============================================================================= 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 3.415 14.993 3.699 -99.200 -91.000 PHE 21 1.000 2.245 7.158 -3.283 -99.200 -91.000 TYR 26 0.840 12.283 3.392 5.221 -99.200 -91.000 PHE 27 1.000 5.820 4.373 -1.912 -99.200 -91.000 PHE 29 1.000 2.810 -1.561 -3.262 -99.200 -91.000 HIS 51 0.900 16.021 13.589 -10.984 -99.200 -91.000 HIS 53 0.900 11.029 17.548 -11.537 -99.200 -91.000 PHE 59 1.000 9.600 0.789 -5.874 -99.200 -91.000 PHE 81 1.000 -1.390 4.355 -6.020 -99.200 -91.000 TYR 103 0.840 -9.400 -2.770 2.331 -99.200 -91.000 TYR 113 0.840 -10.773 7.185 -6.934 -99.200 -91.000 HIS 116 0.900 -12.937 15.890 -16.173 -99.200 -91.000 HIS 118 0.900 -2.505 15.455 -14.796 -99.200 -91.000 HIS 119 0.900 -1.500 7.772 -17.930 -99.200 -91.000 HIS 120 0.900 1.302 14.064 -22.325 -99.200 -91.000 HIS 121 0.900 6.013 12.526 -21.068 -99.200 -91.000 HIS 123 0.900 2.464 1.821 -21.732 -99.200 -91.000 HIS 124 0.900 1.041 -1.566 -19.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3vA18 MET 1 HA -0.03 -0.05 0.21 -0.75 4.52 3.89 1t3vA18 MET 1 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 1t3vA18 MET 1 HB3 0.02 -0.05 -0.03 -0.04 2.03 1.92 1t3vA18 MET 1 HG2 0.04 -0.02 -0.38 -0.04 2.63 2.23 1t3vA18 MET 1 HG3 -0.00 -0.06 -0.10 -0.04 2.56 2.36 1t3vA18 MET 1 HE3 0.01 0.02 -0.08 -0.04 2.10 2.00 1t3vA18 ILE 2 H -0.03 0.16 0.22 -0.55 8.25 8.05 1t3vA18 ILE 2 HA 0.02 0.24 0.82 -0.75 4.18 4.51 1t3vA18 ILE 2 HB -0.30 -0.15 -0.01 -0.04 1.89 1.39 1t3vA18 ILE 2 HG12 -0.08 0.10 -0.38 -0.04 1.49 1.09 1t3vA18 ILE 2 HG13 -0.13 0.09 -0.28 -0.04 1.21 0.85 1t3vA18 ILE 2 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1t3vA18 ILE 2 HD13 -0.23 0.02 -0.16 -0.04 0.88 0.47 1t3vA18 ILE 3 H 0.17 0.88 0.22 -0.55 8.25 8.97 1t3vA18 ILE 3 HA 0.03 0.12 0.51 -0.75 4.18 4.09 1t3vA18 ILE 3 HB 0.08 0.03 0.05 -0.04 1.89 2.01 1t3vA18 ILE 3 HG12 0.00 -0.03 -0.23 -0.04 1.49 1.20 1t3vA18 ILE 3 HG13 0.05 -0.06 -0.60 -0.04 1.21 0.56 1t3vA18 ILE 3 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.67 1t3vA18 ILE 3 HD13 0.11 0.05 -0.23 -0.04 0.88 0.77 1t3vA18 ALA 4 H 0.02 0.56 0.36 -0.55 8.40 8.80 1t3vA18 ALA 4 HA -0.52 0.18 0.82 -0.75 4.34 4.07 1t3vA18 ALA 4 HB3 -0.90 0.01 0.01 -0.04 1.41 0.49 1t3vA18 ILE 5 H -0.11 0.44 0.13 -0.55 8.25 8.15 1t3vA18 ILE 5 HA 0.03 0.37 0.89 -0.75 4.18 4.72 1t3vA18 ILE 5 HB 0.03 -0.11 0.15 -0.04 1.89 1.92 1t3vA18 ILE 5 HG12 -0.01 0.06 -0.28 -0.04 1.49 1.23 1t3vA18 ILE 5 HG13 -0.00 0.13 -0.46 -0.04 1.21 0.83 1t3vA18 ILE 5 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 1t3vA18 ILE 5 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 1t3vA18 PRO 6 HA 0.19 0.18 0.86 -0.51 4.44 5.16 1t3vA18 PRO 6 HB2 0.11 0.13 0.17 -0.04 2.28 2.65 1t3vA18 PRO 6 HB3 0.31 0.01 0.23 -0.04 2.02 2.53 1t3vA18 PRO 6 HG2 0.17 -0.04 0.10 -0.04 2.03 2.22 1t3vA18 PRO 6 HG3 0.45 -0.07 0.04 -0.04 2.03 2.40 1t3vA18 PRO 6 HD2 0.12 0.23 0.32 -0.04 3.68 4.30 1t3vA18 PRO 6 HD3 0.22 0.11 0.03 -0.04 3.65 3.97 1t3vA18 VAL 7 H 0.08 0.19 0.16 -0.55 8.24 8.13 1t3vA18 VAL 7 HA 0.05 0.04 0.87 -0.75 4.13 4.33 1t3vA18 VAL 7 HB 0.02 0.00 0.04 -0.04 2.12 2.14 1t3vA18 VAL 7 HG13 0.03 0.00 -0.43 -0.04 0.97 0.53 1t3vA18 VAL 7 HG23 0.06 -0.01 0.00 -0.04 0.95 0.96 1t3vA18 SER 8 H 0.04 0.76 0.13 -0.55 8.46 8.84 1t3vA18 SER 8 HA 0.07 0.07 0.68 -0.75 4.49 4.56 1t3vA18 SER 8 HB2 0.04 -0.02 0.10 -0.04 3.95 4.03 1t3vA18 SER 8 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 1t3vA18 GLU 9 H 0.03 0.22 -0.08 -0.55 8.60 8.22 1t3vA18 GLU 9 HA 0.09 0.17 0.57 -0.75 4.29 4.36 1t3vA18 GLU 9 HB2 -0.04 -0.03 -0.15 -0.04 2.09 1.82 1t3vA18 GLU 9 HB3 -0.05 0.00 -0.06 -0.04 1.99 1.84 1t3vA18 GLU 9 HG2 0.03 0.13 -0.03 -0.04 2.34 2.42 1t3vA18 GLU 9 HG3 0.02 -0.08 -0.50 -0.04 2.34 1.74 1t3vA18 ASN 10 H -0.30 0.25 0.04 -0.55 8.53 7.97 1t3vA18 ASN 10 HA -0.48 0.09 0.89 -0.75 4.76 4.51 1t3vA18 ASN 10 HB2 -1.48 0.04 0.02 -0.04 2.88 1.43 1t3vA18 ASN 10 HB3 -0.34 0.03 0.17 -0.04 2.79 2.60 1t3vA18 ASN 10 HD21 -0.16 -0.03 -0.02 -0.04 7.03 6.78 1t3vA18 ASN 10 HD22 -0.05 0.27 0.09 -0.04 7.74 8.01 1t3vA18 ARG 11 H -0.14 0.22 -0.02 -0.55 8.46 7.97 1t3vA18 ARG 11 HA -0.07 0.24 0.36 -0.75 4.34 4.11 1t3vA18 ARG 11 HB2 -0.04 -0.05 -0.46 -0.04 1.90 1.30 1t3vA18 ARG 11 HB3 -0.04 0.01 0.04 -0.04 1.80 1.77 1t3vA18 ARG 11 HG2 -0.06 0.17 -0.21 -0.04 1.67 1.53 1t3vA18 ARG 11 HG3 -0.06 -0.10 -0.50 -0.04 1.67 0.96 1t3vA18 ARG 11 HD2 -0.02 0.15 -0.14 -0.04 3.22 3.17 1t3vA18 ARG 11 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.06 1t3vA18 GLY 12 H -0.08 0.13 -0.01 -0.55 8.43 7.93 1t3vA18 GLY 12 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 1t3vA18 GLY 12 HA3 -0.01 0.06 0.47 -0.51 4.01 4.02 1t3vA18 LYS 13 H -0.00 0.17 0.19 -0.55 8.42 8.22 1t3vA18 LYS 13 HA 0.01 0.04 0.43 -0.75 4.32 4.04 1t3vA18 LYS 13 HB2 0.01 -0.04 0.09 -0.04 1.87 1.88 1t3vA18 LYS 13 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1t3vA18 LYS 13 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 1t3vA18 LYS 13 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 1t3vA18 LYS 13 HD2 0.00 0.06 0.04 -0.04 1.69 1.75 1t3vA18 LYS 13 HD3 0.00 0.00 0.08 -0.04 1.68 1.73 1t3vA18 LYS 13 HE2 -0.00 -0.11 0.15 -0.04 2.99 2.98 1t3vA18 LYS 13 HE3 -0.01 0.04 0.11 -0.04 2.99 3.09 1t3vA18 ASP 14 H -0.01 0.46 -0.12 -0.55 8.40 8.19 1t3vA18 ASP 14 HA -0.00 0.02 0.36 -0.75 4.63 4.25 1t3vA18 ASP 14 HB2 -0.02 0.00 -0.00 -0.04 2.71 2.65 1t3vA18 ASP 14 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.73 1t3vA18 SER 15 H -0.02 0.35 -0.79 -0.55 8.46 7.45 1t3vA18 SER 15 HA -0.04 0.02 0.23 -0.75 4.49 3.94 1t3vA18 SER 15 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1t3vA18 SER 15 HB3 -0.03 0.12 0.04 -0.04 3.93 4.02 1t3vA18 PRO 16 HA 0.00 0.11 0.75 -0.51 4.44 4.80 1t3vA18 PRO 16 HB2 0.01 0.10 0.05 -0.04 2.28 2.39 1t3vA18 PRO 16 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1t3vA18 PRO 16 HG2 0.01 -0.03 0.04 -0.04 2.03 2.00 1t3vA18 PRO 16 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 1t3vA18 PRO 16 HD2 -0.02 -0.08 0.16 -0.04 3.68 3.70 1t3vA18 PRO 16 HD3 -0.02 0.25 0.19 -0.04 3.65 4.03 1t3vA18 ILE 17 H 0.01 0.61 0.34 -0.55 8.25 8.66 1t3vA18 ILE 17 HA 0.03 0.02 0.48 -0.75 4.18 3.96 1t3vA18 ILE 17 HB 0.02 -0.04 -0.12 -0.04 1.89 1.70 1t3vA18 ILE 17 HG12 0.02 0.11 -0.02 -0.04 1.49 1.56 1t3vA18 ILE 17 HG13 0.04 0.08 0.00 -0.04 1.21 1.29 1t3vA18 ILE 17 HG23 0.01 0.02 0.00 -0.04 0.93 0.91 1t3vA18 ILE 17 HD13 0.02 0.00 -0.23 -0.04 0.88 0.63 1t3vA18 SER 18 H 0.04 0.70 0.40 -0.55 8.46 9.06 1t3vA18 SER 18 HA 0.02 0.13 0.64 -0.75 4.49 4.53 1t3vA18 SER 18 HB2 0.05 0.04 -0.51 -0.04 3.95 3.49 1t3vA18 SER 18 HB3 0.05 0.17 -0.16 -0.04 3.93 3.95 1t3vA18 GLU 19 H -0.05 0.03 0.17 -0.55 8.60 8.20 1t3vA18 GLU 19 HA -0.12 0.19 0.82 -0.75 4.29 4.42 1t3vA18 GLU 19 HB2 -1.17 -0.02 0.08 -0.04 2.09 0.93 1t3vA18 GLU 19 HB3 -0.41 0.02 0.03 -0.04 1.99 1.59 1t3vA18 GLU 19 HG2 -0.11 0.07 -0.01 -0.04 2.34 2.25 1t3vA18 GLU 19 HG3 -0.10 -0.03 0.05 -0.04 2.34 2.23 1t3vA18 HIS 20 H -0.06 0.00 0.11 -0.55 8.41 7.92 1t3vA18 HIS 20 HA 0.11 0.08 0.43 -0.75 4.63 4.49 1t3vA18 HIS 20 HB2 0.03 0.12 -0.14 -0.04 3.26 3.23 1t3vA18 HIS 20 HB3 0.06 -0.06 -0.05 -0.04 3.20 3.11 1t3vA18 HIS 20 HD2 0.02 0.02 0.04 -0.04 6.97 7.01 1t3vA18 HIS 20 HE1 0.02 0.05 -0.03 -0.04 7.75 7.75 1t3vA18 PHE 21 H 0.33 0.06 0.11 -0.55 8.34 8.28 1t3vA18 PHE 21 HA 0.22 0.27 0.89 -0.75 4.62 5.24 1t3vA18 PHE 21 HB2 0.16 0.03 -0.04 -0.04 3.15 3.26 1t3vA18 PHE 21 HB3 0.14 -0.09 0.11 -0.04 3.06 3.17 1t3vA18 PHE 21 HD2 0.18 0.00 -0.16 -0.04 7.28 7.26 1t3vA18 PHE 21 HE2 -0.07 0.01 -0.15 -0.04 7.38 7.14 1t3vA18 PHE 21 HZ -0.18 0.05 -0.13 -0.04 7.32 7.01 1t3vA18 GLY 22 H 0.31 0.03 0.05 -0.55 8.43 8.27 1t3vA18 GLY 22 HA2 0.14 0.09 0.25 -0.51 4.01 3.98 1t3vA18 GLY 22 HA3 0.17 0.04 0.26 -0.51 4.01 3.97 1t3vA18 ARG 23 H -0.04 0.13 -0.93 -0.55 8.46 7.08 1t3vA18 ARG 23 HA -0.09 0.22 0.27 -0.75 4.34 3.98 1t3vA18 ARG 23 HB2 -0.07 0.08 0.21 -0.04 1.90 2.08 1t3vA18 ARG 23 HB3 -0.04 0.12 0.24 -0.04 1.80 2.08 1t3vA18 ARG 23 HG2 -0.08 0.05 -0.14 -0.04 1.67 1.47 1t3vA18 ARG 23 HG3 -0.01 -0.25 -0.45 -0.04 1.67 0.92 1t3vA18 ARG 23 HD2 -0.36 -0.10 -0.11 -0.04 3.22 2.61 1t3vA18 ARG 23 HD3 -0.08 0.03 -0.09 -0.04 3.22 3.03 1t3vA18 ALA 24 H -0.25 0.24 0.04 -0.55 8.40 7.89 1t3vA18 ALA 24 HA -0.06 0.09 0.63 -0.75 4.34 4.24 1t3vA18 ALA 24 HB3 -0.30 0.04 0.16 -0.04 1.41 1.26 1t3vA18 PRO 25 HA -0.31 0.06 0.51 -0.51 4.44 4.19 1t3vA18 PRO 25 HB2 -0.32 -0.04 -0.03 -0.04 2.28 1.85 1t3vA18 PRO 25 HB3 -0.13 0.03 0.08 -0.04 2.02 1.97 1t3vA18 PRO 25 HG2 0.19 0.07 -0.01 -0.04 2.03 2.24 1t3vA18 PRO 25 HG3 0.06 0.11 0.09 -0.04 2.03 2.25 1t3vA18 PRO 25 HD2 -0.02 0.21 0.33 -0.04 3.68 4.16 1t3vA18 PRO 25 HD3 -0.03 0.15 0.22 -0.04 3.65 3.94 1t3vA18 TYR 26 H -0.13 0.29 -0.02 -0.55 8.29 7.88 1t3vA18 TYR 26 HA -0.14 -0.03 0.65 -0.75 4.56 4.29 1t3vA18 TYR 26 HB2 -0.04 -0.03 -0.14 -0.04 3.06 2.81 1t3vA18 TYR 26 HB3 -0.01 0.12 -0.12 -0.04 2.98 2.92 1t3vA18 TYR 26 HD2 -0.03 0.06 -0.39 -0.04 7.15 6.75 1t3vA18 TYR 26 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 1t3vA18 PHE 27 H 0.23 0.78 0.05 -0.55 8.34 8.85 1t3vA18 PHE 27 HA -0.02 0.11 0.46 -0.75 4.62 4.42 1t3vA18 PHE 27 HB2 0.15 0.03 0.06 -0.04 3.15 3.35 1t3vA18 PHE 27 HB3 -0.19 -0.01 -0.12 -0.04 3.06 2.70 1t3vA18 PHE 27 HD2 0.11 0.00 -0.05 -0.04 7.28 7.30 1t3vA18 PHE 27 HE2 -0.39 -0.04 -0.00 -0.04 7.38 6.91 1t3vA18 PHE 27 HZ -1.33 -0.03 -0.08 -0.04 7.32 5.84 1t3vA18 ALA 28 H 0.14 0.62 0.20 -0.55 8.40 8.81 1t3vA18 ALA 28 HA 0.13 0.25 1.00 -0.75 4.34 4.97 1t3vA18 ALA 28 HB3 0.06 -0.01 0.12 -0.04 1.41 1.53 1t3vA18 PHE 29 H 0.24 0.65 0.32 -0.55 8.34 9.00 1t3vA18 PHE 29 HA 0.02 0.24 0.84 -0.75 4.62 4.97 1t3vA18 PHE 29 HB2 0.05 -0.01 0.22 -0.04 3.15 3.37 1t3vA18 PHE 29 HB3 0.01 0.05 0.05 -0.04 3.06 3.13 1t3vA18 PHE 29 HD2 -0.05 -0.01 -0.22 -0.04 7.28 6.95 1t3vA18 PHE 29 HE2 -0.18 0.01 0.00 -0.04 7.38 7.17 1t3vA18 PHE 29 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 1t3vA18 VAL 30 H 0.15 0.73 0.23 -0.55 8.24 8.80 1t3vA18 VAL 30 HA 0.09 0.09 0.98 -0.75 4.13 4.53 1t3vA18 VAL 30 HB 0.07 0.04 0.10 -0.04 2.12 2.30 1t3vA18 VAL 30 HG13 0.05 0.04 0.08 -0.04 0.97 1.10 1t3vA18 VAL 30 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 1t3vA18 LYS 31 H 0.05 0.42 0.39 -0.55 8.42 8.73 1t3vA18 LYS 31 HA 0.03 0.20 0.98 -0.75 4.32 4.78 1t3vA18 LYS 31 HB2 0.02 -0.16 0.29 -0.04 1.87 1.98 1t3vA18 LYS 31 HB3 0.01 0.03 0.27 -0.04 1.79 2.05 1t3vA18 LYS 31 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 1t3vA18 LYS 31 HG3 0.02 -0.07 -0.09 -0.04 1.46 1.28 1t3vA18 LYS 31 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.51 1t3vA18 LYS 31 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 1t3vA18 LYS 31 HE2 -0.02 0.22 0.08 -0.04 2.99 3.23 1t3vA18 LYS 31 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.82 1t3vA18 VAL 32 H 0.02 0.41 0.23 -0.55 8.24 8.35 1t3vA18 VAL 32 HA 0.02 0.19 0.00 -0.75 4.13 3.59 1t3vA18 VAL 32 HB 0.05 0.11 -0.03 -0.04 2.12 2.21 1t3vA18 VAL 32 HG13 0.03 0.02 -0.16 -0.04 0.97 0.83 1t3vA18 VAL 32 HG23 0.02 -0.04 -0.15 -0.04 0.95 0.74 1t3vA18 LYS 33 H 0.01 0.64 0.06 -0.55 8.42 8.58 1t3vA18 LYS 33 HA 0.00 0.14 0.39 -0.75 4.32 4.10 1t3vA18 LYS 33 HB2 0.00 0.11 0.07 -0.04 1.87 2.01 1t3vA18 LYS 33 HB3 0.00 -0.10 0.10 -0.04 1.79 1.75 1t3vA18 LYS 33 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1t3vA18 LYS 33 HG3 -0.00 -0.01 -0.12 -0.04 1.46 1.29 1t3vA18 LYS 33 HD2 -0.00 0.10 0.12 -0.04 1.69 1.86 1t3vA18 LYS 33 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1t3vA18 LYS 33 HE2 -0.00 -0.12 0.09 -0.04 2.99 2.91 1t3vA18 LYS 33 HE3 -0.00 0.07 0.08 -0.04 2.99 3.10 1t3vA18 ASN 34 H -0.00 0.24 0.06 -0.55 8.53 8.29 1t3vA18 ASN 34 HA -0.01 0.08 0.30 -0.75 4.76 4.38 1t3vA18 ASN 34 HB2 -0.00 0.01 -0.43 -0.04 2.88 2.42 1t3vA18 ASN 34 HB3 -0.01 0.04 0.14 -0.04 2.79 2.93 1t3vA18 ASN 34 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1t3vA18 ASN 34 HD22 -0.01 0.01 0.02 -0.04 7.74 7.73 1t3vA18 ASN 35 H -0.00 0.02 -0.45 -0.55 8.53 7.55 1t3vA18 ASN 35 HA -0.02 0.03 0.22 -0.75 4.76 4.24 1t3vA18 ASN 35 HB2 -0.03 -0.00 -0.05 -0.04 2.88 2.76 1t3vA18 ASN 35 HB3 -0.02 0.03 0.24 -0.04 2.79 3.00 1t3vA18 ASN 35 HD21 -0.03 -0.06 0.05 -0.04 7.03 6.95 1t3vA18 ASN 35 HD22 -0.06 0.08 -0.07 -0.04 7.74 7.65 1t3vA18 ALA 36 H 0.00 0.45 -0.08 -0.55 8.40 8.23 1t3vA18 ALA 36 HA 0.00 0.22 0.82 -0.75 4.34 4.63 1t3vA18 ALA 36 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1t3vA18 ILE 37 H 0.01 0.17 0.07 -0.55 8.25 7.95 1t3vA18 ILE 37 HA 0.03 0.22 0.07 -0.75 4.18 3.74 1t3vA18 ILE 37 HB 0.02 -0.01 0.05 -0.04 1.89 1.90 1t3vA18 ILE 37 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.40 1t3vA18 ILE 37 HG13 0.03 0.06 -0.02 -0.04 1.21 1.24 1t3vA18 ILE 37 HG23 0.02 0.01 -0.29 -0.04 0.93 0.63 1t3vA18 ILE 37 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1t3vA18 ALA 38 H 0.01 0.05 -0.51 -0.55 8.40 7.41 1t3vA18 ALA 38 HA 0.01 0.02 0.25 -0.75 4.34 3.86 1t3vA18 ALA 38 HB3 0.01 0.04 -0.10 -0.04 1.41 1.31 1t3vA18 ASP 39 H 0.03 0.70 0.09 -0.55 8.40 8.67 1t3vA18 ASP 39 HA 0.02 0.08 0.69 -0.75 4.63 4.67 1t3vA18 ASP 39 HB2 0.02 0.02 -0.40 -0.04 2.71 2.30 1t3vA18 ASP 39 HB3 0.02 0.05 -0.13 -0.04 2.70 2.60 1t3vA18 ILE 40 H 0.03 0.22 0.15 -0.55 8.25 8.10 1t3vA18 ILE 40 HA 0.06 0.18 0.79 -0.75 4.18 4.45 1t3vA18 ILE 40 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 1t3vA18 ILE 40 HG12 0.03 0.01 -0.41 -0.04 1.49 1.08 1t3vA18 ILE 40 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.08 1t3vA18 ILE 40 HG23 0.04 -0.04 -0.20 -0.04 0.93 0.69 1t3vA18 ILE 40 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1t3vA18 SER 41 H 0.11 0.55 0.13 -0.55 8.46 8.70 1t3vA18 SER 41 HA 0.09 0.09 0.84 -0.75 4.49 4.76 1t3vA18 SER 41 HB2 0.10 0.05 0.03 -0.04 3.95 4.09 1t3vA18 SER 41 HB3 0.20 0.02 0.37 -0.04 3.93 4.48 1t3vA18 VAL 42 H 0.08 0.21 -0.05 -0.55 8.24 7.93 1t3vA18 VAL 42 HA 0.12 0.23 0.89 -0.75 4.13 4.61 1t3vA18 VAL 42 HB 0.04 -0.02 -0.05 -0.04 2.12 2.04 1t3vA18 VAL 42 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 1t3vA18 VAL 42 HG23 -0.04 -0.03 0.05 -0.04 0.95 0.88 1t3vA18 GLU 43 H 0.22 0.40 -0.20 -0.55 8.60 8.47 1t3vA18 GLU 43 HA 0.16 0.03 0.44 -0.75 4.29 4.16 1t3vA18 GLU 43 HB2 0.38 0.09 0.06 -0.04 2.09 2.58 1t3vA18 GLU 43 HB3 0.22 0.01 0.09 -0.04 1.99 2.27 1t3vA18 GLU 43 HG2 0.20 -0.18 -0.10 -0.04 2.34 2.23 1t3vA18 GLU 43 HG3 0.33 0.08 0.03 -0.04 2.34 2.73 1t3vA18 GLU 44 H 0.11 0.08 0.16 -0.55 8.60 8.40 1t3vA18 GLU 44 HA 0.06 0.09 0.63 -0.75 4.29 4.31 1t3vA18 GLU 44 HB2 -0.11 -0.02 -0.09 -0.04 2.09 1.83 1t3vA18 GLU 44 HB3 -0.29 0.11 0.15 -0.04 1.99 1.92 1t3vA18 GLU 44 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1t3vA18 GLU 44 HG3 0.24 0.00 0.07 -0.04 2.34 2.61 1t3vA18 ASN 45 H -0.38 0.55 0.16 -0.55 8.53 8.31 1t3vA18 ASN 45 HA -0.21 0.19 0.63 -0.75 4.76 4.61 1t3vA18 ASN 45 HB2 -0.47 0.02 -0.54 -0.04 2.88 1.85 1t3vA18 ASN 45 HB3 -0.34 -0.15 -0.08 -0.04 2.79 2.19 1t3vA18 ASN 45 HD21 -1.27 0.16 -0.49 -0.04 7.03 5.40 1t3vA18 ASN 45 HD22 -3.89 -0.04 -0.14 -0.04 7.74 3.63 1t3vA18 PRO 46 HA -0.20 0.10 0.23 -0.51 4.44 4.06 1t3vA18 PRO 46 HB2 -0.21 0.02 0.03 -0.04 2.28 2.08 1t3vA18 PRO 46 HB3 -0.37 0.06 0.06 -0.04 2.02 1.73 1t3vA18 PRO 46 HG2 -0.24 -0.01 -0.04 -0.04 2.03 1.70 1t3vA18 PRO 46 HG3 -1.11 0.07 0.04 -0.04 2.03 0.98 1t3vA18 PRO 46 HD2 -0.20 0.06 0.15 -0.04 3.68 3.65 1t3vA18 PRO 46 HD3 -0.72 0.36 0.18 -0.04 3.65 3.44 1t3vA18 LEU 47 H -0.16 0.11 -0.83 -0.55 8.37 6.95 1t3vA18 LEU 47 HA -0.06 0.07 0.72 -0.75 4.35 4.33 1t3vA18 LEU 47 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.59 1t3vA18 LEU 47 HB3 0.01 -0.05 0.16 -0.04 1.64 1.71 1t3vA18 LEU 47 HG -0.04 0.18 -0.44 -0.04 1.64 1.30 1t3vA18 LEU 47 HD13 0.05 0.01 -0.21 -0.04 0.93 0.73 1t3vA18 LEU 47 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 1t3vA18 ALA 48 H -0.16 0.43 -0.11 -0.55 8.40 8.01 1t3vA18 ALA 48 HA -0.20 0.19 0.28 -0.75 4.34 3.85 1t3vA18 ALA 48 HB3 -0.23 0.01 0.10 -0.04 1.41 1.26 1t3vA18 GLN 49 H -0.08 -0.04 -0.23 -0.55 8.47 7.57 1t3vA18 GLN 49 HA -0.05 0.15 0.41 -0.75 4.36 4.12 1t3vA18 GLN 49 HB2 -0.07 0.04 -0.30 -0.04 2.15 1.77 1t3vA18 GLN 49 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.92 1t3vA18 GLN 49 HG2 -0.04 -0.02 0.13 -0.04 2.40 2.44 1t3vA18 GLN 49 HG3 -0.05 0.08 0.11 -0.04 2.39 2.48 1t3vA18 GLN 49 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.90 1t3vA18 GLN 49 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 1t3vA18 ASP 50 H -0.03 0.03 -0.13 -0.55 8.40 7.72 1t3vA18 ASP 50 HA -0.01 0.20 0.19 -0.75 4.63 4.25 1t3vA18 ASP 50 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.65 1t3vA18 ASP 50 HB3 -0.01 -0.07 0.21 -0.04 2.70 2.80 1t3vA18 HIS 51 H 0.08 0.02 0.13 -0.55 8.41 8.10 1t3vA18 HIS 51 HA -0.04 0.27 0.71 -0.75 4.63 4.82 1t3vA18 HIS 51 HB2 -0.04 0.00 -0.00 -0.04 3.26 3.18 1t3vA18 HIS 51 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.10 1t3vA18 HIS 51 HD2 -0.07 -0.08 -0.03 -0.04 6.97 6.75 1t3vA18 HIS 51 HE1 -0.09 0.01 0.00 -0.04 7.75 7.63 1t3vA18 VAL 52 H 0.04 -0.05 -0.20 -0.55 8.24 7.48 1t3vA18 VAL 52 HA 0.04 0.05 0.24 -0.75 4.13 3.71 1t3vA18 VAL 52 HB 0.02 0.03 0.06 -0.04 2.12 2.18 1t3vA18 VAL 52 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 1t3vA18 VAL 52 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.67 1t3vA18 HIS 53 H 0.14 -0.04 -0.04 -0.55 8.41 7.93 1t3vA18 HIS 53 HA -0.00 0.18 0.90 -0.75 4.63 4.95 1t3vA18 HIS 53 HB2 0.01 0.11 -0.02 -0.04 3.26 3.32 1t3vA18 HIS 53 HB3 0.04 -0.08 -0.06 -0.04 3.20 3.05 1t3vA18 HIS 53 HD2 -0.09 0.24 -0.12 -0.04 6.97 6.95 1t3vA18 HIS 53 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 1t3vA18 GLY 54 H 0.17 0.16 0.12 -0.55 8.43 8.34 1t3vA18 GLY 54 HA2 0.10 0.14 0.53 -0.51 4.01 4.27 1t3vA18 GLY 54 HA3 0.11 0.08 0.29 -0.51 4.01 3.98 1t3vA18 ALA 55 H 0.09 0.24 0.09 -0.55 8.40 8.28 1t3vA18 ALA 55 HA 0.09 0.05 0.34 -0.75 4.34 4.07 1t3vA18 ALA 55 HB3 0.07 0.06 -0.03 -0.04 1.41 1.47 1t3vA18 VAL 56 H 0.11 0.62 -0.38 -0.55 8.24 8.04 1t3vA18 VAL 56 HA 0.19 0.02 0.39 -0.75 4.13 3.98 1t3vA18 VAL 56 HB 0.13 -0.00 -0.04 -0.04 2.12 2.17 1t3vA18 VAL 56 HG13 0.18 -0.00 -0.20 -0.04 0.97 0.91 1t3vA18 VAL 56 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1t3vA18 PRO 57 HA 0.12 0.08 0.29 -0.51 4.44 4.43 1t3vA18 PRO 57 HB2 -0.03 0.14 -0.13 -0.04 2.28 2.21 1t3vA18 PRO 57 HB3 -0.03 0.02 -0.01 -0.04 2.02 1.96 1t3vA18 PRO 57 HG2 0.05 0.07 -0.10 -0.04 2.03 2.01 1t3vA18 PRO 57 HG3 0.04 0.12 -0.07 -0.04 2.03 2.08 1t3vA18 PRO 57 HD2 0.11 -0.15 -0.33 -0.04 3.68 3.27 1t3vA18 PRO 57 HD3 0.15 0.12 -0.10 -0.04 3.65 3.78 1t3vA18 ASN 58 H 0.13 0.23 -0.52 -0.55 8.53 7.82 1t3vA18 ASN 58 HA 0.07 0.17 0.46 -0.75 4.76 4.70 1t3vA18 ASN 58 HB2 0.08 -0.12 0.10 -0.04 2.88 2.89 1t3vA18 ASN 58 HB3 0.10 0.05 0.06 -0.04 2.79 2.96 1t3vA18 ASN 58 HD21 0.08 -0.01 -0.09 -0.04 7.03 6.98 1t3vA18 ASN 58 HD22 0.07 0.02 -0.01 -0.04 7.74 7.79 1t3vA18 PHE 59 H 0.27 0.33 -0.22 -0.55 8.34 8.17 1t3vA18 PHE 59 HA 0.08 0.09 0.62 -0.75 4.62 4.66 1t3vA18 PHE 59 HB2 0.08 -0.03 0.09 -0.04 3.15 3.26 1t3vA18 PHE 59 HB3 0.14 0.16 0.20 -0.04 3.06 3.52 1t3vA18 PHE 59 HD2 0.20 0.00 0.03 -0.04 7.28 7.47 1t3vA18 PHE 59 HE2 0.25 0.02 -0.03 -0.04 7.38 7.57 1t3vA18 PHE 59 HZ 0.19 -0.01 -0.02 -0.04 7.32 7.44 1t3vA18 VAL 60 H 0.10 0.35 0.00 -0.55 8.24 8.14 1t3vA18 VAL 60 HA -0.47 0.03 0.11 -0.75 4.13 3.04 1t3vA18 VAL 60 HB 0.23 0.02 -0.01 -0.04 2.12 2.32 1t3vA18 VAL 60 HG13 -0.40 0.00 -0.01 -0.04 0.97 0.52 1t3vA18 VAL 60 HG23 0.08 0.08 -0.01 -0.04 0.95 1.06 1t3vA18 LYS 61 H 0.02 0.51 -0.42 -0.55 8.42 7.98 1t3vA18 LYS 61 HA 0.03 0.03 0.48 -0.75 4.32 4.12 1t3vA18 LYS 61 HB2 0.04 0.07 0.02 -0.04 1.87 1.95 1t3vA18 LYS 61 HB3 0.03 -0.00 -0.03 -0.04 1.79 1.75 1t3vA18 LYS 61 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 1t3vA18 LYS 61 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 1t3vA18 LYS 61 HD2 0.05 0.04 -0.13 -0.04 1.69 1.61 1t3vA18 LYS 61 HD3 -0.00 -0.11 -0.11 -0.04 1.68 1.41 1t3vA18 LYS 61 HE2 0.03 -0.04 -0.18 -0.04 2.99 2.76 1t3vA18 LYS 61 HE3 0.04 0.00 -0.40 -0.04 2.99 2.59 1t3vA18 GLU 62 H -0.05 0.66 -0.17 -0.55 8.60 8.50 1t3vA18 GLU 62 HA -0.01 0.12 0.73 -0.75 4.29 4.37 1t3vA18 GLU 62 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 1t3vA18 GLU 62 HB3 0.05 0.11 0.20 -0.04 1.99 2.30 1t3vA18 GLU 62 HG2 0.14 -0.08 0.09 -0.04 2.34 2.45 1t3vA18 GLU 62 HG3 -0.08 0.09 0.03 -0.04 2.34 2.34 1t3vA18 LYS 63 H -0.19 0.26 -0.44 -0.55 8.42 7.50 1t3vA18 LYS 63 HA -0.17 0.07 0.06 -0.75 4.32 3.52 1t3vA18 LYS 63 HB2 -0.39 0.10 0.14 -0.04 1.87 1.69 1t3vA18 LYS 63 HB3 -0.33 -0.03 0.13 -0.04 1.79 1.51 1t3vA18 LYS 63 HG2 -0.61 0.11 -0.13 -0.04 1.46 0.79 1t3vA18 LYS 63 HG3 -0.71 -0.06 -0.07 -0.04 1.46 0.58 1t3vA18 LYS 63 HD2 -0.05 0.05 -0.12 -0.04 1.69 1.53 1t3vA18 LYS 63 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 1t3vA18 LYS 63 HE2 0.46 -0.04 -0.03 -0.04 2.99 3.34 1t3vA18 LYS 63 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 1t3vA18 GLY 64 H -0.15 0.56 -0.54 -0.55 8.43 7.76 1t3vA18 GLY 64 HA2 -0.12 0.06 0.27 -0.51 4.01 3.70 1t3vA18 GLY 64 HA3 -0.16 -0.03 0.14 -0.51 4.01 3.45 1t3vA18 ALA 65 H -0.29 0.05 -0.51 -0.55 8.40 7.10 1t3vA18 ALA 65 HA -0.34 0.03 0.13 -0.75 4.34 3.41 1t3vA18 ALA 65 HB3 -0.22 0.00 -0.02 -0.04 1.41 1.14 1t3vA18 GLU 66 H -0.05 0.14 0.39 -0.55 8.60 8.53 1t3vA18 GLU 66 HA -0.04 0.15 0.66 -0.75 4.29 4.30 1t3vA18 GLU 66 HB2 -0.04 -0.17 0.15 -0.04 2.09 1.99 1t3vA18 GLU 66 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.99 1t3vA18 GLU 66 HG2 -0.04 0.04 0.17 -0.04 2.34 2.46 1t3vA18 GLU 66 HG3 -0.06 0.16 -0.22 -0.04 2.34 2.19 1t3vA18 LEU 67 H -0.03 0.44 0.51 -0.55 8.37 8.74 1t3vA18 LEU 67 HA -0.19 0.33 0.95 -0.75 4.35 4.69 1t3vA18 LEU 67 HB2 -0.07 -0.01 -0.23 -0.04 1.64 1.30 1t3vA18 LEU 67 HB3 -0.07 -0.00 -0.06 -0.04 1.64 1.47 1t3vA18 LEU 67 HG -0.23 -0.01 -0.12 -0.04 1.64 1.25 1t3vA18 LEU 67 HD13 -0.48 -0.02 -0.16 -0.04 0.93 0.24 1t3vA18 LEU 67 HD23 -0.32 0.02 -0.03 -0.04 0.89 0.52 1t3vA18 VAL 68 H -0.31 0.40 0.30 -0.55 8.24 8.09 1t3vA18 VAL 68 HA -0.21 0.05 0.87 -0.75 4.13 4.08 1t3vA18 VAL 68 HB -0.57 -0.10 -0.01 -0.04 2.12 1.39 1t3vA18 VAL 68 HG13 -0.29 0.01 -0.11 -0.04 0.97 0.54 1t3vA18 VAL 68 HG23 -1.30 0.07 -0.37 -0.04 0.95 -0.69 1t3vA18 ILE 69 H -0.12 0.87 0.26 -0.55 8.25 8.71 1t3vA18 ILE 69 HA -0.14 0.26 0.99 -0.75 4.18 4.54 1t3vA18 ILE 69 HB -0.05 -0.00 0.07 -0.04 1.89 1.86 1t3vA18 ILE 69 HG12 -0.27 0.08 -0.17 -0.04 1.49 1.09 1t3vA18 ILE 69 HG13 -0.17 -0.07 -0.34 -0.04 1.21 0.59 1t3vA18 ILE 69 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.79 1t3vA18 ILE 69 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 1t3vA18 VAL 70 H -0.08 0.73 0.32 -0.55 8.24 8.66 1t3vA18 VAL 70 HA 0.05 0.17 0.80 -0.75 4.13 4.39 1t3vA18 VAL 70 HB 0.08 -0.11 -0.05 -0.04 2.12 2.00 1t3vA18 VAL 70 HG13 0.09 -0.00 -0.28 -0.04 0.97 0.73 1t3vA18 VAL 70 HG23 -0.08 0.00 -0.21 -0.04 0.95 0.62 1t3vA18 ARG 71 H 0.03 0.20 0.11 -0.55 8.46 8.25 1t3vA18 ARG 71 HA -0.01 0.06 0.78 -0.75 4.34 4.41 1t3vA18 ARG 71 HB2 -0.01 0.07 0.03 -0.04 1.90 1.95 1t3vA18 ARG 71 HB3 -0.03 -0.04 0.33 -0.04 1.80 2.01 1t3vA18 ARG 71 HG2 -0.04 -0.10 -0.13 -0.04 1.67 1.36 1t3vA18 ARG 71 HG3 -0.02 0.10 0.01 -0.04 1.67 1.71 1t3vA18 ARG 71 HD2 -0.01 0.11 0.13 -0.04 3.22 3.40 1t3vA18 ARG 71 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.09 1t3vA18 GLY 72 H -0.01 0.50 0.32 -0.55 8.43 8.69 1t3vA18 GLY 72 HA2 -0.01 0.18 0.78 -0.51 4.01 4.45 1t3vA18 GLY 72 HA3 -0.04 0.01 0.29 -0.51 4.01 3.76 1t3vA18 ILE 73 H 0.08 0.19 0.20 -0.55 8.25 8.16 1t3vA18 ILE 73 HA 0.19 -0.18 0.29 -0.75 4.18 3.74 1t3vA18 ILE 73 HB 0.05 0.01 -0.08 -0.04 1.89 1.82 1t3vA18 ILE 73 HG12 -0.08 -0.06 0.06 -0.04 1.49 1.37 1t3vA18 ILE 73 HG13 -0.00 -0.07 0.06 -0.04 1.21 1.15 1t3vA18 ILE 73 HG23 -0.02 0.04 -0.28 -0.04 0.93 0.63 1t3vA18 ILE 73 HD13 -0.42 0.04 -0.15 -0.04 0.88 0.31 1t3vA18 GLY 74 H 0.03 0.18 0.18 -0.55 8.43 8.28 1t3vA18 GLY 74 HA2 0.05 0.18 0.21 -0.51 4.01 3.94 1t3vA18 GLY 74 HA3 0.07 0.10 0.53 -0.51 4.01 4.20 1t3vA18 ARG 75 H 0.05 0.29 0.12 -0.55 8.46 8.37 1t3vA18 ARG 75 HA 0.05 0.09 0.25 -0.75 4.34 3.97 1t3vA18 ARG 75 HB2 0.07 0.08 0.12 -0.04 1.90 2.13 1t3vA18 ARG 75 HB3 0.07 -0.01 0.13 -0.04 1.80 1.95 1t3vA18 ARG 75 HG2 0.11 0.07 -0.02 -0.04 1.67 1.80 1t3vA18 ARG 75 HG3 0.14 -0.01 -0.25 -0.04 1.67 1.51 1t3vA18 ARG 75 HD2 0.10 0.00 -0.04 -0.04 3.22 3.25 1t3vA18 ARG 75 HD3 0.08 -0.11 0.07 -0.04 3.22 3.22 1t3vA18 ARG 76 H 0.06 0.12 -0.21 -0.55 8.46 7.88 1t3vA18 ARG 76 HA 0.05 0.11 0.39 -0.75 4.34 4.14 1t3vA18 ARG 76 HB2 0.08 0.04 0.07 -0.04 1.90 2.05 1t3vA18 ARG 76 HB3 0.07 -0.03 0.00 -0.04 1.80 1.80 1t3vA18 ARG 76 HG2 0.05 -0.04 -0.19 -0.04 1.67 1.45 1t3vA18 ARG 76 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 1t3vA18 ARG 76 HD2 0.06 -0.01 0.06 -0.04 3.22 3.29 1t3vA18 ARG 76 HD3 0.05 0.03 0.03 -0.04 3.22 3.29 1t3vA18 ALA 77 H -0.01 0.45 -0.13 -0.55 8.40 8.16 1t3vA18 ALA 77 HA -0.18 0.12 0.52 -0.75 4.34 4.06 1t3vA18 ALA 77 HB3 -0.31 0.00 0.02 -0.04 1.41 1.08 1t3vA18 ILE 78 H -0.05 0.19 -0.14 -0.55 8.25 7.70 1t3vA18 ILE 78 HA 0.11 0.07 0.48 -0.75 4.18 4.09 1t3vA18 ILE 78 HB 0.05 0.09 0.13 -0.04 1.89 2.12 1t3vA18 ILE 78 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 1t3vA18 ILE 78 HG13 -0.00 0.05 0.00 -0.04 1.21 1.22 1t3vA18 ILE 78 HG23 0.20 0.02 -0.05 -0.04 0.93 1.05 1t3vA18 ILE 78 HD13 -0.02 -0.03 -0.21 -0.04 0.88 0.58 1t3vA18 ALA 79 H -0.02 0.50 -0.23 -0.55 8.40 8.10 1t3vA18 ALA 79 HA 0.02 -0.00 0.10 -0.75 4.34 3.70 1t3vA18 ALA 79 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 1t3vA18 ALA 80 H -0.20 0.30 -0.86 -0.55 8.40 7.10 1t3vA18 ALA 80 HA -0.04 0.18 0.75 -0.75 4.34 4.47 1t3vA18 ALA 80 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 1t3vA18 PHE 81 H -0.32 0.35 0.12 -0.55 8.34 7.95 1t3vA18 PHE 81 HA -0.00 0.09 0.43 -0.75 4.62 4.38 1t3vA18 PHE 81 HB2 -0.04 0.06 0.19 -0.04 3.15 3.31 1t3vA18 PHE 81 HB3 -0.03 0.21 0.03 -0.04 3.06 3.22 1t3vA18 PHE 81 HD2 -0.11 -0.00 -0.12 -0.04 7.28 7.00 1t3vA18 PHE 81 HE2 -0.34 -0.05 -0.18 -0.04 7.38 6.78 1t3vA18 PHE 81 HZ -0.20 -0.05 -0.13 -0.04 7.32 6.90 1t3vA18 GLU 82 H 0.14 0.62 -0.03 -0.55 8.60 8.78 1t3vA18 GLU 82 HA 0.08 0.02 0.32 -0.75 4.29 3.96 1t3vA18 GLU 82 HB2 0.06 0.01 -0.08 -0.04 2.09 2.03 1t3vA18 GLU 82 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 1t3vA18 GLU 82 HG2 0.12 0.00 -0.04 -0.04 2.34 2.38 1t3vA18 GLU 82 HG3 0.19 0.11 -0.10 -0.04 2.34 2.50 1t3vA18 ALA 83 H 0.07 0.43 -0.90 -0.55 8.40 7.45 1t3vA18 ALA 83 HA -0.09 0.06 0.53 -0.75 4.34 4.09 1t3vA18 ALA 83 HB3 0.16 0.03 0.03 -0.04 1.41 1.58 1t3vA18 MET 84 H 0.06 0.33 -0.33 -0.55 8.47 7.97 1t3vA18 MET 84 HA -0.02 0.13 0.66 -0.75 4.52 4.52 1t3vA18 MET 84 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1t3vA18 MET 84 HB3 -0.01 0.03 -0.03 -0.04 2.03 1.97 1t3vA18 MET 84 HG2 0.07 0.03 -0.11 -0.04 2.63 2.58 1t3vA18 MET 84 HG3 0.13 -0.00 0.03 -0.04 2.56 2.67 1t3vA18 MET 84 HE3 -0.00 0.06 -0.00 -0.04 2.10 2.12 1t3vA18 GLY 85 H 0.03 0.09 -0.07 -0.55 8.43 7.93 1t3vA18 GLY 85 HA2 0.05 -0.06 0.17 -0.51 4.01 3.66 1t3vA18 GLY 85 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 1t3vA18 VAL 86 H 0.10 0.45 -0.22 -0.55 8.24 8.03 1t3vA18 VAL 86 HA -0.02 0.22 0.47 -0.75 4.13 4.05 1t3vA18 VAL 86 HB 0.22 -0.13 0.06 -0.04 2.12 2.23 1t3vA18 VAL 86 HG13 -0.29 -0.03 -0.42 -0.04 0.97 0.18 1t3vA18 VAL 86 HG23 0.04 0.02 -0.25 -0.04 0.95 0.73 1t3vA18 LYS 87 H -0.07 0.51 0.30 -0.55 8.42 8.61 1t3vA18 LYS 87 HA -0.04 0.01 0.53 -0.75 4.32 4.07 1t3vA18 LYS 87 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 1t3vA18 LYS 87 HB3 -0.11 0.03 0.19 -0.04 1.79 1.86 1t3vA18 LYS 87 HG2 -0.18 -0.06 -0.29 -0.04 1.46 0.88 1t3vA18 LYS 87 HG3 -0.09 -0.05 -0.02 -0.04 1.46 1.26 1t3vA18 LYS 87 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1t3vA18 LYS 87 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1t3vA18 LYS 87 HE2 0.03 0.03 -0.05 -0.04 2.99 2.95 1t3vA18 LYS 87 HE3 -0.10 -0.04 -0.12 -0.04 2.99 2.69 1t3vA18 VAL 88 H -0.25 0.20 0.10 -0.55 8.24 7.75 1t3vA18 VAL 88 HA -0.37 0.17 0.87 -0.75 4.13 4.05 1t3vA18 VAL 88 HB -0.46 0.07 -0.28 -0.04 2.12 1.41 1t3vA18 VAL 88 HG13 -0.27 0.02 0.05 -0.04 0.97 0.73 1t3vA18 VAL 88 HG23 -0.20 -0.03 -0.21 -0.04 0.95 0.48 1t3vA18 ILE 89 H -0.26 0.75 0.29 -0.55 8.25 8.48 1t3vA18 ILE 89 HA -0.17 0.04 0.74 -0.75 4.18 4.04 1t3vA18 ILE 89 HB -0.25 0.12 0.30 -0.04 1.89 2.02 1t3vA18 ILE 89 HG12 -0.13 -0.04 -0.30 -0.04 1.49 0.98 1t3vA18 ILE 89 HG13 -0.24 -0.06 -0.26 -0.04 1.21 0.60 1t3vA18 ILE 89 HG23 -0.09 0.00 -0.07 -0.04 0.93 0.74 1t3vA18 ILE 89 HD13 -0.63 0.00 -0.12 -0.04 0.88 0.09 1t3vA18 LYS 90 H -0.12 0.17 0.25 -0.55 8.42 8.16 1t3vA18 LYS 90 HA -0.07 0.22 0.92 -0.75 4.32 4.64 1t3vA18 LYS 90 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.80 1t3vA18 LYS 90 HB3 -0.06 0.08 -0.14 -0.04 1.79 1.62 1t3vA18 LYS 90 HG2 -0.07 -0.07 -0.29 -0.04 1.46 0.99 1t3vA18 LYS 90 HG3 -0.14 -0.07 -0.61 -0.04 1.46 0.59 1t3vA18 LYS 90 HD2 -0.09 0.06 -0.07 -0.04 1.69 1.55 1t3vA18 LYS 90 HD3 -0.11 -0.16 -0.15 -0.04 1.68 1.22 1t3vA18 LYS 90 HE2 -0.31 0.14 -0.16 -0.04 2.99 2.61 1t3vA18 LYS 90 HE3 -0.24 0.09 0.03 -0.04 2.99 2.83 1t3vA18 GLY 91 H -0.03 0.52 0.40 -0.55 8.43 8.77 1t3vA18 GLY 91 HA2 -0.02 0.18 0.46 -0.51 4.01 4.12 1t3vA18 GLY 91 HA3 -0.02 0.08 0.84 -0.51 4.01 4.40 1t3vA18 ALA 92 H -0.02 0.18 0.09 -0.55 8.40 8.10 1t3vA18 ALA 92 HA -0.00 0.10 0.20 -0.75 4.34 3.88 1t3vA18 ALA 92 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.34 1t3vA18 SER 93 H 0.00 0.28 0.17 -0.55 8.46 8.37 1t3vA18 SER 93 HA 0.00 0.12 0.62 -0.75 4.49 4.47 1t3vA18 SER 93 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 1t3vA18 SER 93 HB3 -0.00 0.16 -0.05 -0.04 3.93 4.00 1t3vA18 GLY 94 H 0.00 0.24 0.20 -0.55 8.43 8.33 1t3vA18 GLY 94 HA2 0.01 0.05 0.29 -0.51 4.01 3.84 1t3vA18 GLY 94 HA3 0.01 0.12 0.90 -0.51 4.01 4.53 1t3vA18 THR 95 H 0.01 0.08 0.20 -0.55 8.28 8.01 1t3vA18 THR 95 HA 0.01 0.28 0.86 -0.75 4.39 4.78 1t3vA18 THR 95 HB 0.00 0.10 0.04 -0.04 4.32 4.43 1t3vA18 THR 95 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 1t3vA18 VAL 96 H 0.01 0.52 0.10 -0.55 8.24 8.32 1t3vA18 VAL 96 HA 0.02 0.08 0.36 -0.75 4.13 3.83 1t3vA18 VAL 96 HB 0.01 0.13 0.20 -0.04 2.12 2.42 1t3vA18 VAL 96 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1t3vA18 VAL 96 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 1t3vA18 GLU 97 H 0.01 0.48 0.08 -0.55 8.60 8.63 1t3vA18 GLU 97 HA 0.02 0.09 0.25 -0.75 4.29 3.90 1t3vA18 GLU 97 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1t3vA18 GLU 97 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 1t3vA18 GLU 97 HG2 0.01 0.15 -0.01 -0.04 2.34 2.45 1t3vA18 GLU 97 HG3 0.01 -0.07 -0.04 -0.04 2.34 2.19 1t3vA18 GLU 98 H 0.01 0.08 -0.48 -0.55 8.60 7.66 1t3vA18 GLU 98 HA 0.01 0.09 0.41 -0.75 4.29 4.05 1t3vA18 GLU 98 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1t3vA18 GLU 98 HB3 0.01 -0.05 0.20 -0.04 1.99 2.11 1t3vA18 GLU 98 HG2 0.01 0.03 -0.08 -0.04 2.34 2.27 1t3vA18 GLU 98 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1t3vA18 VAL 99 H 0.02 0.62 -0.03 -0.55 8.24 8.30 1t3vA18 VAL 99 HA 0.03 0.01 0.35 -0.75 4.13 3.77 1t3vA18 VAL 99 HB 0.02 0.15 0.06 -0.04 2.12 2.30 1t3vA18 VAL 99 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.80 1t3vA18 VAL 99 HG23 0.01 -0.05 -0.18 -0.04 0.95 0.70 1t3vA18 VAL 100 H 0.04 0.27 -0.54 -0.55 8.24 7.45 1t3vA18 VAL 100 HA 0.10 0.06 0.54 -0.75 4.13 4.07 1t3vA18 VAL 100 HB 0.04 0.05 0.12 -0.04 2.12 2.29 1t3vA18 VAL 100 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1t3vA18 VAL 100 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1t3vA18 ASN 101 H 0.03 0.49 -0.07 -0.55 8.53 8.44 1t3vA18 ASN 101 HA 0.01 0.03 0.35 -0.75 4.76 4.39 1t3vA18 ASN 101 HB2 0.01 0.10 0.28 -0.04 2.88 3.24 1t3vA18 ASN 101 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 1t3vA18 ASN 101 HD21 0.01 0.43 0.03 -0.04 7.03 7.47 1t3vA18 ASN 101 HD22 0.01 -0.10 -0.01 -0.04 7.74 7.60 1t3vA18 GLN 102 H 0.03 0.61 -0.15 -0.55 8.47 8.42 1t3vA18 GLN 102 HA 0.01 0.03 0.29 -0.75 4.36 3.94 1t3vA18 GLN 102 HB2 0.05 0.08 0.10 -0.04 2.15 2.34 1t3vA18 GLN 102 HB3 0.04 -0.06 -0.05 -0.04 2.02 1.90 1t3vA18 GLN 102 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.35 1t3vA18 GLN 102 HG3 0.02 0.15 -0.08 -0.04 2.39 2.44 1t3vA18 GLN 102 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1t3vA18 GLN 102 HE22 0.01 0.03 -0.00 -0.04 7.69 7.68 1t3vA18 TYR 103 H 0.14 0.45 -0.19 -0.55 8.29 8.14 1t3vA18 TYR 103 HA -0.01 -0.07 0.51 -0.75 4.56 4.23 1t3vA18 TYR 103 HB2 -0.02 -0.07 0.05 -0.04 3.06 2.98 1t3vA18 TYR 103 HB3 -0.01 0.16 0.15 -0.04 2.98 3.23 1t3vA18 TYR 103 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 1t3vA18 TYR 103 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 1t3vA18 LEU 104 H -0.02 0.66 -0.03 -0.55 8.37 8.44 1t3vA18 LEU 104 HA -0.40 0.02 0.38 -0.75 4.35 3.60 1t3vA18 LEU 104 HB2 -0.04 0.04 0.07 -0.04 1.64 1.66 1t3vA18 LEU 104 HB3 -0.08 0.00 0.05 -0.04 1.64 1.58 1t3vA18 LEU 104 HG 0.06 0.09 -0.01 -0.04 1.64 1.75 1t3vA18 LEU 104 HD13 0.01 0.00 -0.23 -0.04 0.93 0.68 1t3vA18 LEU 104 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1t3vA18 SER 105 H -0.08 0.39 -0.45 -0.55 8.46 7.77 1t3vA18 SER 105 HA -0.07 0.04 0.47 -0.75 4.49 4.18 1t3vA18 SER 105 HB2 -0.03 0.09 0.15 -0.04 3.95 4.11 1t3vA18 SER 105 HB3 -0.03 -0.08 0.11 -0.04 3.93 3.89 1t3vA18 GLY 106 H -0.17 0.42 -0.41 -0.55 8.43 7.73 1t3vA18 GLY 106 HA2 -0.11 0.06 0.32 -0.51 4.01 3.77 1t3vA18 GLY 106 HA3 -0.07 0.07 0.65 -0.51 4.01 4.15 1t3vA18 GLN 107 H -0.02 0.42 0.02 -0.55 8.47 8.34 1t3vA18 GLN 107 HA 0.00 0.05 0.39 -0.75 4.36 4.05 1t3vA18 GLN 107 HB2 0.02 -0.06 0.04 -0.04 2.15 2.10 1t3vA18 GLN 107 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 1t3vA18 GLN 107 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 1t3vA18 GLN 107 HG3 -0.00 -0.08 0.03 -0.04 2.39 2.29 1t3vA18 GLN 107 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.91 1t3vA18 GLN 107 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1t3vA18 LEU 108 H 0.06 0.09 -0.23 -0.55 8.37 7.74 1t3vA18 LEU 108 HA 0.04 0.08 0.40 -0.75 4.35 4.12 1t3vA18 LEU 108 HB2 0.19 -0.05 -0.08 -0.04 1.64 1.66 1t3vA18 LEU 108 HB3 0.10 0.03 -0.07 -0.04 1.64 1.65 1t3vA18 LEU 108 HG 0.05 -0.04 -0.14 -0.04 1.64 1.48 1t3vA18 LEU 108 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.92 1t3vA18 LEU 108 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1t3vA18 LYS 109 H 0.02 0.24 0.18 -0.55 8.42 8.30 1t3vA18 LYS 109 HA 0.05 0.15 0.44 -0.75 4.32 4.20 1t3vA18 LYS 109 HB2 0.02 0.16 -0.28 -0.04 1.87 1.73 1t3vA18 LYS 109 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 1t3vA18 LYS 109 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1t3vA18 LYS 109 HG3 0.02 -0.26 0.13 -0.04 1.46 1.31 1t3vA18 LYS 109 HD2 0.06 0.23 0.24 -0.04 1.69 2.17 1t3vA18 LYS 109 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 1t3vA18 LYS 109 HE2 0.04 -0.08 0.03 -0.04 2.99 2.94 1t3vA18 LYS 109 HE3 0.05 0.05 0.03 -0.04 2.99 3.08 1t3vA18 ASP 110 H -0.01 0.21 0.09 -0.55 8.40 8.16 1t3vA18 ASP 110 HA -0.11 0.06 0.79 -0.75 4.63 4.62 1t3vA18 ASP 110 HB2 -0.16 0.12 0.13 -0.04 2.71 2.76 1t3vA18 ASP 110 HB3 -0.12 0.00 -0.19 -0.04 2.70 2.35 1t3vA18 SER 111 H -0.02 0.20 -0.03 -0.55 8.46 8.06 1t3vA18 SER 111 HA 0.03 0.10 0.23 -0.75 4.49 4.10 1t3vA18 SER 111 HB2 0.00 0.07 -0.01 -0.04 3.95 3.97 1t3vA18 SER 111 HB3 0.02 0.03 0.12 -0.04 3.93 4.05 1t3vA18 ASP 112 H -0.05 0.10 -0.48 -0.55 8.40 7.42 1t3vA18 ASP 112 HA 0.02 0.15 0.74 -0.75 4.63 4.79 1t3vA18 ASP 112 HB2 -0.05 -0.00 0.11 -0.04 2.71 2.74 1t3vA18 ASP 112 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 1t3vA18 TYR 113 H 0.12 0.27 0.10 -0.55 8.29 8.22 1t3vA18 TYR 113 HA -0.00 0.16 0.80 -0.75 4.56 4.76 1t3vA18 TYR 113 HB2 -0.01 0.06 -0.05 -0.04 3.06 3.02 1t3vA18 TYR 113 HB3 -0.01 -0.05 -0.06 -0.04 2.98 2.82 1t3vA18 TYR 113 HD2 -0.01 -0.05 0.04 -0.04 7.15 7.09 1t3vA18 TYR 113 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1t3vA18 GLU 114 H 0.32 0.20 0.02 -0.55 8.60 8.59 1t3vA18 GLU 114 HA 0.07 0.07 0.75 -0.75 4.29 4.43 1t3vA18 GLU 114 HB2 0.08 0.05 0.01 -0.04 2.09 2.19 1t3vA18 GLU 114 HB3 0.08 0.13 -0.18 -0.04 1.99 1.98 1t3vA18 GLU 114 HG2 0.13 -0.04 -0.16 -0.04 2.34 2.23 1t3vA18 GLU 114 HG3 0.11 0.01 0.04 -0.04 2.34 2.46 1t3vA18 VAL 115 H 0.00 0.11 0.08 -0.55 8.24 7.88 1t3vA18 VAL 115 HA -0.10 0.06 0.25 -0.75 4.13 3.59 1t3vA18 VAL 115 HB -0.29 -0.06 0.13 -0.04 2.12 1.85 1t3vA18 VAL 115 HG13 -0.12 0.02 -0.01 -0.04 0.97 0.82 1t3vA18 VAL 115 HG23 -0.08 0.02 -0.04 -0.04 0.95 0.81 1t3vA18 HIS 116 H -0.18 0.09 0.11 -0.55 8.41 7.89 1t3vA18 HIS 116 HA 0.01 0.02 0.34 -0.75 4.63 4.24 1t3vA18 HIS 116 HB2 0.03 0.16 0.14 -0.04 3.26 3.55 1t3vA18 HIS 116 HB3 0.03 0.01 0.10 -0.04 3.20 3.30 1t3vA18 HIS 116 HD2 0.01 0.03 -0.14 -0.04 6.97 6.82 1t3vA18 HIS 116 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1t3vA18 ASP 117 H 0.04 0.09 0.02 -0.55 8.40 8.00 1t3vA18 ASP 117 HA 0.02 0.09 0.38 -0.75 4.63 4.37 1t3vA18 ASP 117 HB2 0.00 0.03 0.05 -0.04 2.71 2.74 1t3vA18 ASP 117 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.70 1t3vA18 HIS 118 H 0.13 0.40 0.24 -0.55 8.41 8.64 1t3vA18 HIS 118 HA 0.05 0.04 0.08 -0.75 4.63 4.06 1t3vA18 HIS 118 HB2 0.00 -0.00 0.05 -0.04 3.26 3.27 1t3vA18 HIS 118 HB3 0.03 0.06 0.09 -0.04 3.20 3.33 1t3vA18 HIS 118 HD2 0.03 0.01 -0.35 -0.04 6.97 6.61 1t3vA18 HIS 118 HE1 0.03 -0.07 -0.06 -0.04 7.75 7.61 1t3vA18 HIS 119 H -0.18 -0.03 -0.58 -0.55 8.41 7.08 1t3vA18 HIS 119 HA -0.09 -0.01 0.34 -0.75 4.63 4.11 1t3vA18 HIS 119 HB2 -0.05 -0.04 -0.01 -0.04 3.26 3.12 1t3vA18 HIS 119 HB3 0.01 0.01 -0.01 -0.04 3.20 3.17 1t3vA18 HIS 119 HD2 -0.02 0.09 0.02 -0.04 6.97 7.01 1t3vA18 HIS 119 HE1 0.06 -0.11 -0.04 -0.04 7.75 7.61 1t3vA18 HIS 120 H -0.01 0.15 0.18 -0.55 8.41 8.19 1t3vA18 HIS 120 HA -0.07 0.17 0.76 -0.75 4.63 4.74 1t3vA18 HIS 120 HB2 0.07 0.11 -0.05 -0.04 3.26 3.35 1t3vA18 HIS 120 HB3 0.02 -0.07 -0.02 -0.04 3.20 3.09 1t3vA18 HIS 120 HD2 -0.01 0.19 0.16 -0.04 6.97 7.26 1t3vA18 HIS 120 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.65 1t3vA18 HIS 121 H -0.70 0.09 0.11 -0.55 8.41 7.37 1t3vA18 HIS 121 HA -0.11 0.01 0.22 -0.75 4.63 4.00 1t3vA18 HIS 121 HB2 -0.01 0.14 0.08 -0.04 3.26 3.43 1t3vA18 HIS 121 HB3 -0.03 -0.16 0.22 -0.04 3.20 3.19 1t3vA18 HIS 121 HD2 -0.08 0.00 0.04 -0.04 6.97 6.89 1t3vA18 HIS 121 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 1t3vA18 GLU 122 H 0.12 0.01 0.12 -0.55 8.60 8.29 1t3vA18 GLU 122 HA 0.06 -0.09 0.39 -0.75 4.29 3.90 1t3vA18 GLU 122 HB2 -0.04 0.08 -0.06 -0.04 2.09 2.02 1t3vA18 GLU 122 HB3 0.02 0.11 0.01 -0.04 1.99 2.08 1t3vA18 GLU 122 HG2 0.04 -0.10 0.03 -0.04 2.34 2.27 1t3vA18 GLU 122 HG3 0.05 0.02 0.10 -0.04 2.34 2.47 1t3vA18 HIS 123 H 0.13 -0.01 0.06 -0.55 8.41 8.05 1t3vA18 HIS 123 HA 0.09 0.25 0.61 -0.75 4.63 4.82 1t3vA18 HIS 123 HB2 -0.03 0.00 -0.00 -0.04 3.26 3.19 1t3vA18 HIS 123 HB3 -0.05 -0.03 -0.00 -0.04 3.20 3.07 1t3vA18 HIS 123 HD2 -0.00 0.09 0.01 -0.04 6.97 7.02 1t3vA18 HIS 123 HE1 -0.69 0.04 0.02 -0.04 7.75 7.08 1t3vA18 HIS 124 H -1.08 0.13 0.04 -0.55 8.41 6.95 1t3vA18 HIS 124 HA -0.04 0.24 0.56 -0.75 4.63 4.64 1t3vA18 HIS 124 HB2 -0.08 0.05 0.06 -0.04 3.26 3.26 1t3vA18 HIS 124 HB3 -0.16 0.10 0.05 -0.04 3.20 3.15 1t3vA18 HIS 124 HD2 -0.37 0.08 0.05 -0.04 6.97 6.69 1t3vA18 HIS 124 HE1 0.05 -0.02 0.02 -0.04 7.75 7.76