============================================================================= 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 3.481 15.337 3.543 -99.200 -91.000 PHE 21 1.000 2.589 7.565 -3.494 -99.200 -91.000 TYR 26 0.840 12.176 4.016 5.032 -99.200 -91.000 PHE 27 1.000 5.796 4.394 -1.818 -99.200 -91.000 PHE 29 1.000 2.660 -1.540 -2.937 -99.200 -91.000 HIS 51 0.900 13.100 11.307 -11.572 -99.200 -91.000 HIS 53 0.900 7.056 17.049 -9.500 -99.200 -91.000 PHE 59 1.000 9.783 0.683 -5.555 -99.200 -91.000 PHE 81 1.000 -0.743 4.388 -5.967 -99.200 -91.000 TYR 103 0.840 -8.940 -3.204 2.525 -99.200 -91.000 TYR 113 0.840 -10.000 12.992 -5.592 -99.200 -91.000 HIS 116 0.900 -16.021 22.366 -7.752 -99.200 -91.000 HIS 118 0.900 -13.300 15.663 -17.143 -99.200 -91.000 HIS 119 0.900 -4.620 18.325 -14.304 -99.200 -91.000 HIS 120 0.900 -8.217 18.244 -21.527 -99.200 -91.000 HIS 121 0.900 -1.313 17.717 -22.978 -99.200 -91.000 HIS 123 0.900 -0.845 7.949 -20.796 -99.200 -91.000 HIS 124 0.900 7.049 10.659 -18.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3vA14 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.88 1t3vA14 MET 1 HB2 0.03 -0.00 0.01 -0.04 2.15 2.15 1t3vA14 MET 1 HB3 0.04 -0.02 -0.02 -0.04 2.03 1.99 1t3vA14 MET 1 HG2 0.06 -0.01 -0.33 -0.04 2.63 2.31 1t3vA14 MET 1 HG3 0.01 -0.04 -0.09 -0.04 2.56 2.40 1t3vA14 MET 1 HE3 0.12 0.00 -0.07 -0.04 2.10 2.11 1t3vA14 ILE 2 H -0.02 0.18 0.22 -0.55 8.25 8.07 1t3vA14 ILE 2 HA 0.02 0.18 0.62 -0.75 4.18 4.24 1t3vA14 ILE 2 HB -0.19 -0.17 0.06 -0.04 1.89 1.56 1t3vA14 ILE 2 HG12 -0.06 0.03 -0.09 -0.04 1.49 1.33 1t3vA14 ILE 2 HG13 -0.09 0.02 -0.36 -0.04 1.21 0.74 1t3vA14 ILE 2 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.64 1t3vA14 ILE 2 HD13 -0.19 0.01 -0.17 -0.04 0.88 0.48 1t3vA14 ILE 3 H 0.14 0.89 0.20 -0.55 8.25 8.94 1t3vA14 ILE 3 HA -0.02 0.12 0.68 -0.75 4.18 4.20 1t3vA14 ILE 3 HB 0.05 0.00 0.07 -0.04 1.89 1.97 1t3vA14 ILE 3 HG12 -0.14 -0.02 -0.22 -0.04 1.49 1.07 1t3vA14 ILE 3 HG13 0.01 -0.09 -0.69 -0.04 1.21 0.40 1t3vA14 ILE 3 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1t3vA14 ILE 3 HD13 0.13 0.05 -0.23 -0.04 0.88 0.79 1t3vA14 ALA 4 H -0.01 0.58 0.35 -0.55 8.40 8.78 1t3vA14 ALA 4 HA -0.51 0.18 0.83 -0.75 4.34 4.09 1t3vA14 ALA 4 HB3 -1.01 0.01 -0.04 -0.04 1.41 0.34 1t3vA14 ILE 5 H -0.19 0.32 0.10 -0.55 8.25 7.94 1t3vA14 ILE 5 HA -0.04 0.40 0.78 -0.75 4.18 4.58 1t3vA14 ILE 5 HB 0.00 -0.08 0.12 -0.04 1.89 1.89 1t3vA14 ILE 5 HG12 -0.04 0.15 -0.00 -0.04 1.49 1.56 1t3vA14 ILE 5 HG13 -0.04 0.02 -0.63 -0.04 1.21 0.52 1t3vA14 ILE 5 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1t3vA14 ILE 5 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 1t3vA14 PRO 6 HA 0.36 0.26 0.90 -0.51 4.44 5.46 1t3vA14 PRO 6 HB2 0.19 0.07 0.10 -0.04 2.28 2.60 1t3vA14 PRO 6 HB3 0.48 -0.00 0.19 -0.04 2.02 2.64 1t3vA14 PRO 6 HG2 0.14 -0.00 0.12 -0.04 2.03 2.25 1t3vA14 PRO 6 HG3 0.32 -0.06 0.02 -0.04 2.03 2.27 1t3vA14 PRO 6 HD2 0.06 0.30 0.33 -0.04 3.68 4.33 1t3vA14 PRO 6 HD3 0.09 0.09 -0.01 -0.04 3.65 3.79 1t3vA14 VAL 7 H 0.13 0.45 0.16 -0.55 8.24 8.44 1t3vA14 VAL 7 HA 0.07 0.16 0.91 -0.75 4.13 4.51 1t3vA14 VAL 7 HB 0.03 0.00 -0.06 -0.04 2.12 2.05 1t3vA14 VAL 7 HG13 0.04 0.02 -0.45 -0.04 0.97 0.55 1t3vA14 VAL 7 HG23 0.07 -0.03 -0.23 -0.04 0.95 0.72 1t3vA14 SER 8 H 0.05 0.66 0.17 -0.55 8.46 8.80 1t3vA14 SER 8 HA 0.10 0.08 0.73 -0.75 4.49 4.65 1t3vA14 SER 8 HB2 0.04 0.06 0.10 -0.04 3.95 4.11 1t3vA14 SER 8 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 1t3vA14 GLU 9 H 0.01 0.23 0.00 -0.55 8.60 8.30 1t3vA14 GLU 9 HA -0.23 0.17 0.69 -0.75 4.29 4.17 1t3vA14 GLU 9 HB2 -0.05 -0.00 -0.02 -0.04 2.09 1.98 1t3vA14 GLU 9 HB3 -0.11 -0.01 -0.08 -0.04 1.99 1.74 1t3vA14 GLU 9 HG2 0.03 0.03 -0.44 -0.04 2.34 1.92 1t3vA14 GLU 9 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.21 1t3vA14 ASN 10 H -0.66 0.23 0.01 -0.55 8.53 7.56 1t3vA14 ASN 10 HA -0.36 0.10 0.25 -0.75 4.76 3.99 1t3vA14 ASN 10 HB2 -0.25 0.06 0.08 -0.04 2.88 2.72 1t3vA14 ASN 10 HB3 -1.11 0.04 -0.01 -0.04 2.79 1.66 1t3vA14 ASN 10 HD21 -0.06 0.04 0.02 -0.04 7.03 6.98 1t3vA14 ASN 10 HD22 -0.06 0.02 0.01 -0.04 7.74 7.68 1t3vA14 ARG 11 H -0.13 0.51 -0.11 -0.55 8.46 8.17 1t3vA14 ARG 11 HA -0.07 0.17 0.35 -0.75 4.34 4.03 1t3vA14 ARG 11 HB2 -0.04 0.02 -0.32 -0.04 1.90 1.52 1t3vA14 ARG 11 HB3 -0.04 0.01 -0.03 -0.04 1.80 1.70 1t3vA14 ARG 11 HG2 -0.10 -0.09 -0.35 -0.04 1.67 1.08 1t3vA14 ARG 11 HG3 -0.07 0.05 -0.17 -0.04 1.67 1.44 1t3vA14 ARG 11 HD2 -0.03 0.05 -0.07 -0.04 3.22 3.13 1t3vA14 ARG 11 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 1t3vA14 GLY 12 H -0.05 0.32 -0.62 -0.55 8.43 7.53 1t3vA14 GLY 12 HA2 -0.01 0.08 0.26 -0.51 4.01 3.84 1t3vA14 GLY 12 HA3 -0.01 0.03 0.43 -0.51 4.01 3.94 1t3vA14 LYS 13 H 0.00 0.18 0.23 -0.55 8.42 8.28 1t3vA14 LYS 13 HA 0.01 0.05 0.43 -0.75 4.32 4.06 1t3vA14 LYS 13 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 1t3vA14 LYS 13 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1t3vA14 LYS 13 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1t3vA14 LYS 13 HG3 0.01 -0.05 0.12 -0.04 1.46 1.50 1t3vA14 LYS 13 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 1t3vA14 LYS 13 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1t3vA14 LYS 13 HE2 0.00 -0.04 0.08 -0.04 2.99 2.99 1t3vA14 LYS 13 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 1t3vA14 ASP 14 H -0.01 0.23 -0.04 -0.55 8.40 8.03 1t3vA14 ASP 14 HA -0.00 0.00 0.30 -0.75 4.63 4.18 1t3vA14 ASP 14 HB2 -0.02 0.01 -0.02 -0.04 2.71 2.65 1t3vA14 ASP 14 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 1t3vA14 SER 15 H -0.02 0.27 -0.85 -0.55 8.46 7.31 1t3vA14 SER 15 HA -0.04 0.03 0.41 -0.75 4.49 4.14 1t3vA14 SER 15 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1t3vA14 SER 15 HB3 -0.02 0.10 0.06 -0.04 3.93 4.03 1t3vA14 PRO 16 HA 0.01 0.08 0.56 -0.51 4.44 4.58 1t3vA14 PRO 16 HB2 0.01 0.11 0.03 -0.04 2.28 2.40 1t3vA14 PRO 16 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1t3vA14 PRO 16 HG2 0.01 -0.11 0.17 -0.04 2.03 2.06 1t3vA14 PRO 16 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1t3vA14 PRO 16 HD2 -0.02 -0.03 0.29 -0.04 3.68 3.88 1t3vA14 PRO 16 HD3 -0.01 0.32 0.30 -0.04 3.65 4.21 1t3vA14 ILE 17 H 0.01 0.57 0.32 -0.55 8.25 8.60 1t3vA14 ILE 17 HA 0.04 0.13 0.50 -0.75 4.18 4.09 1t3vA14 ILE 17 HB 0.02 0.06 0.04 -0.04 1.89 1.96 1t3vA14 ILE 17 HG12 0.02 0.16 -0.00 -0.04 1.49 1.63 1t3vA14 ILE 17 HG13 0.03 0.11 0.10 -0.04 1.21 1.42 1t3vA14 ILE 17 HG23 0.01 -0.05 -0.05 -0.04 0.93 0.79 1t3vA14 ILE 17 HD13 0.00 -0.02 -0.24 -0.04 0.88 0.58 1t3vA14 SER 18 H 0.05 0.76 0.32 -0.55 8.46 9.04 1t3vA14 SER 18 HA 0.03 0.12 0.73 -0.75 4.49 4.62 1t3vA14 SER 18 HB2 0.07 -0.03 -0.40 -0.04 3.95 3.55 1t3vA14 SER 18 HB3 0.07 0.15 -0.10 -0.04 3.93 4.01 1t3vA14 GLU 19 H -0.02 0.08 0.17 -0.55 8.60 8.29 1t3vA14 GLU 19 HA -0.10 0.15 0.86 -0.75 4.29 4.44 1t3vA14 GLU 19 HB2 -0.58 -0.02 0.15 -0.04 2.09 1.60 1t3vA14 GLU 19 HB3 -0.40 -0.02 0.05 -0.04 1.99 1.58 1t3vA14 GLU 19 HG2 -0.11 0.03 0.04 -0.04 2.34 2.26 1t3vA14 GLU 19 HG3 -0.08 0.07 -0.01 -0.04 2.34 2.28 1t3vA14 HIS 20 H -0.07 0.03 0.09 -0.55 8.41 7.91 1t3vA14 HIS 20 HA 0.09 0.07 0.52 -0.75 4.63 4.57 1t3vA14 HIS 20 HB2 0.02 0.12 -0.12 -0.04 3.26 3.24 1t3vA14 HIS 20 HB3 0.05 -0.10 -0.03 -0.04 3.20 3.07 1t3vA14 HIS 20 HD2 0.04 0.04 -0.04 -0.04 6.97 6.96 1t3vA14 HIS 20 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 1t3vA14 PHE 21 H 0.31 0.02 0.13 -0.55 8.34 8.25 1t3vA14 PHE 21 HA 0.23 0.27 0.83 -0.75 4.62 5.20 1t3vA14 PHE 21 HB2 0.16 0.09 -0.04 -0.04 3.15 3.31 1t3vA14 PHE 21 HB3 0.15 -0.13 0.12 -0.04 3.06 3.15 1t3vA14 PHE 21 HD2 0.17 -0.02 -0.12 -0.04 7.28 7.27 1t3vA14 PHE 21 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.07 1t3vA14 PHE 21 HZ -0.10 0.02 -0.16 -0.04 7.32 7.04 1t3vA14 GLY 22 H 0.32 0.03 0.10 -0.55 8.43 8.33 1t3vA14 GLY 22 HA2 0.05 0.12 0.24 -0.51 4.01 3.91 1t3vA14 GLY 22 HA3 0.12 0.03 0.26 -0.51 4.01 3.91 1t3vA14 ARG 23 H -0.00 -0.13 -0.72 -0.55 8.46 7.06 1t3vA14 ARG 23 HA -0.15 0.28 0.49 -0.75 4.34 4.21 1t3vA14 ARG 23 HB2 -0.11 0.07 0.17 -0.04 1.90 2.00 1t3vA14 ARG 23 HB3 -0.10 0.07 0.00 -0.04 1.80 1.73 1t3vA14 ARG 23 HG2 -0.13 0.02 -0.07 -0.04 1.67 1.45 1t3vA14 ARG 23 HG3 -0.06 -0.18 -0.12 -0.04 1.67 1.26 1t3vA14 ARG 23 HD2 -0.08 -0.04 -0.04 -0.04 3.22 3.02 1t3vA14 ARG 23 HD3 -0.11 0.07 0.04 -0.04 3.22 3.17 1t3vA14 ALA 24 H -0.21 0.54 -0.17 -0.55 8.40 8.02 1t3vA14 ALA 24 HA -0.04 0.07 0.65 -0.75 4.34 4.26 1t3vA14 ALA 24 HB3 -0.12 0.06 0.11 -0.04 1.41 1.42 1t3vA14 PRO 25 HA -0.39 0.03 0.44 -0.51 4.44 4.01 1t3vA14 PRO 25 HB2 -0.69 -0.03 0.04 -0.04 2.28 1.56 1t3vA14 PRO 25 HB3 -0.24 0.00 0.12 -0.04 2.02 1.86 1t3vA14 PRO 25 HG2 0.16 0.08 0.14 -0.04 2.03 2.37 1t3vA14 PRO 25 HG3 0.02 0.04 0.20 -0.04 2.03 2.25 1t3vA14 PRO 25 HD2 -0.01 0.12 0.29 -0.04 3.68 4.05 1t3vA14 PRO 25 HD3 -0.07 0.21 0.22 -0.04 3.65 3.97 1t3vA14 TYR 26 H -0.15 0.34 -0.16 -0.55 8.29 7.77 1t3vA14 TYR 26 HA -0.15 0.07 0.79 -0.75 4.56 4.51 1t3vA14 TYR 26 HB2 -0.04 0.02 -0.26 -0.04 3.06 2.74 1t3vA14 TYR 26 HB3 -0.01 0.02 -0.20 -0.04 2.98 2.75 1t3vA14 TYR 26 HD2 -0.03 0.07 -0.49 -0.04 7.15 6.66 1t3vA14 TYR 26 HE2 -0.03 0.09 -0.03 -0.04 6.85 6.83 1t3vA14 PHE 27 H 0.22 0.75 0.17 -0.55 8.34 8.92 1t3vA14 PHE 27 HA -0.02 0.17 0.78 -0.75 4.62 4.79 1t3vA14 PHE 27 HB2 0.13 0.04 0.07 -0.04 3.15 3.36 1t3vA14 PHE 27 HB3 -0.22 0.00 -0.11 -0.04 3.06 2.70 1t3vA14 PHE 27 HD2 0.15 0.03 -0.02 -0.04 7.28 7.40 1t3vA14 PHE 27 HE2 -0.16 -0.02 -0.05 -0.04 7.38 7.11 1t3vA14 PHE 27 HZ -1.26 -0.04 -0.14 -0.04 7.32 5.85 1t3vA14 ALA 28 H 0.11 0.66 0.22 -0.55 8.40 8.84 1t3vA14 ALA 28 HA 0.12 0.13 0.76 -0.75 4.34 4.59 1t3vA14 ALA 28 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 1t3vA14 PHE 29 H 0.21 0.75 0.21 -0.55 8.34 8.95 1t3vA14 PHE 29 HA 0.00 0.25 0.80 -0.75 4.62 4.92 1t3vA14 PHE 29 HB2 0.03 0.04 0.20 -0.04 3.15 3.39 1t3vA14 PHE 29 HB3 -0.00 0.05 -0.01 -0.04 3.06 3.05 1t3vA14 PHE 29 HD2 -0.05 0.01 -0.21 -0.04 7.28 6.99 1t3vA14 PHE 29 HE2 -0.17 0.01 -0.02 -0.04 7.38 7.17 1t3vA14 PHE 29 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.13 1t3vA14 VAL 30 H 0.13 0.75 0.22 -0.55 8.24 8.79 1t3vA14 VAL 30 HA 0.08 0.04 0.91 -0.75 4.13 4.40 1t3vA14 VAL 30 HB 0.06 0.05 0.11 -0.04 2.12 2.30 1t3vA14 VAL 30 HG13 0.05 0.05 0.12 -0.04 0.97 1.15 1t3vA14 VAL 30 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 1t3vA14 LYS 31 H 0.05 0.50 0.32 -0.55 8.42 8.73 1t3vA14 LYS 31 HA 0.03 0.15 0.89 -0.75 4.32 4.64 1t3vA14 LYS 31 HB2 0.02 -0.13 0.20 -0.04 1.87 1.92 1t3vA14 LYS 31 HB3 0.01 0.06 0.19 -0.04 1.79 2.01 1t3vA14 LYS 31 HG2 0.01 0.06 -0.23 -0.04 1.46 1.26 1t3vA14 LYS 31 HG3 0.03 -0.07 -0.29 -0.04 1.46 1.10 1t3vA14 LYS 31 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.48 1t3vA14 LYS 31 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.49 1t3vA14 LYS 31 HE2 -0.02 0.12 -0.01 -0.04 2.99 3.03 1t3vA14 LYS 31 HE3 -0.05 0.04 -0.09 -0.04 2.99 2.85 1t3vA14 VAL 32 H 0.02 0.33 0.13 -0.55 8.24 8.17 1t3vA14 VAL 32 HA 0.03 0.14 -0.10 -0.75 4.13 3.46 1t3vA14 VAL 32 HB 0.07 0.09 -0.05 -0.04 2.12 2.19 1t3vA14 VAL 32 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1t3vA14 VAL 32 HG23 0.04 -0.03 -0.40 -0.04 0.95 0.52 1t3vA14 LYS 33 H 0.02 0.67 -0.18 -0.55 8.42 8.37 1t3vA14 LYS 33 HA 0.01 0.20 0.76 -0.75 4.32 4.54 1t3vA14 LYS 33 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1t3vA14 LYS 33 HB3 0.01 -0.16 0.13 -0.04 1.79 1.72 1t3vA14 LYS 33 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1t3vA14 LYS 33 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1t3vA14 LYS 33 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1t3vA14 LYS 33 HD3 0.01 -0.09 0.05 -0.04 1.68 1.61 1t3vA14 LYS 33 HE2 0.00 -0.09 -0.17 -0.04 2.99 2.70 1t3vA14 LYS 33 HE3 0.00 0.06 -0.11 -0.04 2.99 2.90 1t3vA14 ASN 34 H 0.01 0.35 -0.17 -0.55 8.53 8.17 1t3vA14 ASN 34 HA 0.01 0.09 0.35 -0.75 4.76 4.46 1t3vA14 ASN 34 HB2 0.00 -0.03 -0.22 -0.04 2.88 2.59 1t3vA14 ASN 34 HB3 0.00 0.01 0.12 -0.04 2.79 2.88 1t3vA14 ASN 34 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1t3vA14 ASN 34 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 1t3vA14 ASN 35 H 0.00 0.32 0.38 -0.55 8.53 8.68 1t3vA14 ASN 35 HA -0.00 0.19 0.59 -0.75 4.76 4.78 1t3vA14 ASN 35 HB2 -0.01 -0.01 -0.10 -0.04 2.88 2.71 1t3vA14 ASN 35 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1t3vA14 ASN 35 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.93 1t3vA14 ASN 35 HD22 -0.03 0.06 0.03 -0.04 7.74 7.76 1t3vA14 ALA 36 H 0.01 0.39 -0.02 -0.55 8.40 8.24 1t3vA14 ALA 36 HA 0.01 0.25 0.86 -0.75 4.34 4.71 1t3vA14 ALA 36 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1t3vA14 ILE 37 H 0.02 0.16 0.09 -0.55 8.25 7.97 1t3vA14 ILE 37 HA 0.03 0.25 0.08 -0.75 4.18 3.80 1t3vA14 ILE 37 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 1t3vA14 ILE 37 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.42 1t3vA14 ILE 37 HG13 0.04 0.10 -0.01 -0.04 1.21 1.29 1t3vA14 ILE 37 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 1t3vA14 ILE 37 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1t3vA14 ALA 38 H 0.02 0.04 -0.37 -0.55 8.40 7.54 1t3vA14 ALA 38 HA 0.01 0.00 0.28 -0.75 4.34 3.89 1t3vA14 ALA 38 HB3 0.02 0.05 -0.19 -0.04 1.41 1.24 1t3vA14 ASP 39 H 0.03 0.78 -0.04 -0.55 8.40 8.62 1t3vA14 ASP 39 HA 0.03 0.06 0.50 -0.75 4.63 4.46 1t3vA14 ASP 39 HB2 0.02 0.04 -0.34 -0.04 2.71 2.39 1t3vA14 ASP 39 HB3 0.03 0.05 -0.16 -0.04 2.70 2.58 1t3vA14 ILE 40 H 0.04 0.27 0.19 -0.55 8.25 8.20 1t3vA14 ILE 40 HA 0.06 0.14 0.79 -0.75 4.18 4.42 1t3vA14 ILE 40 HB 0.03 -0.00 0.06 -0.04 1.89 1.94 1t3vA14 ILE 40 HG12 0.03 0.05 -0.39 -0.04 1.49 1.14 1t3vA14 ILE 40 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 1t3vA14 ILE 40 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.79 1t3vA14 ILE 40 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.80 1t3vA14 SER 41 H 0.10 0.26 -0.08 -0.55 8.46 8.20 1t3vA14 SER 41 HA 0.10 0.10 0.58 -0.75 4.49 4.51 1t3vA14 SER 41 HB2 0.10 0.05 -0.22 -0.04 3.95 3.83 1t3vA14 SER 41 HB3 0.20 -0.02 0.28 -0.04 3.93 4.35 1t3vA14 VAL 42 H 0.08 0.16 -0.07 -0.55 8.24 7.86 1t3vA14 VAL 42 HA 0.12 0.11 0.71 -0.75 4.13 4.31 1t3vA14 VAL 42 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 1t3vA14 VAL 42 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 1t3vA14 VAL 42 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 1t3vA14 GLU 43 H 0.22 0.64 0.18 -0.55 8.60 9.09 1t3vA14 GLU 43 HA 0.17 0.11 0.81 -0.75 4.29 4.63 1t3vA14 GLU 43 HB2 0.42 0.09 0.09 -0.04 2.09 2.65 1t3vA14 GLU 43 HB3 0.31 -0.02 0.11 -0.04 1.99 2.35 1t3vA14 GLU 43 HG2 0.20 -0.11 -0.37 -0.04 2.34 2.01 1t3vA14 GLU 43 HG3 0.26 0.05 -0.01 -0.04 2.34 2.61 1t3vA14 GLU 44 H 0.11 0.11 0.13 -0.55 8.60 8.41 1t3vA14 GLU 44 HA 0.10 0.09 0.62 -0.75 4.29 4.35 1t3vA14 GLU 44 HB2 -0.08 -0.01 -0.02 -0.04 2.09 1.95 1t3vA14 GLU 44 HB3 -0.20 0.08 0.12 -0.04 1.99 1.95 1t3vA14 GLU 44 HG2 0.37 -0.02 -0.07 -0.04 2.34 2.58 1t3vA14 GLU 44 HG3 0.11 -0.01 0.05 -0.04 2.34 2.45 1t3vA14 ASN 45 H -0.40 0.54 0.24 -0.55 8.53 8.36 1t3vA14 ASN 45 HA -0.26 0.20 0.74 -0.75 4.76 4.69 1t3vA14 ASN 45 HB2 -0.53 0.17 -0.15 -0.04 2.88 2.33 1t3vA14 ASN 45 HB3 -0.36 -0.23 0.01 -0.04 2.79 2.16 1t3vA14 ASN 45 HD21 -1.12 0.24 -0.29 -0.04 7.03 5.82 1t3vA14 ASN 45 HD22 -3.42 -0.06 -0.17 -0.04 7.74 4.05 1t3vA14 PRO 46 HA -0.25 0.11 0.25 -0.51 4.44 4.04 1t3vA14 PRO 46 HB2 -0.26 0.03 0.04 -0.04 2.28 2.04 1t3vA14 PRO 46 HB3 -0.40 0.05 0.06 -0.04 2.02 1.69 1t3vA14 PRO 46 HG2 -0.38 -0.01 -0.02 -0.04 2.03 1.58 1t3vA14 PRO 46 HG3 -1.32 0.08 0.05 -0.04 2.03 0.80 1t3vA14 PRO 46 HD2 -0.44 0.06 0.21 -0.04 3.68 3.47 1t3vA14 PRO 46 HD3 -1.09 0.40 0.21 -0.04 3.65 3.13 1t3vA14 LEU 47 H -0.20 0.11 -0.64 -0.55 8.37 7.09 1t3vA14 LEU 47 HA -0.12 0.18 0.63 -0.75 4.35 4.29 1t3vA14 LEU 47 HB2 -0.06 0.04 -0.03 -0.04 1.64 1.55 1t3vA14 LEU 47 HB3 -0.06 -0.24 0.18 -0.04 1.64 1.48 1t3vA14 LEU 47 HG -0.16 -0.18 -0.23 -0.04 1.64 1.04 1t3vA14 LEU 47 HD13 -0.29 0.05 -0.02 -0.04 0.93 0.63 1t3vA14 LEU 47 HD23 -0.10 0.06 -0.37 -0.04 0.89 0.44 1t3vA14 ALA 48 H -0.19 0.44 -0.10 -0.55 8.40 8.00 1t3vA14 ALA 48 HA -0.22 0.12 0.15 -0.75 4.34 3.64 1t3vA14 ALA 48 HB3 -0.24 0.04 0.07 -0.04 1.41 1.24 1t3vA14 GLN 49 H -0.11 0.07 -0.35 -0.55 8.47 7.54 1t3vA14 GLN 49 HA -0.08 0.18 0.70 -0.75 4.36 4.41 1t3vA14 GLN 49 HB2 -0.07 0.03 0.10 -0.04 2.15 2.18 1t3vA14 GLN 49 HB3 -0.09 0.07 -0.25 -0.04 2.02 1.71 1t3vA14 GLN 49 HG2 -0.10 -0.08 -0.06 -0.04 2.40 2.11 1t3vA14 GLN 49 HG3 -0.07 0.04 -0.00 -0.04 2.39 2.31 1t3vA14 GLN 49 HE21 -0.07 0.00 -0.02 -0.04 6.97 6.84 1t3vA14 GLN 49 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.57 1t3vA14 ASP 50 H -0.04 0.15 -0.21 -0.55 8.40 7.75 1t3vA14 ASP 50 HA 0.01 0.23 0.74 -0.75 4.63 4.86 1t3vA14 ASP 50 HB2 -0.02 0.06 -0.13 -0.04 2.71 2.58 1t3vA14 ASP 50 HB3 -0.02 -0.11 0.07 -0.04 2.70 2.60 1t3vA14 HIS 51 H 0.09 0.06 0.12 -0.55 8.41 8.14 1t3vA14 HIS 51 HA 0.01 0.26 0.85 -0.75 4.63 5.00 1t3vA14 HIS 51 HB2 0.01 -0.13 0.01 -0.04 3.26 3.12 1t3vA14 HIS 51 HB3 0.05 0.11 -0.29 -0.04 3.20 3.03 1t3vA14 HIS 51 HD2 0.05 -0.05 -0.25 -0.04 6.97 6.67 1t3vA14 HIS 51 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 1t3vA14 VAL 52 H 0.02 0.12 0.04 -0.55 8.24 7.87 1t3vA14 VAL 52 HA -0.05 0.33 0.45 -0.75 4.13 4.10 1t3vA14 VAL 52 HB -0.38 0.03 0.24 -0.04 2.12 1.97 1t3vA14 VAL 52 HG13 -0.12 -0.00 -0.11 -0.04 0.97 0.70 1t3vA14 VAL 52 HG23 -0.11 0.03 -0.31 -0.04 0.95 0.51 1t3vA14 HIS 53 H -0.25 0.67 0.19 -0.55 8.41 8.48 1t3vA14 HIS 53 HA 0.07 0.03 0.79 -0.75 4.63 4.77 1t3vA14 HIS 53 HB2 0.01 0.03 -0.04 -0.04 3.26 3.22 1t3vA14 HIS 53 HB3 0.03 -0.05 0.06 -0.04 3.20 3.20 1t3vA14 HIS 53 HD2 -0.04 0.07 0.20 -0.04 6.97 7.15 1t3vA14 HIS 53 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 1t3vA14 GLY 54 H 0.15 0.17 0.04 -0.55 8.43 8.24 1t3vA14 GLY 54 HA2 0.07 0.06 0.21 -0.51 4.01 3.84 1t3vA14 GLY 54 HA3 0.14 0.25 0.55 -0.51 4.01 4.44 1t3vA14 ALA 55 H 0.17 -0.02 -0.10 -0.55 8.40 7.91 1t3vA14 ALA 55 HA 0.10 0.18 0.67 -0.75 4.34 4.52 1t3vA14 ALA 55 HB3 -0.12 0.05 -0.06 -0.04 1.41 1.24 1t3vA14 VAL 56 H 0.10 0.02 0.05 -0.55 8.24 7.85 1t3vA14 VAL 56 HA 0.14 0.02 0.40 -0.75 4.13 3.93 1t3vA14 VAL 56 HB 0.10 0.09 0.16 -0.04 2.12 2.42 1t3vA14 VAL 56 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1t3vA14 VAL 56 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 1t3vA14 PRO 57 HA 0.15 0.10 0.32 -0.51 4.44 4.49 1t3vA14 PRO 57 HB2 -0.06 0.12 -0.19 -0.04 2.28 2.11 1t3vA14 PRO 57 HB3 -0.15 0.04 0.00 -0.04 2.02 1.88 1t3vA14 PRO 57 HG2 0.05 0.09 -0.09 -0.04 2.03 2.04 1t3vA14 PRO 57 HG3 0.12 0.07 0.02 -0.04 2.03 2.19 1t3vA14 PRO 57 HD2 0.12 -0.04 -0.28 -0.04 3.68 3.44 1t3vA14 PRO 57 HD3 0.18 0.16 0.09 -0.04 3.65 4.04 1t3vA14 ASN 58 H 0.11 0.08 -0.60 -0.55 8.53 7.58 1t3vA14 ASN 58 HA 0.05 0.10 0.34 -0.75 4.76 4.49 1t3vA14 ASN 58 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 1t3vA14 ASN 58 HB3 0.09 0.06 0.12 -0.04 2.79 3.02 1t3vA14 ASN 58 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 1t3vA14 ASN 58 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1t3vA14 PHE 59 H 0.26 0.43 -0.18 -0.55 8.34 8.29 1t3vA14 PHE 59 HA 0.06 0.05 0.36 -0.75 4.62 4.33 1t3vA14 PHE 59 HB2 0.05 -0.03 0.08 -0.04 3.15 3.21 1t3vA14 PHE 59 HB3 0.11 0.15 0.19 -0.04 3.06 3.47 1t3vA14 PHE 59 HD2 0.18 0.00 0.03 -0.04 7.28 7.45 1t3vA14 PHE 59 HE2 0.22 0.01 -0.03 -0.04 7.38 7.54 1t3vA14 PHE 59 HZ 0.18 -0.02 -0.01 -0.04 7.32 7.42 1t3vA14 VAL 60 H 0.10 0.30 -0.09 -0.55 8.24 8.00 1t3vA14 VAL 60 HA -0.39 0.03 0.40 -0.75 4.13 3.42 1t3vA14 VAL 60 HB 0.35 0.01 -0.04 -0.04 2.12 2.40 1t3vA14 VAL 60 HG13 -0.09 0.00 -0.02 -0.04 0.97 0.83 1t3vA14 VAL 60 HG23 0.15 0.08 0.00 -0.04 0.95 1.14 1t3vA14 LYS 61 H 0.02 0.56 -0.31 -0.55 8.42 8.13 1t3vA14 LYS 61 HA 0.01 0.01 0.44 -0.75 4.32 4.02 1t3vA14 LYS 61 HB2 -0.01 0.01 0.01 -0.04 1.87 1.83 1t3vA14 LYS 61 HB3 0.01 0.08 0.06 -0.04 1.79 1.90 1t3vA14 LYS 61 HG2 0.01 0.00 0.07 -0.04 1.46 1.49 1t3vA14 LYS 61 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 1t3vA14 LYS 61 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.52 1t3vA14 LYS 61 HD3 0.00 0.05 -0.20 -0.04 1.68 1.49 1t3vA14 LYS 61 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1t3vA14 LYS 61 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1t3vA14 GLU 62 H -0.04 0.48 -0.37 -0.55 8.60 8.13 1t3vA14 GLU 62 HA -0.02 0.07 0.75 -0.75 4.29 4.34 1t3vA14 GLU 62 HB2 0.02 -0.08 0.13 -0.04 2.09 2.12 1t3vA14 GLU 62 HB3 0.04 0.11 0.20 -0.04 1.99 2.29 1t3vA14 GLU 62 HG2 0.10 -0.07 0.05 -0.04 2.34 2.38 1t3vA14 GLU 62 HG3 -0.04 0.02 -0.10 -0.04 2.34 2.18 1t3vA14 LYS 63 H -0.19 0.40 -0.19 -0.55 8.42 7.88 1t3vA14 LYS 63 HA -0.14 0.06 0.00 -0.75 4.32 3.48 1t3vA14 LYS 63 HB2 -0.40 0.05 0.16 -0.04 1.87 1.64 1t3vA14 LYS 63 HB3 -0.37 -0.02 0.15 -0.04 1.79 1.51 1t3vA14 LYS 63 HG2 -0.09 -0.03 -0.01 -0.04 1.46 1.28 1t3vA14 LYS 63 HG3 -0.10 0.00 -0.13 -0.04 1.46 1.19 1t3vA14 LYS 63 HD2 -0.24 -0.05 -0.07 -0.04 1.69 1.29 1t3vA14 LYS 63 HD3 -0.44 0.18 0.00 -0.04 1.68 1.37 1t3vA14 LYS 63 HE2 -1.68 -0.07 -0.12 -0.04 2.99 1.07 1t3vA14 LYS 63 HE3 -0.15 0.02 0.02 -0.04 2.99 2.83 1t3vA14 GLY 64 H -0.12 0.39 -0.74 -0.55 8.43 7.41 1t3vA14 GLY 64 HA2 -0.08 0.06 0.26 -0.51 4.01 3.74 1t3vA14 GLY 64 HA3 -0.10 -0.04 0.28 -0.51 4.01 3.64 1t3vA14 ALA 65 H -0.21 0.03 -0.34 -0.55 8.40 7.33 1t3vA14 ALA 65 HA -0.26 0.05 0.43 -0.75 4.34 3.81 1t3vA14 ALA 65 HB3 -0.18 -0.02 -0.06 -0.04 1.41 1.12 1t3vA14 GLU 66 H -0.05 0.05 0.31 -0.55 8.60 8.36 1t3vA14 GLU 66 HA -0.03 0.18 0.63 -0.75 4.29 4.32 1t3vA14 GLU 66 HB2 -0.03 -0.19 0.17 -0.04 2.09 1.99 1t3vA14 GLU 66 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 1t3vA14 GLU 66 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1t3vA14 GLU 66 HG3 -0.03 0.26 -0.10 -0.04 2.34 2.43 1t3vA14 LEU 67 H -0.04 0.38 0.44 -0.55 8.37 8.60 1t3vA14 LEU 67 HA -0.17 0.32 0.95 -0.75 4.35 4.69 1t3vA14 LEU 67 HB2 -0.13 0.00 -0.18 -0.04 1.64 1.30 1t3vA14 LEU 67 HB3 -0.17 -0.01 0.04 -0.04 1.64 1.47 1t3vA14 LEU 67 HG -0.35 -0.07 -0.05 -0.04 1.64 1.13 1t3vA14 LEU 67 HD13 -0.19 0.02 -0.03 -0.04 0.93 0.69 1t3vA14 LEU 67 HD23 -1.03 -0.01 -0.13 -0.04 0.89 -0.33 1t3vA14 VAL 68 H -0.28 0.38 0.25 -0.55 8.24 8.04 1t3vA14 VAL 68 HA -0.26 0.06 0.83 -0.75 4.13 4.00 1t3vA14 VAL 68 HB -0.64 -0.04 0.02 -0.04 2.12 1.42 1t3vA14 VAL 68 HG13 -0.45 -0.01 -0.21 -0.04 0.97 0.27 1t3vA14 VAL 68 HG23 -1.18 0.02 -0.35 -0.04 0.95 -0.60 1t3vA14 ILE 69 H -0.17 0.87 0.25 -0.55 8.25 8.65 1t3vA14 ILE 69 HA -0.12 0.22 0.93 -0.75 4.18 4.45 1t3vA14 ILE 69 HB -0.08 0.04 0.13 -0.04 1.89 1.94 1t3vA14 ILE 69 HG12 -0.21 0.01 -0.12 -0.04 1.49 1.13 1t3vA14 ILE 69 HG13 -0.25 -0.10 -0.26 -0.04 1.21 0.56 1t3vA14 ILE 69 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1t3vA14 ILE 69 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.57 1t3vA14 VAL 70 H -0.07 0.79 0.29 -0.55 8.24 8.69 1t3vA14 VAL 70 HA 0.01 0.18 0.80 -0.75 4.13 4.37 1t3vA14 VAL 70 HB 0.07 -0.14 -0.03 -0.04 2.12 1.98 1t3vA14 VAL 70 HG13 -0.03 0.03 -0.39 -0.04 0.97 0.55 1t3vA14 VAL 70 HG23 -0.03 0.07 -0.27 -0.04 0.95 0.68 1t3vA14 ARG 71 H 0.02 0.14 0.04 -0.55 8.46 8.11 1t3vA14 ARG 71 HA -0.02 0.01 0.97 -0.75 4.34 4.54 1t3vA14 ARG 71 HB2 -0.04 -0.06 0.38 -0.04 1.90 2.14 1t3vA14 ARG 71 HB3 -0.04 0.02 0.15 -0.04 1.80 1.90 1t3vA14 ARG 71 HG2 -0.01 0.14 -0.27 -0.04 1.67 1.49 1t3vA14 ARG 71 HG3 -0.00 0.05 -0.17 -0.04 1.67 1.50 1t3vA14 ARG 71 HD2 -0.01 -0.11 -0.15 -0.04 3.22 2.91 1t3vA14 ARG 71 HD3 -0.03 -0.08 -0.10 -0.04 3.22 2.98 1t3vA14 GLY 72 H -0.06 0.36 0.32 -0.55 8.43 8.51 1t3vA14 GLY 72 HA2 -0.05 0.08 0.30 -0.51 4.01 3.84 1t3vA14 GLY 72 HA3 -0.08 -0.00 0.33 -0.51 4.01 3.74 1t3vA14 ILE 73 H 0.04 0.25 0.15 -0.55 8.25 8.15 1t3vA14 ILE 73 HA 0.18 -0.20 0.29 -0.75 4.18 3.70 1t3vA14 ILE 73 HB 0.07 0.02 -0.13 -0.04 1.89 1.82 1t3vA14 ILE 73 HG12 -0.01 -0.03 0.07 -0.04 1.49 1.49 1t3vA14 ILE 73 HG13 0.10 -0.11 0.06 -0.04 1.21 1.23 1t3vA14 ILE 73 HG23 -0.01 0.06 -0.28 -0.04 0.93 0.65 1t3vA14 ILE 73 HD13 -0.23 0.05 -0.16 -0.04 0.88 0.50 1t3vA14 GLY 74 H 0.05 0.24 0.20 -0.55 8.43 8.38 1t3vA14 GLY 74 HA2 0.03 0.19 0.36 -0.51 4.01 4.08 1t3vA14 GLY 74 HA3 0.07 0.04 0.41 -0.51 4.01 4.02 1t3vA14 ARG 75 H 0.04 0.27 0.16 -0.55 8.46 8.38 1t3vA14 ARG 75 HA 0.14 0.11 0.35 -0.75 4.34 4.19 1t3vA14 ARG 75 HB2 0.14 0.09 0.16 -0.04 1.90 2.25 1t3vA14 ARG 75 HB3 0.02 -0.01 0.17 -0.04 1.80 1.94 1t3vA14 ARG 75 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 1t3vA14 ARG 75 HG3 0.00 0.01 -0.17 -0.04 1.67 1.48 1t3vA14 ARG 75 HD2 0.07 -0.02 0.02 -0.04 3.22 3.25 1t3vA14 ARG 75 HD3 0.21 -0.04 0.11 -0.04 3.22 3.47 1t3vA14 ARG 76 H 0.04 0.11 -0.14 -0.55 8.46 7.91 1t3vA14 ARG 76 HA 0.04 0.13 0.37 -0.75 4.34 4.12 1t3vA14 ARG 76 HB2 0.08 0.04 0.04 -0.04 1.90 2.02 1t3vA14 ARG 76 HB3 0.05 0.03 0.07 -0.04 1.80 1.91 1t3vA14 ARG 76 HG2 0.09 -0.14 -0.11 -0.04 1.67 1.47 1t3vA14 ARG 76 HG3 0.12 0.03 -0.30 -0.04 1.67 1.49 1t3vA14 ARG 76 HD2 0.19 0.02 -0.07 -0.04 3.22 3.32 1t3vA14 ARG 76 HD3 0.13 0.04 -0.02 -0.04 3.22 3.32 1t3vA14 ALA 77 H 0.04 0.44 -0.42 -0.55 8.40 7.92 1t3vA14 ALA 77 HA -0.08 0.14 0.80 -0.75 4.34 4.46 1t3vA14 ALA 77 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 1t3vA14 ILE 78 H 0.03 0.26 0.08 -0.55 8.25 8.08 1t3vA14 ILE 78 HA 0.14 0.08 0.52 -0.75 4.18 4.17 1t3vA14 ILE 78 HB 0.13 0.07 0.22 -0.04 1.89 2.27 1t3vA14 ILE 78 HG12 0.10 -0.05 -0.10 -0.04 1.49 1.40 1t3vA14 ILE 78 HG13 0.31 0.05 -0.01 -0.04 1.21 1.52 1t3vA14 ILE 78 HG23 0.13 0.02 -0.03 -0.04 0.93 1.01 1t3vA14 ILE 78 HD13 0.08 0.02 -0.06 -0.04 0.88 0.87 1t3vA14 ALA 79 H 0.03 0.57 -0.11 -0.55 8.40 8.35 1t3vA14 ALA 79 HA 0.03 0.05 0.13 -0.75 4.34 3.80 1t3vA14 ALA 79 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1t3vA14 ALA 80 H -0.14 0.21 -0.62 -0.55 8.40 7.30 1t3vA14 ALA 80 HA -0.10 0.09 0.51 -0.75 4.34 4.09 1t3vA14 ALA 80 HB3 -0.34 0.03 0.00 -0.04 1.41 1.05 1t3vA14 PHE 81 H -0.27 0.34 -0.01 -0.55 8.34 7.85 1t3vA14 PHE 81 HA -0.03 0.04 0.41 -0.75 4.62 4.28 1t3vA14 PHE 81 HB2 -0.08 0.09 0.13 -0.04 3.15 3.25 1t3vA14 PHE 81 HB3 -0.06 0.23 -0.04 -0.04 3.06 3.15 1t3vA14 PHE 81 HD2 -0.15 0.02 -0.12 -0.04 7.28 6.98 1t3vA14 PHE 81 HE2 -0.51 -0.05 -0.17 -0.04 7.38 6.61 1t3vA14 PHE 81 HZ -0.17 -0.04 -0.14 -0.04 7.32 6.93 1t3vA14 GLU 82 H 0.09 0.57 -0.21 -0.55 8.60 8.50 1t3vA14 GLU 82 HA 0.06 0.04 0.35 -0.75 4.29 3.98 1t3vA14 GLU 82 HB2 0.04 0.03 -0.07 -0.04 2.09 2.05 1t3vA14 GLU 82 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1t3vA14 GLU 82 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 1t3vA14 GLU 82 HG3 0.06 0.06 -0.17 -0.04 2.34 2.25 1t3vA14 ALA 83 H 0.02 0.44 -0.73 -0.55 8.40 7.59 1t3vA14 ALA 83 HA 0.05 0.06 0.59 -0.75 4.34 4.28 1t3vA14 ALA 83 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1t3vA14 MET 84 H 0.06 0.35 -0.31 -0.55 8.47 8.02 1t3vA14 MET 84 HA 0.03 0.15 0.72 -0.75 4.52 4.67 1t3vA14 MET 84 HB2 0.04 0.05 0.11 -0.04 2.15 2.31 1t3vA14 MET 84 HB3 0.03 0.02 -0.04 -0.04 2.03 2.00 1t3vA14 MET 84 HG2 0.05 0.14 0.01 -0.04 2.63 2.79 1t3vA14 MET 84 HG3 0.15 0.03 0.06 -0.04 2.56 2.77 1t3vA14 MET 84 HE3 -0.14 -0.03 -0.33 -0.04 2.10 1.56 1t3vA14 GLY 85 H 0.04 0.15 -0.22 -0.55 8.43 7.86 1t3vA14 GLY 85 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 1t3vA14 GLY 85 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 1t3vA14 VAL 86 H 0.08 0.35 -0.41 -0.55 8.24 7.71 1t3vA14 VAL 86 HA -0.01 0.19 0.23 -0.75 4.13 3.78 1t3vA14 VAL 86 HB 0.26 -0.15 0.02 -0.04 2.12 2.20 1t3vA14 VAL 86 HG13 -0.22 -0.04 -0.45 -0.04 0.97 0.22 1t3vA14 VAL 86 HG23 0.08 0.04 -0.36 -0.04 0.95 0.66 1t3vA14 LYS 87 H -0.05 0.50 0.31 -0.55 8.42 8.63 1t3vA14 LYS 87 HA -0.04 0.03 0.60 -0.75 4.32 4.17 1t3vA14 LYS 87 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 1t3vA14 LYS 87 HB3 -0.06 0.09 0.20 -0.04 1.79 1.98 1t3vA14 LYS 87 HG2 -0.07 -0.07 -0.27 -0.04 1.46 1.01 1t3vA14 LYS 87 HG3 -0.03 -0.08 -0.01 -0.04 1.46 1.29 1t3vA14 LYS 87 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 1t3vA14 LYS 87 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 1t3vA14 LYS 87 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1t3vA14 LYS 87 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1t3vA14 VAL 88 H -0.06 0.17 0.08 -0.55 8.24 7.89 1t3vA14 VAL 88 HA -0.24 0.22 0.95 -0.75 4.13 4.31 1t3vA14 VAL 88 HB -0.03 -0.05 0.07 -0.04 2.12 2.07 1t3vA14 VAL 88 HG13 -0.17 -0.02 -0.23 -0.04 0.97 0.51 1t3vA14 VAL 88 HG23 -0.18 0.04 -0.24 -0.04 0.95 0.52 1t3vA14 ILE 89 H -0.16 0.55 0.27 -0.55 8.25 8.36 1t3vA14 ILE 89 HA -0.04 -0.02 0.68 -0.75 4.18 4.05 1t3vA14 ILE 89 HB -0.14 0.02 0.14 -0.04 1.89 1.87 1t3vA14 ILE 89 HG12 -0.01 -0.05 -0.48 -0.04 1.49 0.91 1t3vA14 ILE 89 HG13 -0.08 -0.07 -0.19 -0.04 1.21 0.83 1t3vA14 ILE 89 HG23 -0.03 0.05 -0.15 -0.04 0.93 0.77 1t3vA14 ILE 89 HD13 -0.20 0.01 -0.16 -0.04 0.88 0.48 1t3vA14 LYS 90 H -0.03 0.13 0.19 -0.55 8.42 8.16 1t3vA14 LYS 90 HA -0.04 0.13 0.68 -0.75 4.32 4.34 1t3vA14 LYS 90 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1t3vA14 LYS 90 HB3 -0.04 0.16 0.15 -0.04 1.79 2.01 1t3vA14 LYS 90 HG2 -0.04 0.03 -0.19 -0.04 1.46 1.22 1t3vA14 LYS 90 HG3 -0.04 -0.04 -0.47 -0.04 1.46 0.86 1t3vA14 LYS 90 HD2 -0.11 0.03 -0.01 -0.04 1.69 1.56 1t3vA14 LYS 90 HD3 -0.03 -0.12 -0.11 -0.04 1.68 1.39 1t3vA14 LYS 90 HE2 -0.00 0.15 -0.10 -0.04 2.99 3.00 1t3vA14 LYS 90 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 1t3vA14 GLY 91 H -0.03 0.23 0.26 -0.55 8.43 8.34 1t3vA14 GLY 91 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.86 1t3vA14 GLY 91 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 1t3vA14 ALA 92 H -0.01 0.34 -0.16 -0.55 8.40 8.02 1t3vA14 ALA 92 HA 0.00 0.09 0.51 -0.75 4.34 4.19 1t3vA14 ALA 92 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.30 1t3vA14 SER 93 H 0.00 0.34 0.21 -0.55 8.46 8.47 1t3vA14 SER 93 HA -0.00 0.06 0.21 -0.75 4.49 4.01 1t3vA14 SER 93 HB2 -0.00 0.21 0.11 -0.04 3.95 4.23 1t3vA14 SER 93 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.82 1t3vA14 GLY 94 H 0.00 0.14 0.14 -0.55 8.43 8.17 1t3vA14 GLY 94 HA2 0.01 0.03 0.30 -0.51 4.01 3.83 1t3vA14 GLY 94 HA3 0.01 0.15 0.66 -0.51 4.01 4.31 1t3vA14 THR 95 H 0.01 0.09 0.18 -0.55 8.28 8.00 1t3vA14 THR 95 HA 0.01 0.28 0.76 -0.75 4.39 4.69 1t3vA14 THR 95 HB 0.00 0.15 0.06 -0.04 4.32 4.50 1t3vA14 THR 95 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 1t3vA14 VAL 96 H 0.01 0.59 0.18 -0.55 8.24 8.47 1t3vA14 VAL 96 HA 0.02 0.07 0.36 -0.75 4.13 3.82 1t3vA14 VAL 96 HB 0.01 0.15 0.23 -0.04 2.12 2.48 1t3vA14 VAL 96 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1t3vA14 VAL 96 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 1t3vA14 GLU 97 H 0.01 0.58 0.04 -0.55 8.60 8.69 1t3vA14 GLU 97 HA 0.02 0.08 0.28 -0.75 4.29 3.92 1t3vA14 GLU 97 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1t3vA14 GLU 97 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 1t3vA14 GLU 97 HG2 0.01 0.08 -0.15 -0.04 2.34 2.24 1t3vA14 GLU 97 HG3 0.01 0.03 -0.30 -0.04 2.34 2.04 1t3vA14 GLU 98 H 0.02 0.19 -0.65 -0.55 8.60 7.61 1t3vA14 GLU 98 HA 0.02 0.12 0.65 -0.75 4.29 4.32 1t3vA14 GLU 98 HB2 0.01 -0.05 0.06 -0.04 2.09 2.06 1t3vA14 GLU 98 HB3 0.01 0.06 0.19 -0.04 1.99 2.22 1t3vA14 GLU 98 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1t3vA14 GLU 98 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1t3vA14 VAL 99 H 0.02 0.64 0.08 -0.55 8.24 8.42 1t3vA14 VAL 99 HA 0.03 0.02 0.30 -0.75 4.13 3.72 1t3vA14 VAL 99 HB 0.02 0.08 0.10 -0.04 2.12 2.28 1t3vA14 VAL 99 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 1t3vA14 VAL 99 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.74 1t3vA14 VAL 100 H 0.04 0.55 -0.18 -0.55 8.24 8.10 1t3vA14 VAL 100 HA 0.11 0.05 0.41 -0.75 4.13 3.95 1t3vA14 VAL 100 HB 0.04 0.00 0.05 -0.04 2.12 2.18 1t3vA14 VAL 100 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 1t3vA14 VAL 100 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 1t3vA14 ASN 101 H 0.04 0.25 -0.39 -0.55 8.53 7.88 1t3vA14 ASN 101 HA 0.02 0.02 0.34 -0.75 4.76 4.39 1t3vA14 ASN 101 HB2 0.02 0.04 0.16 -0.04 2.88 3.06 1t3vA14 ASN 101 HB3 0.02 0.10 0.21 -0.04 2.79 3.07 1t3vA14 ASN 101 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1t3vA14 ASN 101 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1t3vA14 GLN 102 H 0.04 0.63 -0.14 -0.55 8.47 8.45 1t3vA14 GLN 102 HA 0.01 0.01 0.37 -0.75 4.36 3.99 1t3vA14 GLN 102 HB2 0.05 0.11 0.07 -0.04 2.15 2.34 1t3vA14 GLN 102 HB3 0.03 -0.05 -0.05 -0.04 2.02 1.91 1t3vA14 GLN 102 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 1t3vA14 GLN 102 HG3 0.02 0.01 -0.26 -0.04 2.39 2.12 1t3vA14 GLN 102 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1t3vA14 GLN 102 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1t3vA14 TYR 103 H 0.14 0.59 -0.11 -0.55 8.29 8.37 1t3vA14 TYR 103 HA -0.01 -0.03 0.54 -0.75 4.56 4.31 1t3vA14 TYR 103 HB2 -0.01 -0.06 0.06 -0.04 3.06 3.02 1t3vA14 TYR 103 HB3 -0.01 0.15 0.18 -0.04 2.98 3.27 1t3vA14 TYR 103 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.04 1t3vA14 TYR 103 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 1t3vA14 LEU 104 H 0.00 0.66 0.01 -0.55 8.37 8.50 1t3vA14 LEU 104 HA -0.38 0.03 0.32 -0.75 4.35 3.56 1t3vA14 LEU 104 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 1t3vA14 LEU 104 HB3 -0.06 -0.01 -0.00 -0.04 1.64 1.52 1t3vA14 LEU 104 HG -0.06 -0.00 -0.02 -0.04 1.64 1.52 1t3vA14 LEU 104 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.90 1t3vA14 LEU 104 HD23 0.01 0.00 -0.19 -0.04 0.89 0.68 1t3vA14 SER 105 H -0.07 0.37 -0.49 -0.55 8.46 7.73 1t3vA14 SER 105 HA -0.06 0.01 0.46 -0.75 4.49 4.15 1t3vA14 SER 105 HB2 -0.03 0.05 0.16 -0.04 3.95 4.08 1t3vA14 SER 105 HB3 -0.03 -0.08 0.07 -0.04 3.93 3.84 1t3vA14 GLY 106 H -0.14 0.45 -0.25 -0.55 8.43 7.95 1t3vA14 GLY 106 HA2 -0.10 0.09 0.36 -0.51 4.01 3.85 1t3vA14 GLY 106 HA3 -0.06 0.07 0.72 -0.51 4.01 4.23 1t3vA14 GLN 107 H -0.02 0.50 0.11 -0.55 8.47 8.51 1t3vA14 GLN 107 HA -0.00 0.09 0.56 -0.75 4.36 4.26 1t3vA14 GLN 107 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1t3vA14 GLN 107 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 1t3vA14 GLN 107 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 1t3vA14 GLN 107 HG3 -0.00 -0.07 -0.01 -0.04 2.39 2.27 1t3vA14 GLN 107 HE21 -0.02 0.06 -0.13 -0.04 6.97 6.84 1t3vA14 GLN 107 HE22 -0.01 -0.01 -0.10 -0.04 7.69 7.53 1t3vA14 LEU 108 H 0.04 0.18 -0.19 -0.55 8.37 7.86 1t3vA14 LEU 108 HA 0.04 0.15 0.74 -0.75 4.35 4.53 1t3vA14 LEU 108 HB2 0.13 -0.07 -0.21 -0.04 1.64 1.45 1t3vA14 LEU 108 HB3 0.16 0.00 -0.13 -0.04 1.64 1.63 1t3vA14 LEU 108 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 1t3vA14 LEU 108 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 1t3vA14 LEU 108 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.85 1t3vA14 LYS 109 H 0.04 0.32 0.17 -0.55 8.42 8.39 1t3vA14 LYS 109 HA 0.08 0.15 0.60 -0.75 4.32 4.39 1t3vA14 LYS 109 HB2 0.03 -0.05 -0.08 -0.04 1.87 1.74 1t3vA14 LYS 109 HB3 0.03 0.15 -0.21 -0.04 1.79 1.72 1t3vA14 LYS 109 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.18 1t3vA14 LYS 109 HG3 0.02 -0.00 -0.20 -0.04 1.46 1.23 1t3vA14 LYS 109 HD2 0.01 0.02 -0.14 -0.04 1.69 1.54 1t3vA14 LYS 109 HD3 0.02 0.03 -0.26 -0.04 1.68 1.43 1t3vA14 LYS 109 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1t3vA14 LYS 109 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1t3vA14 ASP 110 H 0.03 0.23 0.01 -0.55 8.40 8.12 1t3vA14 ASP 110 HA 0.01 0.07 0.87 -0.75 4.63 4.82 1t3vA14 ASP 110 HB2 -0.00 0.17 0.02 -0.04 2.71 2.87 1t3vA14 ASP 110 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.64 1t3vA14 SER 111 H 0.01 0.43 -0.08 -0.55 8.46 8.27 1t3vA14 SER 111 HA 0.03 0.05 0.33 -0.75 4.49 4.14 1t3vA14 SER 111 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1t3vA14 SER 111 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 1t3vA14 ASP 112 H 0.05 0.17 -0.20 -0.55 8.40 7.87 1t3vA14 ASP 112 HA -0.02 0.04 0.09 -0.75 4.63 3.98 1t3vA14 ASP 112 HB2 -0.04 0.20 0.34 -0.04 2.71 3.17 1t3vA14 ASP 112 HB3 -0.06 -0.05 0.19 -0.04 2.70 2.73 1t3vA14 TYR 113 H 0.03 0.37 0.16 -0.55 8.29 8.30 1t3vA14 TYR 113 HA 0.00 0.06 0.01 -0.75 4.56 3.88 1t3vA14 TYR 113 HB2 -0.00 -0.01 -0.04 -0.04 3.06 2.97 1t3vA14 TYR 113 HB3 -0.00 0.00 -0.07 -0.04 2.98 2.87 1t3vA14 TYR 113 HD2 0.01 0.07 0.15 -0.04 7.15 7.34 1t3vA14 TYR 113 HE2 0.01 -0.03 0.06 -0.04 6.85 6.85 1t3vA14 GLU 114 H 0.32 0.31 0.17 -0.55 8.60 8.85 1t3vA14 GLU 114 HA 0.05 0.15 0.53 -0.75 4.29 4.26 1t3vA14 GLU 114 HB2 0.01 0.04 -0.02 -0.04 2.09 2.08 1t3vA14 GLU 114 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 1t3vA14 GLU 114 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.31 1t3vA14 GLU 114 HG3 0.14 -0.02 0.04 -0.04 2.34 2.47 1t3vA14 VAL 115 H -0.00 0.18 0.03 -0.55 8.24 7.90 1t3vA14 VAL 115 HA 0.03 0.17 0.76 -0.75 4.13 4.33 1t3vA14 VAL 115 HB -0.03 0.04 0.12 -0.04 2.12 2.21 1t3vA14 VAL 115 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.92 1t3vA14 VAL 115 HG23 -0.05 0.00 0.11 -0.04 0.95 0.97 1t3vA14 HIS 116 H 0.14 0.57 0.18 -0.55 8.41 8.75 1t3vA14 HIS 116 HA 0.02 0.12 0.32 -0.75 4.63 4.34 1t3vA14 HIS 116 HB2 0.05 -0.05 -0.14 -0.04 3.26 3.08 1t3vA14 HIS 116 HB3 0.04 -0.04 0.05 -0.04 3.20 3.21 1t3vA14 HIS 116 HD2 0.02 0.04 0.15 -0.04 6.97 7.13 1t3vA14 HIS 116 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1t3vA14 ASP 117 H 0.07 0.08 0.11 -0.55 8.40 8.11 1t3vA14 ASP 117 HA 0.05 0.03 0.32 -0.75 4.63 4.28 1t3vA14 ASP 117 HB2 0.08 -0.00 -0.02 -0.04 2.71 2.73 1t3vA14 ASP 117 HB3 0.11 0.19 0.16 -0.04 2.70 3.12 1t3vA14 HIS 118 H 0.14 0.04 0.04 -0.55 8.41 8.09 1t3vA14 HIS 118 HA 0.04 0.15 0.07 -0.75 4.63 4.13 1t3vA14 HIS 118 HB2 0.01 0.15 0.15 -0.04 3.26 3.53 1t3vA14 HIS 118 HB3 -0.03 -0.06 0.10 -0.04 3.20 3.16 1t3vA14 HIS 118 HD2 0.03 0.05 -0.09 -0.04 6.97 6.92 1t3vA14 HIS 118 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 1t3vA14 HIS 119 H 0.24 0.01 0.09 -0.55 8.41 8.21 1t3vA14 HIS 119 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 1t3vA14 HIS 119 HB2 0.08 -0.07 0.15 -0.04 3.26 3.38 1t3vA14 HIS 119 HB3 0.08 0.07 0.03 -0.04 3.20 3.33 1t3vA14 HIS 119 HD2 0.05 -0.07 0.06 -0.04 6.97 6.98 1t3vA14 HIS 119 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.71 1t3vA14 HIS 120 H -0.05 0.13 0.26 -0.55 8.41 8.21 1t3vA14 HIS 120 HA -0.05 0.20 0.68 -0.75 4.63 4.71 1t3vA14 HIS 120 HB2 -0.09 -0.07 0.18 -0.04 3.26 3.24 1t3vA14 HIS 120 HB3 -0.22 0.17 -0.10 -0.04 3.20 3.01 1t3vA14 HIS 120 HD2 -0.13 -0.06 -0.05 -0.04 6.97 6.69 1t3vA14 HIS 120 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.61 1t3vA14 HIS 121 H -0.09 0.10 0.12 -0.55 8.41 8.00 1t3vA14 HIS 121 HA -0.17 0.01 0.30 -0.75 4.63 4.02 1t3vA14 HIS 121 HB2 -0.43 -0.02 0.01 -0.04 3.26 2.77 1t3vA14 HIS 121 HB3 -0.20 0.19 0.30 -0.04 3.20 3.45 1t3vA14 HIS 121 HD2 -0.14 0.03 0.06 -0.04 6.97 6.87 1t3vA14 HIS 121 HE1 -0.04 0.02 0.04 -0.04 7.75 7.72 1t3vA14 GLU 122 H -1.00 0.05 0.05 -0.55 8.60 7.15 1t3vA14 GLU 122 HA -0.27 -0.03 0.36 -0.75 4.29 3.60 1t3vA14 GLU 122 HB2 -0.02 -0.03 -0.24 -0.04 2.09 1.76 1t3vA14 GLU 122 HB3 -0.01 0.17 0.16 -0.04 1.99 2.26 1t3vA14 GLU 122 HG2 -0.05 -0.01 -0.13 -0.04 2.34 2.11 1t3vA14 GLU 122 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.21 1t3vA14 HIS 123 H -0.05 0.25 0.10 -0.55 8.41 8.17 1t3vA14 HIS 123 HA -0.00 0.12 0.39 -0.75 4.63 4.38 1t3vA14 HIS 123 HB2 -0.06 0.12 -0.20 -0.04 3.26 3.09 1t3vA14 HIS 123 HB3 -0.06 -0.04 -0.02 -0.04 3.20 3.03 1t3vA14 HIS 123 HD2 -0.02 -0.03 -0.24 -0.04 6.97 6.64 1t3vA14 HIS 123 HE1 0.00 0.08 0.01 -0.04 7.75 7.79 1t3vA14 HIS 124 H -0.41 0.18 0.00 -0.55 8.41 7.65 1t3vA14 HIS 124 HA -0.04 0.21 0.64 -0.75 4.63 4.69 1t3vA14 HIS 124 HB2 -0.08 -0.05 -0.26 -0.04 3.26 2.84 1t3vA14 HIS 124 HB3 -0.09 0.05 0.01 -0.04 3.20 3.12 1t3vA14 HIS 124 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 1t3vA14 HIS 124 HE1 0.02 0.01 0.01 -0.04 7.75 7.74