============================================================================= 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 20 0.900 2.604 15.547 2.987 -99.200 -91.000 PHE 21 1.000 2.446 6.936 -3.177 -99.200 -91.000 TYR 26 0.840 12.298 3.602 5.140 -99.200 -91.000 PHE 27 1.000 6.206 4.620 -1.592 -99.200 -91.000 PHE 29 1.000 2.937 -1.550 -3.225 -99.200 -91.000 HIS 51 0.900 13.554 12.814 -11.082 -99.200 -91.000 HIS 53 0.900 4.757 15.327 -4.379 -99.200 -91.000 PHE 59 1.000 9.581 0.847 -5.583 -99.200 -91.000 PHE 81 1.000 -0.837 4.027 -6.012 -99.200 -91.000 TYR 103 0.840 -9.161 -2.892 2.354 -99.200 -91.000 TYR 113 0.840 -8.419 13.006 -3.888 -99.200 -91.000 HIS 116 0.900 -14.785 23.885 -5.218 -99.200 -91.000 HIS 118 0.900 -6.378 24.919 -4.696 -99.200 -91.000 HIS 119 0.900 -4.626 18.831 -1.406 -99.200 -91.000 HIS 120 0.900 0.042 25.843 -6.507 -99.200 -91.000 HIS 121 0.900 4.032 23.326 -1.858 -99.200 -91.000 HIS 123 0.900 8.202 22.628 -13.822 -99.200 -91.000 HIS 124 0.900 12.083 16.510 -13.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3vA17 MET 1 HA -0.02 -0.06 0.20 -0.75 4.52 3.89 1t3vA17 MET 1 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 1t3vA17 MET 1 HB3 0.03 -0.06 -0.07 -0.04 2.03 1.88 1t3vA17 MET 1 HG2 0.02 0.02 -0.42 -0.04 2.63 2.21 1t3vA17 MET 1 HG3 -0.01 -0.04 -0.07 -0.04 2.56 2.39 1t3vA17 MET 1 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 1t3vA17 ILE 2 H -0.03 0.12 0.21 -0.55 8.25 8.01 1t3vA17 ILE 2 HA 0.02 0.33 0.75 -0.75 4.18 4.53 1t3vA17 ILE 2 HB -0.22 -0.17 0.04 -0.04 1.89 1.50 1t3vA17 ILE 2 HG12 -0.08 0.08 -0.25 -0.04 1.49 1.21 1t3vA17 ILE 2 HG13 -0.11 0.00 -0.22 -0.04 1.21 0.84 1t3vA17 ILE 2 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.59 1t3vA17 ILE 2 HD13 -0.23 0.03 -0.15 -0.04 0.88 0.49 1t3vA17 ILE 3 H 0.15 0.85 0.14 -0.55 8.25 8.84 1t3vA17 ILE 3 HA -0.03 0.17 0.59 -0.75 4.18 4.15 1t3vA17 ILE 3 HB 0.03 0.03 0.04 -0.04 1.89 1.95 1t3vA17 ILE 3 HG12 -0.14 -0.04 -0.24 -0.04 1.49 1.04 1t3vA17 ILE 3 HG13 -0.00 -0.05 -0.67 -0.04 1.21 0.44 1t3vA17 ILE 3 HG23 -0.09 -0.02 -0.23 -0.04 0.93 0.55 1t3vA17 ILE 3 HD13 0.07 0.03 -0.22 -0.04 0.88 0.73 1t3vA17 ALA 4 H -0.07 0.56 0.30 -0.55 8.40 8.65 1t3vA17 ALA 4 HA -0.51 0.11 0.63 -0.75 4.34 3.82 1t3vA17 ALA 4 HB3 -1.15 0.01 -0.00 -0.04 1.41 0.23 1t3vA17 ILE 5 H -0.09 0.37 0.08 -0.55 8.25 8.07 1t3vA17 ILE 5 HA -0.02 0.42 0.98 -0.75 4.18 4.80 1t3vA17 ILE 5 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 1t3vA17 ILE 5 HG12 -0.05 0.17 -0.04 -0.04 1.49 1.53 1t3vA17 ILE 5 HG13 -0.06 -0.05 -0.67 -0.04 1.21 0.40 1t3vA17 ILE 5 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1t3vA17 ILE 5 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.70 1t3vA17 PRO 6 HA 0.37 0.28 0.79 -0.51 4.44 5.36 1t3vA17 PRO 6 HB2 0.18 -0.04 -0.15 -0.04 2.28 2.24 1t3vA17 PRO 6 HB3 0.50 0.06 0.07 -0.04 2.02 2.61 1t3vA17 PRO 6 HG2 0.15 0.07 0.04 -0.04 2.03 2.25 1t3vA17 PRO 6 HG3 0.34 -0.08 0.03 -0.04 2.03 2.28 1t3vA17 PRO 6 HD2 0.08 0.15 0.32 -0.04 3.68 4.18 1t3vA17 PRO 6 HD3 0.10 0.23 0.20 -0.04 3.65 4.15 1t3vA17 VAL 7 H 0.11 0.46 0.22 -0.55 8.24 8.48 1t3vA17 VAL 7 HA 0.05 0.14 0.96 -0.75 4.13 4.53 1t3vA17 VAL 7 HB -0.00 -0.05 -0.07 -0.04 2.12 1.95 1t3vA17 VAL 7 HG13 0.03 0.01 -0.53 -0.04 0.97 0.43 1t3vA17 VAL 7 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.85 1t3vA17 SER 8 H 0.03 0.63 0.20 -0.55 8.46 8.78 1t3vA17 SER 8 HA 0.07 0.06 0.56 -0.75 4.49 4.42 1t3vA17 SER 8 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 1t3vA17 SER 8 HB3 0.03 -0.00 0.11 -0.04 3.93 4.02 1t3vA17 GLU 9 H -0.01 0.19 -0.10 -0.55 8.60 8.13 1t3vA17 GLU 9 HA -0.03 0.20 0.69 -0.75 4.29 4.39 1t3vA17 GLU 9 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.97 1t3vA17 GLU 9 HB3 -0.08 -0.06 0.06 -0.04 1.99 1.88 1t3vA17 GLU 9 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 1t3vA17 GLU 9 HG3 0.02 -0.04 -0.54 -0.04 2.34 1.74 1t3vA17 ASN 10 H -0.32 0.21 0.04 -0.55 8.53 7.91 1t3vA17 ASN 10 HA -0.46 0.19 0.53 -0.75 4.76 4.26 1t3vA17 ASN 10 HB2 -0.40 0.06 0.10 -0.04 2.88 2.60 1t3vA17 ASN 10 HB3 -1.47 0.05 -0.12 -0.04 2.79 1.22 1t3vA17 ASN 10 HD21 -0.11 -0.02 0.12 -0.04 7.03 6.98 1t3vA17 ASN 10 HD22 -0.07 0.02 0.00 -0.04 7.74 7.66 1t3vA17 ARG 11 H -0.14 0.24 -0.33 -0.55 8.46 7.67 1t3vA17 ARG 11 HA -0.07 0.19 0.27 -0.75 4.34 3.98 1t3vA17 ARG 11 HB2 -0.05 -0.04 -0.42 -0.04 1.90 1.35 1t3vA17 ARG 11 HB3 -0.04 0.03 0.01 -0.04 1.80 1.76 1t3vA17 ARG 11 HG2 -0.07 -0.00 -0.16 -0.04 1.67 1.40 1t3vA17 ARG 11 HG3 -0.07 -0.02 -0.16 -0.04 1.67 1.38 1t3vA17 ARG 11 HD2 -0.03 0.09 -0.10 -0.04 3.22 3.14 1t3vA17 ARG 11 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 1t3vA17 GLY 12 H -0.08 0.41 -0.75 -0.55 8.43 7.46 1t3vA17 GLY 12 HA2 -0.02 0.09 0.22 -0.51 4.01 3.79 1t3vA17 GLY 12 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 1t3vA17 LYS 13 H -0.01 0.21 0.34 -0.55 8.42 8.40 1t3vA17 LYS 13 HA 0.00 0.14 0.69 -0.75 4.32 4.40 1t3vA17 LYS 13 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 1t3vA17 LYS 13 HB3 0.01 0.07 0.10 -0.04 1.79 1.92 1t3vA17 LYS 13 HG2 -0.00 -0.07 0.18 -0.04 1.46 1.53 1t3vA17 LYS 13 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1t3vA17 LYS 13 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 1t3vA17 LYS 13 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 1t3vA17 LYS 13 HE2 -0.01 -0.09 0.15 -0.04 2.99 3.00 1t3vA17 LYS 13 HE3 -0.01 0.02 0.09 -0.04 2.99 3.06 1t3vA17 ASP 14 H -0.01 0.31 0.12 -0.55 8.40 8.27 1t3vA17 ASP 14 HA -0.01 0.01 0.29 -0.75 4.63 4.17 1t3vA17 ASP 14 HB2 -0.02 0.05 0.02 -0.04 2.71 2.71 1t3vA17 ASP 14 HB3 -0.01 0.01 0.12 -0.04 2.70 2.77 1t3vA17 SER 15 H -0.03 0.08 -1.24 -0.55 8.46 6.73 1t3vA17 SER 15 HA -0.05 -0.06 0.24 -0.75 4.49 3.86 1t3vA17 SER 15 HB2 -0.02 0.05 -0.06 -0.04 3.95 3.88 1t3vA17 SER 15 HB3 -0.06 0.17 -0.05 -0.04 3.93 3.96 1t3vA17 PRO 16 HA 0.00 0.10 0.53 -0.51 4.44 4.56 1t3vA17 PRO 16 HB2 0.00 0.10 -0.02 -0.04 2.28 2.32 1t3vA17 PRO 16 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1t3vA17 PRO 16 HG2 0.00 -0.13 0.13 -0.04 2.03 1.99 1t3vA17 PRO 16 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1t3vA17 PRO 16 HD2 -0.04 -0.07 0.19 -0.04 3.68 3.72 1t3vA17 PRO 16 HD3 -0.02 0.30 0.24 -0.04 3.65 4.12 1t3vA17 ILE 17 H 0.01 0.51 0.29 -0.55 8.25 8.51 1t3vA17 ILE 17 HA 0.03 0.15 0.42 -0.75 4.18 4.03 1t3vA17 ILE 17 HB 0.01 0.06 -0.02 -0.04 1.89 1.90 1t3vA17 ILE 17 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 1t3vA17 ILE 17 HG13 0.03 0.17 0.06 -0.04 1.21 1.42 1t3vA17 ILE 17 HG23 0.01 -0.05 -0.01 -0.04 0.93 0.83 1t3vA17 ILE 17 HD13 0.00 -0.03 -0.27 -0.04 0.88 0.54 1t3vA17 SER 18 H 0.05 0.76 0.37 -0.55 8.46 9.09 1t3vA17 SER 18 HA 0.02 0.11 0.69 -0.75 4.49 4.55 1t3vA17 SER 18 HB2 0.05 -0.05 -0.37 -0.04 3.95 3.54 1t3vA17 SER 18 HB3 0.06 -0.03 -0.31 -0.04 3.93 3.61 1t3vA17 GLU 19 H -0.00 0.18 0.13 -0.55 8.60 8.36 1t3vA17 GLU 19 HA -0.08 0.10 0.53 -0.75 4.29 4.08 1t3vA17 GLU 19 HB2 -0.12 0.08 0.10 -0.04 2.09 2.11 1t3vA17 GLU 19 HB3 -0.41 0.04 0.14 -0.04 1.99 1.72 1t3vA17 GLU 19 HG2 -0.46 -0.17 -0.10 -0.04 2.34 1.58 1t3vA17 GLU 19 HG3 -0.18 0.04 0.05 -0.04 2.34 2.21 1t3vA17 HIS 20 H 0.04 0.20 -0.03 -0.55 8.41 8.08 1t3vA17 HIS 20 HA 0.12 0.10 0.45 -0.75 4.63 4.54 1t3vA17 HIS 20 HB2 0.02 0.21 0.10 -0.04 3.26 3.55 1t3vA17 HIS 20 HB3 0.09 0.02 -0.09 -0.04 3.20 3.18 1t3vA17 HIS 20 HD2 0.00 0.01 0.07 -0.04 6.97 7.00 1t3vA17 HIS 20 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.67 1t3vA17 PHE 21 H 0.27 0.17 0.16 -0.55 8.34 8.39 1t3vA17 PHE 21 HA 0.25 0.10 0.29 -0.75 4.62 4.50 1t3vA17 PHE 21 HB2 0.10 0.05 0.07 -0.04 3.15 3.33 1t3vA17 PHE 21 HB3 0.15 -0.12 0.10 -0.04 3.06 3.15 1t3vA17 PHE 21 HD2 0.09 -0.03 -0.14 -0.04 7.28 7.16 1t3vA17 PHE 21 HE2 -0.49 -0.01 -0.16 -0.04 7.38 6.68 1t3vA17 PHE 21 HZ -0.23 -0.01 -0.18 -0.04 7.32 6.86 1t3vA17 GLY 22 H 0.36 0.07 -0.31 -0.55 8.43 8.01 1t3vA17 GLY 22 HA2 -0.19 0.09 0.26 -0.51 4.01 3.67 1t3vA17 GLY 22 HA3 0.25 -0.02 0.15 -0.51 4.01 3.89 1t3vA17 ARG 23 H -0.01 0.50 -0.95 -0.55 8.46 7.45 1t3vA17 ARG 23 HA -0.21 0.15 0.27 -0.75 4.34 3.80 1t3vA17 ARG 23 HB2 -0.26 0.05 0.00 -0.04 1.90 1.65 1t3vA17 ARG 23 HB3 -0.06 -0.11 0.09 -0.04 1.80 1.67 1t3vA17 ARG 23 HG2 -0.16 -0.06 0.06 -0.04 1.67 1.47 1t3vA17 ARG 23 HG3 -0.11 -0.06 0.10 -0.04 1.67 1.56 1t3vA17 ARG 23 HD2 -0.18 0.07 0.11 -0.04 3.22 3.18 1t3vA17 ARG 23 HD3 -0.22 -0.01 0.16 -0.04 3.22 3.11 1t3vA17 ALA 24 H -0.22 0.28 0.05 -0.55 8.40 7.96 1t3vA17 ALA 24 HA -0.06 0.10 0.73 -0.75 4.34 4.35 1t3vA17 ALA 24 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 1t3vA17 PRO 25 HA -0.39 0.05 0.49 -0.51 4.44 4.08 1t3vA17 PRO 25 HB2 -0.50 -0.01 0.01 -0.04 2.28 1.74 1t3vA17 PRO 25 HB3 -0.22 -0.00 0.09 -0.04 2.02 1.85 1t3vA17 PRO 25 HG2 0.17 0.13 0.13 -0.04 2.03 2.42 1t3vA17 PRO 25 HG3 0.00 0.05 0.17 -0.04 2.03 2.21 1t3vA17 PRO 25 HD2 -0.02 0.15 0.13 -0.04 3.68 3.91 1t3vA17 PRO 25 HD3 -0.07 0.14 0.11 -0.04 3.65 3.80 1t3vA17 TYR 26 H -0.15 0.33 -0.05 -0.55 8.29 7.87 1t3vA17 TYR 26 HA -0.31 0.02 0.68 -0.75 4.56 4.19 1t3vA17 TYR 26 HB2 -0.08 0.01 -0.18 -0.04 3.06 2.78 1t3vA17 TYR 26 HB3 -0.06 0.11 -0.15 -0.04 2.98 2.84 1t3vA17 TYR 26 HD2 -0.07 0.10 -0.43 -0.04 7.15 6.71 1t3vA17 TYR 26 HE2 -0.06 0.06 -0.10 -0.04 6.85 6.71 1t3vA17 PHE 27 H 0.16 0.72 0.07 -0.55 8.34 8.74 1t3vA17 PHE 27 HA 0.03 0.16 0.75 -0.75 4.62 4.81 1t3vA17 PHE 27 HB2 0.23 0.02 0.04 -0.04 3.15 3.40 1t3vA17 PHE 27 HB3 -0.08 -0.00 -0.12 -0.04 3.06 2.82 1t3vA17 PHE 27 HD2 0.21 0.02 -0.08 -0.04 7.28 7.39 1t3vA17 PHE 27 HE2 -0.20 -0.02 -0.04 -0.04 7.38 7.07 1t3vA17 PHE 27 HZ -0.85 0.05 -0.10 -0.04 7.32 6.38 1t3vA17 ALA 28 H 0.15 0.73 0.22 -0.55 8.40 8.96 1t3vA17 ALA 28 HA 0.13 0.14 0.94 -0.75 4.34 4.80 1t3vA17 ALA 28 HB3 0.05 0.00 0.19 -0.04 1.41 1.61 1t3vA17 PHE 29 H 0.27 0.48 0.21 -0.55 8.34 8.75 1t3vA17 PHE 29 HA 0.03 0.20 0.66 -0.75 4.62 4.76 1t3vA17 PHE 29 HB2 0.10 -0.03 0.15 -0.04 3.15 3.33 1t3vA17 PHE 29 HB3 0.03 0.04 0.06 -0.04 3.06 3.15 1t3vA17 PHE 29 HD2 0.03 -0.01 -0.22 -0.04 7.28 7.03 1t3vA17 PHE 29 HE2 -0.09 -0.00 -0.02 -0.04 7.38 7.22 1t3vA17 PHE 29 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.25 1t3vA17 VAL 30 H 0.13 0.65 0.18 -0.55 8.24 8.65 1t3vA17 VAL 30 HA 0.09 -0.05 0.76 -0.75 4.13 4.17 1t3vA17 VAL 30 HB 0.06 0.04 0.08 -0.04 2.12 2.25 1t3vA17 VAL 30 HG13 0.04 0.02 0.12 -0.04 0.97 1.11 1t3vA17 VAL 30 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1t3vA17 LYS 31 H 0.05 0.53 0.36 -0.55 8.42 8.81 1t3vA17 LYS 31 HA 0.02 0.21 0.92 -0.75 4.32 4.72 1t3vA17 LYS 31 HB2 0.02 -0.13 0.22 -0.04 1.87 1.94 1t3vA17 LYS 31 HB3 0.01 0.01 0.23 -0.04 1.79 2.00 1t3vA17 LYS 31 HG2 -0.00 0.08 -0.18 -0.04 1.46 1.31 1t3vA17 LYS 31 HG3 0.03 -0.06 -0.25 -0.04 1.46 1.14 1t3vA17 LYS 31 HD2 0.00 -0.09 -0.08 -0.04 1.69 1.47 1t3vA17 LYS 31 HD3 -0.02 0.07 -0.03 -0.04 1.68 1.66 1t3vA17 LYS 31 HE2 -0.05 0.06 -0.11 -0.04 2.99 2.85 1t3vA17 LYS 31 HE3 0.01 -0.04 -0.15 -0.04 2.99 2.76 1t3vA17 VAL 32 H 0.01 0.33 0.25 -0.55 8.24 8.28 1t3vA17 VAL 32 HA 0.03 0.22 0.19 -0.75 4.13 3.82 1t3vA17 VAL 32 HB 0.03 0.05 -0.05 -0.04 2.12 2.10 1t3vA17 VAL 32 HG13 0.04 -0.06 -0.16 -0.04 0.97 0.74 1t3vA17 VAL 32 HG23 0.06 0.02 -0.40 -0.04 0.95 0.58 1t3vA17 LYS 33 H 0.02 0.71 -0.03 -0.55 8.42 8.56 1t3vA17 LYS 33 HA 0.01 0.13 0.57 -0.75 4.32 4.27 1t3vA17 LYS 33 HB2 0.01 0.10 0.02 -0.04 1.87 1.95 1t3vA17 LYS 33 HB3 0.01 -0.14 0.02 -0.04 1.79 1.64 1t3vA17 LYS 33 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.39 1t3vA17 LYS 33 HG3 0.00 0.01 -0.21 -0.04 1.46 1.22 1t3vA17 LYS 33 HD2 0.00 0.05 0.05 -0.04 1.69 1.74 1t3vA17 LYS 33 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1t3vA17 LYS 33 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1t3vA17 LYS 33 HE3 0.00 -0.07 0.08 -0.04 2.99 2.96 1t3vA17 ASN 34 H 0.00 0.21 0.06 -0.55 8.53 8.26 1t3vA17 ASN 34 HA 0.00 0.05 0.35 -0.75 4.76 4.40 1t3vA17 ASN 34 HB2 0.00 0.03 -0.18 -0.04 2.88 2.69 1t3vA17 ASN 34 HB3 -0.00 0.04 0.17 -0.04 2.79 2.96 1t3vA17 ASN 34 HD21 0.00 -0.01 0.10 -0.04 7.03 7.08 1t3vA17 ASN 34 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 1t3vA17 ASN 35 H 0.01 0.09 -0.10 -0.55 8.53 7.98 1t3vA17 ASN 35 HA 0.00 0.03 0.26 -0.75 4.76 4.30 1t3vA17 ASN 35 HB2 -0.01 -0.08 -0.25 -0.04 2.88 2.50 1t3vA17 ASN 35 HB3 -0.01 0.08 0.10 -0.04 2.79 2.92 1t3vA17 ASN 35 HD21 -0.02 -0.03 0.06 -0.04 7.03 6.99 1t3vA17 ASN 35 HD22 -0.05 0.12 0.06 -0.04 7.74 7.83 1t3vA17 ALA 36 H 0.01 0.37 -0.57 -0.55 8.40 7.67 1t3vA17 ALA 36 HA 0.01 0.17 0.79 -0.75 4.34 4.56 1t3vA17 ALA 36 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1t3vA17 ILE 37 H 0.02 0.15 0.07 -0.55 8.25 7.94 1t3vA17 ILE 37 HA 0.03 0.22 0.03 -0.75 4.18 3.71 1t3vA17 ILE 37 HB 0.02 -0.02 0.03 -0.04 1.89 1.87 1t3vA17 ILE 37 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.40 1t3vA17 ILE 37 HG13 0.03 0.06 -0.02 -0.04 1.21 1.24 1t3vA17 ILE 37 HG23 0.02 0.02 -0.30 -0.04 0.93 0.63 1t3vA17 ILE 37 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1t3vA17 ALA 38 H 0.01 0.07 -0.46 -0.55 8.40 7.48 1t3vA17 ALA 38 HA 0.01 0.00 0.22 -0.75 4.34 3.82 1t3vA17 ALA 38 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 1t3vA17 ASP 39 H 0.02 0.80 0.03 -0.55 8.40 8.70 1t3vA17 ASP 39 HA 0.02 0.08 0.64 -0.75 4.63 4.62 1t3vA17 ASP 39 HB2 0.01 -0.01 -0.33 -0.04 2.71 2.34 1t3vA17 ASP 39 HB3 0.02 0.06 -0.13 -0.04 2.70 2.60 1t3vA17 ILE 40 H 0.03 0.23 0.17 -0.55 8.25 8.14 1t3vA17 ILE 40 HA 0.05 0.14 0.80 -0.75 4.18 4.42 1t3vA17 ILE 40 HB 0.03 -0.01 0.06 -0.04 1.89 1.92 1t3vA17 ILE 40 HG12 0.03 0.02 -0.47 -0.04 1.49 1.03 1t3vA17 ILE 40 HG13 0.02 -0.02 -0.11 -0.04 1.21 1.05 1t3vA17 ILE 40 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1t3vA17 ILE 40 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1t3vA17 SER 41 H 0.10 0.39 0.02 -0.55 8.46 8.42 1t3vA17 SER 41 HA 0.09 0.02 0.46 -0.75 4.49 4.30 1t3vA17 SER 41 HB2 0.12 0.32 0.14 -0.04 3.95 4.49 1t3vA17 SER 41 HB3 0.17 -0.07 0.10 -0.04 3.93 4.08 1t3vA17 VAL 42 H 0.10 0.21 -0.10 -0.55 8.24 7.90 1t3vA17 VAL 42 HA 0.15 0.26 0.83 -0.75 4.13 4.61 1t3vA17 VAL 42 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 1t3vA17 VAL 42 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 1t3vA17 VAL 42 HG23 0.04 -0.03 -0.22 -0.04 0.95 0.71 1t3vA17 GLU 43 H 0.25 0.37 0.08 -0.55 8.60 8.75 1t3vA17 GLU 43 HA 0.14 0.10 0.81 -0.75 4.29 4.59 1t3vA17 GLU 43 HB2 0.40 0.06 0.09 -0.04 2.09 2.61 1t3vA17 GLU 43 HB3 0.18 0.02 0.14 -0.04 1.99 2.29 1t3vA17 GLU 43 HG2 0.23 -0.11 -0.04 -0.04 2.34 2.38 1t3vA17 GLU 43 HG3 0.32 0.06 0.02 -0.04 2.34 2.70 1t3vA17 GLU 44 H 0.06 0.09 0.17 -0.55 8.60 8.37 1t3vA17 GLU 44 HA -0.11 0.14 0.70 -0.75 4.29 4.26 1t3vA17 GLU 44 HB2 -0.15 -0.03 0.03 -0.04 2.09 1.90 1t3vA17 GLU 44 HB3 -0.33 0.06 0.08 -0.04 1.99 1.76 1t3vA17 GLU 44 HG2 0.22 -0.01 0.03 -0.04 2.34 2.53 1t3vA17 GLU 44 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1t3vA17 ASN 45 H -0.51 0.61 0.19 -0.55 8.53 8.27 1t3vA17 ASN 45 HA -0.52 0.18 0.74 -0.75 4.76 4.41 1t3vA17 ASN 45 HB2 -1.35 -0.02 -0.28 -0.04 2.88 1.19 1t3vA17 ASN 45 HB3 -0.63 0.12 -0.01 -0.04 2.79 2.23 1t3vA17 ASN 45 HD21 -0.55 0.64 0.09 -0.04 7.03 7.17 1t3vA17 ASN 45 HD22 -0.27 0.00 -0.24 -0.04 7.74 7.19 1t3vA17 PRO 46 HA -0.25 0.09 0.14 -0.51 4.44 3.91 1t3vA17 PRO 46 HB2 -0.18 0.03 0.02 -0.04 2.28 2.11 1t3vA17 PRO 46 HB3 -0.23 0.05 0.06 -0.04 2.02 1.86 1t3vA17 PRO 46 HG2 -0.34 0.00 0.02 -0.04 2.03 1.67 1t3vA17 PRO 46 HG3 -0.52 0.08 0.04 -0.04 2.03 1.59 1t3vA17 PRO 46 HD2 -0.94 0.09 0.19 -0.04 3.68 2.98 1t3vA17 PRO 46 HD3 -0.69 0.30 0.01 -0.04 3.65 3.23 1t3vA17 LEU 47 H -0.23 0.15 -0.55 -0.55 8.37 7.19 1t3vA17 LEU 47 HA -0.20 0.08 0.77 -0.75 4.35 4.25 1t3vA17 LEU 47 HB2 -0.08 0.03 -0.01 -0.04 1.64 1.54 1t3vA17 LEU 47 HB3 -0.13 -0.11 0.09 -0.04 1.64 1.46 1t3vA17 LEU 47 HG -0.17 0.18 -0.38 -0.04 1.64 1.23 1t3vA17 LEU 47 HD13 -0.02 0.02 -0.29 -0.04 0.93 0.60 1t3vA17 LEU 47 HD23 -0.27 -0.06 -0.02 -0.04 0.89 0.50 1t3vA17 ALA 48 H -0.26 0.51 -0.08 -0.55 8.40 8.02 1t3vA17 ALA 48 HA -0.25 0.11 0.44 -0.75 4.34 3.88 1t3vA17 ALA 48 HB3 -0.30 0.02 0.08 -0.04 1.41 1.17 1t3vA17 GLN 49 H -0.18 0.03 -0.19 -0.55 8.47 7.58 1t3vA17 GLN 49 HA -0.13 0.24 0.69 -0.75 4.36 4.40 1t3vA17 GLN 49 HB2 -0.10 0.04 0.10 -0.04 2.15 2.14 1t3vA17 GLN 49 HB3 -0.13 0.03 -0.16 -0.04 2.02 1.70 1t3vA17 GLN 49 HG2 -0.16 -0.06 -0.04 -0.04 2.40 2.10 1t3vA17 GLN 49 HG3 -0.13 0.03 -0.18 -0.04 2.39 2.08 1t3vA17 GLN 49 HE21 -0.10 0.02 -0.02 -0.04 6.97 6.83 1t3vA17 GLN 49 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.54 1t3vA17 ASP 50 H -0.16 -0.10 -0.25 -0.55 8.40 7.33 1t3vA17 ASP 50 HA -0.11 0.21 0.74 -0.75 4.63 4.71 1t3vA17 ASP 50 HB2 -0.18 0.08 0.10 -0.04 2.71 2.66 1t3vA17 ASP 50 HB3 -0.26 -0.08 0.25 -0.04 2.70 2.58 1t3vA17 HIS 51 H -0.37 0.12 0.09 -0.55 8.41 7.70 1t3vA17 HIS 51 HA -0.20 0.15 0.44 -0.75 4.63 4.26 1t3vA17 HIS 51 HB2 -0.16 -0.04 0.04 -0.04 3.26 3.07 1t3vA17 HIS 51 HB3 -0.33 0.01 0.14 -0.04 3.20 2.97 1t3vA17 HIS 51 HD2 -0.10 0.06 0.11 -0.04 6.97 6.99 1t3vA17 HIS 51 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 1t3vA17 VAL 52 H -0.12 0.07 -0.37 -0.55 8.24 7.26 1t3vA17 VAL 52 HA -0.21 0.25 0.37 -0.75 4.13 3.78 1t3vA17 VAL 52 HB -0.12 0.01 -0.11 -0.04 2.12 1.86 1t3vA17 VAL 52 HG13 -0.51 0.01 0.05 -0.04 0.97 0.48 1t3vA17 VAL 52 HG23 -0.13 0.09 -0.20 -0.04 0.95 0.66 1t3vA17 HIS 53 H -0.02 0.34 0.34 -0.55 8.41 8.53 1t3vA17 HIS 53 HA 0.04 0.09 0.60 -0.75 4.63 4.60 1t3vA17 HIS 53 HB2 0.04 0.08 0.15 -0.04 3.26 3.49 1t3vA17 HIS 53 HB3 0.06 -0.09 0.18 -0.04 3.20 3.31 1t3vA17 HIS 53 HD2 0.09 -0.07 -0.08 -0.04 6.97 6.86 1t3vA17 HIS 53 HE1 -0.04 0.00 -0.12 -0.04 7.75 7.54 1t3vA17 GLY 54 H 0.03 0.19 -0.64 -0.55 8.43 7.47 1t3vA17 GLY 54 HA2 0.06 0.03 0.44 -0.51 4.01 4.03 1t3vA17 GLY 54 HA3 -0.00 0.09 0.32 -0.51 4.01 3.91 1t3vA17 ALA 55 H 0.06 0.19 0.02 -0.55 8.40 8.12 1t3vA17 ALA 55 HA 0.07 0.03 0.27 -0.75 4.34 3.96 1t3vA17 ALA 55 HB3 0.13 0.05 0.16 -0.04 1.41 1.71 1t3vA17 VAL 56 H 0.05 0.17 -0.30 -0.55 8.24 7.61 1t3vA17 VAL 56 HA 0.10 0.01 0.43 -0.75 4.13 3.91 1t3vA17 VAL 56 HB 0.06 0.06 0.07 -0.04 2.12 2.26 1t3vA17 VAL 56 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 1t3vA17 VAL 56 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.78 1t3vA17 PRO 57 HA 0.08 0.07 0.36 -0.51 4.44 4.44 1t3vA17 PRO 57 HB2 -0.07 0.11 -0.09 -0.04 2.28 2.19 1t3vA17 PRO 57 HB3 -0.17 0.05 0.03 -0.04 2.02 1.89 1t3vA17 PRO 57 HG2 0.02 0.08 -0.05 -0.04 2.03 2.04 1t3vA17 PRO 57 HG3 0.06 0.07 -0.05 -0.04 2.03 2.07 1t3vA17 PRO 57 HD2 0.07 -0.15 -0.15 -0.04 3.68 3.41 1t3vA17 PRO 57 HD3 0.12 0.16 -0.02 -0.04 3.65 3.86 1t3vA17 ASN 58 H 0.10 0.32 -0.64 -0.55 8.53 7.76 1t3vA17 ASN 58 HA 0.04 0.09 0.34 -0.75 4.76 4.48 1t3vA17 ASN 58 HB2 0.06 -0.12 0.08 -0.04 2.88 2.87 1t3vA17 ASN 58 HB3 0.09 0.11 0.04 -0.04 2.79 3.00 1t3vA17 ASN 58 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1t3vA17 ASN 58 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1t3vA17 PHE 59 H 0.25 0.27 -0.30 -0.55 8.34 8.01 1t3vA17 PHE 59 HA 0.07 0.11 0.61 -0.75 4.62 4.66 1t3vA17 PHE 59 HB2 0.08 -0.03 0.09 -0.04 3.15 3.24 1t3vA17 PHE 59 HB3 0.14 0.16 0.21 -0.04 3.06 3.53 1t3vA17 PHE 59 HD2 0.22 -0.01 -0.00 -0.04 7.28 7.44 1t3vA17 PHE 59 HE2 0.29 -0.00 -0.04 -0.04 7.38 7.59 1t3vA17 PHE 59 HZ 0.21 -0.02 -0.01 -0.04 7.32 7.45 1t3vA17 VAL 60 H 0.29 0.29 -0.00 -0.55 8.24 8.26 1t3vA17 VAL 60 HA -0.18 0.05 0.09 -0.75 4.13 3.33 1t3vA17 VAL 60 HB 0.45 0.04 -0.06 -0.04 2.12 2.51 1t3vA17 VAL 60 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 1t3vA17 VAL 60 HG23 0.16 0.04 -0.04 -0.04 0.95 1.07 1t3vA17 LYS 61 H 0.01 0.57 -0.27 -0.55 8.42 8.17 1t3vA17 LYS 61 HA 0.03 0.06 0.46 -0.75 4.32 4.11 1t3vA17 LYS 61 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1t3vA17 LYS 61 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 1t3vA17 LYS 61 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1t3vA17 LYS 61 HG3 -0.01 0.02 -0.09 -0.04 1.46 1.33 1t3vA17 LYS 61 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.59 1t3vA17 LYS 61 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.48 1t3vA17 LYS 61 HE2 -0.01 0.03 -0.18 -0.04 2.99 2.78 1t3vA17 LYS 61 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 1t3vA17 GLU 62 H -0.07 0.39 -0.30 -0.55 8.60 8.08 1t3vA17 GLU 62 HA -0.06 0.06 0.55 -0.75 4.29 4.09 1t3vA17 GLU 62 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.10 1t3vA17 GLU 62 HB3 -0.02 0.17 0.20 -0.04 1.99 2.29 1t3vA17 GLU 62 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.38 1t3vA17 GLU 62 HG3 -0.14 0.00 -0.22 -0.04 2.34 1.95 1t3vA17 LYS 63 H -0.21 0.26 -0.59 -0.55 8.42 7.33 1t3vA17 LYS 63 HA -0.22 0.08 0.46 -0.75 4.32 3.89 1t3vA17 LYS 63 HB2 -0.45 0.12 0.13 -0.04 1.87 1.63 1t3vA17 LYS 63 HB3 -0.46 -0.04 0.12 -0.04 1.79 1.38 1t3vA17 LYS 63 HG2 -0.70 0.12 -0.18 -0.04 1.46 0.65 1t3vA17 LYS 63 HG3 -0.51 -0.09 -0.08 -0.04 1.46 0.74 1t3vA17 LYS 63 HD2 -0.19 0.07 -0.10 -0.04 1.69 1.42 1t3vA17 LYS 63 HD3 -0.47 -0.03 -0.11 -0.04 1.68 1.03 1t3vA17 LYS 63 HE2 0.21 -0.05 -0.03 -0.04 2.99 3.08 1t3vA17 LYS 63 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1t3vA17 GLY 64 H -0.14 0.27 -0.86 -0.55 8.43 7.16 1t3vA17 GLY 64 HA2 -0.10 0.05 0.27 -0.51 4.01 3.73 1t3vA17 GLY 64 HA3 -0.13 -0.04 0.22 -0.51 4.01 3.55 1t3vA17 ALA 65 H -0.20 0.05 -0.49 -0.55 8.40 7.21 1t3vA17 ALA 65 HA -0.26 0.05 0.19 -0.75 4.34 3.57 1t3vA17 ALA 65 HB3 -0.14 -0.01 -0.04 -0.04 1.41 1.18 1t3vA17 GLU 66 H -0.03 0.08 0.30 -0.55 8.60 8.40 1t3vA17 GLU 66 HA -0.03 0.20 0.76 -0.75 4.29 4.46 1t3vA17 GLU 66 HB2 -0.04 -0.18 0.14 -0.04 2.09 1.97 1t3vA17 GLU 66 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 1t3vA17 GLU 66 HG2 -0.02 0.00 0.11 -0.04 2.34 2.39 1t3vA17 GLU 66 HG3 -0.04 0.22 -0.17 -0.04 2.34 2.32 1t3vA17 LEU 67 H -0.04 0.54 0.49 -0.55 8.37 8.80 1t3vA17 LEU 67 HA -0.19 0.24 0.98 -0.75 4.35 4.62 1t3vA17 LEU 67 HB2 -0.10 -0.01 -0.19 -0.04 1.64 1.30 1t3vA17 LEU 67 HB3 -0.13 0.04 -0.02 -0.04 1.64 1.49 1t3vA17 LEU 67 HG -0.45 -0.00 -0.09 -0.04 1.64 1.05 1t3vA17 LEU 67 HD13 -0.61 0.00 -0.16 -0.04 0.93 0.12 1t3vA17 LEU 67 HD23 -0.29 0.02 0.01 -0.04 0.89 0.59 1t3vA17 VAL 68 H -0.33 0.36 0.29 -0.55 8.24 8.01 1t3vA17 VAL 68 HA -0.32 0.06 0.83 -0.75 4.13 3.94 1t3vA17 VAL 68 HB -0.63 -0.09 0.02 -0.04 2.12 1.39 1t3vA17 VAL 68 HG13 -0.72 -0.02 -0.04 -0.04 0.97 0.15 1t3vA17 VAL 68 HG23 -1.28 0.05 -0.34 -0.04 0.95 -0.66 1t3vA17 ILE 69 H -0.22 0.77 0.20 -0.55 8.25 8.46 1t3vA17 ILE 69 HA -0.16 0.18 0.78 -0.75 4.18 4.21 1t3vA17 ILE 69 HB -0.10 -0.02 -0.02 -0.04 1.89 1.72 1t3vA17 ILE 69 HG12 -0.28 0.05 -0.15 -0.04 1.49 1.08 1t3vA17 ILE 69 HG13 -0.26 -0.13 -0.59 -0.04 1.21 0.19 1t3vA17 ILE 69 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.73 1t3vA17 ILE 69 HD13 -0.13 0.01 -0.16 -0.04 0.88 0.56 1t3vA17 VAL 70 H -0.10 0.64 0.22 -0.55 8.24 8.45 1t3vA17 VAL 70 HA 0.01 0.18 0.83 -0.75 4.13 4.39 1t3vA17 VAL 70 HB 0.07 -0.20 0.09 -0.04 2.12 2.04 1t3vA17 VAL 70 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 1t3vA17 VAL 70 HG23 -0.07 0.09 -0.23 -0.04 0.95 0.69 1t3vA17 ARG 71 H 0.02 0.18 0.16 -0.55 8.46 8.27 1t3vA17 ARG 71 HA -0.01 0.11 0.99 -0.75 4.34 4.67 1t3vA17 ARG 71 HB2 -0.02 0.20 0.12 -0.04 1.90 2.16 1t3vA17 ARG 71 HB3 -0.06 -0.13 0.26 -0.04 1.80 1.83 1t3vA17 ARG 71 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.57 1t3vA17 ARG 71 HG3 -0.01 0.10 0.03 -0.04 1.67 1.74 1t3vA17 ARG 71 HD2 -0.00 -0.05 -0.25 -0.04 3.22 2.88 1t3vA17 ARG 71 HD3 -0.01 -0.05 -0.19 -0.04 3.22 2.92 1t3vA17 GLY 72 H -0.06 0.45 0.35 -0.55 8.43 8.62 1t3vA17 GLY 72 HA2 0.02 0.17 0.34 -0.51 4.01 4.03 1t3vA17 GLY 72 HA3 -0.08 0.02 0.22 -0.51 4.01 3.66 1t3vA17 ILE 73 H 0.07 0.14 0.20 -0.55 8.25 8.11 1t3vA17 ILE 73 HA 0.26 -0.20 0.38 -0.75 4.18 3.87 1t3vA17 ILE 73 HB 0.09 0.01 0.00 -0.04 1.89 1.95 1t3vA17 ILE 73 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.44 1t3vA17 ILE 73 HG13 0.28 -0.05 -0.03 -0.04 1.21 1.36 1t3vA17 ILE 73 HG23 -0.03 0.04 -0.28 -0.04 0.93 0.61 1t3vA17 ILE 73 HD13 -0.19 0.04 -0.19 -0.04 0.88 0.49 1t3vA17 GLY 74 H 0.15 0.12 0.08 -0.55 8.43 8.23 1t3vA17 GLY 74 HA2 0.23 0.09 0.40 -0.51 4.01 4.22 1t3vA17 GLY 74 HA3 0.10 0.15 0.55 -0.51 4.01 4.29 1t3vA17 ARG 75 H 0.21 0.28 0.15 -0.55 8.46 8.56 1t3vA17 ARG 75 HA 0.22 0.03 0.26 -0.75 4.34 4.10 1t3vA17 ARG 75 HB2 0.15 0.05 0.14 -0.04 1.90 2.19 1t3vA17 ARG 75 HB3 0.10 0.07 0.16 -0.04 1.80 2.10 1t3vA17 ARG 75 HG2 0.07 0.09 -0.00 -0.04 1.67 1.79 1t3vA17 ARG 75 HG3 0.09 -0.02 -0.14 -0.04 1.67 1.56 1t3vA17 ARG 75 HD2 0.12 0.01 0.01 -0.04 3.22 3.32 1t3vA17 ARG 75 HD3 0.28 -0.06 0.06 -0.04 3.22 3.47 1t3vA17 ARG 76 H 0.07 0.19 -0.06 -0.55 8.46 8.11 1t3vA17 ARG 76 HA 0.05 0.07 0.28 -0.75 4.34 3.99 1t3vA17 ARG 76 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 1t3vA17 ARG 76 HB3 0.08 0.02 0.01 -0.04 1.80 1.87 1t3vA17 ARG 76 HG2 0.09 0.26 0.05 -0.04 1.67 2.02 1t3vA17 ARG 76 HG3 0.07 -0.07 -0.09 -0.04 1.67 1.54 1t3vA17 ARG 76 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 1t3vA17 ARG 76 HD3 0.05 -0.04 0.06 -0.04 3.22 3.25 1t3vA17 ALA 77 H 0.10 0.48 -0.32 -0.55 8.40 8.12 1t3vA17 ALA 77 HA -0.02 0.11 0.67 -0.75 4.34 4.35 1t3vA17 ALA 77 HB3 0.21 0.02 -0.03 -0.04 1.41 1.58 1t3vA17 ILE 78 H 0.05 0.28 -0.11 -0.55 8.25 7.92 1t3vA17 ILE 78 HA 0.06 0.08 0.52 -0.75 4.18 4.09 1t3vA17 ILE 78 HB 0.08 0.08 0.17 -0.04 1.89 2.18 1t3vA17 ILE 78 HG12 0.05 -0.05 -0.19 -0.04 1.49 1.26 1t3vA17 ILE 78 HG13 -0.11 -0.00 -0.03 -0.04 1.21 1.03 1t3vA17 ILE 78 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.84 1t3vA17 ILE 78 HD13 -0.24 0.02 -0.09 -0.04 0.88 0.53 1t3vA17 ALA 79 H 0.04 0.56 -0.06 -0.55 8.40 8.39 1t3vA17 ALA 79 HA 0.02 0.02 0.20 -0.75 4.34 3.83 1t3vA17 ALA 79 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 1t3vA17 ALA 80 H -0.12 0.13 -0.83 -0.55 8.40 7.03 1t3vA17 ALA 80 HA -0.10 0.08 0.55 -0.75 4.34 4.11 1t3vA17 ALA 80 HB3 -0.39 0.03 0.06 -0.04 1.41 1.08 1t3vA17 PHE 81 H -0.34 0.36 0.01 -0.55 8.34 7.81 1t3vA17 PHE 81 HA -0.05 0.04 0.37 -0.75 4.62 4.23 1t3vA17 PHE 81 HB2 -0.12 0.07 0.13 -0.04 3.15 3.19 1t3vA17 PHE 81 HB3 -0.10 0.18 -0.06 -0.04 3.06 3.04 1t3vA17 PHE 81 HD2 -0.18 0.02 -0.11 -0.04 7.28 6.96 1t3vA17 PHE 81 HE2 -0.65 -0.05 -0.17 -0.04 7.38 6.47 1t3vA17 PHE 81 HZ -0.64 -0.05 -0.13 -0.04 7.32 6.46 1t3vA17 GLU 82 H 0.06 0.59 -0.22 -0.55 8.60 8.48 1t3vA17 GLU 82 HA 0.04 0.03 0.30 -0.75 4.29 3.90 1t3vA17 GLU 82 HB2 0.02 0.11 -0.03 -0.04 2.09 2.14 1t3vA17 GLU 82 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.90 1t3vA17 GLU 82 HG2 0.04 0.06 -0.12 -0.04 2.34 2.28 1t3vA17 GLU 82 HG3 0.04 -0.12 -0.25 -0.04 2.34 1.96 1t3vA17 ALA 83 H 0.00 0.45 -0.63 -0.55 8.40 7.68 1t3vA17 ALA 83 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1t3vA17 ALA 83 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1t3vA17 MET 84 H 0.04 0.35 -0.43 -0.55 8.47 7.88 1t3vA17 MET 84 HA 0.01 0.14 0.75 -0.75 4.52 4.67 1t3vA17 MET 84 HB2 0.03 0.07 0.10 -0.04 2.15 2.32 1t3vA17 MET 84 HB3 0.02 -0.01 -0.05 -0.04 2.03 1.95 1t3vA17 MET 84 HG2 0.05 0.11 -0.01 -0.04 2.63 2.74 1t3vA17 MET 84 HG3 0.13 0.03 -0.00 -0.04 2.56 2.67 1t3vA17 MET 84 HE3 0.03 0.06 -0.03 -0.04 2.10 2.12 1t3vA17 GLY 85 H 0.03 0.24 -0.17 -0.55 8.43 7.98 1t3vA17 GLY 85 HA2 0.01 -0.02 0.25 -0.51 4.01 3.74 1t3vA17 GLY 85 HA3 0.01 0.03 0.40 -0.51 4.01 3.93 1t3vA17 VAL 86 H 0.06 0.44 -0.30 -0.55 8.24 7.90 1t3vA17 VAL 86 HA -0.02 0.28 0.56 -0.75 4.13 4.19 1t3vA17 VAL 86 HB 0.24 -0.14 0.02 -0.04 2.12 2.20 1t3vA17 VAL 86 HG13 -0.23 -0.03 -0.45 -0.04 0.97 0.21 1t3vA17 VAL 86 HG23 0.07 0.02 -0.36 -0.04 0.95 0.64 1t3vA17 LYS 87 H -0.08 0.50 0.31 -0.55 8.42 8.60 1t3vA17 LYS 87 HA -0.07 0.03 0.55 -0.75 4.32 4.08 1t3vA17 LYS 87 HB2 -0.05 0.10 0.15 -0.04 1.87 2.03 1t3vA17 LYS 87 HB3 -0.11 -0.03 0.12 -0.04 1.79 1.73 1t3vA17 LYS 87 HG2 -0.07 -0.11 0.02 -0.04 1.46 1.25 1t3vA17 LYS 87 HG3 -0.03 0.01 0.02 -0.04 1.46 1.43 1t3vA17 LYS 87 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.47 1t3vA17 LYS 87 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.48 1t3vA17 LYS 87 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 1t3vA17 LYS 87 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1t3vA17 VAL 88 H -0.12 0.15 0.09 -0.55 8.24 7.81 1t3vA17 VAL 88 HA -0.32 0.17 0.83 -0.75 4.13 4.06 1t3vA17 VAL 88 HB -0.16 -0.04 0.08 -0.04 2.12 1.96 1t3vA17 VAL 88 HG13 -0.25 -0.02 -0.22 -0.04 0.97 0.44 1t3vA17 VAL 88 HG23 -0.19 0.06 -0.27 -0.04 0.95 0.50 1t3vA17 ILE 89 H -0.23 0.62 0.23 -0.55 8.25 8.33 1t3vA17 ILE 89 HA -0.09 0.02 0.64 -0.75 4.18 4.00 1t3vA17 ILE 89 HB -0.17 0.10 0.18 -0.04 1.89 1.96 1t3vA17 ILE 89 HG12 -0.02 -0.11 -0.20 -0.04 1.49 1.12 1t3vA17 ILE 89 HG13 -0.13 -0.09 -0.20 -0.04 1.21 0.75 1t3vA17 ILE 89 HG23 -0.02 0.04 -0.25 -0.04 0.93 0.65 1t3vA17 ILE 89 HD13 -0.22 0.03 -0.09 -0.04 0.88 0.55 1t3vA17 LYS 90 H -0.05 0.23 0.17 -0.55 8.42 8.21 1t3vA17 LYS 90 HA -0.05 0.22 0.76 -0.75 4.32 4.48 1t3vA17 LYS 90 HB2 -0.02 0.04 0.09 -0.04 1.87 1.93 1t3vA17 LYS 90 HB3 -0.01 0.10 0.22 -0.04 1.79 2.06 1t3vA17 LYS 90 HG2 -0.11 -0.03 -0.11 -0.04 1.46 1.16 1t3vA17 LYS 90 HG3 -0.11 -0.02 -0.37 -0.04 1.46 0.91 1t3vA17 LYS 90 HD2 -0.29 -0.08 -0.24 -0.04 1.69 1.04 1t3vA17 LYS 90 HD3 -0.15 -0.06 -0.30 -0.04 1.68 1.12 1t3vA17 LYS 90 HE2 -0.30 0.00 0.04 -0.04 2.99 2.69 1t3vA17 LYS 90 HE3 -0.36 -0.05 0.01 -0.04 2.99 2.55 1t3vA17 GLY 91 H -0.00 0.36 0.26 -0.55 8.43 8.51 1t3vA17 GLY 91 HA2 0.01 -0.02 0.37 -0.51 4.01 3.87 1t3vA17 GLY 91 HA3 0.01 0.03 0.04 -0.51 4.01 3.59 1t3vA17 ALA 92 H -0.01 0.19 -0.24 -0.55 8.40 7.80 1t3vA17 ALA 92 HA 0.01 0.14 0.57 -0.75 4.34 4.30 1t3vA17 ALA 92 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.38 1t3vA17 SER 93 H 0.01 0.34 0.19 -0.55 8.46 8.45 1t3vA17 SER 93 HA 0.00 0.06 0.32 -0.75 4.49 4.13 1t3vA17 SER 93 HB2 0.00 -0.00 0.16 -0.04 3.95 4.07 1t3vA17 SER 93 HB3 0.00 0.11 -0.31 -0.04 3.93 3.69 1t3vA17 GLY 94 H 0.00 0.16 0.16 -0.55 8.43 8.22 1t3vA17 GLY 94 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 1t3vA17 GLY 94 HA3 0.01 0.16 0.79 -0.51 4.01 4.45 1t3vA17 THR 95 H 0.00 0.07 0.16 -0.55 8.28 7.98 1t3vA17 THR 95 HA 0.00 0.30 0.78 -0.75 4.39 4.72 1t3vA17 THR 95 HB -0.00 0.18 0.10 -0.04 4.32 4.56 1t3vA17 THR 95 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1t3vA17 VAL 96 H 0.00 0.55 0.19 -0.55 8.24 8.43 1t3vA17 VAL 96 HA 0.01 0.09 0.32 -0.75 4.13 3.79 1t3vA17 VAL 96 HB 0.01 0.06 0.27 -0.04 2.12 2.43 1t3vA17 VAL 96 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1t3vA17 VAL 96 HG23 0.02 0.07 0.03 -0.04 0.95 1.02 1t3vA17 GLU 97 H 0.01 0.33 -0.01 -0.55 8.60 8.38 1t3vA17 GLU 97 HA 0.02 0.11 0.30 -0.75 4.29 3.97 1t3vA17 GLU 97 HB2 0.01 0.05 0.02 -0.04 2.09 2.13 1t3vA17 GLU 97 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1t3vA17 GLU 97 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 1t3vA17 GLU 97 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1t3vA17 GLU 98 H 0.01 0.10 -0.58 -0.55 8.60 7.59 1t3vA17 GLU 98 HA 0.01 0.08 0.33 -0.75 4.29 3.96 1t3vA17 GLU 98 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1t3vA17 GLU 98 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1t3vA17 GLU 98 HG2 0.01 0.06 -0.13 -0.04 2.34 2.25 1t3vA17 GLU 98 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1t3vA17 VAL 99 H 0.02 0.59 0.00 -0.55 8.24 8.29 1t3vA17 VAL 99 HA 0.02 0.02 0.38 -0.75 4.13 3.80 1t3vA17 VAL 99 HB 0.01 0.12 0.07 -0.04 2.12 2.28 1t3vA17 VAL 99 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 1t3vA17 VAL 99 HG23 0.01 -0.04 -0.21 -0.04 0.95 0.67 1t3vA17 VAL 100 H 0.03 0.22 -0.76 -0.55 8.24 7.19 1t3vA17 VAL 100 HA 0.10 0.07 0.47 -0.75 4.13 4.01 1t3vA17 VAL 100 HB 0.04 0.09 0.07 -0.04 2.12 2.28 1t3vA17 VAL 100 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.88 1t3vA17 VAL 100 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1t3vA17 ASN 101 H 0.03 0.37 0.04 -0.55 8.53 8.43 1t3vA17 ASN 101 HA 0.02 0.05 0.51 -0.75 4.76 4.58 1t3vA17 ASN 101 HB2 0.02 0.06 0.27 -0.04 2.88 3.19 1t3vA17 ASN 101 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 1t3vA17 ASN 101 HD21 0.00 0.01 0.06 -0.04 7.03 7.06 1t3vA17 ASN 101 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1t3vA17 GLN 102 H 0.03 0.65 -0.15 -0.55 8.47 8.46 1t3vA17 GLN 102 HA 0.01 0.02 0.20 -0.75 4.36 3.83 1t3vA17 GLN 102 HB2 0.04 0.15 0.08 -0.04 2.15 2.39 1t3vA17 GLN 102 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.94 1t3vA17 GLN 102 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 1t3vA17 GLN 102 HG3 0.02 -0.01 -0.07 -0.04 2.39 2.28 1t3vA17 GLN 102 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 1t3vA17 GLN 102 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1t3vA17 TYR 103 H 0.14 0.40 -0.25 -0.55 8.29 8.03 1t3vA17 TYR 103 HA -0.01 0.01 0.61 -0.75 4.56 4.40 1t3vA17 TYR 103 HB2 -0.02 -0.03 0.09 -0.04 3.06 3.06 1t3vA17 TYR 103 HB3 -0.02 0.12 0.17 -0.04 2.98 3.22 1t3vA17 TYR 103 HD2 -0.02 0.06 -0.05 -0.04 7.15 7.09 1t3vA17 TYR 103 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 1t3vA17 LEU 104 H 0.02 0.63 -0.03 -0.55 8.37 8.45 1t3vA17 LEU 104 HA -0.37 0.01 0.37 -0.75 4.35 3.61 1t3vA17 LEU 104 HB2 -0.02 0.06 0.17 -0.04 1.64 1.81 1t3vA17 LEU 104 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.60 1t3vA17 LEU 104 HG 0.11 0.09 0.02 -0.04 1.64 1.81 1t3vA17 LEU 104 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1t3vA17 LEU 104 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1t3vA17 SER 105 H -0.07 0.43 -0.39 -0.55 8.46 7.89 1t3vA17 SER 105 HA -0.06 0.09 0.59 -0.75 4.49 4.35 1t3vA17 SER 105 HB2 -0.03 0.09 0.04 -0.04 3.95 4.01 1t3vA17 SER 105 HB3 -0.02 -0.05 0.03 -0.04 3.93 3.85 1t3vA17 GLY 106 H -0.16 0.51 -0.39 -0.55 8.43 7.84 1t3vA17 GLY 106 HA2 -0.12 0.07 0.30 -0.51 4.01 3.75 1t3vA17 GLY 106 HA3 -0.07 0.03 0.37 -0.51 4.01 3.83 1t3vA17 GLN 107 H -0.02 0.36 -0.14 -0.55 8.47 8.12 1t3vA17 GLN 107 HA -0.00 0.06 0.52 -0.75 4.36 4.18 1t3vA17 GLN 107 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1t3vA17 GLN 107 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.93 1t3vA17 GLN 107 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.36 1t3vA17 GLN 107 HG3 0.00 -0.09 0.00 -0.04 2.39 2.26 1t3vA17 GLN 107 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1t3vA17 GLN 107 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1t3vA17 LEU 108 H 0.04 0.24 -0.10 -0.55 8.37 8.00 1t3vA17 LEU 108 HA 0.04 0.05 0.30 -0.75 4.35 3.99 1t3vA17 LEU 108 HB2 0.10 -0.05 -0.25 -0.04 1.64 1.41 1t3vA17 LEU 108 HB3 0.17 -0.00 -0.10 -0.04 1.64 1.66 1t3vA17 LEU 108 HG 0.03 0.09 -0.04 -0.04 1.64 1.67 1t3vA17 LEU 108 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 1t3vA17 LEU 108 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 1t3vA17 LYS 109 H 0.03 0.25 0.21 -0.55 8.42 8.36 1t3vA17 LYS 109 HA 0.06 0.15 0.77 -0.75 4.32 4.54 1t3vA17 LYS 109 HB2 0.03 0.21 -0.25 -0.04 1.87 1.82 1t3vA17 LYS 109 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 1t3vA17 LYS 109 HG2 0.02 0.04 0.00 -0.04 1.46 1.48 1t3vA17 LYS 109 HG3 0.02 -0.23 0.08 -0.04 1.46 1.30 1t3vA17 LYS 109 HD2 0.05 0.19 0.09 -0.04 1.69 1.98 1t3vA17 LYS 109 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 1t3vA17 LYS 109 HE2 0.03 -0.16 0.06 -0.04 2.99 2.89 1t3vA17 LYS 109 HE3 0.04 0.06 0.03 -0.04 2.99 3.08 1t3vA17 ASP 110 H 0.01 0.22 0.13 -0.55 8.40 8.21 1t3vA17 ASP 110 HA -0.03 0.03 0.64 -0.75 4.63 4.51 1t3vA17 ASP 110 HB2 -0.06 0.17 0.23 -0.04 2.71 3.01 1t3vA17 ASP 110 HB3 -0.05 -0.02 -0.07 -0.04 2.70 2.52 1t3vA17 SER 111 H 0.02 0.13 -0.53 -0.55 8.46 7.52 1t3vA17 SER 111 HA 0.04 0.09 0.24 -0.75 4.49 4.10 1t3vA17 SER 111 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 1t3vA17 SER 111 HB3 0.02 0.00 0.02 -0.04 3.93 3.94 1t3vA17 ASP 112 H 0.06 0.59 -0.06 -0.55 8.40 8.44 1t3vA17 ASP 112 HA 0.08 0.09 0.61 -0.75 4.63 4.65 1t3vA17 ASP 112 HB2 0.05 0.11 -0.21 -0.04 2.71 2.61 1t3vA17 ASP 112 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.66 1t3vA17 TYR 113 H 0.13 0.32 0.10 -0.55 8.29 8.29 1t3vA17 TYR 113 HA 0.01 0.05 0.18 -0.75 4.56 4.05 1t3vA17 TYR 113 HB2 0.01 0.17 -0.15 -0.04 3.06 3.05 1t3vA17 TYR 113 HB3 0.01 0.02 -0.02 -0.04 2.98 2.95 1t3vA17 TYR 113 HD2 0.02 0.15 0.10 -0.04 7.15 7.38 1t3vA17 TYR 113 HE2 0.06 0.03 0.01 -0.04 6.85 6.90 1t3vA17 GLU 114 H -0.56 0.17 0.09 -0.55 8.60 7.75 1t3vA17 GLU 114 HA -0.20 -0.01 0.28 -0.75 4.29 3.61 1t3vA17 GLU 114 HB2 0.03 0.15 -0.07 -0.04 2.09 2.16 1t3vA17 GLU 114 HB3 -0.02 0.02 0.17 -0.04 1.99 2.12 1t3vA17 GLU 114 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 1t3vA17 GLU 114 HG3 0.21 0.00 -0.17 -0.04 2.34 2.35 1t3vA17 VAL 115 H -0.11 0.03 -0.65 -0.55 8.24 6.97 1t3vA17 VAL 115 HA 0.02 0.18 0.45 -0.75 4.13 4.02 1t3vA17 VAL 115 HB 0.02 0.16 -0.11 -0.04 2.12 2.14 1t3vA17 VAL 115 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1t3vA17 VAL 115 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1t3vA17 HIS 116 H -0.02 0.21 -0.48 -0.55 8.41 7.57 1t3vA17 HIS 116 HA -0.05 -0.01 0.34 -0.75 4.63 4.16 1t3vA17 HIS 116 HB2 -0.02 -0.02 -0.22 -0.04 3.26 2.96 1t3vA17 HIS 116 HB3 -0.03 0.08 0.26 -0.04 3.20 3.47 1t3vA17 HIS 116 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 1t3vA17 HIS 116 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.70 1t3vA17 ASP 117 H -0.21 0.18 0.09 -0.55 8.40 7.91 1t3vA17 ASP 117 HA -0.20 0.21 0.66 -0.75 4.63 4.54 1t3vA17 ASP 117 HB2 -0.28 0.05 -0.44 -0.04 2.71 2.00 1t3vA17 ASP 117 HB3 -0.37 -0.02 -0.09 -0.04 2.70 2.18 1t3vA17 HIS 118 H -0.49 0.05 0.12 -0.55 8.41 7.55 1t3vA17 HIS 118 HA -0.10 0.10 0.20 -0.75 4.63 4.08 1t3vA17 HIS 118 HB2 0.02 0.01 0.01 -0.04 3.26 3.26 1t3vA17 HIS 118 HB3 -0.06 0.17 0.22 -0.04 3.20 3.48 1t3vA17 HIS 118 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.84 1t3vA17 HIS 118 HE1 -0.01 0.05 -0.05 -0.04 7.75 7.70 1t3vA17 HIS 119 H -0.44 0.08 0.17 -0.55 8.41 7.67 1t3vA17 HIS 119 HA -0.09 0.06 0.40 -0.75 4.63 4.25 1t3vA17 HIS 119 HB2 0.01 -0.05 0.00 -0.04 3.26 3.19 1t3vA17 HIS 119 HB3 0.03 0.07 0.12 -0.04 3.20 3.38 1t3vA17 HIS 119 HD2 -0.13 0.03 0.12 -0.04 6.97 6.93 1t3vA17 HIS 119 HE1 0.03 0.06 0.00 -0.04 7.75 7.80 1t3vA17 HIS 120 H 0.08 0.10 0.08 -0.55 8.41 8.13 1t3vA17 HIS 120 HA 0.10 0.19 0.85 -0.75 4.63 5.01 1t3vA17 HIS 120 HB2 0.07 -0.01 0.04 -0.04 3.26 3.32 1t3vA17 HIS 120 HB3 0.11 0.00 -0.10 -0.04 3.20 3.16 1t3vA17 HIS 120 HD2 0.06 -0.02 -0.05 -0.04 6.97 6.92 1t3vA17 HIS 120 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1t3vA17 HIS 121 H 0.29 0.13 -0.11 -0.55 8.41 8.17 1t3vA17 HIS 121 HA 0.27 0.07 0.17 -0.75 4.63 4.38 1t3vA17 HIS 121 HB2 0.09 -0.01 0.04 -0.04 3.26 3.35 1t3vA17 HIS 121 HB3 0.10 0.00 0.19 -0.04 3.20 3.45 1t3vA17 HIS 121 HD2 0.01 0.05 0.06 -0.04 6.97 7.03 1t3vA17 HIS 121 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 1t3vA17 GLU 122 H 0.24 0.28 0.20 -0.55 8.60 8.78 1t3vA17 GLU 122 HA 0.14 0.10 0.79 -0.75 4.29 4.57 1t3vA17 GLU 122 HB2 0.17 -0.02 -0.17 -0.04 2.09 2.03 1t3vA17 GLU 122 HB3 0.14 0.03 0.08 -0.04 1.99 2.20 1t3vA17 GLU 122 HG2 0.14 0.11 -0.02 -0.04 2.34 2.53 1t3vA17 GLU 122 HG3 0.12 -0.02 0.03 -0.04 2.34 2.43 1t3vA17 HIS 123 H 0.30 0.09 0.15 -0.55 8.41 8.40 1t3vA17 HIS 123 HA 0.08 0.13 0.55 -0.75 4.63 4.63 1t3vA17 HIS 123 HB2 0.05 -0.01 0.17 -0.04 3.26 3.42 1t3vA17 HIS 123 HB3 0.02 -0.01 0.12 -0.04 3.20 3.29 1t3vA17 HIS 123 HD2 0.01 -0.05 0.04 -0.04 6.97 6.93 1t3vA17 HIS 123 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1t3vA17 HIS 124 H -0.09 0.11 0.05 -0.55 8.41 7.94 1t3vA17 HIS 124 HA -0.16 0.21 0.48 -0.75 4.63 4.40 1t3vA17 HIS 124 HB2 -0.13 0.02 0.08 -0.04 3.26 3.19 1t3vA17 HIS 124 HB3 -0.21 -0.02 0.09 -0.04 3.20 3.01 1t3vA17 HIS 124 HD2 -0.15 0.05 0.05 -0.04 6.97 6.87 1t3vA17 HIS 124 HE1 -0.52 -0.01 0.00 -0.04 7.75 7.17