7A17 VAL 87 HA -0.03 0.14 0.53 -0.75 4.13 4.02 1wg7A17 VAL 87 HB 0.04 -0.12 0.09 -0.04 2.12 2.09 1wg7A17 VAL 87 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.77 1wg7A17 VAL 87 HG23 0.09 0.01 -0.05 -0.04 0.95 0.97 1wg7A17 ARG 88 H -0.11 0.05 -0.05 -0.55 8.46 7.79 1wg7A17 ARG 88 HA -0.20 0.27 0.81 -0.75 4.34 4.46 1wg7A17 ARG 88 HB2 -0.52 -0.04 -0.11 -0.04 1.90 1.20 1wg7A17 ARG 88 HB3 -0.22 0.11 -0.25 -0.04 1.80 1.40 1wg7A17 ARG 88 HG2 -0.24 -0.13 0.06 -0.04 1.67 1.32 1wg7A17 ARG 88 HG3 -0.40 0.01 -0.07 -0.04 1.67 1.17 1wg7A17 ARG 88 HD2 -0.45 0.02 -0.15 -0.04 3.22 2.60 1wg7A17 ARG 88 HD3 -0.39 0.06 -0.07 -0.04 3.22 2.77 1wg7A17 ARG 89 H -0.16 0.15 0.03 -0.55 8.46 7.92 1wg7A17 ARG 89 HA -0.31 0.06 0.43 -0.75 4.34 3.77 1wg7A17 ARG 89 HB2 -0.15 0.01 0.11 -0.04 1.90 1.84 1wg7A17 ARG 89 HB3 -0.28 0.01 -0.09 -0.04 1.80 1.40 1wg7A17 ARG 89 HG2 -0.49 -0.01 0.03 -0.04 1.67 1.16 1wg7A17 ARG 89 HG3 -0.22 0.04 -0.01 -0.04 1.67 1.44 1wg7A17 ARG 89 HD2 -0.10 0.02 0.00 -0.04 3.22 3.10 1wg7A17 ARG 89 HD3 -0.66 -0.05 -0.03 -0.04 3.22 2.44 1wg7A17 PHE 90 H -0.37 0.12 0.20 -0.55 8.34 7.74 1wg7A17 PHE 90 HA 0.07 0.04 0.38 -0.75 4.62 4.35 1wg7A17 PHE 90 HB2 0.05 0.32 -0.06 -0.04 3.15 3.41 1wg7A17 PHE 90 HB3 0.08 -0.08 -0.04 -0.04 3.06 2.98 1wg7A17 PHE 90 HD2 0.01 0.16 -0.22 -0.04 7.28 7.20 1wg7A17 PHE 90 HE2 0.00 0.07 -0.01 -0.04 7.38 7.40 1wg7A17 PHE 90 HZ -0.00 0.05 0.01 -0.04 7.32 7.34 1wg7A17 ALA 91 H 0.13 0.50 0.23 -0.55 8.40 8.71 1wg7A17 ALA 91 HA 0.23 0.11 1.06 -0.75 4.34 4.99 1wg7A17 ALA 91 HB3 0.04 -0.00 -0.15 -0.04 1.41 1.26 1wg7A17 PHE 92 H -0.33 0.72 0.27 -0.55 8.34 8.44 1wg7A17 PHE 92 HA 0.07 0.05 0.89 -0.75 4.62 4.88 1wg7A17 PHE 92 HB2 0.08 0.08 0.01 -0.04 3.15 3.29 1wg7A17 PHE 92 HB3 0.09 0.01 -0.02 -0.04 3.06 3.09 1wg7A17 PHE 92 HD2 0.11 -0.05 -0.22 -0.04 7.28 7.08 1wg7A17 PHE 92 HE2 0.10 -0.06 -0.09 -0.04 7.38 7.29 1wg7A17 PHE 92 HZ 0.07 0.02 -0.08 -0.04 7.32 7.29 1wg7A17 GLU 93 H 0.13 0.20 0.01 -0.55 8.60 8.39 1wg7A17 GLU 93 HA -0.00 0.28 1.07 -0.75 4.29 4.88 1wg7A17 GLU 93 HB2 0.02 -0.01 -0.06 -0.04 2.09 1.99 1wg7A17 GLU 93 HB3 0.05 -0.02 0.01 -0.04 1.99 1.98 1wg7A17 GLU 93 HG2 0.02 -0.05 -0.35 -0.04 2.34 1.92 1wg7A17 GLU 93 HG3 0.00 0.06 -0.33 -0.04 2.34 2.03 1wg7A17 LEU 94 H 0.05 0.70 0.34 -0.55 8.37 8.92 1wg7A17 LEU 94 HA 0.13 0.18 0.88 -0.75 4.35 4.78 1wg7A17 LEU 94 HB2 0.23 -0.19 0.26 -0.04 1.64 1.91 1wg7A17 LEU 94 HB3 0.17 0.01 -0.02 -0.04 1.64 1.77 1wg7A17 LEU 94 HG 0.15 -0.04 -0.06 -0.04 1.64 1.66 1wg7A17 LEU 94 HD13 0.26 0.02 -0.21 -0.04 0.93 0.96 1wg7A17 LEU 94 HD23 0.04 0.07 -0.05 -0.04 0.89 0.91 1wg7A17 LYS 95 H 0.07 0.62 0.34 -0.55 8.42 8.90 1wg7A17 LYS 95 HA -0.01 0.08 0.66 -0.75 4.32 4.29 1wg7A17 LYS 95 HB2 0.04 0.06 0.20 -0.04 1.87 2.13 1wg7A17 LYS 95 HB3 0.02 0.07 0.07 -0.04 1.79 1.90 1wg7A17 LYS 95 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 1wg7A17 LYS 95 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1wg7A17 LYS 95 HD2 -0.00 0.08 -0.02 -0.04 1.69 1.70 1wg7A17 LYS 95 HD3 -0.00 -0.06 -0.21 -0.04 1.68 1.36 1wg7A17 LYS 95 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1wg7A17 LYS 95 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1wg7A17 MET 96 H -0.07 0.48 0.47 -0.55 8.47 8.81 1wg7A17 MET 96 HA 0.04 0.04 0.61 -0.75 4.52 4.45 1wg7A17 MET 96 HB2 -0.10 0.14 -0.06 -0.04 2.15 2.09 1wg7A17 MET 96 HB3 0.02 -0.16 0.03 -0.04 2.03 1.87 1wg7A17 MET 96 HG2 -0.22 0.24 0.03 -0.04 2.63 2.64 1wg7A17 MET 96 HG3 -0.32 -0.04 -0.13 -0.04 2.56 2.02 1wg7A17 MET 96 HE3 0.13 -0.02 -0.17 -0.04 2.10 2.00 1wg7A17 GLN 97 H 0.05 0.08 0.03 -0.55 8.47 8.10 1wg7A17 GLN 97 HA 0.01 0.23 0.90 -0.75 4.36 4.75 1wg7A17 GLN 97 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1wg7A17 GLN 97 HB3 0.04 0.36 0.17 -0.04 2.02 2.55 1wg7A17 GLN 97 HG2 0.05 -0.10 -0.16 -0.04 2.40 2.14 1wg7A17 GLN 97 HG3 0.02 -0.04 -0.16 -0.04 2.39 2.18 1wg7A17 GLN 97 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 1wg7A17 GLN 97 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1wg7A17 ASP 98 H 0.05 -0.02 -0.08 -0.55 8.40 7.80 1wg7A17 ASP 98 HA 0.03 0.21 0.57 -0.75 4.63 4.69 1wg7A17 ASP 98 HB2 0.17 -0.09 0.09 -0.04 2.71 2.83 1wg7A17 ASP 98 HB3 0.08 0.01 0.09 -0.04 2.70 2.84 1wg7A17 LYS 99 H -0.00 0.35 -0.87 -0.55 8.42 7.35 1wg7A17 LYS 99 HA -0.02 0.03 0.23 -0.75 4.32 3.80 1wg7A17 LYS 99 HB2 -0.01 -0.01 -0.24 -0.04 1.87 1.57 1wg7A17 LYS 99 HB3 -0.02 0.01 0.19 -0.04 1.79 1.93 1wg7A17 LYS 99 HG2 -0.01 0.02 0.05 -0.04 1.46 1.47 1wg7A17 LYS 99 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 1wg7A17 LYS 99 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1wg7A17 LYS 99 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1wg7A17 LYS 99 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1wg7A17 LYS 99 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1wg7A17 SER 100 H -0.07 0.25 -0.17 -0.55 8.46 7.92 1wg7A17 SER 100 HA -0.12 0.11 0.39 -0.75 4.49 4.12 1wg7A17 SER 100 HB2 -0.17 -0.11 -0.28 -0.04 3.95 3.34 1wg7A17 SER 100 HB3 -0.32 -0.08 0.04 -0.04 3.93 3.53 1wg7A17 SER 101 H -0.29 0.31 0.15 -0.55 8.46 8.08 1wg7A17 SER 101 HA -0.33 0.20 0.76 -0.75 4.49 4.37 1wg7A17 SER 101 HB2 -0.08 -0.07 -0.14 -0.04 3.95 3.62 1wg7A17 SER 101 HB3 -0.08 0.04 0.11 -0.04 3.93 3.95 1wg7A17 TYR 102 H -0.16 0.20 0.29 -0.55 8.29 8.07 1wg7A17 TYR 102 HA -0.10 0.30 0.87 -0.75 4.56 4.88 1wg7A17 TYR 102 HB2 -0.09 -0.08 0.11 -0.04 3.06 2.96 1wg7A17 TYR 102 HB3 -0.13 0.05 0.03 -0.04 2.98 2.89 1wg7A17 TYR 102 HD2 -0.10 0.05 0.02 -0.04 7.15 7.08 1wg7A17 TYR 102 HE2 -0.15 -0.03 -0.01 -0.04 6.85 6.62 1wg7A17 LEU 103 H -0.04 0.32 -0.13 -0.55 8.37 7.98 1wg7A17 LEU 103 HA -0.05 0.14 0.82 -0.75 4.35 4.51 1wg7A17 LEU 103 HB2 -0.04 -0.09 -0.06 -0.04 1.64 1.40 1wg7A17 LEU 103 HB3 -0.16 -0.10 -0.03 -0.04 1.64 1.30 1wg7A17 LEU 103 HG 0.16 0.09 -0.22 -0.04 1.64 1.63 1wg7A17 LEU 103 HD13 0.05 0.01 -0.22 -0.04 0.93 0.74 1wg7A17 LEU 103 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.87 1wg7A17 LEU 104 H -0.28 0.52 0.27 -0.55 8.37 8.34 1wg7A17 LEU 104 HA -0.26 0.28 0.73 -0.75 4.35 4.35 1wg7A17 LEU 104 HB2 -0.66 0.08 0.09 -0.04 1.64 1.11 1wg7A17 LEU 104 HB3 -1.48 -0.04 -0.04 -0.04 1.64 0.04 1wg7A17 LEU 104 HG -0.28 -0.01 -0.10 -0.04 1.64 1.21 1wg7A17 LEU 104 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.62 1wg7A17 LEU 104 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1wg7A17 ALA 105 H -0.18 0.13 0.23 -0.55 8.40 8.03 1wg7A17 ALA 105 HA 0.03 0.08 0.77 -0.75 4.34 4.47 1wg7A17 ALA 105 HB3 0.04 0.05 -0.12 -0.04 1.41 1.34 1wg7A17 ALA 106 H 0.31 0.48 0.20 -0.55 8.40 8.84 1wg7A17 ALA 106 HA 0.25 0.21 0.86 -0.75 4.34 4.90 1wg7A17 ALA 106 HB3 0.29 -0.01 -0.16 -0.04 1.41 1.49 1wg7A17 ASP 107 H 0.16 0.07 0.19 -0.55 8.40 8.27 1wg7A17 ASP 107 HA -0.00 0.24 0.66 -0.75 4.63 4.78 1wg7A17 ASP 107 HB2 0.17 0.04 0.12 -0.04 2.71 3.00 1wg7A17 ASP 107 HB3 0.08 -0.06 0.01 -0.04 2.70 2.69 1wg7A17 SER 108 H 0.05 0.02 0.07 -0.55 8.46 8.06 1wg7A17 SER 108 HA -0.19 0.32 0.84 -0.75 4.49 4.70 1wg7A17 SER 108 HB2 -0.05 0.16 -0.10 -0.04 3.95 3.92 1wg7A17 SER 108 HB3 -0.07 -0.16 0.06 -0.04 3.93 3.73 1wg7A17 GLU 109 H -1.10 0.25 0.11 -0.55 8.60 7.32 1wg7A17 GLU 109 HA -0.57 0.14 0.32 -0.75 4.29 3.42 1wg7A17 GLU 109 HB2 -0.24 0.06 0.00 -0.04 2.09 1.88 1wg7A17 GLU 109 HB3 -1.05 0.08 0.11 -0.04 1.99 1.09 1wg7A17 GLU 109 HG2 -0.40 -0.27 0.16 -0.04 2.34 1.78 1wg7A17 GLU 109 HG3 -0.21 0.07 0.00 -0.04 2.34 2.16 1wg7A17 VAL 110 H -0.21 0.12 -0.22 -0.55 8.24 7.37 1wg7A17 VAL 110 HA -0.09 0.12 0.41 -0.75 4.13 3.82 1wg7A17 VAL 110 HB -0.09 0.08 0.10 -0.04 2.12 2.17 1wg7A17 VAL 110 HG13 -0.07 0.00 0.03 -0.04 0.97 0.89 1wg7A17 VAL 110 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 1wg7A17 GLU 111 H -0.03 0.09 -0.06 -0.55 8.60 8.05 1wg7A17 GLU 111 HA 0.03 0.06 0.37 -0.75 4.29 4.00 1wg7A17 GLU 111 HB2 0.09 -0.14 0.21 -0.04 2.09 2.21 1wg7A17 GLU 111 HB3 0.24 0.04 0.09 -0.04 1.99 2.32 1wg7A17 GLU 111 HG2 0.20 0.08 0.12 -0.04 2.34 2.70 1wg7A17 GLU 111 HG3 0.07 -0.01 0.10 -0.04 2.34 2.46 1wg7A17 MET 112 H -0.01 0.21 -0.97 -0.55 8.47 7.16 1wg7A17 MET 112 HA 0.16 0.07 0.66 -0.75 4.52 4.66 1wg7A17 MET 112 HB2 0.25 0.06 -0.01 -0.04 2.15 2.41 1wg7A17 MET 112 HB3 0.04 0.08 0.13 -0.04 2.03 2.24 1wg7A17 MET 112 HG2 -0.11 -0.06 -0.18 -0.04 2.63 2.25 1wg7A17 MET 112 HG3 0.51 0.13 -0.43 -0.04 2.56 2.73 1wg7A17 MET 112 HE3 0.05 -0.02 -0.10 -0.04 2.10 1.98 1wg7A17 GLU 113 H -0.08 0.52 0.25 -0.55 8.60 8.73 1wg7A17 GLU 113 HA -0.14 0.10 0.65 -0.75 4.29 4.15 1wg7A17 GLU 113 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.01 1wg7A17 GLU 113 HB3 -0.06 0.04 0.06 -0.04 1.99 1.98 1wg7A17 GLU 113 HG2 -0.08 0.07 0.27 -0.04 2.34 2.55 1wg7A17 GLU 113 HG3 -0.08 -0.00 -0.32 -0.04 2.34 1.90 1wg7A17 GLU 114 H -0.10 1.07 0.18 -0.55 8.60 9.21 1wg7A17 GLU 114 HA -0.14 0.06 0.33 -0.75 4.29 3.78 1wg7A17 GLU 114 HB2 -0.30 0.00 0.06 -0.04 2.09 1.81 1wg7A17 GLU 114 HB3 -0.34 0.01 0.00 -0.04 1.99 1.62 1wg7A17 GLU 114 HG2 -0.11 -0.03 0.02 -0.04 2.34 2.18 1wg7A17 GLU 114 HG3 -0.10 -0.11 -0.49 -0.04 2.34 1.60 1wg7A17 TRP 115 H -0.02 0.29 -0.34 -0.55 7.97 7.35 1wg7A17 TRP 115 HA 0.02 0.01 0.39 -0.75 4.62 4.28 1wg7A17 TRP 115 HB2 -0.16 0.12 0.02 -0.04 3.23 3.17 1wg7A17 TRP 115 HB3 0.16 -0.04 -0.09 -0.04 3.23 3.22 1wg7A17 TRP 115 HD1 0.15 0.36 0.07 -0.04 7.22 7.76 1wg7A17 TRP 115 HE1 0.10 0.01 -0.18 -0.04 10.20 10.09 1wg7A17 TRP 115 HE3 0.11 -0.13 -0.07 -0.04 7.59 7.45 1wg7A17 TRP 115 HZ2 0.07 0.06 -0.27 -0.04 7.44 7.25 1wg7A17 TRP 115 HZ3 0.06 -0.05 -0.18 -0.04 7.13 6.92 1wg7A17 TRP 115 HH2 -0.07 0.14 -0.33 -0.04 7.19 6.89 1wg7A17 ILE 116 H -0.26 0.35 -0.26 -0.55 8.25 7.53 1wg7A17 ILE 116 HA -0.02 -0.06 0.25 -0.75 4.18 3.59 1wg7A17 ILE 116 HB -0.20 0.06 0.21 -0.04 1.89 1.91 1wg7A17 ILE 116 HG12 -0.11 -0.05 -0.03 -0.04 1.49 1.26 1wg7A17 ILE 116 HG13 -1.11 -0.02 0.07 -0.04 1.21 0.11 1wg7A17 ILE 116 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1wg7A17 ILE 116 HD13 -0.15 -0.04 -0.10 -0.04 0.88 0.55 1wg7A17 THR 117 H -0.04 0.34 -1.02 -0.55 8.28 7.01 1wg7A17 THR 117 HA -0.01 0.06 0.62 -0.75 4.39 4.31 1wg7A17 THR 117 HB -0.06 0.17 0.13 -0.04 4.32 4.52 1wg7A17 THR 117 HG23 -0.04 -0.03 -0.11 -0.04 1.22 0.99 1wg7A17 ILE 118 H -0.00 0.54 0.24 -0.55 8.25 8.48 1wg7A17 ILE 118 HA -0.00 0.03 0.45 -0.75 4.18 3.90 1wg7A17 ILE 118 HB -0.03 0.09 0.20 -0.04 1.89 2.11 1wg7A17 ILE 118 HG12 -0.20 -0.00 -0.13 -0.04 1.49 1.11 1wg7A17 ILE 118 HG13 -0.02 -0.09 -0.03 -0.04 1.21 1.03 1wg7A17 ILE 118 HG23 0.31 -0.07 -0.19 -0.04 0.93 0.94 1wg7A17 ILE 118 HD13 -0.09 0.06 0.00 -0.04 0.88 0.81 1wg7A17 LEU 119 H 0.27 0.37 0.02 -0.55 8.37 8.49 1wg7A17 LEU 119 HA 0.16 -0.04 0.24 -0.75 4.35 3.95 1wg7A17 LEU 119 HB2 0.19 0.05 -0.13 -0.04 1.64 1.72 1wg7A17 LEU 119 HB3 0.17 -0.01 -0.14 -0.04 1.64 1.62 1wg7A17 LEU 119 HG 0.48 -0.00 -0.09 -0.04 1.64 1.99 1wg7A17 LEU 119 HD13 0.25 0.00 -0.16 -0.04 0.93 0.98 1wg7A17 LEU 119 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 1wg7A17 ASN 120 H 0.08 0.32 -0.46 -0.55 8.53 7.93 1wg7A17 ASN 120 HA 0.06 -0.04 0.26 -0.75 4.76 4.29 1wg7A17 ASN 120 HB2 0.02 0.19 0.18 -0.04 2.88 3.23 1wg7A17 ASN 120 HB3 0.02 -0.06 0.00 -0.04 2.79 2.72 1wg7A17 ASN 120 HD21 0.01 -0.05 0.07 -0.04 7.03 7.02 1wg7A17 ASN 120 HD22 0.03 -0.08 0.09 -0.04 7.74 7.74 1wg7A17 LYS 121 H 0.01 0.51 -0.42 -0.55 8.42 7.97 1wg7A17 LYS 121 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 1wg7A17 LYS 121 HB2 -0.02 0.27 0.40 -0.04 1.87 2.48 1wg7A17 LYS 121 HB3 -0.07 -0.16 0.17 -0.04 1.79 1.70 1wg7A17 LYS 121 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.33 1wg7A17 LYS 121 HG3 -0.02 0.02 0.05 -0.04 1.46 1.46 1wg7A17 LYS 121 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 1wg7A17 LYS 121 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1wg7A17 LYS 121 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1wg7A17 LYS 121 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1wg7A17 ILE 122 H -0.09 0.42 0.03 -0.55 8.25 8.07 1wg7A17 ILE 122 HA -0.19 -0.00 0.30 -0.75 4.18 3.53 1wg7A17 ILE 122 HB -0.09 0.09 0.03 -0.04 1.89 1.88 1wg7A17 ILE 122 HG12 -1.60 -0.04 -0.06 -0.04 1.49 -0.25 1wg7A17 ILE 122 HG13 -0.74 0.00 -0.02 -0.04 1.21 0.41 1wg7A17 ILE 122 HG23 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1wg7A17 ILE 122 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.64 1wg7A17 LEU 123 H 0.01 0.60 -0.52 -0.55 8.37 7.92 1wg7A17 LEU 123 HA 0.05 0.05 0.34 -0.75 4.35 4.04 1wg7A17 LEU 123 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 1wg7A17 LEU 123 HB3 0.07 0.03 -0.09 -0.04 1.64 1.60 1wg7A17 LEU 123 HG 0.08 0.26 -0.26 -0.04 1.64 1.67 1wg7A17 LEU 123 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1wg7A17 LEU 123 HD23 0.09 -0.11 -0.54 -0.04 0.89 0.30 1wg7A17 GLN 124 H 0.02 0.75 0.05 -0.55 8.47 8.74 1wg7A17 GLN 124 HA 0.07 0.08 0.74 -0.75 4.36 4.50 1wg7A17 GLN 124 HB2 -0.00 0.10 0.19 -0.04 2.15 2.40 1wg7A17 GLN 124 HB3 -0.01 -0.09 0.04 -0.04 2.02 1.91 1wg7A17 GLN 124 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 1wg7A17 GLN 124 HG3 -0.00 -0.05 -0.01 -0.04 2.39 2.29 1wg7A17 GLN 124 HE21 -0.00 0.01 0.00 -0.04 6.97 6.93 1wg7A17 GLN 124 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 1wg7A17 LEU 125 H -0.01 0.81 0.09 -0.55 8.37 8.71 1wg7A17 LEU 125 HA 0.02 0.06 0.56 -0.75 4.35 4.23 1wg7A17 LEU 125 HB2 -0.08 -0.02 -0.06 -0.04 1.64 1.44 1wg7A17 LEU 125 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1wg7A17 LEU 125 HG -0.06 0.01 -0.48 -0.04 1.64 1.08 1wg7A17 LEU 125 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1wg7A17 LEU 125 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.63 1wg7A17 ASN 126 H 0.04 0.42 -0.41 -0.55 8.53 8.03 1wg7A17 ASN 126 HA 0.03 0.03 0.50 -0.75 4.76 4.56 1wg7A17 ASN 126 HB2 0.04 0.24 0.17 -0.04 2.88 3.29 1wg7A17 ASN 126 HB3 0.03 0.02 -0.07 -0.04 2.79 2.73 1wg7A17 ASN 126 HD21 0.06 -0.19 -0.05 -0.04 7.03 6.80 1wg7A17 ASN 126 HD22 0.03 0.01 0.02 -0.04 7.74 7.77 1wg7A17 PHE 127 H 0.19 0.25 -0.37 -0.55 8.34 7.86 1wg7A17 PHE 127 HA 0.01 0.10 0.48 -0.75 4.62 4.46 1wg7A17 PHE 127 HB2 0.00 0.16 0.17 -0.04 3.15 3.45 1wg7A17 PHE 127 HB3 0.00 0.10 0.10 -0.04 3.06 3.22 1wg7A17 PHE 127 HD2 0.01 0.03 -0.14 -0.04 7.28 7.13 1wg7A17 PHE 127 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1wg7A17 PHE 127 HZ 0.00 -0.06 -0.00 -0.04 7.32 7.22 1wg7A17 GLU 128 H 0.17 0.29 -0.22 -0.55 8.60 8.29 1wg7A17 GLU 128 HA 0.17 0.09 0.46 -0.75 4.29 4.26 1wg7A17 GLU 128 HB2 0.05 0.06 -0.05 -0.04 2.09 2.11 1wg7A17 GLU 128 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 1wg7A17 GLU 128 HG2 0.05 -0.05 0.00 -0.04 2.34 2.31 1wg7A17 GLU 128 HG3 0.06 0.26 0.18 -0.04 2.34 2.80 1wg7A17 ALA 129 H 0.07 0.22 -0.58 -0.55 8.40 7.56 1wg7A17 ALA 129 HA 0.03 0.06 0.44 -0.75 4.34 4.12 1wg7A17 ALA 129 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 1wg7A17 ALA 130 H 0.01 0.38 -0.30 -0.55 8.40 7.95 1wg7A17 ALA 130 HA -0.02 0.06 0.37 -0.75 4.34 4.00 1wg7A17 ALA 130 HB3 -0.10 0.04 0.07 -0.04 1.41 1.38 1wg7A17 MET 131 H 0.05 0.31 -0.30 -0.55 8.47 7.98 1wg7A17 MET 131 HA 0.02 0.09 0.44 -0.75 4.52 4.32 1wg7A17 MET 131 HB2 0.08 0.11 0.08 -0.04 2.15 2.38 1wg7A17 MET 131 HB3 0.06 -0.03 0.05 -0.04 2.03 2.06 1wg7A17 MET 131 HG2 0.08 0.06 0.01 -0.04 2.63 2.74 1wg7A17 MET 131 HG3 0.18 -0.01 0.02 -0.04 2.56 2.71 1wg7A17 MET 131 HE3 0.13 -0.01 -0.04 -0.04 2.10 2.15 1wg7A17 GLN 132 H 0.03 0.24 -0.50 -0.55 8.47 7.70 1wg7A17 GLN 132 HA 0.02 0.04 0.55 -0.75 4.36 4.21 1wg7A17 GLN 132 HB2 0.03 0.05 0.26 -0.04 2.15 2.45 1wg7A17 GLN 132 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 1wg7A17 GLN 132 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 1wg7A17 GLN 132 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.34 1wg7A17 GLN 132 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.90 1wg7A17 GLN 132 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1wg7A17 GLU 133 H 0.01 0.62 -0.06 -0.55 8.60 8.62 1wg7A17 GLU 133 HA 0.01 0.06 0.51 -0.75 4.29 4.12 1wg7A17 GLU 133 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 1wg7A17 GLU 133 HB3 0.00 0.02 0.03 -0.04 1.99 1.99 1wg7A17 GLU 133 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 1wg7A17 GLU 133 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 1wg7A17 LYS 134 H 0.01 0.26 -0.40 -0.55 8.42 7.73 1wg7A17 LYS 134 HA -0.00 0.04 0.33 -0.75 4.32 3.93 1wg7A17 LYS 134 HB2 -0.00 -0.11 0.20 -0.04 1.87 1.91 1wg7A17 LYS 134 HB3 0.01 0.08 0.21 -0.04 1.79 2.04 1wg7A17 LYS 134 HG2 0.01 0.01 -0.08 -0.04 1.46 1.35 1wg7A17 LYS 134 HG3 0.00 -0.07 -0.25 -0.04 1.46 1.11 1wg7A17 LYS 134 HD2 -0.00 0.08 0.14 -0.04 1.69 1.88 1wg7A17 LYS 134 HD3 0.01 -0.02 0.15 -0.04 1.68 1.78 1wg7A17 LYS 134 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1wg7A17 LYS 134 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 1wg7A17 ARG 135 H 0.01 0.28 -0.31 -0.55 8.46 7.89 1wg7A17 ARG 135 HA 0.01 -0.03 0.28 -0.75 4.34 3.85 1wg7A17 ARG 135 HB2 0.01 0.21 0.03 -0.04 1.90 2.12 1wg7A17 ARG 135 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1wg7A17 ARG 135 HG2 0.01 -0.02 0.10 -0.04 1.67 1.72 1wg7A17 ARG 135 HG3 0.02 0.04 0.10 -0.04 1.67 1.79 1wg7A17 ARG 135 HD2 0.02 -0.00 0.04 -0.04 3.22 3.24 1wg7A17 ARG 135 HD3 0.02 -0.04 0.05 -0.04 3.22 3.20 1wg7A17 ASN 136 H 0.01 0.42 -1.03 -0.55 8.53 7.38 1wg7A17 ASN 136 HA 0.01 0.20 0.96 -0.75 4.76 5.17 1wg7A17 ASN 136 HB2 0.01 -0.06 0.05 -0.04 2.88 2.84 1wg7A17 ASN 136 HB3 0.00 0.07 0.30 -0.04 2.79 3.12 1wg7A17 ASN 136 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1wg7A17 ASN 136 HD22 0.01 -0.12 0.07 -0.04 7.74 7.66 1wg7A17 GLY 137 H -0.00 0.13 -0.18 -0.55 8.43 7.84 1wg7A17 GLY 137 HA2 -0.00 0.02 0.61 -0.51 4.01 4.12 1wg7A17 GLY 137 HA3 -0.01 0.10 0.35 -0.51 4.01 3.95 1wg7A17 ASP 138 H -0.01 0.36 0.08 -0.55 8.40 8.28 1wg7A17 ASP 138 HA -0.02 0.12 0.83 -0.75 4.63 4.82 1wg7A17 ASP 138 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1wg7A17 ASP 138 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 1wg7A17 SER 139 H -0.02 0.32 0.15 -0.55 8.46 8.36 1wg7A17 SER 139 HA -0.08 -0.03 0.36 -0.75 4.49 3.99 1wg7A17 SER 139 HB2 0.00 -0.14 0.18 -0.04 3.95 3.95 1wg7A17 SER 139 HB3 -0.01 0.20 0.26 -0.04 3.93 4.34 1wg7A17 HIS 140 H -0.07 0.07 0.12 -0.55 8.41 7.99 1wg7A17 HIS 140 HA 0.00 -0.02 0.33 -0.75 4.63 4.19 1wg7A17 HIS 140 HB2 0.00 0.02 0.08 -0.04 3.26 3.33 1wg7A17 HIS 140 HB3 0.00 0.05 0.04 -0.04 3.20 3.25 1wg7A17 HIS 140 HD2 0.00 0.02 0.05 -0.04 6.97 7.00 1wg7A17 HIS 140 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1wg7A17 GLU 141 H 0.14 0.02 0.15 -0.55 8.60 8.37 1wg7A17 GLU 141 HA 0.04 0.01 0.39 -0.75 4.29 3.97 1wg7A17 GLU 141 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 1wg7A17 GLU 141 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1wg7A17 GLU 141 HG2 0.04 0.04 0.10 -0.04 2.34 2.48 1wg7A17 GLU 141 HG3 0.06 -0.04 0.13 -0.04 2.34 2.45 1wg7A17 ASP 142 H 0.03 0.09 0.07 -0.55 8.40 8.04 1wg7A17 ASP 142 HA 0.02 -0.06 0.41 -0.75 4.63 4.24 1wg7A17 ASP 142 HB2 0.04 0.11 -0.51 -0.04 2.71 2.31 1wg7A17 ASP 142 HB3 0.03 0.03 0.12 -0.04 2.70 2.83 1wg7A17 ASP 143 H 0.01 0.25 0.20 -0.55 8.40 8.32 1wg7A17 ASP 143 HA 0.01 0.22 0.66 -0.75 4.63 4.77 1wg7A17 ASP 143 HB2 0.01 -0.09 -0.04 -0.04 2.71 2.54 1wg7A17 ASP 143 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1wg7A17 GLU 144 H 0.01 0.26 0.01 -0.55 8.60 8.33 1wg7A17 GLU 144 HA 0.00 0.02 0.49 -0.75 4.29 4.05 1wg7A17 GLU 144 HB2 0.01 0.09 -0.30 -0.04 2.09 1.84 1wg7A17 GLU 144 HB3 0.01 0.00 0.05 -0.04 1.99 2.00 1wg7A17 GLU 144 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.22 1wg7A17 GLU 144 HG3 0.00 0.01 0.14 -0.04 2.34 2.45 1wg7A17 SER 145 H 0.00 0.27 0.20 -0.55 8.46 8.38 1wg7A17 SER 145 HA 0.00 0.18 0.67 -0.75 4.49 4.58 1wg7A17 SER 145 HB2 0.00 -0.06 -0.19 -0.04 3.95 3.66 1wg7A17 SER 145 HB3 -0.00 0.01 -0.08 -0.04 3.93 3.81 1wg7A17 GLY 146 H 0.00 0.28 0.15 -0.55 8.43 8.32 1wg7A17 GLY 146 HA2 -0.00 0.18 0.90 -0.51 4.01 4.58 1wg7A17 GLY 146 HA3 -0.00 0.00 0.26 -0.51 4.01 3.76 1wg7A17 PRO 147 HA -0.01 0.13 0.59 -0.51 4.44 4.65 1wg7A17 PRO 147 HB2 -0.01 0.07 0.00 -0.04 2.28 2.31 1wg7A17 PRO 147 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1wg7A17 PRO 147 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.06 1wg7A17 PRO 147 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1wg7A17 PRO 147 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 1wg7A17 PRO 147 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 1wg7A17 SER 148 H -0.00 0.03 0.03 -0.55 8.46 7.97 1wg7A17 SER 148 HA -0.00 -0.05 0.37 -0.75 4.49 4.06 1wg7A17 SER 148 HB2 -0.00 0.15 -0.56 -0.04 3.95 3.50 1wg7A17 SER 148 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 1wg7A17 SER 149 H -0.00 0.17 0.17 -0.55 8.46 8.25 1wg7A17 SER 149 HA -0.01 0.28 0.92 -0.75 4.49 4.93 1wg7A17 SER 149 HB2 -0.00 -0.01 -0.11 -0.04 3.95 3.78 1wg7A17 SER 149 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1wg7A17 GLY 150 H -0.01 0.16 0.05 -0.55 8.43 8.08 1wg7A17 GLY 150 HA2 -0.01 0.11 0.18 -0.51 4.01 3.79 1wg7A17 GLY 150 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74