============================================================================= 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 -11.752 -8.139 -3.662 -99.200 -91.000 TRP 23 1.040 -10.620 -16.679 1.662 -99.200 -91.000 TRP6 23 1.020 -10.879 -17.291 3.914 -99.200 -91.000 TYR 25 0.840 -2.688 -20.800 2.567 -99.200 -91.000 PHE 40 1.000 3.135 -19.860 5.299 -99.200 -91.000 PHE 44 1.000 -11.804 -11.831 2.493 -99.200 -91.000 PHE 45 1.000 -4.178 -11.363 5.961 -99.200 -91.000 HIS 46 0.900 -11.858 -4.751 3.403 -99.200 -91.000 TYR 55 0.840 -5.361 2.363 0.726 -99.200 -91.000 PHE 59 1.000 -5.339 -10.153 10.909 -99.200 -91.000 TYR 60 0.840 -12.481 -8.145 8.443 -99.200 -91.000 PHE 74 1.000 -0.159 -1.496 13.479 -99.200 -91.000 PHE 90 1.000 3.552 -20.362 -6.137 -99.200 -91.000 PHE 92 1.000 2.675 -12.344 0.163 -99.200 -91.000 TYR 102 0.840 2.040 -8.164 10.458 -99.200 -91.000 TRP 115 1.040 -3.046 -10.195 -1.144 -99.200 -91.000 TRP6 115 1.020 -4.303 -8.434 -0.232 -99.200 -91.000 PHE 127 1.000 10.577 7.378 1.134 -99.200 -91.000 HIS 140 0.900 1.370 18.426 15.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wg7A15 GLY 1 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 1wg7A15 GLY 1 HA3 0.00 -0.14 0.23 -0.51 4.01 3.60 1wg7A15 SER 2 H 0.00 0.00 0.06 -0.55 8.46 7.98 1wg7A15 SER 2 HA 0.00 -0.02 0.36 -0.75 4.49 4.07 1wg7A15 SER 2 HB2 0.00 -0.08 0.08 -0.04 3.95 3.90 1wg7A15 SER 2 HB3 0.00 -0.03 -0.08 -0.04 3.93 3.79 1wg7A15 SER 3 H 0.00 0.19 0.11 -0.55 8.46 8.21 1wg7A15 SER 3 HA 0.00 0.07 0.52 -0.75 4.49 4.33 1wg7A15 SER 3 HB2 -0.00 -0.06 -0.06 -0.04 3.95 3.79 1wg7A15 SER 3 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 1wg7A15 GLY 4 H -0.00 0.10 0.15 -0.55 8.43 8.13 1wg7A15 GLY 4 HA2 -0.00 0.09 0.55 -0.51 4.01 4.14 1wg7A15 GLY 4 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 1wg7A15 SER 5 H -0.00 0.30 0.26 -0.55 8.46 8.47 1wg7A15 SER 5 HA -0.00 0.08 0.37 -0.75 4.49 4.19 1wg7A15 SER 5 HB2 -0.00 -0.01 -0.26 -0.04 3.95 3.63 1wg7A15 SER 5 HB3 -0.01 -0.08 -0.03 -0.04 3.93 3.77 1wg7A15 SER 6 H -0.01 0.27 0.07 -0.55 8.46 8.25 1wg7A15 SER 6 HA -0.00 0.08 0.53 -0.75 4.49 4.35 1wg7A15 SER 6 HB2 -0.00 0.06 -0.26 -0.04 3.95 3.71 1wg7A15 SER 6 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 1wg7A15 GLY 7 H -0.00 0.28 0.12 -0.55 8.43 8.28 1wg7A15 GLY 7 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1wg7A15 GLY 7 HA3 -0.00 0.08 0.62 -0.51 4.01 4.20 1wg7A15 ALA 8 H 0.00 0.33 0.19 -0.55 8.40 8.38 1wg7A15 ALA 8 HA 0.01 0.09 0.40 -0.75 4.34 4.08 1wg7A15 ALA 8 HB3 0.03 0.06 -0.02 -0.04 1.41 1.44 1wg7A15 ALA 9 H 0.02 0.41 0.22 -0.55 8.40 8.51 1wg7A15 ALA 9 HA 0.03 0.08 0.39 -0.75 4.34 4.08 1wg7A15 ALA 9 HB3 0.02 0.02 -0.16 -0.04 1.41 1.25 1wg7A15 SER 10 H 0.04 0.06 -0.04 -0.55 8.46 7.97 1wg7A15 SER 10 HA 0.03 0.17 0.48 -0.75 4.49 4.42 1wg7A15 SER 10 HB2 0.04 -0.07 -0.15 -0.04 3.95 3.73 1wg7A15 SER 10 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 1wg7A15 LEU 11 H 0.04 0.16 0.10 -0.55 8.37 8.11 1wg7A15 LEU 11 HA 0.03 0.12 0.78 -0.75 4.35 4.53 1wg7A15 LEU 11 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 1wg7A15 LEU 11 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 1wg7A15 LEU 11 HG 0.03 -0.15 -0.11 -0.04 1.64 1.36 1wg7A15 LEU 11 HD13 0.02 0.03 -0.03 -0.04 0.93 0.90 1wg7A15 LEU 11 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 1wg7A15 GLY 12 H 0.03 -0.03 -0.04 -0.55 8.43 7.84 1wg7A15 GLY 12 HA2 0.01 -0.04 0.32 -0.51 4.01 3.80 1wg7A15 GLY 12 HA3 0.02 0.27 0.80 -0.51 4.01 4.59 1wg7A15 SER 13 H 0.02 0.10 0.16 -0.55 8.46 8.19 1wg7A15 SER 13 HA 0.03 0.11 0.52 -0.75 4.49 4.39 1wg7A15 SER 13 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 1wg7A15 SER 13 HB3 0.01 -0.05 0.06 -0.04 3.93 3.92 1wg7A15 GLN 14 H 0.04 0.01 0.16 -0.55 8.47 8.13 1wg7A15 GLN 14 HA 0.02 0.28 0.62 -0.75 4.36 4.52 1wg7A15 GLN 14 HB2 0.06 -0.18 -0.12 -0.04 2.15 1.86 1wg7A15 GLN 14 HB3 0.02 0.09 -0.15 -0.04 2.02 1.94 1wg7A15 GLN 14 HG2 0.05 -0.04 -0.13 -0.04 2.40 2.24 1wg7A15 GLN 14 HG3 0.03 0.19 -0.10 -0.04 2.39 2.47 1wg7A15 GLN 14 HE21 0.06 -0.11 -0.09 -0.04 6.97 6.79 1wg7A15 GLN 14 HE22 0.04 -0.14 -0.16 -0.04 7.69 7.39 1wg7A15 LYS 15 H -0.00 0.19 0.12 -0.55 8.42 8.17 1wg7A15 LYS 15 HA 0.00 0.12 0.80 -0.75 4.32 4.49 1wg7A15 LYS 15 HB2 -0.00 0.06 0.02 -0.04 1.87 1.90 1wg7A15 LYS 15 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1wg7A15 LYS 15 HG2 -0.02 -0.03 -0.11 -0.04 1.46 1.26 1wg7A15 LYS 15 HG3 -0.01 0.04 -0.12 -0.04 1.46 1.33 1wg7A15 LYS 15 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1wg7A15 LYS 15 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1wg7A15 LYS 15 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1wg7A15 LYS 15 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1wg7A15 GLY 16 H 0.00 0.19 0.00 -0.55 8.43 8.08 1wg7A15 GLY 16 HA2 -0.10 0.14 0.49 -0.51 4.01 4.03 1wg7A15 GLY 16 HA3 -0.17 -0.06 0.30 -0.51 4.01 3.57 1wg7A15 GLY 17 H -0.01 0.05 0.13 -0.55 8.43 8.06 1wg7A15 GLY 17 HA2 0.16 0.04 0.34 -0.51 4.01 4.05 1wg7A15 GLY 17 HA3 0.06 0.19 0.83 -0.51 4.01 4.58 1wg7A15 ILE 18 H 0.16 -0.05 0.10 -0.55 8.25 7.91 1wg7A15 ILE 18 HA 0.08 0.28 0.88 -0.75 4.18 4.66 1wg7A15 ILE 18 HB 0.05 -0.03 0.02 -0.04 1.89 1.89 1wg7A15 ILE 18 HG12 -0.07 0.14 -0.34 -0.04 1.49 1.18 1wg7A15 ILE 18 HG13 -0.25 -0.19 -0.15 -0.04 1.21 0.58 1wg7A15 ILE 18 HG23 0.00 0.04 0.09 -0.04 0.93 1.02 1wg7A15 ILE 18 HD13 -0.15 0.02 -0.11 -0.04 0.88 0.61 1wg7A15 THR 19 H 0.11 0.29 0.20 -0.55 8.28 8.34 1wg7A15 THR 19 HA 0.22 0.01 0.31 -0.75 4.39 4.18 1wg7A15 THR 19 HB 0.14 0.23 0.34 -0.04 4.32 4.99 1wg7A15 THR 19 HG23 0.09 -0.00 -0.41 -0.04 1.22 0.85 1wg7A15 LYS 20 H 0.19 0.28 0.22 -0.55 8.42 8.55 1wg7A15 LYS 20 HA -0.15 0.06 0.45 -0.75 4.32 3.93 1wg7A15 LYS 20 HB2 -0.45 0.26 0.17 -0.04 1.87 1.81 1wg7A15 LYS 20 HB3 -0.59 -0.08 -0.16 -0.04 1.79 0.91 1wg7A15 LYS 20 HG2 -3.99 -0.03 -0.18 -0.04 1.46 -2.78 1wg7A15 LYS 20 HG3 -0.99 0.01 -0.01 -0.04 1.46 0.43 1wg7A15 LYS 20 HD2 -0.83 0.03 -0.10 -0.04 1.69 0.74 1wg7A15 LYS 20 HD3 -1.29 -0.08 -0.13 -0.04 1.68 0.14 1wg7A15 LYS 20 HE2 -0.43 0.02 0.13 -0.04 2.99 2.67 1wg7A15 LYS 20 HE3 -0.37 0.02 0.04 -0.04 2.99 2.64 1wg7A15 HIS 21 H -0.36 0.27 0.22 -0.55 8.41 7.99 1wg7A15 HIS 21 HA 0.19 0.34 0.99 -0.75 4.63 5.39 1wg7A15 HIS 21 HB2 0.11 0.01 0.08 -0.04 3.26 3.42 1wg7A15 HIS 21 HB3 0.08 0.04 -0.02 -0.04 3.20 3.25 1wg7A15 HIS 21 HD2 0.13 -0.01 -0.08 -0.04 6.97 6.98 1wg7A15 HIS 21 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 1wg7A15 GLY 22 H -0.34 0.36 0.25 -0.55 8.43 8.16 1wg7A15 GLY 22 HA2 0.08 -0.00 0.39 -0.51 4.01 3.96 1wg7A15 GLY 22 HA3 0.15 0.12 0.58 -0.51 4.01 4.34 1wg7A15 TRP 23 H 0.39 0.08 0.19 -0.55 7.97 8.09 1wg7A15 TRP 23 HA 0.01 0.12 0.65 -0.75 4.62 4.65 1wg7A15 TRP 23 HB2 0.02 -0.06 0.11 -0.04 3.23 3.26 1wg7A15 TRP 23 HB3 -0.07 0.12 0.03 -0.04 3.23 3.26 1wg7A15 TRP 23 HD1 0.22 -0.04 0.02 -0.04 7.22 7.38 1wg7A15 TRP 23 HE1 0.22 -0.02 -0.03 -0.04 10.20 10.34 1wg7A15 TRP 23 HE3 0.03 0.05 -0.30 -0.04 7.59 7.34 1wg7A15 TRP 23 HZ2 0.05 -0.14 0.01 -0.04 7.44 7.33 1wg7A15 TRP 23 HZ3 0.10 0.24 -0.14 -0.04 7.13 7.29 1wg7A15 TRP 23 HH2 0.08 0.22 0.10 -0.04 7.19 7.55 1wg7A15 LEU 24 H 0.08 0.51 0.36 -0.55 8.37 8.77 1wg7A15 LEU 24 HA -0.12 0.17 0.77 -0.75 4.35 4.41 1wg7A15 LEU 24 HB2 -0.79 0.04 -0.07 -0.04 1.64 0.79 1wg7A15 LEU 24 HB3 -0.73 -0.13 0.09 -0.04 1.64 0.82 1wg7A15 LEU 24 HG -0.20 0.14 -0.22 -0.04 1.64 1.32 1wg7A15 LEU 24 HD13 -1.48 -0.02 -0.12 -0.04 0.93 -0.73 1wg7A15 LEU 24 HD23 0.08 -0.06 -0.13 -0.04 0.89 0.75 1wg7A15 TYR 25 H -0.26 0.08 0.25 -0.55 8.29 7.80 1wg7A15 TYR 25 HA -0.11 0.34 0.85 -0.75 4.56 4.90 1wg7A15 TYR 25 HB2 -0.19 -0.06 0.08 -0.04 3.06 2.85 1wg7A15 TYR 25 HB3 -0.32 0.00 -0.07 -0.04 2.98 2.55 1wg7A15 TYR 25 HD2 0.09 0.06 -0.55 -0.04 7.15 6.71 1wg7A15 TYR 25 HE2 0.10 -0.04 -0.17 -0.04 6.85 6.70 1wg7A15 LYS 26 H -0.15 0.25 0.11 -0.55 8.42 8.07 1wg7A15 LYS 26 HA -0.41 0.25 0.62 -0.75 4.32 4.02 1wg7A15 LYS 26 HB2 -0.22 -0.11 -0.04 -0.04 1.87 1.46 1wg7A15 LYS 26 HB3 -0.07 0.04 0.04 -0.04 1.79 1.76 1wg7A15 LYS 26 HG2 -0.12 0.21 -0.05 -0.04 1.46 1.46 1wg7A15 LYS 26 HG3 -0.13 -0.14 -0.07 -0.04 1.46 1.08 1wg7A15 LYS 26 HD2 -0.37 -0.06 -0.07 -0.04 1.69 1.14 1wg7A15 LYS 26 HD3 -0.43 -0.03 -0.10 -0.04 1.68 1.08 1wg7A15 LYS 26 HE2 -0.10 0.05 -0.22 -0.04 2.99 2.68 1wg7A15 LYS 26 HE3 -0.08 0.03 -0.06 -0.04 2.99 2.84 1wg7A15 GLY 27 H -0.23 0.06 0.22 -0.55 8.43 7.94 1wg7A15 GLY 27 HA2 -0.01 0.20 0.68 -0.51 4.01 4.37 1wg7A15 GLY 27 HA3 0.01 0.12 0.28 -0.51 4.01 3.91 1wg7A15 ASN 28 H 0.07 0.41 -0.02 -0.55 8.53 8.44 1wg7A15 ASN 28 HA -0.01 0.12 1.06 -0.75 4.76 5.18 1wg7A15 ASN 28 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 1wg7A15 ASN 28 HB3 0.02 0.02 0.09 -0.04 2.79 2.89 1wg7A15 ASN 28 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1wg7A15 ASN 28 HD22 0.00 -0.08 -0.14 -0.04 7.74 7.49 1wg7A15 MET 29 H -0.02 0.15 0.14 -0.55 8.47 8.20 1wg7A15 MET 29 HA 0.02 0.07 0.71 -0.75 4.52 4.57 1wg7A15 MET 29 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 1wg7A15 MET 29 HB3 -0.01 0.03 -0.09 -0.04 2.03 1.92 1wg7A15 MET 29 HG2 0.04 0.04 -0.06 -0.04 2.63 2.61 1wg7A15 MET 29 HG3 0.01 -0.09 -0.14 -0.04 2.56 2.30 1wg7A15 MET 29 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 1wg7A15 ASN 30 H 0.00 0.16 0.08 -0.55 8.53 8.23 1wg7A15 ASN 30 HA -0.01 0.21 0.83 -0.75 4.76 5.04 1wg7A15 ASN 30 HB2 0.00 0.23 -0.34 -0.04 2.88 2.72 1wg7A15 ASN 30 HB3 -0.00 -0.17 -0.14 -0.04 2.79 2.44 1wg7A15 ASN 30 HD21 -0.00 -0.13 0.01 -0.04 7.03 6.87 1wg7A15 ASN 30 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 1wg7A15 SER 31 H -0.01 0.10 0.07 -0.55 8.46 8.08 1wg7A15 SER 31 HA -0.01 0.07 0.34 -0.75 4.49 4.14 1wg7A15 SER 31 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.01 1wg7A15 SER 31 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1wg7A15 ALA 32 H -0.01 0.02 0.00 -0.55 8.40 7.87 1wg7A15 ALA 32 HA -0.01 0.11 0.33 -0.75 4.34 4.01 1wg7A15 ALA 32 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 1wg7A15 ILE 33 H -0.02 0.09 0.20 -0.55 8.25 7.97 1wg7A15 ILE 33 HA -0.02 0.31 0.83 -0.75 4.18 4.54 1wg7A15 ILE 33 HB -0.03 0.06 0.10 -0.04 1.89 1.99 1wg7A15 ILE 33 HG12 -0.05 0.14 -0.05 -0.04 1.49 1.49 1wg7A15 ILE 33 HG13 -0.06 -0.08 -0.05 -0.04 1.21 0.98 1wg7A15 ILE 33 HG23 -0.04 0.00 0.07 -0.04 0.93 0.92 1wg7A15 ILE 33 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.78 1wg7A15 SER 34 H -0.03 0.12 0.15 -0.55 8.46 8.15 1wg7A15 SER 34 HA -0.05 0.11 0.37 -0.75 4.49 4.17 1wg7A15 SER 34 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.92 1wg7A15 SER 34 HB3 -0.02 0.08 0.07 -0.04 3.93 4.02 1wg7A15 VAL 35 H -0.02 -0.07 -0.98 -0.55 8.24 6.63 1wg7A15 VAL 35 HA -0.00 0.19 0.63 -0.75 4.13 4.20 1wg7A15 VAL 35 HB -0.01 -0.04 -0.11 -0.04 2.12 1.93 1wg7A15 VAL 35 HG13 -0.01 -0.08 -0.43 -0.04 0.97 0.42 1wg7A15 VAL 35 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1wg7A15 THR 36 H -0.01 0.27 -0.34 -0.55 8.28 7.65 1wg7A15 THR 36 HA 0.02 0.07 0.79 -0.75 4.39 4.52 1wg7A15 THR 36 HB -0.01 0.12 0.35 -0.04 4.32 4.74 1wg7A15 THR 36 HG23 0.00 -0.06 -0.12 -0.04 1.22 1.01 1wg7A15 MET 37 H -0.04 0.36 -0.00 -0.55 8.47 8.24 1wg7A15 MET 37 HA 0.02 0.05 0.27 -0.75 4.52 4.11 1wg7A15 MET 37 HB2 -0.12 -0.02 0.01 -0.04 2.15 1.98 1wg7A15 MET 37 HB3 -0.39 -0.03 0.02 -0.04 2.03 1.59 1wg7A15 MET 37 HG2 -0.22 -0.07 -0.01 -0.04 2.63 2.30 1wg7A15 MET 37 HG3 -0.12 0.09 -0.01 -0.04 2.56 2.47 1wg7A15 MET 37 HE3 -0.12 -0.01 0.01 -0.04 2.10 1.94 1wg7A15 ARG 38 H 0.01 0.14 -0.49 -0.55 8.46 7.57 1wg7A15 ARG 38 HA 0.03 0.02 0.22 -0.75 4.34 3.86 1wg7A15 ARG 38 HB2 0.08 -0.09 -0.32 -0.04 1.90 1.53 1wg7A15 ARG 38 HB3 0.05 -0.01 0.16 -0.04 1.80 1.96 1wg7A15 ARG 38 HG2 0.02 -0.07 0.00 -0.04 1.67 1.59 1wg7A15 ARG 38 HG3 0.03 0.24 0.06 -0.04 1.67 1.95 1wg7A15 ARG 38 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 1wg7A15 ARG 38 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1wg7A15 SER 39 H 0.01 -0.08 -0.51 -0.55 8.46 7.33 1wg7A15 SER 39 HA 0.02 -0.08 0.23 -0.75 4.49 3.90 1wg7A15 SER 39 HB2 0.06 0.16 0.14 -0.04 3.95 4.27 1wg7A15 SER 39 HB3 0.04 -0.02 0.02 -0.04 3.93 3.94 1wg7A15 PHE 40 H 0.16 -0.09 -0.09 -0.55 8.34 7.77 1wg7A15 PHE 40 HA 0.02 0.12 0.16 -0.75 4.62 4.17 1wg7A15 PHE 40 HB2 -0.12 -0.12 0.03 -0.04 3.15 2.90 1wg7A15 PHE 40 HB3 -0.04 -0.02 -0.17 -0.04 3.06 2.79 1wg7A15 PHE 40 HD2 -0.13 0.15 -0.08 -0.04 7.28 7.18 1wg7A15 PHE 40 HE2 -0.07 -0.04 -0.17 -0.04 7.38 7.06 1wg7A15 PHE 40 HZ -0.08 -0.13 -0.23 -0.04 7.32 6.84 1wg7A15 LYS 41 H 0.11 0.46 0.25 -0.55 8.42 8.68 1wg7A15 LYS 41 HA 0.19 0.06 0.85 -0.75 4.32 4.66 1wg7A15 LYS 41 HB2 0.08 0.10 0.21 -0.04 1.87 2.21 1wg7A15 LYS 41 HB3 0.08 -0.08 0.00 -0.04 1.79 1.75 1wg7A15 LYS 41 HG2 0.10 0.06 0.07 -0.04 1.46 1.65 1wg7A15 LYS 41 HG3 0.08 -0.04 0.05 -0.04 1.46 1.51 1wg7A15 LYS 41 HD2 0.11 0.02 -0.03 -0.04 1.69 1.75 1wg7A15 LYS 41 HD3 0.13 -0.07 0.12 -0.04 1.68 1.82 1wg7A15 LYS 41 HE2 0.08 -0.01 0.04 -0.04 2.99 3.05 1wg7A15 LYS 41 HE3 0.08 -0.03 0.02 -0.04 2.99 3.02 1wg7A15 ARG 42 H 0.20 0.13 0.21 -0.55 8.46 8.45 1wg7A15 ARG 42 HA -0.08 0.32 0.91 -0.75 4.34 4.74 1wg7A15 ARG 42 HB2 -0.10 -0.01 0.07 -0.04 1.90 1.82 1wg7A15 ARG 42 HB3 0.09 -0.03 0.19 -0.04 1.80 2.00 1wg7A15 ARG 42 HG2 0.10 -0.05 -0.19 -0.04 1.67 1.49 1wg7A15 ARG 42 HG3 0.19 0.09 0.04 -0.04 1.67 1.95 1wg7A15 ARG 42 HD2 -0.36 -0.03 -0.07 -0.04 3.22 2.72 1wg7A15 ARG 42 HD3 -0.17 0.01 -0.02 -0.04 3.22 3.00 1wg7A15 ARG 43 H 0.19 0.45 0.35 -0.55 8.46 8.89 1wg7A15 ARG 43 HA 0.44 0.19 0.75 -0.75 4.34 4.96 1wg7A15 ARG 43 HB2 0.17 -0.02 -0.19 -0.04 1.90 1.82 1wg7A15 ARG 43 HB3 0.12 0.03 -0.15 -0.04 1.80 1.77 1wg7A15 ARG 43 HG2 0.22 0.07 0.20 -0.04 1.67 2.11 1wg7A15 ARG 43 HG3 0.15 0.01 -0.15 -0.04 1.67 1.64 1wg7A15 ARG 43 HD2 0.16 0.02 -0.30 -0.04 3.22 3.06 1wg7A15 ARG 43 HD3 0.14 -0.11 -0.34 -0.04 3.22 2.87 1wg7A15 PHE 44 H -0.30 0.43 0.11 -0.55 8.34 8.03 1wg7A15 PHE 44 HA -0.63 0.04 0.59 -0.75 4.62 3.87 1wg7A15 PHE 44 HB2 -1.53 -0.04 -0.21 -0.04 3.15 1.32 1wg7A15 PHE 44 HB3 -0.39 0.02 -0.08 -0.04 3.06 2.57 1wg7A15 PHE 44 HD2 -1.02 -0.04 -0.20 -0.04 7.28 5.98 1wg7A15 PHE 44 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 1wg7A15 PHE 44 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1wg7A15 PHE 45 H -0.53 0.50 0.26 -0.55 8.34 8.02 1wg7A15 PHE 45 HA -0.04 0.18 0.98 -0.75 4.62 4.99 1wg7A15 PHE 45 HB2 -0.61 0.08 0.08 -0.04 3.15 2.66 1wg7A15 PHE 45 HB3 -0.70 -0.05 -0.13 -0.04 3.06 2.14 1wg7A15 PHE 45 HD2 -0.35 0.02 -0.45 -0.04 7.28 6.46 1wg7A15 PHE 45 HE2 -0.37 -0.00 -0.18 -0.04 7.38 6.78 1wg7A15 PHE 45 HZ -0.63 0.01 -0.13 -0.04 7.32 6.53 1wg7A15 HIS 46 H 0.21 0.87 0.37 -0.55 8.41 9.31 1wg7A15 HIS 46 HA 0.22 0.19 1.18 -0.75 4.63 5.47 1wg7A15 HIS 46 HB2 0.32 -0.05 0.07 -0.04 3.26 3.56 1wg7A15 HIS 46 HB3 0.26 0.02 0.13 -0.04 3.20 3.57 1wg7A15 HIS 46 HD2 0.13 -0.05 0.13 -0.04 6.97 7.13 1wg7A15 HIS 46 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1wg7A15 LEU 47 H 0.49 0.46 0.36 -0.55 8.37 9.13 1wg7A15 LEU 47 HA 0.05 0.09 0.86 -0.75 4.35 4.59 1wg7A15 LEU 47 HB2 0.48 0.01 0.01 -0.04 1.64 2.10 1wg7A15 LEU 47 HB3 0.28 -0.16 0.23 -0.04 1.64 1.95 1wg7A15 LEU 47 HG 0.02 0.05 -0.29 -0.04 1.64 1.38 1wg7A15 LEU 47 HD13 0.25 0.01 -0.25 -0.04 0.93 0.91 1wg7A15 LEU 47 HD23 0.41 -0.02 -0.22 -0.04 0.89 1.02 1wg7A15 ILE 48 H -0.18 0.65 0.44 -0.55 8.25 8.61 1wg7A15 ILE 48 HA -0.20 0.16 0.91 -0.75 4.18 4.30 1wg7A15 ILE 48 HB -0.29 0.05 0.01 -0.04 1.89 1.62 1wg7A15 ILE 48 HG12 -0.12 -0.09 -0.30 -0.04 1.49 0.93 1wg7A15 ILE 48 HG13 -0.13 0.08 -0.17 -0.04 1.21 0.95 1wg7A15 ILE 48 HG23 -0.34 0.02 -0.00 -0.04 0.93 0.57 1wg7A15 ILE 48 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.77 1wg7A15 GLN 49 H -0.27 0.20 0.17 -0.55 8.47 8.03 1wg7A15 GLN 49 HA -0.43 0.04 0.99 -0.75 4.36 4.21 1wg7A15 GLN 49 HB2 -0.69 -0.07 0.08 -0.04 2.15 1.42 1wg7A15 GLN 49 HB3 -0.14 -0.01 0.19 -0.04 2.02 2.02 1wg7A15 GLN 49 HG2 0.04 0.19 -0.23 -0.04 2.40 2.36 1wg7A15 GLN 49 HG3 0.29 0.18 -0.11 -0.04 2.39 2.72 1wg7A15 GLN 49 HE21 0.08 -0.10 -0.14 -0.04 6.97 6.77 1wg7A15 GLN 49 HE22 0.08 0.01 -0.04 -0.04 7.69 7.70 1wg7A15 LEU 50 H -0.01 0.21 0.16 -0.55 8.37 8.18 1wg7A15 LEU 50 HA -0.02 0.09 0.28 -0.75 4.35 3.94 1wg7A15 LEU 50 HB2 0.05 -0.12 -0.03 -0.04 1.64 1.50 1wg7A15 LEU 50 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 1wg7A15 LEU 50 HG 0.05 0.04 -0.08 -0.04 1.64 1.60 1wg7A15 LEU 50 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1wg7A15 LEU 50 HD23 0.08 0.00 -0.44 -0.04 0.89 0.49 1wg7A15 GLY 51 H 0.00 0.14 0.08 -0.55 8.43 8.11 1wg7A15 GLY 51 HA2 0.01 0.19 0.50 -0.51 4.01 4.19 1wg7A15 GLY 51 HA3 0.00 0.04 0.41 -0.51 4.01 3.95 1wg7A15 ASP 52 H 0.03 0.48 -0.53 -0.55 8.40 7.83 1wg7A15 ASP 52 HA 0.02 0.20 0.67 -0.75 4.63 4.76 1wg7A15 ASP 52 HB2 0.04 -0.16 -0.06 -0.04 2.71 2.49 1wg7A15 ASP 52 HB3 0.03 -0.08 -0.01 -0.04 2.70 2.60 1wg7A15 GLY 53 H 0.07 0.06 0.07 -0.55 8.43 8.08 1wg7A15 GLY 53 HA2 0.10 0.16 0.40 -0.51 4.01 4.16 1wg7A15 GLY 53 HA3 0.07 -0.12 0.52 -0.51 4.01 3.96 1wg7A15 SER 54 H 0.09 -0.03 0.11 -0.55 8.46 8.08 1wg7A15 SER 54 HA 0.15 0.18 0.39 -0.75 4.49 4.45 1wg7A15 SER 54 HB2 0.10 -0.07 0.03 -0.04 3.95 3.97 1wg7A15 SER 54 HB3 0.13 0.01 0.11 -0.04 3.93 4.14 1wg7A15 TYR 55 H 0.25 0.20 0.20 -0.55 8.29 8.39 1wg7A15 TYR 55 HA 0.05 0.19 1.11 -0.75 4.56 5.15 1wg7A15 TYR 55 HB2 0.07 -0.00 0.09 -0.04 3.06 3.17 1wg7A15 TYR 55 HB3 0.08 -0.01 -0.10 -0.04 2.98 2.90 1wg7A15 TYR 55 HD2 0.06 0.05 -0.40 -0.04 7.15 6.82 1wg7A15 TYR 55 HE2 0.05 0.03 -0.29 -0.04 6.85 6.60 1wg7A15 ASN 56 H -0.04 0.90 0.43 -0.55 8.53 9.27 1wg7A15 ASN 56 HA 0.09 0.20 1.15 -0.75 4.76 5.44 1wg7A15 ASN 56 HB2 -0.01 0.03 0.07 -0.04 2.88 2.93 1wg7A15 ASN 56 HB3 -0.03 0.00 -0.09 -0.04 2.79 2.63 1wg7A15 ASN 56 HD21 0.07 0.05 -0.11 -0.04 7.03 7.00 1wg7A15 ASN 56 HD22 0.21 0.01 -0.11 -0.04 7.74 7.81 1wg7A15 LEU 57 H 0.01 0.27 0.27 -0.55 8.37 8.37 1wg7A15 LEU 57 HA 0.02 0.18 0.85 -0.75 4.35 4.65 1wg7A15 LEU 57 HB2 0.12 -0.02 -0.00 -0.04 1.64 1.70 1wg7A15 LEU 57 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 1wg7A15 LEU 57 HG 0.11 0.04 -0.35 -0.04 1.64 1.40 1wg7A15 LEU 57 HD13 0.12 0.04 -0.40 -0.04 0.93 0.65 1wg7A15 LEU 57 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 1wg7A15 ASN 58 H -0.12 0.58 0.39 -0.55 8.53 8.83 1wg7A15 ASN 58 HA -0.38 0.15 0.95 -0.75 4.76 4.72 1wg7A15 ASN 58 HB2 -0.10 0.00 0.16 -0.04 2.88 2.90 1wg7A15 ASN 58 HB3 -0.49 0.07 0.12 -0.04 2.79 2.44 1wg7A15 ASN 58 HD21 -0.12 0.03 0.01 -0.04 7.03 6.91 1wg7A15 ASN 58 HD22 -0.12 -0.04 -0.04 -0.04 7.74 7.50 1wg7A15 PHE 59 H -1.14 0.20 0.13 -0.55 8.34 6.97 1wg7A15 PHE 59 HA -0.35 0.16 1.18 -0.75 4.62 4.86 1wg7A15 PHE 59 HB2 -0.97 0.15 -0.06 -0.04 3.15 2.23 1wg7A15 PHE 59 HB3 -2.46 -0.08 -0.11 -0.04 3.06 0.37 1wg7A15 PHE 59 HD2 -0.54 0.06 -0.22 -0.04 7.28 6.55 1wg7A15 PHE 59 HE2 -0.30 0.04 -0.17 -0.04 7.38 6.92 1wg7A15 PHE 59 HZ -0.20 0.12 -0.16 -0.04 7.32 7.03 1wg7A15 TYR 60 H 0.24 0.44 0.21 -0.55 8.29 8.62 1wg7A15 TYR 60 HA -0.13 0.10 0.98 -0.75 4.56 4.76 1wg7A15 TYR 60 HB2 -0.09 0.19 -0.02 -0.04 3.06 3.11 1wg7A15 TYR 60 HB3 -0.10 -0.05 0.05 -0.04 2.98 2.84 1wg7A15 TYR 60 HD2 -0.03 0.03 -0.21 -0.04 7.15 6.90 1wg7A15 TYR 60 HE2 -0.04 0.19 -0.29 -0.04 6.85 6.68 1wg7A15 LYS 61 H 0.08 0.19 0.17 -0.55 8.42 8.30 1wg7A15 LYS 61 HA 0.13 0.13 0.55 -0.75 4.32 4.38 1wg7A15 LYS 61 HB2 0.08 0.04 0.11 -0.04 1.87 2.07 1wg7A15 LYS 61 HB3 0.07 0.00 0.15 -0.04 1.79 1.97 1wg7A15 LYS 61 HG2 0.10 -0.03 -0.13 -0.04 1.46 1.36 1wg7A15 LYS 61 HG3 0.16 0.01 0.05 -0.04 1.46 1.63 1wg7A15 LYS 61 HD2 0.09 0.01 0.04 -0.04 1.69 1.79 1wg7A15 LYS 61 HD3 0.07 0.02 0.04 -0.04 1.68 1.77 1wg7A15 LYS 61 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1wg7A15 LYS 61 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 1wg7A15 ASP 62 H 0.05 0.14 -0.10 -0.55 8.40 7.94 1wg7A15 ASP 62 HA 0.24 0.26 0.86 -0.75 4.63 5.23 1wg7A15 ASP 62 HB2 0.05 -0.14 0.13 -0.04 2.71 2.71 1wg7A15 ASP 62 HB3 0.11 0.10 -0.06 -0.04 2.70 2.80 1wg7A15 GLU 63 H -0.03 0.16 0.10 -0.55 8.60 8.28 1wg7A15 GLU 63 HA -1.97 0.07 0.34 -0.75 4.29 1.98 1wg7A15 GLU 63 HB2 -0.17 0.00 0.08 -0.04 2.09 1.96 1wg7A15 GLU 63 HB3 -0.52 0.02 0.01 -0.04 1.99 1.46 1wg7A15 GLU 63 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 1wg7A15 GLU 63 HG3 0.30 -0.03 0.03 -0.04 2.34 2.60 1wg7A15 LYS 64 H -0.20 0.01 -0.17 -0.55 8.42 7.50 1wg7A15 LYS 64 HA -0.24 0.02 0.39 -0.75 4.32 3.73 1wg7A15 LYS 64 HB2 -0.09 -0.03 0.12 -0.04 1.87 1.83 1wg7A15 LYS 64 HB3 -0.10 0.10 0.04 -0.04 1.79 1.79 1wg7A15 LYS 64 HG2 -0.11 0.01 -0.00 -0.04 1.46 1.32 1wg7A15 LYS 64 HG3 -0.07 -0.08 0.06 -0.04 1.46 1.32 1wg7A15 LYS 64 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1wg7A15 LYS 64 HD3 -0.05 0.03 0.00 -0.04 1.68 1.62 1wg7A15 LYS 64 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 1wg7A15 LYS 64 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1wg7A15 ILE 65 H -0.37 0.11 0.23 -0.55 8.25 7.68 1wg7A15 ILE 65 HA -0.76 0.17 0.56 -0.75 4.18 3.39 1wg7A15 ILE 65 HB -1.12 -0.03 0.11 -0.04 1.89 0.81 1wg7A15 ILE 65 HG12 -0.30 -0.03 0.03 -0.04 1.49 1.15 1wg7A15 ILE 65 HG13 -0.19 -0.06 0.08 -0.04 1.21 1.00 1wg7A15 ILE 65 HG23 -0.81 0.07 -0.05 -0.04 0.93 0.10 1wg7A15 ILE 65 HD13 -0.37 0.01 0.04 -0.04 0.88 0.52 1wg7A15 SER 66 H -0.16 0.15 0.04 -0.55 8.46 7.95 1wg7A15 SER 66 HA -0.00 0.00 0.40 -0.75 4.49 4.13 1wg7A15 SER 66 HB2 -0.09 -0.10 -0.34 -0.04 3.95 3.38 1wg7A15 SER 66 HB3 -0.05 0.11 0.33 -0.04 3.93 4.29 1wg7A15 LYS 67 H 0.00 0.46 -0.54 -0.55 8.42 7.80 1wg7A15 LYS 67 HA 0.02 0.06 0.33 -0.75 4.32 3.98 1wg7A15 LYS 67 HB2 0.06 0.07 -0.02 -0.04 1.87 1.94 1wg7A15 LYS 67 HB3 0.02 -0.12 0.16 -0.04 1.79 1.82 1wg7A15 LYS 67 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1wg7A15 LYS 67 HG3 -0.01 0.12 0.03 -0.04 1.46 1.56 1wg7A15 LYS 67 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1wg7A15 LYS 67 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1wg7A15 LYS 67 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1wg7A15 LYS 67 HE3 -0.01 0.04 0.00 -0.04 2.99 2.97 1wg7A15 GLU 68 H 0.01 0.07 0.11 -0.55 8.60 8.25 1wg7A15 GLU 68 HA -0.04 0.16 0.62 -0.75 4.29 4.28 1wg7A15 GLU 68 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 1wg7A15 GLU 68 HB3 -0.03 -0.09 0.16 -0.04 1.99 2.00 1wg7A15 GLU 68 HG2 -0.08 -0.09 -0.09 -0.04 2.34 2.04 1wg7A15 GLU 68 HG3 -0.13 0.30 -0.21 -0.04 2.34 2.25 1wg7A15 PRO 69 HA -0.81 0.05 0.46 -0.51 4.44 3.63 1wg7A15 PRO 69 HB2 -0.96 -0.03 0.21 -0.04 2.28 1.46 1wg7A15 PRO 69 HB3 -1.81 -0.03 -0.03 -0.04 2.02 0.11 1wg7A15 PRO 69 HG2 -0.40 0.04 0.03 -0.04 2.03 1.66 1wg7A15 PRO 69 HG3 -0.36 0.01 0.05 -0.04 2.03 1.69 1wg7A15 PRO 69 HD2 -0.19 0.06 0.16 -0.04 3.68 3.67 1wg7A15 PRO 69 HD3 -0.11 0.30 0.27 -0.04 3.65 4.07 1wg7A15 LYS 70 H -0.84 0.60 0.38 -0.55 8.42 8.01 1wg7A15 LYS 70 HA -0.23 0.18 0.77 -0.75 4.32 4.28 1wg7A15 LYS 70 HB2 -0.08 0.02 0.00 -0.04 1.87 1.77 1wg7A15 LYS 70 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 1wg7A15 LYS 70 HG2 -0.18 -0.02 -0.07 -0.04 1.46 1.15 1wg7A15 LYS 70 HG3 -0.04 -0.08 -0.06 -0.04 1.46 1.24 1wg7A15 LYS 70 HD2 0.05 0.01 -0.03 -0.04 1.69 1.69 1wg7A15 LYS 70 HD3 0.00 0.05 0.02 -0.04 1.68 1.70 1wg7A15 LYS 70 HE2 -0.03 0.10 -0.02 -0.04 2.99 3.00 1wg7A15 LYS 70 HE3 0.02 -0.20 0.06 -0.04 2.99 2.83 1wg7A15 GLY 71 H -1.26 0.17 0.14 -0.55 8.43 6.92 1wg7A15 GLY 71 HA2 -0.34 0.10 0.29 -0.51 4.01 3.55 1wg7A15 GLY 71 HA3 -0.33 0.08 0.45 -0.51 4.01 3.70 1wg7A15 SER 72 H -0.14 0.36 0.23 -0.55 8.46 8.36 1wg7A15 SER 72 HA -0.25 0.27 0.56 -0.75 4.49 4.31 1wg7A15 SER 72 HB2 -0.26 0.19 -0.08 -0.04 3.95 3.76 1wg7A15 SER 72 HB3 -0.17 -0.02 -0.23 -0.04 3.93 3.47 1wg7A15 ILE 73 H -0.16 0.19 0.17 -0.55 8.25 7.90 1wg7A15 ILE 73 HA -0.46 0.22 1.00 -0.75 4.18 4.19 1wg7A15 ILE 73 HB -0.11 -0.06 0.18 -0.04 1.89 1.86 1wg7A15 ILE 73 HG12 -1.11 -0.01 -0.05 -0.04 1.49 0.28 1wg7A15 ILE 73 HG13 -0.90 0.14 -0.33 -0.04 1.21 0.08 1wg7A15 ILE 73 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.74 1wg7A15 ILE 73 HD13 -0.12 0.00 -0.10 -0.04 0.88 0.62 1wg7A15 PHE 74 H -0.34 0.26 0.07 -0.55 8.34 7.78 1wg7A15 PHE 74 HA 0.06 0.14 0.59 -0.75 4.62 4.65 1wg7A15 PHE 74 HB2 0.10 -0.04 0.24 -0.04 3.15 3.41 1wg7A15 PHE 74 HB3 0.06 0.04 0.12 -0.04 3.06 3.25 1wg7A15 PHE 74 HD2 0.06 -0.04 -0.05 -0.04 7.28 7.22 1wg7A15 PHE 74 HE2 0.04 0.05 -0.06 -0.04 7.38 7.37 1wg7A15 PHE 74 HZ 0.03 0.06 -0.03 -0.04 7.32 7.34 1wg7A15 LEU 75 H 0.16 0.54 0.35 -0.55 8.37 8.88 1wg7A15 LEU 75 HA 0.15 0.01 0.33 -0.75 4.35 4.09 1wg7A15 LEU 75 HB2 0.16 0.12 0.13 -0.04 1.64 2.01 1wg7A15 LEU 75 HB3 0.14 0.02 0.02 -0.04 1.64 1.78 1wg7A15 LEU 75 HG 0.14 0.13 0.21 -0.04 1.64 2.08 1wg7A15 LEU 75 HD13 0.22 -0.04 -0.23 -0.04 0.93 0.84 1wg7A15 LEU 75 HD23 0.12 -0.05 -0.07 -0.04 0.89 0.85 1wg7A15 ASP 76 H 0.17 0.02 -0.31 -0.55 8.40 7.73 1wg7A15 ASP 76 HA 0.10 0.13 0.34 -0.75 4.63 4.45 1wg7A15 ASP 76 HB2 0.07 0.06 0.05 -0.04 2.71 2.84 1wg7A15 ASP 76 HB3 0.10 -0.10 0.07 -0.04 2.70 2.73 1wg7A15 SER 77 H 0.18 0.40 -0.40 -0.55 8.46 8.10 1wg7A15 SER 77 HA 0.08 0.24 0.84 -0.75 4.49 4.90 1wg7A15 SER 77 HB2 0.23 -0.04 0.09 -0.04 3.95 4.19 1wg7A15 SER 77 HB3 0.11 -0.09 0.06 -0.04 3.93 3.96 1wg7A15 CYS 78 H 0.16 0.39 0.13 -0.55 8.50 8.63 1wg7A15 CYS 78 HA 0.11 -0.11 0.39 -0.75 4.58 4.22 1wg7A15 CYS 78 HB2 0.15 -0.13 -0.08 -0.04 2.97 2.87 1wg7A15 CYS 78 HB3 0.11 0.11 0.00 -0.04 2.97 3.16 1wg7A15 MET 79 H 0.05 0.95 0.50 -0.55 8.47 9.42 1wg7A15 MET 79 HA 0.01 0.19 0.68 -0.75 4.52 4.64 1wg7A15 MET 79 HB2 0.01 -0.06 0.05 -0.04 2.15 2.12 1wg7A15 MET 79 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.96 1wg7A15 MET 79 HG2 0.02 0.14 -0.13 -0.04 2.63 2.62 1wg7A15 MET 79 HG3 0.02 -0.03 -0.50 -0.04 2.56 2.01 1wg7A15 MET 79 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1wg7A15 GLY 80 H 0.05 0.27 0.21 -0.55 8.43 8.42 1wg7A15 GLY 80 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 1wg7A15 GLY 80 HA3 0.02 0.14 0.46 -0.51 4.01 4.12 1wg7A15 VAL 81 H 0.05 0.23 0.18 -0.55 8.24 8.15 1wg7A15 VAL 81 HA 0.11 0.20 1.09 -0.75 4.13 4.78 1wg7A15 VAL 81 HB 0.05 0.08 0.18 -0.04 2.12 2.39 1wg7A15 VAL 81 HG13 0.18 0.01 -0.09 -0.04 0.97 1.03 1wg7A15 VAL 81 HG23 0.10 -0.03 -0.16 -0.04 0.95 0.81 1wg7A15 VAL 82 H 0.11 0.63 0.35 -0.55 8.24 8.78 1wg7A15 VAL 82 HA 0.06 0.19 0.85 -0.75 4.13 4.47 1wg7A15 VAL 82 HB 0.04 0.03 0.12 -0.04 2.12 2.27 1wg7A15 VAL 82 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1wg7A15 VAL 82 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 1wg7A15 GLN 83 H 0.06 0.18 0.22 -0.55 8.47 8.37 1wg7A15 GLN 83 HA 0.13 0.19 1.08 -0.75 4.36 5.00 1wg7A15 GLN 83 HB2 0.05 -0.04 0.16 -0.04 2.15 2.28 1wg7A15 GLN 83 HB3 0.06 0.07 0.03 -0.04 2.02 2.14 1wg7A15 GLN 83 HG2 0.09 0.03 0.03 -0.04 2.40 2.52 1wg7A15 GLN 83 HG3 0.05 0.00 -0.07 -0.04 2.39 2.33 1wg7A15 GLN 83 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 1wg7A15 GLN 83 HE22 0.06 -0.03 0.00 -0.04 7.69 7.68 1wg7A15 ASN 84 H 0.12 0.52 0.40 -0.55 8.53 9.03 1wg7A15 ASN 84 HA 0.04 0.18 1.00 -0.75 4.76 5.22 1wg7A15 ASN 84 HB2 0.09 0.08 -0.14 -0.04 2.88 2.87 1wg7A15 ASN 84 HB3 0.06 -0.12 0.03 -0.04 2.79 2.73 1wg7A15 ASN 84 HD21 0.03 -0.17 -0.02 -0.04 7.03 6.82 1wg7A15 ASN 84 HD22 0.02 0.10 -0.04 -0.04 7.74 7.78 1wg7A15 ASN 85 H 0.00 -0.12 0.16 -0.55 8.53 8.02 1wg7A15 ASN 85 HA -0.04 0.38 0.11 -0.75 4.76 4.46 1wg7A15 ASN 85 HB2 -0.02 0.20 -0.37 -0.04 2.88 2.65 1wg7A15 ASN 85 HB3 -0.04 -0.04 -0.18 -0.04 2.79 2.50 1wg7A15 ASN 85 HD21 -0.04 0.18 0.27 -0.04 7.03 7.40 1wg7A15 ASN 85 HD22 -0.14 -0.12 0.19 -0.04 7.74 7.63 1wg7A15 LYS 86 H -0.02 0.13 0.12 -0.55 8.42 8.09 1wg7A15 LYS 86 HA -0.05 0.12 0.30 -0.75 4.32 3.94 1wg7A15 LYS 86 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.88 1wg7A15 LYS 86 HB3 -0.04 0.02 0.02 -0.04 1.79 1.76 1wg7A15 LYS 86 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.42 1wg7A15 LYS 86 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 1wg7A15 LYS 86 HD2 -0.04 -0.01 0.06 -0.04 1.69 1.66 1wg7A15 LYS 86 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 1wg7A15 LYS 86 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1wg7A15 LYS 86 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1wg7A15 VAL 87 H -0.06 -0.21 -0.65 -0.55 8.24 6.78 1wg7A15 VAL 87 HA -0.19 0.18 0.77 -0.75 4.13 4.14 1wg7A15 VAL 87 HB -0.45 0.04 -0.07 -0.04 2.12 1.59 1wg7A15 VAL 87 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.71 1wg7A15 VAL 87 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 1wg7A15 ARG 88 H -0.06 -0.01 -0.14 -0.55 8.46 7.70 1wg7A15 ARG 88 HA -0.14 0.20 0.68 -0.75 4.34 4.32 1wg7A15 ARG 88 HB2 -0.16 0.13 -0.17 -0.04 1.90 1.65 1wg7A15 ARG 88 HB3 0.11 -0.03 -0.22 -0.04 1.80 1.63 1wg7A15 ARG 88 HG2 0.17 -0.06 -0.53 -0.04 1.67 1.22 1wg7A15 ARG 88 HG3 -0.01 -0.09 -0.14 -0.04 1.67 1.39 1wg7A15 ARG 88 HD2 0.04 0.01 -0.13 -0.04 3.22 3.10 1wg7A15 ARG 88 HD3 0.22 0.22 -0.09 -0.04 3.22 3.52 1wg7A15 ARG 89 H -0.21 0.19 0.06 -0.55 8.46 7.95 1wg7A15 ARG 89 HA -0.27 0.07 0.36 -0.75 4.34 3.74 1wg7A15 ARG 89 HB2 -0.78 -0.03 0.09 -0.04 1.90 1.14 1wg7A15 ARG 89 HB3 -1.48 0.00 -0.05 -0.04 1.80 0.22 1wg7A15 ARG 89 HG2 -0.24 0.03 0.07 -0.04 1.67 1.49 1wg7A15 ARG 89 HG3 -0.27 0.02 0.04 -0.04 1.67 1.42 1wg7A15 ARG 89 HD2 -0.19 -0.00 0.01 -0.04 3.22 3.00 1wg7A15 ARG 89 HD3 -0.35 -0.00 0.03 -0.04 3.22 2.85 1wg7A15 PHE 90 H -0.15 0.06 -0.53 -0.55 8.34 7.17 1wg7A15 PHE 90 HA 0.13 0.24 0.90 -0.75 4.62 5.13 1wg7A15 PHE 90 HB2 0.15 0.10 0.03 -0.04 3.15 3.39 1wg7A15 PHE 90 HB3 0.15 -0.03 -0.09 -0.04 3.06 3.04 1wg7A15 PHE 90 HD2 0.07 0.12 -0.16 -0.04 7.28 7.27 1wg7A15 PHE 90 HE2 0.04 0.07 -0.05 -0.04 7.38 7.40 1wg7A15 PHE 90 HZ 0.03 0.05 -0.02 -0.04 7.32 7.34 1wg7A15 ALA 91 H 0.18 0.42 -0.10 -0.55 8.40 8.35 1wg7A15 ALA 91 HA 0.15 0.15 1.01 -0.75 4.34 4.90 1wg7A15 ALA 91 HB3 0.23 0.01 -0.08 -0.04 1.41 1.53 1wg7A15 PHE 92 H -0.50 0.62 0.21 -0.55 8.34 8.12 1wg7A15 PHE 92 HA 0.05 0.10 1.01 -0.75 4.62 5.02 1wg7A15 PHE 92 HB2 0.04 0.10 0.03 -0.04 3.15 3.28 1wg7A15 PHE 92 HB3 0.07 -0.00 -0.02 -0.04 3.06 3.06 1wg7A15 PHE 92 HD2 0.06 -0.03 -0.21 -0.04 7.28 7.06 1wg7A15 PHE 92 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.16 1wg7A15 PHE 92 HZ -0.09 0.03 -0.11 -0.04 7.32 7.10 1wg7A15 GLU 93 H 0.11 0.19 0.06 -0.55 8.60 8.42 1wg7A15 GLU 93 HA -0.05 0.23 0.98 -0.75 4.29 4.70 1wg7A15 GLU 93 HB2 0.00 0.01 -0.13 -0.04 2.09 1.93 1wg7A15 GLU 93 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1wg7A15 GLU 93 HG2 0.01 -0.05 -0.40 -0.04 2.34 1.86 1wg7A15 GLU 93 HG3 -0.01 0.00 -0.39 -0.04 2.34 1.89 1wg7A15 LEU 94 H 0.03 0.62 0.25 -0.55 8.37 8.73 1wg7A15 LEU 94 HA 0.12 0.22 0.96 -0.75 4.35 4.89 1wg7A15 LEU 94 HB2 0.27 -0.10 0.29 -0.04 1.64 2.07 1wg7A15 LEU 94 HB3 0.22 -0.01 0.00 -0.04 1.64 1.82 1wg7A15 LEU 94 HG 0.14 -0.04 -0.04 -0.04 1.64 1.66 1wg7A15 LEU 94 HD13 0.18 0.02 -0.13 -0.04 0.93 0.95 1wg7A15 LEU 94 HD23 0.17 0.01 -0.24 -0.04 0.89 0.79 1wg7A15 LYS 95 H 0.05 0.53 0.29 -0.55 8.42 8.74 1wg7A15 LYS 95 HA -0.02 0.08 0.62 -0.75 4.32 4.25 1wg7A15 LYS 95 HB2 0.02 -0.01 0.17 -0.04 1.87 2.02 1wg7A15 LYS 95 HB3 0.00 0.08 0.03 -0.04 1.79 1.87 1wg7A15 LYS 95 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.36 1wg7A15 LYS 95 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 1wg7A15 LYS 95 HD2 -0.01 0.08 -0.03 -0.04 1.69 1.68 1wg7A15 LYS 95 HD3 -0.01 -0.06 -0.20 -0.04 1.68 1.37 1wg7A15 LYS 95 HE2 0.00 -0.05 -0.12 -0.04 2.99 2.79 1wg7A15 LYS 95 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 1wg7A15 MET 96 H -0.06 0.54 0.48 -0.55 8.47 8.88 1wg7A15 MET 96 HA 0.06 0.05 0.78 -0.75 4.52 4.66 1wg7A15 MET 96 HB2 -0.08 0.21 -0.13 -0.04 2.15 2.11 1wg7A15 MET 96 HB3 0.08 -0.17 -0.02 -0.04 2.03 1.88 1wg7A15 MET 96 HG2 -0.23 0.21 -0.02 -0.04 2.63 2.55 1wg7A15 MET 96 HG3 -0.20 -0.02 -0.14 -0.04 2.56 2.16 1wg7A15 MET 96 HE3 0.24 -0.02 -0.14 -0.04 2.10 2.14 1wg7A15 GLN 97 H 0.08 0.13 -0.05 -0.55 8.47 8.09 1wg7A15 GLN 97 HA 0.02 0.19 0.76 -0.75 4.36 4.58 1wg7A15 GLN 97 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1wg7A15 GLN 97 HB3 0.05 0.40 0.13 -0.04 2.02 2.56 1wg7A15 GLN 97 HG2 0.05 -0.09 -0.18 -0.04 2.40 2.14 1wg7A15 GLN 97 HG3 0.03 -0.03 -0.18 -0.04 2.39 2.17 1wg7A15 GLN 97 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1wg7A15 GLN 97 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1wg7A15 ASP 98 H 0.09 -0.02 -0.17 -0.55 8.40 7.75 1wg7A15 ASP 98 HA 0.05 0.20 0.57 -0.75 4.63 4.69 1wg7A15 ASP 98 HB2 0.19 -0.09 0.04 -0.04 2.71 2.81 1wg7A15 ASP 98 HB3 0.13 0.10 0.16 -0.04 2.70 3.04 1wg7A15 LYS 99 H 0.01 0.32 -0.87 -0.55 8.42 7.33 1wg7A15 LYS 99 HA -0.01 0.00 0.27 -0.75 4.32 3.83 1wg7A15 LYS 99 HB2 0.01 0.00 -0.24 -0.04 1.87 1.60 1wg7A15 LYS 99 HB3 -0.00 0.00 0.13 -0.04 1.79 1.88 1wg7A15 LYS 99 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1wg7A15 LYS 99 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1wg7A15 LYS 99 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1wg7A15 LYS 99 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1wg7A15 LYS 99 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1wg7A15 LYS 99 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1wg7A15 SER 100 H -0.06 0.26 -0.00 -0.55 8.46 8.11 1wg7A15 SER 100 HA -0.10 0.07 0.31 -0.75 4.49 4.01 1wg7A15 SER 100 HB2 -0.08 0.32 0.40 -0.04 3.95 4.55 1wg7A15 SER 100 HB3 -0.11 -0.05 -0.44 -0.04 3.93 3.29 1wg7A15 SER 101 H -0.29 0.33 0.18 -0.55 8.46 8.14 1wg7A15 SER 101 HA -0.40 0.21 0.70 -0.75 4.49 4.24 1wg7A15 SER 101 HB2 -0.09 -0.10 -0.21 -0.04 3.95 3.51 1wg7A15 SER 101 HB3 -0.10 0.00 0.08 -0.04 3.93 3.87 1wg7A15 TYR 102 H -0.18 0.27 0.27 -0.55 8.29 8.10 1wg7A15 TYR 102 HA -0.10 0.28 0.95 -0.75 4.56 4.93 1wg7A15 TYR 102 HB2 -0.11 -0.08 0.15 -0.04 3.06 2.98 1wg7A15 TYR 102 HB3 -0.15 0.08 0.01 -0.04 2.98 2.88 1wg7A15 TYR 102 HD2 -0.07 0.04 0.01 -0.04 7.15 7.08 1wg7A15 TYR 102 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.70 1wg7A15 LEU 103 H -0.07 0.33 0.07 -0.55 8.37 8.15 1wg7A15 LEU 103 HA -0.14 0.06 0.66 -0.75 4.35 4.17 1wg7A15 LEU 103 HB2 -0.02 -0.02 -0.09 -0.04 1.64 1.47 1wg7A15 LEU 103 HB3 -0.11 0.03 0.03 -0.04 1.64 1.55 1wg7A15 LEU 103 HG 0.03 -0.07 -0.18 -0.04 1.64 1.38 1wg7A15 LEU 103 HD13 0.27 0.04 -0.27 -0.04 0.93 0.93 1wg7A15 LEU 103 HD23 0.02 0.01 -0.36 -0.04 0.89 0.52 1wg7A15 LEU 104 H -0.47 0.53 0.40 -0.55 8.37 8.28 1wg7A15 LEU 104 HA -0.68 0.18 0.55 -0.75 4.35 3.65 1wg7A15 LEU 104 HB2 -1.29 0.08 0.07 -0.04 1.64 0.45 1wg7A15 LEU 104 HB3 -0.91 -0.08 0.01 -0.04 1.64 0.61 1wg7A15 LEU 104 HG -0.30 0.04 -0.15 -0.04 1.64 1.20 1wg7A15 LEU 104 HD13 -0.30 -0.01 -0.10 -0.04 0.93 0.47 1wg7A15 LEU 104 HD23 -0.71 -0.02 -0.23 -0.04 0.89 -0.11 1wg7A15 ALA 105 H -0.51 -0.02 0.19 -0.55 8.40 7.52 1wg7A15 ALA 105 HA -0.09 0.04 0.67 -0.75 4.34 4.20 1wg7A15 ALA 105 HB3 0.06 0.06 -0.02 -0.04 1.41 1.46 1wg7A15 ALA 106 H 0.38 0.37 0.17 -0.55 8.40 8.77 1wg7A15 ALA 106 HA 0.24 0.24 0.89 -0.75 4.34 4.95 1wg7A15 ALA 106 HB3 0.27 0.01 -0.24 -0.04 1.41 1.41 1wg7A15 ASP 107 H 0.18 0.14 0.13 -0.55 8.40 8.30 1wg7A15 ASP 107 HA 0.28 0.20 0.52 -0.75 4.63 4.88 1wg7A15 ASP 107 HB2 0.10 -0.06 0.08 -0.04 2.71 2.79 1wg7A15 ASP 107 HB3 0.11 0.03 0.07 -0.04 2.70 2.87 1wg7A15 SER 108 H 0.00 0.05 -0.11 -0.55 8.46 7.86 1wg7A15 SER 108 HA -0.55 0.30 0.71 -0.75 4.49 4.20 1wg7A15 SER 108 HB2 -0.10 -0.14 0.01 -0.04 3.95 3.68 1wg7A15 SER 108 HB3 -0.20 -0.06 0.12 -0.04 3.93 3.74 1wg7A15 GLU 109 H -0.72 0.25 0.12 -0.55 8.60 7.70 1wg7A15 GLU 109 HA -0.19 0.15 0.34 -0.75 4.29 3.84 1wg7A15 GLU 109 HB2 0.04 0.09 0.03 -0.04 2.09 2.20 1wg7A15 GLU 109 HB3 -0.09 0.09 0.10 -0.04 1.99 2.05 1wg7A15 GLU 109 HG2 -0.18 -0.12 0.15 -0.04 2.34 2.15 1wg7A15 GLU 109 HG3 -0.07 0.03 -0.04 -0.04 2.34 2.22 1wg7A15 VAL 110 H -0.13 0.13 -0.12 -0.55 8.24 7.57 1wg7A15 VAL 110 HA -0.06 0.14 0.42 -0.75 4.13 3.88 1wg7A15 VAL 110 HB -0.06 0.08 0.10 -0.04 2.12 2.20 1wg7A15 VAL 110 HG13 -0.07 0.00 0.03 -0.04 0.97 0.90 1wg7A15 VAL 110 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.82 1wg7A15 GLU 111 H -0.04 0.08 -0.13 -0.55 8.60 7.96 1wg7A15 GLU 111 HA -0.01 0.08 0.35 -0.75 4.29 3.95 1wg7A15 GLU 111 HB2 0.05 -0.15 0.14 -0.04 2.09 2.09 1wg7A15 GLU 111 HB3 0.18 0.07 0.11 -0.04 1.99 2.31 1wg7A15 GLU 111 HG2 0.09 0.10 0.11 -0.04 2.34 2.60 1wg7A15 GLU 111 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1wg7A15 MET 112 H 0.01 0.15 -1.05 -0.55 8.47 7.04 1wg7A15 MET 112 HA 0.25 0.07 0.65 -0.75 4.52 4.74 1wg7A15 MET 112 HB2 0.28 -0.02 -0.02 -0.04 2.15 2.36 1wg7A15 MET 112 HB3 0.12 0.13 0.16 -0.04 2.03 2.40 1wg7A15 MET 112 HG2 0.07 -0.02 -0.16 -0.04 2.63 2.49 1wg7A15 MET 112 HG3 0.57 -0.03 -0.29 -0.04 2.56 2.77 1wg7A15 MET 112 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.13 1wg7A15 GLU 113 H -0.04 0.50 0.22 -0.55 8.60 8.73 1wg7A15 GLU 113 HA -0.11 0.11 0.62 -0.75 4.29 4.15 1wg7A15 GLU 113 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 1wg7A15 GLU 113 HB3 -0.02 0.05 0.08 -0.04 1.99 2.05 1wg7A15 GLU 113 HG2 -0.07 0.06 0.26 -0.04 2.34 2.55 1wg7A15 GLU 113 HG3 -0.07 -0.00 -0.34 -0.04 2.34 1.89 1wg7A15 GLU 114 H -0.11 0.95 0.12 -0.55 8.60 9.02 1wg7A15 GLU 114 HA -0.17 0.06 0.34 -0.75 4.29 3.77 1wg7A15 GLU 114 HB2 -0.34 -0.01 0.05 -0.04 2.09 1.75 1wg7A15 GLU 114 HB3 -0.40 0.01 -0.01 -0.04 1.99 1.55 1wg7A15 GLU 114 HG2 -0.13 -0.03 0.01 -0.04 2.34 2.15 1wg7A15 GLU 114 HG3 -0.13 -0.10 -0.45 -0.04 2.34 1.61 1wg7A15 TRP 115 H -0.06 0.28 -0.31 -0.55 7.97 7.33 1wg7A15 TRP 115 HA -0.07 0.02 0.36 -0.75 4.62 4.18 1wg7A15 TRP 115 HB2 -0.29 0.10 0.02 -0.04 3.23 3.02 1wg7A15 TRP 115 HB3 -0.03 -0.02 -0.11 -0.04 3.23 3.03 1wg7A15 TRP 115 HD1 0.03 0.35 0.08 -0.04 7.22 7.64 1wg7A15 TRP 115 HE1 -0.06 0.03 -0.16 -0.04 10.20 9.97 1wg7A15 TRP 115 HE3 0.03 -0.09 -0.10 -0.04 7.59 7.40 1wg7A15 TRP 115 HZ2 -0.10 0.01 -0.18 -0.04 7.44 7.13 1wg7A15 TRP 115 HZ3 0.08 -0.06 -0.17 -0.04 7.13 6.95 1wg7A15 TRP 115 HH2 0.07 0.21 -0.21 -0.04 7.19 7.21 1wg7A15 ILE 116 H -0.41 0.36 -0.27 -0.55 8.25 7.38 1wg7A15 ILE 116 HA -0.22 -0.05 0.25 -0.75 4.18 3.41 1wg7A15 ILE 116 HB -0.25 0.05 0.24 -0.04 1.89 1.90 1wg7A15 ILE 116 HG12 -0.24 -0.05 -0.01 -0.04 1.49 1.16 1wg7A15 ILE 116 HG13 -1.34 0.01 0.08 -0.04 1.21 -0.07 1wg7A15 ILE 116 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1wg7A15 ILE 116 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.65 1wg7A15 THR 117 H -0.09 0.34 -0.99 -0.55 8.28 6.99 1wg7A15 THR 117 HA -0.02 0.06 0.59 -0.75 4.39 4.26 1wg7A15 THR 117 HB -0.08 0.22 0.19 -0.04 4.32 4.60 1wg7A15 THR 117 HG23 -0.05 -0.02 -0.12 -0.04 1.22 1.00 1wg7A15 ILE 118 H -0.06 0.63 0.24 -0.55 8.25 8.50 1wg7A15 ILE 118 HA -0.00 -0.01 0.37 -0.75 4.18 3.79 1wg7A15 ILE 118 HB -0.10 0.11 0.19 -0.04 1.89 2.05 1wg7A15 ILE 118 HG12 -0.19 0.07 -0.02 -0.04 1.49 1.32 1wg7A15 ILE 118 HG13 -0.01 -0.10 0.05 -0.04 1.21 1.11 1wg7A15 ILE 118 HG23 0.25 -0.03 -0.21 -0.04 0.93 0.90 1wg7A15 ILE 118 HD13 -0.12 0.05 0.09 -0.04 0.88 0.86 1wg7A15 LEU 119 H 0.16 0.83 -0.26 -0.55 8.37 8.55 1wg7A15 LEU 119 HA 0.17 -0.04 0.33 -0.75 4.35 4.06 1wg7A15 LEU 119 HB2 0.12 0.15 -0.13 -0.04 1.64 1.74 1wg7A15 LEU 119 HB3 0.14 -0.02 -0.14 -0.04 1.64 1.57 1wg7A15 LEU 119 HG 0.18 -0.05 -0.10 -0.04 1.64 1.64 1wg7A15 LEU 119 HD13 0.45 0.02 -0.12 -0.04 0.93 1.25 1wg7A15 LEU 119 HD23 0.25 -0.01 -0.20 -0.04 0.89 0.89 1wg7A15 ASN 120 H 0.05 0.45 -0.10 -0.55 8.53 8.39 1wg7A15 ASN 120 HA 0.05 -0.04 0.38 -0.75 4.76 4.40 1wg7A15 ASN 120 HB2 0.02 -0.06 0.21 -0.04 2.88 3.01 1wg7A15 ASN 120 HB3 0.03 0.02 0.26 -0.04 2.79 3.06 1wg7A15 ASN 120 HD21 0.00 -0.03 0.07 -0.04 7.03 7.04 1wg7A15 ASN 120 HD22 -0.01 -0.14 -0.00 -0.04 7.74 7.55 1wg7A15 LYS 121 H 0.04 0.32 -1.01 -0.55 8.42 7.21 1wg7A15 LYS 121 HA 0.00 0.03 0.52 -0.75 4.32 4.12 1wg7A15 LYS 121 HB2 -0.00 0.05 -0.32 -0.04 1.87 1.56 1wg7A15 LYS 121 HB3 -0.00 0.05 0.18 -0.04 1.79 1.98 1wg7A15 LYS 121 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1wg7A15 LYS 121 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1wg7A15 LYS 121 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1wg7A15 LYS 121 HD3 -0.02 -0.03 -0.14 -0.04 1.68 1.45 1wg7A15 LYS 121 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1wg7A15 LYS 121 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1wg7A15 ILE 122 H 0.03 0.70 0.19 -0.55 8.25 8.63 1wg7A15 ILE 122 HA -0.07 0.04 0.45 -0.75 4.18 3.85 1wg7A15 ILE 122 HB 0.09 0.09 0.13 -0.04 1.89 2.15 1wg7A15 ILE 122 HG12 -0.16 -0.09 -0.04 -0.04 1.49 1.17 1wg7A15 ILE 122 HG13 -0.26 -0.01 -0.02 -0.04 1.21 0.88 1wg7A15 ILE 122 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 1wg7A15 ILE 122 HD13 0.12 -0.00 -0.01 -0.04 0.88 0.95 1wg7A15 LEU 123 H 0.06 0.56 -0.18 -0.55 8.37 8.26 1wg7A15 LEU 123 HA 0.07 0.15 0.34 -0.75 4.35 4.16 1wg7A15 LEU 123 HB2 0.05 -0.08 0.09 -0.04 1.64 1.66 1wg7A15 LEU 123 HB3 0.04 0.11 -0.14 -0.04 1.64 1.61 1wg7A15 LEU 123 HG 0.07 0.19 -0.36 -0.04 1.64 1.49 1wg7A15 LEU 123 HD13 0.10 0.04 -0.01 -0.04 0.93 1.02 1wg7A15 LEU 123 HD23 0.08 -0.07 -0.42 -0.04 0.89 0.44 1wg7A15 GLN 124 H 0.05 0.49 -0.17 -0.55 8.47 8.29 1wg7A15 GLN 124 HA 0.12 0.05 0.43 -0.75 4.36 4.20 1wg7A15 GLN 124 HB2 0.04 0.21 0.24 -0.04 2.15 2.59 1wg7A15 GLN 124 HB3 0.07 -0.06 0.02 -0.04 2.02 2.02 1wg7A15 GLN 124 HG2 0.04 -0.03 0.09 -0.04 2.40 2.45 1wg7A15 GLN 124 HG3 0.03 0.05 0.12 -0.04 2.39 2.55 1wg7A15 GLN 124 HE21 0.02 0.00 0.05 -0.04 6.97 7.00 1wg7A15 GLN 124 HE22 0.04 -0.03 0.03 -0.04 7.69 7.69 1wg7A15 LEU 125 H 0.03 0.60 -0.19 -0.55 8.37 8.26 1wg7A15 LEU 125 HA 0.02 -0.01 0.42 -0.75 4.35 4.03 1wg7A15 LEU 125 HB2 -0.04 0.06 0.21 -0.04 1.64 1.84 1wg7A15 LEU 125 HB3 -0.05 0.03 0.03 -0.04 1.64 1.62 1wg7A15 LEU 125 HG -0.03 -0.00 0.04 -0.04 1.64 1.60 1wg7A15 LEU 125 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1wg7A15 LEU 125 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.65 1wg7A15 ASN 126 H 0.05 0.71 -0.32 -0.55 8.53 8.43 1wg7A15 ASN 126 HA 0.05 -0.07 0.38 -0.75 4.76 4.37 1wg7A15 ASN 126 HB2 0.08 0.27 0.27 -0.04 2.88 3.46 1wg7A15 ASN 126 HB3 0.10 0.01 -0.03 -0.04 2.79 2.82 1wg7A15 ASN 126 HD21 0.08 -0.24 0.02 -0.04 7.03 6.85 1wg7A15 ASN 126 HD22 0.06 0.05 0.07 -0.04 7.74 7.88 1wg7A15 PHE 127 H 0.21 0.44 -0.24 -0.55 8.34 8.20 1wg7A15 PHE 127 HA 0.01 0.04 0.49 -0.75 4.62 4.41 1wg7A15 PHE 127 HB2 0.02 0.08 0.16 -0.04 3.15 3.36 1wg7A15 PHE 127 HB3 0.01 0.21 0.25 -0.04 3.06 3.49 1wg7A15 PHE 127 HD2 0.01 0.01 0.05 -0.04 7.28 7.31 1wg7A15 PHE 127 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1wg7A15 PHE 127 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 1wg7A15 GLU 128 H 0.06 0.61 0.01 -0.55 8.60 8.73 1wg7A15 GLU 128 HA -0.26 0.00 0.45 -0.75 4.29 3.73 1wg7A15 GLU 128 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 1wg7A15 GLU 128 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.93 1wg7A15 GLU 128 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 1wg7A15 GLU 128 HG3 0.05 0.18 -0.02 -0.04 2.34 2.51 1wg7A15 ALA 129 H -0.01 0.40 -0.50 -0.55 8.40 7.75 1wg7A15 ALA 129 HA -0.02 0.02 0.48 -0.75 4.34 4.07 1wg7A15 ALA 129 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1wg7A15 ALA 130 H -0.04 0.39 -0.30 -0.55 8.40 7.90 1wg7A15 ALA 130 HA -0.01 0.09 0.54 -0.75 4.34 4.20 1wg7A15 ALA 130 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1wg7A15 MET 131 H -0.20 0.41 -0.02 -0.55 8.47 8.11 1wg7A15 MET 131 HA -0.10 0.04 0.45 -0.75 4.52 4.16 1wg7A15 MET 131 HB2 -0.23 0.07 0.07 -0.04 2.15 2.03 1wg7A15 MET 131 HB3 -0.16 -0.03 0.09 -0.04 2.03 1.89 1wg7A15 MET 131 HG2 -0.55 0.18 0.11 -0.04 2.63 2.33 1wg7A15 MET 131 HG3 -0.54 -0.03 0.02 -0.04 2.56 1.96 1wg7A15 MET 131 HE3 -0.07 -0.01 -0.00 -0.04 2.10 1.98 1wg7A15 GLN 132 H -0.07 0.20 -0.66 -0.55 8.47 7.39 1wg7A15 GLN 132 HA -0.04 0.06 0.58 -0.75 4.36 4.20 1wg7A15 GLN 132 HB2 -0.04 0.08 0.24 -0.04 2.15 2.39 1wg7A15 GLN 132 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.90 1wg7A15 GLN 132 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.24 1wg7A15 GLN 132 HG3 -0.04 -0.01 -0.03 -0.04 2.39 2.27 1wg7A15 GLN 132 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1wg7A15 GLN 132 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 1wg7A15 GLU 133 H -0.03 0.36 -0.17 -0.55 8.60 8.23 1wg7A15 GLU 133 HA -0.01 0.14 0.56 -0.75 4.29 4.22 1wg7A15 GLU 133 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1wg7A15 GLU 133 HB3 -0.00 0.15 0.13 -0.04 1.99 2.23 1wg7A15 GLU 133 HG2 -0.01 0.11 -0.04 -0.04 2.34 2.36 1wg7A15 GLU 133 HG3 0.01 -0.01 -0.29 -0.04 2.34 2.01 1wg7A15 LYS 134 H -0.03 0.46 -0.19 -0.55 8.42 8.10 1wg7A15 LYS 134 HA -0.01 -0.04 0.27 -0.75 4.32 3.78 1wg7A15 LYS 134 HB2 -0.04 0.17 0.19 -0.04 1.87 2.15 1wg7A15 LYS 134 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.70 1wg7A15 LYS 134 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 1wg7A15 LYS 134 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1wg7A15 LYS 134 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1wg7A15 LYS 134 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 1wg7A15 LYS 134 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1wg7A15 LYS 134 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1wg7A15 ARG 135 H -0.02 0.26 -0.56 -0.55 8.46 7.58 1wg7A15 ARG 135 HA -0.01 0.13 0.76 -0.75 4.34 4.47 1wg7A15 ARG 135 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 1wg7A15 ARG 135 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.85 1wg7A15 ARG 135 HG2 -0.02 -0.04 -0.26 -0.04 1.67 1.32 1wg7A15 ARG 135 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.62 1wg7A15 ARG 135 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1wg7A15 ARG 135 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1wg7A15 ASN 136 H -0.00 0.49 -0.66 -0.55 8.53 7.81 1wg7A15 ASN 136 HA -0.00 -0.05 0.45 -0.75 4.76 4.40 1wg7A15 ASN 136 HB2 -0.01 0.20 -0.19 -0.04 2.88 2.84 1wg7A15 ASN 136 HB3 -0.00 -0.00 0.19 -0.04 2.79 2.93 1wg7A15 ASN 136 HD21 -0.01 0.07 0.00 -0.04 7.03 7.06 1wg7A15 ASN 136 HD22 -0.00 -0.09 0.01 -0.04 7.74 7.61 1wg7A15 GLY 137 H 0.00 0.11 0.05 -0.55 8.43 8.04 1wg7A15 GLY 137 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1wg7A15 GLY 137 HA3 0.01 0.14 0.73 -0.51 4.01 4.38 1wg7A15 ASP 138 H 0.02 0.52 0.24 -0.55 8.40 8.62 1wg7A15 ASP 138 HA 0.02 0.11 0.37 -0.75 4.63 4.37 1wg7A15 ASP 138 HB2 0.03 -0.04 -0.42 -0.04 2.71 2.25 1wg7A15 ASP 138 HB3 0.06 -0.08 -0.15 -0.04 2.70 2.48 1wg7A15 SER 139 H 0.02 0.16 0.04 -0.55 8.46 8.13 1wg7A15 SER 139 HA 0.04 0.24 1.04 -0.75 4.49 5.06 1wg7A15 SER 139 HB2 0.01 0.06 0.12 -0.04 3.95 4.11 1wg7A15 SER 139 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 1wg7A15 HIS 140 H 0.13 0.19 -0.04 -0.55 8.41 8.14 1wg7A15 HIS 140 HA 0.00 0.12 0.47 -0.75 4.63 4.47 1wg7A15 HIS 140 HB2 0.00 0.04 0.02 -0.04 3.26 3.29 1wg7A15 HIS 140 HB3 0.00 -0.02 -0.04 -0.04 3.20 3.10 1wg7A15 HIS 140 HD2 0.00 0.03 -0.03 -0.04 6.97 6.92 1wg7A15 HIS 140 HE1 -0.00 0.04 -0.09 -0.04 7.75 7.66 1wg7A15 GLU 141 H -0.36 0.15 -0.02 -0.55 8.60 7.83 1wg7A15 GLU 141 HA 0.05 0.15 0.67 -0.75 4.29 4.41 1wg7A15 GLU 141 HB2 -0.10 0.00 0.04 -0.04 2.09 1.99 1wg7A15 GLU 141 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1wg7A15 GLU 141 HG2 -0.01 -0.08 -0.06 -0.04 2.34 2.15 1wg7A15 GLU 141 HG3 0.01 0.20 -0.04 -0.04 2.34 2.47 1wg7A15 ASP 142 H 0.14 0.16 -0.13 -0.55 8.40 8.02 1wg7A15 ASP 142 HA 0.13 0.12 0.61 -0.75 4.63 4.74 1wg7A15 ASP 142 HB2 0.06 -0.03 0.03 -0.04 2.71 2.73 1wg7A15 ASP 142 HB3 0.05 -0.04 0.12 -0.04 2.70 2.78 1wg7A15 ASP 143 H 0.04 0.23 0.14 -0.55 8.40 8.26 1wg7A15 ASP 143 HA 0.00 0.04 0.29 -0.75 4.63 4.21 1wg7A15 ASP 143 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 1wg7A15 ASP 143 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.62 1wg7A15 GLU 144 H -0.01 0.10 -0.04 -0.55 8.60 8.10 1wg7A15 GLU 144 HA -0.01 0.05 0.34 -0.75 4.29 3.92 1wg7A15 GLU 144 HB2 -0.01 0.09 -0.52 -0.04 2.09 1.61 1wg7A15 GLU 144 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 1wg7A15 GLU 144 HG2 -0.00 0.01 0.12 -0.04 2.34 2.43 1wg7A15 GLU 144 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1wg7A15 SER 145 H -0.01 0.34 0.16 -0.55 8.46 8.40 1wg7A15 SER 145 HA -0.02 0.06 0.39 -0.75 4.49 4.16 1wg7A15 SER 145 HB2 -0.05 -0.15 -0.32 -0.04 3.95 3.40 1wg7A15 SER 145 HB3 -0.05 0.10 0.01 -0.04 3.93 3.95 1wg7A15 GLY 146 H -0.01 0.19 0.16 -0.55 8.43 8.22 1wg7A15 GLY 146 HA2 -0.01 0.19 0.82 -0.51 4.01 4.50 1wg7A15 GLY 146 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 1wg7A15 PRO 147 HA 0.01 0.14 0.51 -0.51 4.44 4.59 1wg7A15 PRO 147 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 1wg7A15 PRO 147 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1wg7A15 PRO 147 HG2 0.00 0.02 0.01 -0.04 2.03 2.03 1wg7A15 PRO 147 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1wg7A15 PRO 147 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 1wg7A15 PRO 147 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1wg7A15 SER 148 H 0.02 0.19 0.06 -0.55 8.46 8.17 1wg7A15 SER 148 HA 0.02 0.06 0.55 -0.75 4.49 4.37 1wg7A15 SER 148 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.92 1wg7A15 SER 148 HB3 0.04 0.05 -0.03 -0.04 3.93 3.95 1wg7A15 SER 149 H 0.02 0.15 0.09 -0.55 8.46 8.16 1wg7A15 SER 149 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1wg7A15 SER 149 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 1wg7A15 SER 149 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1wg7A15 GLY 150 H 0.01 0.10 0.17 -0.55 8.43 8.17 1wg7A15 GLY 150 HA2 0.01 0.00 0.22 -0.51 4.01 3.73 1wg7A15 GLY 150 HA3 0.01 0.19 0.58 -0.51 4.01 4.28