============================================================================= 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 1.611 19.078 9.924 -99.200 -91.000 TRP 31 1.040 -6.710 3.053 -1.733 -99.200 -91.000 TRP6 31 1.020 -5.879 2.184 0.284 -99.200 -91.000 HIS 34 0.900 -4.111 11.516 -3.765 -99.200 -91.000 PHE 41 1.000 -3.459 -4.977 8.413 -99.200 -91.000 PHE 60 1.000 -1.898 -4.877 3.467 -99.200 -91.000 TYR 62 0.840 5.569 -5.401 1.443 -99.200 -91.000 TYR 84 0.840 9.570 -2.545 -1.132 -99.200 -91.000 TYR 85 0.840 5.478 2.126 -3.819 -99.200 -91.000 TYR 86 0.840 6.356 5.558 0.943 -99.200 -91.000 PHE 105 1.000 0.262 -10.138 -5.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi0A10 GLY 1 HA2 -0.01 -0.08 0.16 -0.51 4.01 3.57 1wi0A10 GLY 1 HA3 -0.00 0.01 0.20 -0.51 4.01 3.71 1wi0A10 SER 2 H 0.00 -0.09 0.09 -0.55 8.46 7.91 1wi0A10 SER 2 HA 0.01 0.23 0.82 -0.75 4.49 4.79 1wi0A10 SER 2 HB2 0.01 -0.08 0.06 -0.04 3.95 3.89 1wi0A10 SER 2 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1wi0A10 SER 3 H 0.00 0.06 0.15 -0.55 8.46 8.13 1wi0A10 SER 3 HA 0.01 0.06 0.35 -0.75 4.49 4.14 1wi0A10 SER 3 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1wi0A10 SER 3 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1wi0A10 GLY 4 H -0.00 -0.04 -0.10 -0.55 8.43 7.74 1wi0A10 GLY 4 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 1wi0A10 GLY 4 HA3 -0.01 0.02 0.22 -0.51 4.01 3.73 1wi0A10 SER 5 H -0.01 -0.04 0.21 -0.55 8.46 8.08 1wi0A10 SER 5 HA -0.01 0.19 0.79 -0.75 4.49 4.71 1wi0A10 SER 5 HB2 0.01 0.21 -0.09 -0.04 3.95 4.04 1wi0A10 SER 5 HB3 0.01 -0.14 0.15 -0.04 3.93 3.92 1wi0A10 SER 6 H 0.00 0.03 0.20 -0.55 8.46 8.15 1wi0A10 SER 6 HA 0.00 0.11 0.51 -0.75 4.49 4.35 1wi0A10 SER 6 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 1wi0A10 SER 6 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 1wi0A10 GLY 7 H -0.00 0.20 0.20 -0.55 8.43 8.28 1wi0A10 GLY 7 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1wi0A10 GLY 7 HA3 -0.06 0.13 0.32 -0.51 4.01 3.89 1wi0A10 PRO 8 HA 0.07 0.04 0.61 -0.51 4.44 4.66 1wi0A10 PRO 8 HB2 0.08 0.04 -0.02 -0.04 2.28 2.33 1wi0A10 PRO 8 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1wi0A10 PRO 8 HG2 0.05 0.05 0.10 -0.04 2.03 2.18 1wi0A10 PRO 8 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 1wi0A10 PRO 8 HD2 -0.00 0.14 0.20 -0.04 3.68 3.98 1wi0A10 PRO 8 HD3 0.01 0.10 0.18 -0.04 3.65 3.89 1wi0A10 PHE 9 H 0.15 0.21 0.24 -0.55 8.34 8.39 1wi0A10 PHE 9 HA -0.00 0.07 0.44 -0.75 4.62 4.38 1wi0A10 PHE 9 HB2 0.00 0.07 -0.57 -0.04 3.15 2.60 1wi0A10 PHE 9 HB3 -0.00 -0.02 -0.11 -0.04 3.06 2.88 1wi0A10 PHE 9 HD2 -0.00 0.10 0.10 -0.04 7.28 7.44 1wi0A10 PHE 9 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1wi0A10 PHE 9 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.26 1wi0A10 CYS 10 H -0.35 0.18 0.07 -0.55 8.50 7.85 1wi0A10 CYS 10 HA -0.17 0.03 0.41 -0.75 4.58 4.10 1wi0A10 CYS 10 HB2 -0.00 0.06 -0.37 -0.04 2.97 2.62 1wi0A10 CYS 10 HB3 -0.03 0.02 0.08 -0.04 2.97 3.00 1wi0A10 ALA 11 H 0.01 0.60 0.12 -0.55 8.40 8.58 1wi0A10 ALA 11 HA 0.01 -0.04 0.41 -0.75 4.34 3.97 1wi0A10 ALA 11 HB3 -0.01 -0.01 -0.20 -0.04 1.41 1.15 1wi0A10 MET 12 H 0.01 0.26 0.22 -0.55 8.47 8.41 1wi0A10 MET 12 HA -0.01 0.15 0.51 -0.75 4.52 4.41 1wi0A10 MET 12 HB2 -0.02 -0.06 -0.24 -0.04 2.15 1.78 1wi0A10 MET 12 HB3 -0.02 -0.04 -0.06 -0.04 2.03 1.87 1wi0A10 MET 12 HG2 -0.03 -0.02 0.14 -0.04 2.63 2.68 1wi0A10 MET 12 HG3 -0.03 0.28 -0.07 -0.04 2.56 2.70 1wi0A10 MET 12 HE3 -0.03 -0.01 -0.02 -0.04 2.10 1.99 1wi0A10 GLU 13 H -0.01 0.24 0.06 -0.55 8.60 8.34 1wi0A10 GLU 13 HA 0.01 0.09 0.65 -0.75 4.29 4.28 1wi0A10 GLU 13 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1wi0A10 GLU 13 HB3 0.01 0.07 -0.17 -0.04 1.99 1.86 1wi0A10 GLU 13 HG2 -0.01 -0.03 0.17 -0.04 2.34 2.43 1wi0A10 GLU 13 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1wi0A10 ASN 14 H -0.02 0.18 0.03 -0.55 8.53 8.17 1wi0A10 ASN 14 HA -0.02 0.11 0.48 -0.75 4.76 4.57 1wi0A10 ASN 14 HB2 -0.02 0.15 -0.08 -0.04 2.88 2.88 1wi0A10 ASN 14 HB3 -0.03 -0.10 0.01 -0.04 2.79 2.63 1wi0A10 ASN 14 HD21 -0.04 -0.05 -0.16 -0.04 7.03 6.75 1wi0A10 ASN 14 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 1wi0A10 GLN 15 H -0.04 0.19 0.18 -0.55 8.47 8.25 1wi0A10 GLN 15 HA -0.05 0.22 0.83 -0.75 4.36 4.61 1wi0A10 GLN 15 HB2 -0.04 0.03 0.14 -0.04 2.15 2.24 1wi0A10 GLN 15 HB3 -0.04 0.07 -0.10 -0.04 2.02 1.91 1wi0A10 GLN 15 HG2 -0.05 0.02 -0.07 -0.04 2.40 2.26 1wi0A10 GLN 15 HG3 -0.06 -0.08 -0.05 -0.04 2.39 2.17 1wi0A10 GLN 15 HE21 -0.09 -0.05 -0.21 -0.04 6.97 6.59 1wi0A10 GLN 15 HE22 -0.10 -0.02 -0.15 -0.04 7.69 7.39 1wi0A10 VAL 16 H -0.08 0.29 0.19 -0.55 8.24 8.08 1wi0A10 VAL 16 HA -0.12 0.12 0.63 -0.75 4.13 4.00 1wi0A10 VAL 16 HB -0.39 0.24 0.26 -0.04 2.12 2.18 1wi0A10 VAL 16 HG13 -0.30 -0.02 -0.16 -0.04 0.97 0.46 1wi0A10 VAL 16 HG23 -0.30 -0.01 -0.18 -0.04 0.95 0.41 1wi0A10 LEU 17 H -0.16 0.64 0.35 -0.55 8.37 8.65 1wi0A10 LEU 17 HA 0.03 0.14 0.91 -0.75 4.35 4.68 1wi0A10 LEU 17 HB2 0.10 -0.00 -0.02 -0.04 1.64 1.67 1wi0A10 LEU 17 HB3 -0.13 -0.03 0.01 -0.04 1.64 1.45 1wi0A10 LEU 17 HG -0.35 -0.00 -0.39 -0.04 1.64 0.86 1wi0A10 LEU 17 HD13 -0.45 -0.00 -0.05 -0.04 0.93 0.38 1wi0A10 LEU 17 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.49 1wi0A10 VAL 18 H -0.09 0.21 0.13 -0.55 8.24 7.94 1wi0A10 VAL 18 HA -0.19 0.29 0.92 -0.75 4.13 4.40 1wi0A10 VAL 18 HB -0.03 -0.00 0.06 -0.04 2.12 2.10 1wi0A10 VAL 18 HG13 -0.03 0.00 -0.27 -0.04 0.97 0.63 1wi0A10 VAL 18 HG23 -0.08 0.04 -0.35 -0.04 0.95 0.52 1wi0A10 ILE 19 H -0.22 0.54 0.12 -0.55 8.25 8.15 1wi0A10 ILE 19 HA -0.20 0.19 0.83 -0.75 4.18 4.25 1wi0A10 ILE 19 HB -0.04 -0.01 0.16 -0.04 1.89 1.97 1wi0A10 ILE 19 HG12 -0.32 0.05 -0.08 -0.04 1.49 1.10 1wi0A10 ILE 19 HG13 -0.42 -0.10 -0.22 -0.04 1.21 0.43 1wi0A10 ILE 19 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.71 1wi0A10 ILE 19 HD13 -0.50 0.00 -0.09 -0.04 0.88 0.25 1wi0A10 ARG 20 H -0.09 0.33 -0.28 -0.55 8.46 7.87 1wi0A10 ARG 20 HA -0.02 0.18 0.61 -0.75 4.34 4.35 1wi0A10 ARG 20 HB2 -0.03 -0.03 -0.17 -0.04 1.90 1.63 1wi0A10 ARG 20 HB3 -0.05 0.01 -0.18 -0.04 1.80 1.54 1wi0A10 ARG 20 HG2 -0.11 -0.01 -0.37 -0.04 1.67 1.13 1wi0A10 ARG 20 HG3 -0.04 -0.00 -0.33 -0.04 1.67 1.25 1wi0A10 ARG 20 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.05 1wi0A10 ARG 20 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.12 1wi0A10 ILE 21 H -0.02 0.80 0.34 -0.55 8.25 8.82 1wi0A10 ILE 21 HA -0.12 0.08 0.58 -0.75 4.18 3.96 1wi0A10 ILE 21 HB -0.03 0.03 0.19 -0.04 1.89 2.05 1wi0A10 ILE 21 HG12 -0.05 -0.01 -0.08 -0.04 1.49 1.30 1wi0A10 ILE 21 HG13 -0.03 -0.05 -0.20 -0.04 1.21 0.88 1wi0A10 ILE 21 HG23 -0.04 -0.00 -0.25 -0.04 0.93 0.60 1wi0A10 ILE 21 HD13 0.06 0.02 -0.02 -0.04 0.88 0.89 1wi0A10 LYS 22 H -0.34 0.66 0.38 -0.55 8.42 8.56 1wi0A10 LYS 22 HA -0.11 0.00 0.56 -0.75 4.32 4.01 1wi0A10 LYS 22 HB2 -0.56 -0.02 0.13 -0.04 1.87 1.37 1wi0A10 LYS 22 HB3 -0.47 -0.00 0.31 -0.04 1.79 1.58 1wi0A10 LYS 22 HG2 0.45 -0.08 -0.02 -0.04 1.46 1.77 1wi0A10 LYS 22 HG3 0.15 0.01 -0.26 -0.04 1.46 1.32 1wi0A10 LYS 22 HD2 0.03 0.25 0.02 -0.04 1.69 1.94 1wi0A10 LYS 22 HD3 0.05 -0.07 -0.00 -0.04 1.68 1.61 1wi0A10 LYS 22 HE2 0.14 -0.05 -0.04 -0.04 2.99 3.00 1wi0A10 LYS 22 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 1wi0A10 ILE 23 H -0.02 0.27 0.47 -0.55 8.25 8.42 1wi0A10 ILE 23 HA 0.01 0.11 0.50 -0.75 4.18 4.04 1wi0A10 ILE 23 HB 0.00 0.09 -0.54 -0.04 1.89 1.40 1wi0A10 ILE 23 HG12 -0.02 0.14 0.06 -0.04 1.49 1.63 1wi0A10 ILE 23 HG13 -0.01 -0.07 -0.20 -0.04 1.21 0.88 1wi0A10 ILE 23 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 1wi0A10 ILE 23 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1wi0A10 PRO 24 HA 0.05 0.01 0.53 -0.51 4.44 4.52 1wi0A10 PRO 24 HB2 0.03 0.01 0.03 -0.04 2.28 2.31 1wi0A10 PRO 24 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 1wi0A10 PRO 24 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1wi0A10 PRO 24 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1wi0A10 PRO 24 HD2 0.01 0.10 0.11 -0.04 3.68 3.86 1wi0A10 PRO 24 HD3 0.03 0.20 0.22 -0.04 3.65 4.06 1wi0A10 ASN 25 H 0.03 0.15 0.20 -0.55 8.53 8.37 1wi0A10 ASN 25 HA 0.02 -0.04 0.37 -0.75 4.76 4.35 1wi0A10 ASN 25 HB2 0.02 0.10 -0.28 -0.04 2.88 2.68 1wi0A10 ASN 25 HB3 0.01 0.00 0.25 -0.04 2.79 3.01 1wi0A10 ASN 25 HD21 0.01 0.01 0.04 -0.04 7.03 7.06 1wi0A10 ASN 25 HD22 0.01 -0.02 0.02 -0.04 7.74 7.72 1wi0A10 SER 26 H 0.02 0.15 -0.23 -0.55 8.46 7.86 1wi0A10 SER 26 HA 0.01 0.02 0.28 -0.75 4.49 4.05 1wi0A10 SER 26 HB2 0.01 0.11 -0.53 -0.04 3.95 3.50 1wi0A10 SER 26 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 1wi0A10 GLY 27 H 0.01 0.02 0.08 -0.55 8.43 8.00 1wi0A10 GLY 27 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 1wi0A10 GLY 27 HA3 0.01 0.04 0.44 -0.51 4.01 3.99 1wi0A10 ALA 28 H -0.00 0.26 0.31 -0.55 8.40 8.41 1wi0A10 ALA 28 HA -0.02 0.10 0.76 -0.75 4.34 4.43 1wi0A10 ALA 28 HB3 -0.03 0.02 -0.19 -0.04 1.41 1.16 1wi0A10 VAL 29 H -0.02 0.53 0.28 -0.55 8.24 8.47 1wi0A10 VAL 29 HA 0.00 0.16 0.99 -0.75 4.13 4.53 1wi0A10 VAL 29 HB -0.01 0.01 0.10 -0.04 2.12 2.17 1wi0A10 VAL 29 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1wi0A10 VAL 29 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 1wi0A10 ASP 30 H 0.02 0.20 0.10 -0.55 8.40 8.17 1wi0A10 ASP 30 HA 0.02 0.24 0.65 -0.75 4.63 4.79 1wi0A10 ASP 30 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1wi0A10 ASP 30 HB3 0.01 -0.02 -0.21 -0.04 2.70 2.44 1wi0A10 TRP 31 H 0.16 0.86 0.27 -0.55 7.97 8.71 1wi0A10 TRP 31 HA -0.04 0.10 0.63 -0.75 4.62 4.56 1wi0A10 TRP 31 HB2 -0.07 0.04 0.01 -0.04 3.23 3.16 1wi0A10 TRP 31 HB3 -0.10 0.01 0.20 -0.04 3.23 3.30 1wi0A10 TRP 31 HD1 -0.02 -0.00 -0.10 -0.04 7.22 7.06 1wi0A10 TRP 31 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 1wi0A10 TRP 31 HE3 -0.17 0.02 -0.03 -0.04 7.59 7.38 1wi0A10 TRP 31 HZ2 -0.04 -0.01 -0.10 -0.04 7.44 7.25 1wi0A10 TRP 31 HZ3 -0.21 -0.04 -0.04 -0.04 7.13 6.79 1wi0A10 TRP 31 HH2 -0.08 -0.10 -0.25 -0.04 7.19 6.72 1wi0A10 THR 32 H 0.24 0.20 0.16 -0.55 8.28 8.34 1wi0A10 THR 32 HA -0.09 0.04 0.43 -0.75 4.39 4.02 1wi0A10 THR 32 HB 0.08 0.04 0.07 -0.04 4.32 4.47 1wi0A10 THR 32 HG23 0.22 -0.01 0.11 -0.04 1.22 1.49 1wi0A10 VAL 33 H -0.30 0.69 0.42 -0.55 8.24 8.50 1wi0A10 VAL 33 HA -0.23 0.09 0.94 -0.75 4.13 4.18 1wi0A10 VAL 33 HB -0.50 0.05 0.04 -0.04 2.12 1.66 1wi0A10 VAL 33 HG13 -0.41 -0.06 -0.25 -0.04 0.97 0.21 1wi0A10 VAL 33 HG23 -1.86 -0.03 -0.41 -0.04 0.95 -1.39 1wi0A10 HIS 34 H 0.14 0.13 0.14 -0.55 8.41 8.28 1wi0A10 HIS 34 HA -0.07 0.15 1.00 -0.75 4.63 4.95 1wi0A10 HIS 34 HB2 -0.03 0.02 0.05 -0.04 3.26 3.27 1wi0A10 HIS 34 HB3 -0.03 0.05 0.11 -0.04 3.20 3.29 1wi0A10 HIS 34 HD2 -0.06 -0.02 -0.38 -0.04 6.97 6.46 1wi0A10 HIS 34 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.64 1wi0A10 SER 35 H 0.01 0.04 0.01 -0.55 8.46 7.98 1wi0A10 SER 35 HA 0.02 0.24 0.79 -0.75 4.49 4.78 1wi0A10 SER 35 HB2 0.02 -0.01 0.11 -0.04 3.95 4.04 1wi0A10 SER 35 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1wi0A10 GLY 36 H -0.03 0.35 -0.46 -0.55 8.43 7.75 1wi0A10 GLY 36 HA2 -0.00 0.02 0.18 -0.51 4.01 3.69 1wi0A10 GLY 36 HA3 0.10 0.07 0.19 -0.51 4.01 3.86 1wi0A10 PRO 37 HA 0.11 0.12 0.50 -0.51 4.44 4.66 1wi0A10 PRO 37 HB2 0.05 0.06 -0.05 -0.04 2.28 2.29 1wi0A10 PRO 37 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 1wi0A10 PRO 37 HG2 0.01 0.07 -0.02 -0.04 2.03 2.04 1wi0A10 PRO 37 HG3 -0.05 0.06 0.00 -0.04 2.03 2.01 1wi0A10 PRO 37 HD2 -0.00 -0.01 -0.11 -0.04 3.68 3.52 1wi0A10 PRO 37 HD3 -0.07 0.10 0.07 -0.04 3.65 3.72 1wi0A10 GLN 38 H 0.03 -0.00 -0.60 -0.55 8.47 7.36 1wi0A10 GLN 38 HA 0.04 0.19 0.68 -0.75 4.36 4.52 1wi0A10 GLN 38 HB2 0.03 -0.11 0.09 -0.04 2.15 2.12 1wi0A10 GLN 38 HB3 0.03 -0.04 0.21 -0.04 2.02 2.18 1wi0A10 GLN 38 HG2 0.04 -0.02 -0.10 -0.04 2.40 2.27 1wi0A10 GLN 38 HG3 0.03 0.02 0.02 -0.04 2.39 2.41 1wi0A10 GLN 38 HE21 0.01 -0.13 -0.06 -0.04 6.97 6.75 1wi0A10 GLN 38 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.49 1wi0A10 LEU 39 H 0.05 0.28 -0.70 -0.55 8.37 7.45 1wi0A10 LEU 39 HA 0.07 0.09 0.94 -0.75 4.35 4.69 1wi0A10 LEU 39 HB2 -0.05 0.11 -0.14 -0.04 1.64 1.51 1wi0A10 LEU 39 HB3 0.00 0.12 0.01 -0.04 1.64 1.74 1wi0A10 LEU 39 HG 0.11 0.03 -0.17 -0.04 1.64 1.56 1wi0A10 LEU 39 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1wi0A10 LEU 39 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 1wi0A10 LEU 40 H 0.14 0.14 0.15 -0.55 8.37 8.25 1wi0A10 LEU 40 HA 0.15 0.26 0.95 -0.75 4.35 4.95 1wi0A10 LEU 40 HB2 0.11 -0.05 0.06 -0.04 1.64 1.73 1wi0A10 LEU 40 HB3 0.13 -0.12 0.12 -0.04 1.64 1.73 1wi0A10 LEU 40 HG 0.08 0.05 -0.36 -0.04 1.64 1.37 1wi0A10 LEU 40 HD13 0.06 0.03 -0.02 -0.04 0.93 0.95 1wi0A10 LEU 40 HD23 0.08 0.04 0.01 -0.04 0.89 0.98 1wi0A10 PHE 41 H 0.31 0.14 0.15 -0.55 8.34 8.39 1wi0A10 PHE 41 HA 0.28 0.14 0.35 -0.75 4.62 4.63 1wi0A10 PHE 41 HB2 0.12 -0.06 -0.06 -0.04 3.15 3.12 1wi0A10 PHE 41 HB3 0.10 -0.06 0.11 -0.04 3.06 3.17 1wi0A10 PHE 41 HD2 0.23 -0.05 -0.08 -0.04 7.28 7.34 1wi0A10 PHE 41 HE2 -0.22 0.03 0.02 -0.04 7.38 7.17 1wi0A10 PHE 41 HZ 0.00 0.00 0.18 -0.04 7.32 7.46 1wi0A10 ARG 42 H 0.19 0.07 -0.05 -0.55 8.46 8.11 1wi0A10 ARG 42 HA -0.15 0.16 0.35 -0.75 4.34 3.94 1wi0A10 ARG 42 HB2 0.05 -0.04 0.05 -0.04 1.90 1.91 1wi0A10 ARG 42 HB3 -0.00 0.10 -0.01 -0.04 1.80 1.85 1wi0A10 ARG 42 HG2 0.15 -0.12 0.09 -0.04 1.67 1.75 1wi0A10 ARG 42 HG3 0.07 0.09 0.03 -0.04 1.67 1.82 1wi0A10 ARG 42 HD2 0.14 -0.06 -0.02 -0.04 3.22 3.24 1wi0A10 ARG 42 HD3 0.14 0.04 0.02 -0.04 3.22 3.38 1wi0A10 ASP 43 H 0.07 0.03 -0.31 -0.55 8.40 7.64 1wi0A10 ASP 43 HA -0.01 0.07 0.29 -0.75 4.63 4.23 1wi0A10 ASP 43 HB2 0.23 0.22 0.14 -0.04 2.71 3.26 1wi0A10 ASP 43 HB3 0.33 0.06 -0.02 -0.04 2.70 3.02 1wi0A10 VAL 44 H 0.10 0.37 -0.29 -0.55 8.24 7.87 1wi0A10 VAL 44 HA -0.18 -0.00 0.36 -0.75 4.13 3.56 1wi0A10 VAL 44 HB -0.15 0.24 0.13 -0.04 2.12 2.30 1wi0A10 VAL 44 HG13 -0.87 -0.02 -0.12 -0.04 0.97 -0.08 1wi0A10 VAL 44 HG23 0.20 -0.03 -0.02 -0.04 0.95 1.07 1wi0A10 LEU 45 H -0.23 0.39 -0.10 -0.55 8.37 7.88 1wi0A10 LEU 45 HA -0.18 0.02 0.43 -0.75 4.35 3.87 1wi0A10 LEU 45 HB2 -0.22 -0.02 0.21 -0.04 1.64 1.57 1wi0A10 LEU 45 HB3 -0.14 0.05 0.13 -0.04 1.64 1.64 1wi0A10 LEU 45 HG -0.25 -0.00 0.18 -0.04 1.64 1.53 1wi0A10 LEU 45 HD13 -0.04 -0.00 -0.53 -0.04 0.93 0.32 1wi0A10 LEU 45 HD23 -1.17 -0.06 -0.09 -0.04 0.89 -0.46 1wi0A10 ASP 46 H -0.18 0.68 -0.10 -0.55 8.40 8.25 1wi0A10 ASP 46 HA -0.14 0.04 0.40 -0.75 4.63 4.17 1wi0A10 ASP 46 HB2 -0.13 0.00 0.13 -0.04 2.71 2.67 1wi0A10 ASP 46 HB3 -0.14 -0.03 -0.03 -0.04 2.70 2.46 1wi0A10 VAL 47 H -0.47 0.40 -0.34 -0.55 8.24 7.27 1wi0A10 VAL 47 HA -0.51 0.10 0.65 -0.75 4.13 3.62 1wi0A10 VAL 47 HB -1.49 0.07 0.20 -0.04 2.12 0.86 1wi0A10 VAL 47 HG13 -1.54 -0.02 -0.10 -0.04 0.97 -0.74 1wi0A10 VAL 47 HG23 -1.37 -0.03 -0.10 -0.04 0.95 -0.59 1wi0A10 ILE 48 H -0.42 0.89 0.20 -0.55 8.25 8.37 1wi0A10 ILE 48 HA -0.20 -0.03 0.35 -0.75 4.18 3.54 1wi0A10 ILE 48 HB -0.17 0.11 0.11 -0.04 1.89 1.90 1wi0A10 ILE 48 HG12 -0.11 -0.04 -0.02 -0.04 1.49 1.28 1wi0A10 ILE 48 HG13 -0.23 0.02 0.05 -0.04 1.21 1.01 1wi0A10 ILE 48 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.64 1wi0A10 ILE 48 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 1wi0A10 GLY 49 H -0.18 0.46 -0.53 -0.55 8.43 7.62 1wi0A10 GLY 49 HA2 -0.08 0.06 0.20 -0.51 4.01 3.67 1wi0A10 GLY 49 HA3 -0.11 0.07 0.17 -0.51 4.01 3.63 1wi0A10 GLN 50 H -0.18 0.65 -0.50 -0.55 8.47 7.89 1wi0A10 GLN 50 HA -0.09 0.05 0.51 -0.75 4.36 4.07 1wi0A10 GLN 50 HB2 -0.18 0.05 0.07 -0.04 2.15 2.06 1wi0A10 GLN 50 HB3 -0.10 -0.09 0.05 -0.04 2.02 1.83 1wi0A10 GLN 50 HG2 -0.12 -0.05 -0.06 -0.04 2.40 2.12 1wi0A10 GLN 50 HG3 -0.20 0.12 0.18 -0.04 2.39 2.46 1wi0A10 GLN 50 HE21 -0.15 0.02 0.03 -0.04 6.97 6.83 1wi0A10 GLN 50 HE22 -0.08 -0.07 0.01 -0.04 7.69 7.50 1wi0A10 VAL 51 H -0.14 0.25 -0.13 -0.55 8.24 7.66 1wi0A10 VAL 51 HA -0.06 0.03 0.51 -0.75 4.13 3.85 1wi0A10 VAL 51 HB -0.09 0.05 0.14 -0.04 2.12 2.18 1wi0A10 VAL 51 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1wi0A10 VAL 51 HG23 -0.12 -0.04 -0.10 -0.04 0.95 0.65 1wi0A10 LEU 52 H -0.07 0.92 -0.08 -0.55 8.37 8.60 1wi0A10 LEU 52 HA -0.03 0.15 0.89 -0.75 4.35 4.61 1wi0A10 LEU 52 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 1wi0A10 LEU 52 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.69 1wi0A10 LEU 52 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1wi0A10 LEU 52 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.61 1wi0A10 LEU 52 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1wi0A10 PRO 53 HA -0.04 0.22 0.52 -0.51 4.44 4.64 1wi0A10 PRO 53 HB2 -0.03 -0.07 -0.01 -0.04 2.28 2.13 1wi0A10 PRO 53 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 1wi0A10 PRO 53 HG2 -0.02 -0.06 -0.00 -0.04 2.03 1.90 1wi0A10 PRO 53 HG3 -0.04 0.14 0.00 -0.04 2.03 2.09 1wi0A10 PRO 53 HD2 -0.03 0.00 0.07 -0.04 3.68 3.69 1wi0A10 PRO 53 HD3 -0.04 0.32 -0.87 -0.04 3.65 3.01 1wi0A10 GLU 54 H -0.02 0.15 -0.23 -0.55 8.60 7.96 1wi0A10 GLU 54 HA -0.01 0.18 0.75 -0.75 4.29 4.45 1wi0A10 GLU 54 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1wi0A10 GLU 54 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1wi0A10 GLU 54 HG2 -0.00 0.03 -0.26 -0.04 2.34 2.07 1wi0A10 GLU 54 HG3 -0.00 -0.03 0.13 -0.04 2.34 2.40 1wi0A10 ALA 55 H -0.01 0.19 -0.68 -0.55 8.40 7.35 1wi0A10 ALA 55 HA 0.00 0.09 0.73 -0.75 4.34 4.40 1wi0A10 ALA 55 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1wi0A10 THR 56 H -0.01 0.05 -0.13 -0.55 8.28 7.65 1wi0A10 THR 56 HA -0.02 0.16 0.32 -0.75 4.39 4.09 1wi0A10 THR 56 HB -0.01 0.03 0.05 -0.04 4.32 4.35 1wi0A10 THR 56 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.96 1wi0A10 THR 57 H -0.02 0.23 0.13 -0.55 8.28 8.07 1wi0A10 THR 57 HA 0.04 0.11 0.52 -0.75 4.39 4.31 1wi0A10 THR 57 HB 0.00 -0.01 -0.22 -0.04 4.32 4.05 1wi0A10 THR 57 HG23 0.10 -0.03 -0.15 -0.04 1.22 1.10 1wi0A10 THR 58 H 0.07 0.24 0.27 -0.55 8.28 8.30 1wi0A10 THR 58 HA -0.01 0.15 0.96 -0.75 4.39 4.74 1wi0A10 THR 58 HB 0.09 -0.02 0.20 -0.04 4.32 4.55 1wi0A10 THR 58 HG23 0.15 -0.04 -0.01 -0.04 1.22 1.27 1wi0A10 ALA 59 H 0.14 0.19 0.29 -0.55 8.40 8.47 1wi0A10 ALA 59 HA 0.43 0.24 0.99 -0.75 4.34 5.25 1wi0A10 ALA 59 HB3 0.13 -0.03 0.06 -0.04 1.41 1.53 1wi0A10 PHE 60 H -0.34 0.29 0.32 -0.55 8.34 8.06 1wi0A10 PHE 60 HA 0.15 0.24 1.01 -0.75 4.62 5.26 1wi0A10 PHE 60 HB2 0.18 -0.00 -0.03 -0.04 3.15 3.25 1wi0A10 PHE 60 HB3 0.11 0.03 -0.19 -0.04 3.06 2.97 1wi0A10 PHE 60 HD2 0.15 0.05 -0.32 -0.04 7.28 7.12 1wi0A10 PHE 60 HE2 0.04 0.02 -0.07 -0.04 7.38 7.33 1wi0A10 PHE 60 HZ 0.37 -0.08 -0.05 -0.04 7.32 7.52 1wi0A10 GLU 61 H 0.37 0.48 0.38 -0.55 8.60 9.29 1wi0A10 GLU 61 HA 0.13 0.25 1.08 -0.75 4.29 5.00 1wi0A10 GLU 61 HB2 0.12 -0.05 0.07 -0.04 2.09 2.19 1wi0A10 GLU 61 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1wi0A10 GLU 61 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.28 1wi0A10 GLU 61 HG3 0.05 -0.07 -0.11 -0.04 2.34 2.17 1wi0A10 TYR 62 H -0.03 0.34 0.14 -0.55 8.29 8.20 1wi0A10 TYR 62 HA 0.35 0.26 0.74 -0.75 4.56 5.16 1wi0A10 TYR 62 HB2 0.22 0.16 -0.05 -0.04 3.06 3.34 1wi0A10 TYR 62 HB3 0.29 -0.04 -0.44 -0.04 2.98 2.75 1wi0A10 TYR 62 HD2 0.25 0.15 -0.48 -0.04 7.15 7.03 1wi0A10 TYR 62 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1wi0A10 GLU 63 H 0.37 0.31 0.10 -0.55 8.60 8.83 1wi0A10 GLU 63 HA -0.01 0.02 -0.06 -0.75 4.29 3.48 1wi0A10 GLU 63 HB2 0.24 0.05 0.13 -0.04 2.09 2.46 1wi0A10 GLU 63 HB3 0.13 0.02 -0.10 -0.04 1.99 2.00 1wi0A10 GLU 63 HG2 0.05 0.28 -0.15 -0.04 2.34 2.48 1wi0A10 GLU 63 HG3 0.05 -0.13 -0.23 -0.04 2.34 2.00 1wi0A10 ASP 64 H -0.17 0.41 0.14 -0.55 8.40 8.23 1wi0A10 ASP 64 HA -0.46 0.17 0.41 -0.75 4.63 4.00 1wi0A10 ASP 64 HB2 -0.29 0.20 0.22 -0.04 2.71 2.80 1wi0A10 ASP 64 HB3 -0.26 -0.25 0.18 -0.04 2.70 2.34 1wi0A10 GLU 65 H -0.50 0.14 0.15 -0.55 8.60 7.84 1wi0A10 GLU 65 HA 0.03 0.21 0.49 -0.75 4.29 4.25 1wi0A10 GLU 65 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 1wi0A10 GLU 65 HB3 -0.10 0.01 0.10 -0.04 1.99 1.96 1wi0A10 GLU 65 HG2 -0.10 -0.22 0.07 -0.04 2.34 2.04 1wi0A10 GLU 65 HG3 -0.03 0.06 -0.17 -0.04 2.34 2.16 1wi0A10 ASP 66 H -0.12 0.01 -0.12 -0.55 8.40 7.62 1wi0A10 ASP 66 HA -0.02 0.26 0.61 -0.75 4.63 4.73 1wi0A10 ASP 66 HB2 -0.07 -0.07 0.09 -0.04 2.71 2.62 1wi0A10 ASP 66 HB3 -0.05 0.04 0.15 -0.04 2.70 2.80 1wi0A10 GLY 67 H -0.01 0.34 -1.06 -0.55 8.43 7.15 1wi0A10 GLY 67 HA2 0.04 0.12 0.09 -0.51 4.01 3.75 1wi0A10 GLY 67 HA3 0.02 0.08 0.22 -0.51 4.01 3.82 1wi0A10 ASP 68 H -0.08 -0.15 -0.80 -0.55 8.40 6.83 1wi0A10 ASP 68 HA -0.07 0.21 0.66 -0.75 4.63 4.68 1wi0A10 ASP 68 HB2 -0.11 -0.18 0.02 -0.04 2.71 2.40 1wi0A10 ASP 68 HB3 -0.11 0.05 -0.14 -0.04 2.70 2.46 1wi0A10 ARG 69 H -0.09 0.22 0.09 -0.55 8.46 8.13 1wi0A10 ARG 69 HA -0.10 -0.03 0.00 -0.75 4.34 3.45 1wi0A10 ARG 69 HB2 -0.13 -0.01 0.15 -0.04 1.90 1.87 1wi0A10 ARG 69 HB3 -0.15 0.04 -0.03 -0.04 1.80 1.62 1wi0A10 ARG 69 HG2 -0.10 0.04 0.01 -0.04 1.67 1.58 1wi0A10 ARG 69 HG3 -0.23 0.03 0.01 -0.04 1.67 1.44 1wi0A10 ARG 69 HD2 -0.43 -0.00 -0.15 -0.04 3.22 2.60 1wi0A10 ARG 69 HD3 0.02 -0.09 -0.18 -0.04 3.22 2.93 1wi0A10 ILE 70 H -0.47 0.77 0.38 -0.55 8.25 8.39 1wi0A10 ILE 70 HA -0.24 0.09 0.55 -0.75 4.18 3.83 1wi0A10 ILE 70 HB -1.51 -0.00 0.12 -0.04 1.89 0.46 1wi0A10 ILE 70 HG12 -0.73 0.30 0.39 -0.04 1.49 1.41 1wi0A10 ILE 70 HG13 -0.58 -0.11 0.11 -0.04 1.21 0.59 1wi0A10 ILE 70 HG23 -0.15 0.01 0.11 -0.04 0.93 0.86 1wi0A10 ILE 70 HD13 -0.22 -0.07 -0.09 -0.04 0.88 0.46 1wi0A10 THR 71 H -0.13 0.19 0.20 -0.55 8.28 8.00 1wi0A10 THR 71 HA -0.06 0.27 0.91 -0.75 4.39 4.77 1wi0A10 THR 71 HB -0.07 -0.04 0.06 -0.04 4.32 4.23 1wi0A10 THR 71 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 1wi0A10 VAL 72 H -0.22 0.62 0.24 -0.55 8.24 8.33 1wi0A10 VAL 72 HA -0.19 0.08 1.05 -0.75 4.13 4.31 1wi0A10 VAL 72 HB -1.17 0.07 0.21 -0.04 2.12 1.18 1wi0A10 VAL 72 HG13 -0.14 -0.04 -0.05 -0.04 0.97 0.70 1wi0A10 VAL 72 HG23 0.15 0.04 -0.24 -0.04 0.95 0.87 1wi0A10 ARG 73 H -0.27 0.18 0.12 -0.55 8.46 7.94 1wi0A10 ARG 73 HA -0.28 0.29 0.97 -0.75 4.34 4.58 1wi0A10 ARG 73 HB2 -0.14 -0.00 0.04 -0.04 1.90 1.76 1wi0A10 ARG 73 HB3 -0.10 0.04 0.16 -0.04 1.80 1.86 1wi0A10 ARG 73 HG2 -0.05 0.05 -0.25 -0.04 1.67 1.38 1wi0A10 ARG 73 HG3 -0.08 0.00 -0.18 -0.04 1.67 1.38 1wi0A10 ARG 73 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 1wi0A10 ARG 73 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1wi0A10 SER 74 H -0.70 0.17 0.02 -0.55 8.46 7.40 1wi0A10 SER 74 HA -0.53 0.20 0.48 -0.75 4.49 3.88 1wi0A10 SER 74 HB2 -0.13 -0.05 0.18 -0.04 3.95 3.90 1wi0A10 SER 74 HB3 -0.18 0.32 0.01 -0.04 3.93 4.03 1wi0A10 ASP 75 H -0.08 0.27 0.20 -0.55 8.40 8.24 1wi0A10 ASP 75 HA 0.08 0.02 0.45 -0.75 4.63 4.43 1wi0A10 ASP 75 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1wi0A10 ASP 75 HB3 0.07 0.10 0.15 -0.04 2.70 2.98 1wi0A10 GLU 76 H -0.04 0.11 -0.12 -0.55 8.60 8.00 1wi0A10 GLU 76 HA 0.00 0.11 0.34 -0.75 4.29 4.00 1wi0A10 GLU 76 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.11 1wi0A10 GLU 76 HB3 -0.04 0.02 0.00 -0.04 1.99 1.94 1wi0A10 GLU 76 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.31 1wi0A10 GLU 76 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1wi0A10 GLU 77 H -0.09 0.06 -0.22 -0.55 8.60 7.80 1wi0A10 GLU 77 HA 0.01 0.08 0.40 -0.75 4.29 4.02 1wi0A10 GLU 77 HB2 -0.17 -0.07 0.27 -0.04 2.09 2.08 1wi0A10 GLU 77 HB3 -0.03 0.08 0.12 -0.04 1.99 2.12 1wi0A10 GLU 77 HG2 -0.11 -0.13 0.19 -0.04 2.34 2.24 1wi0A10 GLU 77 HG3 -0.04 0.15 0.18 -0.04 2.34 2.59 1wi0A10 MET 78 H -0.01 0.32 -0.20 -0.55 8.47 8.04 1wi0A10 MET 78 HA 0.13 0.01 0.36 -0.75 4.52 4.27 1wi0A10 MET 78 HB2 0.13 -0.01 0.28 -0.04 2.15 2.51 1wi0A10 MET 78 HB3 0.14 0.09 0.03 -0.04 2.03 2.24 1wi0A10 MET 78 HG2 0.54 -0.01 -0.02 -0.04 2.63 3.09 1wi0A10 MET 78 HG3 0.53 -0.14 -0.11 -0.04 2.56 2.81 1wi0A10 MET 78 HE3 0.18 0.06 -0.57 -0.04 2.10 1.72 1wi0A10 LYS 79 H 0.05 0.56 0.09 -0.55 8.42 8.56 1wi0A10 LYS 79 HA 0.05 0.04 0.36 -0.75 4.32 4.01 1wi0A10 LYS 79 HB2 0.04 0.09 0.15 -0.04 1.87 2.10 1wi0A10 LYS 79 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1wi0A10 LYS 79 HG2 0.06 0.03 0.10 -0.04 1.46 1.61 1wi0A10 LYS 79 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 1wi0A10 LYS 79 HD2 0.06 -0.02 0.05 -0.04 1.69 1.74 1wi0A10 LYS 79 HD3 0.06 0.09 0.06 -0.04 1.68 1.85 1wi0A10 LYS 79 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1wi0A10 LYS 79 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1wi0A10 ALA 80 H 0.04 0.38 -0.56 -0.55 8.40 7.72 1wi0A10 ALA 80 HA 0.06 0.02 0.47 -0.75 4.34 4.14 1wi0A10 ALA 80 HB3 0.08 0.04 0.13 -0.04 1.41 1.62 1wi0A10 MET 81 H 0.04 0.74 0.21 -0.55 8.47 8.92 1wi0A10 MET 81 HA -0.15 -0.04 0.37 -0.75 4.52 3.95 1wi0A10 MET 81 HB2 -0.17 -0.02 0.07 -0.04 2.15 1.98 1wi0A10 MET 81 HB3 -0.14 0.10 0.16 -0.04 2.03 2.10 1wi0A10 MET 81 HG2 -0.62 -0.03 -0.25 -0.04 2.63 1.69 1wi0A10 MET 81 HG3 -2.79 -0.02 -0.05 -0.04 2.56 -0.34 1wi0A10 MET 81 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 1wi0A10 LEU 82 H -0.12 0.67 -0.29 -0.55 8.37 8.09 1wi0A10 LEU 82 HA -0.58 0.01 0.53 -0.75 4.35 3.56 1wi0A10 LEU 82 HB2 -0.08 0.09 0.02 -0.04 1.64 1.64 1wi0A10 LEU 82 HB3 -0.28 -0.04 -0.08 -0.04 1.64 1.19 1wi0A10 LEU 82 HG -0.20 -0.06 -0.13 -0.04 1.64 1.21 1wi0A10 LEU 82 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1wi0A10 LEU 82 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 1wi0A10 SER 83 H -0.04 0.65 -0.03 -0.55 8.46 8.50 1wi0A10 SER 83 HA 0.12 -0.02 0.38 -0.75 4.49 4.22 1wi0A10 SER 83 HB2 0.06 0.06 0.32 -0.04 3.95 4.35 1wi0A10 SER 83 HB3 0.08 -0.08 0.07 -0.04 3.93 3.96 1wi0A10 TYR 84 H 0.05 0.35 -0.63 -0.55 8.29 7.52 1wi0A10 TYR 84 HA 0.03 0.09 0.65 -0.75 4.56 4.58 1wi0A10 TYR 84 HB2 0.08 -0.06 0.06 -0.04 3.06 3.09 1wi0A10 TYR 84 HB3 0.00 0.21 0.16 -0.04 2.98 3.31 1wi0A10 TYR 84 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 1wi0A10 TYR 84 HE2 0.22 0.11 -0.12 -0.04 6.85 7.01 1wi0A10 TYR 85 H -0.53 0.58 0.13 -0.55 8.29 7.92 1wi0A10 TYR 85 HA -1.09 0.03 0.36 -0.75 4.56 3.12 1wi0A10 TYR 85 HB2 -0.65 0.13 0.20 -0.04 3.06 2.69 1wi0A10 TYR 85 HB3 -0.79 0.05 0.17 -0.04 2.98 2.38 1wi0A10 TYR 85 HD2 -0.25 0.02 -0.04 -0.04 7.15 6.84 1wi0A10 TYR 85 HE2 -0.04 0.05 -0.10 -0.04 6.85 6.72 1wi0A10 TYR 86 H -0.31 0.52 -0.45 -0.55 8.29 7.51 1wi0A10 TYR 86 HA -0.16 -0.00 0.50 -0.75 4.56 4.14 1wi0A10 TYR 86 HB2 -0.01 0.11 0.02 -0.04 3.06 3.14 1wi0A10 TYR 86 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.85 1wi0A10 TYR 86 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.97 1wi0A10 TYR 86 HE2 0.06 -0.03 -0.16 -0.04 6.85 6.68 1wi0A10 SER 87 H 0.07 0.30 -0.17 -0.55 8.46 8.12 1wi0A10 SER 87 HA 0.06 -0.00 0.40 -0.75 4.49 4.19 1wi0A10 SER 87 HB2 0.12 0.28 0.42 -0.04 3.95 4.72 1wi0A10 SER 87 HB3 0.12 -0.07 0.03 -0.04 3.93 3.97 1wi0A10 THR 88 H -0.05 0.51 -0.36 -0.55 8.28 7.83 1wi0A10 THR 88 HA 0.03 0.12 0.72 -0.75 4.39 4.51 1wi0A10 THR 88 HB 0.18 -0.00 -0.05 -0.04 4.32 4.41 1wi0A10 THR 88 HG23 -0.13 0.03 -0.10 -0.04 1.22 0.98 1wi0A10 VAL 89 H -0.26 0.86 0.16 -0.55 8.24 8.44 1wi0A10 VAL 89 HA -0.23 -0.00 0.46 -0.75 4.13 3.60 1wi0A10 VAL 89 HB -0.25 0.00 0.35 -0.04 2.12 2.18 1wi0A10 VAL 89 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.67 1wi0A10 VAL 89 HG23 -1.20 -0.06 0.09 -0.04 0.95 -0.27 1wi0A10 MET 90 H -0.06 0.75 0.00 -0.55 8.47 8.62 1wi0A10 MET 90 HA -0.05 -0.01 0.36 -0.75 4.52 4.06 1wi0A10 MET 90 HB2 -0.03 -0.06 0.07 -0.04 2.15 2.09 1wi0A10 MET 90 HB3 -0.02 0.10 0.13 -0.04 2.03 2.20 1wi0A10 MET 90 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.55 1wi0A10 MET 90 HG3 -0.01 0.03 -0.16 -0.04 2.56 2.38 1wi0A10 MET 90 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1wi0A10 GLU 91 H -0.03 0.24 -0.82 -0.55 8.60 7.45 1wi0A10 GLU 91 HA -0.01 0.03 0.52 -0.75 4.29 4.07 1wi0A10 GLU 91 HB2 -0.00 0.18 0.22 -0.04 2.09 2.45 1wi0A10 GLU 91 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 1wi0A10 GLU 91 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 1wi0A10 GLU 91 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1wi0A10 GLN 92 H -0.05 0.51 -0.08 -0.55 8.47 8.30 1wi0A10 GLN 92 HA -0.02 0.00 0.50 -0.75 4.36 4.09 1wi0A10 GLN 92 HB2 -0.08 0.10 0.19 -0.04 2.15 2.32 1wi0A10 GLN 92 HB3 -0.04 0.10 -0.17 -0.04 2.02 1.87 1wi0A10 GLN 92 HG2 -0.02 -0.05 -0.03 -0.04 2.40 2.26 1wi0A10 GLN 92 HG3 -0.05 -0.02 -0.05 -0.04 2.39 2.23 1wi0A10 GLN 92 HE21 -0.06 -0.17 0.08 -0.04 6.97 6.78 1wi0A10 GLN 92 HE22 -0.01 0.05 0.05 -0.04 7.69 7.73 1wi0A10 GLN 93 H -0.04 0.29 -0.28 -0.55 8.47 7.89 1wi0A10 GLN 93 HA -0.03 0.21 0.51 -0.75 4.36 4.29 1wi0A10 GLN 93 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 1wi0A10 GLN 93 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1wi0A10 GLN 93 HG2 -0.05 0.02 -0.09 -0.04 2.40 2.24 1wi0A10 GLN 93 HG3 -0.06 0.05 -0.10 -0.04 2.39 2.23 1wi0A10 GLN 93 HE21 -0.06 -0.02 -0.11 -0.04 6.97 6.73 1wi0A10 GLN 93 HE22 -0.05 -0.05 -0.06 -0.04 7.69 7.49 1wi0A10 VAL 94 H -0.02 0.45 -0.04 -0.55 8.24 8.08 1wi0A10 VAL 94 HA -0.01 0.01 0.33 -0.75 4.13 3.71 1wi0A10 VAL 94 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 1wi0A10 VAL 94 HG13 -0.02 -0.04 0.09 -0.04 0.97 0.97 1wi0A10 VAL 94 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1wi0A10 ASN 95 H -0.01 0.12 -0.78 -0.55 8.53 7.32 1wi0A10 ASN 95 HA -0.01 0.04 0.54 -0.75 4.76 4.58 1wi0A10 ASN 95 HB2 -0.01 0.17 0.17 -0.04 2.88 3.17 1wi0A10 ASN 95 HB3 -0.01 -0.15 0.01 -0.04 2.79 2.61 1wi0A10 ASN 95 HD21 -0.00 0.16 0.02 -0.04 7.03 7.16 1wi0A10 ASN 95 HD22 0.00 -0.09 -0.00 -0.04 7.74 7.60 1wi0A10 GLY 96 H -0.01 0.59 -0.06 -0.55 8.43 8.40 1wi0A10 GLY 96 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 1wi0A10 GLY 96 HA3 -0.01 0.03 0.65 -0.51 4.01 4.18 1wi0A10 GLN 97 H -0.01 0.02 0.03 -0.55 8.47 7.96 1wi0A10 GLN 97 HA -0.00 -0.06 0.35 -0.75 4.36 3.89 1wi0A10 GLN 97 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 1wi0A10 GLN 97 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 1wi0A10 GLN 97 HG2 -0.01 -0.04 0.16 -0.04 2.40 2.47 1wi0A10 GLN 97 HG3 -0.01 0.05 -0.05 -0.04 2.39 2.33 1wi0A10 GLN 97 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 1wi0A10 GLN 97 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1wi0A10 LEU 98 H -0.01 -0.01 0.18 -0.55 8.37 7.98 1wi0A10 LEU 98 HA -0.01 0.12 0.53 -0.75 4.35 4.24 1wi0A10 LEU 98 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.65 1wi0A10 LEU 98 HB3 -0.01 0.07 0.07 -0.04 1.64 1.74 1wi0A10 LEU 98 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 1wi0A10 LEU 98 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1wi0A10 LEU 98 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1wi0A10 ILE 99 H -0.02 0.07 0.16 -0.55 8.25 7.90 1wi0A10 ILE 99 HA -0.06 0.10 0.55 -0.75 4.18 4.02 1wi0A10 ILE 99 HB -0.03 -0.04 0.09 -0.04 1.89 1.86 1wi0A10 ILE 99 HG12 -0.04 0.03 0.02 -0.04 1.49 1.45 1wi0A10 ILE 99 HG13 -0.06 -0.04 -0.01 -0.04 1.21 1.06 1wi0A10 ILE 99 HG23 -0.13 -0.04 0.02 -0.04 0.93 0.74 1wi0A10 ILE 99 HD13 -0.09 0.02 -0.07 -0.04 0.88 0.70 1wi0A10 GLU 100 H -0.05 0.11 0.18 -0.55 8.60 8.29 1wi0A10 GLU 100 HA 0.03 0.21 0.85 -0.75 4.29 4.63 1wi0A10 GLU 100 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 1wi0A10 GLU 100 HB3 0.07 0.07 0.07 -0.04 1.99 2.16 1wi0A10 GLU 100 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 1wi0A10 GLU 100 HG3 0.01 0.06 -0.13 -0.04 2.34 2.24 1wi0A10 PRO 101 HA 0.11 0.09 0.61 -0.51 4.44 4.74 1wi0A10 PRO 101 HB2 -0.01 -0.05 -0.14 -0.04 2.28 2.04 1wi0A10 PRO 101 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 1wi0A10 PRO 101 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 1wi0A10 PRO 101 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 1wi0A10 PRO 101 HD2 0.05 0.08 0.21 -0.04 3.68 3.99 1wi0A10 PRO 101 HD3 0.04 0.21 0.23 -0.04 3.65 4.09 1wi0A10 LEU 102 H -0.23 0.44 0.32 -0.55 8.37 8.35 1wi0A10 LEU 102 HA -0.07 0.09 0.43 -0.75 4.35 4.05 1wi0A10 LEU 102 HB2 -1.51 -0.01 0.11 -0.04 1.64 0.19 1wi0A10 LEU 102 HB3 -0.48 -0.08 0.14 -0.04 1.64 1.17 1wi0A10 LEU 102 HG -0.22 -0.01 -0.16 -0.04 1.64 1.21 1wi0A10 LEU 102 HD13 -0.18 0.02 -0.06 -0.04 0.93 0.66 1wi0A10 LEU 102 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.21 1wi0A10 GLN 103 H 0.07 0.36 0.45 -0.55 8.47 8.81 1wi0A10 GLN 103 HA -0.09 0.16 0.58 -0.75 4.36 4.25 1wi0A10 GLN 103 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1wi0A10 GLN 103 HB3 0.11 -0.09 0.24 -0.04 2.02 2.24 1wi0A10 GLN 103 HG2 -0.41 0.01 -0.18 -0.04 2.40 1.78 1wi0A10 GLN 103 HG3 -0.22 0.05 0.05 -0.04 2.39 2.23 1wi0A10 GLN 103 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 1wi0A10 GLN 103 HE22 0.25 -0.03 -0.02 -0.04 7.69 7.85 1wi0A10 ILE 104 H -0.20 0.70 0.40 -0.55 8.25 8.60 1wi0A10 ILE 104 HA 0.22 0.29 1.10 -0.75 4.18 5.04 1wi0A10 ILE 104 HB 0.27 -0.07 0.04 -0.04 1.89 2.09 1wi0A10 ILE 104 HG12 -0.06 0.05 -0.26 -0.04 1.49 1.18 1wi0A10 ILE 104 HG13 -0.06 -0.06 -0.29 -0.04 1.21 0.77 1wi0A10 ILE 104 HG23 0.13 0.02 -0.34 -0.04 0.93 0.69 1wi0A10 ILE 104 HD13 -0.17 -0.02 -0.16 -0.04 0.88 0.49 1wi0A10 PHE 105 H 0.42 0.35 0.31 -0.55 8.34 8.86 1wi0A10 PHE 105 HA 0.08 0.20 0.92 -0.75 4.62 5.07 1wi0A10 PHE 105 HB2 0.10 -0.17 0.11 -0.04 3.15 3.16 1wi0A10 PHE 105 HB3 0.07 0.12 0.01 -0.04 3.06 3.21 1wi0A10 PHE 105 HD2 0.09 0.13 -0.15 -0.04 7.28 7.30 1wi0A10 PHE 105 HE2 0.07 -0.03 -0.11 -0.04 7.38 7.27 1wi0A10 PHE 105 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.25 1wi0A10 PRO 106 HA 0.18 0.05 0.62 -0.51 4.44 4.79 1wi0A10 PRO 106 HB2 0.05 0.15 -0.02 -0.04 2.28 2.42 1wi0A10 PRO 106 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 1wi0A10 PRO 106 HG2 0.05 0.09 0.10 -0.04 2.03 2.24 1wi0A10 PRO 106 HG3 0.02 0.00 -0.01 -0.04 2.03 2.00 1wi0A10 PRO 106 HD2 0.14 0.22 0.24 -0.04 3.68 4.24 1wi0A10 PRO 106 HD3 0.04 0.03 0.13 -0.04 3.65 3.81 1wi0A10 ARG 107 H 0.18 0.58 0.48 -0.55 8.46 9.16 1wi0A10 ARG 107 HA 0.09 0.09 0.68 -0.75 4.34 4.45 1wi0A10 ARG 107 HB2 0.12 0.06 -0.01 -0.04 1.90 2.03 1wi0A10 ARG 107 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.79 1wi0A10 ARG 107 HG2 0.07 0.06 -0.04 -0.04 1.67 1.71 1wi0A10 ARG 107 HG3 0.11 -0.05 -0.09 -0.04 1.67 1.60 1wi0A10 ARG 107 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.05 1wi0A10 ARG 107 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.07 1wi0A10 SER 108 H 0.06 0.18 0.22 -0.55 8.46 8.37 1wi0A10 SER 108 HA 0.04 0.20 0.62 -0.75 4.49 4.59 1wi0A10 SER 108 HB2 0.03 -0.09 0.05 -0.04 3.95 3.90 1wi0A10 SER 108 HB3 0.02 -0.02 -0.00 -0.04 3.93 3.89 1wi0A10 GLY 109 H 0.03 0.21 -0.00 -0.55 8.43 8.11 1wi0A10 GLY 109 HA2 0.02 0.05 0.46 -0.51 4.01 4.03 1wi0A10 GLY 109 HA3 0.02 0.12 0.27 -0.51 4.01 3.92 1wi0A10 PRO 110 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1wi0A10 PRO 110 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 1wi0A10 PRO 110 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1wi0A10 PRO 110 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1wi0A10 PRO 110 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1wi0A10 PRO 110 HD2 0.01 0.14 0.15 -0.04 3.68 3.93 1wi0A10 PRO 110 HD3 0.01 0.13 0.09 -0.04 3.65 3.85 1wi0A10 SER 111 H 0.01 0.15 0.06 -0.55 8.46 8.12 1wi0A10 SER 111 HA 0.01 0.01 0.40 -0.75 4.49 4.15 1wi0A10 SER 111 HB2 0.01 -0.03 -0.32 -0.04 3.95 3.57 1wi0A10 SER 111 HB3 0.01 0.07 0.32 -0.04 3.93 4.28 1wi0A10 SER 112 H 0.02 0.68 -0.38 -0.55 8.46 8.23 1wi0A10 SER 112 HA 0.02 0.08 0.41 -0.75 4.49 4.25 1wi0A10 SER 112 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.88 1wi0A10 SER 112 HB3 0.02 0.14 -0.04 -0.04 3.93 4.01 1wi0A10 GLY 113 H 0.02 0.10 0.00 -0.55 8.43 8.01 1wi0A10 GLY 113 HA2 0.04 0.24 0.57 -0.51 4.01 4.35 1wi0A10 GLY 113 HA3 0.04 0.02 0.12 -0.51 4.01 3.68