============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 -9.519 8.870 -11.984 -99.200 -91.000 TRP 31 1.040 -6.811 3.183 -1.704 -99.200 -91.000 TRP6 31 1.020 -5.948 2.197 0.245 -99.200 -91.000 HIS 34 0.900 -4.287 11.489 -3.439 -99.200 -91.000 PHE 41 1.000 -3.418 -4.933 8.414 -99.200 -91.000 PHE 60 1.000 -1.800 -4.972 3.430 -99.200 -91.000 TYR 62 0.840 5.999 -5.240 1.386 -99.200 -91.000 TYR 84 0.840 9.822 -2.559 -1.073 -99.200 -91.000 TYR 85 0.840 5.378 1.993 -3.742 -99.200 -91.000 TYR 86 0.840 6.180 5.622 0.737 -99.200 -91.000 PHE 105 1.000 0.400 -10.117 -5.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi0A3 GLY 1 HA2 -0.01 -0.09 0.21 -0.51 4.01 3.61 1wi0A3 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.63 1wi0A3 SER 2 H -0.01 0.02 0.08 -0.55 8.46 8.00 1wi0A3 SER 2 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 1wi0A3 SER 2 HB2 -0.01 0.02 0.07 -0.04 3.95 3.98 1wi0A3 SER 2 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 1wi0A3 SER 3 H -0.02 0.06 0.16 -0.55 8.46 8.11 1wi0A3 SER 3 HA -0.03 0.11 0.73 -0.75 4.49 4.54 1wi0A3 SER 3 HB2 -0.06 -0.02 0.01 -0.04 3.95 3.85 1wi0A3 SER 3 HB3 -0.04 0.03 0.09 -0.04 3.93 3.98 1wi0A3 GLY 4 H -0.03 0.10 0.15 -0.55 8.43 8.10 1wi0A3 GLY 4 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1wi0A3 GLY 4 HA3 -0.03 0.03 0.32 -0.51 4.01 3.81 1wi0A3 SER 5 H -0.01 0.04 0.17 -0.55 8.46 8.11 1wi0A3 SER 5 HA -0.01 0.26 0.97 -0.75 4.49 4.95 1wi0A3 SER 5 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.95 1wi0A3 SER 5 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.86 1wi0A3 SER 6 H -0.01 0.13 0.25 -0.55 8.46 8.29 1wi0A3 SER 6 HA 0.00 0.24 0.84 -0.75 4.49 4.82 1wi0A3 SER 6 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 1wi0A3 SER 6 HB3 0.01 0.01 -0.03 -0.04 3.93 3.87 1wi0A3 GLY 7 H 0.02 0.08 0.05 -0.55 8.43 8.03 1wi0A3 GLY 7 HA2 0.04 0.01 0.40 -0.51 4.01 3.94 1wi0A3 GLY 7 HA3 0.03 0.19 0.90 -0.51 4.01 4.63 1wi0A3 PRO 8 HA 0.08 0.15 0.49 -0.51 4.44 4.65 1wi0A3 PRO 8 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 1wi0A3 PRO 8 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1wi0A3 PRO 8 HG2 0.04 0.03 0.00 -0.04 2.03 2.07 1wi0A3 PRO 8 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1wi0A3 PRO 8 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 1wi0A3 PRO 8 HD3 0.03 0.02 0.22 -0.04 3.65 3.88 1wi0A3 PHE 9 H 0.19 0.18 0.09 -0.55 8.34 8.25 1wi0A3 PHE 9 HA 0.03 0.14 0.93 -0.75 4.62 4.96 1wi0A3 PHE 9 HB2 0.01 -0.03 -0.01 -0.04 3.15 3.08 1wi0A3 PHE 9 HB3 0.02 0.04 0.05 -0.04 3.06 3.13 1wi0A3 PHE 9 HD2 0.02 0.08 -0.02 -0.04 7.28 7.32 1wi0A3 PHE 9 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.33 1wi0A3 PHE 9 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.28 1wi0A3 CYS 10 H -0.10 0.10 0.05 -0.55 8.50 8.01 1wi0A3 CYS 10 HA -0.00 0.02 0.35 -0.75 4.58 4.19 1wi0A3 CYS 10 HB2 -0.06 0.01 0.05 -0.04 2.97 2.93 1wi0A3 CYS 10 HB3 -0.01 0.01 0.08 -0.04 2.97 3.01 1wi0A3 ALA 11 H -0.01 0.02 0.12 -0.55 8.40 7.99 1wi0A3 ALA 11 HA -0.00 0.09 0.36 -0.75 4.34 4.03 1wi0A3 ALA 11 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1wi0A3 MET 12 H -0.01 0.20 0.07 -0.55 8.47 8.18 1wi0A3 MET 12 HA -0.07 0.10 0.74 -0.75 4.52 4.54 1wi0A3 MET 12 HB2 -0.07 0.13 -0.17 -0.04 2.15 2.00 1wi0A3 MET 12 HB3 0.01 -0.01 0.09 -0.04 2.03 2.07 1wi0A3 MET 12 HG2 -0.07 -0.07 -0.04 -0.04 2.63 2.41 1wi0A3 MET 12 HG3 -0.14 0.03 -0.08 -0.04 2.56 2.33 1wi0A3 MET 12 HE3 0.14 0.01 -0.05 -0.04 2.10 2.16 1wi0A3 GLU 13 H -0.04 0.15 -0.23 -0.55 8.60 7.93 1wi0A3 GLU 13 HA -0.01 0.03 0.38 -0.75 4.29 3.93 1wi0A3 GLU 13 HB2 -0.01 0.13 -0.27 -0.04 2.09 1.91 1wi0A3 GLU 13 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 1wi0A3 GLU 13 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.38 1wi0A3 GLU 13 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1wi0A3 ASN 14 H -0.03 0.11 0.05 -0.55 8.53 8.12 1wi0A3 ASN 14 HA -0.03 0.01 0.38 -0.75 4.76 4.37 1wi0A3 ASN 14 HB2 -0.02 -0.05 -0.15 -0.04 2.88 2.62 1wi0A3 ASN 14 HB3 -0.03 0.12 0.25 -0.04 2.79 3.09 1wi0A3 ASN 14 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.87 1wi0A3 ASN 14 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 1wi0A3 GLN 15 H -0.06 0.27 0.10 -0.55 8.47 8.23 1wi0A3 GLN 15 HA -0.06 0.09 0.43 -0.75 4.36 4.06 1wi0A3 GLN 15 HB2 -0.06 -0.12 -0.50 -0.04 2.15 1.42 1wi0A3 GLN 15 HB3 -0.09 -0.04 -0.11 -0.04 2.02 1.74 1wi0A3 GLN 15 HG2 -0.05 -0.09 0.18 -0.04 2.40 2.40 1wi0A3 GLN 15 HG3 -0.04 0.38 0.14 -0.04 2.39 2.83 1wi0A3 GLN 15 HE21 -0.04 -0.07 0.03 -0.04 6.97 6.85 1wi0A3 GLN 15 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 1wi0A3 VAL 16 H -0.09 0.08 0.12 -0.55 8.24 7.79 1wi0A3 VAL 16 HA -0.12 0.00 0.39 -0.75 4.13 3.65 1wi0A3 VAL 16 HB -0.39 0.19 0.28 -0.04 2.12 2.15 1wi0A3 VAL 16 HG13 -0.20 -0.01 0.03 -0.04 0.97 0.75 1wi0A3 VAL 16 HG23 -0.38 -0.02 -0.47 -0.04 0.95 0.04 1wi0A3 LEU 17 H -0.19 0.67 0.43 -0.55 8.37 8.74 1wi0A3 LEU 17 HA 0.05 0.16 0.92 -0.75 4.35 4.72 1wi0A3 LEU 17 HB2 0.16 -0.00 -0.02 -0.04 1.64 1.74 1wi0A3 LEU 17 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.49 1wi0A3 LEU 17 HG -0.31 0.00 -0.39 -0.04 1.64 0.90 1wi0A3 LEU 17 HD13 -0.33 -0.00 -0.04 -0.04 0.93 0.52 1wi0A3 LEU 17 HD23 -0.25 -0.03 -0.11 -0.04 0.89 0.46 1wi0A3 VAL 18 H -0.06 0.20 0.14 -0.55 8.24 7.97 1wi0A3 VAL 18 HA -0.20 0.24 0.93 -0.75 4.13 4.35 1wi0A3 VAL 18 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 1wi0A3 VAL 18 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 1wi0A3 VAL 18 HG23 -0.11 0.05 -0.29 -0.04 0.95 0.57 1wi0A3 ILE 19 H -0.23 0.50 0.13 -0.55 8.25 8.11 1wi0A3 ILE 19 HA -0.21 0.16 0.84 -0.75 4.18 4.22 1wi0A3 ILE 19 HB -0.04 0.01 0.17 -0.04 1.89 1.99 1wi0A3 ILE 19 HG12 -0.34 0.04 -0.08 -0.04 1.49 1.08 1wi0A3 ILE 19 HG13 -0.44 -0.09 -0.21 -0.04 1.21 0.43 1wi0A3 ILE 19 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.71 1wi0A3 ILE 19 HD13 -0.64 0.00 -0.08 -0.04 0.88 0.12 1wi0A3 ARG 20 H -0.10 0.30 -0.21 -0.55 8.46 7.90 1wi0A3 ARG 20 HA -0.02 0.28 0.72 -0.75 4.34 4.57 1wi0A3 ARG 20 HB2 -0.02 -0.02 -0.15 -0.04 1.90 1.66 1wi0A3 ARG 20 HB3 -0.06 -0.02 -0.16 -0.04 1.80 1.53 1wi0A3 ARG 20 HG2 -0.10 -0.03 -0.32 -0.04 1.67 1.18 1wi0A3 ARG 20 HG3 -0.03 0.03 -0.28 -0.04 1.67 1.35 1wi0A3 ARG 20 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.07 1wi0A3 ARG 20 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 1wi0A3 ILE 21 H -0.00 0.57 0.29 -0.55 8.25 8.56 1wi0A3 ILE 21 HA -0.10 0.11 0.61 -0.75 4.18 4.05 1wi0A3 ILE 21 HB -0.01 -0.02 0.16 -0.04 1.89 1.97 1wi0A3 ILE 21 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 1wi0A3 ILE 21 HG13 -0.02 -0.05 -0.16 -0.04 1.21 0.94 1wi0A3 ILE 21 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.70 1wi0A3 ILE 21 HD13 0.11 0.04 -0.04 -0.04 0.88 0.95 1wi0A3 LYS 22 H -0.25 0.76 0.48 -0.55 8.42 8.85 1wi0A3 LYS 22 HA -0.07 -0.00 0.56 -0.75 4.32 4.06 1wi0A3 LYS 22 HB2 -0.49 -0.03 0.12 -0.04 1.87 1.44 1wi0A3 LYS 22 HB3 -0.24 -0.03 0.26 -0.04 1.79 1.73 1wi0A3 LYS 22 HG2 0.52 -0.08 -0.04 -0.04 1.46 1.82 1wi0A3 LYS 22 HG3 0.18 0.01 -0.35 -0.04 1.46 1.26 1wi0A3 LYS 22 HD2 0.09 0.20 0.07 -0.04 1.69 2.01 1wi0A3 LYS 22 HD3 0.02 -0.02 0.11 -0.04 1.68 1.75 1wi0A3 LYS 22 HE2 0.15 -0.03 0.00 -0.04 2.99 3.07 1wi0A3 LYS 22 HE3 0.36 -0.04 -0.01 -0.04 2.99 3.26 1wi0A3 ILE 23 H 0.01 0.46 0.45 -0.55 8.25 8.63 1wi0A3 ILE 23 HA 0.03 0.21 0.75 -0.75 4.18 4.41 1wi0A3 ILE 23 HB 0.02 -0.16 -0.32 -0.04 1.89 1.38 1wi0A3 ILE 23 HG12 -0.00 0.20 -0.07 -0.04 1.49 1.57 1wi0A3 ILE 23 HG13 0.00 -0.16 -0.32 -0.04 1.21 0.70 1wi0A3 ILE 23 HG23 0.01 0.04 -0.19 -0.04 0.93 0.76 1wi0A3 ILE 23 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 1wi0A3 PRO 24 HA 0.05 0.01 0.55 -0.51 4.44 4.54 1wi0A3 PRO 24 HB2 0.03 0.04 0.03 -0.04 2.28 2.33 1wi0A3 PRO 24 HB3 0.04 0.02 0.07 -0.04 2.02 2.12 1wi0A3 PRO 24 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1wi0A3 PRO 24 HG3 0.03 0.06 0.08 -0.04 2.03 2.17 1wi0A3 PRO 24 HD2 0.02 0.10 0.12 -0.04 3.68 3.88 1wi0A3 PRO 24 HD3 0.04 0.23 0.24 -0.04 3.65 4.11 1wi0A3 ASN 25 H 0.04 0.13 0.20 -0.55 8.53 8.36 1wi0A3 ASN 25 HA 0.03 -0.03 0.37 -0.75 4.76 4.38 1wi0A3 ASN 25 HB2 0.02 -0.00 -0.24 -0.04 2.88 2.62 1wi0A3 ASN 25 HB3 0.02 0.04 0.21 -0.04 2.79 3.01 1wi0A3 ASN 25 HD21 0.02 0.03 0.00 -0.04 7.03 7.03 1wi0A3 ASN 25 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1wi0A3 SER 26 H 0.02 0.00 -0.08 -0.55 8.46 7.86 1wi0A3 SER 26 HA 0.01 0.06 0.39 -0.75 4.49 4.20 1wi0A3 SER 26 HB2 0.01 0.29 -0.60 -0.04 3.95 3.62 1wi0A3 SER 26 HB3 0.01 -0.08 -0.26 -0.04 3.93 3.57 1wi0A3 GLY 27 H 0.02 0.25 0.02 -0.55 8.43 8.18 1wi0A3 GLY 27 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1wi0A3 GLY 27 HA3 0.01 0.18 0.82 -0.51 4.01 4.51 1wi0A3 ALA 28 H 0.01 0.34 0.17 -0.55 8.40 8.38 1wi0A3 ALA 28 HA -0.00 0.19 0.64 -0.75 4.34 4.41 1wi0A3 ALA 28 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.21 1wi0A3 VAL 29 H -0.00 0.49 0.23 -0.55 8.24 8.40 1wi0A3 VAL 29 HA 0.03 0.19 0.97 -0.75 4.13 4.57 1wi0A3 VAL 29 HB 0.01 0.00 0.06 -0.04 2.12 2.15 1wi0A3 VAL 29 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.85 1wi0A3 VAL 29 HG23 0.01 0.04 -0.14 -0.04 0.95 0.81 1wi0A3 ASP 30 H 0.06 0.21 0.12 -0.55 8.40 8.25 1wi0A3 ASP 30 HA 0.05 0.24 0.80 -0.75 4.63 4.96 1wi0A3 ASP 30 HB2 0.02 -0.03 -0.15 -0.04 2.71 2.51 1wi0A3 ASP 30 HB3 0.04 0.02 -0.06 -0.04 2.70 2.66 1wi0A3 TRP 31 H 0.16 0.65 0.19 -0.55 7.97 8.43 1wi0A3 TRP 31 HA -0.02 0.16 0.78 -0.75 4.62 4.78 1wi0A3 TRP 31 HB2 -0.05 0.04 -0.02 -0.04 3.23 3.16 1wi0A3 TRP 31 HB3 -0.08 0.02 0.19 -0.04 3.23 3.32 1wi0A3 TRP 31 HD1 -0.01 0.04 -0.14 -0.04 7.22 7.07 1wi0A3 TRP 31 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.09 1wi0A3 TRP 31 HE3 -0.15 0.03 -0.02 -0.04 7.59 7.41 1wi0A3 TRP 31 HZ2 -0.03 -0.02 -0.11 -0.04 7.44 7.24 1wi0A3 TRP 31 HZ3 -0.19 -0.05 -0.03 -0.04 7.13 6.81 1wi0A3 TRP 31 HH2 -0.07 -0.12 -0.27 -0.04 7.19 6.69 1wi0A3 THR 32 H 0.21 0.24 0.10 -0.55 8.28 8.27 1wi0A3 THR 32 HA -0.16 0.06 0.41 -0.75 4.39 3.94 1wi0A3 THR 32 HB -0.01 0.06 0.07 -0.04 4.32 4.41 1wi0A3 THR 32 HG23 0.22 -0.01 0.08 -0.04 1.22 1.46 1wi0A3 VAL 33 H -0.37 0.78 0.47 -0.55 8.24 8.58 1wi0A3 VAL 33 HA -0.28 0.09 0.96 -0.75 4.13 4.15 1wi0A3 VAL 33 HB -0.51 0.03 0.05 -0.04 2.12 1.65 1wi0A3 VAL 33 HG13 -0.42 -0.07 -0.23 -0.04 0.97 0.21 1wi0A3 VAL 33 HG23 -1.88 -0.01 -0.30 -0.04 0.95 -1.29 1wi0A3 HIS 34 H 0.14 0.14 0.14 -0.55 8.41 8.28 1wi0A3 HIS 34 HA -0.10 0.14 0.99 -0.75 4.63 4.92 1wi0A3 HIS 34 HB2 -0.05 0.03 0.04 -0.04 3.26 3.24 1wi0A3 HIS 34 HB3 -0.06 0.03 0.08 -0.04 3.20 3.21 1wi0A3 HIS 34 HD2 -0.08 0.03 -0.26 -0.04 6.97 6.62 1wi0A3 HIS 34 HE1 -0.08 0.03 -0.08 -0.04 7.75 7.57 1wi0A3 SER 35 H 0.02 0.06 0.03 -0.55 8.46 8.02 1wi0A3 SER 35 HA 0.00 0.21 0.67 -0.75 4.49 4.62 1wi0A3 SER 35 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1wi0A3 SER 35 HB3 0.02 0.13 0.00 -0.04 3.93 4.04 1wi0A3 GLY 36 H -0.04 0.31 -0.83 -0.55 8.43 7.32 1wi0A3 GLY 36 HA2 -0.03 0.01 0.15 -0.51 4.01 3.62 1wi0A3 GLY 36 HA3 0.09 0.07 0.16 -0.51 4.01 3.83 1wi0A3 PRO 37 HA 0.10 0.11 0.52 -0.51 4.44 4.66 1wi0A3 PRO 37 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 1wi0A3 PRO 37 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 1wi0A3 PRO 37 HG2 -0.02 0.04 -0.00 -0.04 2.03 2.01 1wi0A3 PRO 37 HG3 -0.08 0.07 0.01 -0.04 2.03 1.99 1wi0A3 PRO 37 HD2 -0.02 -0.05 -0.25 -0.04 3.68 3.33 1wi0A3 PRO 37 HD3 -0.07 0.11 0.03 -0.04 3.65 3.69 1wi0A3 GLN 38 H 0.01 0.02 -0.37 -0.55 8.47 7.59 1wi0A3 GLN 38 HA 0.03 0.15 0.70 -0.75 4.36 4.49 1wi0A3 GLN 38 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1wi0A3 GLN 38 HB3 0.02 -0.05 0.20 -0.04 2.02 2.15 1wi0A3 GLN 38 HG2 0.03 -0.03 0.09 -0.04 2.40 2.45 1wi0A3 GLN 38 HG3 0.03 0.04 0.05 -0.04 2.39 2.46 1wi0A3 GLN 38 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1wi0A3 GLN 38 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1wi0A3 LEU 39 H 0.05 0.31 -0.71 -0.55 8.37 7.47 1wi0A3 LEU 39 HA 0.07 0.09 0.91 -0.75 4.35 4.67 1wi0A3 LEU 39 HB2 -0.04 0.07 -0.23 -0.04 1.64 1.40 1wi0A3 LEU 39 HB3 0.01 0.13 -0.03 -0.04 1.64 1.71 1wi0A3 LEU 39 HG 0.12 0.04 -0.09 -0.04 1.64 1.67 1wi0A3 LEU 39 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 1wi0A3 LEU 39 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.53 1wi0A3 LEU 40 H 0.14 0.14 0.16 -0.55 8.37 8.27 1wi0A3 LEU 40 HA 0.14 0.27 0.96 -0.75 4.35 4.97 1wi0A3 LEU 40 HB2 0.11 -0.04 0.07 -0.04 1.64 1.74 1wi0A3 LEU 40 HB3 0.13 -0.13 0.13 -0.04 1.64 1.74 1wi0A3 LEU 40 HG 0.08 0.07 -0.37 -0.04 1.64 1.37 1wi0A3 LEU 40 HD13 0.07 0.02 -0.02 -0.04 0.93 0.95 1wi0A3 LEU 40 HD23 0.08 0.04 0.01 -0.04 0.89 0.99 1wi0A3 PHE 41 H 0.30 0.16 0.17 -0.55 8.34 8.41 1wi0A3 PHE 41 HA 0.26 0.14 0.38 -0.75 4.62 4.64 1wi0A3 PHE 41 HB2 0.11 -0.05 -0.01 -0.04 3.15 3.16 1wi0A3 PHE 41 HB3 0.10 -0.05 0.10 -0.04 3.06 3.17 1wi0A3 PHE 41 HD2 0.22 -0.05 -0.07 -0.04 7.28 7.33 1wi0A3 PHE 41 HE2 -0.24 0.02 0.02 -0.04 7.38 7.15 1wi0A3 PHE 41 HZ -0.02 0.04 0.20 -0.04 7.32 7.50 1wi0A3 ARG 42 H 0.16 0.06 -0.07 -0.55 8.46 8.07 1wi0A3 ARG 42 HA -0.17 0.16 0.36 -0.75 4.34 3.95 1wi0A3 ARG 42 HB2 0.04 -0.03 0.04 -0.04 1.90 1.91 1wi0A3 ARG 42 HB3 -0.01 0.10 0.00 -0.04 1.80 1.86 1wi0A3 ARG 42 HG2 0.14 -0.13 0.09 -0.04 1.67 1.73 1wi0A3 ARG 42 HG3 0.07 0.08 0.04 -0.04 1.67 1.81 1wi0A3 ARG 42 HD2 -0.01 0.07 0.03 -0.04 3.22 3.28 1wi0A3 ARG 42 HD3 0.16 -0.05 -0.03 -0.04 3.22 3.27 1wi0A3 ASP 43 H 0.08 0.01 -0.32 -0.55 8.40 7.62 1wi0A3 ASP 43 HA 0.01 0.09 0.28 -0.75 4.63 4.25 1wi0A3 ASP 43 HB2 0.21 0.14 0.16 -0.04 2.71 3.18 1wi0A3 ASP 43 HB3 0.37 0.07 -0.06 -0.04 2.70 3.05 1wi0A3 VAL 44 H 0.13 0.33 -0.30 -0.55 8.24 7.86 1wi0A3 VAL 44 HA -0.07 0.02 0.36 -0.75 4.13 3.68 1wi0A3 VAL 44 HB -0.04 0.22 0.13 -0.04 2.12 2.40 1wi0A3 VAL 44 HG13 -0.71 -0.02 -0.15 -0.04 0.97 0.05 1wi0A3 VAL 44 HG23 0.24 -0.02 -0.02 -0.04 0.95 1.11 1wi0A3 LEU 45 H -0.21 0.39 -0.10 -0.55 8.37 7.90 1wi0A3 LEU 45 HA -0.16 0.02 0.38 -0.75 4.35 3.84 1wi0A3 LEU 45 HB2 -0.23 -0.02 0.20 -0.04 1.64 1.56 1wi0A3 LEU 45 HB3 -0.14 0.04 0.11 -0.04 1.64 1.61 1wi0A3 LEU 45 HG -0.25 -0.02 0.17 -0.04 1.64 1.50 1wi0A3 LEU 45 HD13 -0.00 0.00 -0.51 -0.04 0.93 0.38 1wi0A3 LEU 45 HD23 -1.25 -0.04 -0.05 -0.04 0.89 -0.49 1wi0A3 ASP 46 H -0.17 0.74 -0.15 -0.55 8.40 8.28 1wi0A3 ASP 46 HA -0.13 0.01 0.36 -0.75 4.63 4.12 1wi0A3 ASP 46 HB2 -0.13 0.02 0.16 -0.04 2.71 2.72 1wi0A3 ASP 46 HB3 -0.14 -0.02 -0.04 -0.04 2.70 2.45 1wi0A3 VAL 47 H -0.45 0.40 -0.35 -0.55 8.24 7.29 1wi0A3 VAL 47 HA -0.49 0.09 0.62 -0.75 4.13 3.59 1wi0A3 VAL 47 HB -1.41 0.07 0.22 -0.04 2.12 0.96 1wi0A3 VAL 47 HG13 -1.34 -0.02 -0.10 -0.04 0.97 -0.54 1wi0A3 VAL 47 HG23 -1.52 -0.02 -0.09 -0.04 0.95 -0.72 1wi0A3 ILE 48 H -0.38 0.87 0.20 -0.55 8.25 8.40 1wi0A3 ILE 48 HA -0.17 -0.03 0.33 -0.75 4.18 3.56 1wi0A3 ILE 48 HB -0.14 0.07 0.09 -0.04 1.89 1.87 1wi0A3 ILE 48 HG12 -0.10 -0.02 -0.03 -0.04 1.49 1.30 1wi0A3 ILE 48 HG13 -0.21 0.04 0.02 -0.04 1.21 1.02 1wi0A3 ILE 48 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.68 1wi0A3 ILE 48 HD13 -0.11 -0.03 -0.22 -0.04 0.88 0.48 1wi0A3 GLY 49 H -0.16 0.53 -0.49 -0.55 8.43 7.76 1wi0A3 GLY 49 HA2 -0.07 0.05 0.23 -0.51 4.01 3.71 1wi0A3 GLY 49 HA3 -0.10 0.06 0.19 -0.51 4.01 3.65 1wi0A3 GLN 50 H -0.17 0.62 -0.34 -0.55 8.47 8.03 1wi0A3 GLN 50 HA -0.08 0.02 0.43 -0.75 4.36 3.97 1wi0A3 GLN 50 HB2 -0.16 0.03 0.06 -0.04 2.15 2.04 1wi0A3 GLN 50 HB3 -0.09 -0.08 0.06 -0.04 2.02 1.86 1wi0A3 GLN 50 HG2 -0.12 -0.06 0.01 -0.04 2.40 2.20 1wi0A3 GLN 50 HG3 -0.19 0.11 0.21 -0.04 2.39 2.47 1wi0A3 GLN 50 HE21 -0.16 0.02 0.03 -0.04 6.97 6.81 1wi0A3 GLN 50 HE22 -0.08 -0.06 0.01 -0.04 7.69 7.51 1wi0A3 VAL 51 H -0.12 0.29 -0.21 -0.55 8.24 7.64 1wi0A3 VAL 51 HA -0.05 0.02 0.51 -0.75 4.13 3.86 1wi0A3 VAL 51 HB -0.07 0.07 0.12 -0.04 2.12 2.19 1wi0A3 VAL 51 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1wi0A3 VAL 51 HG23 -0.11 -0.05 -0.12 -0.04 0.95 0.63 1wi0A3 LEU 52 H -0.06 0.88 -0.06 -0.55 8.37 8.58 1wi0A3 LEU 52 HA -0.02 0.15 0.91 -0.75 4.35 4.64 1wi0A3 LEU 52 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 1wi0A3 LEU 52 HB3 -0.00 -0.04 0.12 -0.04 1.64 1.68 1wi0A3 LEU 52 HG -0.00 0.04 -0.04 -0.04 1.64 1.60 1wi0A3 LEU 52 HD13 -0.01 0.02 -0.20 -0.04 0.93 0.69 1wi0A3 LEU 52 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1wi0A3 PRO 53 HA -0.03 0.19 0.54 -0.51 4.44 4.63 1wi0A3 PRO 53 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.14 1wi0A3 PRO 53 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 1wi0A3 PRO 53 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.92 1wi0A3 PRO 53 HG3 -0.03 0.13 0.01 -0.04 2.03 2.10 1wi0A3 PRO 53 HD2 -0.02 0.00 0.09 -0.04 3.68 3.72 1wi0A3 PRO 53 HD3 -0.03 0.33 -0.81 -0.04 3.65 3.09 1wi0A3 GLU 54 H -0.01 0.16 -0.21 -0.55 8.60 7.99 1wi0A3 GLU 54 HA -0.01 0.19 0.80 -0.75 4.29 4.52 1wi0A3 GLU 54 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.06 1wi0A3 GLU 54 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 1wi0A3 GLU 54 HG2 -0.01 -0.04 -0.14 -0.04 2.34 2.11 1wi0A3 GLU 54 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1wi0A3 ALA 55 H -0.01 0.21 -0.69 -0.55 8.40 7.36 1wi0A3 ALA 55 HA 0.00 0.12 0.73 -0.75 4.34 4.44 1wi0A3 ALA 55 HB3 0.01 -0.01 0.02 -0.04 1.41 1.40 1wi0A3 THR 56 H -0.00 0.08 -0.08 -0.55 8.28 7.73 1wi0A3 THR 56 HA -0.02 0.13 0.38 -0.75 4.39 4.14 1wi0A3 THR 56 HB -0.01 0.03 0.10 -0.04 4.32 4.41 1wi0A3 THR 56 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1wi0A3 THR 57 H -0.01 0.22 0.16 -0.55 8.28 8.10 1wi0A3 THR 57 HA 0.04 0.17 0.67 -0.75 4.39 4.52 1wi0A3 THR 57 HB 0.01 0.02 -0.09 -0.04 4.32 4.21 1wi0A3 THR 57 HG23 0.11 0.01 -0.24 -0.04 1.22 1.05 1wi0A3 THR 58 H 0.07 0.22 0.16 -0.55 8.28 8.19 1wi0A3 THR 58 HA -0.01 0.17 0.92 -0.75 4.39 4.71 1wi0A3 THR 58 HB 0.08 0.05 0.09 -0.04 4.32 4.49 1wi0A3 THR 58 HG23 0.12 -0.02 -0.01 -0.04 1.22 1.28 1wi0A3 ALA 59 H 0.14 0.16 0.22 -0.55 8.40 8.37 1wi0A3 ALA 59 HA 0.39 0.26 0.96 -0.75 4.34 5.19 1wi0A3 ALA 59 HB3 0.10 -0.01 0.00 -0.04 1.41 1.47 1wi0A3 PHE 60 H -0.36 0.29 0.28 -0.55 8.34 8.00 1wi0A3 PHE 60 HA 0.15 0.24 0.95 -0.75 4.62 5.21 1wi0A3 PHE 60 HB2 0.16 -0.01 -0.04 -0.04 3.15 3.23 1wi0A3 PHE 60 HB3 0.12 0.03 -0.23 -0.04 3.06 2.94 1wi0A3 PHE 60 HD2 0.16 0.04 -0.36 -0.04 7.28 7.08 1wi0A3 PHE 60 HE2 0.10 0.02 -0.07 -0.04 7.38 7.39 1wi0A3 PHE 60 HZ 0.37 -0.08 -0.04 -0.04 7.32 7.53 1wi0A3 GLU 61 H 0.39 0.41 0.39 -0.55 8.60 9.25 1wi0A3 GLU 61 HA 0.14 0.19 1.10 -0.75 4.29 4.96 1wi0A3 GLU 61 HB2 0.16 -0.05 0.07 -0.04 2.09 2.22 1wi0A3 GLU 61 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 1wi0A3 GLU 61 HG2 0.02 -0.04 -0.09 -0.04 2.34 2.19 1wi0A3 GLU 61 HG3 0.08 -0.06 -0.12 -0.04 2.34 2.21 1wi0A3 TYR 62 H -0.01 0.22 0.14 -0.55 8.29 8.09 1wi0A3 TYR 62 HA 0.29 0.36 0.90 -0.75 4.56 5.36 1wi0A3 TYR 62 HB2 0.18 0.16 -0.05 -0.04 3.06 3.31 1wi0A3 TYR 62 HB3 0.25 -0.05 -0.33 -0.04 2.98 2.81 1wi0A3 TYR 62 HD2 0.20 0.18 -0.38 -0.04 7.15 7.11 1wi0A3 TYR 62 HE2 -0.23 -0.03 -0.07 -0.04 6.85 6.48 1wi0A3 GLU 63 H 0.35 0.36 0.18 -0.55 8.60 8.94 1wi0A3 GLU 63 HA -0.00 -0.27 0.52 -0.75 4.29 3.79 1wi0A3 GLU 63 HB2 0.24 0.08 0.21 -0.04 2.09 2.59 1wi0A3 GLU 63 HB3 0.14 0.10 0.07 -0.04 1.99 2.26 1wi0A3 GLU 63 HG2 0.08 0.07 0.02 -0.04 2.34 2.48 1wi0A3 GLU 63 HG3 0.10 -0.09 0.01 -0.04 2.34 2.32 1wi0A3 ASP 64 H -0.18 -0.22 0.27 -0.55 8.40 7.73 1wi0A3 ASP 64 HA -0.53 0.27 0.58 -0.75 4.63 4.20 1wi0A3 ASP 64 HB2 -0.33 -0.07 0.18 -0.04 2.71 2.45 1wi0A3 ASP 64 HB3 -0.39 0.12 0.10 -0.04 2.70 2.49 1wi0A3 GLU 65 H -0.50 0.18 0.13 -0.55 8.60 7.86 1wi0A3 GLU 65 HA 0.17 0.16 0.36 -0.75 4.29 4.23 1wi0A3 GLU 65 HB2 0.07 0.08 0.04 -0.04 2.09 2.24 1wi0A3 GLU 65 HB3 0.20 0.04 0.09 -0.04 1.99 2.28 1wi0A3 GLU 65 HG2 -0.11 -0.03 0.09 -0.04 2.34 2.25 1wi0A3 GLU 65 HG3 -0.07 -0.10 0.01 -0.04 2.34 2.14 1wi0A3 ASP 66 H -0.09 -0.08 -0.44 -0.55 8.40 7.24 1wi0A3 ASP 66 HA -0.01 0.29 0.75 -0.75 4.63 4.91 1wi0A3 ASP 66 HB2 -0.05 -0.10 -0.01 -0.04 2.71 2.50 1wi0A3 ASP 66 HB3 -0.04 0.04 0.02 -0.04 2.70 2.67 1wi0A3 GLY 67 H -0.01 0.67 -0.54 -0.55 8.43 8.00 1wi0A3 GLY 67 HA2 0.01 -0.10 0.32 -0.51 4.01 3.73 1wi0A3 GLY 67 HA3 0.02 0.12 0.30 -0.51 4.01 3.93 1wi0A3 ASP 68 H -0.10 -0.19 -0.17 -0.55 8.40 7.39 1wi0A3 ASP 68 HA -0.06 0.33 0.90 -0.75 4.63 5.05 1wi0A3 ASP 68 HB2 -0.07 -0.02 -0.14 -0.04 2.71 2.43 1wi0A3 ASP 68 HB3 -0.11 -0.06 -0.13 -0.04 2.70 2.36 1wi0A3 ARG 69 H -0.10 -0.21 -0.06 -0.55 8.46 7.54 1wi0A3 ARG 69 HA -0.11 -0.09 0.03 -0.75 4.34 3.42 1wi0A3 ARG 69 HB2 -0.10 0.23 -0.10 -0.04 1.90 1.89 1wi0A3 ARG 69 HB3 -0.10 0.03 -0.06 -0.04 1.80 1.63 1wi0A3 ARG 69 HG2 -0.05 -0.10 -0.21 -0.04 1.67 1.27 1wi0A3 ARG 69 HG3 -0.13 0.08 -0.17 -0.04 1.67 1.41 1wi0A3 ARG 69 HD2 -0.26 0.03 -0.13 -0.04 3.22 2.82 1wi0A3 ARG 69 HD3 0.09 -0.12 -0.14 -0.04 3.22 3.02 1wi0A3 ILE 70 H -0.53 0.56 0.15 -0.55 8.25 7.89 1wi0A3 ILE 70 HA -0.23 0.23 0.66 -0.75 4.18 4.09 1wi0A3 ILE 70 HB -1.01 -0.01 0.05 -0.04 1.89 0.88 1wi0A3 ILE 70 HG12 -1.03 0.18 0.14 -0.04 1.49 0.74 1wi0A3 ILE 70 HG13 -0.81 -0.01 0.01 -0.04 1.21 0.36 1wi0A3 ILE 70 HG23 -0.11 0.02 0.07 -0.04 0.93 0.87 1wi0A3 ILE 70 HD13 -0.25 -0.01 -0.20 -0.04 0.88 0.38 1wi0A3 THR 71 H -0.11 0.19 0.15 -0.55 8.28 7.96 1wi0A3 THR 71 HA -0.05 0.28 0.93 -0.75 4.39 4.79 1wi0A3 THR 71 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 1wi0A3 THR 71 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.03 1wi0A3 VAL 72 H -0.25 0.88 0.28 -0.55 8.24 8.61 1wi0A3 VAL 72 HA -0.23 0.03 0.91 -0.75 4.13 4.09 1wi0A3 VAL 72 HB -1.50 0.06 0.23 -0.04 2.12 0.87 1wi0A3 VAL 72 HG13 -0.20 -0.02 -0.04 -0.04 0.97 0.67 1wi0A3 VAL 72 HG23 0.14 0.03 -0.20 -0.04 0.95 0.88 1wi0A3 ARG 73 H -0.26 0.25 0.13 -0.55 8.46 8.03 1wi0A3 ARG 73 HA -0.20 0.25 0.88 -0.75 4.34 4.52 1wi0A3 ARG 73 HB2 -0.13 0.01 0.05 -0.04 1.90 1.78 1wi0A3 ARG 73 HB3 -0.10 0.03 0.15 -0.04 1.80 1.84 1wi0A3 ARG 73 HG2 -0.03 0.03 -0.10 -0.04 1.67 1.52 1wi0A3 ARG 73 HG3 -0.08 -0.02 -0.18 -0.04 1.67 1.35 1wi0A3 ARG 73 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 1wi0A3 ARG 73 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1wi0A3 SER 74 H -0.64 0.13 -0.02 -0.55 8.46 7.39 1wi0A3 SER 74 HA -0.55 0.22 0.54 -0.75 4.49 3.95 1wi0A3 SER 74 HB2 -0.19 0.09 -0.27 -0.04 3.95 3.53 1wi0A3 SER 74 HB3 -0.16 -0.21 0.02 -0.04 3.93 3.54 1wi0A3 ASP 75 H -0.12 0.27 0.19 -0.55 8.40 8.19 1wi0A3 ASP 75 HA 0.05 0.02 0.43 -0.75 4.63 4.39 1wi0A3 ASP 75 HB2 0.10 -0.04 0.21 -0.04 2.71 2.93 1wi0A3 ASP 75 HB3 0.02 0.04 0.19 -0.04 2.70 2.90 1wi0A3 GLU 76 H -0.07 0.08 -0.20 -0.55 8.60 7.87 1wi0A3 GLU 76 HA -0.00 0.12 0.35 -0.75 4.29 4.00 1wi0A3 GLU 76 HB2 -0.04 0.01 0.10 -0.04 2.09 2.12 1wi0A3 GLU 76 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.92 1wi0A3 GLU 76 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1wi0A3 GLU 76 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1wi0A3 GLU 77 H -0.10 0.08 -0.15 -0.55 8.60 7.87 1wi0A3 GLU 77 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1wi0A3 GLU 77 HB2 -0.18 -0.08 0.27 -0.04 2.09 2.06 1wi0A3 GLU 77 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1wi0A3 GLU 77 HG2 -0.05 0.21 0.18 -0.04 2.34 2.64 1wi0A3 GLU 77 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 1wi0A3 MET 78 H -0.04 0.31 -0.23 -0.55 8.47 7.97 1wi0A3 MET 78 HA 0.16 0.00 0.31 -0.75 4.52 4.23 1wi0A3 MET 78 HB2 0.11 -0.01 0.24 -0.04 2.15 2.46 1wi0A3 MET 78 HB3 0.13 0.09 0.02 -0.04 2.03 2.23 1wi0A3 MET 78 HG2 0.56 -0.00 -0.02 -0.04 2.63 3.13 1wi0A3 MET 78 HG3 0.54 -0.14 -0.08 -0.04 2.56 2.83 1wi0A3 MET 78 HE3 0.17 0.01 -0.56 -0.04 2.10 1.68 1wi0A3 LYS 79 H 0.05 0.50 0.02 -0.55 8.42 8.43 1wi0A3 LYS 79 HA 0.04 0.04 0.38 -0.75 4.32 4.03 1wi0A3 LYS 79 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 1wi0A3 LYS 79 HB3 0.04 -0.02 0.07 -0.04 1.79 1.85 1wi0A3 LYS 79 HG2 0.05 0.04 0.10 -0.04 1.46 1.61 1wi0A3 LYS 79 HG3 0.06 -0.03 0.13 -0.04 1.46 1.57 1wi0A3 LYS 79 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.56 1wi0A3 LYS 79 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1wi0A3 LYS 79 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1wi0A3 LYS 79 HE3 0.04 0.04 0.04 -0.04 2.99 3.07 1wi0A3 ALA 80 H 0.04 0.39 -0.36 -0.55 8.40 7.91 1wi0A3 ALA 80 HA 0.06 -0.00 0.43 -0.75 4.34 4.07 1wi0A3 ALA 80 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 1wi0A3 MET 81 H 0.03 0.77 0.13 -0.55 8.47 8.85 1wi0A3 MET 81 HA -0.56 -0.06 0.34 -0.75 4.52 3.49 1wi0A3 MET 81 HB2 -0.24 -0.08 0.02 -0.04 2.15 1.82 1wi0A3 MET 81 HB3 -0.11 0.16 0.13 -0.04 2.03 2.17 1wi0A3 MET 81 HG2 -0.48 0.01 -0.34 -0.04 2.63 1.78 1wi0A3 MET 81 HG3 -1.79 -0.03 -0.05 -0.04 2.56 0.65 1wi0A3 MET 81 HE3 0.04 -0.01 -0.13 -0.04 2.10 1.97 1wi0A3 LEU 82 H -0.12 0.63 -0.29 -0.55 8.37 8.05 1wi0A3 LEU 82 HA -0.55 0.00 0.49 -0.75 4.35 3.54 1wi0A3 LEU 82 HB2 -0.06 0.09 0.11 -0.04 1.64 1.74 1wi0A3 LEU 82 HB3 -0.21 -0.05 -0.07 -0.04 1.64 1.27 1wi0A3 LEU 82 HG -0.18 -0.07 -0.10 -0.04 1.64 1.25 1wi0A3 LEU 82 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 1wi0A3 LEU 82 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.60 1wi0A3 SER 83 H -0.02 1.08 0.19 -0.55 8.46 9.16 1wi0A3 SER 83 HA 0.14 -0.04 0.36 -0.75 4.49 4.20 1wi0A3 SER 83 HB2 0.06 0.18 0.26 -0.04 3.95 4.40 1wi0A3 SER 83 HB3 0.08 -0.05 0.00 -0.04 3.93 3.92 1wi0A3 TYR 84 H 0.10 0.66 -0.37 -0.55 8.29 8.12 1wi0A3 TYR 84 HA 0.03 0.03 0.50 -0.75 4.56 4.36 1wi0A3 TYR 84 HB2 0.08 -0.07 0.06 -0.04 3.06 3.09 1wi0A3 TYR 84 HB3 -0.03 0.21 0.15 -0.04 2.98 3.27 1wi0A3 TYR 84 HD2 -0.07 0.07 0.02 -0.04 7.15 7.12 1wi0A3 TYR 84 HE2 0.20 0.10 -0.05 -0.04 6.85 7.07 1wi0A3 TYR 85 H -0.33 0.61 0.12 -0.55 8.29 8.14 1wi0A3 TYR 85 HA -1.05 -0.00 0.37 -0.75 4.56 3.13 1wi0A3 TYR 85 HB2 -0.52 0.13 0.22 -0.04 3.06 2.86 1wi0A3 TYR 85 HB3 -0.78 0.08 0.20 -0.04 2.98 2.43 1wi0A3 TYR 85 HD2 -0.32 0.01 -0.03 -0.04 7.15 6.76 1wi0A3 TYR 85 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.67 1wi0A3 TYR 86 H -0.30 0.63 -0.43 -0.55 8.29 7.64 1wi0A3 TYR 86 HA -0.20 -0.00 0.53 -0.75 4.56 4.13 1wi0A3 TYR 86 HB2 -0.03 0.15 0.09 -0.04 3.06 3.22 1wi0A3 TYR 86 HB3 -0.05 -0.05 -0.01 -0.04 2.98 2.83 1wi0A3 TYR 86 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.93 1wi0A3 TYR 86 HE2 0.06 -0.02 -0.16 -0.04 6.85 6.69 1wi0A3 SER 87 H 0.05 0.53 0.07 -0.55 8.46 8.57 1wi0A3 SER 87 HA 0.03 -0.03 0.39 -0.75 4.49 4.14 1wi0A3 SER 87 HB2 0.09 0.21 0.40 -0.04 3.95 4.60 1wi0A3 SER 87 HB3 0.08 -0.08 0.02 -0.04 3.93 3.91 1wi0A3 THR 88 H -0.16 0.53 -0.52 -0.55 8.28 7.58 1wi0A3 THR 88 HA -0.02 0.12 0.79 -0.75 4.39 4.53 1wi0A3 THR 88 HB -0.08 -0.01 -0.07 -0.04 4.32 4.12 1wi0A3 THR 88 HG23 -0.28 0.03 -0.08 -0.04 1.22 0.85 1wi0A3 VAL 89 H -0.32 0.92 0.23 -0.55 8.24 8.52 1wi0A3 VAL 89 HA -0.25 -0.02 0.45 -0.75 4.13 3.55 1wi0A3 VAL 89 HB -0.29 0.01 0.36 -0.04 2.12 2.16 1wi0A3 VAL 89 HG13 -0.18 -0.03 -0.09 -0.04 0.97 0.64 1wi0A3 VAL 89 HG23 -1.17 -0.07 0.11 -0.04 0.95 -0.22 1wi0A3 MET 90 H -0.08 0.80 -0.07 -0.55 8.47 8.57 1wi0A3 MET 90 HA -0.06 0.01 0.37 -0.75 4.52 4.08 1wi0A3 MET 90 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.07 1wi0A3 MET 90 HB3 -0.04 0.05 0.09 -0.04 2.03 2.09 1wi0A3 MET 90 HG2 -0.02 0.14 -0.15 -0.04 2.63 2.56 1wi0A3 MET 90 HG3 -0.02 -0.02 -0.37 -0.04 2.56 2.11 1wi0A3 MET 90 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1wi0A3 GLU 91 H -0.05 0.33 -0.58 -0.55 8.60 7.75 1wi0A3 GLU 91 HA -0.02 0.02 0.52 -0.75 4.29 4.05 1wi0A3 GLU 91 HB2 -0.02 0.19 0.23 -0.04 2.09 2.45 1wi0A3 GLU 91 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.93 1wi0A3 GLU 91 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.28 1wi0A3 GLU 91 HG3 -0.01 0.12 0.10 -0.04 2.34 2.52 1wi0A3 GLN 92 H -0.07 0.47 -0.18 -0.55 8.47 8.15 1wi0A3 GLN 92 HA -0.03 -0.00 0.48 -0.75 4.36 4.05 1wi0A3 GLN 92 HB2 -0.09 0.14 0.16 -0.04 2.15 2.32 1wi0A3 GLN 92 HB3 -0.05 0.10 -0.16 -0.04 2.02 1.88 1wi0A3 GLN 92 HG2 -0.03 -0.05 -0.04 -0.04 2.40 2.24 1wi0A3 GLN 92 HG3 -0.07 0.01 -0.09 -0.04 2.39 2.20 1wi0A3 GLN 92 HE21 -0.12 -0.02 0.04 -0.04 6.97 6.82 1wi0A3 GLN 92 HE22 -0.04 -0.06 0.07 -0.04 7.69 7.62 1wi0A3 GLN 93 H -0.05 0.27 -0.31 -0.55 8.47 7.83 1wi0A3 GLN 93 HA -0.03 0.21 0.52 -0.75 4.36 4.30 1wi0A3 GLN 93 HB2 -0.04 0.08 0.12 -0.04 2.15 2.26 1wi0A3 GLN 93 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.91 1wi0A3 GLN 93 HG2 -0.05 0.01 -0.08 -0.04 2.40 2.23 1wi0A3 GLN 93 HG3 -0.07 0.06 -0.04 -0.04 2.39 2.30 1wi0A3 GLN 93 HE21 -0.07 -0.03 -0.11 -0.04 6.97 6.72 1wi0A3 GLN 93 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.51 1wi0A3 VAL 94 H -0.03 0.41 -0.04 -0.55 8.24 8.03 1wi0A3 VAL 94 HA -0.02 0.02 0.35 -0.75 4.13 3.73 1wi0A3 VAL 94 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 1wi0A3 VAL 94 HG13 -0.02 -0.03 0.08 -0.04 0.97 0.96 1wi0A3 VAL 94 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1wi0A3 ASN 95 H -0.02 0.15 -0.69 -0.55 8.53 7.43 1wi0A3 ASN 95 HA -0.01 0.04 0.52 -0.75 4.76 4.55 1wi0A3 ASN 95 HB2 -0.01 0.14 0.17 -0.04 2.88 3.14 1wi0A3 ASN 95 HB3 -0.01 -0.14 0.01 -0.04 2.79 2.61 1wi0A3 ASN 95 HD21 -0.01 0.27 0.07 -0.04 7.03 7.32 1wi0A3 ASN 95 HD22 -0.00 -0.11 0.00 -0.04 7.74 7.59 1wi0A3 GLY 96 H -0.02 0.56 -0.06 -0.55 8.43 8.36 1wi0A3 GLY 96 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 1wi0A3 GLY 96 HA3 -0.01 0.03 0.62 -0.51 4.01 4.14 1wi0A3 GLN 97 H -0.01 0.01 0.04 -0.55 8.47 7.97 1wi0A3 GLN 97 HA -0.01 -0.05 0.35 -0.75 4.36 3.90 1wi0A3 GLN 97 HB2 -0.01 0.05 0.08 -0.04 2.15 2.24 1wi0A3 GLN 97 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 1wi0A3 GLN 97 HG2 -0.01 -0.03 0.16 -0.04 2.40 2.48 1wi0A3 GLN 97 HG3 -0.02 0.05 -0.05 -0.04 2.39 2.33 1wi0A3 GLN 97 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1wi0A3 GLN 97 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1wi0A3 LEU 98 H -0.01 -0.01 0.18 -0.55 8.37 7.98 1wi0A3 LEU 98 HA -0.02 0.14 0.53 -0.75 4.35 4.25 1wi0A3 LEU 98 HB2 -0.00 -0.06 0.13 -0.04 1.64 1.67 1wi0A3 LEU 98 HB3 -0.01 0.08 0.04 -0.04 1.64 1.72 1wi0A3 LEU 98 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1wi0A3 LEU 98 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1wi0A3 LEU 98 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.89 1wi0A3 ILE 99 H -0.03 0.07 0.15 -0.55 8.25 7.89 1wi0A3 ILE 99 HA -0.07 0.11 0.57 -0.75 4.18 4.04 1wi0A3 ILE 99 HB -0.04 -0.07 0.07 -0.04 1.89 1.81 1wi0A3 ILE 99 HG12 -0.05 0.02 0.02 -0.04 1.49 1.44 1wi0A3 ILE 99 HG13 -0.07 -0.02 -0.03 -0.04 1.21 1.05 1wi0A3 ILE 99 HG23 -0.15 -0.01 0.03 -0.04 0.93 0.76 1wi0A3 ILE 99 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.69 1wi0A3 GLU 100 H -0.06 0.12 0.18 -0.55 8.60 8.29 1wi0A3 GLU 100 HA 0.03 0.22 0.89 -0.75 4.29 4.68 1wi0A3 GLU 100 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 1wi0A3 GLU 100 HB3 0.07 0.07 0.07 -0.04 1.99 2.15 1wi0A3 GLU 100 HG2 0.01 0.06 -0.21 -0.04 2.34 2.15 1wi0A3 GLU 100 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 1wi0A3 PRO 101 HA 0.13 0.10 0.61 -0.51 4.44 4.77 1wi0A3 PRO 101 HB2 -0.01 -0.05 -0.14 -0.04 2.28 2.04 1wi0A3 PRO 101 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1wi0A3 PRO 101 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 1wi0A3 PRO 101 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 1wi0A3 PRO 101 HD2 0.05 0.08 0.21 -0.04 3.68 3.99 1wi0A3 PRO 101 HD3 0.04 0.21 0.23 -0.04 3.65 4.08 1wi0A3 LEU 102 H -0.25 0.44 0.31 -0.55 8.37 8.33 1wi0A3 LEU 102 HA -0.11 0.08 0.43 -0.75 4.35 3.99 1wi0A3 LEU 102 HB2 -1.70 0.01 0.12 -0.04 1.64 0.03 1wi0A3 LEU 102 HB3 -0.53 -0.07 0.17 -0.04 1.64 1.17 1wi0A3 LEU 102 HG -0.24 -0.03 -0.15 -0.04 1.64 1.18 1wi0A3 LEU 102 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.65 1wi0A3 LEU 102 HD23 -0.50 -0.01 -0.12 -0.04 0.89 0.22 1wi0A3 GLN 103 H 0.05 0.37 0.45 -0.55 8.47 8.80 1wi0A3 GLN 103 HA -0.12 0.16 0.55 -0.75 4.36 4.20 1wi0A3 GLN 103 HB2 0.01 0.07 0.19 -0.04 2.15 2.38 1wi0A3 GLN 103 HB3 0.07 -0.11 0.26 -0.04 2.02 2.19 1wi0A3 GLN 103 HG2 -0.59 -0.02 -0.18 -0.04 2.40 1.57 1wi0A3 GLN 103 HG3 -0.24 0.07 0.05 -0.04 2.39 2.23 1wi0A3 GLN 103 HE21 0.28 -0.10 0.04 -0.04 6.97 7.15 1wi0A3 GLN 103 HE22 0.24 0.00 0.01 -0.04 7.69 7.91 1wi0A3 ILE 104 H -0.21 0.63 0.41 -0.55 8.25 8.52 1wi0A3 ILE 104 HA 0.09 0.34 1.13 -0.75 4.18 4.98 1wi0A3 ILE 104 HB 0.14 -0.08 -0.03 -0.04 1.89 1.88 1wi0A3 ILE 104 HG12 -0.10 0.07 -0.19 -0.04 1.49 1.23 1wi0A3 ILE 104 HG13 -0.10 -0.04 -0.20 -0.04 1.21 0.83 1wi0A3 ILE 104 HG23 0.06 -0.04 -0.38 -0.04 0.93 0.53 1wi0A3 ILE 104 HD13 -0.23 -0.02 -0.17 -0.04 0.88 0.42 1wi0A3 PHE 105 H 0.38 0.37 0.34 -0.55 8.34 8.88 1wi0A3 PHE 105 HA 0.08 0.27 1.07 -0.75 4.62 5.29 1wi0A3 PHE 105 HB2 0.10 -0.16 0.17 -0.04 3.15 3.22 1wi0A3 PHE 105 HB3 0.07 0.11 -0.01 -0.04 3.06 3.18 1wi0A3 PHE 105 HD2 0.08 0.11 -0.08 -0.04 7.28 7.35 1wi0A3 PHE 105 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.28 1wi0A3 PHE 105 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 1wi0A3 PRO 106 HA 0.19 0.05 0.59 -0.51 4.44 4.77 1wi0A3 PRO 106 HB2 0.06 0.11 0.01 -0.04 2.28 2.42 1wi0A3 PRO 106 HB3 0.04 -0.04 0.01 -0.04 2.02 2.00 1wi0A3 PRO 106 HG2 0.06 0.09 0.13 -0.04 2.03 2.27 1wi0A3 PRO 106 HG3 0.02 0.01 0.02 -0.04 2.03 2.05 1wi0A3 PRO 106 HD2 0.15 0.18 0.25 -0.04 3.68 4.23 1wi0A3 PRO 106 HD3 0.04 0.08 0.21 -0.04 3.65 3.95 1wi0A3 ARG 107 H 0.19 0.50 0.46 -0.55 8.46 9.05 1wi0A3 ARG 107 HA 0.09 0.07 0.46 -0.75 4.34 4.21 1wi0A3 ARG 107 HB2 0.12 0.06 -0.01 -0.04 1.90 2.03 1wi0A3 ARG 107 HB3 0.07 -0.02 0.07 -0.04 1.80 1.87 1wi0A3 ARG 107 HG2 0.06 0.06 -0.04 -0.04 1.67 1.71 1wi0A3 ARG 107 HG3 0.10 -0.07 -0.09 -0.04 1.67 1.56 1wi0A3 ARG 107 HD2 0.02 -0.06 -0.11 -0.04 3.22 3.04 1wi0A3 ARG 107 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 1wi0A3 SER 108 H 0.06 0.31 0.30 -0.55 8.46 8.59 1wi0A3 SER 108 HA 0.04 0.25 0.56 -0.75 4.49 4.59 1wi0A3 SER 108 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.88 1wi0A3 SER 108 HB3 0.03 0.10 0.03 -0.04 3.93 4.05 1wi0A3 GLY 109 H 0.02 0.34 0.20 -0.55 8.43 8.45 1wi0A3 GLY 109 HA2 0.02 0.13 0.54 -0.51 4.01 4.19 1wi0A3 GLY 109 HA3 0.02 0.03 0.17 -0.51 4.01 3.72 1wi0A3 PRO 110 HA 0.01 0.04 0.55 -0.51 4.44 4.53 1wi0A3 PRO 110 HB2 0.01 0.03 0.19 -0.04 2.28 2.46 1wi0A3 PRO 110 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1wi0A3 PRO 110 HG2 0.01 0.05 0.13 -0.04 2.03 2.17 1wi0A3 PRO 110 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 1wi0A3 PRO 110 HD2 0.01 0.13 0.11 -0.04 3.68 3.89 1wi0A3 PRO 110 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 1wi0A3 SER 111 H 0.01 0.30 0.19 -0.55 8.46 8.41 1wi0A3 SER 111 HA 0.01 -0.09 0.36 -0.75 4.49 4.02 1wi0A3 SER 111 HB2 0.01 0.00 -0.46 -0.04 3.95 3.46 1wi0A3 SER 111 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 1wi0A3 SER 112 H 0.02 0.02 0.05 -0.55 8.46 8.00 1wi0A3 SER 112 HA 0.02 0.17 0.48 -0.75 4.49 4.41 1wi0A3 SER 112 HB2 0.03 -0.09 0.12 -0.04 3.95 3.97 1wi0A3 SER 112 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 1wi0A3 GLY 113 H 0.02 0.01 -0.02 -0.55 8.43 7.89 1wi0A3 GLY 113 HA2 0.01 0.27 0.61 -0.51 4.01 4.39 1wi0A3 GLY 113 HA3 0.01 0.02 0.14 -0.51 4.01 3.68