============================================================================= 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 3.448 15.207 3.968 -99.200 -91.000 PHE 21 1.000 2.313 6.766 -2.941 -99.200 -91.000 TYR 26 0.840 12.511 3.658 5.096 -99.200 -91.000 PHE 27 1.000 5.962 4.556 -1.742 -99.200 -91.000 PHE 29 1.000 2.938 -1.472 -3.102 -99.200 -91.000 HIS 51 0.900 15.845 12.587 -11.367 -99.200 -91.000 HIS 53 0.900 10.380 15.115 -13.439 -99.200 -91.000 PHE 59 1.000 9.725 1.086 -5.940 -99.200 -91.000 PHE 81 1.000 -7.309 5.649 -8.665 -99.200 -91.000 TYR 103 0.840 -8.820 -3.494 2.645 -99.200 -91.000 TYR 113 0.840 -10.877 12.840 -5.197 -99.200 -91.000 HIS 116 0.900 -19.725 10.808 -15.059 -99.200 -91.000 HIS 118 0.900 -12.197 20.162 -13.495 -99.200 -91.000 HIS 119 0.900 -10.494 15.980 -19.049 -99.200 -91.000 HIS 120 0.900 -4.463 21.171 -14.955 -99.200 -91.000 HIS 121 0.900 -4.444 19.143 -21.708 -99.200 -91.000 HIS 123 0.900 1.872 14.937 -18.300 -99.200 -91.000 HIS 124 0.900 -0.989 8.645 -21.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3vA10 MET 1 HA -0.03 -0.02 0.19 -0.75 4.52 3.90 1t3vA10 MET 1 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1t3vA10 MET 1 HB3 0.01 -0.01 -0.00 -0.04 2.03 1.99 1t3vA10 MET 1 HG2 0.01 -0.02 -0.33 -0.04 2.63 2.26 1t3vA10 MET 1 HG3 -0.03 0.02 -0.36 -0.04 2.56 2.14 1t3vA10 MET 1 HE3 0.06 -0.00 -0.07 -0.04 2.10 2.04 1t3vA10 ILE 2 H -0.06 0.09 0.21 -0.55 8.25 7.94 1t3vA10 ILE 2 HA -0.02 0.26 0.82 -0.75 4.18 4.48 1t3vA10 ILE 2 HB -0.32 -0.17 0.02 -0.04 1.89 1.38 1t3vA10 ILE 2 HG12 -0.11 0.02 -0.16 -0.04 1.49 1.20 1t3vA10 ILE 2 HG13 -0.15 0.05 -0.14 -0.04 1.21 0.93 1t3vA10 ILE 2 HG23 -0.23 -0.01 -0.12 -0.04 0.93 0.53 1t3vA10 ILE 2 HD13 -0.28 0.02 -0.18 -0.04 0.88 0.40 1t3vA10 ILE 3 H 0.13 0.84 0.16 -0.55 8.25 8.83 1t3vA10 ILE 3 HA 0.01 0.13 0.61 -0.75 4.18 4.18 1t3vA10 ILE 3 HB 0.01 -0.03 0.01 -0.04 1.89 1.84 1t3vA10 ILE 3 HG12 -0.27 -0.02 -0.26 -0.04 1.49 0.91 1t3vA10 ILE 3 HG13 -0.07 -0.03 -0.78 -0.04 1.21 0.29 1t3vA10 ILE 3 HG23 -0.13 -0.01 -0.24 -0.04 0.93 0.50 1t3vA10 ILE 3 HD13 -0.01 0.02 -0.37 -0.04 0.88 0.48 1t3vA10 ALA 4 H 0.10 0.57 0.27 -0.55 8.40 8.80 1t3vA10 ALA 4 HA -0.42 0.12 0.73 -0.75 4.34 4.01 1t3vA10 ALA 4 HB3 -0.78 0.02 0.01 -0.04 1.41 0.61 1t3vA10 ILE 5 H -0.14 0.15 -0.07 -0.55 8.25 7.64 1t3vA10 ILE 5 HA 0.01 0.39 0.82 -0.75 4.18 4.64 1t3vA10 ILE 5 HB 0.02 -0.05 0.12 -0.04 1.89 1.93 1t3vA10 ILE 5 HG12 -0.02 0.08 -0.07 -0.04 1.49 1.44 1t3vA10 ILE 5 HG13 -0.02 0.03 -0.69 -0.04 1.21 0.49 1t3vA10 ILE 5 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1t3vA10 ILE 5 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1t3vA10 PRO 6 HA 0.29 0.25 0.81 -0.51 4.44 5.29 1t3vA10 PRO 6 HB2 0.13 -0.03 -0.16 -0.04 2.28 2.18 1t3vA10 PRO 6 HB3 0.33 0.05 0.09 -0.04 2.02 2.45 1t3vA10 PRO 6 HG2 0.13 0.09 0.09 -0.04 2.03 2.30 1t3vA10 PRO 6 HG3 0.32 -0.09 0.04 -0.04 2.03 2.26 1t3vA10 PRO 6 HD2 0.09 0.25 0.35 -0.04 3.68 4.33 1t3vA10 PRO 6 HD3 0.21 0.11 0.06 -0.04 3.65 4.00 1t3vA10 VAL 7 H 0.10 0.45 0.23 -0.55 8.24 8.47 1t3vA10 VAL 7 HA 0.05 0.12 0.90 -0.75 4.13 4.44 1t3vA10 VAL 7 HB 0.03 0.06 -0.03 -0.04 2.12 2.14 1t3vA10 VAL 7 HG13 0.04 0.01 -0.47 -0.04 0.97 0.51 1t3vA10 VAL 7 HG23 0.08 -0.04 -0.17 -0.04 0.95 0.79 1t3vA10 SER 8 H 0.04 0.77 0.16 -0.55 8.46 8.88 1t3vA10 SER 8 HA 0.06 0.03 0.59 -0.75 4.49 4.41 1t3vA10 SER 8 HB2 0.03 0.08 0.09 -0.04 3.95 4.10 1t3vA10 SER 8 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 1t3vA10 GLU 9 H 0.04 0.24 -0.13 -0.55 8.60 8.19 1t3vA10 GLU 9 HA 0.10 0.15 0.54 -0.75 4.29 4.32 1t3vA10 GLU 9 HB2 -0.03 -0.02 -0.13 -0.04 2.09 1.87 1t3vA10 GLU 9 HB3 -0.08 0.02 -0.15 -0.04 1.99 1.74 1t3vA10 GLU 9 HG2 0.04 0.01 -0.52 -0.04 2.34 1.83 1t3vA10 GLU 9 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1t3vA10 ASN 10 H -0.73 0.25 -0.02 -0.55 8.53 7.48 1t3vA10 ASN 10 HA -0.34 0.07 0.64 -0.75 4.76 4.38 1t3vA10 ASN 10 HB2 -1.45 0.04 -0.02 -0.04 2.88 1.41 1t3vA10 ASN 10 HB3 -0.58 0.04 0.16 -0.04 2.79 2.37 1t3vA10 ASN 10 HD21 -0.07 -0.04 -0.09 -0.04 7.03 6.80 1t3vA10 ASN 10 HD22 -0.01 0.38 0.03 -0.04 7.74 8.10 1t3vA10 ARG 11 H -0.12 0.28 -0.02 -0.55 8.46 8.06 1t3vA10 ARG 11 HA -0.08 0.23 0.60 -0.75 4.34 4.33 1t3vA10 ARG 11 HB2 -0.04 0.05 -0.46 -0.04 1.90 1.41 1t3vA10 ARG 11 HB3 -0.04 -0.00 -0.05 -0.04 1.80 1.67 1t3vA10 ARG 11 HG2 -0.08 0.15 -0.43 -0.04 1.67 1.27 1t3vA10 ARG 11 HG3 -0.07 -0.03 -0.45 -0.04 1.67 1.08 1t3vA10 ARG 11 HD2 -0.02 0.06 -0.09 -0.04 3.22 3.13 1t3vA10 ARG 11 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1t3vA10 GLY 12 H -0.07 0.14 -0.16 -0.55 8.43 7.80 1t3vA10 GLY 12 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 1t3vA10 GLY 12 HA3 -0.01 0.03 0.32 -0.51 4.01 3.83 1t3vA10 LYS 13 H -0.00 0.16 0.21 -0.55 8.42 8.23 1t3vA10 LYS 13 HA 0.01 0.05 0.55 -0.75 4.32 4.18 1t3vA10 LYS 13 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1t3vA10 LYS 13 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 1t3vA10 LYS 13 HG2 -0.00 -0.05 0.20 -0.04 1.46 1.57 1t3vA10 LYS 13 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 1t3vA10 LYS 13 HD2 0.00 0.04 0.02 -0.04 1.69 1.70 1t3vA10 LYS 13 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1t3vA10 LYS 13 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1t3vA10 LYS 13 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1t3vA10 ASP 14 H -0.01 0.18 0.04 -0.55 8.40 8.06 1t3vA10 ASP 14 HA -0.00 0.00 0.35 -0.75 4.63 4.22 1t3vA10 ASP 14 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 1t3vA10 ASP 14 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 1t3vA10 SER 15 H -0.01 0.23 -1.03 -0.55 8.46 7.10 1t3vA10 SER 15 HA -0.03 0.06 0.36 -0.75 4.49 4.13 1t3vA10 SER 15 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1t3vA10 SER 15 HB3 -0.01 0.11 0.04 -0.04 3.93 4.03 1t3vA10 PRO 16 HA 0.00 0.18 0.80 -0.51 4.44 4.91 1t3vA10 PRO 16 HB2 0.00 0.08 0.09 -0.04 2.28 2.41 1t3vA10 PRO 16 HB3 0.00 0.03 0.15 -0.04 2.02 2.17 1t3vA10 PRO 16 HG2 0.01 -0.09 0.14 -0.04 2.03 2.04 1t3vA10 PRO 16 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1t3vA10 PRO 16 HD2 -0.01 -0.05 0.25 -0.04 3.68 3.83 1t3vA10 PRO 16 HD3 -0.01 0.33 0.32 -0.04 3.65 4.25 1t3vA10 ILE 17 H 0.01 0.33 0.25 -0.55 8.25 8.29 1t3vA10 ILE 17 HA 0.03 0.15 0.47 -0.75 4.18 4.07 1t3vA10 ILE 17 HB 0.01 -0.06 -0.03 -0.04 1.89 1.78 1t3vA10 ILE 17 HG12 0.01 0.11 -0.01 -0.04 1.49 1.56 1t3vA10 ILE 17 HG13 0.03 0.20 0.14 -0.04 1.21 1.54 1t3vA10 ILE 17 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 1t3vA10 ILE 17 HD13 0.01 -0.02 -0.22 -0.04 0.88 0.61 1t3vA10 SER 18 H 0.04 0.71 0.24 -0.55 8.46 8.90 1t3vA10 SER 18 HA -0.00 0.16 0.72 -0.75 4.49 4.61 1t3vA10 SER 18 HB2 0.04 0.02 -0.60 -0.04 3.95 3.36 1t3vA10 SER 18 HB3 0.04 -0.05 -0.41 -0.04 3.93 3.47 1t3vA10 GLU 19 H -0.14 0.16 0.10 -0.55 8.60 8.18 1t3vA10 GLU 19 HA -0.13 0.13 0.66 -0.75 4.29 4.20 1t3vA10 GLU 19 HB2 -0.30 0.10 0.05 -0.04 2.09 1.91 1t3vA10 GLU 19 HB3 -1.19 0.02 0.14 -0.04 1.99 0.92 1t3vA10 GLU 19 HG2 -0.42 -0.05 -0.24 -0.04 2.34 1.58 1t3vA10 GLU 19 HG3 -0.17 -0.07 0.07 -0.04 2.34 2.12 1t3vA10 HIS 20 H -0.10 0.18 -0.02 -0.55 8.41 7.92 1t3vA10 HIS 20 HA 0.09 0.07 0.35 -0.75 4.63 4.38 1t3vA10 HIS 20 HB2 0.03 0.10 0.10 -0.04 3.26 3.46 1t3vA10 HIS 20 HB3 0.05 0.05 -0.01 -0.04 3.20 3.24 1t3vA10 HIS 20 HD2 0.03 0.07 -0.05 -0.04 6.97 6.97 1t3vA10 HIS 20 HE1 0.01 0.05 0.04 -0.04 7.75 7.81 1t3vA10 PHE 21 H 0.26 0.27 0.22 -0.55 8.34 8.54 1t3vA10 PHE 21 HA 0.22 0.09 0.29 -0.75 4.62 4.46 1t3vA10 PHE 21 HB2 0.07 0.05 0.12 -0.04 3.15 3.34 1t3vA10 PHE 21 HB3 0.09 -0.12 0.12 -0.04 3.06 3.11 1t3vA10 PHE 21 HD2 0.05 -0.03 -0.17 -0.04 7.28 7.09 1t3vA10 PHE 21 HE2 -0.38 0.01 -0.15 -0.04 7.38 6.81 1t3vA10 PHE 21 HZ -0.41 0.05 -0.12 -0.04 7.32 6.79 1t3vA10 GLY 22 H 0.31 0.01 -0.35 -0.55 8.43 7.85 1t3vA10 GLY 22 HA2 0.17 0.03 0.22 -0.51 4.01 3.92 1t3vA10 GLY 22 HA3 0.17 -0.02 0.20 -0.51 4.01 3.85 1t3vA10 ARG 23 H 0.04 0.49 -0.57 -0.55 8.46 7.86 1t3vA10 ARG 23 HA -0.10 0.23 0.58 -0.75 4.34 4.29 1t3vA10 ARG 23 HB2 -0.05 0.10 0.29 -0.04 1.90 2.20 1t3vA10 ARG 23 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 1t3vA10 ARG 23 HG2 0.05 0.06 0.02 -0.04 1.67 1.76 1t3vA10 ARG 23 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.62 1t3vA10 ARG 23 HD2 0.02 -0.09 -0.26 -0.04 3.22 2.84 1t3vA10 ARG 23 HD3 -0.07 -0.07 -0.06 -0.04 3.22 2.98 1t3vA10 ALA 24 H -0.25 0.33 0.01 -0.55 8.40 7.94 1t3vA10 ALA 24 HA -0.08 0.08 0.71 -0.75 4.34 4.30 1t3vA10 ALA 24 HB3 -0.27 -0.03 0.06 -0.04 1.41 1.13 1t3vA10 PRO 25 HA -0.39 0.01 0.46 -0.51 4.44 4.01 1t3vA10 PRO 25 HB2 -0.62 -0.04 -0.01 -0.04 2.28 1.56 1t3vA10 PRO 25 HB3 -0.22 0.01 0.10 -0.04 2.02 1.86 1t3vA10 PRO 25 HG2 0.15 0.06 -0.06 -0.04 2.03 2.14 1t3vA10 PRO 25 HG3 0.02 0.13 0.15 -0.04 2.03 2.29 1t3vA10 PRO 25 HD2 -0.03 0.16 0.28 -0.04 3.68 4.05 1t3vA10 PRO 25 HD3 -0.07 0.19 0.19 -0.04 3.65 3.92 1t3vA10 TYR 26 H -0.12 0.33 -0.09 -0.55 8.29 7.85 1t3vA10 TYR 26 HA -0.16 0.11 0.70 -0.75 4.56 4.45 1t3vA10 TYR 26 HB2 -0.03 -0.05 -0.27 -0.04 3.06 2.66 1t3vA10 TYR 26 HB3 -0.01 0.08 -0.22 -0.04 2.98 2.79 1t3vA10 TYR 26 HD2 -0.04 0.06 -0.37 -0.04 7.15 6.77 1t3vA10 TYR 26 HE2 -0.03 0.07 -0.03 -0.04 6.85 6.82 1t3vA10 PHE 27 H 0.22 0.75 0.10 -0.55 8.34 8.86 1t3vA10 PHE 27 HA -0.05 0.15 0.84 -0.75 4.62 4.81 1t3vA10 PHE 27 HB2 0.11 0.06 0.09 -0.04 3.15 3.37 1t3vA10 PHE 27 HB3 -0.23 -0.00 -0.01 -0.04 3.06 2.77 1t3vA10 PHE 27 HD2 0.08 0.01 -0.05 -0.04 7.28 7.28 1t3vA10 PHE 27 HE2 -0.47 -0.02 -0.03 -0.04 7.38 6.82 1t3vA10 PHE 27 HZ -1.32 0.02 -0.11 -0.04 7.32 5.88 1t3vA10 ALA 28 H 0.13 0.65 0.17 -0.55 8.40 8.81 1t3vA10 ALA 28 HA 0.12 0.05 0.72 -0.75 4.34 4.48 1t3vA10 ALA 28 HB3 0.06 -0.00 0.13 -0.04 1.41 1.55 1t3vA10 PHE 29 H 0.23 0.73 0.22 -0.55 8.34 8.96 1t3vA10 PHE 29 HA 0.01 0.23 0.78 -0.75 4.62 4.88 1t3vA10 PHE 29 HB2 0.05 0.08 0.25 -0.04 3.15 3.48 1t3vA10 PHE 29 HB3 0.00 0.02 0.08 -0.04 3.06 3.13 1t3vA10 PHE 29 HD2 -0.04 0.02 -0.23 -0.04 7.28 6.98 1t3vA10 PHE 29 HE2 -0.16 0.02 -0.01 -0.04 7.38 7.19 1t3vA10 PHE 29 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 1t3vA10 VAL 30 H 0.14 0.68 0.27 -0.55 8.24 8.79 1t3vA10 VAL 30 HA 0.07 0.00 0.85 -0.75 4.13 4.31 1t3vA10 VAL 30 HB 0.04 0.03 0.07 -0.04 2.12 2.22 1t3vA10 VAL 30 HG13 0.04 0.06 0.14 -0.04 0.97 1.17 1t3vA10 VAL 30 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1t3vA10 LYS 31 H 0.04 0.42 0.33 -0.55 8.42 8.65 1t3vA10 LYS 31 HA 0.01 0.20 0.95 -0.75 4.32 4.72 1t3vA10 LYS 31 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 1t3vA10 LYS 31 HB3 -0.00 0.08 0.17 -0.04 1.79 2.00 1t3vA10 LYS 31 HG2 -0.02 0.07 -0.24 -0.04 1.46 1.23 1t3vA10 LYS 31 HG3 0.02 -0.10 -0.38 -0.04 1.46 0.96 1t3vA10 LYS 31 HD2 -0.03 -0.02 -0.17 -0.04 1.69 1.43 1t3vA10 LYS 31 HD3 -0.00 -0.09 -0.15 -0.04 1.68 1.40 1t3vA10 LYS 31 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.92 1t3vA10 LYS 31 HE3 -0.05 0.07 -0.10 -0.04 2.99 2.87 1t3vA10 VAL 32 H 0.01 0.47 0.24 -0.55 8.24 8.41 1t3vA10 VAL 32 HA 0.03 0.08 -0.08 -0.75 4.13 3.41 1t3vA10 VAL 32 HB 0.06 0.05 -0.12 -0.04 2.12 2.06 1t3vA10 VAL 32 HG13 0.05 0.04 -0.17 -0.04 0.97 0.85 1t3vA10 VAL 32 HG23 0.06 -0.06 -0.46 -0.04 0.95 0.45 1t3vA10 LYS 33 H 0.02 0.73 0.04 -0.55 8.42 8.66 1t3vA10 LYS 33 HA 0.01 0.16 0.71 -0.75 4.32 4.44 1t3vA10 LYS 33 HB2 0.01 0.06 0.00 -0.04 1.87 1.90 1t3vA10 LYS 33 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 1t3vA10 LYS 33 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1t3vA10 LYS 33 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 1t3vA10 LYS 33 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1t3vA10 LYS 33 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1t3vA10 LYS 33 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1t3vA10 LYS 33 HE3 0.00 0.09 0.10 -0.04 2.99 3.14 1t3vA10 ASN 34 H 0.01 0.23 0.03 -0.55 8.53 8.25 1t3vA10 ASN 34 HA 0.01 0.08 0.37 -0.75 4.76 4.46 1t3vA10 ASN 34 HB2 0.01 0.01 0.04 -0.04 2.88 2.89 1t3vA10 ASN 34 HB3 0.01 0.03 0.03 -0.04 2.79 2.81 1t3vA10 ASN 34 HD21 0.00 -0.08 0.07 -0.04 7.03 6.98 1t3vA10 ASN 34 HD22 0.00 0.02 -0.01 -0.04 7.74 7.70 1t3vA10 ASN 35 H 0.01 0.19 0.39 -0.55 8.53 8.57 1t3vA10 ASN 35 HA 0.02 0.19 0.69 -0.75 4.76 4.91 1t3vA10 ASN 35 HB2 0.00 -0.06 0.03 -0.04 2.88 2.82 1t3vA10 ASN 35 HB3 0.00 -0.00 0.16 -0.04 2.79 2.91 1t3vA10 ASN 35 HD21 -0.02 0.01 0.06 -0.04 7.03 7.03 1t3vA10 ASN 35 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 1t3vA10 ALA 36 H 0.02 0.54 0.20 -0.55 8.40 8.62 1t3vA10 ALA 36 HA 0.02 0.24 0.96 -0.75 4.34 4.81 1t3vA10 ALA 36 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 1t3vA10 ILE 37 H 0.02 0.16 0.12 -0.55 8.25 8.01 1t3vA10 ILE 37 HA 0.03 0.30 0.19 -0.75 4.18 3.95 1t3vA10 ILE 37 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 1t3vA10 ILE 37 HG12 0.03 -0.06 0.02 -0.04 1.49 1.44 1t3vA10 ILE 37 HG13 0.04 0.11 0.06 -0.04 1.21 1.37 1t3vA10 ILE 37 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 1t3vA10 ILE 37 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 1t3vA10 ALA 38 H 0.02 0.02 -0.52 -0.55 8.40 7.36 1t3vA10 ALA 38 HA 0.01 -0.02 0.30 -0.75 4.34 3.88 1t3vA10 ALA 38 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 1t3vA10 ASP 39 H 0.02 0.79 -0.22 -0.55 8.40 8.45 1t3vA10 ASP 39 HA 0.02 0.06 0.62 -0.75 4.63 4.57 1t3vA10 ASP 39 HB2 0.01 0.02 -0.47 -0.04 2.71 2.23 1t3vA10 ASP 39 HB3 0.01 0.04 -0.18 -0.04 2.70 2.53 1t3vA10 ILE 40 H 0.03 0.26 0.17 -0.55 8.25 8.16 1t3vA10 ILE 40 HA 0.05 0.16 0.82 -0.75 4.18 4.46 1t3vA10 ILE 40 HB 0.03 -0.01 0.03 -0.04 1.89 1.90 1t3vA10 ILE 40 HG12 0.03 0.02 -0.56 -0.04 1.49 0.93 1t3vA10 ILE 40 HG13 0.02 -0.04 -0.14 -0.04 1.21 1.02 1t3vA10 ILE 40 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.70 1t3vA10 ILE 40 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 1t3vA10 SER 41 H 0.10 0.65 0.06 -0.55 8.46 8.72 1t3vA10 SER 41 HA 0.09 0.07 0.50 -0.75 4.49 4.39 1t3vA10 SER 41 HB2 0.13 0.22 0.21 -0.04 3.95 4.47 1t3vA10 SER 41 HB3 0.16 -0.06 0.15 -0.04 3.93 4.14 1t3vA10 VAL 42 H 0.07 0.17 -0.08 -0.55 8.24 7.85 1t3vA10 VAL 42 HA 0.14 0.27 0.96 -0.75 4.13 4.74 1t3vA10 VAL 42 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 1t3vA10 VAL 42 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1t3vA10 VAL 42 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 1t3vA10 GLU 43 H 0.22 0.59 0.08 -0.55 8.60 8.94 1t3vA10 GLU 43 HA 0.16 0.09 0.77 -0.75 4.29 4.55 1t3vA10 GLU 43 HB2 0.37 0.06 0.08 -0.04 2.09 2.56 1t3vA10 GLU 43 HB3 0.25 0.04 0.08 -0.04 1.99 2.32 1t3vA10 GLU 43 HG2 0.16 -0.12 -0.26 -0.04 2.34 2.08 1t3vA10 GLU 43 HG3 0.24 0.09 -0.01 -0.04 2.34 2.61 1t3vA10 GLU 44 H 0.14 0.11 0.13 -0.55 8.60 8.43 1t3vA10 GLU 44 HA 0.03 0.09 0.63 -0.75 4.29 4.29 1t3vA10 GLU 44 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.00 1t3vA10 GLU 44 HB3 -0.13 0.14 0.02 -0.04 1.99 1.98 1t3vA10 GLU 44 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1t3vA10 GLU 44 HG3 0.23 0.01 0.07 -0.04 2.34 2.61 1t3vA10 ASN 45 H -0.37 0.51 0.27 -0.55 8.53 8.39 1t3vA10 ASN 45 HA -0.31 0.17 0.68 -0.75 4.76 4.55 1t3vA10 ASN 45 HB2 -0.57 0.10 -0.24 -0.04 2.88 2.13 1t3vA10 ASN 45 HB3 -0.37 -0.17 0.03 -0.04 2.79 2.24 1t3vA10 ASN 45 HD21 -1.37 0.13 -0.15 -0.04 7.03 5.59 1t3vA10 ASN 45 HD22 -0.99 -0.04 -0.09 -0.04 7.74 6.58 1t3vA10 PRO 46 HA -0.22 0.14 0.52 -0.51 4.44 4.37 1t3vA10 PRO 46 HB2 -0.18 0.00 0.02 -0.04 2.28 2.08 1t3vA10 PRO 46 HB3 -0.34 0.06 0.07 -0.04 2.02 1.77 1t3vA10 PRO 46 HG2 -0.27 -0.01 -0.04 -0.04 2.03 1.66 1t3vA10 PRO 46 HG3 -0.91 0.07 0.04 -0.04 2.03 1.19 1t3vA10 PRO 46 HD2 -0.51 0.08 0.20 -0.04 3.68 3.41 1t3vA10 PRO 46 HD3 -1.25 0.28 0.14 -0.04 3.65 2.77 1t3vA10 LEU 47 H -0.22 0.11 -0.52 -0.55 8.37 7.20 1t3vA10 LEU 47 HA -0.06 0.08 0.69 -0.75 4.35 4.30 1t3vA10 LEU 47 HB2 -0.05 0.06 -0.05 -0.04 1.64 1.56 1t3vA10 LEU 47 HB3 -0.00 -0.08 0.14 -0.04 1.64 1.66 1t3vA10 LEU 47 HG -0.04 0.17 -0.59 -0.04 1.64 1.14 1t3vA10 LEU 47 HD13 0.04 -0.00 -0.28 -0.04 0.93 0.65 1t3vA10 LEU 47 HD23 0.07 -0.04 0.02 -0.04 0.89 0.90 1t3vA10 ALA 48 H -0.18 0.27 -0.13 -0.55 8.40 7.81 1t3vA10 ALA 48 HA -0.25 0.19 0.15 -0.75 4.34 3.68 1t3vA10 ALA 48 HB3 -0.24 0.03 -0.00 -0.04 1.41 1.15 1t3vA10 GLN 49 H -0.10 -0.01 -0.48 -0.55 8.47 7.33 1t3vA10 GLN 49 HA -0.05 0.09 0.49 -0.75 4.36 4.14 1t3vA10 GLN 49 HB2 -0.08 -0.06 -0.31 -0.04 2.15 1.65 1t3vA10 GLN 49 HB3 -0.06 -0.00 0.14 -0.04 2.02 2.06 1t3vA10 GLN 49 HG2 -0.06 0.20 0.20 -0.04 2.40 2.70 1t3vA10 GLN 49 HG3 -0.05 -0.03 0.00 -0.04 2.39 2.27 1t3vA10 GLN 49 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 1t3vA10 GLN 49 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 1t3vA10 ASP 50 H -0.02 0.12 -0.18 -0.55 8.40 7.77 1t3vA10 ASP 50 HA -0.04 0.24 0.76 -0.75 4.63 4.84 1t3vA10 ASP 50 HB2 -0.06 0.05 -0.27 -0.04 2.71 2.39 1t3vA10 ASP 50 HB3 -0.03 -0.10 0.07 -0.04 2.70 2.61 1t3vA10 HIS 51 H 0.08 0.15 0.11 -0.55 8.41 8.20 1t3vA10 HIS 51 HA -0.03 0.13 0.23 -0.75 4.63 4.20 1t3vA10 HIS 51 HB2 -0.02 0.01 0.12 -0.04 3.26 3.32 1t3vA10 HIS 51 HB3 0.01 -0.08 -0.07 -0.04 3.20 3.02 1t3vA10 HIS 51 HD2 -0.11 0.09 0.03 -0.04 6.97 6.92 1t3vA10 HIS 51 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 1t3vA10 VAL 52 H 0.10 -0.05 -0.25 -0.55 8.24 7.49 1t3vA10 VAL 52 HA 0.08 0.01 0.35 -0.75 4.13 3.81 1t3vA10 VAL 52 HB 0.09 0.15 0.08 -0.04 2.12 2.40 1t3vA10 VAL 52 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 1t3vA10 VAL 52 HG23 0.03 0.05 -0.15 -0.04 0.95 0.83 1t3vA10 HIS 53 H 0.12 0.14 0.14 -0.55 8.41 8.27 1t3vA10 HIS 53 HA 0.01 0.21 0.33 -0.75 4.63 4.43 1t3vA10 HIS 53 HB2 -0.14 0.03 -0.27 -0.04 3.26 2.84 1t3vA10 HIS 53 HB3 -0.08 -0.08 0.03 -0.04 3.20 3.02 1t3vA10 HIS 53 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.87 1t3vA10 HIS 53 HE1 0.02 0.00 0.06 -0.04 7.75 7.78 1t3vA10 GLY 54 H -0.14 0.24 0.09 -0.55 8.43 8.08 1t3vA10 GLY 54 HA2 0.04 0.10 0.44 -0.51 4.01 4.09 1t3vA10 GLY 54 HA3 0.01 0.13 0.35 -0.51 4.01 4.00 1t3vA10 ALA 55 H 0.09 0.13 -0.90 -0.55 8.40 7.17 1t3vA10 ALA 55 HA 0.10 0.16 0.54 -0.75 4.34 4.38 1t3vA10 ALA 55 HB3 0.04 0.02 -0.05 -0.04 1.41 1.39 1t3vA10 VAL 56 H 0.11 0.22 0.02 -0.55 8.24 8.04 1t3vA10 VAL 56 HA 0.19 0.02 0.47 -0.75 4.13 4.05 1t3vA10 VAL 56 HB 0.14 0.04 0.15 -0.04 2.12 2.40 1t3vA10 VAL 56 HG13 0.23 0.00 -0.17 -0.04 0.97 1.00 1t3vA10 VAL 56 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1t3vA10 PRO 57 HA 0.28 0.06 0.42 -0.51 4.44 4.70 1t3vA10 PRO 57 HB2 0.14 0.11 -0.09 -0.04 2.28 2.40 1t3vA10 PRO 57 HB3 0.24 -0.01 0.02 -0.04 2.02 2.22 1t3vA10 PRO 57 HG2 0.12 0.23 -0.06 -0.04 2.03 2.28 1t3vA10 PRO 57 HG3 0.16 0.03 -0.11 -0.04 2.03 2.08 1t3vA10 PRO 57 HD2 0.15 0.04 -0.72 -0.04 3.68 3.11 1t3vA10 PRO 57 HD3 0.19 0.09 -0.02 -0.04 3.65 3.87 1t3vA10 ASN 58 H 0.16 0.16 -0.35 -0.55 8.53 7.96 1t3vA10 ASN 58 HA 0.10 0.08 0.30 -0.75 4.76 4.48 1t3vA10 ASN 58 HB2 0.10 0.13 0.16 -0.04 2.88 3.23 1t3vA10 ASN 58 HB3 0.12 0.01 0.10 -0.04 2.79 2.99 1t3vA10 ASN 58 HD21 0.10 0.00 -0.17 -0.04 7.03 6.92 1t3vA10 ASN 58 HD22 0.07 0.00 -0.05 -0.04 7.74 7.71 1t3vA10 PHE 59 H 0.30 0.44 -0.34 -0.55 8.34 8.19 1t3vA10 PHE 59 HA 0.09 0.04 0.48 -0.75 4.62 4.48 1t3vA10 PHE 59 HB2 0.09 -0.04 0.09 -0.04 3.15 3.26 1t3vA10 PHE 59 HB3 0.15 0.21 0.19 -0.04 3.06 3.56 1t3vA10 PHE 59 HD2 0.20 0.02 0.03 -0.04 7.28 7.50 1t3vA10 PHE 59 HE2 0.25 -0.01 -0.03 -0.04 7.38 7.55 1t3vA10 PHE 59 HZ 0.18 0.01 -0.02 -0.04 7.32 7.45 1t3vA10 VAL 60 H 0.18 0.33 -0.03 -0.55 8.24 8.18 1t3vA10 VAL 60 HA -0.33 0.02 0.27 -0.75 4.13 3.33 1t3vA10 VAL 60 HB 0.23 0.01 0.01 -0.04 2.12 2.33 1t3vA10 VAL 60 HG13 -0.15 0.00 0.01 -0.04 0.97 0.79 1t3vA10 VAL 60 HG23 0.19 0.08 0.03 -0.04 0.95 1.21 1t3vA10 LYS 61 H 0.05 0.54 -0.42 -0.55 8.42 8.04 1t3vA10 LYS 61 HA 0.01 0.05 0.51 -0.75 4.32 4.13 1t3vA10 LYS 61 HB2 0.05 0.12 0.02 -0.04 1.87 2.02 1t3vA10 LYS 61 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1t3vA10 LYS 61 HG2 0.05 0.02 -0.09 -0.04 1.46 1.40 1t3vA10 LYS 61 HG3 0.08 -0.01 -0.11 -0.04 1.46 1.38 1t3vA10 LYS 61 HD2 0.06 -0.09 -0.05 -0.04 1.69 1.57 1t3vA10 LYS 61 HD3 0.07 -0.04 -0.16 -0.04 1.68 1.51 1t3vA10 LYS 61 HE2 0.04 0.06 -0.01 -0.04 2.99 3.04 1t3vA10 LYS 61 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 1t3vA10 GLU 62 H -0.05 0.64 -0.17 -0.55 8.60 8.47 1t3vA10 GLU 62 HA -0.03 0.13 0.83 -0.75 4.29 4.47 1t3vA10 GLU 62 HB2 0.01 -0.07 0.15 -0.04 2.09 2.15 1t3vA10 GLU 62 HB3 0.03 0.09 0.17 -0.04 1.99 2.24 1t3vA10 GLU 62 HG2 0.09 -0.07 0.05 -0.04 2.34 2.37 1t3vA10 GLU 62 HG3 -0.08 0.09 -0.08 -0.04 2.34 2.23 1t3vA10 LYS 63 H -0.18 0.23 -0.29 -0.55 8.42 7.63 1t3vA10 LYS 63 HA -0.18 0.09 0.33 -0.75 4.32 3.81 1t3vA10 LYS 63 HB2 -0.25 0.11 0.20 -0.04 1.87 1.89 1t3vA10 LYS 63 HB3 -0.32 -0.03 0.16 -0.04 1.79 1.56 1t3vA10 LYS 63 HG2 -0.61 0.15 -0.10 -0.04 1.46 0.86 1t3vA10 LYS 63 HG3 -0.69 -0.07 -0.05 -0.04 1.46 0.61 1t3vA10 LYS 63 HD2 -0.10 0.06 -0.14 -0.04 1.69 1.46 1t3vA10 LYS 63 HD3 -0.12 -0.03 -0.09 -0.04 1.68 1.41 1t3vA10 LYS 63 HE2 0.18 -0.03 -0.02 -0.04 2.99 3.09 1t3vA10 LYS 63 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1t3vA10 GLY 64 H -0.14 0.40 -0.98 -0.55 8.43 7.16 1t3vA10 GLY 64 HA2 -0.11 0.04 0.22 -0.51 4.01 3.66 1t3vA10 GLY 64 HA3 -0.15 -0.02 0.13 -0.51 4.01 3.46 1t3vA10 ALA 65 H -0.25 0.05 -0.51 -0.55 8.40 7.14 1t3vA10 ALA 65 HA -0.32 0.05 0.17 -0.75 4.34 3.48 1t3vA10 ALA 65 HB3 -0.36 0.01 -0.06 -0.04 1.41 0.96 1t3vA10 GLU 66 H -0.04 0.18 0.20 -0.55 8.60 8.39 1t3vA10 GLU 66 HA -0.02 0.16 0.76 -0.75 4.29 4.43 1t3vA10 GLU 66 HB2 -0.04 -0.26 0.19 -0.04 2.09 1.94 1t3vA10 GLU 66 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.95 1t3vA10 GLU 66 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 1t3vA10 GLU 66 HG3 -0.04 0.19 -0.13 -0.04 2.34 2.32 1t3vA10 LEU 67 H -0.02 0.70 0.45 -0.55 8.37 8.95 1t3vA10 LEU 67 HA -0.09 0.28 0.97 -0.75 4.35 4.76 1t3vA10 LEU 67 HB2 -0.12 0.00 -0.02 -0.04 1.64 1.46 1t3vA10 LEU 67 HB3 -0.15 0.01 0.02 -0.04 1.64 1.48 1t3vA10 LEU 67 HG -0.24 -0.02 -0.22 -0.04 1.64 1.12 1t3vA10 LEU 67 HD13 -0.14 0.03 -0.05 -0.04 0.93 0.73 1t3vA10 LEU 67 HD23 -0.82 -0.01 -0.14 -0.04 0.89 -0.12 1t3vA10 VAL 68 H -0.13 0.57 0.34 -0.55 8.24 8.46 1t3vA10 VAL 68 HA -0.09 -0.01 0.77 -0.75 4.13 4.05 1t3vA10 VAL 68 HB -0.19 -0.04 0.06 -0.04 2.12 1.91 1t3vA10 VAL 68 HG13 -0.30 -0.02 -0.10 -0.04 0.97 0.51 1t3vA10 VAL 68 HG23 -0.08 0.07 -0.33 -0.04 0.95 0.57 1t3vA10 ILE 69 H -0.09 0.84 0.22 -0.55 8.25 8.67 1t3vA10 ILE 69 HA -0.09 0.31 0.85 -0.75 4.18 4.49 1t3vA10 ILE 69 HB -0.07 0.03 0.05 -0.04 1.89 1.85 1t3vA10 ILE 69 HG12 -0.15 0.03 -0.10 -0.04 1.49 1.22 1t3vA10 ILE 69 HG13 -0.21 -0.08 -0.51 -0.04 1.21 0.37 1t3vA10 ILE 69 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1t3vA10 ILE 69 HD13 -0.27 0.00 -0.19 -0.04 0.88 0.38 1t3vA10 VAL 70 H -0.06 0.70 0.26 -0.55 8.24 8.58 1t3vA10 VAL 70 HA 0.02 0.15 0.88 -0.75 4.13 4.43 1t3vA10 VAL 70 HB 0.01 -0.12 -0.07 -0.04 2.12 1.90 1t3vA10 VAL 70 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 1t3vA10 VAL 70 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 1t3vA10 ARG 71 H 0.02 0.19 0.22 -0.55 8.46 8.34 1t3vA10 ARG 71 HA -0.02 0.04 0.74 -0.75 4.34 4.35 1t3vA10 ARG 71 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1t3vA10 ARG 71 HB3 -0.04 -0.08 0.30 -0.04 1.80 1.94 1t3vA10 ARG 71 HG2 -0.04 -0.07 -0.05 -0.04 1.67 1.46 1t3vA10 ARG 71 HG3 -0.02 0.11 0.04 -0.04 1.67 1.75 1t3vA10 ARG 71 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 1t3vA10 ARG 71 HD3 -0.04 -0.09 -0.08 -0.04 3.22 2.97 1t3vA10 GLY 72 H -0.03 0.31 0.35 -0.55 8.43 8.52 1t3vA10 GLY 72 HA2 -0.02 0.17 0.53 -0.51 4.01 4.19 1t3vA10 GLY 72 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.73 1t3vA10 ILE 73 H 0.07 0.14 0.24 -0.55 8.25 8.15 1t3vA10 ILE 73 HA 0.15 -0.17 0.32 -0.75 4.18 3.72 1t3vA10 ILE 73 HB -0.00 -0.02 -0.05 -0.04 1.89 1.77 1t3vA10 ILE 73 HG12 -0.04 -0.02 0.13 -0.04 1.49 1.52 1t3vA10 ILE 73 HG13 0.06 -0.09 0.11 -0.04 1.21 1.25 1t3vA10 ILE 73 HG23 -0.05 0.07 -0.18 -0.04 0.93 0.73 1t3vA10 ILE 73 HD13 -0.41 0.03 -0.10 -0.04 0.88 0.36 1t3vA10 GLY 74 H 0.05 0.24 0.22 -0.55 8.43 8.39 1t3vA10 GLY 74 HA2 0.06 0.20 0.30 -0.51 4.01 4.06 1t3vA10 GLY 74 HA3 0.08 0.06 0.45 -0.51 4.01 4.09 1t3vA10 ARG 75 H 0.06 0.27 0.14 -0.55 8.46 8.38 1t3vA10 ARG 75 HA 0.09 0.09 0.17 -0.75 4.34 3.93 1t3vA10 ARG 75 HB2 0.08 0.05 0.12 -0.04 1.90 2.11 1t3vA10 ARG 75 HB3 0.04 0.02 0.11 -0.04 1.80 1.92 1t3vA10 ARG 75 HG2 0.04 0.06 0.00 -0.04 1.67 1.73 1t3vA10 ARG 75 HG3 0.04 0.05 -0.12 -0.04 1.67 1.59 1t3vA10 ARG 75 HD2 0.04 0.03 0.02 -0.04 3.22 3.26 1t3vA10 ARG 75 HD3 0.12 -0.08 0.06 -0.04 3.22 3.27 1t3vA10 ARG 76 H 0.05 0.08 -0.17 -0.55 8.46 7.87 1t3vA10 ARG 76 HA 0.03 0.20 0.49 -0.75 4.34 4.30 1t3vA10 ARG 76 HB2 0.02 0.04 0.05 -0.04 1.90 1.96 1t3vA10 ARG 76 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.75 1t3vA10 ARG 76 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.54 1t3vA10 ARG 76 HG3 0.07 0.00 -0.19 -0.04 1.67 1.51 1t3vA10 ARG 76 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1t3vA10 ARG 76 HD3 0.01 0.08 0.05 -0.04 3.22 3.32 1t3vA10 ALA 77 H 0.08 0.16 -0.23 -0.55 8.40 7.86 1t3vA10 ALA 77 HA 0.09 0.11 0.51 -0.75 4.34 4.30 1t3vA10 ALA 77 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1t3vA10 ILE 78 H 0.04 0.32 -0.04 -0.55 8.25 8.02 1t3vA10 ILE 78 HA 0.24 0.05 0.39 -0.75 4.18 4.10 1t3vA10 ILE 78 HB 0.10 -0.02 0.10 -0.04 1.89 2.03 1t3vA10 ILE 78 HG12 0.19 0.01 -0.05 -0.04 1.49 1.60 1t3vA10 ILE 78 HG13 0.33 0.06 -0.00 -0.04 1.21 1.56 1t3vA10 ILE 78 HG23 0.10 0.03 -0.10 -0.04 0.93 0.91 1t3vA10 ILE 78 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1t3vA10 ALA 79 H 0.00 0.47 -0.35 -0.55 8.40 7.97 1t3vA10 ALA 79 HA -0.15 0.00 0.24 -0.75 4.34 3.68 1t3vA10 ALA 79 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1t3vA10 ALA 80 H 0.00 0.41 -0.72 -0.55 8.40 7.55 1t3vA10 ALA 80 HA 0.03 0.10 0.59 -0.75 4.34 4.31 1t3vA10 ALA 80 HB3 0.06 -0.01 0.07 -0.04 1.41 1.50 1t3vA10 PHE 81 H 0.11 0.27 0.06 -0.55 8.34 8.22 1t3vA10 PHE 81 HA -0.03 0.04 0.46 -0.75 4.62 4.34 1t3vA10 PHE 81 HB2 -0.07 0.15 0.07 -0.04 3.15 3.26 1t3vA10 PHE 81 HB3 -0.06 0.06 0.23 -0.04 3.06 3.25 1t3vA10 PHE 81 HD2 -0.01 -0.20 -0.24 -0.04 7.28 6.78 1t3vA10 PHE 81 HE2 0.04 -0.03 -0.14 -0.04 7.38 7.22 1t3vA10 PHE 81 HZ 0.04 -0.02 -0.10 -0.04 7.32 7.20 1t3vA10 GLU 82 H -0.53 0.67 -0.16 -0.55 8.60 8.03 1t3vA10 GLU 82 HA -0.66 -0.01 0.08 -0.75 4.29 2.96 1t3vA10 GLU 82 HB2 -0.34 0.08 -0.06 -0.04 2.09 1.73 1t3vA10 GLU 82 HB3 -0.35 -0.02 0.01 -0.04 1.99 1.59 1t3vA10 GLU 82 HG2 -2.34 -0.04 -0.08 -0.04 2.34 -0.15 1t3vA10 GLU 82 HG3 -0.54 -0.05 -0.34 -0.04 2.34 1.37 1t3vA10 ALA 83 H -0.06 0.44 -0.78 -0.55 8.40 7.45 1t3vA10 ALA 83 HA -0.02 0.06 0.79 -0.75 4.34 4.42 1t3vA10 ALA 83 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1t3vA10 MET 84 H 0.04 0.51 -0.06 -0.55 8.47 8.41 1t3vA10 MET 84 HA 0.03 0.16 0.70 -0.75 4.52 4.65 1t3vA10 MET 84 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 1t3vA10 MET 84 HB3 0.03 0.00 -0.12 -0.04 2.03 1.90 1t3vA10 MET 84 HG2 0.04 0.05 -0.01 -0.04 2.63 2.67 1t3vA10 MET 84 HG3 0.08 -0.02 0.02 -0.04 2.56 2.60 1t3vA10 MET 84 HE3 0.01 0.05 0.01 -0.04 2.10 2.13 1t3vA10 GLY 85 H 0.09 0.16 -0.10 -0.55 8.43 8.04 1t3vA10 GLY 85 HA2 0.31 -0.04 0.18 -0.51 4.01 3.95 1t3vA10 GLY 85 HA3 0.12 0.02 0.36 -0.51 4.01 4.00 1t3vA10 VAL 86 H 0.32 0.33 -0.22 -0.55 8.24 8.11 1t3vA10 VAL 86 HA 0.03 0.20 0.42 -0.75 4.13 4.01 1t3vA10 VAL 86 HB 0.13 -0.11 0.05 -0.04 2.12 2.15 1t3vA10 VAL 86 HG13 0.03 -0.03 -0.35 -0.04 0.97 0.58 1t3vA10 VAL 86 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 1t3vA10 LYS 87 H -0.08 0.31 0.36 -0.55 8.42 8.46 1t3vA10 LYS 87 HA -0.40 -0.03 0.27 -0.75 4.32 3.40 1t3vA10 LYS 87 HB2 -0.09 0.09 0.16 -0.04 1.87 1.98 1t3vA10 LYS 87 HB3 -0.10 -0.02 0.17 -0.04 1.79 1.80 1t3vA10 LYS 87 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.27 1t3vA10 LYS 87 HG3 -0.16 -0.04 -0.21 -0.04 1.46 1.01 1t3vA10 LYS 87 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.49 1t3vA10 LYS 87 HD3 -0.10 0.02 -0.00 -0.04 1.68 1.56 1t3vA10 LYS 87 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1t3vA10 LYS 87 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1t3vA10 VAL 88 H -0.49 0.15 0.08 -0.55 8.24 7.43 1t3vA10 VAL 88 HA -0.22 0.19 1.00 -0.75 4.13 4.35 1t3vA10 VAL 88 HB -0.30 -0.03 0.12 -0.04 2.12 1.87 1t3vA10 VAL 88 HG13 -0.17 -0.03 -0.18 -0.04 0.97 0.55 1t3vA10 VAL 88 HG23 -0.32 0.03 -0.14 -0.04 0.95 0.48 1t3vA10 ILE 89 H -0.14 0.72 0.26 -0.55 8.25 8.54 1t3vA10 ILE 89 HA -0.08 0.06 0.64 -0.75 4.18 4.06 1t3vA10 ILE 89 HB -0.09 0.07 0.11 -0.04 1.89 1.94 1t3vA10 ILE 89 HG12 0.00 -0.14 -0.22 -0.04 1.49 1.09 1t3vA10 ILE 89 HG13 -0.05 -0.06 -0.18 -0.04 1.21 0.88 1t3vA10 ILE 89 HG23 0.01 0.04 -0.25 -0.04 0.93 0.69 1t3vA10 ILE 89 HD13 0.15 0.06 -0.12 -0.04 0.88 0.93 1t3vA10 LYS 90 H -0.06 0.48 0.30 -0.55 8.42 8.59 1t3vA10 LYS 90 HA -0.06 0.24 1.02 -0.75 4.32 4.77 1t3vA10 LYS 90 HB2 -0.10 -0.01 0.04 -0.04 1.87 1.76 1t3vA10 LYS 90 HB3 -0.08 0.07 0.02 -0.04 1.79 1.76 1t3vA10 LYS 90 HG2 -0.11 -0.05 -0.21 -0.04 1.46 1.04 1t3vA10 LYS 90 HG3 -0.11 0.02 -0.64 -0.04 1.46 0.68 1t3vA10 LYS 90 HD2 -0.15 -0.01 -0.15 -0.04 1.69 1.34 1t3vA10 LYS 90 HD3 -0.14 0.06 -0.03 -0.04 1.68 1.53 1t3vA10 LYS 90 HE2 -0.29 0.05 -0.03 -0.04 2.99 2.68 1t3vA10 LYS 90 HE3 -0.25 0.00 -0.07 -0.04 2.99 2.63 1t3vA10 GLY 91 H -0.04 0.49 0.43 -0.55 8.43 8.77 1t3vA10 GLY 91 HA2 -0.02 0.05 0.39 -0.51 4.01 3.91 1t3vA10 GLY 91 HA3 -0.02 0.11 0.63 -0.51 4.01 4.21 1t3vA10 ALA 92 H -0.02 0.14 -0.08 -0.55 8.40 7.90 1t3vA10 ALA 92 HA 0.00 0.10 0.38 -0.75 4.34 4.07 1t3vA10 ALA 92 HB3 -0.00 -0.02 -0.14 -0.04 1.41 1.21 1t3vA10 SER 93 H 0.00 0.24 0.08 -0.55 8.46 8.23 1t3vA10 SER 93 HA -0.00 0.06 0.54 -0.75 4.49 4.33 1t3vA10 SER 93 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 1t3vA10 SER 93 HB3 -0.01 0.17 -0.18 -0.04 3.93 3.88 1t3vA10 GLY 94 H 0.00 0.24 0.15 -0.55 8.43 8.27 1t3vA10 GLY 94 HA2 0.00 0.06 0.33 -0.51 4.01 3.90 1t3vA10 GLY 94 HA3 0.01 0.12 0.84 -0.51 4.01 4.47 1t3vA10 THR 95 H 0.01 0.16 0.17 -0.55 8.28 8.07 1t3vA10 THR 95 HA 0.01 0.33 0.84 -0.75 4.39 4.81 1t3vA10 THR 95 HB 0.00 0.11 0.00 -0.04 4.32 4.40 1t3vA10 THR 95 HG23 0.00 0.03 -0.23 -0.04 1.22 0.98 1t3vA10 VAL 96 H 0.01 0.55 0.22 -0.55 8.24 8.47 1t3vA10 VAL 96 HA 0.02 0.04 0.18 -0.75 4.13 3.61 1t3vA10 VAL 96 HB 0.01 0.15 0.30 -0.04 2.12 2.54 1t3vA10 VAL 96 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1t3vA10 VAL 96 HG23 0.02 0.06 0.05 -0.04 0.95 1.04 1t3vA10 GLU 97 H 0.01 0.42 0.06 -0.55 8.60 8.55 1t3vA10 GLU 97 HA 0.02 0.10 0.46 -0.75 4.29 4.12 1t3vA10 GLU 97 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1t3vA10 GLU 97 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 1t3vA10 GLU 97 HG2 0.01 0.05 -0.15 -0.04 2.34 2.20 1t3vA10 GLU 97 HG3 0.01 0.00 -0.27 -0.04 2.34 2.04 1t3vA10 GLU 98 H 0.02 0.24 -0.66 -0.55 8.60 7.66 1t3vA10 GLU 98 HA 0.02 0.17 0.81 -0.75 4.29 4.54 1t3vA10 GLU 98 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 1t3vA10 GLU 98 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 1t3vA10 GLU 98 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1t3vA10 GLU 98 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 1t3vA10 VAL 99 H 0.02 0.68 0.18 -0.55 8.24 8.56 1t3vA10 VAL 99 HA 0.03 0.01 0.36 -0.75 4.13 3.78 1t3vA10 VAL 99 HB 0.01 0.12 0.11 -0.04 2.12 2.33 1t3vA10 VAL 99 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 1t3vA10 VAL 99 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1t3vA10 VAL 100 H 0.03 0.45 -0.24 -0.55 8.24 7.93 1t3vA10 VAL 100 HA 0.09 0.08 0.35 -0.75 4.13 3.89 1t3vA10 VAL 100 HB 0.04 0.00 0.04 -0.04 2.12 2.16 1t3vA10 VAL 100 HG13 0.07 0.01 -0.09 -0.04 0.97 0.93 1t3vA10 VAL 100 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1t3vA10 ASN 101 H 0.05 0.14 -0.50 -0.55 8.53 7.67 1t3vA10 ASN 101 HA 0.04 0.06 0.54 -0.75 4.76 4.65 1t3vA10 ASN 101 HB2 0.02 0.05 0.17 -0.04 2.88 3.08 1t3vA10 ASN 101 HB3 0.02 0.08 0.22 -0.04 2.79 3.07 1t3vA10 ASN 101 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 1t3vA10 ASN 101 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 1t3vA10 GLN 102 H 0.05 0.69 -0.04 -0.55 8.47 8.62 1t3vA10 GLN 102 HA 0.02 0.01 0.21 -0.75 4.36 3.85 1t3vA10 GLN 102 HB2 0.05 0.09 0.09 -0.04 2.15 2.34 1t3vA10 GLN 102 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 1t3vA10 GLN 102 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 1t3vA10 GLN 102 HG3 0.02 0.03 -0.16 -0.04 2.39 2.24 1t3vA10 GLN 102 HE21 0.01 -0.09 -0.02 -0.04 6.97 6.83 1t3vA10 GLN 102 HE22 0.01 0.07 0.06 -0.04 7.69 7.79 1t3vA10 TYR 103 H 0.17 0.50 -0.31 -0.55 8.29 8.09 1t3vA10 TYR 103 HA -0.01 0.03 0.54 -0.75 4.56 4.37 1t3vA10 TYR 103 HB2 -0.01 -0.06 0.01 -0.04 3.06 2.96 1t3vA10 TYR 103 HB3 -0.00 0.12 0.10 -0.04 2.98 3.16 1t3vA10 TYR 103 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 1t3vA10 TYR 103 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.69 1t3vA10 LEU 104 H 0.10 0.50 -0.05 -0.55 8.37 8.37 1t3vA10 LEU 104 HA -0.28 0.05 0.45 -0.75 4.35 3.82 1t3vA10 LEU 104 HB2 0.02 0.04 0.23 -0.04 1.64 1.89 1t3vA10 LEU 104 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 1t3vA10 LEU 104 HG 0.20 0.11 0.06 -0.04 1.64 1.97 1t3vA10 LEU 104 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 1t3vA10 LEU 104 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1t3vA10 SER 105 H -0.03 0.58 -0.26 -0.55 8.46 8.21 1t3vA10 SER 105 HA -0.04 0.03 0.38 -0.75 4.49 4.11 1t3vA10 SER 105 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1t3vA10 SER 105 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 1t3vA10 GLY 106 H -0.14 0.45 -0.75 -0.55 8.43 7.45 1t3vA10 GLY 106 HA2 -0.14 0.09 0.27 -0.51 4.01 3.72 1t3vA10 GLY 106 HA3 -0.07 0.02 0.30 -0.51 4.01 3.74 1t3vA10 GLN 107 H -0.03 0.27 -0.31 -0.55 8.47 7.85 1t3vA10 GLN 107 HA -0.01 0.03 0.19 -0.75 4.36 3.81 1t3vA10 GLN 107 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 1t3vA10 GLN 107 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.92 1t3vA10 GLN 107 HG2 -0.01 0.13 -0.09 -0.04 2.40 2.39 1t3vA10 GLN 107 HG3 -0.00 -0.09 0.01 -0.04 2.39 2.27 1t3vA10 GLN 107 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 1t3vA10 GLN 107 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.61 1t3vA10 LEU 108 H 0.02 0.25 -0.10 -0.55 8.37 8.00 1t3vA10 LEU 108 HA 0.03 0.02 0.17 -0.75 4.35 3.82 1t3vA10 LEU 108 HB2 0.08 -0.03 -0.38 -0.04 1.64 1.27 1t3vA10 LEU 108 HB3 0.17 0.01 -0.11 -0.04 1.64 1.67 1t3vA10 LEU 108 HG 0.03 0.05 -0.15 -0.04 1.64 1.53 1t3vA10 LEU 108 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1t3vA10 LEU 108 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1t3vA10 LYS 109 H 0.02 0.22 0.24 -0.55 8.42 8.34 1t3vA10 LYS 109 HA 0.04 0.14 0.70 -0.75 4.32 4.45 1t3vA10 LYS 109 HB2 0.01 0.28 -0.43 -0.04 1.87 1.68 1t3vA10 LYS 109 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 1t3vA10 LYS 109 HG2 0.00 -0.12 0.15 -0.04 1.46 1.46 1t3vA10 LYS 109 HG3 0.02 0.02 0.19 -0.04 1.46 1.64 1t3vA10 LYS 109 HD2 0.00 -0.03 0.04 -0.04 1.69 1.65 1t3vA10 LYS 109 HD3 -0.00 0.21 -0.02 -0.04 1.68 1.82 1t3vA10 LYS 109 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 1t3vA10 LYS 109 HE3 0.00 -0.08 0.03 -0.04 2.99 2.91 1t3vA10 ASP 110 H -0.01 0.23 0.20 -0.55 8.40 8.27 1t3vA10 ASP 110 HA -0.06 0.10 0.85 -0.75 4.63 4.77 1t3vA10 ASP 110 HB2 -0.09 0.10 0.16 -0.04 2.71 2.84 1t3vA10 ASP 110 HB3 -0.07 -0.04 -0.10 -0.04 2.70 2.45 1t3vA10 SER 111 H -0.01 0.07 -0.03 -0.55 8.46 7.95 1t3vA10 SER 111 HA 0.01 0.03 0.30 -0.75 4.49 4.08 1t3vA10 SER 111 HB2 -0.01 0.03 -0.09 -0.04 3.95 3.84 1t3vA10 SER 111 HB3 0.00 0.10 0.03 -0.04 3.93 4.02 1t3vA10 ASP 112 H 0.07 0.21 0.14 -0.55 8.40 8.28 1t3vA10 ASP 112 HA 0.08 0.09 0.76 -0.75 4.63 4.81 1t3vA10 ASP 112 HB2 0.04 0.07 -0.17 -0.04 2.71 2.61 1t3vA10 ASP 112 HB3 0.05 -0.01 0.13 -0.04 2.70 2.83 1t3vA10 TYR 113 H 0.16 0.17 0.14 -0.55 8.29 8.20 1t3vA10 TYR 113 HA 0.03 0.15 0.83 -0.75 4.56 4.82 1t3vA10 TYR 113 HB2 0.03 0.05 -0.37 -0.04 3.06 2.73 1t3vA10 TYR 113 HB3 0.05 0.06 -0.03 -0.04 2.98 3.03 1t3vA10 TYR 113 HD2 0.07 0.04 0.04 -0.04 7.15 7.27 1t3vA10 TYR 113 HE2 0.05 -0.03 0.01 -0.04 6.85 6.85 1t3vA10 GLU 114 H 0.07 0.07 0.10 -0.55 8.60 8.29 1t3vA10 GLU 114 HA -0.00 0.29 0.72 -0.75 4.29 4.55 1t3vA10 GLU 114 HB2 0.10 -0.05 0.09 -0.04 2.09 2.19 1t3vA10 GLU 114 HB3 0.09 0.06 0.13 -0.04 1.99 2.22 1t3vA10 GLU 114 HG2 0.18 0.08 -0.09 -0.04 2.34 2.47 1t3vA10 GLU 114 HG3 0.22 -0.10 -0.41 -0.04 2.34 2.00 1t3vA10 VAL 115 H -0.05 0.09 -0.21 -0.55 8.24 7.52 1t3vA10 VAL 115 HA -0.05 0.00 0.42 -0.75 4.13 3.75 1t3vA10 VAL 115 HB -0.09 -0.04 0.03 -0.04 2.12 1.97 1t3vA10 VAL 115 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.88 1t3vA10 VAL 115 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.81 1t3vA10 HIS 116 H -0.31 0.12 0.12 -0.55 8.41 7.79 1t3vA10 HIS 116 HA -0.05 0.24 0.66 -0.75 4.63 4.72 1t3vA10 HIS 116 HB2 -0.04 0.00 0.17 -0.04 3.26 3.35 1t3vA10 HIS 116 HB3 -0.03 0.15 0.00 -0.04 3.20 3.28 1t3vA10 HIS 116 HD2 -0.01 0.08 0.02 -0.04 6.97 7.02 1t3vA10 HIS 116 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1t3vA10 ASP 117 H -0.02 0.09 -0.16 -0.55 8.40 7.77 1t3vA10 ASP 117 HA 0.01 0.18 0.79 -0.75 4.63 4.86 1t3vA10 ASP 117 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1t3vA10 ASP 117 HB3 -0.10 -0.05 -0.05 -0.04 2.70 2.46 1t3vA10 HIS 118 H 0.10 0.13 0.10 -0.55 8.41 8.20 1t3vA10 HIS 118 HA 0.10 0.15 0.77 -0.75 4.63 4.90 1t3vA10 HIS 118 HB2 0.01 0.03 -0.19 -0.04 3.26 3.06 1t3vA10 HIS 118 HB3 -0.01 -0.04 -0.03 -0.04 3.20 3.08 1t3vA10 HIS 118 HD2 0.02 -0.00 0.05 -0.04 6.97 6.99 1t3vA10 HIS 118 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 1t3vA10 HIS 119 H -0.39 0.31 0.22 -0.55 8.41 8.00 1t3vA10 HIS 119 HA -0.21 0.13 0.29 -0.75 4.63 4.08 1t3vA10 HIS 119 HB2 -0.07 0.08 0.07 -0.04 3.26 3.30 1t3vA10 HIS 119 HB3 -0.08 0.19 0.05 -0.04 3.20 3.32 1t3vA10 HIS 119 HD2 -0.05 0.02 -0.37 -0.04 6.97 6.52 1t3vA10 HIS 119 HE1 -0.06 0.04 -0.11 -0.04 7.75 7.58 1t3vA10 HIS 120 H 0.07 0.50 0.08 -0.55 8.41 8.52 1t3vA10 HIS 120 HA -0.16 0.10 0.74 -0.75 4.63 4.55 1t3vA10 HIS 120 HB2 -0.06 -0.02 -0.09 -0.04 3.26 3.04 1t3vA10 HIS 120 HB3 -0.02 0.09 0.13 -0.04 3.20 3.37 1t3vA10 HIS 120 HD2 -0.01 0.04 0.06 -0.04 6.97 7.02 1t3vA10 HIS 120 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 1t3vA10 HIS 121 H -0.47 0.07 -0.15 -0.55 8.41 7.31 1t3vA10 HIS 121 HA -0.28 0.01 0.23 -0.75 4.63 3.83 1t3vA10 HIS 121 HB2 -0.10 0.25 0.16 -0.04 3.26 3.53 1t3vA10 HIS 121 HB3 -0.07 -0.17 0.09 -0.04 3.20 3.01 1t3vA10 HIS 121 HD2 -0.32 0.08 -0.29 -0.04 6.97 6.40 1t3vA10 HIS 121 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 1t3vA10 GLU 122 H 0.13 0.05 0.01 -0.55 8.60 8.25 1t3vA10 GLU 122 HA 0.05 0.17 0.70 -0.75 4.29 4.45 1t3vA10 GLU 122 HB2 -0.03 -0.12 0.13 -0.04 2.09 2.03 1t3vA10 GLU 122 HB3 -0.18 0.11 -0.07 -0.04 1.99 1.80 1t3vA10 GLU 122 HG2 -0.05 0.10 0.01 -0.04 2.34 2.35 1t3vA10 GLU 122 HG3 0.10 -0.07 -0.04 -0.04 2.34 2.28 1t3vA10 HIS 123 H -0.04 -0.04 -0.00 -0.55 8.41 7.78 1t3vA10 HIS 123 HA -0.05 -0.11 0.35 -0.75 4.63 4.06 1t3vA10 HIS 123 HB2 -0.08 -0.02 0.02 -0.04 3.26 3.15 1t3vA10 HIS 123 HB3 -0.03 0.22 0.34 -0.04 3.20 3.68 1t3vA10 HIS 123 HD2 -0.11 -0.01 0.01 -0.04 6.97 6.82 1t3vA10 HIS 123 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.60 1t3vA10 HIS 124 H -0.20 0.04 -0.00 -0.55 8.41 7.71 1t3vA10 HIS 124 HA 0.01 0.26 0.51 -0.75 4.63 4.65 1t3vA10 HIS 124 HB2 -0.12 -0.03 0.07 -0.04 3.26 3.15 1t3vA10 HIS 124 HB3 -0.03 0.07 0.05 -0.04 3.20 3.24 1t3vA10 HIS 124 HD2 -0.02 0.08 0.01 -0.04 6.97 7.00 1t3vA10 HIS 124 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66