============================================================================= 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. HIS 14 0.900 7.696 -4.507 -10.155 -99.200 -91.000 TYR 17 0.840 18.828 -6.062 -15.484 -99.200 -91.000 PHE 20 1.000 5.549 -5.969 -23.121 -99.200 -91.000 TYR 21 0.840 9.846 -10.804 -16.354 -99.200 -91.000 TYR 29 0.840 6.989 -9.365 -6.492 -99.200 -91.000 TYR 35 0.840 10.149 -3.888 6.220 -99.200 -91.000 TRP 50 1.040 3.379 -10.929 -12.963 -99.200 -91.000 TRP6 50 1.020 5.643 -11.659 -13.232 -99.200 -91.000 HIS 63 0.900 19.863 -13.408 21.954 -99.200 -91.000 TYR 70 0.840 26.674 -22.806 24.849 -99.200 -91.000 PHE 75 1.000 24.221 -15.131 20.023 -99.200 -91.000 TYR 79 0.840 20.083 -13.957 16.779 -99.200 -91.000 TYR 81 0.840 15.561 -15.447 4.608 -99.200 -91.000 PHE 87 1.000 20.553 -23.707 19.218 -99.200 -91.000 TYR 91 0.840 30.925 -32.826 29.742 -99.200 -91.000 TYR 93 0.840 23.124 -32.535 30.790 -99.200 -91.000 TRP 109 1.040 16.752 -17.854 17.392 -99.200 -91.000 TRP6 109 1.020 18.538 -17.940 15.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvdA17 VAL 1 HA 0.01 -0.05 0.18 -0.75 4.13 3.52 1vvdA17 VAL 1 HB -0.01 0.01 0.03 -0.04 2.12 2.10 1vvdA17 VAL 1 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.83 1vvdA17 VAL 1 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.77 1vvdA17 LYS 2 H 0.03 0.18 0.10 -0.55 8.42 8.18 1vvdA17 LYS 2 HA 0.09 0.14 0.84 -0.75 4.32 4.64 1vvdA17 LYS 2 HB2 0.27 -0.11 0.09 -0.04 1.87 2.08 1vvdA17 LYS 2 HB3 0.09 0.12 -0.19 -0.04 1.79 1.76 1vvdA17 LYS 2 HG2 0.09 0.01 -0.09 -0.04 1.46 1.43 1vvdA17 LYS 2 HG3 0.16 -0.03 -0.09 -0.04 1.46 1.46 1vvdA17 LYS 2 HD2 0.06 0.06 -0.13 -0.04 1.69 1.64 1vvdA17 LYS 2 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 1vvdA17 LYS 2 HE2 0.07 0.01 -0.02 -0.04 2.99 3.00 1vvdA17 LYS 2 HE3 0.12 -0.03 -0.04 -0.04 2.99 3.00 1vvdA17 CYS 3 H 0.30 0.10 0.13 -0.55 8.50 8.48 1vvdA17 CYS 3 HA 0.11 0.17 0.65 -0.75 4.58 4.76 1vvdA17 CYS 3 HB2 0.00 0.22 -0.43 -0.04 2.97 2.72 1vvdA17 CYS 3 HB3 0.22 -0.34 0.06 -0.04 2.97 2.87 1vvdA17 GLN 4 H 0.17 0.12 0.07 -0.55 8.47 8.30 1vvdA17 GLN 4 HA -0.21 0.07 0.50 -0.75 4.36 3.97 1vvdA17 GLN 4 HB2 -0.09 -0.01 0.12 -0.04 2.15 2.13 1vvdA17 GLN 4 HB3 -0.15 -0.07 0.07 -0.04 2.02 1.83 1vvdA17 GLN 4 HG2 0.07 -0.05 0.04 -0.04 2.40 2.42 1vvdA17 GLN 4 HG3 0.19 0.01 -0.03 -0.04 2.39 2.51 1vvdA17 GLN 4 HE21 0.01 0.81 -0.13 -0.04 6.97 7.62 1vvdA17 GLN 4 HE22 -0.02 -0.12 -0.07 -0.04 7.69 7.44 1vvdA17 SER 5 H -0.05 -0.12 0.21 -0.55 8.46 7.95 1vvdA17 SER 5 HA 0.19 0.04 0.38 -0.75 4.49 4.34 1vvdA17 SER 5 HB2 0.03 -0.16 0.26 -0.04 3.95 4.04 1vvdA17 SER 5 HB3 0.17 0.05 -0.01 -0.04 3.93 4.10 1vvdA17 PRO 6 HA -0.89 0.08 0.40 -0.51 4.44 3.52 1vvdA17 PRO 6 HB2 -0.47 0.19 -0.05 -0.04 2.28 1.90 1vvdA17 PRO 6 HB3 -2.07 -0.05 0.03 -0.04 2.02 -0.11 1vvdA17 PRO 6 HG2 -0.37 -0.02 -0.02 -0.04 2.03 1.58 1vvdA17 PRO 6 HG3 -0.60 -0.05 -0.03 -0.04 2.03 1.31 1vvdA17 PRO 6 HD2 0.16 0.03 0.16 -0.04 3.68 3.99 1vvdA17 PRO 6 HD3 -0.32 0.14 0.07 -0.04 3.65 3.50 1vvdA17 PRO 7 HA -0.27 0.06 0.45 -0.51 4.44 4.16 1vvdA17 PRO 7 HB2 -0.14 0.08 0.08 -0.04 2.28 2.27 1vvdA17 PRO 7 HB3 -0.11 -0.01 0.12 -0.04 2.02 1.97 1vvdA17 PRO 7 HG2 -0.12 0.11 0.02 -0.04 2.03 2.01 1vvdA17 PRO 7 HG3 -0.05 0.01 0.07 -0.04 2.03 2.02 1vvdA17 PRO 7 HD2 -0.34 0.06 0.17 -0.04 3.68 3.53 1vvdA17 PRO 7 HD3 -0.22 0.14 0.19 -0.04 3.65 3.71 1vvdA17 SER 8 H -0.14 0.02 0.14 -0.55 8.46 7.94 1vvdA17 SER 8 HA -0.21 -0.02 0.45 -0.75 4.49 3.96 1vvdA17 SER 8 HB2 -0.10 -0.02 0.06 -0.04 3.95 3.85 1vvdA17 SER 8 HB3 -0.10 0.13 0.24 -0.04 3.93 4.17 1vvdA17 ILE 9 H -0.20 0.72 0.24 -0.55 8.25 8.46 1vvdA17 ILE 9 HA -0.13 0.14 0.66 -0.75 4.18 4.10 1vvdA17 ILE 9 HB -0.09 -0.09 0.08 -0.04 1.89 1.75 1vvdA17 ILE 9 HG12 -1.20 0.03 -0.39 -0.04 1.49 -0.11 1vvdA17 ILE 9 HG13 -0.34 0.10 -0.51 -0.04 1.21 0.42 1vvdA17 ILE 9 HG23 -0.29 0.05 -0.11 -0.04 0.93 0.54 1vvdA17 ILE 9 HD13 -0.02 0.05 -0.27 -0.04 0.88 0.61 1vvdA17 SER 10 H -0.04 0.19 0.11 -0.55 8.46 8.18 1vvdA17 SER 10 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 1vvdA17 SER 10 HB2 -0.01 0.05 0.17 -0.04 3.95 4.11 1vvdA17 SER 10 HB3 -0.00 -0.18 0.20 -0.04 3.93 3.90 1vvdA17 ASN 11 H 0.01 0.08 0.30 -0.55 8.53 8.38 1vvdA17 ASN 11 HA 0.03 -0.04 0.40 -0.75 4.76 4.39 1vvdA17 ASN 11 HB2 0.16 0.10 -0.38 -0.04 2.88 2.73 1vvdA17 ASN 11 HB3 0.39 -0.02 0.27 -0.04 2.79 3.38 1vvdA17 ASN 11 HD21 0.07 0.00 0.10 -0.04 7.03 7.15 1vvdA17 ASN 11 HD22 0.08 -0.03 0.05 -0.04 7.74 7.81 1vvdA17 GLY 12 H -0.03 0.39 -0.87 -0.55 8.43 7.38 1vvdA17 GLY 12 HA2 -0.03 0.00 0.80 -0.51 4.01 4.27 1vvdA17 GLY 12 HA3 -0.02 0.09 0.25 -0.51 4.01 3.82 1vvdA17 ARG 13 H -0.07 0.73 0.17 -0.55 8.46 8.74 1vvdA17 ARG 13 HA -0.15 0.04 0.86 -0.75 4.34 4.34 1vvdA17 ARG 13 HB2 -0.10 0.03 0.09 -0.04 1.90 1.87 1vvdA17 ARG 13 HB3 -0.08 0.00 -0.12 -0.04 1.80 1.56 1vvdA17 ARG 13 HG2 -0.07 -0.03 -0.21 -0.04 1.67 1.32 1vvdA17 ARG 13 HG3 -0.07 0.03 -0.13 -0.04 1.67 1.46 1vvdA17 ARG 13 HD2 -0.11 0.04 -0.18 -0.04 3.22 2.94 1vvdA17 ARG 13 HD3 -0.10 -0.01 -0.08 -0.04 3.22 2.99 1vvdA17 HIS 14 H 0.02 0.18 0.11 -0.55 8.41 8.18 1vvdA17 HIS 14 HA 0.12 0.09 0.88 -0.75 4.63 4.97 1vvdA17 HIS 14 HB2 0.16 -0.11 -0.04 -0.04 3.26 3.24 1vvdA17 HIS 14 HB3 -0.32 0.14 -0.20 -0.04 3.20 2.77 1vvdA17 HIS 14 HD2 -0.05 -0.16 -0.09 -0.04 6.97 6.62 1vvdA17 HIS 14 HE1 -0.10 -0.15 -0.03 -0.04 7.75 7.43 1vvdA17 ASN 15 H 0.08 0.19 0.00 -0.55 8.53 8.25 1vvdA17 ASN 15 HA -0.22 0.06 0.37 -0.75 4.76 4.22 1vvdA17 ASN 15 HB2 -0.16 0.04 -0.66 -0.04 2.88 2.07 1vvdA17 ASN 15 HB3 -0.09 0.04 0.06 -0.04 2.79 2.75 1vvdA17 ASN 15 HD21 -0.13 0.00 0.01 -0.04 7.03 6.87 1vvdA17 ASN 15 HD22 -0.16 -0.03 -0.00 -0.04 7.74 7.51 1vvdA17 GLY 16 H 0.13 0.08 0.08 -0.55 8.43 8.17 1vvdA17 GLY 16 HA2 0.13 0.07 0.46 -0.51 4.01 4.16 1vvdA17 GLY 16 HA3 0.25 0.02 0.44 -0.51 4.01 4.21 1vvdA17 TYR 17 H 0.24 -0.01 0.06 -0.55 8.29 8.04 1vvdA17 TYR 17 HA 0.03 0.08 0.27 -0.75 4.56 4.19 1vvdA17 TYR 17 HB2 0.08 0.10 -0.65 -0.04 3.06 2.56 1vvdA17 TYR 17 HB3 0.07 -0.05 0.07 -0.04 2.98 3.03 1vvdA17 TYR 17 HD2 0.03 0.01 0.12 -0.04 7.15 7.27 1vvdA17 TYR 17 HE2 0.01 -0.03 0.04 -0.04 6.85 6.83 1vvdA17 GLU 18 H 0.07 0.13 0.16 -0.55 8.60 8.42 1vvdA17 GLU 18 HA 0.02 0.07 0.37 -0.75 4.29 4.00 1vvdA17 GLU 18 HB2 -0.16 -0.10 0.11 -0.04 2.09 1.90 1vvdA17 GLU 18 HB3 0.01 0.29 0.18 -0.04 1.99 2.43 1vvdA17 GLU 18 HG2 -0.18 -0.22 -0.26 -0.04 2.34 1.64 1vvdA17 GLU 18 HG3 -0.98 0.16 -0.24 -0.04 2.34 1.23 1vvdA17 ASP 19 H -0.06 0.07 0.17 -0.55 8.40 8.03 1vvdA17 ASP 19 HA -0.05 0.19 0.94 -0.75 4.63 4.96 1vvdA17 ASP 19 HB2 -0.08 0.07 -0.00 -0.04 2.71 2.65 1vvdA17 ASP 19 HB3 -0.12 -0.02 0.16 -0.04 2.70 2.68 1vvdA17 PHE 20 H 0.03 -0.04 0.18 -0.55 8.34 7.96 1vvdA17 PHE 20 HA 0.05 0.23 0.66 -0.75 4.62 4.82 1vvdA17 PHE 20 HB2 -0.04 -0.04 0.20 -0.04 3.15 3.24 1vvdA17 PHE 20 HB3 -0.00 0.02 0.01 -0.04 3.06 3.05 1vvdA17 PHE 20 HD2 0.02 -0.09 0.03 -0.04 7.28 7.20 1vvdA17 PHE 20 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1vvdA17 PHE 20 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 1vvdA17 TYR 21 H 0.32 0.60 0.43 -0.55 8.29 9.08 1vvdA17 TYR 21 HA 0.15 0.18 0.72 -0.75 4.56 4.86 1vvdA17 TYR 21 HB2 0.38 0.20 -0.22 -0.04 3.06 3.37 1vvdA17 TYR 21 HB3 -0.01 -0.10 -0.21 -0.04 2.98 2.62 1vvdA17 TYR 21 HD2 0.44 0.06 -0.16 -0.04 7.15 7.45 1vvdA17 TYR 21 HE2 0.17 -0.03 -0.09 -0.04 6.85 6.86 1vvdA17 THR 22 H 0.23 -0.12 0.13 -0.55 8.28 7.97 1vvdA17 THR 22 HA 0.06 -0.10 0.06 -0.75 4.39 3.66 1vvdA17 THR 22 HB 0.02 0.09 0.03 -0.04 4.32 4.41 1vvdA17 THR 22 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1vvdA17 ASP 23 H -0.00 0.28 0.29 -0.55 8.40 8.42 1vvdA17 ASP 23 HA -0.18 0.04 0.60 -0.75 4.63 4.34 1vvdA17 ASP 23 HB2 -0.08 -0.11 -0.09 -0.04 2.71 2.39 1vvdA17 ASP 23 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.67 1vvdA17 GLY 24 H -0.16 0.53 0.52 -0.55 8.43 8.77 1vvdA17 GLY 24 HA2 -0.08 -0.01 0.34 -0.51 4.01 3.75 1vvdA17 GLY 24 HA3 -0.05 0.05 0.60 -0.51 4.01 4.10 1vvdA17 SER 25 H -0.22 0.19 -0.16 -0.55 8.46 7.73 1vvdA17 SER 25 HA -0.08 0.17 0.67 -0.75 4.49 4.50 1vvdA17 SER 25 HB2 -0.31 -0.08 -0.09 -0.04 3.95 3.42 1vvdA17 SER 25 HB3 -0.82 -0.04 -0.01 -0.04 3.93 3.02 1vvdA17 VAL 26 H -0.29 0.22 0.14 -0.55 8.24 7.76 1vvdA17 VAL 26 HA 0.12 0.23 0.56 -0.75 4.13 4.29 1vvdA17 VAL 26 HB -0.03 -0.11 -0.06 -0.04 2.12 1.87 1vvdA17 VAL 26 HG13 -0.03 -0.06 -0.16 -0.04 0.97 0.68 1vvdA17 VAL 26 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.65 1vvdA17 VAL 27 H -0.05 0.35 -0.10 -0.55 8.24 7.89 1vvdA17 VAL 27 HA -0.00 0.14 0.91 -0.75 4.13 4.42 1vvdA17 VAL 27 HB -0.49 -0.00 0.03 -0.04 2.12 1.62 1vvdA17 VAL 27 HG13 0.12 0.03 -0.20 -0.04 0.97 0.88 1vvdA17 VAL 27 HG23 -0.18 0.01 -0.34 -0.04 0.95 0.40 1vvdA17 THR 28 H 0.03 0.17 0.06 -0.55 8.28 7.99 1vvdA17 THR 28 HA -0.04 0.09 0.22 -0.75 4.39 3.91 1vvdA17 THR 28 HB 0.04 -0.00 0.03 -0.04 4.32 4.34 1vvdA17 THR 28 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 1vvdA17 TYR 29 H -0.03 0.16 0.20 -0.55 8.29 8.08 1vvdA17 TYR 29 HA -0.01 -0.10 0.51 -0.75 4.56 4.20 1vvdA17 TYR 29 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.07 1vvdA17 TYR 29 HB3 -0.02 0.08 -0.15 -0.04 2.98 2.84 1vvdA17 TYR 29 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 1vvdA17 TYR 29 HE2 -0.23 -0.05 -0.09 -0.04 6.85 6.44 1vvdA17 SER 30 H 0.07 0.11 0.25 -0.55 8.46 8.34 1vvdA17 SER 30 HA 0.02 0.04 0.42 -0.75 4.49 4.22 1vvdA17 SER 30 HB2 -0.03 -0.06 -0.14 -0.04 3.95 3.68 1vvdA17 SER 30 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1vvdA17 CYS 31 H 0.00 0.13 0.14 -0.55 8.50 8.22 1vvdA17 CYS 31 HA 0.02 0.14 0.93 -0.75 4.58 4.91 1vvdA17 CYS 31 HB2 0.04 0.06 -0.04 -0.04 2.97 2.99 1vvdA17 CYS 31 HB3 0.12 0.01 -0.09 -0.04 2.97 2.96 1vvdA17 ASN 32 H -0.00 0.40 0.23 -0.55 8.53 8.62 1vvdA17 ASN 32 HA -0.16 -0.05 0.37 -0.75 4.76 4.17 1vvdA17 ASN 32 HB2 -0.38 0.29 0.24 -0.04 2.88 3.00 1vvdA17 ASN 32 HB3 -1.12 -0.04 0.01 -0.04 2.79 1.60 1vvdA17 ASN 32 HD21 -0.17 0.01 0.02 -0.04 7.03 6.85 1vvdA17 ASN 32 HD22 -0.18 -0.03 0.01 -0.04 7.74 7.50 1vvdA17 SER 33 H -0.12 0.07 0.17 -0.55 8.46 8.04 1vvdA17 SER 33 HA -0.04 0.02 0.39 -0.75 4.49 4.11 1vvdA17 SER 33 HB2 -0.08 -0.04 0.22 -0.04 3.95 4.00 1vvdA17 SER 33 HB3 -0.06 0.02 0.12 -0.04 3.93 3.97 1vvdA17 GLY 34 H 0.01 0.16 0.24 -0.55 8.43 8.30 1vvdA17 GLY 34 HA2 0.05 -0.06 0.30 -0.51 4.01 3.79 1vvdA17 GLY 34 HA3 0.04 0.16 0.85 -0.51 4.01 4.55 1vvdA17 TYR 35 H 0.12 0.87 0.10 -0.55 8.29 8.82 1vvdA17 TYR 35 HA -0.03 0.06 0.70 -0.75 4.56 4.54 1vvdA17 TYR 35 HB2 -0.03 0.07 0.05 -0.04 3.06 3.11 1vvdA17 TYR 35 HB3 -0.04 0.00 -0.27 -0.04 2.98 2.63 1vvdA17 TYR 35 HD2 -0.03 0.13 -0.33 -0.04 7.15 6.88 1vvdA17 TYR 35 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 1vvdA17 SER 36 H -0.06 0.52 0.32 -0.55 8.46 8.70 1vvdA17 SER 36 HA -0.09 0.06 0.53 -0.75 4.49 4.24 1vvdA17 SER 36 HB2 -0.04 -0.12 -0.01 -0.04 3.95 3.74 1vvdA17 SER 36 HB3 -0.13 -0.03 -0.15 -0.04 3.93 3.58 1vvdA17 LEU 37 H -0.28 0.11 0.10 -0.55 8.37 7.76 1vvdA17 LEU 37 HA -0.08 0.32 0.72 -0.75 4.35 4.56 1vvdA17 LEU 37 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 1vvdA17 LEU 37 HB3 -0.16 -0.08 0.20 -0.04 1.64 1.56 1vvdA17 LEU 37 HG -0.06 0.10 -0.35 -0.04 1.64 1.29 1vvdA17 LEU 37 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 1vvdA17 LEU 37 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.73 1vvdA17 ILE 38 H -0.10 0.85 0.36 -0.55 8.25 8.81 1vvdA17 ILE 38 HA -0.13 0.10 0.66 -0.75 4.18 4.06 1vvdA17 ILE 38 HB -0.03 -0.06 0.01 -0.04 1.89 1.76 1vvdA17 ILE 38 HG12 -0.08 0.18 0.10 -0.04 1.49 1.65 1vvdA17 ILE 38 HG13 -0.06 0.03 -0.00 -0.04 1.21 1.14 1vvdA17 ILE 38 HG23 0.00 0.00 0.03 -0.04 0.93 0.93 1vvdA17 ILE 38 HD13 -0.15 0.05 -0.36 -0.04 0.88 0.38 1vvdA17 GLY 39 H 0.00 0.07 0.14 -0.55 8.43 8.09 1vvdA17 GLY 39 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1vvdA17 GLY 39 HA3 0.00 0.15 0.63 -0.51 4.01 4.28 1vvdA17 ASN 40 H -0.00 0.10 -0.01 -0.55 8.53 8.07 1vvdA17 ASN 40 HA 0.00 -0.03 0.34 -0.75 4.76 4.32 1vvdA17 ASN 40 HB2 -0.01 0.03 0.10 -0.04 2.88 2.95 1vvdA17 ASN 40 HB3 -0.02 0.14 -0.09 -0.04 2.79 2.78 1vvdA17 ASN 40 HD21 0.01 -0.11 -0.03 -0.04 7.03 6.86 1vvdA17 ASN 40 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1vvdA17 SER 41 H 0.00 0.08 0.12 -0.55 8.46 8.12 1vvdA17 SER 41 HA -0.02 0.12 0.36 -0.75 4.49 4.20 1vvdA17 SER 41 HB2 0.02 -0.02 0.19 -0.04 3.95 4.10 1vvdA17 SER 41 HB3 0.01 -0.03 0.24 -0.04 3.93 4.10 1vvdA17 GLY 42 H -0.08 0.83 -0.37 -0.55 8.43 8.27 1vvdA17 GLY 42 HA2 -0.12 0.01 -0.33 -0.51 4.01 3.06 1vvdA17 GLY 42 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 1vvdA17 VAL 43 H -0.44 0.44 0.29 -0.55 8.24 7.99 1vvdA17 VAL 43 HA -0.11 0.39 0.42 -0.75 4.13 4.08 1vvdA17 VAL 43 HB 0.22 -0.11 -0.10 -0.04 2.12 2.09 1vvdA17 VAL 43 HG13 -0.04 0.05 -0.10 -0.04 0.97 0.84 1vvdA17 VAL 43 HG23 -1.34 0.01 0.16 -0.04 0.95 -0.25 1vvdA17 LEU 44 H 0.15 0.33 0.17 -0.55 8.37 8.47 1vvdA17 LEU 44 HA -0.00 0.42 1.05 -0.75 4.35 5.07 1vvdA17 LEU 44 HB2 -0.02 0.11 -0.10 -0.04 1.64 1.59 1vvdA17 LEU 44 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 1vvdA17 LEU 44 HG -0.11 -0.05 -0.43 -0.04 1.64 1.01 1vvdA17 LEU 44 HD13 -0.05 0.05 -0.10 -0.04 0.93 0.78 1vvdA17 LEU 44 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1vvdA17 CYS 45 H -0.44 0.48 -0.13 -0.55 8.50 7.86 1vvdA17 CYS 45 HA -1.03 0.09 0.26 -0.75 4.58 3.14 1vvdA17 CYS 45 HB2 -4.39 0.04 -0.19 -0.04 2.97 -1.60 1vvdA17 CYS 45 HB3 -1.23 -0.02 -0.10 -0.04 2.97 1.57 1vvdA17 SER 46 H -0.33 0.59 0.14 -0.55 8.46 8.31 1vvdA17 SER 46 HA -0.17 -0.11 1.03 -0.75 4.49 4.49 1vvdA17 SER 46 HB2 -0.13 0.14 -0.03 -0.04 3.95 3.89 1vvdA17 SER 46 HB3 -0.09 0.03 0.17 -0.04 3.93 4.00 1vvdA17 GLY 47 H -0.13 0.14 0.14 -0.55 8.43 8.02 1vvdA17 GLY 47 HA2 -0.06 0.04 0.29 -0.51 4.01 3.76 1vvdA17 GLY 47 HA3 -0.07 0.14 0.57 -0.51 4.01 4.14 1vvdA17 GLY 48 H -0.17 0.24 -0.01 -0.55 8.43 7.95 1vvdA17 GLY 48 HA2 -0.14 0.05 0.42 -0.51 4.01 3.83 1vvdA17 GLY 48 HA3 -0.05 0.03 0.50 -0.51 4.01 3.99 1vvdA17 GLU 49 H -0.27 -0.07 -0.61 -0.55 8.60 7.11 1vvdA17 GLU 49 HA -0.03 0.16 0.82 -0.75 4.29 4.49 1vvdA17 GLU 49 HB2 -0.06 0.14 -0.27 -0.04 2.09 1.86 1vvdA17 GLU 49 HB3 -0.08 0.02 0.13 -0.04 1.99 2.02 1vvdA17 GLU 49 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1vvdA17 GLU 49 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 1vvdA17 TRP 50 H 0.16 0.18 0.00 -0.55 7.97 7.76 1vvdA17 TRP 50 HA -0.03 0.03 0.30 -0.75 4.62 4.17 1vvdA17 TRP 50 HB2 0.02 0.01 0.14 -0.04 3.23 3.35 1vvdA17 TRP 50 HB3 0.01 0.04 -0.05 -0.04 3.23 3.19 1vvdA17 TRP 50 HD1 0.01 0.02 -0.06 -0.04 7.22 7.16 1vvdA17 TRP 50 HE1 0.05 0.24 -0.21 -0.04 10.20 10.24 1vvdA17 TRP 50 HE3 -0.12 -0.01 -0.32 -0.04 7.59 7.10 1vvdA17 TRP 50 HZ2 0.37 0.16 -0.29 -0.04 7.44 7.64 1vvdA17 TRP 50 HZ3 -0.28 -0.03 -0.50 -0.04 7.13 6.28 1vvdA17 TRP 50 HH2 -0.83 0.01 -0.35 -0.04 7.19 5.98 1vvdA17 SER 51 H 0.12 0.34 0.24 -0.55 8.46 8.61 1vvdA17 SER 51 HA 0.09 0.19 0.86 -0.75 4.49 4.88 1vvdA17 SER 51 HB2 0.01 0.11 0.12 -0.04 3.95 4.14 1vvdA17 SER 51 HB3 0.02 -0.12 0.15 -0.04 3.93 3.94 1vvdA17 ASP 52 H 0.03 0.10 0.14 -0.55 8.40 8.13 1vvdA17 ASP 52 HA 0.02 0.02 0.35 -0.75 4.63 4.27 1vvdA17 ASP 52 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 1vvdA17 ASP 52 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1vvdA17 PRO 53 HA -0.07 0.12 0.63 -0.51 4.44 4.61 1vvdA17 PRO 53 HB2 0.19 0.11 -0.04 -0.04 2.28 2.50 1vvdA17 PRO 53 HB3 0.18 0.00 -0.05 -0.04 2.02 2.11 1vvdA17 PRO 53 HG2 0.07 0.02 0.04 -0.04 2.03 2.12 1vvdA17 PRO 53 HG3 0.10 0.05 -0.06 -0.04 2.03 2.08 1vvdA17 PRO 53 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 1vvdA17 PRO 53 HD3 0.05 -0.06 -0.07 -0.04 3.65 3.54 1vvdA17 PRO 54 HA 0.01 -0.09 0.54 -0.51 4.44 4.39 1vvdA17 PRO 54 HB2 0.01 0.06 -0.16 -0.04 2.28 2.15 1vvdA17 PRO 54 HB3 -0.01 -0.06 -0.54 -0.04 2.02 1.37 1vvdA17 PRO 54 HG2 0.10 -0.03 -0.03 -0.04 2.03 2.03 1vvdA17 PRO 54 HG3 -0.05 0.07 0.15 -0.04 2.03 2.16 1vvdA17 PRO 54 HD2 -0.10 -0.00 0.23 -0.04 3.68 3.77 1vvdA17 PRO 54 HD3 -0.13 0.23 0.27 -0.04 3.65 3.98 1vvdA17 THR 55 H -0.01 0.74 0.26 -0.55 8.28 8.73 1vvdA17 THR 55 HA 0.02 0.11 0.86 -0.75 4.39 4.63 1vvdA17 THR 55 HB -0.03 -0.02 -0.04 -0.04 4.32 4.19 1vvdA17 THR 55 HG23 0.00 0.00 -0.15 -0.04 1.22 1.04 1vvdA17 CYS 56 H 0.01 0.17 0.03 -0.55 8.50 8.17 1vvdA17 CYS 56 HA -0.00 0.34 0.77 -0.75 4.58 4.93 1vvdA17 CYS 56 HB2 0.05 0.35 0.04 -0.04 2.97 3.38 1vvdA17 CYS 56 HB3 0.13 -0.14 0.07 -0.04 2.97 3.00 1vvdA17 GLN 57 H -0.10 0.43 -0.06 -0.55 8.47 8.19 1vvdA17 GLN 57 HA -0.46 0.19 0.81 -0.75 4.36 4.14 1vvdA17 GLN 57 HB2 -0.18 0.07 0.15 -0.04 2.15 2.15 1vvdA17 GLN 57 HB3 -0.16 -0.01 0.06 -0.04 2.02 1.86 1vvdA17 GLN 57 HG2 -0.08 -0.14 -0.30 -0.04 2.40 1.84 1vvdA17 GLN 57 HG3 -0.10 0.12 -0.06 -0.04 2.39 2.31 1vvdA17 GLN 57 HE21 -0.08 0.15 0.04 -0.04 6.97 7.03 1vvdA17 GLN 57 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.57 1vvdA17 ILE 58 H -0.31 0.17 0.18 -0.55 8.25 7.74 1vvdA17 ILE 58 HA -0.18 0.17 1.00 -0.75 4.18 4.41 1vvdA17 ILE 58 HB -0.13 -0.00 0.05 -0.04 1.89 1.76 1vvdA17 ILE 58 HG12 -0.24 0.05 -0.02 -0.04 1.49 1.24 1vvdA17 ILE 58 HG13 -0.92 -0.05 -0.20 -0.04 1.21 0.00 1vvdA17 ILE 58 HG23 -0.02 0.01 0.05 -0.04 0.93 0.94 1vvdA17 ILE 58 HD13 -0.20 0.01 0.08 -0.04 0.88 0.73 1vvdA17 VAL 59 H -0.04 0.25 0.10 -0.55 8.24 8.00 1vvdA17 VAL 59 HA -0.05 0.20 0.72 -0.75 4.13 4.24 1vvdA17 VAL 59 HB 0.02 0.02 0.28 -0.04 2.12 2.40 1vvdA17 VAL 59 HG13 -0.03 0.12 -0.27 -0.04 0.97 0.74 1vvdA17 VAL 59 HG23 0.06 -0.04 -0.07 -0.04 0.95 0.86 1vvdA17 LYS 60 H -0.04 0.13 -0.12 -0.55 8.42 7.83 1vvdA17 LYS 60 HA -0.02 0.34 0.65 -0.75 4.32 4.54 1vvdA17 LYS 60 HB2 -0.01 -0.05 0.19 -0.04 1.87 1.95 1vvdA17 LYS 60 HB3 -0.00 0.10 0.10 -0.04 1.79 1.95 1vvdA17 LYS 60 HG2 -0.01 0.10 0.05 -0.04 1.46 1.56 1vvdA17 LYS 60 HG3 -0.01 -0.18 0.02 -0.04 1.46 1.25 1vvdA17 LYS 60 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1vvdA17 LYS 60 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1vvdA17 LYS 60 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1vvdA17 LYS 60 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1vvdA17 CYS 61 H -0.09 0.15 0.02 -0.55 8.50 8.04 1vvdA17 CYS 61 HA -0.11 0.10 -0.11 -0.75 4.58 3.71 1vvdA17 CYS 61 HB2 -0.60 -0.03 -0.15 -0.04 2.97 2.15 1vvdA17 CYS 61 HB3 -0.83 -0.09 -0.33 -0.04 2.97 1.68 1vvdA17 PRO 62 HA 0.20 0.12 0.40 -0.51 4.44 4.66 1vvdA17 PRO 62 HB2 0.28 0.00 0.18 -0.04 2.28 2.70 1vvdA17 PRO 62 HB3 0.15 0.06 0.13 -0.04 2.02 2.32 1vvdA17 PRO 62 HG2 0.39 -0.07 0.10 -0.04 2.03 2.42 1vvdA17 PRO 62 HG3 0.16 0.08 0.13 -0.04 2.03 2.36 1vvdA17 PRO 62 HD2 -0.13 -0.11 -0.06 -0.04 3.68 3.34 1vvdA17 PRO 62 HD3 0.02 0.47 0.10 -0.04 3.65 4.19 1vvdA17 HIS 63 H 0.57 0.17 0.07 -0.55 8.41 8.68 1vvdA17 HIS 63 HA 0.76 0.20 0.50 -0.75 4.63 5.34 1vvdA17 HIS 63 HB2 0.29 -0.06 -0.32 -0.04 3.26 3.14 1vvdA17 HIS 63 HB3 0.26 -0.10 -0.09 -0.04 3.20 3.23 1vvdA17 HIS 63 HD2 0.28 -0.08 -0.09 -0.04 6.97 7.03 1vvdA17 HIS 63 HE1 0.18 -0.00 0.04 -0.04 7.75 7.92 1vvdA17 PRO 64 HA -1.05 0.11 0.48 -0.51 4.44 3.47 1vvdA17 PRO 64 HB2 -0.84 0.05 0.15 -0.04 2.28 1.60 1vvdA17 PRO 64 HB3 -3.72 0.00 0.02 -0.04 2.02 -1.72 1vvdA17 PRO 64 HG2 -0.40 0.01 0.02 -0.04 2.03 1.62 1vvdA17 PRO 64 HG3 -1.69 0.01 0.01 -0.04 2.03 0.32 1vvdA17 PRO 64 HD2 -0.21 0.13 0.03 -0.04 3.68 3.59 1vvdA17 PRO 64 HD3 -0.38 0.15 0.00 -0.04 3.65 3.39 1vvdA17 THR 65 H 0.04 0.52 -0.05 -0.55 8.28 8.24 1vvdA17 THR 65 HA 0.10 0.08 0.53 -0.75 4.39 4.34 1vvdA17 THR 65 HB 0.11 -0.03 0.10 -0.04 4.32 4.46 1vvdA17 THR 65 HG23 0.23 0.02 -0.12 -0.04 1.22 1.31 1vvdA17 ILE 66 H 0.07 0.18 0.15 -0.55 8.25 8.10 1vvdA17 ILE 66 HA -0.04 0.13 0.32 -0.75 4.18 3.83 1vvdA17 ILE 66 HB -0.24 0.29 0.03 -0.04 1.89 1.93 1vvdA17 ILE 66 HG12 0.01 -0.33 -0.64 -0.04 1.49 0.48 1vvdA17 ILE 66 HG13 -0.10 0.03 0.05 -0.04 1.21 1.15 1vvdA17 ILE 66 HG23 0.26 0.11 -0.85 -0.04 0.93 0.41 1vvdA17 ILE 66 HD13 -0.12 0.08 -0.47 -0.04 0.88 0.32 1vvdA17 SER 67 H -0.05 0.30 0.10 -0.55 8.46 8.27 1vvdA17 SER 67 HA -0.02 0.07 0.47 -0.75 4.49 4.26 1vvdA17 SER 67 HB2 -0.05 0.04 0.15 -0.04 3.95 4.05 1vvdA17 SER 67 HB3 -0.07 -0.05 0.20 -0.04 3.93 3.98 1vvdA17 ASN 68 H 0.02 0.31 0.33 -0.55 8.53 8.65 1vvdA17 ASN 68 HA 0.07 0.03 0.36 -0.75 4.76 4.47 1vvdA17 ASN 68 HB2 -0.07 0.13 -0.54 -0.04 2.88 2.37 1vvdA17 ASN 68 HB3 0.05 -0.04 0.27 -0.04 2.79 3.03 1vvdA17 ASN 68 HD21 -0.01 -0.09 0.07 -0.04 7.03 6.96 1vvdA17 ASN 68 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1vvdA17 GLY 69 H 0.12 0.10 -0.72 -0.55 8.43 7.39 1vvdA17 GLY 69 HA2 0.15 0.09 0.60 -0.51 4.01 4.34 1vvdA17 GLY 69 HA3 0.07 -0.07 0.02 -0.51 4.01 3.52 1vvdA17 TYR 70 H 0.46 -0.02 -0.18 -0.55 8.29 8.00 1vvdA17 TYR 70 HA 0.12 0.08 0.20 -0.75 4.56 4.21 1vvdA17 TYR 70 HB2 -0.13 0.01 0.14 -0.04 3.06 3.04 1vvdA17 TYR 70 HB3 -0.03 -0.08 0.09 -0.04 2.98 2.92 1vvdA17 TYR 70 HD2 -0.09 -0.02 -0.13 -0.04 7.15 6.88 1vvdA17 TYR 70 HE2 -0.04 0.04 -0.14 -0.04 6.85 6.67 1vvdA17 LEU 71 H -0.19 0.14 0.14 -0.55 8.37 7.92 1vvdA17 LEU 71 HA -0.60 0.08 1.20 -0.75 4.35 4.28 1vvdA17 LEU 71 HB2 -0.59 -0.22 -0.01 -0.04 1.64 0.79 1vvdA17 LEU 71 HB3 -1.59 0.06 -0.41 -0.04 1.64 -0.34 1vvdA17 LEU 71 HG -0.49 -0.09 -0.07 -0.04 1.64 0.94 1vvdA17 LEU 71 HD13 -0.54 -0.05 0.04 -0.04 0.93 0.34 1vvdA17 LEU 71 HD23 -0.37 -0.02 -0.14 -0.04 0.89 0.32 1vvdA17 SER 72 H -0.32 0.28 0.18 -0.55 8.46 8.05 1vvdA17 SER 72 HA -0.08 0.22 0.72 -0.75 4.49 4.59 1vvdA17 SER 72 HB2 -0.31 -0.03 -0.21 -0.04 3.95 3.36 1vvdA17 SER 72 HB3 -0.09 -0.01 0.04 -0.04 3.93 3.83 1vvdA17 SER 73 H -0.16 0.00 0.04 -0.55 8.46 7.79 1vvdA17 SER 73 HA -0.04 0.21 0.79 -0.75 4.49 4.70 1vvdA17 SER 73 HB2 -0.09 0.05 0.11 -0.04 3.95 3.98 1vvdA17 SER 73 HB3 -0.10 -0.32 0.34 -0.04 3.93 3.81 1vvdA17 GLY 74 H -0.02 -0.05 0.16 -0.55 8.43 7.97 1vvdA17 GLY 74 HA2 0.07 0.22 0.77 -0.51 4.01 4.56 1vvdA17 GLY 74 HA3 0.06 -0.01 0.36 -0.51 4.01 3.91 1vvdA17 PHE 75 H 0.13 0.15 0.01 -0.55 8.34 8.07 1vvdA17 PHE 75 HA 0.17 -0.00 0.29 -0.75 4.62 4.32 1vvdA17 PHE 75 HB2 -0.18 -0.08 -0.17 -0.04 3.15 2.68 1vvdA17 PHE 75 HB3 -0.03 0.28 -0.43 -0.04 3.06 2.84 1vvdA17 PHE 75 HD2 -0.11 0.04 -0.03 -0.04 7.28 7.13 1vvdA17 PHE 75 HE2 -0.27 -0.04 -0.10 -0.04 7.38 6.92 1vvdA17 PHE 75 HZ 0.18 -0.00 -0.09 -0.04 7.32 7.36 1vvdA17 LYS 76 H 0.29 0.13 -0.03 -0.55 8.42 8.26 1vvdA17 LYS 76 HA -0.13 0.21 0.84 -0.75 4.32 4.49 1vvdA17 LYS 76 HB2 0.00 0.03 -0.10 -0.04 1.87 1.76 1vvdA17 LYS 76 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 1vvdA17 LYS 76 HG2 -0.07 0.04 -0.02 -0.04 1.46 1.37 1vvdA17 LYS 76 HG3 -0.25 -0.01 -0.31 -0.04 1.46 0.85 1vvdA17 LYS 76 HD2 -0.13 -0.12 -0.08 -0.04 1.69 1.32 1vvdA17 LYS 76 HD3 -0.09 0.02 0.10 -0.04 1.68 1.68 1vvdA17 LYS 76 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1vvdA17 LYS 76 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 1vvdA17 ARG 77 H -0.21 0.20 0.06 -0.55 8.46 7.96 1vvdA17 ARG 77 HA -0.17 0.03 0.30 -0.75 4.34 3.74 1vvdA17 ARG 77 HB2 -0.06 -0.03 0.14 -0.04 1.90 1.91 1vvdA17 ARG 77 HB3 -0.09 0.04 -0.04 -0.04 1.80 1.68 1vvdA17 ARG 77 HG2 0.10 0.03 0.08 -0.04 1.67 1.83 1vvdA17 ARG 77 HG3 0.14 0.00 0.07 -0.04 1.67 1.83 1vvdA17 ARG 77 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1vvdA17 ARG 77 HD3 0.04 0.00 0.01 -0.04 3.22 3.22 1vvdA17 SER 78 H -0.35 -0.06 -0.70 -0.55 8.46 6.81 1vvdA17 SER 78 HA -0.37 0.22 0.98 -0.75 4.49 4.57 1vvdA17 SER 78 HB2 -0.11 0.04 0.05 -0.04 3.95 3.89 1vvdA17 SER 78 HB3 -0.14 -0.11 -0.04 -0.04 3.93 3.60 1vvdA17 TYR 79 H -0.61 0.24 0.11 -0.55 8.29 7.48 1vvdA17 TYR 79 HA -0.06 0.08 0.65 -0.75 4.56 4.47 1vvdA17 TYR 79 HB2 -0.40 -0.07 0.03 -0.04 3.06 2.58 1vvdA17 TYR 79 HB3 -0.22 0.00 0.15 -0.04 2.98 2.86 1vvdA17 TYR 79 HD2 0.06 -0.06 -0.07 -0.04 7.15 7.04 1vvdA17 TYR 79 HE2 -0.14 0.06 -0.11 -0.04 6.85 6.61 1vvdA17 SER 80 H 0.00 0.06 0.00 -0.55 8.46 7.98 1vvdA17 SER 80 HA -0.01 0.40 0.53 -0.75 4.49 4.66 1vvdA17 SER 80 HB2 0.01 0.01 -0.62 -0.04 3.95 3.31 1vvdA17 SER 80 HB3 0.06 -0.03 -0.00 -0.04 3.93 3.92 1vvdA17 TYR 81 H -0.01 0.39 0.15 -0.55 8.29 8.26 1vvdA17 TYR 81 HA -0.08 -0.23 -0.17 -0.75 4.56 3.31 1vvdA17 TYR 81 HB2 -0.05 -0.10 -0.04 -0.04 3.06 2.83 1vvdA17 TYR 81 HB3 -0.03 0.05 -0.55 -0.04 2.98 2.40 1vvdA17 TYR 81 HD2 -0.02 -0.02 0.02 -0.04 7.15 7.09 1vvdA17 TYR 81 HE2 0.00 -0.03 0.04 -0.04 6.85 6.82 1vvdA17 ASN 82 H -0.14 -0.10 -0.75 -0.55 8.53 6.99 1vvdA17 ASN 82 HA -0.25 0.04 0.24 -0.75 4.76 4.03 1vvdA17 ASN 82 HB2 -0.11 -0.22 0.19 -0.04 2.88 2.69 1vvdA17 ASN 82 HB3 -0.41 0.27 -0.05 -0.04 2.79 2.56 1vvdA17 ASN 82 HD21 0.07 -0.03 -0.03 -0.04 7.03 6.99 1vvdA17 ASN 82 HD22 0.08 -0.02 -0.00 -0.04 7.74 7.76 1vvdA17 ASP 83 H -0.01 0.19 0.11 -0.55 8.40 8.14 1vvdA17 ASP 83 HA 0.09 0.05 0.41 -0.75 4.63 4.42 1vvdA17 ASP 83 HB2 0.10 -0.09 -0.47 -0.04 2.71 2.20 1vvdA17 ASP 83 HB3 0.38 -0.04 0.25 -0.04 2.70 3.26 1vvdA17 ASN 84 H 0.07 0.04 0.04 -0.55 8.53 8.13 1vvdA17 ASN 84 HA 0.20 0.27 0.71 -0.75 4.76 5.18 1vvdA17 ASN 84 HB2 0.05 0.07 -0.04 -0.04 2.88 2.93 1vvdA17 ASN 84 HB3 0.04 -0.03 0.04 -0.04 2.79 2.79 1vvdA17 ASN 84 HD21 0.02 0.01 0.06 -0.04 7.03 7.07 1vvdA17 ASN 84 HD22 0.02 0.02 0.04 -0.04 7.74 7.77 1vvdA17 VAL 85 H 0.08 0.98 0.39 -0.55 8.24 9.15 1vvdA17 VAL 85 HA -0.15 -0.08 1.02 -0.75 4.13 4.17 1vvdA17 VAL 85 HB -0.75 0.04 -0.03 -0.04 2.12 1.34 1vvdA17 VAL 85 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 1vvdA17 VAL 85 HG23 -0.78 0.03 0.03 -0.04 0.95 0.18 1vvdA17 ASP 86 H -0.20 -0.03 0.19 -0.55 8.40 7.82 1vvdA17 ASP 86 HA -0.08 0.21 0.79 -0.75 4.63 4.80 1vvdA17 ASP 86 HB2 -0.09 -0.05 0.13 -0.04 2.71 2.67 1vvdA17 ASP 86 HB3 -0.14 -0.09 0.10 -0.04 2.70 2.52 1vvdA17 PHE 87 H 0.12 1.33 0.53 -0.55 8.34 9.77 1vvdA17 PHE 87 HA -0.25 0.06 0.62 -0.75 4.62 4.30 1vvdA17 PHE 87 HB2 -0.11 -0.12 0.29 -0.04 3.15 3.16 1vvdA17 PHE 87 HB3 -0.13 0.18 -0.01 -0.04 3.06 3.06 1vvdA17 PHE 87 HD2 -0.14 0.17 -0.25 -0.04 7.28 7.03 1vvdA17 PHE 87 HE2 -0.24 0.07 -0.18 -0.04 7.38 6.99 1vvdA17 PHE 87 HZ -0.64 -0.15 -0.06 -0.04 7.32 6.43 1vvdA17 LYS 88 H -0.48 0.54 0.36 -0.55 8.42 8.28 1vvdA17 LYS 88 HA -0.13 0.01 0.56 -0.75 4.32 4.01 1vvdA17 LYS 88 HB2 -0.57 -0.13 -0.07 -0.04 1.87 1.06 1vvdA17 LYS 88 HB3 -0.69 0.01 -0.05 -0.04 1.79 1.03 1vvdA17 LYS 88 HG2 -0.09 0.01 -0.09 -0.04 1.46 1.25 1vvdA17 LYS 88 HG3 -0.09 0.04 -0.05 -0.04 1.46 1.31 1vvdA17 LYS 88 HD2 -0.10 -0.01 -0.11 -0.04 1.69 1.43 1vvdA17 LYS 88 HD3 -0.21 -0.13 -0.13 -0.04 1.68 1.17 1vvdA17 LYS 88 HE2 -0.06 0.01 -0.08 -0.04 2.99 2.82 1vvdA17 LYS 88 HE3 -0.06 0.03 -0.06 -0.04 2.99 2.86 1vvdA17 CYS 89 H -0.01 0.16 0.01 -0.55 8.50 8.11 1vvdA17 CYS 89 HA 0.09 -0.08 0.32 -0.75 4.58 4.16 1vvdA17 CYS 89 HB2 0.03 -0.04 0.09 -0.04 2.97 3.02 1vvdA17 CYS 89 HB3 0.07 -0.01 -0.10 -0.04 2.97 2.89 1vvdA17 LYS 90 H 0.21 0.66 0.44 -0.55 8.42 9.18 1vvdA17 LYS 90 HA 0.31 -0.02 0.33 -0.75 4.32 4.18 1vvdA17 LYS 90 HB2 0.29 0.22 0.34 -0.04 1.87 2.69 1vvdA17 LYS 90 HB3 0.33 -0.03 0.10 -0.04 1.79 2.15 1vvdA17 LYS 90 HG2 0.20 -0.05 0.04 -0.04 1.46 1.61 1vvdA17 LYS 90 HG3 0.13 -0.11 0.14 -0.04 1.46 1.58 1vvdA17 LYS 90 HD2 0.06 -0.06 0.02 -0.04 1.69 1.68 1vvdA17 LYS 90 HD3 0.15 0.02 -0.03 -0.04 1.68 1.78 1vvdA17 LYS 90 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1vvdA17 LYS 90 HE3 0.14 0.05 0.00 -0.04 2.99 3.14 1vvdA17 TYR 91 H 0.38 0.17 -0.11 -0.55 8.29 8.18 1vvdA17 TYR 91 HA -0.02 0.08 0.41 -0.75 4.56 4.28 1vvdA17 TYR 91 HB2 0.02 0.25 -0.34 -0.04 3.06 2.95 1vvdA17 TYR 91 HB3 -0.06 -0.05 -0.14 -0.04 2.98 2.69 1vvdA17 TYR 91 HD2 -0.07 0.08 -0.02 -0.04 7.15 7.09 1vvdA17 TYR 91 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.75 1vvdA17 GLY 92 H -0.85 0.15 0.10 -0.55 8.43 7.28 1vvdA17 GLY 92 HA2 -0.41 -0.00 0.32 -0.51 4.01 3.40 1vvdA17 GLY 92 HA3 -0.54 0.02 0.36 -0.51 4.01 3.34 1vvdA17 TYR 93 H -0.11 0.06 -0.34 -0.55 8.29 7.34 1vvdA17 TYR 93 HA -0.03 0.29 0.85 -0.75 4.56 4.92 1vvdA17 TYR 93 HB2 0.01 -0.21 -0.24 -0.04 3.06 2.58 1vvdA17 TYR 93 HB3 0.00 -0.08 -0.25 -0.04 2.98 2.62 1vvdA17 TYR 93 HD2 0.03 -0.15 0.01 -0.04 7.15 6.99 1vvdA17 TYR 93 HE2 0.04 -0.12 -0.02 -0.04 6.85 6.71 1vvdA17 LYS 94 H 0.12 0.70 0.22 -0.55 8.42 8.91 1vvdA17 LYS 94 HA 0.02 0.14 0.84 -0.75 4.32 4.58 1vvdA17 LYS 94 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 1vvdA17 LYS 94 HB3 0.01 0.01 -0.11 -0.04 1.79 1.65 1vvdA17 LYS 94 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.40 1vvdA17 LYS 94 HG3 0.01 0.02 -0.21 -0.04 1.46 1.24 1vvdA17 LYS 94 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1vvdA17 LYS 94 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1vvdA17 LYS 94 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1vvdA17 LYS 94 HE3 0.01 0.08 -0.08 -0.04 2.99 2.96 1vvdA17 LEU 95 H 0.01 0.17 0.07 -0.55 8.37 8.07 1vvdA17 LEU 95 HA -0.03 0.10 0.03 -0.75 4.35 3.70 1vvdA17 LEU 95 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 1vvdA17 LEU 95 HB3 -0.05 -0.05 -0.17 -0.04 1.64 1.34 1vvdA17 LEU 95 HG 0.01 -0.04 -0.24 -0.04 1.64 1.34 1vvdA17 LEU 95 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 1vvdA17 LEU 95 HD23 0.03 0.05 -0.17 -0.04 0.89 0.75 1vvdA17 SER 96 H -0.04 1.26 0.45 -0.55 8.46 9.57 1vvdA17 SER 96 HA -0.03 0.04 0.50 -0.75 4.49 4.25 1vvdA17 SER 96 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.96 1vvdA17 SER 96 HB3 -0.04 0.16 0.31 -0.04 3.93 4.32 1vvdA17 GLY 97 H -0.04 0.23 0.10 -0.55 8.43 8.18 1vvdA17 GLY 97 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 1vvdA17 GLY 97 HA3 -0.08 0.28 0.75 -0.51 4.01 4.44 1vvdA17 SER 98 H -0.13 0.14 -0.20 -0.55 8.46 7.72 1vvdA17 SER 98 HA -0.02 0.03 0.65 -0.75 4.49 4.39 1vvdA17 SER 98 HB2 -0.06 0.16 -0.39 -0.04 3.95 3.62 1vvdA17 SER 98 HB3 -0.01 0.09 -0.13 -0.04 3.93 3.84 1vvdA17 SER 99 H 0.00 0.16 0.11 -0.55 8.46 8.20 1vvdA17 SER 99 HA 0.09 0.09 0.47 -0.75 4.49 4.38 1vvdA17 SER 99 HB2 0.04 0.07 0.16 -0.04 3.95 4.18 1vvdA17 SER 99 HB3 0.02 -0.01 0.17 -0.04 3.93 4.07 1vvdA17 SER 100 H 0.07 0.06 -0.32 -0.55 8.46 7.72 1vvdA17 SER 100 HA 0.12 0.20 0.96 -0.75 4.49 5.03 1vvdA17 SER 100 HB2 0.04 0.00 -0.06 -0.04 3.95 3.89 1vvdA17 SER 100 HB3 0.04 -0.05 -0.13 -0.04 3.93 3.75 1vvdA17 SER 101 H 0.18 0.49 0.19 -0.55 8.46 8.76 1vvdA17 SER 101 HA 0.17 0.24 0.78 -0.75 4.49 4.92 1vvdA17 SER 101 HB2 0.42 -0.08 -0.12 -0.04 3.95 4.12 1vvdA17 SER 101 HB3 0.32 0.06 -0.36 -0.04 3.93 3.90 1vvdA17 THR 102 H 0.29 0.74 0.19 -0.55 8.28 8.95 1vvdA17 THR 102 HA 0.46 0.18 0.65 -0.75 4.39 4.92 1vvdA17 THR 102 HB -0.01 0.02 -0.16 -0.04 4.32 4.13 1vvdA17 THR 102 HG23 -0.00 0.04 -0.54 -0.04 1.22 0.68 1vvdA17 CYS 103 H -0.35 0.66 0.20 -0.55 8.50 8.46 1vvdA17 CYS 103 HA -1.18 0.18 0.52 -0.75 4.58 3.35 1vvdA17 CYS 103 HB2 -1.37 0.02 0.14 -0.04 2.97 1.71 1vvdA17 CYS 103 HB3 -0.38 0.04 0.20 -0.04 2.97 2.79 1vvdA17 SER 104 H -0.21 0.22 0.51 -0.55 8.46 8.44 1vvdA17 SER 104 HA -0.09 0.15 0.27 -0.75 4.49 4.07 1vvdA17 SER 104 HB2 -0.05 0.00 0.17 -0.04 3.95 4.04 1vvdA17 SER 104 HB3 -0.02 -0.18 -0.00 -0.04 3.93 3.69 1vvdA17 PRO 105 HA 0.10 0.08 0.48 -0.51 4.44 4.59 1vvdA17 PRO 105 HB2 0.02 0.03 0.09 -0.04 2.28 2.37 1vvdA17 PRO 105 HB3 0.17 0.09 0.06 -0.04 2.02 2.29 1vvdA17 PRO 105 HG2 0.08 0.02 -0.01 -0.04 2.03 2.08 1vvdA17 PRO 105 HG3 0.26 0.08 0.08 -0.04 2.03 2.41 1vvdA17 PRO 105 HD2 0.06 0.08 0.16 -0.04 3.68 3.94 1vvdA17 PRO 105 HD3 0.18 0.24 0.20 -0.04 3.65 4.22 1vvdA17 GLY 106 H -0.02 0.05 -0.91 -0.55 8.43 7.00 1vvdA17 GLY 106 HA2 -0.03 0.27 0.84 -0.51 4.01 4.58 1vvdA17 GLY 106 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.66 1vvdA17 ASN 107 H -0.06 0.15 -0.35 -0.55 8.53 7.73 1vvdA17 ASN 107 HA -0.08 -0.01 -0.43 -0.75 4.76 3.48 1vvdA17 ASN 107 HB2 -0.04 0.21 -0.46 -0.04 2.88 2.55 1vvdA17 ASN 107 HB3 -0.03 0.03 0.11 -0.04 2.79 2.86 1vvdA17 ASN 107 HD21 -0.05 -0.03 -0.20 -0.04 7.03 6.70 1vvdA17 ASN 107 HD22 -0.07 0.04 -0.17 -0.04 7.74 7.50 1vvdA17 THR 108 H -0.18 0.17 -0.15 -0.55 8.28 7.58 1vvdA17 THR 108 HA -0.10 0.13 0.52 -0.75 4.39 4.19 1vvdA17 THR 108 HB 0.01 -0.05 -0.10 -0.04 4.32 4.14 1vvdA17 THR 108 HG23 0.02 0.05 -0.00 -0.04 1.22 1.24 1vvdA17 TRP 109 H 0.16 0.19 0.03 -0.55 7.97 7.80 1vvdA17 TRP 109 HA -0.02 0.15 0.64 -0.75 4.62 4.63 1vvdA17 TRP 109 HB2 0.01 -0.03 0.13 -0.04 3.23 3.29 1vvdA17 TRP 109 HB3 0.02 0.11 -0.02 -0.04 3.23 3.30 1vvdA17 TRP 109 HD1 0.02 0.04 -0.37 -0.04 7.22 6.88 1vvdA17 TRP 109 HE1 -0.27 0.01 -0.48 -0.04 10.20 9.42 1vvdA17 TRP 109 HE3 -0.02 0.03 -0.38 -0.04 7.59 7.18 1vvdA17 TRP 109 HZ2 -3.46 0.04 -0.08 -0.04 7.44 3.90 1vvdA17 TRP 109 HZ3 -0.11 0.08 0.00 -0.04 7.13 7.06 1vvdA17 TRP 109 HH2 -0.39 0.07 0.10 -0.04 7.19 6.94 1vvdA17 LYS 110 H 0.09 0.36 0.18 -0.55 8.42 8.49 1vvdA17 LYS 110 HA 0.09 0.00 0.55 -0.75 4.32 4.21 1vvdA17 LYS 110 HB2 0.02 0.03 0.11 -0.04 1.87 2.00 1vvdA17 LYS 110 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1vvdA17 LYS 110 HG2 0.04 0.01 -0.57 -0.04 1.46 0.90 1vvdA17 LYS 110 HG3 -0.00 -0.06 -0.18 -0.04 1.46 1.17 1vvdA17 LYS 110 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1vvdA17 LYS 110 HD3 0.02 0.01 -0.10 -0.04 1.68 1.58 1vvdA17 LYS 110 HE2 0.00 0.01 -0.16 -0.04 2.99 2.81 1vvdA17 LYS 110 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.81 1vvdA17 PRO 111 HA 0.04 -0.01 0.34 -0.51 4.44 4.30 1vvdA17 PRO 111 HB2 0.01 0.11 -0.02 -0.04 2.28 2.33 1vvdA17 PRO 111 HB3 0.02 -0.02 0.10 -0.04 2.02 2.09 1vvdA17 PRO 111 HG2 0.02 0.10 -0.05 -0.04 2.03 2.06 1vvdA17 PRO 111 HG3 0.03 0.00 0.09 -0.04 2.03 2.10 1vvdA17 PRO 111 HD2 0.09 0.17 0.41 -0.04 3.68 4.31 1vvdA17 PRO 111 HD3 0.05 0.04 0.23 -0.04 3.65 3.94 1vvdA17 GLU 112 H 0.02 0.01 0.11 -0.55 8.60 8.19 1vvdA17 GLU 112 HA 0.04 0.00 0.43 -0.75 4.29 4.01 1vvdA17 GLU 112 HB2 0.00 -0.07 0.15 -0.04 2.09 2.14 1vvdA17 GLU 112 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.98 1vvdA17 GLU 112 HG2 -0.04 0.13 -0.09 -0.04 2.34 2.29 1vvdA17 GLU 112 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1vvdA17 LEU 113 H -0.00 -0.02 0.22 -0.55 8.37 8.02 1vvdA17 LEU 113 HA -0.45 0.06 0.33 -0.75 4.35 3.54 1vvdA17 LEU 113 HB2 -0.08 -0.16 0.19 -0.04 1.64 1.55 1vvdA17 LEU 113 HB3 -0.25 0.08 0.02 -0.04 1.64 1.44 1vvdA17 LEU 113 HG -0.42 0.19 -0.03 -0.04 1.64 1.33 1vvdA17 LEU 113 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 1vvdA17 LEU 113 HD23 -0.02 -0.16 0.12 -0.04 0.89 0.79 1vvdA17 PRO 114 HA -0.20 -0.02 0.26 -0.51 4.44 3.97 1vvdA17 PRO 114 HB2 -0.20 -0.11 -0.29 -0.04 2.28 1.64 1vvdA17 PRO 114 HB3 -0.21 -0.15 -0.47 -0.04 2.02 1.14 1vvdA17 PRO 114 HG2 -0.85 0.01 -0.14 -0.04 2.03 1.00 1vvdA17 PRO 114 HG3 -0.70 0.16 0.04 -0.04 2.03 1.49 1vvdA17 PRO 114 HD2 -1.93 0.08 0.08 -0.04 3.68 1.87 1vvdA17 PRO 114 HD3 -1.10 0.24 0.09 -0.04 3.65 2.84 1vvdA17 LYS 115 H -0.11 0.03 -0.25 -0.55 8.42 7.53 1vvdA17 LYS 115 HA -0.09 0.03 0.84 -0.75 4.32 4.35 1vvdA17 LYS 115 HB2 -0.08 0.14 -0.11 -0.04 1.87 1.78 1vvdA17 LYS 115 HB3 -0.06 -0.07 0.26 -0.04 1.79 1.88 1vvdA17 LYS 115 HG2 -0.06 -0.02 -0.24 -0.04 1.46 1.10 1vvdA17 LYS 115 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.31 1vvdA17 LYS 115 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 1vvdA17 LYS 115 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.54 1vvdA17 LYS 115 HE2 -0.05 -0.06 0.00 -0.04 2.99 2.84 1vvdA17 LYS 115 HE3 -0.05 0.10 -0.04 -0.04 2.99 2.95 1vvdA17 CYS 116 H -0.05 0.17 -0.07 -0.55 8.50 8.01 1vvdA17 CYS 116 HA 0.01 -0.00 0.08 -0.75 4.58 3.92 1vvdA17 CYS 116 HB2 0.03 -0.16 -0.36 -0.04 2.97 2.44 1vvdA17 CYS 116 HB3 -0.07 0.15 0.11 -0.04 2.97 3.12 1vvdA17 VAL 117 H -0.00 1.08 0.55 -0.55 8.24 9.31 1vvdA17 VAL 117 HA -0.14 0.18 0.83 -0.75 4.13 4.25 1vvdA17 VAL 117 HB -0.01 -0.16 0.15 -0.04 2.12 2.05 1vvdA17 VAL 117 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1vvdA17 VAL 117 HG23 -0.01 0.04 0.20 -0.04 0.95 1.14 1vvdA17 ARG 118 H 0.01 0.12 0.11 -0.55 8.46 8.14 1vvdA17 ARG 118 HA 0.27 0.31 0.89 -0.75 4.34 5.04 1vvdA17 ARG 118 HB2 0.16 0.02 0.11 -0.04 1.90 2.14 1vvdA17 ARG 118 HB3 0.40 0.12 -0.02 -0.04 1.80 2.25 1vvdA17 ARG 118 HG2 -0.00 -0.04 0.10 -0.04 1.67 1.68 1vvdA17 ARG 118 HG3 0.04 -0.01 0.11 -0.04 1.67 1.77 1vvdA17 ARG 118 HD2 0.11 0.03 0.03 -0.04 3.22 3.36 1vvdA17 ARG 118 HD3 0.03 0.01 0.02 -0.04 3.22 3.24