============================================================================= 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 -2.106 18.171 14.109 -99.200 -91.000 TRP 31 1.040 -7.009 3.430 -1.834 -99.200 -91.000 TRP6 31 1.020 -6.152 2.568 0.174 -99.200 -91.000 HIS 34 0.900 -4.818 11.883 -3.215 -99.200 -91.000 PHE 41 1.000 -3.440 -5.036 8.425 -99.200 -91.000 PHE 60 1.000 -1.806 -4.972 3.609 -99.200 -91.000 TYR 62 0.840 6.402 -5.108 1.607 -99.200 -91.000 TYR 84 0.840 9.961 -2.740 -1.537 -99.200 -91.000 TYR 85 0.840 4.999 2.549 -3.757 -99.200 -91.000 TYR 86 0.840 5.980 5.749 0.967 -99.200 -91.000 PHE 105 1.000 1.056 -9.811 -4.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wi0A6 GLY 1 HA2 0.00 -0.06 0.19 -0.51 4.01 3.63 1wi0A6 GLY 1 HA3 0.00 -0.05 0.21 -0.51 4.01 3.66 1wi0A6 SER 2 H -0.00 0.25 0.17 -0.55 8.46 8.34 1wi0A6 SER 2 HA -0.00 0.09 0.61 -0.75 4.49 4.43 1wi0A6 SER 2 HB2 -0.00 -0.00 -0.19 -0.04 3.95 3.71 1wi0A6 SER 2 HB3 -0.00 0.14 0.03 -0.04 3.93 4.05 1wi0A6 SER 3 H -0.00 0.10 0.14 -0.55 8.46 8.16 1wi0A6 SER 3 HA 0.00 0.12 0.63 -0.75 4.49 4.50 1wi0A6 SER 3 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1wi0A6 SER 3 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.95 1wi0A6 GLY 4 H 0.00 0.04 -0.00 -0.55 8.43 7.92 1wi0A6 GLY 4 HA2 -0.00 0.21 0.75 -0.51 4.01 4.47 1wi0A6 GLY 4 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 1wi0A6 SER 5 H -0.00 0.25 0.13 -0.55 8.46 8.29 1wi0A6 SER 5 HA 0.00 0.11 0.82 -0.75 4.49 4.67 1wi0A6 SER 5 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.90 1wi0A6 SER 5 HB3 0.00 0.15 0.00 -0.04 3.93 4.04 1wi0A6 SER 6 H 0.01 0.12 0.11 -0.55 8.46 8.15 1wi0A6 SER 6 HA 0.01 0.19 0.80 -0.75 4.49 4.73 1wi0A6 SER 6 HB2 0.02 -0.11 0.15 -0.04 3.95 3.98 1wi0A6 SER 6 HB3 0.02 -0.00 0.03 -0.04 3.93 3.93 1wi0A6 GLY 7 H 0.03 0.04 0.10 -0.55 8.43 8.05 1wi0A6 GLY 7 HA2 0.04 -0.01 0.39 -0.51 4.01 3.93 1wi0A6 GLY 7 HA3 0.04 0.07 0.36 -0.51 4.01 3.98 1wi0A6 PRO 8 HA -0.05 0.17 0.49 -0.51 4.44 4.54 1wi0A6 PRO 8 HB2 -0.19 0.03 0.02 -0.04 2.28 2.10 1wi0A6 PRO 8 HB3 -0.08 0.04 0.06 -0.04 2.02 2.01 1wi0A6 PRO 8 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 1wi0A6 PRO 8 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1wi0A6 PRO 8 HD2 0.06 0.12 0.22 -0.04 3.68 4.04 1wi0A6 PRO 8 HD3 0.02 -0.01 0.20 -0.04 3.65 3.83 1wi0A6 PHE 9 H 0.13 0.06 0.08 -0.55 8.34 8.06 1wi0A6 PHE 9 HA 0.01 0.18 0.76 -0.75 4.62 4.81 1wi0A6 PHE 9 HB2 0.01 -0.06 0.11 -0.04 3.15 3.17 1wi0A6 PHE 9 HB3 0.01 0.01 -0.12 -0.04 3.06 2.92 1wi0A6 PHE 9 HD2 0.01 -0.00 0.04 -0.04 7.28 7.28 1wi0A6 PHE 9 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1wi0A6 PHE 9 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1wi0A6 CYS 10 H 0.26 0.25 0.17 -0.55 8.50 8.63 1wi0A6 CYS 10 HA 0.08 0.15 0.92 -0.75 4.58 4.98 1wi0A6 CYS 10 HB2 0.05 0.00 0.02 -0.04 2.97 3.00 1wi0A6 CYS 10 HB3 0.06 0.09 -0.16 -0.04 2.97 2.93 1wi0A6 ALA 11 H 0.03 0.28 0.19 -0.55 8.40 8.35 1wi0A6 ALA 11 HA -0.00 0.17 0.58 -0.75 4.34 4.33 1wi0A6 ALA 11 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.28 1wi0A6 MET 12 H -0.02 0.23 0.10 -0.55 8.47 8.22 1wi0A6 MET 12 HA -0.03 -0.02 0.48 -0.75 4.52 4.20 1wi0A6 MET 12 HB2 -0.00 0.18 0.05 -0.04 2.15 2.33 1wi0A6 MET 12 HB3 0.01 0.14 -0.10 -0.04 2.03 2.04 1wi0A6 MET 12 HG2 -0.00 -0.10 -0.03 -0.04 2.63 2.45 1wi0A6 MET 12 HG3 -0.00 0.05 -0.13 -0.04 2.56 2.44 1wi0A6 MET 12 HE3 0.07 -0.00 -0.08 -0.04 2.10 2.05 1wi0A6 GLU 13 H -0.07 0.22 0.23 -0.55 8.60 8.44 1wi0A6 GLU 13 HA -0.05 0.18 0.96 -0.75 4.29 4.63 1wi0A6 GLU 13 HB2 -0.07 -0.06 0.02 -0.04 2.09 1.94 1wi0A6 GLU 13 HB3 -0.07 0.01 0.02 -0.04 1.99 1.91 1wi0A6 GLU 13 HG2 -0.04 0.18 0.03 -0.04 2.34 2.47 1wi0A6 GLU 13 HG3 -0.05 -0.04 -0.08 -0.04 2.34 2.12 1wi0A6 ASN 14 H -0.06 0.04 0.13 -0.55 8.53 8.09 1wi0A6 ASN 14 HA -0.07 -0.03 0.38 -0.75 4.76 4.29 1wi0A6 ASN 14 HB2 -0.15 0.05 -0.38 -0.04 2.88 2.36 1wi0A6 ASN 14 HB3 -0.14 0.07 0.10 -0.04 2.79 2.79 1wi0A6 ASN 14 HD21 -0.07 -0.08 0.10 -0.04 7.03 6.94 1wi0A6 ASN 14 HD22 -0.06 0.03 0.04 -0.04 7.74 7.70 1wi0A6 GLN 15 H -0.07 0.02 0.12 -0.55 8.47 8.00 1wi0A6 GLN 15 HA -0.06 0.01 0.29 -0.75 4.36 3.84 1wi0A6 GLN 15 HB2 -0.05 -0.01 0.15 -0.04 2.15 2.21 1wi0A6 GLN 15 HB3 -0.05 -0.03 0.14 -0.04 2.02 2.04 1wi0A6 GLN 15 HG2 -0.05 -0.09 0.00 -0.04 2.40 2.22 1wi0A6 GLN 15 HG3 -0.03 0.11 -0.37 -0.04 2.39 2.06 1wi0A6 GLN 15 HE21 0.09 -0.01 -0.11 -0.04 6.97 6.90 1wi0A6 GLN 15 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 1wi0A6 VAL 16 H -0.10 0.03 0.16 -0.55 8.24 7.78 1wi0A6 VAL 16 HA -0.12 0.20 0.82 -0.75 4.13 4.28 1wi0A6 VAL 16 HB -0.37 0.24 0.19 -0.04 2.12 2.14 1wi0A6 VAL 16 HG13 -0.30 0.00 0.01 -0.04 0.97 0.63 1wi0A6 VAL 16 HG23 -0.23 -0.04 -0.12 -0.04 0.95 0.52 1wi0A6 LEU 17 H -0.12 0.27 0.24 -0.55 8.37 8.22 1wi0A6 LEU 17 HA 0.08 0.13 0.75 -0.75 4.35 4.56 1wi0A6 LEU 17 HB2 0.16 0.03 -0.00 -0.04 1.64 1.79 1wi0A6 LEU 17 HB3 -0.12 -0.06 0.02 -0.04 1.64 1.44 1wi0A6 LEU 17 HG -0.34 -0.02 -0.34 -0.04 1.64 0.90 1wi0A6 LEU 17 HD13 -0.66 0.00 -0.03 -0.04 0.93 0.20 1wi0A6 LEU 17 HD23 -0.29 -0.00 -0.11 -0.04 0.89 0.44 1wi0A6 VAL 18 H -0.09 0.19 0.12 -0.55 8.24 7.90 1wi0A6 VAL 18 HA -0.16 0.22 0.93 -0.75 4.13 4.36 1wi0A6 VAL 18 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 1wi0A6 VAL 18 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 1wi0A6 VAL 18 HG23 -0.04 0.05 -0.40 -0.04 0.95 0.52 1wi0A6 ILE 19 H -0.21 0.56 0.16 -0.55 8.25 8.21 1wi0A6 ILE 19 HA -0.15 0.14 0.86 -0.75 4.18 4.27 1wi0A6 ILE 19 HB 0.07 0.03 0.19 -0.04 1.89 2.14 1wi0A6 ILE 19 HG12 -0.27 0.03 -0.07 -0.04 1.49 1.13 1wi0A6 ILE 19 HG13 -0.42 -0.05 -0.15 -0.04 1.21 0.55 1wi0A6 ILE 19 HG23 0.07 0.01 -0.15 -0.04 0.93 0.83 1wi0A6 ILE 19 HD13 -0.33 0.00 -0.08 -0.04 0.88 0.44 1wi0A6 ARG 20 H -0.05 0.35 -0.03 -0.55 8.46 8.17 1wi0A6 ARG 20 HA 0.01 0.29 0.86 -0.75 4.34 4.75 1wi0A6 ARG 20 HB2 0.00 -0.06 -0.19 -0.04 1.90 1.61 1wi0A6 ARG 20 HB3 -0.03 -0.02 -0.19 -0.04 1.80 1.52 1wi0A6 ARG 20 HG2 -0.05 0.02 -0.42 -0.04 1.67 1.17 1wi0A6 ARG 20 HG3 -0.01 0.02 -0.45 -0.04 1.67 1.19 1wi0A6 ARG 20 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.06 1wi0A6 ARG 20 HD3 -0.00 0.02 -0.16 -0.04 3.22 3.04 1wi0A6 ILE 21 H 0.01 0.56 0.25 -0.55 8.25 8.51 1wi0A6 ILE 21 HA -0.07 0.04 0.46 -0.75 4.18 3.85 1wi0A6 ILE 21 HB -0.02 -0.02 0.16 -0.04 1.89 1.97 1wi0A6 ILE 21 HG12 -0.07 -0.02 -0.05 -0.04 1.49 1.31 1wi0A6 ILE 21 HG13 -0.05 -0.04 -0.10 -0.04 1.21 0.99 1wi0A6 ILE 21 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 1wi0A6 ILE 21 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.82 1wi0A6 LYS 22 H -0.16 0.54 0.38 -0.55 8.42 8.63 1wi0A6 LYS 22 HA -0.05 0.06 0.71 -0.75 4.32 4.29 1wi0A6 LYS 22 HB2 -0.40 -0.03 0.12 -0.04 1.87 1.52 1wi0A6 LYS 22 HB3 -0.25 0.02 0.36 -0.04 1.79 1.88 1wi0A6 LYS 22 HG2 0.51 -0.08 -0.01 -0.04 1.46 1.83 1wi0A6 LYS 22 HG3 0.22 -0.04 -0.17 -0.04 1.46 1.42 1wi0A6 LYS 22 HD2 0.08 0.30 -0.04 -0.04 1.69 1.99 1wi0A6 LYS 22 HD3 0.03 -0.01 0.12 -0.04 1.68 1.78 1wi0A6 LYS 22 HE2 0.18 -0.04 0.00 -0.04 2.99 3.09 1wi0A6 LYS 22 HE3 0.22 -0.06 -0.01 -0.04 2.99 3.10 1wi0A6 ILE 23 H 0.01 0.30 0.30 -0.55 8.25 8.31 1wi0A6 ILE 23 HA 0.02 0.16 0.48 -0.75 4.18 4.09 1wi0A6 ILE 23 HB 0.01 -0.25 -0.32 -0.04 1.89 1.29 1wi0A6 ILE 23 HG12 -0.00 0.12 -0.08 -0.04 1.49 1.49 1wi0A6 ILE 23 HG13 0.00 -0.14 -0.19 -0.04 1.21 0.84 1wi0A6 ILE 23 HG23 0.01 0.06 -0.16 -0.04 0.93 0.80 1wi0A6 ILE 23 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 1wi0A6 PRO 24 HA 0.05 0.02 0.55 -0.51 4.44 4.56 1wi0A6 PRO 24 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 1wi0A6 PRO 24 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 1wi0A6 PRO 24 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1wi0A6 PRO 24 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1wi0A6 PRO 24 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1wi0A6 PRO 24 HD3 0.03 0.21 0.24 -0.04 3.65 4.09 1wi0A6 ASN 25 H 0.04 0.14 0.19 -0.55 8.53 8.34 1wi0A6 ASN 25 HA 0.03 -0.02 0.36 -0.75 4.76 4.37 1wi0A6 ASN 25 HB2 0.02 0.02 -0.25 -0.04 2.88 2.63 1wi0A6 ASN 25 HB3 0.02 0.03 0.21 -0.04 2.79 3.00 1wi0A6 ASN 25 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1wi0A6 ASN 25 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1wi0A6 SER 26 H 0.02 0.05 -0.14 -0.55 8.46 7.84 1wi0A6 SER 26 HA 0.01 0.07 0.42 -0.75 4.49 4.23 1wi0A6 SER 26 HB2 0.01 0.14 -0.61 -0.04 3.95 3.46 1wi0A6 SER 26 HB3 0.01 -0.08 -0.22 -0.04 3.93 3.60 1wi0A6 GLY 27 H 0.02 0.30 -0.05 -0.55 8.43 8.17 1wi0A6 GLY 27 HA2 0.02 0.02 0.31 -0.51 4.01 3.86 1wi0A6 GLY 27 HA3 0.01 0.13 0.72 -0.51 4.01 4.36 1wi0A6 ALA 28 H 0.01 0.28 0.11 -0.55 8.40 8.25 1wi0A6 ALA 28 HA -0.00 0.09 0.61 -0.75 4.34 4.29 1wi0A6 ALA 28 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 1wi0A6 VAL 29 H -0.00 0.39 0.24 -0.55 8.24 8.31 1wi0A6 VAL 29 HA 0.02 0.17 0.96 -0.75 4.13 4.52 1wi0A6 VAL 29 HB -0.00 -0.00 0.10 -0.04 2.12 2.17 1wi0A6 VAL 29 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1wi0A6 VAL 29 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1wi0A6 ASP 30 H 0.04 0.19 0.14 -0.55 8.40 8.22 1wi0A6 ASP 30 HA 0.05 0.19 0.72 -0.75 4.63 4.84 1wi0A6 ASP 30 HB2 0.03 -0.03 -0.16 -0.04 2.71 2.51 1wi0A6 ASP 30 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1wi0A6 TRP 31 H 0.17 0.88 0.24 -0.55 7.97 8.71 1wi0A6 TRP 31 HA -0.02 0.16 0.83 -0.75 4.62 4.84 1wi0A6 TRP 31 HB2 -0.06 0.04 -0.02 -0.04 3.23 3.15 1wi0A6 TRP 31 HB3 -0.07 0.01 0.22 -0.04 3.23 3.35 1wi0A6 TRP 31 HD1 -0.01 0.04 -0.16 -0.04 7.22 7.05 1wi0A6 TRP 31 HE1 -0.01 0.03 -0.11 -0.04 10.20 10.07 1wi0A6 TRP 31 HE3 -0.13 0.01 -0.02 -0.04 7.59 7.40 1wi0A6 TRP 31 HZ2 -0.03 0.00 -0.09 -0.04 7.44 7.28 1wi0A6 TRP 31 HZ3 -0.17 -0.06 -0.07 -0.04 7.13 6.79 1wi0A6 TRP 31 HH2 -0.06 -0.11 -0.28 -0.04 7.19 6.69 1wi0A6 THR 32 H 0.20 0.24 0.05 -0.55 8.28 8.23 1wi0A6 THR 32 HA -0.08 0.05 0.41 -0.75 4.39 4.02 1wi0A6 THR 32 HB 0.06 0.02 0.05 -0.04 4.32 4.42 1wi0A6 THR 32 HG23 0.20 -0.01 0.11 -0.04 1.22 1.48 1wi0A6 VAL 33 H -0.32 0.60 0.51 -0.55 8.24 8.47 1wi0A6 VAL 33 HA -0.36 0.09 0.89 -0.75 4.13 3.99 1wi0A6 VAL 33 HB -0.52 -0.01 -0.01 -0.04 2.12 1.54 1wi0A6 VAL 33 HG13 -0.48 -0.06 -0.25 -0.04 0.97 0.14 1wi0A6 VAL 33 HG23 -2.08 -0.03 -0.21 -0.04 0.95 -1.42 1wi0A6 HIS 34 H 0.10 0.12 0.16 -0.55 8.41 8.24 1wi0A6 HIS 34 HA -0.09 0.17 0.94 -0.75 4.63 4.89 1wi0A6 HIS 34 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 1wi0A6 HIS 34 HB3 -0.04 0.05 0.03 -0.04 3.20 3.20 1wi0A6 HIS 34 HD2 -0.08 0.03 -0.41 -0.04 6.97 6.47 1wi0A6 HIS 34 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1wi0A6 SER 35 H 0.00 0.04 0.05 -0.55 8.46 8.01 1wi0A6 SER 35 HA 0.00 0.23 0.71 -0.75 4.49 4.68 1wi0A6 SER 35 HB2 0.01 -0.04 0.14 -0.04 3.95 4.03 1wi0A6 SER 35 HB3 0.02 0.12 0.10 -0.04 3.93 4.12 1wi0A6 GLY 36 H -0.05 0.48 -0.58 -0.55 8.43 7.73 1wi0A6 GLY 36 HA2 -0.03 -0.03 0.16 -0.51 4.01 3.60 1wi0A6 GLY 36 HA3 0.05 0.11 0.21 -0.51 4.01 3.87 1wi0A6 PRO 37 HA 0.12 0.11 0.53 -0.51 4.44 4.69 1wi0A6 PRO 37 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1wi0A6 PRO 37 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1wi0A6 PRO 37 HG2 -0.03 0.01 0.01 -0.04 2.03 1.98 1wi0A6 PRO 37 HG3 -0.10 0.09 0.05 -0.04 2.03 2.04 1wi0A6 PRO 37 HD2 -0.03 -0.02 -0.13 -0.04 3.68 3.47 1wi0A6 PRO 37 HD3 -0.10 0.21 0.12 -0.04 3.65 3.84 1wi0A6 GLN 38 H 0.01 0.06 -0.29 -0.55 8.47 7.71 1wi0A6 GLN 38 HA 0.04 0.10 0.57 -0.75 4.36 4.32 1wi0A6 GLN 38 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 1wi0A6 GLN 38 HB3 0.02 -0.01 0.22 -0.04 2.02 2.21 1wi0A6 GLN 38 HG2 0.05 -0.02 0.08 -0.04 2.40 2.47 1wi0A6 GLN 38 HG3 0.05 0.02 0.08 -0.04 2.39 2.51 1wi0A6 GLN 38 HE21 0.06 0.13 0.19 -0.04 6.97 7.31 1wi0A6 GLN 38 HE22 0.05 0.01 0.09 -0.04 7.69 7.79 1wi0A6 LEU 39 H 0.06 0.48 -0.62 -0.55 8.37 7.74 1wi0A6 LEU 39 HA 0.07 0.08 0.94 -0.75 4.35 4.69 1wi0A6 LEU 39 HB2 -0.03 0.20 -0.20 -0.04 1.64 1.57 1wi0A6 LEU 39 HB3 0.03 0.07 -0.01 -0.04 1.64 1.68 1wi0A6 LEU 39 HG 0.12 0.02 -0.14 -0.04 1.64 1.60 1wi0A6 LEU 39 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1wi0A6 LEU 39 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 1wi0A6 LEU 40 H 0.13 0.13 0.15 -0.55 8.37 8.24 1wi0A6 LEU 40 HA 0.15 0.27 0.95 -0.75 4.35 4.96 1wi0A6 LEU 40 HB2 0.11 -0.07 0.09 -0.04 1.64 1.74 1wi0A6 LEU 40 HB3 0.13 -0.11 0.15 -0.04 1.64 1.77 1wi0A6 LEU 40 HG 0.09 0.06 -0.30 -0.04 1.64 1.45 1wi0A6 LEU 40 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 1wi0A6 LEU 40 HD23 0.09 0.03 -0.00 -0.04 0.89 0.96 1wi0A6 PHE 41 H 0.30 0.15 0.17 -0.55 8.34 8.41 1wi0A6 PHE 41 HA 0.26 0.14 0.36 -0.75 4.62 4.63 1wi0A6 PHE 41 HB2 0.12 -0.04 -0.04 -0.04 3.15 3.15 1wi0A6 PHE 41 HB3 0.10 -0.05 0.08 -0.04 3.06 3.15 1wi0A6 PHE 41 HD2 0.21 -0.06 -0.10 -0.04 7.28 7.29 1wi0A6 PHE 41 HE2 -0.30 0.06 -0.01 -0.04 7.38 7.09 1wi0A6 PHE 41 HZ -0.02 0.09 0.13 -0.04 7.32 7.48 1wi0A6 ARG 42 H 0.17 0.05 -0.10 -0.55 8.46 8.02 1wi0A6 ARG 42 HA -0.13 0.16 0.37 -0.75 4.34 3.98 1wi0A6 ARG 42 HB2 0.05 -0.03 0.03 -0.04 1.90 1.91 1wi0A6 ARG 42 HB3 0.01 0.10 -0.01 -0.04 1.80 1.86 1wi0A6 ARG 42 HG2 0.16 -0.14 0.08 -0.04 1.67 1.73 1wi0A6 ARG 42 HG3 0.08 0.08 0.03 -0.04 1.67 1.81 1wi0A6 ARG 42 HD2 0.03 0.06 0.02 -0.04 3.22 3.29 1wi0A6 ARG 42 HD3 0.19 -0.03 -0.04 -0.04 3.22 3.30 1wi0A6 ASP 43 H 0.08 0.01 -0.29 -0.55 8.40 7.64 1wi0A6 ASP 43 HA 0.01 0.09 0.27 -0.75 4.63 4.24 1wi0A6 ASP 43 HB2 0.18 0.02 0.16 -0.04 2.71 3.03 1wi0A6 ASP 43 HB3 0.41 0.08 -0.08 -0.04 2.70 3.08 1wi0A6 VAL 44 H 0.07 0.32 -0.36 -0.55 8.24 7.72 1wi0A6 VAL 44 HA -0.05 0.03 0.35 -0.75 4.13 3.71 1wi0A6 VAL 44 HB -0.18 0.21 0.14 -0.04 2.12 2.25 1wi0A6 VAL 44 HG13 -0.85 -0.01 -0.18 -0.04 0.97 -0.11 1wi0A6 VAL 44 HG23 0.12 0.01 -0.03 -0.04 0.95 1.01 1wi0A6 LEU 45 H -0.25 0.44 -0.03 -0.55 8.37 7.98 1wi0A6 LEU 45 HA -0.17 -0.02 0.34 -0.75 4.35 3.74 1wi0A6 LEU 45 HB2 -0.22 0.04 0.18 -0.04 1.64 1.59 1wi0A6 LEU 45 HB3 -0.14 -0.05 0.06 -0.04 1.64 1.48 1wi0A6 LEU 45 HG -0.22 -0.02 0.16 -0.04 1.64 1.52 1wi0A6 LEU 45 HD13 -0.01 -0.05 -0.34 -0.04 0.93 0.48 1wi0A6 LEU 45 HD23 -1.24 -0.02 0.00 -0.04 0.89 -0.41 1wi0A6 ASP 46 H -0.17 0.83 -0.27 -0.55 8.40 8.24 1wi0A6 ASP 46 HA -0.13 0.00 0.33 -0.75 4.63 4.07 1wi0A6 ASP 46 HB2 -0.13 0.05 0.13 -0.04 2.71 2.72 1wi0A6 ASP 46 HB3 -0.15 -0.02 -0.06 -0.04 2.70 2.43 1wi0A6 VAL 47 H -0.43 0.44 -0.32 -0.55 8.24 7.37 1wi0A6 VAL 47 HA -0.51 0.08 0.60 -0.75 4.13 3.55 1wi0A6 VAL 47 HB -1.15 0.10 0.25 -0.04 2.12 1.28 1wi0A6 VAL 47 HG13 -1.15 -0.03 -0.12 -0.04 0.97 -0.36 1wi0A6 VAL 47 HG23 -1.88 -0.03 -0.07 -0.04 0.95 -1.07 1wi0A6 ILE 48 H -0.34 0.76 0.17 -0.55 8.25 8.28 1wi0A6 ILE 48 HA -0.17 -0.02 0.33 -0.75 4.18 3.56 1wi0A6 ILE 48 HB -0.15 0.01 0.05 -0.04 1.89 1.76 1wi0A6 ILE 48 HG12 -0.10 -0.01 -0.04 -0.04 1.49 1.30 1wi0A6 ILE 48 HG13 -0.20 0.01 -0.03 -0.04 1.21 0.95 1wi0A6 ILE 48 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.65 1wi0A6 ILE 48 HD13 -0.12 -0.02 -0.20 -0.04 0.88 0.50 1wi0A6 GLY 49 H -0.16 0.57 -0.48 -0.55 8.43 7.81 1wi0A6 GLY 49 HA2 -0.07 0.08 0.18 -0.51 4.01 3.68 1wi0A6 GLY 49 HA3 -0.10 0.05 0.16 -0.51 4.01 3.61 1wi0A6 GLN 50 H -0.17 0.74 -0.45 -0.55 8.47 8.04 1wi0A6 GLN 50 HA -0.08 0.05 0.52 -0.75 4.36 4.09 1wi0A6 GLN 50 HB2 -0.18 0.05 0.07 -0.04 2.15 2.05 1wi0A6 GLN 50 HB3 -0.10 -0.09 0.05 -0.04 2.02 1.84 1wi0A6 GLN 50 HG2 -0.12 -0.05 -0.05 -0.04 2.40 2.14 1wi0A6 GLN 50 HG3 -0.20 0.08 0.15 -0.04 2.39 2.38 1wi0A6 GLN 50 HE21 -0.16 0.01 0.02 -0.04 6.97 6.80 1wi0A6 GLN 50 HE22 -0.08 -0.06 0.00 -0.04 7.69 7.51 1wi0A6 VAL 51 H -0.12 0.28 -0.12 -0.55 8.24 7.72 1wi0A6 VAL 51 HA -0.06 0.03 0.55 -0.75 4.13 3.90 1wi0A6 VAL 51 HB -0.08 0.05 0.14 -0.04 2.12 2.20 1wi0A6 VAL 51 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 1wi0A6 VAL 51 HG23 -0.11 -0.05 -0.11 -0.04 0.95 0.63 1wi0A6 LEU 52 H -0.06 0.85 -0.02 -0.55 8.37 8.59 1wi0A6 LEU 52 HA -0.02 0.13 0.93 -0.75 4.35 4.63 1wi0A6 LEU 52 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 1wi0A6 LEU 52 HB3 -0.01 0.08 0.23 -0.04 1.64 1.90 1wi0A6 LEU 52 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1wi0A6 LEU 52 HD13 -0.01 -0.06 -0.25 -0.04 0.93 0.57 1wi0A6 LEU 52 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1wi0A6 PRO 53 HA -0.04 0.20 0.54 -0.51 4.44 4.64 1wi0A6 PRO 53 HB2 -0.03 -0.07 -0.01 -0.04 2.28 2.13 1wi0A6 PRO 53 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 1wi0A6 PRO 53 HG2 -0.02 -0.06 0.00 -0.04 2.03 1.91 1wi0A6 PRO 53 HG3 -0.03 0.12 -0.00 -0.04 2.03 2.08 1wi0A6 PRO 53 HD2 -0.02 0.00 0.08 -0.04 3.68 3.70 1wi0A6 PRO 53 HD3 -0.04 0.29 -0.88 -0.04 3.65 2.98 1wi0A6 GLU 54 H -0.02 0.16 -0.20 -0.55 8.60 7.99 1wi0A6 GLU 54 HA -0.01 0.19 0.78 -0.75 4.29 4.49 1wi0A6 GLU 54 HB2 -0.00 0.02 0.00 -0.04 2.09 2.07 1wi0A6 GLU 54 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1wi0A6 GLU 54 HG2 -0.01 -0.04 -0.13 -0.04 2.34 2.12 1wi0A6 GLU 54 HG3 -0.01 0.06 0.03 -0.04 2.34 2.37 1wi0A6 ALA 55 H -0.01 0.30 -0.67 -0.55 8.40 7.47 1wi0A6 ALA 55 HA 0.00 0.03 0.66 -0.75 4.34 4.27 1wi0A6 ALA 55 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1wi0A6 THR 56 H 0.00 0.04 -0.02 -0.55 8.28 7.75 1wi0A6 THR 56 HA -0.01 0.12 0.32 -0.75 4.39 4.06 1wi0A6 THR 56 HB 0.00 0.01 0.07 -0.04 4.32 4.36 1wi0A6 THR 56 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1wi0A6 THR 57 H 0.01 0.04 0.07 -0.55 8.28 7.85 1wi0A6 THR 57 HA 0.05 0.22 0.12 -0.75 4.39 4.03 1wi0A6 THR 57 HB 0.00 -0.12 -0.09 -0.04 4.32 4.07 1wi0A6 THR 57 HG23 0.12 -0.01 -0.15 -0.04 1.22 1.13 1wi0A6 THR 58 H 0.01 0.10 0.11 -0.55 8.28 7.95 1wi0A6 THR 58 HA 0.01 -0.05 0.46 -0.75 4.39 4.05 1wi0A6 THR 58 HB 0.08 0.25 0.32 -0.04 4.32 4.93 1wi0A6 THR 58 HG23 0.11 -0.02 0.04 -0.04 1.22 1.30 1wi0A6 ALA 59 H 0.14 1.00 0.18 -0.55 8.40 9.17 1wi0A6 ALA 59 HA 0.37 0.18 1.00 -0.75 4.34 5.14 1wi0A6 ALA 59 HB3 0.09 -0.01 0.05 -0.04 1.41 1.50 1wi0A6 PHE 60 H -0.38 0.35 0.32 -0.55 8.34 8.08 1wi0A6 PHE 60 HA 0.13 0.25 0.93 -0.75 4.62 5.17 1wi0A6 PHE 60 HB2 0.14 -0.02 -0.03 -0.04 3.15 3.20 1wi0A6 PHE 60 HB3 0.09 0.03 -0.21 -0.04 3.06 2.93 1wi0A6 PHE 60 HD2 0.11 0.04 -0.36 -0.04 7.28 7.03 1wi0A6 PHE 60 HE2 -0.07 0.02 -0.06 -0.04 7.38 7.23 1wi0A6 PHE 60 HZ 0.38 -0.09 -0.05 -0.04 7.32 7.53 1wi0A6 GLU 61 H 0.37 0.45 0.38 -0.55 8.60 9.26 1wi0A6 GLU 61 HA 0.14 0.14 1.09 -0.75 4.29 4.90 1wi0A6 GLU 61 HB2 0.17 -0.06 0.07 -0.04 2.09 2.23 1wi0A6 GLU 61 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 1wi0A6 GLU 61 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 1wi0A6 GLU 61 HG3 0.06 -0.06 -0.15 -0.04 2.34 2.15 1wi0A6 TYR 62 H -0.00 0.22 0.08 -0.55 8.29 8.03 1wi0A6 TYR 62 HA 0.20 0.35 0.96 -0.75 4.56 5.32 1wi0A6 TYR 62 HB2 0.09 0.09 -0.06 -0.04 3.06 3.14 1wi0A6 TYR 62 HB3 0.18 -0.06 -0.23 -0.04 2.98 2.82 1wi0A6 TYR 62 HD2 -0.09 0.20 -0.26 -0.04 7.15 6.96 1wi0A6 TYR 62 HE2 -0.53 -0.01 -0.07 -0.04 6.85 6.20 1wi0A6 GLU 63 H 0.28 0.40 0.18 -0.55 8.60 8.91 1wi0A6 GLU 63 HA -0.08 -0.18 0.44 -0.75 4.29 3.71 1wi0A6 GLU 63 HB2 0.23 0.11 0.21 -0.04 2.09 2.60 1wi0A6 GLU 63 HB3 0.14 0.11 0.03 -0.04 1.99 2.23 1wi0A6 GLU 63 HG2 0.04 -0.13 0.05 -0.04 2.34 2.25 1wi0A6 GLU 63 HG3 0.22 0.08 0.05 -0.04 2.34 2.66 1wi0A6 ASP 64 H -0.21 -0.22 0.15 -0.55 8.40 7.58 1wi0A6 ASP 64 HA -1.20 0.33 0.81 -0.75 4.63 3.82 1wi0A6 ASP 64 HB2 -0.37 0.02 0.06 -0.04 2.71 2.38 1wi0A6 ASP 64 HB3 -0.12 -0.15 0.13 -0.04 2.70 2.51 1wi0A6 GLU 65 H 0.13 0.15 0.13 -0.55 8.60 8.47 1wi0A6 GLU 65 HA 0.29 0.18 0.43 -0.75 4.29 4.44 1wi0A6 GLU 65 HB2 0.17 -0.03 0.18 -0.04 2.09 2.36 1wi0A6 GLU 65 HB3 0.09 0.05 0.03 -0.04 1.99 2.12 1wi0A6 GLU 65 HG2 0.09 0.05 0.03 -0.04 2.34 2.48 1wi0A6 GLU 65 HG3 0.18 0.02 0.04 -0.04 2.34 2.53 1wi0A6 ASP 66 H 0.03 0.04 -0.04 -0.55 8.40 7.89 1wi0A6 ASP 66 HA 0.03 0.27 0.61 -0.75 4.63 4.79 1wi0A6 ASP 66 HB2 0.00 -0.08 0.08 -0.04 2.71 2.67 1wi0A6 ASP 66 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1wi0A6 GLY 67 H 0.03 0.34 -1.16 -0.55 8.43 7.09 1wi0A6 GLY 67 HA2 -0.01 -0.12 0.28 -0.51 4.01 3.64 1wi0A6 GLY 67 HA3 0.01 0.17 0.29 -0.51 4.01 3.97 1wi0A6 ASP 68 H -0.09 -0.11 -0.40 -0.55 8.40 7.25 1wi0A6 ASP 68 HA -0.07 0.24 0.41 -0.75 4.63 4.46 1wi0A6 ASP 68 HB2 -0.06 -0.04 -0.04 -0.04 2.71 2.52 1wi0A6 ASP 68 HB3 -0.12 -0.10 -0.13 -0.04 2.70 2.31 1wi0A6 ARG 69 H -0.15 -0.29 -0.59 -0.55 8.46 6.88 1wi0A6 ARG 69 HA -0.18 -0.07 -0.01 -0.75 4.34 3.33 1wi0A6 ARG 69 HB2 -0.14 0.17 -0.18 -0.04 1.90 1.71 1wi0A6 ARG 69 HB3 -0.15 0.02 -0.07 -0.04 1.80 1.56 1wi0A6 ARG 69 HG2 -0.09 -0.05 -0.18 -0.04 1.67 1.31 1wi0A6 ARG 69 HG3 -0.20 0.06 -0.12 -0.04 1.67 1.38 1wi0A6 ARG 69 HD2 -0.35 0.02 -0.16 -0.04 3.22 2.69 1wi0A6 ARG 69 HD3 0.16 -0.12 -0.14 -0.04 3.22 3.09 1wi0A6 ILE 70 H -0.64 0.50 0.09 -0.55 8.25 7.65 1wi0A6 ILE 70 HA -0.21 0.21 0.54 -0.75 4.18 3.96 1wi0A6 ILE 70 HB -0.75 -0.03 0.02 -0.04 1.89 1.09 1wi0A6 ILE 70 HG12 -1.39 0.22 0.04 -0.04 1.49 0.32 1wi0A6 ILE 70 HG13 -0.57 -0.00 -0.03 -0.04 1.21 0.57 1wi0A6 ILE 70 HG23 -0.05 0.02 0.06 -0.04 0.93 0.92 1wi0A6 ILE 70 HD13 -0.26 -0.02 -0.32 -0.04 0.88 0.24 1wi0A6 THR 71 H -0.08 0.18 0.14 -0.55 8.28 7.97 1wi0A6 THR 71 HA -0.04 0.28 0.93 -0.75 4.39 4.81 1wi0A6 THR 71 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 1wi0A6 THR 71 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.97 1wi0A6 VAL 72 H -0.22 0.96 0.32 -0.55 8.24 8.75 1wi0A6 VAL 72 HA -0.21 0.01 0.95 -0.75 4.13 4.13 1wi0A6 VAL 72 HB -1.25 0.08 0.18 -0.04 2.12 1.10 1wi0A6 VAL 72 HG13 -0.20 -0.03 -0.08 -0.04 0.97 0.62 1wi0A6 VAL 72 HG23 0.10 0.02 -0.22 -0.04 0.95 0.81 1wi0A6 ARG 73 H -0.28 0.12 0.22 -0.55 8.46 7.96 1wi0A6 ARG 73 HA -0.22 0.30 0.98 -0.75 4.34 4.64 1wi0A6 ARG 73 HB2 -0.15 -0.02 0.04 -0.04 1.90 1.73 1wi0A6 ARG 73 HB3 -0.11 0.02 0.10 -0.04 1.80 1.77 1wi0A6 ARG 73 HG2 -0.05 0.07 -0.18 -0.04 1.67 1.47 1wi0A6 ARG 73 HG3 -0.08 0.01 -0.21 -0.04 1.67 1.34 1wi0A6 ARG 73 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1wi0A6 ARG 73 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 1wi0A6 SER 74 H -0.54 0.05 0.19 -0.55 8.46 7.62 1wi0A6 SER 74 HA -0.58 0.28 0.75 -0.75 4.49 4.18 1wi0A6 SER 74 HB2 -0.20 0.11 -0.16 -0.04 3.95 3.66 1wi0A6 SER 74 HB3 -0.17 -0.17 0.04 -0.04 3.93 3.59 1wi0A6 ASP 75 H -0.12 0.26 0.20 -0.55 8.40 8.19 1wi0A6 ASP 75 HA 0.07 0.02 0.44 -0.75 4.63 4.40 1wi0A6 ASP 75 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 1wi0A6 ASP 75 HB3 0.06 0.10 0.12 -0.04 2.70 2.94 1wi0A6 GLU 76 H -0.06 0.08 -0.16 -0.55 8.60 7.92 1wi0A6 GLU 76 HA -0.00 0.12 0.35 -0.75 4.29 4.00 1wi0A6 GLU 76 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1wi0A6 GLU 76 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.95 1wi0A6 GLU 76 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.34 1wi0A6 GLU 76 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1wi0A6 GLU 77 H -0.10 0.04 -0.15 -0.55 8.60 7.84 1wi0A6 GLU 77 HA -0.01 0.09 0.38 -0.75 4.29 4.00 1wi0A6 GLU 77 HB2 -0.19 -0.10 0.29 -0.04 2.09 2.05 1wi0A6 GLU 77 HB3 -0.06 0.05 0.07 -0.04 1.99 2.01 1wi0A6 GLU 77 HG2 -0.11 -0.05 0.24 -0.04 2.34 2.37 1wi0A6 GLU 77 HG3 -0.04 0.11 0.15 -0.04 2.34 2.51 1wi0A6 MET 78 H -0.04 0.35 -0.22 -0.55 8.47 8.01 1wi0A6 MET 78 HA 0.14 -0.01 0.34 -0.75 4.52 4.23 1wi0A6 MET 78 HB2 0.12 0.01 0.26 -0.04 2.15 2.51 1wi0A6 MET 78 HB3 0.14 0.09 0.07 -0.04 2.03 2.28 1wi0A6 MET 78 HG2 0.58 -0.01 -0.02 -0.04 2.63 3.14 1wi0A6 MET 78 HG3 0.56 -0.14 -0.08 -0.04 2.56 2.85 1wi0A6 MET 78 HE3 0.18 0.02 -0.53 -0.04 2.10 1.72 1wi0A6 LYS 79 H 0.04 0.49 0.06 -0.55 8.42 8.47 1wi0A6 LYS 79 HA 0.04 0.04 0.36 -0.75 4.32 4.00 1wi0A6 LYS 79 HB2 0.03 0.08 0.17 -0.04 1.87 2.11 1wi0A6 LYS 79 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1wi0A6 LYS 79 HG2 0.05 -0.01 0.06 -0.04 1.46 1.52 1wi0A6 LYS 79 HG3 0.06 0.03 0.13 -0.04 1.46 1.63 1wi0A6 LYS 79 HD2 0.07 0.11 0.10 -0.04 1.69 1.93 1wi0A6 LYS 79 HD3 0.05 0.02 0.08 -0.04 1.68 1.79 1wi0A6 LYS 79 HE2 0.04 -0.06 0.00 -0.04 2.99 2.93 1wi0A6 LYS 79 HE3 0.04 0.02 0.03 -0.04 2.99 3.05 1wi0A6 ALA 80 H 0.01 0.30 -0.76 -0.55 8.40 7.40 1wi0A6 ALA 80 HA 0.03 0.02 0.49 -0.75 4.34 4.12 1wi0A6 ALA 80 HB3 0.05 -0.01 0.14 -0.04 1.41 1.56 1wi0A6 MET 81 H -0.09 0.59 0.23 -0.55 8.47 8.65 1wi0A6 MET 81 HA -1.34 -0.01 0.36 -0.75 4.52 2.78 1wi0A6 MET 81 HB2 -0.45 -0.06 0.05 -0.04 2.15 1.65 1wi0A6 MET 81 HB3 -0.14 0.12 0.17 -0.04 2.03 2.13 1wi0A6 MET 81 HG2 -0.34 -0.00 -0.40 -0.04 2.63 1.85 1wi0A6 MET 81 HG3 -1.06 -0.02 -0.05 -0.04 2.56 1.40 1wi0A6 MET 81 HE3 0.11 -0.01 -0.12 -0.04 2.10 2.04 1wi0A6 LEU 82 H -0.15 0.64 -0.26 -0.55 8.37 8.05 1wi0A6 LEU 82 HA -0.47 -0.01 0.50 -0.75 4.35 3.62 1wi0A6 LEU 82 HB2 -0.06 0.10 0.02 -0.04 1.64 1.66 1wi0A6 LEU 82 HB3 -0.21 -0.02 -0.02 -0.04 1.64 1.35 1wi0A6 LEU 82 HG -0.15 -0.09 -0.10 -0.04 1.64 1.26 1wi0A6 LEU 82 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.79 1wi0A6 LEU 82 HD23 -0.21 0.03 -0.03 -0.04 0.89 0.64 1wi0A6 SER 83 H -0.06 0.42 -0.28 -0.55 8.46 7.99 1wi0A6 SER 83 HA 0.08 -0.00 0.43 -0.75 4.49 4.24 1wi0A6 SER 83 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 1wi0A6 SER 83 HB3 0.04 0.13 0.32 -0.04 3.93 4.37 1wi0A6 TYR 84 H 0.01 0.30 -0.60 -0.55 8.29 7.45 1wi0A6 TYR 84 HA 0.02 0.12 0.70 -0.75 4.56 4.64 1wi0A6 TYR 84 HB2 0.09 -0.04 0.04 -0.04 3.06 3.10 1wi0A6 TYR 84 HB3 -0.17 0.27 0.21 -0.04 2.98 3.24 1wi0A6 TYR 84 HD2 0.09 0.00 -0.01 -0.04 7.15 7.19 1wi0A6 TYR 84 HE2 0.15 -0.04 -0.17 -0.04 6.85 6.75 1wi0A6 TYR 85 H 0.08 0.53 0.14 -0.55 8.29 8.49 1wi0A6 TYR 85 HA -0.24 0.06 0.41 -0.75 4.56 4.03 1wi0A6 TYR 85 HB2 -0.19 0.10 0.19 -0.04 3.06 3.13 1wi0A6 TYR 85 HB3 -0.68 0.05 0.19 -0.04 2.98 2.50 1wi0A6 TYR 85 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1wi0A6 TYR 85 HE2 0.04 0.03 -0.15 -0.04 6.85 6.73 1wi0A6 TYR 86 H -0.26 0.55 -0.16 -0.55 8.29 7.86 1wi0A6 TYR 86 HA -0.09 0.03 0.47 -0.75 4.56 4.22 1wi0A6 TYR 86 HB2 0.01 0.09 -0.01 -0.04 3.06 3.11 1wi0A6 TYR 86 HB3 -0.01 -0.02 0.00 -0.04 2.98 2.91 1wi0A6 TYR 86 HD2 0.09 -0.03 -0.12 -0.04 7.15 7.05 1wi0A6 TYR 86 HE2 0.08 -0.02 -0.14 -0.04 6.85 6.73 1wi0A6 SER 87 H -0.03 0.15 -0.59 -0.55 8.46 7.44 1wi0A6 SER 87 HA -0.00 0.05 0.46 -0.75 4.49 4.24 1wi0A6 SER 87 HB2 0.02 0.15 0.23 -0.04 3.95 4.31 1wi0A6 SER 87 HB3 -0.05 0.00 0.32 -0.04 3.93 4.17 1wi0A6 THR 88 H -0.29 0.52 -0.20 -0.55 8.28 7.75 1wi0A6 THR 88 HA -0.17 0.13 0.80 -0.75 4.39 4.40 1wi0A6 THR 88 HB -0.76 0.06 0.02 -0.04 4.32 3.60 1wi0A6 THR 88 HG23 -0.42 0.01 -0.04 -0.04 1.22 0.73 1wi0A6 VAL 89 H -0.31 1.00 0.23 -0.55 8.24 8.61 1wi0A6 VAL 89 HA -0.24 -0.01 0.43 -0.75 4.13 3.56 1wi0A6 VAL 89 HB -0.19 0.01 0.25 -0.04 2.12 2.15 1wi0A6 VAL 89 HG13 -0.13 -0.02 -0.10 -0.04 0.97 0.69 1wi0A6 VAL 89 HG23 -1.01 -0.07 0.08 -0.04 0.95 -0.09 1wi0A6 MET 90 H -0.08 0.43 -0.33 -0.55 8.47 7.95 1wi0A6 MET 90 HA -0.06 0.02 0.35 -0.75 4.52 4.09 1wi0A6 MET 90 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.09 1wi0A6 MET 90 HB3 -0.03 0.18 0.14 -0.04 2.03 2.27 1wi0A6 MET 90 HG2 -0.05 0.09 -0.22 -0.04 2.63 2.40 1wi0A6 MET 90 HG3 -0.04 -0.04 -0.41 -0.04 2.56 2.02 1wi0A6 MET 90 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 1wi0A6 GLU 91 H -0.09 0.36 -0.66 -0.55 8.60 7.66 1wi0A6 GLU 91 HA -0.04 0.06 0.63 -0.75 4.29 4.19 1wi0A6 GLU 91 HB2 -0.08 0.17 0.24 -0.04 2.09 2.39 1wi0A6 GLU 91 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.87 1wi0A6 GLU 91 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1wi0A6 GLU 91 HG3 -0.04 0.00 0.10 -0.04 2.34 2.36 1wi0A6 GLN 92 H -0.09 0.50 -0.02 -0.55 8.47 8.31 1wi0A6 GLN 92 HA -0.04 -0.03 0.38 -0.75 4.36 3.91 1wi0A6 GLN 92 HB2 -0.10 0.08 0.11 -0.04 2.15 2.19 1wi0A6 GLN 92 HB3 -0.06 0.15 -0.16 -0.04 2.02 1.91 1wi0A6 GLN 92 HG2 -0.06 -0.06 -0.03 -0.04 2.40 2.21 1wi0A6 GLN 92 HG3 -0.11 -0.03 -0.10 -0.04 2.39 2.12 1wi0A6 GLN 92 HE21 -0.11 -0.06 -0.01 -0.04 6.97 6.75 1wi0A6 GLN 92 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.60 1wi0A6 GLN 93 H -0.05 0.15 -0.72 -0.55 8.47 7.29 1wi0A6 GLN 93 HA -0.03 0.23 0.61 -0.75 4.36 4.41 1wi0A6 GLN 93 HB2 -0.04 0.12 0.05 -0.04 2.15 2.25 1wi0A6 GLN 93 HB3 -0.03 -0.05 -0.00 -0.04 2.02 1.90 1wi0A6 GLN 93 HG2 -0.05 0.01 -0.14 -0.04 2.40 2.18 1wi0A6 GLN 93 HG3 -0.06 0.08 -0.04 -0.04 2.39 2.33 1wi0A6 GLN 93 HE21 -0.05 -0.01 -0.07 -0.04 6.97 6.80 1wi0A6 GLN 93 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.53 1wi0A6 VAL 94 H -0.03 0.19 -0.12 -0.55 8.24 7.72 1wi0A6 VAL 94 HA -0.02 0.06 0.47 -0.75 4.13 3.89 1wi0A6 VAL 94 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 1wi0A6 VAL 94 HG13 -0.03 -0.04 0.15 -0.04 0.97 1.01 1wi0A6 VAL 94 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1wi0A6 ASN 95 H -0.03 0.42 -0.21 -0.55 8.53 8.17 1wi0A6 ASN 95 HA -0.01 0.01 0.42 -0.75 4.76 4.43 1wi0A6 ASN 95 HB2 -0.02 0.16 0.14 -0.04 2.88 3.12 1wi0A6 ASN 95 HB3 -0.02 -0.11 0.03 -0.04 2.79 2.66 1wi0A6 ASN 95 HD21 -0.02 0.09 0.01 -0.04 7.03 7.07 1wi0A6 ASN 95 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1wi0A6 GLY 96 H -0.02 0.37 -0.18 -0.55 8.43 8.05 1wi0A6 GLY 96 HA2 -0.01 0.07 0.27 -0.51 4.01 3.82 1wi0A6 GLY 96 HA3 -0.01 -0.01 0.49 -0.51 4.01 3.97 1wi0A6 GLN 97 H -0.01 0.00 0.06 -0.55 8.47 7.97 1wi0A6 GLN 97 HA -0.01 -0.04 0.35 -0.75 4.36 3.90 1wi0A6 GLN 97 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1wi0A6 GLN 97 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 1wi0A6 GLN 97 HG2 -0.02 -0.13 0.10 -0.04 2.40 2.31 1wi0A6 GLN 97 HG3 -0.02 0.13 -0.08 -0.04 2.39 2.39 1wi0A6 GLN 97 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1wi0A6 GLN 97 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1wi0A6 LEU 98 H -0.01 -0.02 0.18 -0.55 8.37 7.97 1wi0A6 LEU 98 HA -0.02 0.17 0.58 -0.75 4.35 4.32 1wi0A6 LEU 98 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1wi0A6 LEU 98 HB3 -0.01 0.00 0.14 -0.04 1.64 1.73 1wi0A6 LEU 98 HG -0.00 -0.05 0.12 -0.04 1.64 1.67 1wi0A6 LEU 98 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1wi0A6 LEU 98 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1wi0A6 ILE 99 H -0.03 0.05 0.14 -0.55 8.25 7.86 1wi0A6 ILE 99 HA -0.07 0.12 0.53 -0.75 4.18 4.00 1wi0A6 ILE 99 HB -0.03 -0.03 0.04 -0.04 1.89 1.82 1wi0A6 ILE 99 HG12 -0.04 -0.01 0.03 -0.04 1.49 1.43 1wi0A6 ILE 99 HG13 -0.06 -0.03 -0.01 -0.04 1.21 1.07 1wi0A6 ILE 99 HG23 -0.14 -0.01 0.04 -0.04 0.93 0.78 1wi0A6 ILE 99 HD13 -0.09 0.04 -0.10 -0.04 0.88 0.68 1wi0A6 GLU 100 H -0.09 0.13 0.18 -0.55 8.60 8.28 1wi0A6 GLU 100 HA 0.03 0.25 0.98 -0.75 4.29 4.79 1wi0A6 GLU 100 HB2 0.03 -0.06 0.05 -0.04 2.09 2.06 1wi0A6 GLU 100 HB3 0.06 0.07 0.08 -0.04 1.99 2.16 1wi0A6 GLU 100 HG2 -0.00 0.04 -0.42 -0.04 2.34 1.92 1wi0A6 GLU 100 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 1wi0A6 PRO 101 HA 0.21 0.10 0.60 -0.51 4.44 4.84 1wi0A6 PRO 101 HB2 0.03 -0.02 -0.14 -0.04 2.28 2.10 1wi0A6 PRO 101 HB3 0.05 0.00 -0.02 -0.04 2.02 2.00 1wi0A6 PRO 101 HG2 0.04 0.04 0.01 -0.04 2.03 2.08 1wi0A6 PRO 101 HG3 0.04 0.05 0.01 -0.04 2.03 2.08 1wi0A6 PRO 101 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 1wi0A6 PRO 101 HD3 0.05 0.20 0.20 -0.04 3.65 4.06 1wi0A6 LEU 102 H -0.09 0.60 0.35 -0.55 8.37 8.69 1wi0A6 LEU 102 HA 0.17 0.08 0.43 -0.75 4.35 4.28 1wi0A6 LEU 102 HB2 -1.08 0.00 0.13 -0.04 1.64 0.65 1wi0A6 LEU 102 HB3 -0.32 -0.10 0.23 -0.04 1.64 1.42 1wi0A6 LEU 102 HG -0.10 -0.03 -0.13 -0.04 1.64 1.34 1wi0A6 LEU 102 HD13 0.09 0.01 -0.06 -0.04 0.93 0.92 1wi0A6 LEU 102 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.39 1wi0A6 GLN 103 H 0.11 0.35 0.41 -0.55 8.47 8.79 1wi0A6 GLN 103 HA -0.12 0.19 0.50 -0.75 4.36 4.17 1wi0A6 GLN 103 HB2 0.02 0.07 0.19 -0.04 2.15 2.39 1wi0A6 GLN 103 HB3 0.04 -0.12 0.28 -0.04 2.02 2.18 1wi0A6 GLN 103 HG2 -0.47 -0.05 -0.06 -0.04 2.40 1.78 1wi0A6 GLN 103 HG3 -0.26 0.11 0.02 -0.04 2.39 2.22 1wi0A6 GLN 103 HE21 0.20 0.01 -0.02 -0.04 6.97 7.13 1wi0A6 GLN 103 HE22 0.14 -0.02 -0.00 -0.04 7.69 7.78 1wi0A6 ILE 104 H -0.18 0.43 0.41 -0.55 8.25 8.36 1wi0A6 ILE 104 HA -0.01 0.29 1.02 -0.75 4.18 4.72 1wi0A6 ILE 104 HB 0.08 -0.07 -0.02 -0.04 1.89 1.85 1wi0A6 ILE 104 HG12 -0.08 0.10 -0.12 -0.04 1.49 1.35 1wi0A6 ILE 104 HG13 -0.10 -0.06 -0.16 -0.04 1.21 0.86 1wi0A6 ILE 104 HG23 0.06 -0.05 -0.25 -0.04 0.93 0.64 1wi0A6 ILE 104 HD13 -0.17 -0.02 -0.17 -0.04 0.88 0.48 1wi0A6 PHE 105 H 0.31 0.38 0.34 -0.55 8.34 8.81 1wi0A6 PHE 105 HA 0.07 0.26 1.07 -0.75 4.62 5.26 1wi0A6 PHE 105 HB2 0.08 -0.15 0.18 -0.04 3.15 3.22 1wi0A6 PHE 105 HB3 0.06 0.10 -0.00 -0.04 3.06 3.17 1wi0A6 PHE 105 HD2 0.06 0.09 -0.07 -0.04 7.28 7.31 1wi0A6 PHE 105 HE2 0.04 -0.07 -0.04 -0.04 7.38 7.26 1wi0A6 PHE 105 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 1wi0A6 PRO 106 HA 0.17 0.04 0.60 -0.51 4.44 4.74 1wi0A6 PRO 106 HB2 0.05 0.17 0.05 -0.04 2.28 2.51 1wi0A6 PRO 106 HB3 0.03 -0.07 0.02 -0.04 2.02 1.97 1wi0A6 PRO 106 HG2 0.05 0.10 0.13 -0.04 2.03 2.27 1wi0A6 PRO 106 HG3 0.02 -0.04 -0.01 -0.04 2.03 1.95 1wi0A6 PRO 106 HD2 0.14 0.25 0.28 -0.04 3.68 4.31 1wi0A6 PRO 106 HD3 0.04 0.00 0.20 -0.04 3.65 3.85 1wi0A6 ARG 107 H 0.18 0.48 0.42 -0.55 8.46 8.98 1wi0A6 ARG 107 HA 0.08 0.04 0.47 -0.75 4.34 4.18 1wi0A6 ARG 107 HB2 0.11 0.15 0.02 -0.04 1.90 2.14 1wi0A6 ARG 107 HB3 0.06 -0.02 0.05 -0.04 1.80 1.86 1wi0A6 ARG 107 HG2 0.06 0.03 -0.07 -0.04 1.67 1.65 1wi0A6 ARG 107 HG3 0.09 -0.07 -0.11 -0.04 1.67 1.54 1wi0A6 ARG 107 HD2 0.02 -0.06 -0.13 -0.04 3.22 3.01 1wi0A6 ARG 107 HD3 0.03 -0.01 -0.10 -0.04 3.22 3.10 1wi0A6 SER 108 H 0.06 0.32 0.23 -0.55 8.46 8.52 1wi0A6 SER 108 HA 0.04 0.09 0.12 -0.75 4.49 3.99 1wi0A6 SER 108 HB2 0.03 0.10 0.10 -0.04 3.95 4.15 1wi0A6 SER 108 HB3 0.03 -0.09 0.13 -0.04 3.93 3.96 1wi0A6 GLY 109 H 0.03 0.26 0.11 -0.55 8.43 8.29 1wi0A6 GLY 109 HA2 0.02 0.09 0.49 -0.51 4.01 4.09 1wi0A6 GLY 109 HA3 0.02 0.03 0.17 -0.51 4.01 3.73 1wi0A6 PRO 110 HA 0.01 0.06 0.56 -0.51 4.44 4.57 1wi0A6 PRO 110 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 1wi0A6 PRO 110 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1wi0A6 PRO 110 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 1wi0A6 PRO 110 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1wi0A6 PRO 110 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1wi0A6 PRO 110 HD3 0.01 0.15 0.15 -0.04 3.65 3.91 1wi0A6 SER 111 H 0.02 0.34 0.21 -0.55 8.46 8.49 1wi0A6 SER 111 HA 0.02 -0.03 0.37 -0.75 4.49 4.10 1wi0A6 SER 111 HB2 0.02 -0.10 0.04 -0.04 3.95 3.87 1wi0A6 SER 111 HB3 0.02 0.23 -0.09 -0.04 3.93 4.05 1wi0A6 SER 112 H 0.02 0.08 0.07 -0.55 8.46 8.09 1wi0A6 SER 112 HA 0.03 -0.06 0.42 -0.75 4.49 4.12 1wi0A6 SER 112 HB2 0.05 0.25 -0.13 -0.04 3.95 4.08 1wi0A6 SER 112 HB3 0.05 -0.03 0.07 -0.04 3.93 3.98 1wi0A6 GLY 113 H 0.02 0.09 0.03 -0.55 8.43 8.02 1wi0A6 GLY 113 HA2 0.01 0.25 0.52 -0.51 4.01 4.28 1wi0A6 GLY 113 HA3 0.01 0.07 0.10 -0.51 4.01 3.69