============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 7 0.840 -12.035 13.518 -1.721 -99.200 -91.000 TRP 8 1.040 -12.310 6.295 -1.175 -99.200 -91.000 TRP6 8 1.020 -12.512 5.030 0.806 -99.200 -91.000 HIS 19 0.900 -9.319 -15.229 -0.181 -99.200 -91.000 PHE 29 1.000 -0.492 -1.869 0.025 -99.200 -91.000 TRP 43 1.040 4.188 1.904 1.323 -99.200 -91.000 TRP6 43 1.020 5.872 3.537 1.580 -99.200 -91.000 PHE 50 1.000 7.557 -0.457 1.607 -99.200 -91.000 HIS 54 0.900 15.712 -3.080 0.722 -99.200 -91.000 TYR 59 0.840 12.565 1.220 -3.031 -99.200 -91.000 HIS 65 0.900 0.043 10.746 -6.888 -99.200 -91.000 TRP 66 1.040 -3.597 5.416 -10.068 -99.200 -91.000 TRP6 66 1.020 -3.638 4.774 -12.339 -99.200 -91.000 TYR 81 0.840 -0.278 -7.147 1.993 -99.200 -91.000 TYR 89 0.840 -9.055 20.198 4.812 -99.200 -91.000 HIS 94 0.900 -8.036 3.559 2.972 -99.200 -91.000 TYR 96 0.840 -5.794 -2.490 1.611 -99.200 -91.000 HIS 97 0.900 -10.494 -8.560 4.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvzA8 ASN 4 H 0.00 0.05 0.04 -0.55 8.53 8.08 1wvzA8 ASN 4 HA 0.00 -0.08 0.23 -0.75 4.76 4.16 1wvzA8 ASN 4 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 1wvzA8 ASN 4 HB3 0.00 0.01 0.02 -0.04 2.79 2.77 1wvzA8 ASN 4 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 1wvzA8 ASN 4 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 1wvzA8 ASN 5 H 0.00 0.11 0.10 -0.55 8.53 8.19 1wvzA8 ASN 5 HA -0.00 0.20 0.65 -0.75 4.76 4.86 1wvzA8 ASN 5 HB2 0.01 0.02 -0.03 -0.04 2.88 2.84 1wvzA8 ASN 5 HB3 -0.00 0.00 0.16 -0.04 2.79 2.91 1wvzA8 ASN 5 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 1wvzA8 ASN 5 HD22 0.01 0.04 -0.14 -0.04 7.74 7.60 1wvzA8 LYS 6 H -0.01 0.21 0.15 -0.55 8.42 8.22 1wvzA8 LYS 6 HA -0.02 0.18 1.03 -0.75 4.32 4.75 1wvzA8 LYS 6 HB2 -0.02 -0.31 0.12 -0.04 1.87 1.62 1wvzA8 LYS 6 HB3 -0.03 0.22 0.12 -0.04 1.79 2.06 1wvzA8 LYS 6 HG2 -0.02 -0.02 0.19 -0.04 1.46 1.58 1wvzA8 LYS 6 HG3 -0.03 0.04 0.05 -0.04 1.46 1.49 1wvzA8 LYS 6 HD2 -0.02 0.07 -0.06 -0.04 1.69 1.64 1wvzA8 LYS 6 HD3 -0.01 -0.05 -0.37 -0.04 1.68 1.21 1wvzA8 LYS 6 HE2 -0.01 0.08 0.00 -0.04 2.99 3.02 1wvzA8 LYS 6 HE3 -0.02 -0.03 0.09 -0.04 2.99 2.99 1wvzA8 ARG 7 H -0.02 0.27 0.12 -0.55 8.46 8.27 1wvzA8 ARG 7 HA 0.07 0.07 0.80 -0.75 4.34 4.52 1wvzA8 ARG 7 HB2 0.03 -0.07 -0.08 -0.04 1.90 1.74 1wvzA8 ARG 7 HB3 0.04 0.12 -0.06 -0.04 1.80 1.86 1wvzA8 ARG 7 HG2 0.07 0.03 -0.05 -0.04 1.67 1.68 1wvzA8 ARG 7 HG3 0.15 0.02 0.09 -0.04 1.67 1.88 1wvzA8 ARG 7 HD2 0.08 0.10 -0.08 -0.04 3.22 3.28 1wvzA8 ARG 7 HD3 0.04 -0.21 -0.68 -0.04 3.22 2.32 1wvzA8 ALA 8 H 0.00 0.04 0.07 -0.55 8.40 7.97 1wvzA8 ALA 8 HA -0.12 0.09 0.27 -0.75 4.34 3.82 1wvzA8 ALA 8 HB3 -0.25 0.01 -0.05 -0.04 1.41 1.09 1wvzA8 PRO 9 HA 0.02 0.18 0.33 -0.51 4.44 4.46 1wvzA8 PRO 9 HB2 0.01 0.02 -0.43 -0.04 2.28 1.84 1wvzA8 PRO 9 HB3 -0.06 0.03 -0.16 -0.04 2.02 1.78 1wvzA8 PRO 9 HG2 -0.06 -0.00 -0.04 -0.04 2.03 1.88 1wvzA8 PRO 9 HG3 -0.08 0.02 -0.04 -0.04 2.03 1.88 1wvzA8 PRO 9 HD2 -0.16 0.08 0.06 -0.04 3.68 3.62 1wvzA8 PRO 9 HD3 -0.11 0.06 0.06 -0.04 3.65 3.62 1wvzA8 TYR 10 H 0.31 0.87 0.23 -0.55 8.29 9.14 1wvzA8 TYR 10 HA -0.15 0.03 0.58 -0.75 4.56 4.27 1wvzA8 TYR 10 HB2 0.08 0.01 0.17 -0.04 3.06 3.28 1wvzA8 TYR 10 HB3 0.17 0.02 0.01 -0.04 2.98 3.15 1wvzA8 TYR 10 HD2 0.02 0.08 0.08 -0.04 7.15 7.30 1wvzA8 TYR 10 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1wvzA8 TRP 11 H -0.26 0.13 0.15 -0.55 7.97 7.45 1wvzA8 TRP 11 HA 0.06 0.20 0.56 -0.75 4.62 4.68 1wvzA8 TRP 11 HB2 -0.03 0.03 -0.09 -0.04 3.23 3.09 1wvzA8 TRP 11 HB3 -0.06 0.04 0.09 -0.04 3.23 3.27 1wvzA8 TRP 11 HD1 0.10 -0.03 0.01 -0.04 7.22 7.26 1wvzA8 TRP 11 HE1 0.09 0.01 0.01 -0.04 10.20 10.26 1wvzA8 TRP 11 HE3 -0.40 0.02 0.02 -0.04 7.59 7.18 1wvzA8 TRP 11 HZ2 0.04 0.00 0.01 -0.04 7.44 7.46 1wvzA8 TRP 11 HZ3 -0.10 0.00 0.04 -0.04 7.13 7.03 1wvzA8 TRP 11 HH2 0.05 0.01 0.03 -0.04 7.19 7.24 1wvzA8 THR 12 H 0.24 0.32 0.14 -0.55 8.28 8.43 1wvzA8 THR 12 HA 0.16 0.20 0.80 -0.75 4.39 4.78 1wvzA8 THR 12 HB 0.22 0.00 0.04 -0.04 4.32 4.54 1wvzA8 THR 12 HG23 0.29 -0.01 -0.14 -0.04 1.22 1.32 1wvzA8 ASN 13 H 0.05 0.13 0.09 -0.55 8.53 8.26 1wvzA8 ASN 13 HA -0.06 0.16 0.84 -0.75 4.76 4.95 1wvzA8 ASN 13 HB2 -0.14 -0.01 0.06 -0.04 2.88 2.75 1wvzA8 ASN 13 HB3 -0.13 0.07 -0.06 -0.04 2.79 2.63 1wvzA8 ASN 13 HD21 -0.24 0.03 -0.05 -0.04 7.03 6.73 1wvzA8 ASN 13 HD22 -0.30 0.00 -0.05 -0.04 7.74 7.35 1wvzA8 THR 14 H -0.11 0.18 0.09 -0.55 8.28 7.90 1wvzA8 THR 14 HA -0.23 0.08 0.42 -0.75 4.39 3.91 1wvzA8 THR 14 HB -0.11 -0.05 0.03 -0.04 4.32 4.15 1wvzA8 THR 14 HG23 -0.19 0.01 0.04 -0.04 1.22 1.03 1wvzA8 GLU 15 H -0.12 0.22 0.23 -0.55 8.60 8.39 1wvzA8 GLU 15 HA -0.13 0.12 0.53 -0.75 4.29 4.06 1wvzA8 GLU 15 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 1wvzA8 GLU 15 HB3 -0.00 0.15 0.12 -0.04 1.99 2.22 1wvzA8 GLU 15 HG2 0.03 -0.13 0.13 -0.04 2.34 2.33 1wvzA8 GLU 15 HG3 0.32 0.08 0.03 -0.04 2.34 2.74 1wvzA8 LYS 16 H -0.06 0.07 -0.15 -0.55 8.42 7.72 1wvzA8 LYS 16 HA 0.06 0.12 0.49 -0.75 4.32 4.24 1wvzA8 LYS 16 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 1wvzA8 LYS 16 HB3 -0.05 0.00 0.01 -0.04 1.79 1.72 1wvzA8 LYS 16 HG2 0.05 0.04 0.21 -0.04 1.46 1.71 1wvzA8 LYS 16 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 1wvzA8 LYS 16 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1wvzA8 LYS 16 HD3 -0.01 0.03 -0.15 -0.04 1.68 1.51 1wvzA8 LYS 16 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1wvzA8 LYS 16 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1wvzA8 MET 17 H -0.05 0.16 -0.73 -0.55 8.47 7.30 1wvzA8 MET 17 HA -0.01 0.26 0.82 -0.75 4.52 4.83 1wvzA8 MET 17 HB2 -0.06 0.02 0.03 -0.04 2.15 2.11 1wvzA8 MET 17 HB3 -0.03 0.03 0.15 -0.04 2.03 2.13 1wvzA8 MET 17 HG2 -0.02 0.13 -0.46 -0.04 2.63 2.23 1wvzA8 MET 17 HG3 -0.05 -0.10 -0.16 -0.04 2.56 2.20 1wvzA8 MET 17 HE3 -0.04 -0.00 0.01 -0.04 2.10 2.02 1wvzA8 GLU 18 H -0.05 0.11 -0.18 -0.55 8.60 7.93 1wvzA8 GLU 18 HA -0.06 0.17 0.60 -0.75 4.29 4.25 1wvzA8 GLU 18 HB2 -0.10 0.11 -0.20 -0.04 2.09 1.85 1wvzA8 GLU 18 HB3 -0.13 -0.03 -0.05 -0.04 1.99 1.74 1wvzA8 GLU 18 HG2 -0.16 -0.04 -0.21 -0.04 2.34 1.89 1wvzA8 GLU 18 HG3 -0.10 0.03 0.03 -0.04 2.34 2.26 1wvzA8 LYS 19 H -0.14 0.19 0.28 -0.55 8.42 8.20 1wvzA8 LYS 19 HA -0.10 0.27 0.95 -0.75 4.32 4.70 1wvzA8 LYS 19 HB2 -1.23 -0.01 -0.03 -0.04 1.87 0.56 1wvzA8 LYS 19 HB3 -0.64 0.01 0.14 -0.04 1.79 1.27 1wvzA8 LYS 19 HG2 -0.34 -0.08 0.31 -0.04 1.46 1.31 1wvzA8 LYS 19 HG3 -0.92 0.08 0.08 -0.04 1.46 0.66 1wvzA8 LYS 19 HD2 -0.37 -0.02 0.02 -0.04 1.69 1.28 1wvzA8 LYS 19 HD3 -0.23 -0.19 -0.19 -0.04 1.68 1.03 1wvzA8 LYS 19 HE2 -0.20 -0.06 -0.08 -0.04 2.99 2.61 1wvzA8 LYS 19 HE3 -0.24 0.01 -0.45 -0.04 2.99 2.27 1wvzA8 ARG 20 H 0.02 0.34 0.16 -0.55 8.46 8.43 1wvzA8 ARG 20 HA 0.18 -0.04 0.44 -0.75 4.34 4.17 1wvzA8 ARG 20 HB2 0.33 -0.04 0.30 -0.04 1.90 2.46 1wvzA8 ARG 20 HB3 0.19 0.02 0.23 -0.04 1.80 2.20 1wvzA8 ARG 20 HG2 0.09 0.00 0.26 -0.04 1.67 1.99 1wvzA8 ARG 20 HG3 0.12 0.04 0.06 -0.04 1.67 1.85 1wvzA8 ARG 20 HD2 0.30 -0.06 0.17 -0.04 3.22 3.59 1wvzA8 ARG 20 HD3 0.14 -0.13 0.21 -0.04 3.22 3.40 1wvzA8 LEU 21 H 0.06 0.71 -0.42 -0.55 8.37 8.18 1wvzA8 LEU 21 HA 0.01 0.08 0.86 -0.75 4.35 4.54 1wvzA8 LEU 21 HB2 0.00 0.09 0.01 -0.04 1.64 1.70 1wvzA8 LEU 21 HB3 -0.06 0.12 0.10 -0.04 1.64 1.75 1wvzA8 LEU 21 HG -0.01 -0.08 -0.34 -0.04 1.64 1.16 1wvzA8 LEU 21 HD13 -0.03 0.04 -0.02 -0.04 0.93 0.87 1wvzA8 LEU 21 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.72 1wvzA8 HIS 22 H 0.21 0.20 0.11 -0.55 8.41 8.39 1wvzA8 HIS 22 HA 0.01 -0.14 0.23 -0.75 4.63 3.97 1wvzA8 HIS 22 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.16 1wvzA8 HIS 22 HB3 0.04 0.03 -0.03 -0.04 3.20 3.19 1wvzA8 HIS 22 HD2 0.03 0.12 0.14 -0.04 6.97 7.22 1wvzA8 HIS 22 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 1wvzA8 ALA 23 H -0.52 -0.03 -0.58 -0.55 8.40 6.72 1wvzA8 ALA 23 HA -0.11 0.10 0.64 -0.75 4.34 4.21 1wvzA8 ALA 23 HB3 -0.25 -0.02 0.06 -0.04 1.41 1.16 1wvzA8 VAL 24 H -0.03 0.44 0.36 -0.55 8.24 8.46 1wvzA8 VAL 24 HA -0.02 0.17 0.86 -0.75 4.13 4.39 1wvzA8 VAL 24 HB -0.01 -0.03 -0.25 -0.04 2.12 1.79 1wvzA8 VAL 24 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1wvzA8 VAL 24 HG23 -0.05 -0.03 -0.36 -0.04 0.95 0.47 1wvzA8 PRO 25 HA -0.00 0.10 0.56 -0.51 4.44 4.59 1wvzA8 PRO 25 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1wvzA8 PRO 25 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 1wvzA8 PRO 25 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 1wvzA8 PRO 25 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1wvzA8 PRO 25 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1wvzA8 PRO 25 HD3 -0.00 0.15 0.16 -0.04 3.65 3.91 1wvzA8 ALA 26 H 0.00 0.39 0.22 -0.55 8.40 8.47 1wvzA8 ALA 26 HA 0.01 0.05 0.49 -0.75 4.34 4.13 1wvzA8 ALA 26 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1wvzA8 ALA 27 H 0.01 0.22 0.26 -0.55 8.40 8.34 1wvzA8 ALA 27 HA 0.00 -0.06 0.41 -0.75 4.34 3.95 1wvzA8 ALA 27 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.32 1wvzA8 ASN 28 H 0.01 0.25 -0.26 -0.55 8.53 7.98 1wvzA8 ASN 28 HA -0.00 0.13 0.83 -0.75 4.76 4.97 1wvzA8 ASN 28 HB2 0.00 0.08 -0.28 -0.04 2.88 2.65 1wvzA8 ASN 28 HB3 0.01 0.12 -0.04 -0.04 2.79 2.83 1wvzA8 ASN 28 HD21 0.00 0.04 -0.18 -0.04 7.03 6.85 1wvzA8 ASN 28 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.59 1wvzA8 THR 29 H -0.00 0.10 0.11 -0.55 8.28 7.94 1wvzA8 THR 29 HA -0.01 -0.11 0.70 -0.75 4.39 4.22 1wvzA8 THR 29 HB -0.02 -0.04 0.00 -0.04 4.32 4.23 1wvzA8 THR 29 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 1wvzA8 VAL 30 H -0.00 0.47 0.39 -0.55 8.24 8.56 1wvzA8 VAL 30 HA 0.07 0.18 0.96 -0.75 4.13 4.58 1wvzA8 VAL 30 HB 0.07 -0.08 -0.02 -0.04 2.12 2.05 1wvzA8 VAL 30 HG13 0.31 0.00 -0.08 -0.04 0.97 1.16 1wvzA8 VAL 30 HG23 0.10 0.01 -0.15 -0.04 0.95 0.87 1wvzA8 LYS 31 H 0.09 0.21 0.17 -0.55 8.42 8.34 1wvzA8 LYS 31 HA 0.07 0.08 0.79 -0.75 4.32 4.51 1wvzA8 LYS 31 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 1wvzA8 LYS 31 HB3 0.05 0.04 0.19 -0.04 1.79 2.03 1wvzA8 LYS 31 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 1wvzA8 LYS 31 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.34 1wvzA8 LYS 31 HD2 0.04 0.04 0.07 -0.04 1.69 1.80 1wvzA8 LYS 31 HD3 0.00 -0.13 -0.42 -0.04 1.68 1.09 1wvzA8 LYS 31 HE2 -0.04 0.31 0.06 -0.04 2.99 3.27 1wvzA8 LYS 31 HE3 -0.07 -0.09 -0.08 -0.04 2.99 2.71 1wvzA8 PHE 32 H 0.17 0.52 0.35 -0.55 8.34 8.83 1wvzA8 PHE 32 HA 0.03 0.17 0.98 -0.75 4.62 5.05 1wvzA8 PHE 32 HB2 -0.05 0.00 -0.11 -0.04 3.15 2.95 1wvzA8 PHE 32 HB3 0.07 0.01 0.11 -0.04 3.06 3.20 1wvzA8 PHE 32 HD2 0.22 0.02 -0.07 -0.04 7.28 7.42 1wvzA8 PHE 32 HE2 0.47 -0.02 -0.14 -0.04 7.38 7.65 1wvzA8 PHE 32 HZ 0.42 -0.03 -0.29 -0.04 7.32 7.38 1wvzA8 ARG 33 H -0.31 0.23 0.12 -0.55 8.46 7.94 1wvzA8 ARG 33 HA -0.16 0.11 1.09 -0.75 4.34 4.63 1wvzA8 ARG 33 HB2 -0.24 -0.03 -0.04 -0.04 1.90 1.55 1wvzA8 ARG 33 HB3 -0.20 0.04 0.06 -0.04 1.80 1.66 1wvzA8 ARG 33 HG2 -0.12 0.10 -0.16 -0.04 1.67 1.45 1wvzA8 ARG 33 HG3 -0.14 0.02 -0.11 -0.04 1.67 1.40 1wvzA8 ARG 33 HD2 -0.07 0.02 -0.26 -0.04 3.22 2.87 1wvzA8 ARG 33 HD3 -0.02 -0.09 -0.73 -0.04 3.22 2.34 1wvzA8 CYS 34 H -0.10 0.53 0.12 -0.55 8.50 8.50 1wvzA8 CYS 34 HA -0.07 0.10 0.53 -0.75 4.58 4.39 1wvzA8 CYS 34 HB2 -0.03 -0.04 -0.12 -0.04 2.97 2.74 1wvzA8 CYS 34 HB3 0.06 -0.01 0.05 -0.04 2.97 3.03 1wvzA8 PRO 35 HA 0.36 0.10 0.51 -0.51 4.44 4.89 1wvzA8 PRO 35 HB2 0.13 -0.02 0.01 -0.04 2.28 2.35 1wvzA8 PRO 35 HB3 -0.32 0.03 0.13 -0.04 2.02 1.81 1wvzA8 PRO 35 HG2 -0.05 -0.18 0.17 -0.04 2.03 1.92 1wvzA8 PRO 35 HG3 -0.31 0.06 0.04 -0.04 2.03 1.79 1wvzA8 PRO 35 HD2 -0.05 0.14 0.06 -0.04 3.68 3.78 1wvzA8 PRO 35 HD3 -0.15 0.06 0.03 -0.04 3.65 3.56 1wvzA8 ALA 36 H 0.32 0.28 0.01 -0.55 8.40 8.46 1wvzA8 ALA 36 HA 0.24 0.00 0.41 -0.75 4.34 4.24 1wvzA8 ALA 36 HB3 0.09 0.04 -0.60 -0.04 1.41 0.90 1wvzA8 GLY 37 H 0.22 0.56 0.10 -0.55 8.43 8.76 1wvzA8 GLY 37 HA2 0.11 0.06 0.56 -0.51 4.01 4.23 1wvzA8 GLY 37 HA3 0.14 0.03 0.35 -0.51 4.01 4.02 1wvzA8 GLY 38 H 0.02 0.23 0.18 -0.55 8.43 8.31 1wvzA8 GLY 38 HA2 0.09 0.04 0.38 -0.51 4.01 4.01 1wvzA8 GLY 38 HA3 0.03 0.08 0.35 -0.51 4.01 3.95 1wvzA8 ASN 39 H -0.03 0.40 0.11 -0.55 8.53 8.47 1wvzA8 ASN 39 HA -0.02 0.14 0.61 -0.75 4.76 4.74 1wvzA8 ASN 39 HB2 -0.01 -0.03 0.22 -0.04 2.88 3.02 1wvzA8 ASN 39 HB3 -0.03 0.02 0.16 -0.04 2.79 2.90 1wvzA8 ASN 39 HD21 0.01 0.00 -0.16 -0.04 7.03 6.85 1wvzA8 ASN 39 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1wvzA8 PRO 40 HA -0.04 0.13 0.49 -0.51 4.44 4.51 1wvzA8 PRO 40 HB2 0.03 0.04 0.15 -0.04 2.28 2.45 1wvzA8 PRO 40 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1wvzA8 PRO 40 HG2 -0.00 0.09 0.00 -0.04 2.03 2.07 1wvzA8 PRO 40 HG3 0.00 -0.01 0.10 -0.04 2.03 2.08 1wvzA8 PRO 40 HD2 -0.01 0.23 0.27 -0.04 3.68 4.12 1wvzA8 PRO 40 HD3 -0.01 0.11 0.24 -0.04 3.65 3.95 1wvzA8 MET 41 H -0.06 -0.02 -0.63 -0.55 8.47 7.21 1wvzA8 MET 41 HA -0.01 0.27 0.86 -0.75 4.52 4.88 1wvzA8 MET 41 HB2 -0.02 0.13 -0.18 -0.04 2.15 2.04 1wvzA8 MET 41 HB3 -0.03 -0.23 0.20 -0.04 2.03 1.93 1wvzA8 MET 41 HG2 -0.01 0.07 -0.07 -0.04 2.63 2.58 1wvzA8 MET 41 HG3 -0.02 -0.08 -0.12 -0.04 2.56 2.31 1wvzA8 MET 41 HE3 0.00 0.04 -0.12 -0.04 2.10 1.98 1wvzA8 PRO 42 HA -0.08 0.07 0.65 -0.51 4.44 4.57 1wvzA8 PRO 42 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.14 1wvzA8 PRO 42 HB3 -0.18 0.06 -0.03 -0.04 2.02 1.83 1wvzA8 PRO 42 HG2 0.13 0.05 -0.01 -0.04 2.03 2.16 1wvzA8 PRO 42 HG3 -0.60 0.06 -0.06 -0.04 2.03 1.39 1wvzA8 PRO 42 HD2 0.04 0.10 0.06 -0.04 3.68 3.84 1wvzA8 PRO 42 HD3 -0.09 0.15 -0.65 -0.04 3.65 3.01 1wvzA8 THR 43 H -0.08 0.39 0.21 -0.55 8.28 8.25 1wvzA8 THR 43 HA -0.09 0.15 0.88 -0.75 4.39 4.58 1wvzA8 THR 43 HB -0.10 0.01 0.23 -0.04 4.32 4.41 1wvzA8 THR 43 HG23 -0.11 -0.01 -0.08 -0.04 1.22 0.98 1wvzA8 MET 44 H -0.20 0.27 0.15 -0.55 8.47 8.14 1wvzA8 MET 44 HA -0.25 0.17 1.10 -0.75 4.52 4.79 1wvzA8 MET 44 HB2 -0.29 0.01 -0.11 -0.04 2.15 1.72 1wvzA8 MET 44 HB3 -0.10 0.00 -0.11 -0.04 2.03 1.79 1wvzA8 MET 44 HG2 -0.01 0.09 0.01 -0.04 2.63 2.67 1wvzA8 MET 44 HG3 -0.33 -0.03 0.13 -0.04 2.56 2.28 1wvzA8 MET 44 HE3 0.30 -0.04 0.04 -0.04 2.10 2.35 1wvzA8 ARG 45 H -0.37 0.83 0.37 -0.55 8.46 8.73 1wvzA8 ARG 45 HA -0.94 0.14 0.96 -0.75 4.34 3.76 1wvzA8 ARG 45 HB2 -0.22 0.05 0.18 -0.04 1.90 1.86 1wvzA8 ARG 45 HB3 -0.20 -0.03 -0.00 -0.04 1.80 1.52 1wvzA8 ARG 45 HG2 -0.21 -0.02 -0.05 -0.04 1.67 1.35 1wvzA8 ARG 45 HG3 -0.30 -0.03 -0.32 -0.04 1.67 0.98 1wvzA8 ARG 45 HD2 -0.16 0.02 -0.09 -0.04 3.22 2.95 1wvzA8 ARG 45 HD3 -0.13 -0.03 -0.06 -0.04 3.22 2.96 1wvzA8 TRP 46 H -0.20 0.18 0.19 -0.55 7.97 7.60 1wvzA8 TRP 46 HA 0.07 0.22 1.03 -0.75 4.62 5.18 1wvzA8 TRP 46 HB2 -0.21 -0.06 0.22 -0.04 3.23 3.13 1wvzA8 TRP 46 HB3 0.17 0.03 0.02 -0.04 3.23 3.40 1wvzA8 TRP 46 HD1 0.46 0.01 -0.14 -0.04 7.22 7.51 1wvzA8 TRP 46 HE1 0.25 -0.00 -0.15 -0.04 10.20 10.25 1wvzA8 TRP 46 HE3 -0.71 0.02 0.23 -0.04 7.59 7.09 1wvzA8 TRP 46 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 1wvzA8 TRP 46 HZ3 -0.37 -0.08 0.12 -0.04 7.13 6.76 1wvzA8 TRP 46 HH2 -0.16 -0.03 0.04 -0.04 7.19 7.00 1wvzA8 LEU 47 H 0.12 0.55 0.32 -0.55 8.37 8.81 1wvzA8 LEU 47 HA 0.09 0.36 0.94 -0.75 4.35 4.99 1wvzA8 LEU 47 HB2 0.03 0.04 -0.01 -0.04 1.64 1.65 1wvzA8 LEU 47 HB3 0.04 -0.11 -0.14 -0.04 1.64 1.38 1wvzA8 LEU 47 HG 0.04 0.05 -0.23 -0.04 1.64 1.46 1wvzA8 LEU 47 HD13 -0.01 0.05 -0.35 -0.04 0.93 0.58 1wvzA8 LEU 47 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.68 1wvzA8 LYS 48 H 0.07 1.06 0.32 -0.55 8.42 9.32 1wvzA8 LYS 48 HA 0.14 0.21 1.21 -0.75 4.32 5.12 1wvzA8 LYS 48 HB2 0.14 0.03 0.06 -0.04 1.87 2.06 1wvzA8 LYS 48 HB3 0.12 0.02 0.08 -0.04 1.79 1.96 1wvzA8 LYS 48 HG2 -0.00 -0.06 -0.17 -0.04 1.46 1.18 1wvzA8 LYS 48 HG3 0.06 0.12 0.12 -0.04 1.46 1.72 1wvzA8 LYS 48 HD2 -0.00 -0.04 -0.13 -0.04 1.69 1.47 1wvzA8 LYS 48 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 1wvzA8 LYS 48 HE2 0.15 0.15 -0.09 -0.04 2.99 3.16 1wvzA8 LYS 48 HE3 -0.19 -0.01 -0.11 -0.04 2.99 2.64 1wvzA8 ASN 49 H 0.10 0.26 0.04 -0.55 8.53 8.38 1wvzA8 ASN 49 HA 0.05 0.02 0.28 -0.75 4.76 4.36 1wvzA8 ASN 49 HB2 0.07 -0.04 -0.04 -0.04 2.88 2.82 1wvzA8 ASN 49 HB3 0.06 0.13 0.03 -0.04 2.79 2.96 1wvzA8 ASN 49 HD21 0.03 0.03 0.10 -0.04 7.03 7.14 1wvzA8 ASN 49 HD22 0.03 -0.00 0.06 -0.04 7.74 7.78 1wvzA8 GLY 50 H 0.05 -0.00 -0.71 -0.55 8.43 7.21 1wvzA8 GLY 50 HA2 0.02 -0.03 0.19 -0.51 4.01 3.68 1wvzA8 GLY 50 HA3 0.03 0.22 0.80 -0.51 4.01 4.54 1wvzA8 LYS 51 H 0.05 0.81 -0.14 -0.55 8.42 8.59 1wvzA8 LYS 51 HA 0.04 0.11 0.81 -0.75 4.32 4.53 1wvzA8 LYS 51 HB2 0.04 0.07 0.08 -0.04 1.87 2.03 1wvzA8 LYS 51 HB3 0.06 -0.05 0.10 -0.04 1.79 1.85 1wvzA8 LYS 51 HG2 0.04 -0.02 0.10 -0.04 1.46 1.53 1wvzA8 LYS 51 HG3 0.03 -0.02 0.02 -0.04 1.46 1.44 1wvzA8 LYS 51 HD2 0.07 -0.08 -0.29 -0.04 1.69 1.35 1wvzA8 LYS 51 HD3 0.06 0.24 -0.05 -0.04 1.68 1.89 1wvzA8 LYS 51 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 1wvzA8 LYS 51 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1wvzA8 GLU 52 H 0.05 0.17 0.22 -0.55 8.60 8.50 1wvzA8 GLU 52 HA 0.12 0.41 1.09 -0.75 4.29 5.15 1wvzA8 GLU 52 HB2 0.05 -0.07 0.04 -0.04 2.09 2.06 1wvzA8 GLU 52 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 1wvzA8 GLU 52 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 1wvzA8 GLU 52 HG3 0.04 -0.05 -0.26 -0.04 2.34 2.03 1wvzA8 PHE 53 H 0.17 0.42 0.21 -0.55 8.34 8.59 1wvzA8 PHE 53 HA -0.01 0.19 0.92 -0.75 4.62 4.97 1wvzA8 PHE 53 HB2 -0.09 0.07 -0.07 -0.04 3.15 3.03 1wvzA8 PHE 53 HB3 -0.05 0.00 -0.15 -0.04 3.06 2.83 1wvzA8 PHE 53 HD2 -0.17 0.02 -0.21 -0.04 7.28 6.87 1wvzA8 PHE 53 HE2 -1.10 0.01 -0.07 -0.04 7.38 6.18 1wvzA8 PHE 53 HZ -1.34 0.02 -0.07 -0.04 7.32 5.89 1wvzA8 LYS 54 H 0.09 0.10 -0.22 -0.55 8.42 7.84 1wvzA8 LYS 54 HA -0.19 0.20 0.53 -0.75 4.32 4.10 1wvzA8 LYS 54 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 1wvzA8 LYS 54 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 1wvzA8 LYS 54 HG2 0.13 0.08 0.15 -0.04 1.46 1.77 1wvzA8 LYS 54 HG3 0.05 0.04 -0.40 -0.04 1.46 1.11 1wvzA8 LYS 54 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1wvzA8 LYS 54 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.58 1wvzA8 LYS 54 HE2 0.08 0.03 0.03 -0.04 2.99 3.09 1wvzA8 LYS 54 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1wvzA8 GLN 55 H 0.02 0.20 0.11 -0.55 8.47 8.25 1wvzA8 GLN 55 HA 0.06 0.11 0.40 -0.75 4.36 4.18 1wvzA8 GLN 55 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1wvzA8 GLN 55 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1wvzA8 GLN 55 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 1wvzA8 GLN 55 HG3 0.02 -0.00 0.09 -0.04 2.39 2.45 1wvzA8 GLN 55 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 1wvzA8 GLN 55 HE22 0.02 0.02 0.02 -0.04 7.69 7.70 1wvzA8 GLU 56 H 0.03 -0.10 -0.52 -0.55 8.60 7.46 1wvzA8 GLU 56 HA -0.10 0.20 0.71 -0.75 4.29 4.35 1wvzA8 GLU 56 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1wvzA8 GLU 56 HB3 0.02 -0.02 0.16 -0.04 1.99 2.11 1wvzA8 GLU 56 HG2 -0.08 0.13 0.09 -0.04 2.34 2.44 1wvzA8 GLU 56 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 1wvzA8 HIS 57 H 0.05 0.31 -0.58 -0.55 8.41 7.65 1wvzA8 HIS 57 HA 0.16 -0.03 0.24 -0.75 4.63 4.24 1wvzA8 HIS 57 HB2 0.24 -0.08 0.10 -0.04 3.26 3.48 1wvzA8 HIS 57 HB3 0.15 0.11 0.11 -0.04 3.20 3.52 1wvzA8 HIS 57 HD2 0.09 0.07 0.05 -0.04 6.97 7.14 1wvzA8 HIS 57 HE1 0.00 -0.07 -0.13 -0.04 7.75 7.51 1wvzA8 ARG 58 H -0.05 0.05 0.11 -0.55 8.46 8.02 1wvzA8 ARG 58 HA -0.05 0.12 0.65 -0.75 4.34 4.31 1wvzA8 ARG 58 HB2 -0.22 -0.14 0.02 -0.04 1.90 1.52 1wvzA8 ARG 58 HB3 -0.16 0.15 0.03 -0.04 1.80 1.78 1wvzA8 ARG 58 HG2 -0.29 0.08 -0.05 -0.04 1.67 1.36 1wvzA8 ARG 58 HG3 -0.89 -0.06 0.04 -0.04 1.67 0.71 1wvzA8 ARG 58 HD2 -0.92 -0.02 -0.07 -0.04 3.22 2.17 1wvzA8 ARG 58 HD3 -0.35 0.01 -0.18 -0.04 3.22 2.66 1wvzA8 ILE 59 H -0.01 0.09 0.24 -0.55 8.25 8.02 1wvzA8 ILE 59 HA 0.09 0.01 0.42 -0.75 4.18 3.94 1wvzA8 ILE 59 HB -0.00 -0.10 0.18 -0.04 1.89 1.92 1wvzA8 ILE 59 HG12 -0.02 -0.02 0.21 -0.04 1.49 1.62 1wvzA8 ILE 59 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.24 1wvzA8 ILE 59 HG23 0.01 0.01 -0.04 -0.04 0.93 0.88 1wvzA8 ILE 59 HD13 -0.02 0.03 0.01 -0.04 0.88 0.87 1wvzA8 GLY 60 H 0.03 0.13 0.17 -0.55 8.43 8.21 1wvzA8 GLY 60 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 1wvzA8 GLY 60 HA3 -0.03 0.19 0.85 -0.51 4.01 4.50 1wvzA8 GLY 61 H -0.05 0.35 -0.11 -0.55 8.43 8.08 1wvzA8 GLY 61 HA2 -0.24 -0.06 0.40 -0.51 4.01 3.60 1wvzA8 GLY 61 HA3 -0.15 0.24 0.92 -0.51 4.01 4.50 1wvzA8 TYR 62 H -0.43 0.10 0.18 -0.55 8.29 7.59 1wvzA8 TYR 62 HA -0.17 0.28 0.92 -0.75 4.56 4.84 1wvzA8 TYR 62 HB2 -0.15 0.05 0.04 -0.04 3.06 2.95 1wvzA8 TYR 62 HB3 -0.19 -0.10 0.10 -0.04 2.98 2.75 1wvzA8 TYR 62 HD2 -0.05 -0.02 -0.21 -0.04 7.15 6.83 1wvzA8 TYR 62 HE2 -0.03 0.01 0.00 -0.04 6.85 6.79 1wvzA8 LYS 63 H 0.06 0.50 0.31 -0.55 8.42 8.73 1wvzA8 LYS 63 HA 0.10 0.13 0.75 -0.75 4.32 4.54 1wvzA8 LYS 63 HB2 -0.01 0.08 -0.16 -0.04 1.87 1.73 1wvzA8 LYS 63 HB3 0.03 -0.08 -0.08 -0.04 1.79 1.62 1wvzA8 LYS 63 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.34 1wvzA8 LYS 63 HG3 0.00 0.00 0.13 -0.04 1.46 1.55 1wvzA8 LYS 63 HD2 -0.09 0.01 -0.34 -0.04 1.69 1.22 1wvzA8 LYS 63 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.47 1wvzA8 LYS 63 HE2 -0.13 0.07 0.11 -0.04 2.99 3.00 1wvzA8 LYS 63 HE3 -0.20 -0.03 -0.03 -0.04 2.99 2.69 1wvzA8 VAL 64 H 0.11 0.26 0.13 -0.55 8.24 8.20 1wvzA8 VAL 64 HA 0.15 0.14 1.04 -0.75 4.13 4.69 1wvzA8 VAL 64 HB 0.18 0.06 -0.20 -0.04 2.12 2.12 1wvzA8 VAL 64 HG13 0.24 0.05 -0.16 -0.04 0.97 1.06 1wvzA8 VAL 64 HG23 0.16 -0.01 -0.08 -0.04 0.95 0.99 1wvzA8 ARG 65 H 0.14 0.89 0.30 -0.55 8.46 9.24 1wvzA8 ARG 65 HA 0.09 0.05 0.53 -0.75 4.34 4.26 1wvzA8 ARG 65 HB2 0.16 0.06 0.10 -0.04 1.90 2.18 1wvzA8 ARG 65 HB3 0.26 -0.17 0.15 -0.04 1.80 1.99 1wvzA8 ARG 65 HG2 0.12 0.02 0.01 -0.04 1.67 1.78 1wvzA8 ARG 65 HG3 0.23 0.01 -0.03 -0.04 1.67 1.84 1wvzA8 ARG 65 HD2 0.31 0.01 -0.08 -0.04 3.22 3.42 1wvzA8 ARG 65 HD3 0.12 -0.03 -0.37 -0.04 3.22 2.89 1wvzA8 ASN 66 H 0.03 0.19 0.18 -0.55 8.53 8.38 1wvzA8 ASN 66 HA -0.03 0.04 0.41 -0.75 4.76 4.42 1wvzA8 ASN 66 HB2 -0.11 -0.02 -0.10 -0.04 2.88 2.61 1wvzA8 ASN 66 HB3 -0.19 0.02 0.14 -0.04 2.79 2.72 1wvzA8 ASN 66 HD21 -0.64 -0.11 0.03 -0.04 7.03 6.26 1wvzA8 ASN 66 HD22 -0.30 0.03 -0.03 -0.04 7.74 7.40 1wvzA8 GLN 67 H -0.10 0.45 0.36 -0.55 8.47 8.63 1wvzA8 GLN 67 HA 0.08 0.04 0.28 -0.75 4.36 4.00 1wvzA8 GLN 67 HB2 -0.07 0.01 -0.44 -0.04 2.15 1.60 1wvzA8 GLN 67 HB3 0.06 0.02 -0.08 -0.04 2.02 1.99 1wvzA8 GLN 67 HG2 0.12 -0.05 0.13 -0.04 2.40 2.56 1wvzA8 GLN 67 HG3 0.06 0.04 0.12 -0.04 2.39 2.58 1wvzA8 GLN 67 HE21 0.16 -0.02 0.03 -0.04 6.97 7.09 1wvzA8 GLN 67 HE22 0.11 0.03 0.03 -0.04 7.69 7.82 1wvzA8 HIS 68 H -0.46 0.10 0.14 -0.55 8.41 7.64 1wvzA8 HIS 68 HA 0.16 0.14 0.77 -0.75 4.63 4.95 1wvzA8 HIS 68 HB2 0.11 0.01 0.05 -0.04 3.26 3.39 1wvzA8 HIS 68 HB3 0.07 0.11 -0.04 -0.04 3.20 3.31 1wvzA8 HIS 68 HD2 -0.04 -0.04 0.10 -0.04 6.97 6.95 1wvzA8 HIS 68 HE1 -0.01 0.04 -0.00 -0.04 7.75 7.73 1wvzA8 TRP 69 H 0.29 0.21 -0.14 -0.55 7.97 7.78 1wvzA8 TRP 69 HA 0.06 -0.05 0.33 -0.75 4.62 4.21 1wvzA8 TRP 69 HB2 -0.00 0.12 -0.40 -0.04 3.23 2.90 1wvzA8 TRP 69 HB3 0.02 -0.06 0.07 -0.04 3.23 3.22 1wvzA8 TRP 69 HD1 0.09 -0.12 0.11 -0.04 7.22 7.27 1wvzA8 TRP 69 HE1 0.06 -0.04 -0.03 -0.04 10.20 10.15 1wvzA8 TRP 69 HE3 0.01 -0.03 -0.04 -0.04 7.59 7.48 1wvzA8 TRP 69 HZ2 0.03 -0.00 -0.03 -0.04 7.44 7.40 1wvzA8 TRP 69 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.06 1wvzA8 TRP 69 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 1wvzA8 SER 70 H 0.30 0.24 0.16 -0.55 8.46 8.61 1wvzA8 SER 70 HA 0.03 0.20 0.99 -0.75 4.49 4.96 1wvzA8 SER 70 HB2 0.06 -0.01 -0.10 -0.04 3.95 3.86 1wvzA8 SER 70 HB3 -0.04 0.08 0.02 -0.04 3.93 3.95 1wvzA8 LEU 71 H 0.11 0.71 0.34 -0.55 8.37 8.97 1wvzA8 LEU 71 HA 0.14 0.04 0.97 -0.75 4.35 4.74 1wvzA8 LEU 71 HB2 0.19 0.13 0.07 -0.04 1.64 1.99 1wvzA8 LEU 71 HB3 0.29 -0.05 -0.14 -0.04 1.64 1.69 1wvzA8 LEU 71 HG 0.34 0.22 0.19 -0.04 1.64 2.36 1wvzA8 LEU 71 HD13 0.28 -0.02 -0.19 -0.04 0.93 0.95 1wvzA8 LEU 71 HD23 0.66 -0.01 -0.20 -0.04 0.89 1.30 1wvzA8 ILE 72 H 0.07 0.51 0.23 -0.55 8.25 8.51 1wvzA8 ILE 72 HA 0.04 0.16 1.05 -0.75 4.18 4.67 1wvzA8 ILE 72 HB 0.03 -0.06 -0.05 -0.04 1.89 1.77 1wvzA8 ILE 72 HG12 -0.01 0.09 -0.28 -0.04 1.49 1.25 1wvzA8 ILE 72 HG13 0.01 -0.00 -0.10 -0.04 1.21 1.07 1wvzA8 ILE 72 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 1wvzA8 ILE 72 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1wvzA8 MET 73 H -0.02 0.61 0.34 -0.55 8.47 8.84 1wvzA8 MET 73 HA -0.16 0.20 0.95 -0.75 4.52 4.76 1wvzA8 MET 73 HB2 -0.34 -0.04 -0.07 -0.04 2.15 1.66 1wvzA8 MET 73 HB3 -0.40 -0.01 -0.10 -0.04 2.03 1.48 1wvzA8 MET 73 HG2 -0.17 -0.01 -0.09 -0.04 2.63 2.31 1wvzA8 MET 73 HG3 -0.08 0.34 0.17 -0.04 2.56 2.96 1wvzA8 MET 73 HE3 -0.79 0.01 -0.17 -0.04 2.10 1.11 1wvzA8 GLU 74 H -0.13 0.18 -0.02 -0.55 8.60 8.08 1wvzA8 GLU 74 HA -0.04 0.02 1.00 -0.75 4.29 4.52 1wvzA8 GLU 74 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.91 1wvzA8 GLU 74 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 1wvzA8 GLU 74 HG2 -0.02 0.02 0.07 -0.04 2.34 2.36 1wvzA8 GLU 74 HG3 -0.02 -0.08 -0.32 -0.04 2.34 1.87 1wvzA8 SER 75 H -0.02 0.33 0.04 -0.55 8.46 8.26 1wvzA8 SER 75 HA -0.03 0.09 0.94 -0.75 4.49 4.74 1wvzA8 SER 75 HB2 0.02 -0.08 -0.09 -0.04 3.95 3.75 1wvzA8 SER 75 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.83 1wvzA8 VAL 76 H -0.01 0.18 0.05 -0.55 8.24 7.92 1wvzA8 VAL 76 HA 0.00 0.12 0.63 -0.75 4.13 4.12 1wvzA8 VAL 76 HB 0.00 0.03 -0.00 -0.04 2.12 2.11 1wvzA8 VAL 76 HG13 -0.00 0.04 -0.14 -0.04 0.97 0.82 1wvzA8 VAL 76 HG23 -0.00 -0.01 0.06 -0.04 0.95 0.95 1wvzA8 VAL 77 H -0.00 0.04 0.10 -0.55 8.24 7.83 1wvzA8 VAL 77 HA 0.01 0.21 0.74 -0.75 4.13 4.34 1wvzA8 VAL 77 HB 0.00 0.05 0.08 -0.04 2.12 2.20 1wvzA8 VAL 77 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1wvzA8 VAL 77 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95 1wvzA8 PRO 78 HA 0.02 0.10 0.34 -0.51 4.44 4.39 1wvzA8 PRO 78 HB2 0.01 0.08 -0.09 -0.04 2.28 2.24 1wvzA8 PRO 78 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1wvzA8 PRO 78 HG2 -0.02 0.06 0.12 -0.04 2.03 2.14 1wvzA8 PRO 78 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1wvzA8 PRO 78 HD2 -0.00 -0.09 0.04 -0.04 3.68 3.58 1wvzA8 PRO 78 HD3 -0.00 0.11 0.23 -0.04 3.65 3.95 1wvzA8 SER 79 H 0.02 0.03 -1.07 -0.55 8.46 6.90 1wvzA8 SER 79 HA 0.06 0.09 0.18 -0.75 4.49 4.07 1wvzA8 SER 79 HB2 0.03 0.33 0.02 -0.04 3.95 4.28 1wvzA8 SER 79 HB3 0.02 0.00 -0.12 -0.04 3.93 3.79 1wvzA8 ASP 80 H 0.02 0.40 -0.59 -0.55 8.40 7.69 1wvzA8 ASP 80 HA 0.02 -0.00 0.30 -0.75 4.63 4.19 1wvzA8 ASP 80 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1wvzA8 ASP 80 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 1wvzA8 LYS 81 H 0.04 0.58 -0.47 -0.55 8.42 8.01 1wvzA8 LYS 81 HA 0.03 0.09 0.90 -0.75 4.32 4.58 1wvzA8 LYS 81 HB2 0.06 -0.09 -0.03 -0.04 1.87 1.77 1wvzA8 LYS 81 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 1wvzA8 LYS 81 HG2 0.05 -0.04 0.12 -0.04 1.46 1.55 1wvzA8 LYS 81 HG3 0.09 0.08 0.18 -0.04 1.46 1.77 1wvzA8 LYS 81 HD2 0.08 -0.01 -0.08 -0.04 1.69 1.65 1wvzA8 LYS 81 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1wvzA8 LYS 81 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 1wvzA8 LYS 81 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 1wvzA8 GLY 82 H 0.01 0.19 0.09 -0.55 8.43 8.17 1wvzA8 GLY 82 HA2 -0.14 0.14 0.60 -0.51 4.01 4.10 1wvzA8 GLY 82 HA3 -0.06 0.23 0.30 -0.51 4.01 3.97 1wvzA8 ASN 83 H 0.05 0.33 -0.51 -0.55 8.53 7.85 1wvzA8 ASN 83 HA 0.02 0.26 1.05 -0.75 4.76 5.33 1wvzA8 ASN 83 HB2 0.05 0.02 -0.04 -0.04 2.88 2.87 1wvzA8 ASN 83 HB3 0.08 -0.26 0.16 -0.04 2.79 2.72 1wvzA8 ASN 83 HD21 0.04 -0.14 -0.01 -0.04 7.03 6.88 1wvzA8 ASN 83 HD22 0.03 0.03 -0.03 -0.04 7.74 7.72 1wvzA8 TYR 84 H 0.13 0.50 0.26 -0.55 8.29 8.64 1wvzA8 TYR 84 HA 0.05 0.19 1.11 -0.75 4.56 5.16 1wvzA8 TYR 84 HB2 0.45 -0.00 0.10 -0.04 3.06 3.57 1wvzA8 TYR 84 HB3 0.52 0.01 -0.05 -0.04 2.98 3.42 1wvzA8 TYR 84 HD2 0.18 0.09 -0.33 -0.04 7.15 7.04 1wvzA8 TYR 84 HE2 0.05 0.08 -0.12 -0.04 6.85 6.81 1wvzA8 THR 85 H 0.14 0.69 0.44 -0.55 8.28 9.00 1wvzA8 THR 85 HA -0.07 0.34 1.20 -0.75 4.39 5.11 1wvzA8 THR 85 HB 0.04 0.02 0.13 -0.04 4.32 4.47 1wvzA8 THR 85 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 1wvzA8 CYS 86 H 0.00 0.91 0.36 -0.55 8.50 9.23 1wvzA8 CYS 86 HA 0.29 0.23 0.99 -0.75 4.58 5.34 1wvzA8 CYS 86 HB2 0.73 0.01 0.01 -0.04 2.97 3.68 1wvzA8 CYS 86 HB3 0.43 -0.08 0.19 -0.04 2.97 3.47 1wvzA8 VAL 87 H -0.04 0.53 0.24 -0.55 8.24 8.42 1wvzA8 VAL 87 HA -0.17 0.33 1.13 -0.75 4.13 4.67 1wvzA8 VAL 87 HB -0.13 -0.05 0.17 -0.04 2.12 2.07 1wvzA8 VAL 87 HG13 -0.12 -0.00 -0.17 -0.04 0.97 0.63 1wvzA8 VAL 87 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.68 1wvzA8 VAL 88 H -0.20 0.48 0.24 -0.55 8.24 8.22 1wvzA8 VAL 88 HA -0.16 0.27 1.29 -0.75 4.13 4.78 1wvzA8 VAL 88 HB -0.09 0.04 -0.06 -0.04 2.12 1.97 1wvzA8 VAL 88 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 1wvzA8 VAL 88 HG23 -0.09 -0.01 0.07 -0.04 0.95 0.87 1wvzA8 GLU 89 H -0.14 0.60 0.38 -0.55 8.60 8.88 1wvzA8 GLU 89 HA -0.11 0.10 1.10 -0.75 4.29 4.63 1wvzA8 GLU 89 HB2 -0.11 -0.02 0.02 -0.04 2.09 1.93 1wvzA8 GLU 89 HB3 -0.09 -0.01 -0.02 -0.04 1.99 1.83 1wvzA8 GLU 89 HG2 -0.08 0.01 -0.08 -0.04 2.34 2.16 1wvzA8 GLU 89 HG3 -0.08 -0.04 -0.06 -0.04 2.34 2.12 1wvzA8 ASN 90 H -0.07 0.57 0.35 -0.55 8.53 8.84 1wvzA8 ASN 90 HA -0.06 0.21 0.76 -0.75 4.76 4.91 1wvzA8 ASN 90 HB2 -0.02 -0.30 0.02 -0.04 2.88 2.54 1wvzA8 ASN 90 HB3 -0.07 0.15 -0.07 -0.04 2.79 2.76 1wvzA8 ASN 90 HD21 -0.15 0.01 -0.13 -0.04 7.03 6.72 1wvzA8 ASN 90 HD22 -0.12 0.03 -0.43 -0.04 7.74 7.19 1wvzA8 GLU 91 H -0.02 0.15 0.02 -0.55 8.60 8.21 1wvzA8 GLU 91 HA -0.05 0.13 0.46 -0.75 4.29 4.08 1wvzA8 GLU 91 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.15 1wvzA8 GLU 91 HB3 -0.01 0.27 0.15 -0.04 1.99 2.35 1wvzA8 GLU 91 HG2 -0.11 0.02 -0.07 -0.04 2.34 2.14 1wvzA8 GLU 91 HG3 -0.09 0.00 0.16 -0.04 2.34 2.38 1wvzA8 TYR 92 H 0.06 -0.08 -0.35 -0.55 8.29 7.37 1wvzA8 TYR 92 HA -0.04 0.25 0.87 -0.75 4.56 4.89 1wvzA8 TYR 92 HB2 -0.05 -0.12 0.08 -0.04 3.06 2.93 1wvzA8 TYR 92 HB3 -0.07 0.02 0.01 -0.04 2.98 2.90 1wvzA8 TYR 92 HD2 -0.03 -0.01 0.11 -0.04 7.15 7.19 1wvzA8 TYR 92 HE2 -0.01 -0.00 0.03 -0.04 6.85 6.83 1wvzA8 GLY 93 H 0.00 0.20 -0.20 -0.55 8.43 7.89 1wvzA8 GLY 93 HA2 -0.02 0.06 0.29 -0.51 4.01 3.82 1wvzA8 GLY 93 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 1wvzA8 SER 94 H -0.07 0.23 0.18 -0.55 8.46 8.25 1wvzA8 SER 94 HA -0.12 0.29 1.13 -0.75 4.49 5.03 1wvzA8 SER 94 HB2 -0.11 0.04 -0.06 -0.04 3.95 3.78 1wvzA8 SER 94 HB3 -0.08 -0.05 -0.06 -0.04 3.93 3.70 1wvzA8 ILE 95 H -0.19 0.70 0.29 -0.55 8.25 8.51 1wvzA8 ILE 95 HA -0.20 0.17 0.98 -0.75 4.18 4.37 1wvzA8 ILE 95 HB -0.42 0.01 -0.02 -0.04 1.89 1.42 1wvzA8 ILE 95 HG12 -0.22 -0.06 -0.36 -0.04 1.49 0.81 1wvzA8 ILE 95 HG13 -0.23 0.16 0.04 -0.04 1.21 1.14 1wvzA8 ILE 95 HG23 -0.26 -0.02 0.08 -0.04 0.93 0.69 1wvzA8 ILE 95 HD13 -0.39 -0.00 -0.07 -0.04 0.88 0.37 1wvzA8 ASN 96 H -0.27 0.19 0.21 -0.55 8.53 8.12 1wvzA8 ASN 96 HA -0.32 0.30 1.05 -0.75 4.76 5.03 1wvzA8 ASN 96 HB2 -0.11 -0.00 -0.06 -0.04 2.88 2.66 1wvzA8 ASN 96 HB3 -0.13 0.01 -0.14 -0.04 2.79 2.48 1wvzA8 ASN 96 HD21 -0.11 -0.03 0.03 -0.04 7.03 6.88 1wvzA8 ASN 96 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71 1wvzA8 HIS 97 H -0.17 0.38 0.21 -0.55 8.41 8.29 1wvzA8 HIS 97 HA -0.02 0.13 0.95 -0.75 4.63 4.94 1wvzA8 HIS 97 HB2 0.10 -0.04 0.15 -0.04 3.26 3.43 1wvzA8 HIS 97 HB3 0.16 -0.00 0.08 -0.04 3.20 3.40 1wvzA8 HIS 97 HD2 0.13 0.00 -0.06 -0.04 6.97 7.01 1wvzA8 HIS 97 HE1 -0.47 -0.02 -0.04 -0.04 7.75 7.17 1wvzA8 THR 98 H -0.11 0.17 0.21 -0.55 8.28 8.00 1wvzA8 THR 98 HA -0.38 0.39 1.18 -0.75 4.39 4.83 1wvzA8 THR 98 HB -0.13 -0.02 0.04 -0.04 4.32 4.17 1wvzA8 THR 98 HG23 -0.09 0.02 0.01 -0.04 1.22 1.13 1wvzA8 TYR 99 H -0.16 0.60 0.36 -0.55 8.29 8.54 1wvzA8 TYR 99 HA -0.18 0.09 0.87 -0.75 4.56 4.59 1wvzA8 TYR 99 HB2 0.20 0.02 -0.09 -0.04 3.06 3.15 1wvzA8 TYR 99 HB3 0.09 -0.03 -0.54 -0.04 2.98 2.46 1wvzA8 TYR 99 HD2 0.35 0.01 -0.16 -0.04 7.15 7.31 1wvzA8 TYR 99 HE2 0.32 -0.04 -0.14 -0.04 6.85 6.95 1wvzA8 HIS 100 H -0.14 0.12 0.13 -0.55 8.41 7.97 1wvzA8 HIS 100 HA 0.05 0.17 0.75 -0.75 4.63 4.84 1wvzA8 HIS 100 HB2 0.09 0.01 0.15 -0.04 3.26 3.47 1wvzA8 HIS 100 HB3 0.05 0.06 0.04 -0.04 3.20 3.30 1wvzA8 HIS 100 HD2 0.03 0.04 -0.04 -0.04 6.97 6.95 1wvzA8 HIS 100 HE1 0.06 0.00 0.04 -0.04 7.75 7.81 1wvzA8 LEU 101 H -0.02 0.48 0.27 -0.55 8.37 8.56 1wvzA8 LEU 101 HA -0.02 0.25 0.43 -0.75 4.35 4.25 1wvzA8 LEU 101 HB2 -0.53 -0.10 -0.17 -0.04 1.64 0.81 1wvzA8 LEU 101 HB3 -0.32 0.04 -0.14 -0.04 1.64 1.18 1wvzA8 LEU 101 HG -1.02 -0.04 -0.15 -0.04 1.64 0.39 1wvzA8 LEU 101 HD13 -0.01 0.06 -0.16 -0.04 0.93 0.78 1wvzA8 LEU 101 HD23 -0.01 -0.04 -0.44 -0.04 0.89 0.36 1wvzA8 ASP 102 H -0.01 0.36 0.14 -0.55 8.40 8.34 1wvzA8 ASP 102 HA 0.01 0.04 0.93 -0.75 4.63 4.85 1wvzA8 ASP 102 HB2 0.13 -0.17 0.04 -0.04 2.71 2.67 1wvzA8 ASP 102 HB3 0.07 -0.04 0.01 -0.04 2.70 2.69 1wvzA8 VAL 103 H 0.00 0.14 0.09 -0.55 8.24 7.92 1wvzA8 VAL 103 HA 0.00 0.15 0.55 -0.75 4.13 4.08 1wvzA8 VAL 103 HB 0.01 0.14 -0.06 -0.04 2.12 2.17 1wvzA8 VAL 103 HG13 0.01 -0.04 -0.02 -0.04 0.97 0.88 1wvzA8 VAL 103 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.73 1wvzA8 VAL 104 H 0.00 0.61 0.25 -0.55 8.24 8.56 1wvzA8 VAL 104 HA 0.01 0.21 0.73 -0.75 4.13 4.33 1wvzA8 VAL 104 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 1wvzA8 VAL 104 HG13 0.02 0.00 -0.29 -0.04 0.97 0.66 1wvzA8 VAL 104 HG23 0.00 0.01 0.09 -0.04 0.95 1.01