============================================================================= 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 1.825 15.583 2.808 -99.200 -91.000 PHE 21 1.000 2.605 7.136 -3.327 -99.200 -91.000 TYR 26 0.840 12.473 3.437 5.006 -99.200 -91.000 PHE 27 1.000 6.031 4.249 -1.591 -99.200 -91.000 PHE 29 1.000 2.959 -1.628 -3.026 -99.200 -91.000 HIS 51 0.900 15.874 11.633 -10.300 -99.200 -91.000 HIS 53 0.900 10.621 15.933 -14.711 -99.200 -91.000 PHE 59 1.000 9.599 0.952 -6.120 -99.200 -91.000 PHE 81 1.000 -1.029 4.364 -6.005 -99.200 -91.000 TYR 103 0.840 -9.334 -2.682 2.640 -99.200 -91.000 TYR 113 0.840 -8.915 13.217 -5.024 -99.200 -91.000 HIS 116 0.900 -6.977 18.436 -14.931 -99.200 -91.000 HIS 118 0.900 -6.150 10.803 -22.024 -99.200 -91.000 HIS 119 0.900 0.409 11.647 -17.746 -99.200 -91.000 HIS 120 0.900 -3.234 19.052 -21.966 -99.200 -91.000 HIS 121 0.900 1.013 16.114 -25.514 -99.200 -91.000 HIS 123 0.900 5.211 12.807 -20.481 -99.200 -91.000 HIS 124 0.900 12.721 12.539 -19.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3vA4 MET 1 HA -0.03 -0.06 0.21 -0.75 4.52 3.88 1t3vA4 MET 1 HB2 0.00 0.01 -0.00 -0.04 2.15 2.12 1t3vA4 MET 1 HB3 0.01 -0.04 -0.02 -0.04 2.03 1.93 1t3vA4 MET 1 HG2 0.05 0.01 -0.19 -0.04 2.63 2.46 1t3vA4 MET 1 HG3 0.02 -0.01 -0.46 -0.04 2.56 2.07 1t3vA4 MET 1 HE3 0.09 0.00 -0.11 -0.04 2.10 2.04 1t3vA4 ILE 2 H -0.05 0.14 0.21 -0.55 8.25 8.00 1t3vA4 ILE 2 HA 0.00 0.21 0.89 -0.75 4.18 4.53 1t3vA4 ILE 2 HB -0.31 -0.17 0.12 -0.04 1.89 1.49 1t3vA4 ILE 2 HG12 -0.08 0.07 -0.22 -0.04 1.49 1.21 1t3vA4 ILE 2 HG13 -0.12 0.01 -0.25 -0.04 1.21 0.80 1t3vA4 ILE 2 HG23 -0.20 -0.00 -0.10 -0.04 0.93 0.59 1t3vA4 ILE 2 HD13 -0.20 0.02 -0.14 -0.04 0.88 0.51 1t3vA4 ILE 3 H 0.15 0.89 0.21 -0.55 8.25 8.94 1t3vA4 ILE 3 HA 0.03 0.17 0.65 -0.75 4.18 4.27 1t3vA4 ILE 3 HB 0.08 -0.02 0.05 -0.04 1.89 1.95 1t3vA4 ILE 3 HG12 0.05 -0.01 -0.22 -0.04 1.49 1.27 1t3vA4 ILE 3 HG13 0.04 -0.07 -0.62 -0.04 1.21 0.52 1t3vA4 ILE 3 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.68 1t3vA4 ILE 3 HD13 0.09 0.01 -0.34 -0.04 0.88 0.61 1t3vA4 ALA 4 H 0.02 0.68 0.43 -0.55 8.40 8.99 1t3vA4 ALA 4 HA -0.49 0.11 0.75 -0.75 4.34 3.96 1t3vA4 ALA 4 HB3 -0.93 0.01 -0.02 -0.04 1.41 0.44 1t3vA4 ILE 5 H -0.09 0.37 0.05 -0.55 8.25 8.04 1t3vA4 ILE 5 HA 0.02 0.32 0.83 -0.75 4.18 4.60 1t3vA4 ILE 5 HB 0.04 -0.07 0.17 -0.04 1.89 1.99 1t3vA4 ILE 5 HG12 -0.00 0.11 -0.23 -0.04 1.49 1.33 1t3vA4 ILE 5 HG13 0.01 0.13 -0.46 -0.04 1.21 0.85 1t3vA4 ILE 5 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 1t3vA4 ILE 5 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.79 1t3vA4 PRO 6 HA 0.26 0.26 0.83 -0.51 4.44 5.28 1t3vA4 PRO 6 HB2 0.15 0.04 -0.10 -0.04 2.28 2.32 1t3vA4 PRO 6 HB3 0.46 0.02 0.08 -0.04 2.02 2.54 1t3vA4 PRO 6 HG2 0.18 0.04 -0.09 -0.04 2.03 2.12 1t3vA4 PRO 6 HG3 0.36 -0.07 -0.11 -0.04 2.03 2.18 1t3vA4 PRO 6 HD2 0.11 0.27 0.22 -0.04 3.68 4.23 1t3vA4 PRO 6 HD3 0.18 0.12 -0.09 -0.04 3.65 3.82 1t3vA4 VAL 7 H 0.06 0.45 0.22 -0.55 8.24 8.42 1t3vA4 VAL 7 HA 0.04 0.09 0.93 -0.75 4.13 4.44 1t3vA4 VAL 7 HB 0.02 -0.01 -0.13 -0.04 2.12 1.96 1t3vA4 VAL 7 HG13 0.05 0.00 -0.53 -0.04 0.97 0.45 1t3vA4 VAL 7 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.80 1t3vA4 SER 8 H 0.02 0.67 0.16 -0.55 8.46 8.76 1t3vA4 SER 8 HA 0.03 0.06 0.40 -0.75 4.49 4.22 1t3vA4 SER 8 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1t3vA4 SER 8 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1t3vA4 GLU 9 H -0.01 0.21 -0.22 -0.55 8.60 8.03 1t3vA4 GLU 9 HA -0.09 0.15 0.38 -0.75 4.29 3.98 1t3vA4 GLU 9 HB2 -0.07 -0.02 -0.15 -0.04 2.09 1.81 1t3vA4 GLU 9 HB3 -0.16 -0.06 -0.05 -0.04 1.99 1.68 1t3vA4 GLU 9 HG2 0.04 0.14 0.25 -0.04 2.34 2.73 1t3vA4 GLU 9 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 1t3vA4 ASN 10 H -0.78 0.23 0.03 -0.55 8.53 7.46 1t3vA4 ASN 10 HA -0.52 0.11 0.31 -0.75 4.76 3.91 1t3vA4 ASN 10 HB2 -0.28 0.07 0.15 -0.04 2.88 2.78 1t3vA4 ASN 10 HB3 -1.16 0.04 0.04 -0.04 2.79 1.67 1t3vA4 ASN 10 HD21 -0.05 0.04 0.06 -0.04 7.03 7.03 1t3vA4 ASN 10 HD22 -0.06 0.02 0.03 -0.04 7.74 7.70 1t3vA4 ARG 11 H -0.18 0.41 -0.68 -0.55 8.46 7.46 1t3vA4 ARG 11 HA -0.08 0.19 0.33 -0.75 4.34 4.03 1t3vA4 ARG 11 HB2 -0.05 -0.03 -0.22 -0.04 1.90 1.56 1t3vA4 ARG 11 HB3 -0.05 0.05 -0.03 -0.04 1.80 1.73 1t3vA4 ARG 11 HG2 -0.10 -0.00 -0.23 -0.04 1.67 1.30 1t3vA4 ARG 11 HG3 -0.09 -0.04 -0.20 -0.04 1.67 1.30 1t3vA4 ARG 11 HD2 -0.04 0.05 -0.08 -0.04 3.22 3.11 1t3vA4 ARG 11 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.09 1t3vA4 GLY 12 H -0.07 0.50 -0.52 -0.55 8.43 7.80 1t3vA4 GLY 12 HA2 -0.01 -0.05 0.21 -0.51 4.01 3.65 1t3vA4 GLY 12 HA3 -0.01 0.12 0.25 -0.51 4.01 3.86 1t3vA4 LYS 13 H 0.01 0.12 0.05 -0.55 8.42 8.05 1t3vA4 LYS 13 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 1t3vA4 LYS 13 HB2 0.00 0.09 0.42 -0.04 1.87 2.34 1t3vA4 LYS 13 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 1t3vA4 LYS 13 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1t3vA4 LYS 13 HG3 0.01 -0.08 -0.42 -0.04 1.46 0.93 1t3vA4 LYS 13 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1t3vA4 LYS 13 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1t3vA4 LYS 13 HE2 -0.00 0.07 0.03 -0.04 2.99 3.05 1t3vA4 LYS 13 HE3 -0.00 -0.02 0.15 -0.04 2.99 3.08 1t3vA4 ASP 14 H -0.01 0.57 -0.18 -0.55 8.40 8.24 1t3vA4 ASP 14 HA -0.00 -0.02 0.33 -0.75 4.63 4.18 1t3vA4 ASP 14 HB2 -0.02 0.22 0.09 -0.04 2.71 2.96 1t3vA4 ASP 14 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.62 1t3vA4 SER 15 H -0.01 0.12 -0.72 -0.55 8.46 7.30 1t3vA4 SER 15 HA -0.04 0.03 0.22 -0.75 4.49 3.95 1t3vA4 SER 15 HB2 0.01 -0.11 0.01 -0.04 3.95 3.82 1t3vA4 SER 15 HB3 -0.00 0.11 -0.10 -0.04 3.93 3.90 1t3vA4 PRO 16 HA 0.01 0.08 0.62 -0.51 4.44 4.64 1t3vA4 PRO 16 HB2 0.00 0.09 0.04 -0.04 2.28 2.37 1t3vA4 PRO 16 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 1t3vA4 PRO 16 HG2 -0.01 -0.10 0.12 -0.04 2.03 2.00 1t3vA4 PRO 16 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 1t3vA4 PRO 16 HD2 -0.03 -0.07 0.18 -0.04 3.68 3.72 1t3vA4 PRO 16 HD3 -0.02 0.29 0.20 -0.04 3.65 4.08 1t3vA4 ILE 17 H 0.02 0.58 0.39 -0.55 8.25 8.69 1t3vA4 ILE 17 HA 0.04 0.05 0.43 -0.75 4.18 3.95 1t3vA4 ILE 17 HB 0.03 0.03 0.04 -0.04 1.89 1.94 1t3vA4 ILE 17 HG12 0.05 0.14 -0.04 -0.04 1.49 1.60 1t3vA4 ILE 17 HG13 0.06 0.11 0.06 -0.04 1.21 1.40 1t3vA4 ILE 17 HG23 0.03 -0.04 0.03 -0.04 0.93 0.91 1t3vA4 ILE 17 HD13 0.04 0.01 -0.13 -0.04 0.88 0.75 1t3vA4 SER 18 H 0.05 0.69 0.38 -0.55 8.46 9.04 1t3vA4 SER 18 HA 0.01 0.08 0.59 -0.75 4.49 4.41 1t3vA4 SER 18 HB2 0.04 -0.01 -0.53 -0.04 3.95 3.41 1t3vA4 SER 18 HB3 0.05 0.04 -0.31 -0.04 3.93 3.67 1t3vA4 GLU 19 H -0.00 0.10 0.09 -0.55 8.60 8.24 1t3vA4 GLU 19 HA 0.09 0.16 0.69 -0.75 4.29 4.47 1t3vA4 GLU 19 HB2 -0.17 -0.01 0.16 -0.04 2.09 2.03 1t3vA4 GLU 19 HB3 0.10 -0.02 0.03 -0.04 1.99 2.06 1t3vA4 GLU 19 HG2 0.01 0.06 -0.09 -0.04 2.34 2.29 1t3vA4 GLU 19 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 1t3vA4 HIS 20 H 0.06 0.10 0.03 -0.55 8.41 8.05 1t3vA4 HIS 20 HA 0.10 0.23 0.39 -0.75 4.63 4.60 1t3vA4 HIS 20 HB2 0.03 0.01 -0.00 -0.04 3.26 3.26 1t3vA4 HIS 20 HB3 0.06 -0.09 -0.04 -0.04 3.20 3.09 1t3vA4 HIS 20 HD2 0.05 -0.17 -0.39 -0.04 6.97 6.40 1t3vA4 HIS 20 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1t3vA4 PHE 21 H 0.30 0.18 -0.01 -0.55 8.34 8.26 1t3vA4 PHE 21 HA 0.21 0.15 0.53 -0.75 4.62 4.75 1t3vA4 PHE 21 HB2 0.13 0.06 0.03 -0.04 3.15 3.33 1t3vA4 PHE 21 HB3 0.08 -0.11 0.12 -0.04 3.06 3.11 1t3vA4 PHE 21 HD2 0.11 -0.01 -0.15 -0.04 7.28 7.19 1t3vA4 PHE 21 HE2 -0.34 0.01 -0.13 -0.04 7.38 6.88 1t3vA4 PHE 21 HZ -0.15 0.01 -0.14 -0.04 7.32 7.00 1t3vA4 GLY 22 H 0.23 0.07 -0.09 -0.55 8.43 8.10 1t3vA4 GLY 22 HA2 0.05 0.04 0.04 -0.51 4.01 3.63 1t3vA4 GLY 22 HA3 0.10 0.03 0.23 -0.51 4.01 3.87 1t3vA4 ARG 23 H 0.01 0.09 -0.82 -0.55 8.46 7.19 1t3vA4 ARG 23 HA -0.09 0.28 0.48 -0.75 4.34 4.25 1t3vA4 ARG 23 HB2 0.01 -0.10 0.01 -0.04 1.90 1.78 1t3vA4 ARG 23 HB3 -0.04 0.03 0.19 -0.04 1.80 1.94 1t3vA4 ARG 23 HG2 0.03 -0.13 -0.45 -0.04 1.67 1.09 1t3vA4 ARG 23 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.57 1t3vA4 ARG 23 HD2 -0.04 0.11 0.23 -0.04 3.22 3.47 1t3vA4 ARG 23 HD3 -0.04 0.20 0.29 -0.04 3.22 3.63 1t3vA4 ALA 24 H -0.22 0.36 -0.02 -0.55 8.40 7.97 1t3vA4 ALA 24 HA -0.11 0.07 0.47 -0.75 4.34 4.02 1t3vA4 ALA 24 HB3 -0.29 0.01 0.14 -0.04 1.41 1.22 1t3vA4 PRO 25 HA -0.34 0.05 0.46 -0.51 4.44 4.10 1t3vA4 PRO 25 HB2 -0.23 -0.04 0.03 -0.04 2.28 1.99 1t3vA4 PRO 25 HB3 -0.14 0.03 0.10 -0.04 2.02 1.97 1t3vA4 PRO 25 HG2 0.17 0.09 0.04 -0.04 2.03 2.29 1t3vA4 PRO 25 HG3 0.03 0.09 0.13 -0.04 2.03 2.24 1t3vA4 PRO 25 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 1t3vA4 PRO 25 HD3 -0.08 0.22 0.26 -0.04 3.65 4.01 1t3vA4 TYR 26 H -0.18 0.30 -0.06 -0.55 8.29 7.79 1t3vA4 TYR 26 HA -0.20 0.12 0.69 -0.75 4.56 4.42 1t3vA4 TYR 26 HB2 -0.07 0.02 -0.22 -0.04 3.06 2.74 1t3vA4 TYR 26 HB3 -0.04 0.03 -0.25 -0.04 2.98 2.68 1t3vA4 TYR 26 HD2 -0.05 0.11 -0.41 -0.04 7.15 6.76 1t3vA4 TYR 26 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.78 1t3vA4 PHE 27 H 0.15 0.67 0.05 -0.55 8.34 8.65 1t3vA4 PHE 27 HA -0.01 0.18 0.77 -0.75 4.62 4.80 1t3vA4 PHE 27 HB2 0.10 0.02 0.06 -0.04 3.15 3.29 1t3vA4 PHE 27 HB3 -0.24 0.00 -0.11 -0.04 3.06 2.67 1t3vA4 PHE 27 HD2 0.14 0.02 -0.10 -0.04 7.28 7.29 1t3vA4 PHE 27 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.07 1t3vA4 PHE 27 HZ -1.14 -0.01 -0.12 -0.04 7.32 6.02 1t3vA4 ALA 28 H 0.14 0.66 0.15 -0.55 8.40 8.81 1t3vA4 ALA 28 HA 0.14 0.22 0.97 -0.75 4.34 4.91 1t3vA4 ALA 28 HB3 0.07 -0.01 0.13 -0.04 1.41 1.55 1t3vA4 PHE 29 H 0.25 0.67 0.19 -0.55 8.34 8.90 1t3vA4 PHE 29 HA 0.03 0.24 0.78 -0.75 4.62 4.90 1t3vA4 PHE 29 HB2 0.07 -0.02 0.19 -0.04 3.15 3.36 1t3vA4 PHE 29 HB3 0.02 0.05 0.06 -0.04 3.06 3.14 1t3vA4 PHE 29 HD2 -0.03 0.00 -0.25 -0.04 7.28 6.96 1t3vA4 PHE 29 HE2 -0.21 0.02 -0.01 -0.04 7.38 7.13 1t3vA4 PHE 29 HZ -0.14 -0.00 -0.11 -0.04 7.32 7.03 1t3vA4 VAL 30 H 0.16 0.66 0.19 -0.55 8.24 8.70 1t3vA4 VAL 30 HA 0.09 0.02 0.94 -0.75 4.13 4.43 1t3vA4 VAL 30 HB 0.08 0.05 0.14 -0.04 2.12 2.35 1t3vA4 VAL 30 HG13 0.05 0.09 0.12 -0.04 0.97 1.19 1t3vA4 VAL 30 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.94 1t3vA4 LYS 31 H 0.05 0.44 0.38 -0.55 8.42 8.74 1t3vA4 LYS 31 HA 0.03 0.14 0.99 -0.75 4.32 4.73 1t3vA4 LYS 31 HB2 0.02 -0.12 0.24 -0.04 1.87 1.97 1t3vA4 LYS 31 HB3 0.01 0.08 0.23 -0.04 1.79 2.07 1t3vA4 LYS 31 HG2 0.00 0.03 -0.27 -0.04 1.46 1.19 1t3vA4 LYS 31 HG3 0.02 -0.09 -0.23 -0.04 1.46 1.13 1t3vA4 LYS 31 HD2 -0.00 -0.08 -0.05 -0.04 1.69 1.51 1t3vA4 LYS 31 HD3 -0.03 0.15 -0.02 -0.04 1.68 1.74 1t3vA4 LYS 31 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 1t3vA4 LYS 31 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.81 1t3vA4 VAL 32 H 0.01 0.55 0.23 -0.55 8.24 8.48 1t3vA4 VAL 32 HA 0.02 0.00 -0.36 -0.75 4.13 3.04 1t3vA4 VAL 32 HB 0.04 0.16 0.06 -0.04 2.12 2.34 1t3vA4 VAL 32 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 1t3vA4 VAL 32 HG23 0.01 -0.09 -0.48 -0.04 0.95 0.35 1t3vA4 LYS 33 H 0.01 0.09 -0.36 -0.55 8.42 7.61 1t3vA4 LYS 33 HA 0.00 0.24 0.65 -0.75 4.32 4.45 1t3vA4 LYS 33 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1t3vA4 LYS 33 HB3 0.00 -0.14 0.18 -0.04 1.79 1.80 1t3vA4 LYS 33 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1t3vA4 LYS 33 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1t3vA4 LYS 33 HD2 -0.00 0.06 0.07 -0.04 1.69 1.77 1t3vA4 LYS 33 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1t3vA4 LYS 33 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1t3vA4 LYS 33 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 1t3vA4 ASN 34 H 0.00 0.29 -0.07 -0.55 8.53 8.20 1t3vA4 ASN 34 HA -0.00 0.10 0.36 -0.75 4.76 4.46 1t3vA4 ASN 34 HB2 -0.00 -0.01 -0.08 -0.04 2.88 2.75 1t3vA4 ASN 34 HB3 -0.00 0.00 0.00 -0.04 2.79 2.75 1t3vA4 ASN 34 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.84 1t3vA4 ASN 34 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.63 1t3vA4 ASN 35 H -0.00 0.36 0.50 -0.55 8.53 8.84 1t3vA4 ASN 35 HA -0.02 0.16 0.33 -0.75 4.76 4.48 1t3vA4 ASN 35 HB2 -0.02 -0.04 -0.10 -0.04 2.88 2.68 1t3vA4 ASN 35 HB3 -0.02 -0.04 0.08 -0.04 2.79 2.77 1t3vA4 ASN 35 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.96 1t3vA4 ASN 35 HD22 -0.05 0.03 0.06 -0.04 7.74 7.74 1t3vA4 ALA 36 H 0.00 0.34 0.10 -0.55 8.40 8.29 1t3vA4 ALA 36 HA -0.00 0.24 0.77 -0.75 4.34 4.60 1t3vA4 ALA 36 HB3 0.00 -0.02 0.17 -0.04 1.41 1.53 1t3vA4 ILE 37 H 0.01 0.07 0.14 -0.55 8.25 7.93 1t3vA4 ILE 37 HA 0.03 0.42 0.73 -0.75 4.18 4.61 1t3vA4 ILE 37 HB 0.02 -0.04 0.06 -0.04 1.89 1.88 1t3vA4 ILE 37 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.40 1t3vA4 ILE 37 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 1t3vA4 ILE 37 HG23 0.03 0.01 -0.28 -0.04 0.93 0.65 1t3vA4 ILE 37 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 1t3vA4 ALA 38 H 0.01 -0.02 -0.00 -0.55 8.40 7.84 1t3vA4 ALA 38 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1t3vA4 ALA 38 HB3 0.01 0.03 -0.12 -0.04 1.41 1.30 1t3vA4 ASP 39 H 0.02 0.73 0.03 -0.55 8.40 8.64 1t3vA4 ASP 39 HA 0.02 0.08 0.67 -0.75 4.63 4.64 1t3vA4 ASP 39 HB2 0.02 -0.04 -0.34 -0.04 2.71 2.30 1t3vA4 ASP 39 HB3 0.02 0.06 -0.18 -0.04 2.70 2.57 1t3vA4 ILE 40 H 0.04 0.21 0.17 -0.55 8.25 8.12 1t3vA4 ILE 40 HA 0.07 0.23 0.92 -0.75 4.18 4.65 1t3vA4 ILE 40 HB 0.04 -0.02 -0.01 -0.04 1.89 1.86 1t3vA4 ILE 40 HG12 0.05 0.14 -0.07 -0.04 1.49 1.57 1t3vA4 ILE 40 HG13 0.04 -0.05 -0.36 -0.04 1.21 0.79 1t3vA4 ILE 40 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.70 1t3vA4 ILE 40 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.79 1t3vA4 SER 41 H 0.12 0.69 0.18 -0.55 8.46 8.90 1t3vA4 SER 41 HA 0.10 0.06 0.66 -0.75 4.49 4.56 1t3vA4 SER 41 HB2 0.19 0.18 0.25 -0.04 3.95 4.53 1t3vA4 SER 41 HB3 0.18 -0.05 0.09 -0.04 3.93 4.10 1t3vA4 VAL 42 H 0.11 0.21 -0.04 -0.55 8.24 7.97 1t3vA4 VAL 42 HA 0.15 0.28 0.90 -0.75 4.13 4.71 1t3vA4 VAL 42 HB 0.07 -0.04 -0.09 -0.04 2.12 2.01 1t3vA4 VAL 42 HG13 0.04 0.01 0.02 -0.04 0.97 0.99 1t3vA4 VAL 42 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 1t3vA4 GLU 43 H 0.24 0.43 0.02 -0.55 8.60 8.74 1t3vA4 GLU 43 HA 0.15 0.05 0.51 -0.75 4.29 4.25 1t3vA4 GLU 43 HB2 0.37 0.02 0.02 -0.04 2.09 2.45 1t3vA4 GLU 43 HB3 0.19 0.05 0.07 -0.04 1.99 2.26 1t3vA4 GLU 43 HG2 0.27 -0.05 -0.04 -0.04 2.34 2.49 1t3vA4 GLU 43 HG3 0.40 0.05 0.00 -0.04 2.34 2.75 1t3vA4 GLU 44 H 0.09 0.10 0.18 -0.55 8.60 8.42 1t3vA4 GLU 44 HA -0.22 0.08 0.61 -0.75 4.29 4.00 1t3vA4 GLU 44 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.04 1t3vA4 GLU 44 HB3 -0.21 0.09 0.01 -0.04 1.99 1.85 1t3vA4 GLU 44 HG2 0.14 0.03 0.07 -0.04 2.34 2.53 1t3vA4 GLU 44 HG3 0.21 -0.02 0.10 -0.04 2.34 2.59 1t3vA4 ASN 45 H -0.55 0.56 0.26 -0.55 8.53 8.26 1t3vA4 ASN 45 HA -0.23 0.12 0.53 -0.75 4.76 4.42 1t3vA4 ASN 45 HB2 -0.68 -0.06 -0.42 -0.04 2.88 1.68 1t3vA4 ASN 45 HB3 -0.45 0.02 0.02 -0.04 2.79 2.34 1t3vA4 ASN 45 HD21 -1.39 0.04 -0.17 -0.04 7.03 5.47 1t3vA4 ASN 45 HD22 -0.39 -0.10 -0.13 -0.04 7.74 7.08 1t3vA4 PRO 46 HA -0.20 0.11 0.19 -0.51 4.44 4.03 1t3vA4 PRO 46 HB2 -0.18 0.00 -0.05 -0.04 2.28 2.01 1t3vA4 PRO 46 HB3 -0.32 0.07 0.06 -0.04 2.02 1.79 1t3vA4 PRO 46 HG2 -0.14 -0.07 0.05 -0.04 2.03 1.83 1t3vA4 PRO 46 HG3 -0.70 0.08 0.05 -0.04 2.03 1.42 1t3vA4 PRO 46 HD2 -0.13 0.06 0.17 -0.04 3.68 3.74 1t3vA4 PRO 46 HD3 -0.58 0.32 0.22 -0.04 3.65 3.57 1t3vA4 LEU 47 H -0.16 0.15 -0.32 -0.55 8.37 7.49 1t3vA4 LEU 47 HA -0.18 0.19 0.70 -0.75 4.35 4.31 1t3vA4 LEU 47 HB2 -0.12 -0.01 0.05 -0.04 1.64 1.52 1t3vA4 LEU 47 HB3 -0.25 -0.14 0.08 -0.04 1.64 1.28 1t3vA4 LEU 47 HG -0.08 0.05 -0.19 -0.04 1.64 1.37 1t3vA4 LEU 47 HD13 -0.16 -0.04 -0.13 -0.04 0.93 0.55 1t3vA4 LEU 47 HD23 -0.18 0.05 -0.27 -0.04 0.89 0.45 1t3vA4 ALA 48 H -0.19 0.35 -0.32 -0.55 8.40 7.69 1t3vA4 ALA 48 HA -0.19 0.06 0.15 -0.75 4.34 3.61 1t3vA4 ALA 48 HB3 -0.23 0.04 -0.12 -0.04 1.41 1.06 1t3vA4 GLN 49 H -0.12 0.07 -0.33 -0.55 8.47 7.54 1t3vA4 GLN 49 HA -0.07 0.21 0.70 -0.75 4.36 4.45 1t3vA4 GLN 49 HB2 -0.07 0.05 -0.18 -0.04 2.15 1.91 1t3vA4 GLN 49 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.97 1t3vA4 GLN 49 HG2 -0.04 0.02 0.04 -0.04 2.40 2.38 1t3vA4 GLN 49 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 1t3vA4 GLN 49 HE21 -0.03 0.00 0.05 -0.04 6.97 6.95 1t3vA4 GLN 49 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 1t3vA4 ASP 50 H -0.10 0.25 -0.18 -0.55 8.40 7.82 1t3vA4 ASP 50 HA -0.04 0.27 0.82 -0.75 4.63 4.92 1t3vA4 ASP 50 HB2 -0.11 0.05 -0.22 -0.04 2.71 2.39 1t3vA4 ASP 50 HB3 -0.25 -0.07 0.08 -0.04 2.70 2.41 1t3vA4 HIS 51 H -0.03 0.18 0.12 -0.55 8.41 8.12 1t3vA4 HIS 51 HA -0.03 0.15 0.33 -0.75 4.63 4.33 1t3vA4 HIS 51 HB2 0.00 0.03 0.08 -0.04 3.26 3.33 1t3vA4 HIS 51 HB3 -0.01 0.06 0.11 -0.04 3.20 3.31 1t3vA4 HIS 51 HD2 0.02 -0.05 -0.11 -0.04 6.97 6.79 1t3vA4 HIS 51 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.74 1t3vA4 VAL 52 H -0.22 -0.00 -0.69 -0.55 8.24 6.78 1t3vA4 VAL 52 HA -0.06 -0.12 0.29 -0.75 4.13 3.48 1t3vA4 VAL 52 HB -0.03 0.17 -0.12 -0.04 2.12 2.09 1t3vA4 VAL 52 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.03 1t3vA4 VAL 52 HG23 -0.09 -0.03 -0.02 -0.04 0.95 0.77 1t3vA4 HIS 53 H 0.16 0.04 -0.25 -0.55 8.41 7.81 1t3vA4 HIS 53 HA 0.04 0.23 0.71 -0.75 4.63 4.86 1t3vA4 HIS 53 HB2 0.05 0.09 0.03 -0.04 3.26 3.40 1t3vA4 HIS 53 HB3 0.03 -0.06 0.12 -0.04 3.20 3.24 1t3vA4 HIS 53 HD2 0.06 0.01 0.01 -0.04 6.97 7.01 1t3vA4 HIS 53 HE1 -0.03 0.11 -0.03 -0.04 7.75 7.76 1t3vA4 GLY 54 H 0.10 0.32 -0.68 -0.55 8.43 7.62 1t3vA4 GLY 54 HA2 0.08 0.02 0.23 -0.51 4.01 3.83 1t3vA4 GLY 54 HA3 0.12 0.18 0.41 -0.51 4.01 4.20 1t3vA4 ALA 55 H 0.07 -0.03 -0.12 -0.55 8.40 7.77 1t3vA4 ALA 55 HA 0.09 0.24 0.73 -0.75 4.34 4.65 1t3vA4 ALA 55 HB3 0.09 0.04 -0.09 -0.04 1.41 1.41 1t3vA4 VAL 56 H 0.06 0.02 0.00 -0.55 8.24 7.77 1t3vA4 VAL 56 HA 0.17 0.04 0.41 -0.75 4.13 3.99 1t3vA4 VAL 56 HB 0.05 0.00 0.04 -0.04 2.12 2.18 1t3vA4 VAL 56 HG13 0.08 0.03 -0.23 -0.04 0.97 0.80 1t3vA4 VAL 56 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 1t3vA4 PRO 57 HA 0.17 0.06 0.33 -0.51 4.44 4.49 1t3vA4 PRO 57 HB2 -0.08 0.13 -0.12 -0.04 2.28 2.18 1t3vA4 PRO 57 HB3 -0.15 0.02 0.05 -0.04 2.02 1.90 1t3vA4 PRO 57 HG2 0.01 0.21 -0.06 -0.04 2.03 2.15 1t3vA4 PRO 57 HG3 0.15 -0.02 -0.05 -0.04 2.03 2.07 1t3vA4 PRO 57 HD2 0.09 0.17 -0.59 -0.04 3.68 3.31 1t3vA4 PRO 57 HD3 0.12 0.02 -0.08 -0.04 3.65 3.67 1t3vA4 ASN 58 H 0.10 0.13 -0.46 -0.55 8.53 7.75 1t3vA4 ASN 58 HA 0.04 0.10 0.41 -0.75 4.76 4.56 1t3vA4 ASN 58 HB2 0.07 0.07 0.12 -0.04 2.88 3.09 1t3vA4 ASN 58 HB3 0.10 0.03 0.05 -0.04 2.79 2.93 1t3vA4 ASN 58 HD21 0.08 -0.02 -0.08 -0.04 7.03 6.97 1t3vA4 ASN 58 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 1t3vA4 PHE 59 H 0.24 0.29 -0.41 -0.55 8.34 7.91 1t3vA4 PHE 59 HA 0.08 0.09 0.67 -0.75 4.62 4.71 1t3vA4 PHE 59 HB2 0.08 -0.03 0.08 -0.04 3.15 3.24 1t3vA4 PHE 59 HB3 0.11 0.15 0.21 -0.04 3.06 3.48 1t3vA4 PHE 59 HD2 0.17 0.02 0.01 -0.04 7.28 7.44 1t3vA4 PHE 59 HE2 0.27 -0.00 -0.07 -0.04 7.38 7.54 1t3vA4 PHE 59 HZ 0.21 -0.01 -0.05 -0.04 7.32 7.43 1t3vA4 VAL 60 H -0.05 0.35 0.02 -0.55 8.24 8.01 1t3vA4 VAL 60 HA -0.66 0.03 0.17 -0.75 4.13 2.92 1t3vA4 VAL 60 HB 0.20 0.03 -0.03 -0.04 2.12 2.28 1t3vA4 VAL 60 HG13 -0.36 -0.00 -0.03 -0.04 0.97 0.55 1t3vA4 VAL 60 HG23 0.13 0.06 0.01 -0.04 0.95 1.11 1t3vA4 LYS 61 H -0.01 0.55 -0.29 -0.55 8.42 8.12 1t3vA4 LYS 61 HA 0.02 0.04 0.44 -0.75 4.32 4.06 1t3vA4 LYS 61 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 1t3vA4 LYS 61 HB3 0.00 0.01 -0.11 -0.04 1.79 1.65 1t3vA4 LYS 61 HG2 0.04 0.01 -0.06 -0.04 1.46 1.41 1t3vA4 LYS 61 HG3 0.01 -0.09 -0.15 -0.04 1.46 1.20 1t3vA4 LYS 61 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 1t3vA4 LYS 61 HD3 -0.02 0.18 0.00 -0.04 1.68 1.80 1t3vA4 LYS 61 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1t3vA4 LYS 61 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1t3vA4 GLU 62 H -0.07 0.65 -0.28 -0.55 8.60 8.34 1t3vA4 GLU 62 HA -0.02 0.09 0.72 -0.75 4.29 4.32 1t3vA4 GLU 62 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 1t3vA4 GLU 62 HB3 0.04 0.07 0.18 -0.04 1.99 2.24 1t3vA4 GLU 62 HG2 0.19 -0.07 0.08 -0.04 2.34 2.50 1t3vA4 GLU 62 HG3 -0.04 0.06 -0.07 -0.04 2.34 2.25 1t3vA4 LYS 63 H -0.18 0.34 -0.43 -0.55 8.42 7.60 1t3vA4 LYS 63 HA -0.13 0.08 0.33 -0.75 4.32 3.85 1t3vA4 LYS 63 HB2 -0.32 0.12 0.15 -0.04 1.87 1.79 1t3vA4 LYS 63 HB3 -0.29 -0.04 0.12 -0.04 1.79 1.54 1t3vA4 LYS 63 HG2 -0.49 0.05 -0.11 -0.04 1.46 0.88 1t3vA4 LYS 63 HG3 -0.27 -0.08 -0.04 -0.04 1.46 1.04 1t3vA4 LYS 63 HD2 0.02 0.07 -0.11 -0.04 1.69 1.63 1t3vA4 LYS 63 HD3 0.23 -0.02 -0.11 -0.04 1.68 1.74 1t3vA4 LYS 63 HE2 0.47 -0.04 -0.04 -0.04 2.99 3.33 1t3vA4 LYS 63 HE3 0.17 0.01 -0.02 -0.04 2.99 3.11 1t3vA4 GLY 64 H -0.12 0.40 -1.00 -0.55 8.43 7.17 1t3vA4 GLY 64 HA2 -0.10 0.08 0.23 -0.51 4.01 3.71 1t3vA4 GLY 64 HA3 -0.11 -0.04 0.28 -0.51 4.01 3.63 1t3vA4 ALA 65 H -0.24 0.03 -0.43 -0.55 8.40 7.22 1t3vA4 ALA 65 HA -0.31 0.12 0.57 -0.75 4.34 3.97 1t3vA4 ALA 65 HB3 -0.60 0.00 -0.03 -0.04 1.41 0.74 1t3vA4 GLU 66 H -0.11 0.20 0.35 -0.55 8.60 8.49 1t3vA4 GLU 66 HA -0.07 0.18 0.81 -0.75 4.29 4.46 1t3vA4 GLU 66 HB2 -0.06 -0.24 0.18 -0.04 2.09 1.93 1t3vA4 GLU 66 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.94 1t3vA4 GLU 66 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 1t3vA4 GLU 66 HG3 -0.07 0.13 -0.43 -0.04 2.34 1.93 1t3vA4 LEU 67 H -0.07 0.52 0.49 -0.55 8.37 8.76 1t3vA4 LEU 67 HA -0.20 0.35 0.93 -0.75 4.35 4.68 1t3vA4 LEU 67 HB2 -0.10 0.04 -0.21 -0.04 1.64 1.32 1t3vA4 LEU 67 HB3 -0.09 -0.00 -0.05 -0.04 1.64 1.46 1t3vA4 LEU 67 HG -0.30 -0.05 -0.14 -0.04 1.64 1.10 1t3vA4 LEU 67 HD13 -0.28 0.03 -0.11 -0.04 0.93 0.53 1t3vA4 LEU 67 HD23 -0.53 0.00 -0.14 -0.04 0.89 0.19 1t3vA4 VAL 68 H -0.31 0.40 0.17 -0.55 8.24 7.94 1t3vA4 VAL 68 HA -0.26 0.07 0.94 -0.75 4.13 4.12 1t3vA4 VAL 68 HB -0.69 -0.03 0.12 -0.04 2.12 1.48 1t3vA4 VAL 68 HG13 -0.45 -0.00 -0.14 -0.04 0.97 0.34 1t3vA4 VAL 68 HG23 -1.49 0.06 -0.35 -0.04 0.95 -0.88 1t3vA4 ILE 69 H -0.13 0.66 0.20 -0.55 8.25 8.44 1t3vA4 ILE 69 HA -0.12 0.20 0.82 -0.75 4.18 4.33 1t3vA4 ILE 69 HB -0.04 -0.00 0.13 -0.04 1.89 1.93 1t3vA4 ILE 69 HG12 -0.24 0.02 -0.08 -0.04 1.49 1.15 1t3vA4 ILE 69 HG13 -0.19 -0.08 -0.13 -0.04 1.21 0.77 1t3vA4 ILE 69 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1t3vA4 ILE 69 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 1t3vA4 VAL 70 H -0.05 0.74 0.34 -0.55 8.24 8.71 1t3vA4 VAL 70 HA 0.06 0.17 0.76 -0.75 4.13 4.37 1t3vA4 VAL 70 HB 0.10 -0.16 -0.01 -0.04 2.12 2.01 1t3vA4 VAL 70 HG13 0.00 0.02 -0.35 -0.04 0.97 0.60 1t3vA4 VAL 70 HG23 -0.04 0.06 -0.09 -0.04 0.95 0.85 1t3vA4 ARG 71 H 0.10 0.21 0.02 -0.55 8.46 8.24 1t3vA4 ARG 71 HA 0.05 -0.03 0.99 -0.75 4.34 4.60 1t3vA4 ARG 71 HB2 0.10 0.11 0.34 -0.04 1.90 2.41 1t3vA4 ARG 71 HB3 0.08 0.01 0.19 -0.04 1.80 2.03 1t3vA4 ARG 71 HG2 0.05 0.08 -0.19 -0.04 1.67 1.56 1t3vA4 ARG 71 HG3 0.06 -0.02 -0.24 -0.04 1.67 1.43 1t3vA4 ARG 71 HD2 0.04 -0.12 -0.19 -0.04 3.22 2.91 1t3vA4 ARG 71 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 1t3vA4 GLY 72 H 0.16 0.36 0.19 -0.55 8.43 8.60 1t3vA4 GLY 72 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 1t3vA4 GLY 72 HA3 0.15 -0.02 0.34 -0.51 4.01 3.97 1t3vA4 ILE 73 H 0.04 0.50 -0.25 -0.55 8.25 7.99 1t3vA4 ILE 73 HA 0.10 -0.22 0.61 -0.75 4.18 3.91 1t3vA4 ILE 73 HB 0.05 0.00 0.05 -0.04 1.89 1.94 1t3vA4 ILE 73 HG12 -0.13 0.02 0.11 -0.04 1.49 1.45 1t3vA4 ILE 73 HG13 0.01 -0.09 0.14 -0.04 1.21 1.23 1t3vA4 ILE 73 HG23 -0.07 0.07 -0.06 -0.04 0.93 0.83 1t3vA4 ILE 73 HD13 -0.24 0.04 -0.11 -0.04 0.88 0.52 1t3vA4 GLY 74 H -0.04 0.22 0.20 -0.55 8.43 8.26 1t3vA4 GLY 74 HA2 -0.02 0.19 0.30 -0.51 4.01 3.97 1t3vA4 GLY 74 HA3 -0.03 0.08 0.40 -0.51 4.01 3.96 1t3vA4 ARG 75 H 0.00 0.27 0.13 -0.55 8.46 8.31 1t3vA4 ARG 75 HA -0.17 0.09 0.24 -0.75 4.34 3.75 1t3vA4 ARG 75 HB2 0.10 0.09 0.13 -0.04 1.90 2.18 1t3vA4 ARG 75 HB3 0.03 -0.00 0.13 -0.04 1.80 1.92 1t3vA4 ARG 75 HG2 0.08 0.06 -0.05 -0.04 1.67 1.73 1t3vA4 ARG 75 HG3 -0.02 -0.05 -0.16 -0.04 1.67 1.40 1t3vA4 ARG 75 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1t3vA4 ARG 75 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.10 1t3vA4 ARG 76 H -0.03 0.14 -0.08 -0.55 8.46 7.94 1t3vA4 ARG 76 HA -0.09 0.10 0.31 -0.75 4.34 3.91 1t3vA4 ARG 76 HB2 -0.02 0.07 0.05 -0.04 1.90 1.97 1t3vA4 ARG 76 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 1t3vA4 ARG 76 HG2 -0.01 -0.16 -0.15 -0.04 1.67 1.31 1t3vA4 ARG 76 HG3 0.02 0.02 -0.28 -0.04 1.67 1.39 1t3vA4 ARG 76 HD2 0.03 0.05 -0.03 -0.04 3.22 3.23 1t3vA4 ARG 76 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1t3vA4 ALA 77 H -0.12 0.37 -0.48 -0.55 8.40 7.62 1t3vA4 ALA 77 HA -0.29 0.15 0.76 -0.75 4.34 4.21 1t3vA4 ALA 77 HB3 -0.23 0.00 0.05 -0.04 1.41 1.20 1t3vA4 ILE 78 H -0.23 0.26 0.07 -0.55 8.25 7.81 1t3vA4 ILE 78 HA -0.09 0.08 0.46 -0.75 4.18 3.87 1t3vA4 ILE 78 HB -0.24 0.08 0.17 -0.04 1.89 1.86 1t3vA4 ILE 78 HG12 -0.31 -0.04 -0.11 -0.04 1.49 0.99 1t3vA4 ILE 78 HG13 -0.73 0.02 -0.06 -0.04 1.21 0.40 1t3vA4 ILE 78 HG23 -0.18 0.02 -0.06 -0.04 0.93 0.67 1t3vA4 ILE 78 HD13 -0.21 0.02 -0.04 -0.04 0.88 0.60 1t3vA4 ALA 79 H -0.18 0.63 -0.14 -0.55 8.40 8.17 1t3vA4 ALA 79 HA -0.13 0.01 0.11 -0.75 4.34 3.58 1t3vA4 ALA 79 HB3 -0.19 0.04 -0.06 -0.04 1.41 1.16 1t3vA4 ALA 80 H -0.40 0.38 -0.81 -0.55 8.40 7.02 1t3vA4 ALA 80 HA -0.17 0.10 0.63 -0.75 4.34 4.15 1t3vA4 ALA 80 HB3 -0.57 -0.00 0.03 -0.04 1.41 0.83 1t3vA4 PHE 81 H -0.62 0.30 0.04 -0.55 8.34 7.51 1t3vA4 PHE 81 HA -0.09 0.06 0.32 -0.75 4.62 4.16 1t3vA4 PHE 81 HB2 -0.16 0.07 0.14 -0.04 3.15 3.16 1t3vA4 PHE 81 HB3 -0.12 0.21 0.01 -0.04 3.06 3.12 1t3vA4 PHE 81 HD2 -0.20 0.00 -0.13 -0.04 7.28 6.91 1t3vA4 PHE 81 HE2 -0.44 -0.06 -0.16 -0.04 7.38 6.67 1t3vA4 PHE 81 HZ -0.83 -0.07 -0.12 -0.04 7.32 6.26 1t3vA4 GLU 82 H -0.01 0.63 -0.13 -0.55 8.60 8.54 1t3vA4 GLU 82 HA 0.00 -0.00 0.37 -0.75 4.29 3.90 1t3vA4 GLU 82 HB2 -0.06 -0.01 -0.11 -0.04 2.09 1.87 1t3vA4 GLU 82 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1t3vA4 GLU 82 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 1t3vA4 GLU 82 HG3 -0.03 0.10 -0.13 -0.04 2.34 2.24 1t3vA4 ALA 83 H -0.03 0.54 -0.72 -0.55 8.40 7.64 1t3vA4 ALA 83 HA -0.02 0.02 0.64 -0.75 4.34 4.22 1t3vA4 ALA 83 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1t3vA4 MET 84 H 0.02 0.38 -0.22 -0.55 8.47 8.10 1t3vA4 MET 84 HA 0.00 0.14 0.68 -0.75 4.52 4.58 1t3vA4 MET 84 HB2 -0.00 0.03 0.16 -0.04 2.15 2.30 1t3vA4 MET 84 HB3 0.00 0.02 0.03 -0.04 2.03 2.03 1t3vA4 MET 84 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.48 1t3vA4 MET 84 HG3 0.05 0.01 0.03 -0.04 2.56 2.62 1t3vA4 MET 84 HE3 -0.01 0.03 0.00 -0.04 2.10 2.08 1t3vA4 GLY 85 H 0.00 0.17 -0.12 -0.55 8.43 7.93 1t3vA4 GLY 85 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.65 1t3vA4 GLY 85 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1t3vA4 VAL 86 H 0.03 0.45 -0.38 -0.55 8.24 7.78 1t3vA4 VAL 86 HA -0.06 0.18 0.31 -0.75 4.13 3.81 1t3vA4 VAL 86 HB 0.10 -0.10 0.11 -0.04 2.12 2.19 1t3vA4 VAL 86 HG13 -0.25 -0.06 -0.40 -0.04 0.97 0.22 1t3vA4 VAL 86 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.89 1t3vA4 LYS 87 H -0.09 0.45 0.38 -0.55 8.42 8.61 1t3vA4 LYS 87 HA -0.08 0.04 0.41 -0.75 4.32 3.93 1t3vA4 LYS 87 HB2 -0.06 0.10 0.17 -0.04 1.87 2.04 1t3vA4 LYS 87 HB3 -0.11 0.01 0.20 -0.04 1.79 1.85 1t3vA4 LYS 87 HG2 -0.14 -0.10 -0.16 -0.04 1.46 1.01 1t3vA4 LYS 87 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 1t3vA4 LYS 87 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1t3vA4 LYS 87 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1t3vA4 LYS 87 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1t3vA4 LYS 87 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1t3vA4 VAL 88 H -0.11 0.22 0.06 -0.55 8.24 7.86 1t3vA4 VAL 88 HA -0.25 0.18 0.97 -0.75 4.13 4.27 1t3vA4 VAL 88 HB -0.28 0.10 -0.27 -0.04 2.12 1.63 1t3vA4 VAL 88 HG13 -0.05 -0.01 0.04 -0.04 0.97 0.91 1t3vA4 VAL 88 HG23 -0.12 0.00 -0.07 -0.04 0.95 0.72 1t3vA4 ILE 89 H -0.19 0.17 0.11 -0.55 8.25 7.79 1t3vA4 ILE 89 HA -0.06 0.07 0.83 -0.75 4.18 4.26 1t3vA4 ILE 89 HB -0.19 -0.08 0.11 -0.04 1.89 1.69 1t3vA4 ILE 89 HG12 -0.07 0.05 -0.27 -0.04 1.49 1.15 1t3vA4 ILE 89 HG13 -0.19 -0.09 -0.10 -0.04 1.21 0.79 1t3vA4 ILE 89 HG23 -0.03 0.04 -0.08 -0.04 0.93 0.81 1t3vA4 ILE 89 HD13 -0.47 -0.00 -0.14 -0.04 0.88 0.22 1t3vA4 LYS 90 H -0.01 0.21 0.32 -0.55 8.42 8.38 1t3vA4 LYS 90 HA -0.01 0.35 0.96 -0.75 4.32 4.87 1t3vA4 LYS 90 HB2 0.03 -0.03 0.11 -0.04 1.87 1.95 1t3vA4 LYS 90 HB3 0.03 -0.02 0.18 -0.04 1.79 1.94 1t3vA4 LYS 90 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 1t3vA4 LYS 90 HG3 -0.04 0.01 -0.21 -0.04 1.46 1.18 1t3vA4 LYS 90 HD2 0.09 -0.02 -0.04 -0.04 1.69 1.68 1t3vA4 LYS 90 HD3 -0.12 -0.09 -0.07 -0.04 1.68 1.35 1t3vA4 LYS 90 HE2 -0.06 0.05 -0.26 -0.04 2.99 2.67 1t3vA4 LYS 90 HE3 0.00 -0.12 0.07 -0.04 2.99 2.90 1t3vA4 GLY 91 H 0.03 0.20 0.33 -0.55 8.43 8.44 1t3vA4 GLY 91 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 1t3vA4 GLY 91 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 1t3vA4 ALA 92 H 0.02 0.19 -0.19 -0.55 8.40 7.88 1t3vA4 ALA 92 HA 0.03 0.08 0.23 -0.75 4.34 3.92 1t3vA4 ALA 92 HB3 0.02 0.00 -0.09 -0.04 1.41 1.31 1t3vA4 SER 93 H 0.03 0.29 0.17 -0.55 8.46 8.40 1t3vA4 SER 93 HA 0.03 0.06 0.28 -0.75 4.49 4.10 1t3vA4 SER 93 HB2 0.02 -0.05 0.06 -0.04 3.95 3.93 1t3vA4 SER 93 HB3 0.02 0.13 0.24 -0.04 3.93 4.28 1t3vA4 GLY 94 H 0.02 0.23 0.20 -0.55 8.43 8.33 1t3vA4 GLY 94 HA2 0.02 0.04 0.28 -0.51 4.01 3.83 1t3vA4 GLY 94 HA3 0.02 0.15 0.87 -0.51 4.01 4.54 1t3vA4 THR 95 H 0.01 0.09 0.16 -0.55 8.28 8.00 1t3vA4 THR 95 HA 0.01 0.31 0.84 -0.75 4.39 4.80 1t3vA4 THR 95 HB 0.01 0.09 0.02 -0.04 4.32 4.40 1t3vA4 THR 95 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1t3vA4 VAL 96 H 0.02 0.50 0.11 -0.55 8.24 8.32 1t3vA4 VAL 96 HA 0.03 0.09 0.45 -0.75 4.13 3.95 1t3vA4 VAL 96 HB 0.02 0.04 0.18 -0.04 2.12 2.32 1t3vA4 VAL 96 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 1t3vA4 VAL 96 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 1t3vA4 GLU 97 H 0.02 0.55 0.04 -0.55 8.60 8.67 1t3vA4 GLU 97 HA 0.02 0.08 0.26 -0.75 4.29 3.89 1t3vA4 GLU 97 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 1t3vA4 GLU 97 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 1t3vA4 GLU 97 HG2 0.01 0.11 -0.17 -0.04 2.34 2.24 1t3vA4 GLU 97 HG3 0.01 -0.03 -0.24 -0.04 2.34 2.04 1t3vA4 GLU 98 H 0.02 0.13 -0.92 -0.55 8.60 7.28 1t3vA4 GLU 98 HA 0.02 0.17 0.77 -0.75 4.29 4.49 1t3vA4 GLU 98 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.04 1t3vA4 GLU 98 HB3 0.02 -0.04 0.17 -0.04 1.99 2.09 1t3vA4 GLU 98 HG2 0.02 0.07 -0.05 -0.04 2.34 2.34 1t3vA4 GLU 98 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 1t3vA4 VAL 99 H 0.03 0.67 0.12 -0.55 8.24 8.50 1t3vA4 VAL 99 HA 0.04 0.03 0.35 -0.75 4.13 3.80 1t3vA4 VAL 99 HB 0.03 0.08 0.08 -0.04 2.12 2.28 1t3vA4 VAL 99 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1t3vA4 VAL 99 HG23 0.03 -0.04 -0.21 -0.04 0.95 0.70 1t3vA4 VAL 100 H 0.05 0.51 -0.20 -0.55 8.24 8.05 1t3vA4 VAL 100 HA 0.11 0.06 0.44 -0.75 4.13 3.99 1t3vA4 VAL 100 HB 0.04 -0.01 0.01 -0.04 2.12 2.13 1t3vA4 VAL 100 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 1t3vA4 VAL 100 HG23 0.06 0.00 0.00 -0.04 0.95 0.97 1t3vA4 ASN 101 H 0.03 0.20 -0.34 -0.55 8.53 7.88 1t3vA4 ASN 101 HA 0.00 0.04 0.29 -0.75 4.76 4.34 1t3vA4 ASN 101 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1t3vA4 ASN 101 HB3 0.02 0.10 0.20 -0.04 2.79 3.06 1t3vA4 ASN 101 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 1t3vA4 ASN 101 HD22 -0.00 -0.02 -0.09 -0.04 7.74 7.60 1t3vA4 GLN 102 H 0.04 0.67 -0.10 -0.55 8.47 8.53 1t3vA4 GLN 102 HA 0.02 0.00 0.34 -0.75 4.36 3.97 1t3vA4 GLN 102 HB2 0.06 0.08 0.08 -0.04 2.15 2.32 1t3vA4 GLN 102 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 1t3vA4 GLN 102 HG2 0.02 -0.04 -0.00 -0.04 2.40 2.34 1t3vA4 GLN 102 HG3 0.03 0.04 -0.23 -0.04 2.39 2.19 1t3vA4 GLN 102 HE21 0.02 -0.10 -0.03 -0.04 6.97 6.82 1t3vA4 GLN 102 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 1t3vA4 TYR 103 H 0.14 0.52 -0.31 -0.55 8.29 8.08 1t3vA4 TYR 103 HA -0.00 -0.06 0.73 -0.75 4.56 4.48 1t3vA4 TYR 103 HB2 -0.00 -0.07 0.06 -0.04 3.06 3.00 1t3vA4 TYR 103 HB3 -0.00 0.16 0.17 -0.04 2.98 3.27 1t3vA4 TYR 103 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 1t3vA4 TYR 103 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 1t3vA4 LEU 104 H -0.05 0.62 0.09 -0.55 8.37 8.48 1t3vA4 LEU 104 HA -0.49 0.04 0.27 -0.75 4.35 3.41 1t3vA4 LEU 104 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 1t3vA4 LEU 104 HB3 -0.09 0.02 0.01 -0.04 1.64 1.54 1t3vA4 LEU 104 HG -0.11 -0.01 -0.03 -0.04 1.64 1.45 1t3vA4 LEU 104 HD13 0.12 -0.06 -0.07 -0.04 0.93 0.88 1t3vA4 LEU 104 HD23 -0.00 0.05 -0.15 -0.04 0.89 0.75 1t3vA4 SER 105 H -0.09 0.43 -0.45 -0.55 8.46 7.80 1t3vA4 SER 105 HA -0.07 0.08 0.62 -0.75 4.49 4.36 1t3vA4 SER 105 HB2 -0.03 0.17 0.07 -0.04 3.95 4.12 1t3vA4 SER 105 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.78 1t3vA4 GLY 106 H -0.12 0.32 -0.25 -0.55 8.43 7.83 1t3vA4 GLY 106 HA2 -0.08 0.08 0.30 -0.51 4.01 3.80 1t3vA4 GLY 106 HA3 -0.05 0.10 0.78 -0.51 4.01 4.33 1t3vA4 GLN 107 H -0.00 0.34 0.22 -0.55 8.47 8.48 1t3vA4 GLN 107 HA 0.02 0.03 0.35 -0.75 4.36 4.00 1t3vA4 GLN 107 HB2 0.03 -0.02 0.08 -0.04 2.15 2.21 1t3vA4 GLN 107 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 1t3vA4 GLN 107 HG2 -0.00 0.00 0.05 -0.04 2.40 2.41 1t3vA4 GLN 107 HG3 0.01 -0.08 0.08 -0.04 2.39 2.36 1t3vA4 GLN 107 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1t3vA4 GLN 107 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1t3vA4 LEU 108 H 0.09 0.21 -0.05 -0.55 8.37 8.07 1t3vA4 LEU 108 HA 0.06 0.02 0.33 -0.75 4.35 4.01 1t3vA4 LEU 108 HB2 0.22 -0.03 -0.03 -0.04 1.64 1.76 1t3vA4 LEU 108 HB3 0.14 0.03 -0.13 -0.04 1.64 1.64 1t3vA4 LEU 108 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 1t3vA4 LEU 108 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1t3vA4 LEU 108 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1t3vA4 LYS 109 H 0.04 0.15 0.20 -0.55 8.42 8.26 1t3vA4 LYS 109 HA 0.05 0.20 0.74 -0.75 4.32 4.55 1t3vA4 LYS 109 HB2 0.03 0.05 0.10 -0.04 1.87 2.00 1t3vA4 LYS 109 HB3 0.03 -0.07 -0.02 -0.04 1.79 1.69 1t3vA4 LYS 109 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.40 1t3vA4 LYS 109 HG3 0.03 -0.09 0.04 -0.04 1.46 1.40 1t3vA4 LYS 109 HD2 0.03 0.18 -0.16 -0.04 1.69 1.70 1t3vA4 LYS 109 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1t3vA4 LYS 109 HE2 0.02 -0.07 -0.00 -0.04 2.99 2.90 1t3vA4 LYS 109 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1t3vA4 ASP 110 H 0.03 0.20 0.07 -0.55 8.40 8.16 1t3vA4 ASP 110 HA -0.01 0.11 0.73 -0.75 4.63 4.71 1t3vA4 ASP 110 HB2 -0.00 0.02 0.11 -0.04 2.71 2.80 1t3vA4 ASP 110 HB3 -0.00 0.01 -0.12 -0.04 2.70 2.55 1t3vA4 SER 111 H 0.02 0.13 -0.02 -0.55 8.46 8.05 1t3vA4 SER 111 HA 0.03 0.05 0.31 -0.75 4.49 4.11 1t3vA4 SER 111 HB2 0.03 0.00 0.04 -0.04 3.95 3.98 1t3vA4 SER 111 HB3 0.06 0.00 -0.05 -0.04 3.93 3.90 1t3vA4 ASP 112 H 0.03 0.14 0.14 -0.55 8.40 8.16 1t3vA4 ASP 112 HA 0.06 0.12 0.56 -0.75 4.63 4.61 1t3vA4 ASP 112 HB2 0.02 -0.06 0.17 -0.04 2.71 2.80 1t3vA4 ASP 112 HB3 0.02 0.04 -0.00 -0.04 2.70 2.71 1t3vA4 TYR 113 H 0.16 0.20 0.20 -0.55 8.29 8.29 1t3vA4 TYR 113 HA -0.01 0.08 0.74 -0.75 4.56 4.62 1t3vA4 TYR 113 HB2 -0.01 0.05 0.08 -0.04 3.06 3.14 1t3vA4 TYR 113 HB3 -0.01 0.04 -0.09 -0.04 2.98 2.88 1t3vA4 TYR 113 HD2 -0.01 0.19 -0.03 -0.04 7.15 7.25 1t3vA4 TYR 113 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1t3vA4 GLU 114 H -0.19 0.09 0.14 -0.55 8.60 8.09 1t3vA4 GLU 114 HA 0.02 0.09 0.71 -0.75 4.29 4.36 1t3vA4 GLU 114 HB2 -0.03 0.14 0.07 -0.04 2.09 2.24 1t3vA4 GLU 114 HB3 -0.06 -0.00 0.09 -0.04 1.99 1.98 1t3vA4 GLU 114 HG2 -0.22 -0.04 0.11 -0.04 2.34 2.16 1t3vA4 GLU 114 HG3 -0.09 -0.04 0.08 -0.04 2.34 2.24 1t3vA4 VAL 115 H 0.05 0.10 0.11 -0.55 8.24 7.95 1t3vA4 VAL 115 HA 0.09 0.13 0.60 -0.75 4.13 4.19 1t3vA4 VAL 115 HB 0.07 -0.14 0.10 -0.04 2.12 2.10 1t3vA4 VAL 115 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1t3vA4 VAL 115 HG23 0.04 0.03 0.00 -0.04 0.95 0.99 1t3vA4 HIS 116 H 0.13 0.04 0.02 -0.55 8.41 8.05 1t3vA4 HIS 116 HA 0.01 0.22 0.85 -0.75 4.63 4.95 1t3vA4 HIS 116 HB2 0.01 0.01 -0.10 -0.04 3.26 3.14 1t3vA4 HIS 116 HB3 0.01 -0.08 0.05 -0.04 3.20 3.13 1t3vA4 HIS 116 HD2 -0.03 0.02 -0.32 -0.04 6.97 6.60 1t3vA4 HIS 116 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1t3vA4 ASP 117 H 0.13 0.03 -0.14 -0.55 8.40 7.88 1t3vA4 ASP 117 HA 0.08 0.11 0.54 -0.75 4.63 4.61 1t3vA4 ASP 117 HB2 0.14 0.19 -0.07 -0.04 2.71 2.92 1t3vA4 ASP 117 HB3 -0.12 -0.06 -0.00 -0.04 2.70 2.47 1t3vA4 HIS 118 H 0.01 0.34 0.19 -0.55 8.41 8.40 1t3vA4 HIS 118 HA 0.01 0.13 0.56 -0.75 4.63 4.57 1t3vA4 HIS 118 HB2 0.01 0.02 -0.39 -0.04 3.26 2.87 1t3vA4 HIS 118 HB3 0.02 0.02 -0.26 -0.04 3.20 2.94 1t3vA4 HIS 118 HD2 0.01 0.09 0.11 -0.04 6.97 7.13 1t3vA4 HIS 118 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1t3vA4 HIS 119 H -0.26 0.20 0.08 -0.55 8.41 7.89 1t3vA4 HIS 119 HA -0.10 0.03 0.67 -0.75 4.63 4.48 1t3vA4 HIS 119 HB2 -0.18 -0.01 0.14 -0.04 3.26 3.17 1t3vA4 HIS 119 HB3 -0.22 0.01 0.21 -0.04 3.20 3.15 1t3vA4 HIS 119 HD2 -0.10 -0.02 0.03 -0.04 6.97 6.83 1t3vA4 HIS 119 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.75 1t3vA4 HIS 120 H 0.12 0.17 0.21 -0.55 8.41 8.36 1t3vA4 HIS 120 HA -0.14 0.08 0.45 -0.75 4.63 4.26 1t3vA4 HIS 120 HB2 -0.07 0.04 0.12 -0.04 3.26 3.30 1t3vA4 HIS 120 HB3 -0.02 0.02 -0.11 -0.04 3.20 3.05 1t3vA4 HIS 120 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1t3vA4 HIS 120 HE1 0.04 0.02 0.00 -0.04 7.75 7.76 1t3vA4 HIS 121 H -0.21 0.13 0.06 -0.55 8.41 7.84 1t3vA4 HIS 121 HA -0.32 0.14 0.44 -0.75 4.63 4.13 1t3vA4 HIS 121 HB2 -0.13 -0.01 0.22 -0.04 3.26 3.30 1t3vA4 HIS 121 HB3 -0.08 0.04 0.13 -0.04 3.20 3.25 1t3vA4 HIS 121 HD2 -0.40 -0.03 0.07 -0.04 6.97 6.57 1t3vA4 HIS 121 HE1 -0.07 0.01 -0.00 -0.04 7.75 7.65 1t3vA4 GLU 122 H -0.16 0.66 -0.14 -0.55 8.60 8.40 1t3vA4 GLU 122 HA 0.12 0.14 0.74 -0.75 4.29 4.54 1t3vA4 GLU 122 HB2 0.12 0.01 0.07 -0.04 2.09 2.25 1t3vA4 GLU 122 HB3 0.12 -0.00 0.07 -0.04 1.99 2.14 1t3vA4 GLU 122 HG2 0.11 0.06 -0.10 -0.04 2.34 2.37 1t3vA4 GLU 122 HG3 0.14 -0.12 -0.51 -0.04 2.34 1.82 1t3vA4 HIS 123 H 0.26 0.31 -0.00 -0.55 8.41 8.44 1t3vA4 HIS 123 HA 0.11 0.07 0.27 -0.75 4.63 4.33 1t3vA4 HIS 123 HB2 0.04 -0.03 0.07 -0.04 3.26 3.30 1t3vA4 HIS 123 HB3 0.13 0.19 0.11 -0.04 3.20 3.59 1t3vA4 HIS 123 HD2 -0.06 0.03 -0.06 -0.04 6.97 6.84 1t3vA4 HIS 123 HE1 -0.03 -0.01 -0.07 -0.04 7.75 7.60 1t3vA4 HIS 124 H -0.22 0.19 0.05 -0.55 8.41 7.89 1t3vA4 HIS 124 HA -0.90 0.05 0.16 -0.75 4.63 3.18 1t3vA4 HIS 124 HB2 -0.32 0.02 0.02 -0.04 3.26 2.94 1t3vA4 HIS 124 HB3 -0.29 0.08 0.00 -0.04 3.20 2.94 1t3vA4 HIS 124 HD2 -0.08 0.02 0.04 -0.04 6.97 6.90 1t3vA4 HIS 124 HE1 -0.06 -0.00 -0.00 -0.04 7.75 7.63