============================================================================= 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 33 0.900 1.643 -9.247 13.714 -99.200 -91.000 PHE 51 1.000 13.694 -12.263 -1.182 -99.200 -91.000 PHE 63 1.000 7.721 -11.682 1.095 -99.200 -91.000 TYR 71 0.840 1.076 -13.988 10.921 -99.200 -91.000 TYR 75 0.840 10.634 -6.806 -0.018 -99.200 -91.000 PHE 88 1.000 -4.540 5.170 -16.031 -99.200 -91.000 PHE 92 1.000 3.561 8.967 -4.177 -99.200 -91.000 HIS 102 0.900 -2.600 -5.682 -3.467 -99.200 -91.000 HIS 106 0.900 -4.607 -11.451 0.123 -99.200 -91.000 TYR 110 0.840 -7.502 -11.075 -1.976 -99.200 -91.000 HIS 112 0.900 -14.175 -11.012 -9.942 -99.200 -91.000 PHE 114 1.000 -5.121 -10.813 -5.508 -99.200 -91.000 PHE 123 1.000 -12.028 -0.281 -9.751 -99.200 -91.000 TYR 129 0.840 -10.958 -2.746 2.409 -99.200 -91.000 TRP 134 1.040 -6.977 9.789 -2.318 -99.200 -91.000 TRP6 134 1.020 -7.755 9.442 -4.506 -99.200 -91.000 TRP 137 1.040 -1.965 11.323 2.089 -99.200 -91.000 TRP6 137 1.020 -0.962 9.277 1.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tviA17 MET 1 H -0.05 0.00 0.01 -0.55 8.47 7.89 1tviA17 MET 1 HA -0.07 -0.01 0.16 -0.75 4.52 3.85 1tviA17 MET 1 HB2 -0.05 0.02 0.09 -0.04 2.15 2.16 1tviA17 MET 1 HB3 -0.06 -0.06 0.13 -0.04 2.03 2.01 1tviA17 MET 1 HG2 -0.13 0.04 0.02 -0.04 2.63 2.51 1tviA17 MET 1 HG3 -0.08 0.03 0.02 -0.04 2.56 2.49 1tviA17 MET 1 HE3 -0.04 -0.00 0.11 -0.04 2.10 2.12 1tviA17 ILE 2 H -0.07 0.24 0.13 -0.55 8.25 8.00 1tviA17 ILE 2 HA -0.11 0.12 0.79 -0.75 4.18 4.22 1tviA17 ILE 2 HB -0.06 -0.05 -0.06 -0.04 1.89 1.68 1tviA17 ILE 2 HG12 -0.06 -0.02 -0.14 -0.04 1.49 1.24 1tviA17 ILE 2 HG13 -0.07 0.19 -0.20 -0.04 1.21 1.09 1tviA17 ILE 2 HG23 -0.07 0.03 0.01 -0.04 0.93 0.86 1tviA17 ILE 2 HD13 -0.06 -0.00 -0.36 -0.04 0.88 0.42 1tviA17 ARG 3 H -0.10 0.47 0.20 -0.55 8.46 8.48 1tviA17 ARG 3 HA -0.08 0.16 0.85 -0.75 4.34 4.52 1tviA17 ARG 3 HB2 -0.10 -0.01 -0.11 -0.04 1.90 1.64 1tviA17 ARG 3 HB3 -0.09 -0.10 0.02 -0.04 1.80 1.59 1tviA17 ARG 3 HG2 -0.06 0.02 -0.05 -0.04 1.67 1.55 1tviA17 ARG 3 HG3 -0.08 0.02 -0.10 -0.04 1.67 1.48 1tviA17 ARG 3 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.03 1tviA17 ARG 3 HD3 -0.07 -0.03 -0.11 -0.04 3.22 2.97 1tviA17 ILE 4 H -0.05 0.23 0.16 -0.55 8.25 8.04 1tviA17 ILE 4 HA -0.06 0.15 1.00 -0.75 4.18 4.51 1tviA17 ILE 4 HB -0.03 -0.00 0.19 -0.04 1.89 2.00 1tviA17 ILE 4 HG12 -0.04 -0.01 -0.22 -0.04 1.49 1.18 1tviA17 ILE 4 HG13 -0.04 0.08 0.03 -0.04 1.21 1.23 1tviA17 ILE 4 HG23 -0.02 0.00 0.04 -0.04 0.93 0.91 1tviA17 ILE 4 HD13 -0.02 0.00 0.02 -0.04 0.88 0.84 1tviA17 LEU 5 H -0.10 0.67 0.36 -0.55 8.37 8.76 1tviA17 LEU 5 HA -0.06 0.19 0.96 -0.75 4.35 4.69 1tviA17 LEU 5 HB2 -0.11 -0.05 0.03 -0.04 1.64 1.48 1tviA17 LEU 5 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 1tviA17 LEU 5 HG -0.17 0.21 -0.39 -0.04 1.64 1.25 1tviA17 LEU 5 HD13 -0.16 0.01 -0.20 -0.04 0.93 0.53 1tviA17 LEU 5 HD23 -0.10 -0.02 -0.35 -0.04 0.89 0.38 1tviA17 GLY 6 H -0.06 0.12 0.19 -0.55 8.43 8.14 1tviA17 GLY 6 HA2 -0.05 0.06 0.38 -0.51 4.01 3.88 1tviA17 GLY 6 HA3 -0.10 -0.02 0.81 -0.51 4.01 4.18 1tviA17 GLU 7 H -0.02 0.82 0.36 -0.55 8.60 9.22 1tviA17 GLU 7 HA -0.01 0.10 0.81 -0.75 4.29 4.44 1tviA17 GLU 7 HB2 0.01 -0.04 0.02 -0.04 2.09 2.03 1tviA17 GLU 7 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 1tviA17 GLU 7 HG2 -0.00 0.12 -0.72 -0.04 2.34 1.70 1tviA17 GLU 7 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 1tviA17 GLY 8 H 0.00 0.12 0.02 -0.55 8.43 8.02 1tviA17 GLY 8 HA2 0.00 -0.01 0.32 -0.51 4.01 3.80 1tviA17 GLY 8 HA3 0.00 0.18 0.56 -0.51 4.01 4.24 1tviA17 LYS 9 H 0.00 0.15 0.10 -0.55 8.42 8.12 1tviA17 LYS 9 HA 0.03 -0.08 0.40 -0.75 4.32 3.92 1tviA17 LYS 9 HB2 -0.00 0.02 0.16 -0.04 1.87 2.01 1tviA17 LYS 9 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1tviA17 LYS 9 HG2 0.05 -0.11 0.04 -0.04 1.46 1.40 1tviA17 LYS 9 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 1tviA17 LYS 9 HD2 0.03 0.07 -0.00 -0.04 1.69 1.74 1tviA17 LYS 9 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1tviA17 LYS 9 HE2 0.29 -0.00 -0.12 -0.04 2.99 3.11 1tviA17 LYS 9 HE3 0.10 -0.10 -0.07 -0.04 2.99 2.87 1tviA17 GLY 10 H 0.06 -0.13 0.21 -0.55 8.43 8.03 1tviA17 GLY 10 HA2 0.12 0.04 0.31 -0.51 4.01 3.97 1tviA17 GLY 10 HA3 0.08 0.24 0.49 -0.51 4.01 4.31 1tviA17 SER 11 H 0.03 0.32 0.13 -0.55 8.46 8.40 1tviA17 SER 11 HA 0.01 0.17 0.38 -0.75 4.49 4.30 1tviA17 SER 11 HB2 0.00 0.12 0.05 -0.04 3.95 4.08 1tviA17 SER 11 HB3 0.01 -0.12 0.12 -0.04 3.93 3.91 1tviA17 LYS 12 H 0.04 0.02 -0.00 -0.55 8.42 7.92 1tviA17 LYS 12 HA 0.04 0.18 0.51 -0.75 4.32 4.30 1tviA17 LYS 12 HB2 0.05 0.11 -0.04 -0.04 1.87 1.95 1tviA17 LYS 12 HB3 0.03 0.09 0.06 -0.04 1.79 1.93 1tviA17 LYS 12 HG2 0.03 -0.01 0.08 -0.04 1.46 1.52 1tviA17 LYS 12 HG3 0.05 -0.29 0.09 -0.04 1.46 1.27 1tviA17 LYS 12 HD2 0.04 0.08 -0.05 -0.04 1.69 1.71 1tviA17 LYS 12 HD3 0.03 0.08 -0.00 -0.04 1.68 1.75 1tviA17 LYS 12 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 1tviA17 LYS 12 HE3 0.04 -0.06 0.01 -0.04 2.99 2.94 1tviA17 LEU 13 H 0.09 -0.11 -0.25 -0.55 8.37 7.55 1tviA17 LEU 13 HA 0.20 0.11 0.27 -0.75 4.35 4.18 1tviA17 LEU 13 HB2 0.10 -0.00 0.02 -0.04 1.64 1.71 1tviA17 LEU 13 HB3 0.15 -0.09 0.01 -0.04 1.64 1.67 1tviA17 LEU 13 HG 0.64 0.05 -0.27 -0.04 1.64 2.02 1tviA17 LEU 13 HD13 -0.48 0.01 -0.01 -0.04 0.93 0.41 1tviA17 LEU 13 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1tviA17 LEU 14 H 0.10 0.32 -0.74 -0.55 8.37 7.51 1tviA17 LEU 14 HA 0.04 0.06 0.44 -0.75 4.35 4.13 1tviA17 LEU 14 HB2 0.05 0.29 0.13 -0.04 1.64 2.07 1tviA17 LEU 14 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1tviA17 LEU 14 HG -0.01 0.00 -0.06 -0.04 1.64 1.53 1tviA17 LEU 14 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 1tviA17 LEU 14 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 1tviA17 GLU 15 H 0.04 0.32 -0.01 -0.55 8.60 8.40 1tviA17 GLU 15 HA -0.01 -0.04 0.35 -0.75 4.29 3.83 1tviA17 GLU 15 HB2 0.03 0.09 0.14 -0.04 2.09 2.32 1tviA17 GLU 15 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1tviA17 GLU 15 HG2 0.00 -0.04 0.10 -0.04 2.34 2.37 1tviA17 GLU 15 HG3 0.02 0.12 0.17 -0.04 2.34 2.60 1tviA17 ASN 16 H 0.08 0.19 -1.02 -0.55 8.53 7.23 1tviA17 ASN 16 HA 0.05 0.06 0.45 -0.75 4.76 4.56 1tviA17 ASN 16 HB2 0.27 0.30 0.10 -0.04 2.88 3.51 1tviA17 ASN 16 HB3 0.22 -0.02 -0.05 -0.04 2.79 2.90 1tviA17 ASN 16 HD21 0.32 0.06 0.05 -0.04 7.03 7.42 1tviA17 ASN 16 HD22 0.14 -0.10 -0.12 -0.04 7.74 7.62 1tviA17 LEU 17 H -0.12 0.31 -0.06 -0.55 8.37 7.96 1tviA17 LEU 17 HA -0.18 0.17 0.87 -0.75 4.35 4.46 1tviA17 LEU 17 HB2 -0.47 -0.03 0.21 -0.04 1.64 1.31 1tviA17 LEU 17 HB3 -0.51 0.06 -0.02 -0.04 1.64 1.13 1tviA17 LEU 17 HG -1.05 0.05 0.02 -0.04 1.64 0.62 1tviA17 LEU 17 HD13 -0.57 0.02 -0.00 -0.04 0.93 0.34 1tviA17 LEU 17 HD23 -2.70 0.00 -0.01 -0.04 0.89 -1.87 1tviA17 LYS 18 H -0.08 0.25 -0.26 -0.55 8.42 7.78 1tviA17 LYS 18 HA -0.09 0.07 0.55 -0.75 4.32 4.10 1tviA17 LYS 18 HB2 -0.04 0.10 0.03 -0.04 1.87 1.91 1tviA17 LYS 18 HB3 -0.05 -0.01 -0.04 -0.04 1.79 1.65 1tviA17 LYS 18 HG2 -0.04 -0.05 -0.34 -0.04 1.46 0.99 1tviA17 LYS 18 HG3 -0.03 0.01 -0.20 -0.04 1.46 1.20 1tviA17 LYS 18 HD2 -0.05 0.01 -0.10 -0.04 1.69 1.51 1tviA17 LYS 18 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.49 1tviA17 LYS 18 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.81 1tviA17 LYS 18 HE3 -0.04 0.03 -0.13 -0.04 2.99 2.80 1tviA17 GLU 19 H -0.06 0.25 0.02 -0.55 8.60 8.26 1tviA17 GLU 19 HA -0.04 0.03 0.31 -0.75 4.29 3.83 1tviA17 GLU 19 HB2 -0.04 0.05 0.07 -0.04 2.09 2.12 1tviA17 GLU 19 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.92 1tviA17 GLU 19 HG2 -0.03 0.05 0.02 -0.04 2.34 2.35 1tviA17 GLU 19 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.26 1tviA17 LYS 20 H -0.10 0.06 -0.90 -0.55 8.42 6.92 1tviA17 LYS 20 HA -0.06 0.09 0.32 -0.75 4.32 3.91 1tviA17 LYS 20 HB2 -0.17 -0.04 0.00 -0.04 1.87 1.63 1tviA17 LYS 20 HB3 -0.14 0.01 0.01 -0.04 1.79 1.63 1tviA17 LYS 20 HG2 -0.09 -0.03 0.04 -0.04 1.46 1.33 1tviA17 LYS 20 HG3 -0.14 0.07 0.13 -0.04 1.46 1.48 1tviA17 LYS 20 HD2 -0.05 0.27 0.05 -0.04 1.69 1.91 1tviA17 LYS 20 HD3 -0.05 -0.12 0.10 -0.04 1.68 1.57 1tviA17 LYS 20 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.87 1tviA17 LYS 20 HE3 -0.04 0.13 0.03 -0.04 2.99 3.07 1tviA17 LEU 21 H -0.08 0.56 -0.13 -0.55 8.37 8.18 1tviA17 LEU 21 HA -0.02 0.06 0.59 -0.75 4.35 4.22 1tviA17 LEU 21 HB2 -0.06 0.11 0.07 -0.04 1.64 1.71 1tviA17 LEU 21 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.50 1tviA17 LEU 21 HG -0.09 -0.00 0.01 -0.04 1.64 1.51 1tviA17 LEU 21 HD13 -0.09 0.02 0.08 -0.04 0.93 0.89 1tviA17 LEU 21 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.76 1tviA17 GLU 22 H -0.05 0.31 -0.25 -0.55 8.60 8.06 1tviA17 GLU 22 HA -0.04 0.01 0.33 -0.75 4.29 3.84 1tviA17 GLU 22 HB2 -0.03 0.16 0.09 -0.04 2.09 2.27 1tviA17 GLU 22 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 1tviA17 GLU 22 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.11 1tviA17 GLU 22 HG3 -0.05 0.23 -0.28 -0.04 2.34 2.19 1tviA17 GLU 23 H -0.02 0.29 -0.73 -0.55 8.60 7.59 1tviA17 GLU 23 HA -0.01 0.10 0.55 -0.75 4.29 4.17 1tviA17 GLU 23 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1tviA17 GLU 23 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1tviA17 GLU 23 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.20 1tviA17 GLU 23 HG3 -0.03 0.09 0.18 -0.04 2.34 2.54 1tviA17 ILE 24 H 0.02 0.27 -0.01 -0.55 8.25 7.98 1tviA17 ILE 24 HA 0.07 0.06 0.35 -0.75 4.18 3.91 1tviA17 ILE 24 HB 0.20 0.00 -0.00 -0.04 1.89 2.04 1tviA17 ILE 24 HG12 0.02 0.01 0.30 -0.04 1.49 1.77 1tviA17 ILE 24 HG13 -0.00 -0.03 0.12 -0.04 1.21 1.26 1tviA17 ILE 24 HG23 0.17 0.01 0.06 -0.04 0.93 1.13 1tviA17 ILE 24 HD13 0.01 -0.04 0.04 -0.04 0.88 0.85 1tviA17 VAL 25 H -0.00 0.44 -0.26 -0.55 8.24 7.87 1tviA17 VAL 25 HA -0.01 0.04 0.29 -0.75 4.13 3.70 1tviA17 VAL 25 HB -0.02 -0.07 -0.10 -0.04 2.12 1.89 1tviA17 VAL 25 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 1tviA17 VAL 25 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.79 1tviA17 LYS 26 H -0.00 0.31 -0.35 -0.55 8.42 7.82 1tviA17 LYS 26 HA -0.00 -0.05 0.23 -0.75 4.32 3.74 1tviA17 LYS 26 HB2 -0.01 0.26 0.26 -0.04 1.87 2.33 1tviA17 LYS 26 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 1tviA17 LYS 26 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1tviA17 LYS 26 HG3 -0.00 0.05 0.05 -0.04 1.46 1.51 1tviA17 LYS 26 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 1tviA17 LYS 26 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1tviA17 LYS 26 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 1tviA17 LYS 26 HE3 -0.01 0.05 0.04 -0.04 2.99 3.03 1tviA17 LYS 27 H 0.01 0.88 -0.10 -0.55 8.42 8.65 1tviA17 LYS 27 HA 0.01 -0.02 0.29 -0.75 4.32 3.84 1tviA17 LYS 27 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 1tviA17 LYS 27 HB3 0.04 -0.02 0.14 -0.04 1.79 1.90 1tviA17 LYS 27 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.32 1tviA17 LYS 27 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 1tviA17 LYS 27 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1tviA17 LYS 27 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1tviA17 LYS 27 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1tviA17 LYS 27 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1tviA17 GLU 28 H 0.05 0.60 0.01 -0.55 8.60 8.71 1tviA17 GLU 28 HA 0.04 -0.06 0.35 -0.75 4.29 3.87 1tviA17 GLU 28 HB2 0.09 -0.09 0.10 -0.04 2.09 2.14 1tviA17 GLU 28 HB3 0.03 -0.04 0.13 -0.04 1.99 2.06 1tviA17 GLU 28 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.12 1tviA17 GLU 28 HG3 0.01 0.05 -0.33 -0.04 2.34 2.03 1tviA17 ILE 29 H 0.01 0.49 -0.14 -0.55 8.25 8.06 1tviA17 ILE 29 HA 0.00 0.11 0.69 -0.75 4.18 4.23 1tviA17 ILE 29 HB -0.00 0.06 -0.11 -0.04 1.89 1.80 1tviA17 ILE 29 HG12 -0.01 0.16 -0.14 -0.04 1.49 1.47 1tviA17 ILE 29 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.20 1tviA17 ILE 29 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1tviA17 ILE 29 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.80 1tviA17 GLY 30 H -0.00 -0.01 0.04 -0.55 8.43 7.91 1tviA17 GLY 30 HA2 -0.01 -0.21 -0.14 -0.51 4.01 3.15 1tviA17 GLY 30 HA3 -0.00 0.20 0.72 -0.51 4.01 4.42 1tviA17 ASP 31 H -0.00 0.04 0.06 -0.55 8.40 7.94 1tviA17 ASP 31 HA 0.01 -0.03 0.39 -0.75 4.63 4.26 1tviA17 ASP 31 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.64 1tviA17 ASP 31 HB3 0.02 0.29 -0.19 -0.04 2.70 2.77 1tviA17 VAL 32 H -0.01 0.11 0.10 -0.55 8.24 7.89 1tviA17 VAL 32 HA 0.13 0.29 0.82 -0.75 4.13 4.62 1tviA17 VAL 32 HB 0.00 -0.02 -0.25 -0.04 2.12 1.82 1tviA17 VAL 32 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1tviA17 VAL 32 HG23 0.02 0.00 -0.01 -0.04 0.95 0.93 1tviA17 HIS 33 H 0.15 0.14 0.01 -0.55 8.41 8.17 1tviA17 HIS 33 HA -0.04 0.12 0.70 -0.75 4.63 4.66 1tviA17 HIS 33 HB2 0.03 0.00 0.01 -0.04 3.26 3.26 1tviA17 HIS 33 HB3 -0.25 0.04 -0.06 -0.04 3.20 2.88 1tviA17 HIS 33 HD2 -0.11 -0.04 -0.08 -0.04 6.97 6.70 1tviA17 HIS 33 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.64 1tviA17 VAL 34 H -0.09 0.18 0.05 -0.55 8.24 7.84 1tviA17 VAL 34 HA -0.07 0.31 0.99 -0.75 4.13 4.60 1tviA17 VAL 34 HB -0.06 -0.03 0.05 -0.04 2.12 2.04 1tviA17 VAL 34 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1tviA17 VAL 34 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 1tviA17 ASN 35 H -0.14 0.66 0.31 -0.55 8.53 8.81 1tviA17 ASN 35 HA -0.11 0.25 0.99 -0.75 4.76 5.13 1tviA17 ASN 35 HB2 -0.22 -0.09 0.18 -0.04 2.88 2.72 1tviA17 ASN 35 HB3 -0.16 -0.00 -0.06 -0.04 2.79 2.54 1tviA17 ASN 35 HD21 -0.14 -0.03 -0.12 -0.04 7.03 6.71 1tviA17 ASN 35 HD22 -0.10 0.03 -0.14 -0.04 7.74 7.50 1tviA17 VAL 36 H -0.11 0.63 0.38 -0.55 8.24 8.59 1tviA17 VAL 36 HA -0.13 0.37 1.04 -0.75 4.13 4.65 1tviA17 VAL 36 HB -0.05 -0.01 -0.03 -0.04 2.12 1.99 1tviA17 VAL 36 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.80 1tviA17 VAL 36 HG23 -0.05 -0.03 -0.03 -0.04 0.95 0.80 1tviA17 ILE 37 H -0.30 0.74 0.48 -0.55 8.25 8.62 1tviA17 ILE 37 HA -0.28 0.30 0.67 -0.75 4.18 4.12 1tviA17 ILE 37 HB -1.83 -0.03 0.08 -0.04 1.89 0.06 1tviA17 ILE 37 HG12 -0.66 0.01 -0.16 -0.04 1.49 0.63 1tviA17 ILE 37 HG13 -0.39 -0.02 -0.39 -0.04 1.21 0.37 1tviA17 ILE 37 HG23 -0.50 -0.01 -0.14 -0.04 0.93 0.24 1tviA17 ILE 37 HD13 -0.49 0.01 -0.34 -0.04 0.88 0.02 1tviA17 LEU 38 H -0.11 0.51 0.34 -0.55 8.37 8.57 1tviA17 LEU 38 HA -0.02 0.20 0.64 -0.75 4.35 4.41 1tviA17 LEU 38 HB2 -0.02 -0.18 -0.29 -0.04 1.64 1.11 1tviA17 LEU 38 HB3 -0.00 0.02 -0.27 -0.04 1.64 1.35 1tviA17 LEU 38 HG -0.04 0.15 -0.12 -0.04 1.64 1.59 1tviA17 LEU 38 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.78 1tviA17 LEU 38 HD23 0.02 -0.04 -0.22 -0.04 0.89 0.61 1tviA17 VAL 39 H 0.02 0.65 0.48 -0.55 8.24 8.84 1tviA17 VAL 39 HA 0.03 0.16 0.84 -0.75 4.13 4.41 1tviA17 VAL 39 HB 0.10 -0.14 -0.17 -0.04 2.12 1.87 1tviA17 VAL 39 HG13 0.12 0.04 -0.28 -0.04 0.97 0.81 1tviA17 VAL 39 HG23 0.16 0.02 -0.08 -0.04 0.95 1.02 1tviA17 SER 40 H 0.02 0.13 0.19 -0.55 8.46 8.25 1tviA17 SER 40 HA -0.00 0.12 0.61 -0.75 4.49 4.46 1tviA17 SER 40 HB2 -0.01 -0.04 0.29 -0.04 3.95 4.14 1tviA17 SER 40 HB3 -0.00 0.14 0.20 -0.04 3.93 4.22 1tviA17 GLU 41 H -0.01 0.18 0.23 -0.55 8.60 8.46 1tviA17 GLU 41 HA 0.00 0.23 0.60 -0.75 4.29 4.36 1tviA17 GLU 41 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1tviA17 GLU 41 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.11 1tviA17 GLU 41 HG2 -0.00 0.02 -0.29 -0.04 2.34 2.03 1tviA17 GLU 41 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1tviA17 ASP 42 H 0.00 0.10 0.10 -0.55 8.40 8.06 1tviA17 ASP 42 HA 0.01 0.19 0.47 -0.75 4.63 4.54 1tviA17 ASP 42 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1tviA17 ASP 42 HB3 0.01 0.06 -0.06 -0.04 2.70 2.66 1tviA17 GLU 43 H 0.02 -0.10 -0.41 -0.55 8.60 7.56 1tviA17 GLU 43 HA 0.04 0.20 0.52 -0.75 4.29 4.30 1tviA17 GLU 43 HB2 0.03 -0.27 0.15 -0.04 2.09 1.95 1tviA17 GLU 43 HB3 0.06 0.12 0.02 -0.04 1.99 2.14 1tviA17 GLU 43 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1tviA17 GLU 43 HG3 0.03 0.04 0.09 -0.04 2.34 2.45 1tviA17 ILE 44 H 0.04 0.28 -0.43 -0.55 8.25 7.58 1tviA17 ILE 44 HA 0.08 0.10 0.55 -0.75 4.18 4.16 1tviA17 ILE 44 HB 0.06 0.14 -0.04 -0.04 1.89 2.02 1tviA17 ILE 44 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.38 1tviA17 ILE 44 HG13 0.10 -0.02 -0.05 -0.04 1.21 1.19 1tviA17 ILE 44 HG23 0.02 0.02 0.06 -0.04 0.93 0.98 1tviA17 ILE 44 HD13 0.07 0.02 -0.21 -0.04 0.88 0.72 1tviA17 LYS 45 H 0.02 0.27 -0.32 -0.55 8.42 7.84 1tviA17 LYS 45 HA 0.01 0.05 0.24 -0.75 4.32 3.86 1tviA17 LYS 45 HB2 0.01 0.08 0.12 -0.04 1.87 2.03 1tviA17 LYS 45 HB3 0.01 0.04 0.15 -0.04 1.79 1.95 1tviA17 LYS 45 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 1tviA17 LYS 45 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.36 1tviA17 LYS 45 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 1tviA17 LYS 45 HD3 0.01 0.00 -0.62 -0.04 1.68 1.03 1tviA17 LYS 45 HE2 0.00 0.01 -0.11 -0.04 2.99 2.85 1tviA17 LYS 45 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 1tviA17 GLU 46 H 0.03 0.24 -0.36 -0.55 8.60 7.95 1tviA17 GLU 46 HA 0.01 0.13 0.53 -0.75 4.29 4.21 1tviA17 GLU 46 HB2 0.03 0.04 0.07 -0.04 2.09 2.20 1tviA17 GLU 46 HB3 0.02 0.02 -0.02 -0.04 1.99 1.96 1tviA17 GLU 46 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.18 1tviA17 GLU 46 HG3 0.02 0.12 0.06 -0.04 2.34 2.50 1tviA17 LEU 47 H 0.06 0.35 -0.14 -0.55 8.37 8.08 1tviA17 LEU 47 HA 0.13 0.02 0.31 -0.75 4.35 4.05 1tviA17 LEU 47 HB2 0.12 0.21 0.20 -0.04 1.64 2.13 1tviA17 LEU 47 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 1tviA17 LEU 47 HG 0.22 -0.03 -0.04 -0.04 1.64 1.75 1tviA17 LEU 47 HD13 -0.82 0.00 -0.12 -0.04 0.93 -0.05 1tviA17 LEU 47 HD23 0.32 -0.00 0.01 -0.04 0.89 1.17 1tviA17 ASN 48 H 0.02 0.34 -0.88 -0.55 8.53 7.46 1tviA17 ASN 48 HA -0.02 -0.02 0.38 -0.75 4.76 4.34 1tviA17 ASN 48 HB2 0.00 0.11 0.11 -0.04 2.88 3.07 1tviA17 ASN 48 HB3 0.00 0.12 0.19 -0.04 2.79 3.06 1tviA17 ASN 48 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.87 1tviA17 ASN 48 HD22 -0.01 -0.11 -0.06 -0.04 7.74 7.51 1tviA17 GLN 49 H 0.01 0.30 0.03 -0.55 8.47 8.27 1tviA17 GLN 49 HA 0.00 -0.21 0.47 -0.75 4.36 3.87 1tviA17 GLN 49 HB2 -0.01 -0.01 -0.26 -0.04 2.15 1.83 1tviA17 GLN 49 HB3 -0.00 0.07 -0.61 -0.04 2.02 1.43 1tviA17 GLN 49 HG2 0.00 0.04 0.22 -0.04 2.40 2.62 1tviA17 GLN 49 HG3 -0.00 0.09 -0.01 -0.04 2.39 2.42 1tviA17 GLN 49 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 1tviA17 GLN 49 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 1tviA17 GLN 50 H 0.04 0.74 -0.21 -0.55 8.47 8.49 1tviA17 GLN 50 HA -0.12 -0.01 0.24 -0.75 4.36 3.72 1tviA17 GLN 50 HB2 0.23 0.19 0.09 -0.04 2.15 2.62 1tviA17 GLN 50 HB3 -0.23 -0.03 -0.02 -0.04 2.02 1.70 1tviA17 GLN 50 HG2 -0.03 -0.01 -0.09 -0.04 2.40 2.23 1tviA17 GLN 50 HG3 0.04 -0.02 -0.67 -0.04 2.39 1.70 1tviA17 GLN 50 HE21 0.06 -0.09 -0.16 -0.04 6.97 6.73 1tviA17 GLN 50 HE22 0.09 -0.01 -0.03 -0.04 7.69 7.69 1tviA17 PHE 51 H 0.17 0.11 -0.70 -0.55 8.34 7.36 1tviA17 PHE 51 HA -0.08 0.19 0.91 -0.75 4.62 4.89 1tviA17 PHE 51 HB2 -0.19 0.02 0.09 -0.04 3.15 3.03 1tviA17 PHE 51 HB3 -0.19 -0.02 0.00 -0.04 3.06 2.81 1tviA17 PHE 51 HD2 -0.15 0.13 -0.06 -0.04 7.28 7.16 1tviA17 PHE 51 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.23 1tviA17 PHE 51 HZ 0.08 -0.05 -0.05 -0.04 7.32 7.25 1tviA17 ARG 52 H 0.08 0.58 0.29 -0.55 8.46 8.86 1tviA17 ARG 52 HA -0.00 0.06 0.51 -0.75 4.34 4.16 1tviA17 ARG 52 HB2 -0.01 0.05 0.26 -0.04 1.90 2.15 1tviA17 ARG 52 HB3 -0.00 -0.16 -0.01 -0.04 1.80 1.59 1tviA17 ARG 52 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.61 1tviA17 ARG 52 HG3 -0.01 0.00 0.15 -0.04 1.67 1.77 1tviA17 ARG 52 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 1tviA17 ARG 52 HD3 -0.04 -0.01 0.06 -0.04 3.22 3.19 1tviA17 GLY 53 H -0.00 0.24 -0.08 -0.55 8.43 8.04 1tviA17 GLY 53 HA2 -0.03 0.13 0.30 -0.51 4.01 3.91 1tviA17 GLY 53 HA3 -0.02 0.07 0.39 -0.51 4.01 3.94 1tviA17 GLN 54 H -0.01 0.05 -0.64 -0.55 8.47 7.33 1tviA17 GLN 54 HA -0.01 0.19 0.90 -0.75 4.36 4.69 1tviA17 GLN 54 HB2 -0.01 -0.00 -0.08 -0.04 2.15 2.02 1tviA17 GLN 54 HB3 -0.01 -0.00 -0.18 -0.04 2.02 1.79 1tviA17 GLN 54 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.32 1tviA17 GLN 54 HG3 -0.01 0.13 -0.13 -0.04 2.39 2.34 1tviA17 GLN 54 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1tviA17 GLN 54 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1tviA17 ASP 55 H -0.01 0.19 0.07 -0.55 8.40 8.11 1tviA17 ASP 55 HA -0.00 0.16 0.76 -0.75 4.63 4.79 1tviA17 ASP 55 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 1tviA17 ASP 55 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 1tviA17 ARG 56 H -0.00 0.39 0.09 -0.55 8.46 8.39 1tviA17 ARG 56 HA -0.00 0.04 0.46 -0.75 4.34 4.08 1tviA17 ARG 56 HB2 -0.01 0.06 0.00 -0.04 1.90 1.92 1tviA17 ARG 56 HB3 -0.01 0.13 0.02 -0.04 1.80 1.90 1tviA17 ARG 56 HG2 -0.01 -0.05 -0.37 -0.04 1.67 1.21 1tviA17 ARG 56 HG3 -0.01 0.00 -0.16 -0.04 1.67 1.47 1tviA17 ARG 56 HD2 -0.01 0.13 -0.13 -0.04 3.22 3.17 1tviA17 ARG 56 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1tviA17 PRO 57 HA 0.00 0.13 0.44 -0.51 4.44 4.50 1tviA17 PRO 57 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 1tviA17 PRO 57 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1tviA17 PRO 57 HG2 -0.01 0.04 0.00 -0.04 2.03 2.03 1tviA17 PRO 57 HG3 -0.00 0.00 0.04 -0.04 2.03 2.02 1tviA17 PRO 57 HD2 -0.00 0.14 0.16 -0.04 3.68 3.94 1tviA17 PRO 57 HD3 -0.00 0.12 0.14 -0.04 3.65 3.86 1tviA17 THR 58 H -0.00 0.23 0.15 -0.55 8.28 8.11 1tviA17 THR 58 HA -0.01 0.11 0.39 -0.75 4.39 4.12 1tviA17 THR 58 HB -0.01 0.26 -0.21 -0.04 4.32 4.32 1tviA17 THR 58 HG23 -0.00 0.03 -0.34 -0.04 1.22 0.87 1tviA17 ASP 59 H -0.02 0.18 0.09 -0.55 8.40 8.10 1tviA17 ASP 59 HA -0.02 0.01 0.47 -0.75 4.63 4.33 1tviA17 ASP 59 HB2 -0.04 0.01 0.20 -0.04 2.71 2.84 1tviA17 ASP 59 HB3 -0.05 0.04 0.01 -0.04 2.70 2.67 1tviA17 VAL 60 H -0.03 0.21 0.12 -0.55 8.24 7.99 1tviA17 VAL 60 HA 0.02 0.10 0.93 -0.75 4.13 4.42 1tviA17 VAL 60 HB -0.03 -0.04 -0.06 -0.04 2.12 1.94 1tviA17 VAL 60 HG13 -0.13 -0.01 -0.00 -0.04 0.97 0.79 1tviA17 VAL 60 HG23 0.00 0.05 -0.03 -0.04 0.95 0.93 1tviA17 LEU 61 H 0.08 0.51 0.24 -0.55 8.37 8.65 1tviA17 LEU 61 HA 0.04 0.13 0.85 -0.75 4.35 4.61 1tviA17 LEU 61 HB2 0.09 -0.04 0.06 -0.04 1.64 1.71 1tviA17 LEU 61 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 1tviA17 LEU 61 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1tviA17 LEU 61 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1tviA17 LEU 61 HD23 -0.12 0.03 -0.05 -0.04 0.89 0.71 1tviA17 THR 62 H 0.08 0.25 0.23 -0.55 8.28 8.28 1tviA17 THR 62 HA 0.22 0.07 1.03 -0.75 4.39 4.95 1tviA17 THR 62 HB 0.19 -0.02 -0.12 -0.04 4.32 4.33 1tviA17 THR 62 HG23 0.15 0.02 0.01 -0.04 1.22 1.36 1tviA17 PHE 63 H 0.37 0.12 0.21 -0.55 8.34 8.49 1tviA17 PHE 63 HA -0.01 0.13 0.58 -0.75 4.62 4.55 1tviA17 PHE 63 HB2 0.04 0.07 0.24 -0.04 3.15 3.46 1tviA17 PHE 63 HB3 0.02 0.07 0.03 -0.04 3.06 3.15 1tviA17 PHE 63 HD2 -0.00 -0.09 -0.01 -0.04 7.28 7.14 1tviA17 PHE 63 HE2 -0.12 -0.04 -0.08 -0.04 7.38 7.11 1tviA17 PHE 63 HZ -0.17 -0.03 -0.07 -0.04 7.32 7.02 1tviA17 PRO 64 HA 0.10 0.02 0.55 -0.51 4.44 4.60 1tviA17 PRO 64 HB2 0.05 0.06 0.06 -0.04 2.28 2.40 1tviA17 PRO 64 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1tviA17 PRO 64 HG2 0.01 0.04 0.15 -0.04 2.03 2.19 1tviA17 PRO 64 HG3 -0.09 0.06 0.11 -0.04 2.03 2.07 1tviA17 PRO 64 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1tviA17 PRO 64 HD3 -0.34 0.13 0.24 -0.04 3.65 3.64 1tviA17 LEU 65 H 0.16 0.09 0.15 -0.55 8.37 8.22 1tviA17 LEU 65 HA 0.08 0.26 0.80 -0.75 4.35 4.73 1tviA17 LEU 65 HB2 0.19 -0.13 0.11 -0.04 1.64 1.78 1tviA17 LEU 65 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1tviA17 LEU 65 HG 0.18 -0.06 -0.88 -0.04 1.64 0.83 1tviA17 LEU 65 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.89 1tviA17 LEU 65 HD23 0.09 0.11 0.04 -0.04 0.89 1.09 1tviA17 MET 66 H 0.31 0.14 0.16 -0.55 8.47 8.53 1tviA17 MET 66 HA 0.36 0.03 0.34 -0.75 4.52 4.49 1tviA17 MET 66 HB2 0.17 -0.09 -0.28 -0.04 2.15 1.91 1tviA17 MET 66 HB3 0.14 0.10 0.14 -0.04 2.03 2.36 1tviA17 MET 66 HG2 0.36 -0.01 0.09 -0.04 2.63 3.03 1tviA17 MET 66 HG3 0.18 -0.00 0.04 -0.04 2.56 2.73 1tviA17 MET 66 HE3 0.40 0.02 -0.02 -0.04 2.10 2.46 1tviA17 GLU 67 H -0.06 -0.07 -0.60 -0.55 8.60 7.32 1tviA17 GLU 67 HA 0.00 0.26 0.89 -0.75 4.29 4.69 1tviA17 GLU 67 HB2 -0.07 0.03 -0.13 -0.04 2.09 1.88 1tviA17 GLU 67 HB3 -0.08 -0.11 0.02 -0.04 1.99 1.78 1tviA17 GLU 67 HG2 0.02 0.06 -0.08 -0.04 2.34 2.30 1tviA17 GLU 67 HG3 0.01 0.18 -0.10 -0.04 2.34 2.40 1tviA17 GLU 68 H -0.10 0.20 0.00 -0.55 8.60 8.16 1tviA17 GLU 68 HA -0.27 0.22 0.71 -0.75 4.29 4.20 1tviA17 GLU 68 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.02 1tviA17 GLU 68 HB3 -0.07 0.02 0.17 -0.04 1.99 2.08 1tviA17 GLU 68 HG2 -0.08 0.09 0.13 -0.04 2.34 2.44 1tviA17 GLU 68 HG3 -0.04 -0.06 0.07 -0.04 2.34 2.27 1tviA17 ASP 69 H -0.41 0.15 -0.83 -0.55 8.40 6.77 1tviA17 ASP 69 HA -0.18 0.01 0.31 -0.75 4.63 4.01 1tviA17 ASP 69 HB2 -0.08 -0.01 -0.04 -0.04 2.71 2.53 1tviA17 ASP 69 HB3 -0.11 0.21 0.22 -0.04 2.70 2.99 1tviA17 VAL 70 H -0.24 0.14 0.03 -0.55 8.24 7.63 1tviA17 VAL 70 HA -0.12 0.05 0.34 -0.75 4.13 3.65 1tviA17 VAL 70 HB -0.09 0.02 0.17 -0.04 2.12 2.18 1tviA17 VAL 70 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1tviA17 VAL 70 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 1tviA17 TYR 71 H 0.05 -0.00 -0.02 -0.55 8.29 7.76 1tviA17 TYR 71 HA 0.00 0.12 0.43 -0.75 4.56 4.36 1tviA17 TYR 71 HB2 -0.05 -0.07 -0.08 -0.04 3.06 2.83 1tviA17 TYR 71 HB3 -0.06 0.22 -0.39 -0.04 2.98 2.70 1tviA17 TYR 71 HD2 -0.04 -0.00 0.04 -0.04 7.15 7.11 1tviA17 TYR 71 HE2 -0.26 -0.01 -0.01 -0.04 6.85 6.53 1tviA17 GLY 72 H -0.06 -0.12 -0.47 -0.55 8.43 7.23 1tviA17 GLY 72 HA2 -0.21 0.18 0.80 -0.51 4.01 4.27 1tviA17 GLY 72 HA3 -0.08 0.05 0.31 -0.51 4.01 3.79 1tviA17 GLU 73 H -0.45 0.25 0.19 -0.55 8.60 8.05 1tviA17 GLU 73 HA -0.28 0.12 1.15 -0.75 4.29 4.53 1tviA17 GLU 73 HB2 -0.42 0.04 0.01 -0.04 2.09 1.68 1tviA17 GLU 73 HB3 -0.34 -0.01 -0.08 -0.04 1.99 1.52 1tviA17 GLU 73 HG2 -1.92 -0.04 0.14 -0.04 2.34 0.48 1tviA17 GLU 73 HG3 -1.51 -0.00 -0.14 -0.04 2.34 0.65 1tviA17 ILE 74 H -0.20 1.08 0.49 -0.55 8.25 9.07 1tviA17 ILE 74 HA 0.15 0.09 0.89 -0.75 4.18 4.56 1tviA17 ILE 74 HB 0.13 0.16 0.19 -0.04 1.89 2.33 1tviA17 ILE 74 HG12 -0.01 -0.05 -0.11 -0.04 1.49 1.28 1tviA17 ILE 74 HG13 -0.02 -0.08 -0.06 -0.04 1.21 1.00 1tviA17 ILE 74 HG23 0.07 -0.04 -0.22 -0.04 0.93 0.70 1tviA17 ILE 74 HD13 0.07 0.00 -0.13 -0.04 0.88 0.79 1tviA17 TYR 75 H 0.34 0.55 0.24 -0.55 8.29 8.87 1tviA17 TYR 75 HA -0.00 0.08 1.14 -0.75 4.56 5.02 1tviA17 TYR 75 HB2 0.05 -0.02 0.13 -0.04 3.06 3.17 1tviA17 TYR 75 HB3 0.02 0.00 -0.00 -0.04 2.98 2.96 1tviA17 TYR 75 HD2 0.06 -0.06 -0.23 -0.04 7.15 6.88 1tviA17 TYR 75 HE2 0.06 -0.00 -0.13 -0.04 6.85 6.74 1tviA17 VAL 76 H 0.01 0.57 0.29 -0.55 8.24 8.56 1tviA17 VAL 76 HA 0.05 0.11 1.06 -0.75 4.13 4.59 1tviA17 VAL 76 HB 0.02 -0.02 -0.05 -0.04 2.12 2.02 1tviA17 VAL 76 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1tviA17 VAL 76 HG23 0.02 -0.01 -0.39 -0.04 0.95 0.53 1tviA17 CYS 77 H 0.02 0.30 0.21 -0.55 8.50 8.48 1tviA17 CYS 77 HA 0.02 0.25 1.03 -0.75 4.58 5.13 1tviA17 CYS 77 HB2 0.04 0.17 0.02 -0.04 2.97 3.17 1tviA17 CYS 77 HB3 0.01 0.16 0.24 -0.04 2.97 3.34 1tviA17 PRO 78 HA 0.01 0.10 0.52 -0.51 4.44 4.56 1tviA17 PRO 78 HB2 -0.18 0.01 0.06 -0.04 2.28 2.13 1tviA17 PRO 78 HB3 0.27 0.05 0.08 -0.04 2.02 2.39 1tviA17 PRO 78 HG2 -0.01 0.00 0.03 -0.04 2.03 2.02 1tviA17 PRO 78 HG3 0.09 0.18 0.10 -0.04 2.03 2.36 1tviA17 PRO 78 HD2 -0.00 0.06 0.15 -0.04 3.68 3.84 1tviA17 PRO 78 HD3 0.03 0.19 -0.02 -0.04 3.65 3.80 1tviA17 LEU 79 H -0.06 0.11 -0.49 -0.55 8.37 7.38 1tviA17 LEU 79 HA -0.14 0.16 0.54 -0.75 4.35 4.16 1tviA17 LEU 79 HB2 -0.05 0.01 0.17 -0.04 1.64 1.73 1tviA17 LEU 79 HB3 -0.04 0.01 0.10 -0.04 1.64 1.67 1tviA17 LEU 79 HG -0.08 0.11 0.11 -0.04 1.64 1.74 1tviA17 LEU 79 HD13 -0.05 0.01 0.10 -0.04 0.93 0.95 1tviA17 LEU 79 HD23 -0.03 -0.00 0.08 -0.04 0.89 0.90 1tviA17 ILE 80 H -0.04 0.23 0.02 -0.55 8.25 7.91 1tviA17 ILE 80 HA -0.04 0.10 0.51 -0.75 4.18 3.99 1tviA17 ILE 80 HB -0.02 0.22 0.19 -0.04 1.89 2.23 1tviA17 ILE 80 HG12 -0.02 0.06 0.01 -0.04 1.49 1.50 1tviA17 ILE 80 HG13 -0.02 -0.09 0.00 -0.04 1.21 1.06 1tviA17 ILE 80 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1tviA17 ILE 80 HD13 -0.01 -0.01 0.10 -0.04 0.88 0.91 1tviA17 VAL 81 H -0.04 0.34 -0.08 -0.55 8.24 7.90 1tviA17 VAL 81 HA -0.02 0.07 0.34 -0.75 4.13 3.76 1tviA17 VAL 81 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 1tviA17 VAL 81 HG13 0.10 0.03 -0.16 -0.04 0.97 0.89 1tviA17 VAL 81 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.95 1tviA17 GLU 82 H -0.18 0.39 -0.43 -0.55 8.60 7.83 1tviA17 GLU 82 HA -0.13 -0.01 0.40 -0.75 4.29 3.81 1tviA17 GLU 82 HB2 -0.33 0.21 0.28 -0.04 2.09 2.21 1tviA17 GLU 82 HB3 -0.25 -0.01 0.01 -0.04 1.99 1.70 1tviA17 GLU 82 HG2 -0.83 -0.09 0.08 -0.04 2.34 1.46 1tviA17 GLU 82 HG3 -1.64 0.06 0.11 -0.04 2.34 0.82 1tviA17 GLU 83 H -0.09 0.40 -0.14 -0.55 8.60 8.23 1tviA17 GLU 83 HA -0.04 0.06 0.47 -0.75 4.29 4.02 1tviA17 GLU 83 HB2 -0.05 0.03 0.17 -0.04 2.09 2.20 1tviA17 GLU 83 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 1tviA17 GLU 83 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.26 1tviA17 GLU 83 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1tviA17 ASN 84 H -0.03 0.87 -0.11 -0.55 8.53 8.72 1tviA17 ASN 84 HA 0.01 0.04 0.40 -0.75 4.76 4.46 1tviA17 ASN 84 HB2 -0.03 0.08 0.13 -0.04 2.88 3.01 1tviA17 ASN 84 HB3 -0.04 -0.03 -0.08 -0.04 2.79 2.61 1tviA17 ASN 84 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 1tviA17 ASN 84 HD22 -0.06 0.00 -0.03 -0.04 7.74 7.61 1tviA17 ALA 85 H 0.00 0.48 -0.36 -0.55 8.40 7.98 1tviA17 ALA 85 HA 0.08 0.01 0.51 -0.75 4.34 4.18 1tviA17 ALA 85 HB3 0.05 0.07 -0.01 -0.04 1.41 1.47 1tviA17 ARG 86 H 0.01 0.36 -0.23 -0.55 8.46 8.05 1tviA17 ARG 86 HA 0.03 0.06 0.47 -0.75 4.34 4.13 1tviA17 ARG 86 HB2 -0.00 0.17 0.23 -0.04 1.90 2.26 1tviA17 ARG 86 HB3 0.00 -0.04 0.07 -0.04 1.80 1.80 1tviA17 ARG 86 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 1tviA17 ARG 86 HG3 -0.03 0.08 -0.03 -0.04 1.67 1.64 1tviA17 ARG 86 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.07 1tviA17 ARG 86 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1tviA17 GLU 87 H 0.06 0.28 -0.41 -0.55 8.60 7.98 1tviA17 GLU 87 HA 0.04 0.13 0.63 -0.75 4.29 4.34 1tviA17 GLU 87 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 1tviA17 GLU 87 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1tviA17 GLU 87 HG2 0.06 -0.05 0.20 -0.04 2.34 2.50 1tviA17 GLU 87 HG3 0.17 0.13 -0.07 -0.04 2.34 2.52 1tviA17 PHE 88 H 0.18 0.12 -0.45 -0.55 8.34 7.64 1tviA17 PHE 88 HA 0.01 0.22 0.87 -0.75 4.62 4.97 1tviA17 PHE 88 HB2 0.01 0.14 0.07 -0.04 3.15 3.33 1tviA17 PHE 88 HB3 0.01 -0.13 0.08 -0.04 3.06 2.98 1tviA17 PHE 88 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.25 1tviA17 PHE 88 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 1tviA17 PHE 88 HZ 0.04 -0.02 0.00 -0.04 7.32 7.31 1tviA17 ASN 89 H 0.07 0.13 -0.30 -0.55 8.53 7.89 1tviA17 ASN 89 HA 0.04 0.02 0.34 -0.75 4.76 4.41 1tviA17 ASN 89 HB2 -0.02 -0.02 -0.21 -0.04 2.88 2.59 1tviA17 ASN 89 HB3 0.01 0.07 0.05 -0.04 2.79 2.87 1tviA17 ASN 89 HD21 0.05 0.02 0.28 -0.04 7.03 7.34 1tviA17 ASN 89 HD22 0.04 -0.06 0.06 -0.04 7.74 7.74 1tviA17 ASN 90 H 0.16 0.13 -0.52 -0.55 8.53 7.75 1tviA17 ASN 90 HA 0.12 0.14 0.50 -0.75 4.76 4.77 1tviA17 ASN 90 HB2 0.24 0.09 0.00 -0.04 2.88 3.17 1tviA17 ASN 90 HB3 0.06 -0.11 -0.10 -0.04 2.79 2.59 1tviA17 ASN 90 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1tviA17 ASN 90 HD22 0.17 0.13 0.04 -0.04 7.74 8.04 1tviA17 THR 91 H -0.07 0.16 0.11 -0.55 8.28 7.92 1tviA17 THR 91 HA -0.05 0.25 0.68 -0.75 4.39 4.52 1tviA17 THR 91 HB -0.23 0.01 0.13 -0.04 4.32 4.18 1tviA17 THR 91 HG23 0.20 0.07 0.07 -0.04 1.22 1.52 1tviA17 PHE 92 H 0.07 0.43 0.17 -0.55 8.34 8.46 1tviA17 PHE 92 HA -0.13 0.06 0.18 -0.75 4.62 3.97 1tviA17 PHE 92 HB2 -0.09 0.03 0.06 -0.04 3.15 3.10 1tviA17 PHE 92 HB3 -0.13 0.09 0.15 -0.04 3.06 3.13 1tviA17 PHE 92 HD2 -0.13 0.01 -0.03 -0.04 7.28 7.08 1tviA17 PHE 92 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 1tviA17 PHE 92 HZ -0.12 -0.04 -0.09 -0.04 7.32 7.03 1tviA17 GLU 93 H -0.53 0.15 -0.51 -0.55 8.60 7.17 1tviA17 GLU 93 HA -1.30 0.05 0.41 -0.75 4.29 2.70 1tviA17 GLU 93 HB2 -1.23 0.02 -0.01 -0.04 2.09 0.83 1tviA17 GLU 93 HB3 -1.04 0.06 0.04 -0.04 1.99 1.00 1tviA17 GLU 93 HG2 -0.44 -0.19 -0.01 -0.04 2.34 1.66 1tviA17 GLU 93 HG3 -0.43 0.03 -0.05 -0.04 2.34 1.85 1tviA17 LYS 94 H -0.70 0.24 -0.03 -0.55 8.42 7.38 1tviA17 LYS 94 HA -0.44 0.03 0.43 -0.75 4.32 3.59 1tviA17 LYS 94 HB2 -1.92 0.03 0.08 -0.04 1.87 0.02 1tviA17 LYS 94 HB3 -2.40 0.01 0.14 -0.04 1.79 -0.49 1tviA17 LYS 94 HG2 -0.97 -0.02 -0.00 -0.04 1.46 0.42 1tviA17 LYS 94 HG3 -0.51 0.08 -0.20 -0.04 1.46 0.78 1tviA17 LYS 94 HD2 -0.21 -0.07 -0.40 -0.04 1.69 0.97 1tviA17 LYS 94 HD3 -0.16 0.01 -0.08 -0.04 1.68 1.42 1tviA17 LYS 94 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.80 1tviA17 LYS 94 HE3 -0.10 -0.02 -0.14 -0.04 2.99 2.69 1tviA17 GLU 95 H -0.29 0.51 -0.40 -0.55 8.60 7.88 1tviA17 GLU 95 HA -0.11 0.08 0.41 -0.75 4.29 3.91 1tviA17 GLU 95 HB2 -0.07 0.03 -0.16 -0.04 2.09 1.85 1tviA17 GLU 95 HB3 0.00 -0.02 -0.14 -0.04 1.99 1.79 1tviA17 GLU 95 HG2 -0.10 0.01 -0.11 -0.04 2.34 2.09 1tviA17 GLU 95 HG3 -0.06 0.02 -0.13 -0.04 2.34 2.13 1tviA17 LEU 96 H -0.14 0.35 -0.43 -0.55 8.37 7.60 1tviA17 LEU 96 HA 0.07 0.03 0.54 -0.75 4.35 4.24 1tviA17 LEU 96 HB2 -0.10 0.14 0.13 -0.04 1.64 1.77 1tviA17 LEU 96 HB3 -0.03 0.10 0.22 -0.04 1.64 1.89 1tviA17 LEU 96 HG 0.16 -0.03 -0.03 -0.04 1.64 1.70 1tviA17 LEU 96 HD13 0.19 -0.01 -0.23 -0.04 0.93 0.84 1tviA17 LEU 96 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 1tviA17 LEU 97 H 0.17 0.63 0.09 -0.55 8.37 8.72 1tviA17 LEU 97 HA 0.03 0.02 0.35 -0.75 4.35 4.00 1tviA17 LEU 97 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.55 1tviA17 LEU 97 HB3 -0.04 0.05 0.08 -0.04 1.64 1.68 1tviA17 LEU 97 HG 0.01 0.15 0.08 -0.04 1.64 1.85 1tviA17 LEU 97 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.92 1tviA17 LEU 97 HD23 0.17 0.05 -0.13 -0.04 0.89 0.93 1tviA17 GLU 98 H -0.01 0.26 -0.82 -0.55 8.60 7.49 1tviA17 GLU 98 HA 0.04 0.02 0.33 -0.75 4.29 3.92 1tviA17 GLU 98 HB2 -0.05 0.30 0.17 -0.04 2.09 2.47 1tviA17 GLU 98 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.94 1tviA17 GLU 98 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 1tviA17 GLU 98 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 1tviA17 VAL 99 H 0.00 0.45 -0.23 -0.55 8.24 7.91 1tviA17 VAL 99 HA -0.03 0.04 0.36 -0.75 4.13 3.74 1tviA17 VAL 99 HB -0.02 -0.04 0.03 -0.04 2.12 2.04 1tviA17 VAL 99 HG13 -0.04 0.02 0.06 -0.04 0.97 0.97 1tviA17 VAL 99 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.86 1tviA17 VAL 100 H 0.03 0.26 -0.64 -0.55 8.24 7.33 1tviA17 VAL 100 HA 0.01 0.06 0.44 -0.75 4.13 3.89 1tviA17 VAL 100 HB -0.01 0.20 0.20 -0.04 2.12 2.47 1tviA17 VAL 100 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 1tviA17 VAL 100 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 1tviA17 ILE 101 H 0.02 0.71 0.08 -0.55 8.25 8.51 1tviA17 ILE 101 HA -0.08 -0.03 0.44 -0.75 4.18 3.76 1tviA17 ILE 101 HB -0.07 -0.06 0.09 -0.04 1.89 1.81 1tviA17 ILE 101 HG12 0.06 0.04 0.08 -0.04 1.49 1.64 1tviA17 ILE 101 HG13 0.07 0.21 -0.08 -0.04 1.21 1.37 1tviA17 ILE 101 HG23 0.04 0.02 -0.05 -0.04 0.93 0.89 1tviA17 ILE 101 HD13 0.18 -0.05 0.02 -0.04 0.88 0.99 1tviA17 HIS 102 H 0.13 0.26 -0.84 -0.55 8.41 7.41 1tviA17 HIS 102 HA 0.02 0.02 0.27 -0.75 4.63 4.18 1tviA17 HIS 102 HB2 0.03 0.06 0.13 -0.04 3.26 3.43 1tviA17 HIS 102 HB3 0.04 0.11 -0.02 -0.04 3.20 3.29 1tviA17 HIS 102 HD2 0.08 0.00 -0.07 -0.04 6.97 6.94 1tviA17 HIS 102 HE1 0.26 0.01 -0.05 -0.04 7.75 7.93 1tviA17 GLY 103 H 0.05 0.42 -0.36 -0.55 8.43 7.99 1tviA17 GLY 103 HA2 0.02 0.07 0.50 -0.51 4.01 4.09 1tviA17 GLY 103 HA3 -0.00 0.04 0.24 -0.51 4.01 3.78 1tviA17 ILE 104 H -0.08 0.24 -0.05 -0.55 8.25 7.81 1tviA17 ILE 104 HA -0.11 0.03 0.36 -0.75 4.18 3.70 1tviA17 ILE 104 HB -0.17 -0.03 0.15 -0.04 1.89 1.80 1tviA17 ILE 104 HG12 -0.07 -0.01 -0.04 -0.04 1.49 1.33 1tviA17 ILE 104 HG13 -0.07 0.00 0.01 -0.04 1.21 1.11 1tviA17 ILE 104 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.57 1tviA17 ILE 104 HD13 -0.06 0.01 -0.07 -0.04 0.88 0.72 1tviA17 LEU 105 H -0.33 0.96 0.05 -0.55 8.37 8.50 1tviA17 LEU 105 HA -0.85 0.02 0.29 -0.75 4.35 3.06 1tviA17 LEU 105 HB2 -0.31 -0.01 -0.05 -0.04 1.64 1.23 1tviA17 LEU 105 HB3 -0.46 0.02 0.05 -0.04 1.64 1.21 1tviA17 LEU 105 HG -0.12 0.11 -0.07 -0.04 1.64 1.52 1tviA17 LEU 105 HD13 0.14 -0.02 -0.36 -0.04 0.93 0.65 1tviA17 LEU 105 HD23 0.04 -0.05 -0.22 -0.04 0.89 0.62 1tviA17 HIS 106 H -0.13 0.23 -0.71 -0.55 8.41 7.26 1tviA17 HIS 106 HA -0.74 0.01 0.26 -0.75 4.63 3.41 1tviA17 HIS 106 HB2 -0.38 0.33 0.25 -0.04 3.26 3.41 1tviA17 HIS 106 HB3 -0.35 -0.01 0.18 -0.04 3.20 2.98 1tviA17 HIS 106 HD2 -2.61 -0.04 -0.01 -0.04 6.97 4.26 1tviA17 HIS 106 HE1 -0.10 -0.26 0.07 -0.04 7.75 7.41 1tviA17 LEU 107 H -0.16 0.41 -0.05 -0.55 8.37 8.02 1tviA17 LEU 107 HA -0.20 0.03 0.25 -0.75 4.35 3.68 1tviA17 LEU 107 HB2 -0.15 -0.31 0.07 -0.04 1.64 1.20 1tviA17 LEU 107 HB3 -0.11 0.06 0.09 -0.04 1.64 1.64 1tviA17 LEU 107 HG -0.08 0.11 0.08 -0.04 1.64 1.71 1tviA17 LEU 107 HD13 -0.06 -0.04 0.03 -0.04 0.93 0.82 1tviA17 LEU 107 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 1tviA17 ALA 108 H -0.12 0.25 -0.74 -0.55 8.40 7.24 1tviA17 ALA 108 HA 0.01 -0.00 0.39 -0.75 4.34 3.98 1tviA17 ALA 108 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1tviA17 GLY 109 H 0.01 0.38 -0.59 -0.55 8.43 7.68 1tviA17 GLY 109 HA2 0.06 -0.07 0.31 -0.51 4.01 3.80 1tviA17 GLY 109 HA3 0.10 0.11 0.78 -0.51 4.01 4.49 1tviA17 TYR 110 H 0.17 0.12 0.15 -0.55 8.29 8.18 1tviA17 TYR 110 HA -0.02 0.17 0.89 -0.75 4.56 4.85 1tviA17 TYR 110 HB2 0.02 0.06 0.01 -0.04 3.06 3.11 1tviA17 TYR 110 HB3 -0.01 -0.04 -0.05 -0.04 2.98 2.84 1tviA17 TYR 110 HD2 -0.10 0.18 -0.13 -0.04 7.15 7.05 1tviA17 TYR 110 HE2 -1.16 -0.01 -0.06 -0.04 6.85 5.57 1tviA17 ASP 111 H -0.12 0.22 0.18 -0.55 8.40 8.14 1tviA17 ASP 111 HA 0.08 0.11 0.23 -0.75 4.63 4.29 1tviA17 ASP 111 HB2 0.08 -0.16 0.15 -0.04 2.71 2.74 1tviA17 ASP 111 HB3 0.07 0.22 0.41 -0.04 2.70 3.35 1tviA17 HIS 112 H 0.07 0.26 0.08 -0.55 8.41 8.28 1tviA17 HIS 112 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1tviA17 HIS 112 HB2 -0.00 -0.00 -0.30 -0.04 3.26 2.91 1tviA17 HIS 112 HB3 0.00 -0.11 0.55 -0.04 3.20 3.60 1tviA17 HIS 112 HD2 0.02 0.11 0.07 -0.04 6.97 7.12 1tviA17 HIS 112 HE1 0.01 0.12 -0.00 -0.04 7.75 7.83 1tviA17 GLU 113 H 0.15 0.28 -0.05 -0.55 8.60 8.44 1tviA17 GLU 113 HA 0.08 0.11 0.28 -0.75 4.29 4.01 1tviA17 GLU 113 HB2 0.07 -0.03 -0.39 -0.04 2.09 1.70 1tviA17 GLU 113 HB3 0.07 -0.11 -0.02 -0.04 1.99 1.89 1tviA17 GLU 113 HG2 0.04 -0.02 0.11 -0.04 2.34 2.42 1tviA17 GLU 113 HG3 0.01 0.14 0.28 -0.04 2.34 2.72 1tviA17 PHE 114 H 0.17 0.05 0.22 -0.55 8.34 8.23 1tviA17 PHE 114 HA -0.09 -0.01 0.34 -0.75 4.62 4.11 1tviA17 PHE 114 HB2 -0.33 -0.07 -0.07 -0.04 3.15 2.63 1tviA17 PHE 114 HB3 -0.04 0.26 -0.02 -0.04 3.06 3.21 1tviA17 PHE 114 HD2 -0.09 -0.01 0.07 -0.04 7.28 7.20 1tviA17 PHE 114 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.33 1tviA17 PHE 114 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1tviA17 GLU 115 H 0.04 -0.01 -0.36 -0.55 8.60 7.72 1tviA17 GLU 115 HA -0.08 0.21 0.81 -0.75 4.29 4.48 1tviA17 GLU 115 HB2 0.02 -0.07 -0.04 -0.04 2.09 1.96 1tviA17 GLU 115 HB3 -0.01 0.06 -0.16 -0.04 1.99 1.84 1tviA17 GLU 115 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 1tviA17 GLU 115 HG3 0.04 0.07 -0.04 -0.04 2.34 2.36 1tviA17 ASP 116 H -0.09 0.18 0.11 -0.55 8.40 8.05 1tviA17 ASP 116 HA -0.10 -0.01 0.29 -0.75 4.63 4.05 1tviA17 ASP 116 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 1tviA17 ASP 116 HB3 -0.07 0.02 0.13 -0.04 2.70 2.74 1tviA17 LYS 117 H -0.04 0.07 0.21 -0.55 8.42 8.10 1tviA17 LYS 117 HA -0.01 0.04 0.44 -0.75 4.32 4.03 1tviA17 LYS 117 HB2 -0.00 0.08 -0.56 -0.04 1.87 1.35 1tviA17 LYS 117 HB3 0.02 -0.06 0.00 -0.04 1.79 1.70 1tviA17 LYS 117 HG2 -0.00 0.05 0.15 -0.04 1.46 1.62 1tviA17 LYS 117 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1tviA17 LYS 117 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1tviA17 LYS 117 HD3 0.01 -0.01 -0.22 -0.04 1.68 1.43 1tviA17 LYS 117 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1tviA17 LYS 117 HE3 0.00 0.03 0.04 -0.04 2.99 3.03 1tviA17 ASN 118 H 0.01 0.48 0.27 -0.55 8.53 8.75 1tviA17 ASN 118 HA 0.02 0.09 0.40 -0.75 4.76 4.51 1tviA17 ASN 118 HB2 0.04 -0.01 -0.29 -0.04 2.88 2.57 1tviA17 ASN 118 HB3 0.03 -0.10 -0.03 -0.04 2.79 2.65 1tviA17 ASN 118 HD21 0.02 -0.18 0.08 -0.04 7.03 6.90 1tviA17 ASN 118 HD22 0.02 0.04 0.06 -0.04 7.74 7.81 1tviA17 SER 119 H 0.01 0.27 0.04 -0.55 8.46 8.23 1tviA17 SER 119 HA -0.23 0.06 0.59 -0.75 4.49 4.16 1tviA17 SER 119 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 1tviA17 SER 119 HB3 -0.10 -0.11 0.13 -0.04 3.93 3.81 1tviA17 LYS 120 H -0.69 0.18 0.15 -0.55 8.42 7.50 1tviA17 LYS 120 HA -0.11 0.21 0.67 -0.75 4.32 4.33 1tviA17 LYS 120 HB2 -0.05 0.06 0.08 -0.04 1.87 1.92 1tviA17 LYS 120 HB3 -0.03 -0.02 0.15 -0.04 1.79 1.85 1tviA17 LYS 120 HG2 0.00 0.04 -0.06 -0.04 1.46 1.41 1tviA17 LYS 120 HG3 -0.06 -0.02 -0.05 -0.04 1.46 1.29 1tviA17 LYS 120 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.55 1tviA17 LYS 120 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.64 1tviA17 LYS 120 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.89 1tviA17 LYS 120 HE3 -0.21 -0.02 0.01 -0.04 2.99 2.73 1tviA17 GLU 121 H -0.54 0.08 0.09 -0.55 8.60 7.68 1tviA17 GLU 121 HA 0.01 0.15 0.39 -0.75 4.29 4.09 1tviA17 GLU 121 HB2 -0.03 -0.09 0.07 -0.04 2.09 2.01 1tviA17 GLU 121 HB3 0.03 0.13 -0.13 -0.04 1.99 1.98 1tviA17 GLU 121 HG2 0.08 -0.01 0.02 -0.04 2.34 2.39 1tviA17 GLU 121 HG3 0.22 0.01 0.01 -0.04 2.34 2.54 1tviA17 MET 122 H -0.15 0.01 -0.20 -0.55 8.47 7.59 1tviA17 MET 122 HA 0.00 0.17 0.30 -0.75 4.52 4.23 1tviA17 MET 122 HB2 -0.07 -0.04 0.10 -0.04 2.15 2.10 1tviA17 MET 122 HB3 0.03 0.03 -0.04 -0.04 2.03 2.01 1tviA17 MET 122 HG2 0.10 0.03 -0.08 -0.04 2.63 2.63 1tviA17 MET 122 HG3 -0.01 0.02 -0.02 -0.04 2.56 2.51 1tviA17 MET 122 HE3 -0.32 -0.02 0.02 -0.04 2.10 1.74 1tviA17 PHE 123 H 0.13 0.20 -0.49 -0.55 8.34 7.64 1tviA17 PHE 123 HA 0.04 0.02 0.32 -0.75 4.62 4.24 1tviA17 PHE 123 HB2 -0.02 0.17 0.22 -0.04 3.15 3.49 1tviA17 PHE 123 HB3 -0.02 0.15 0.19 -0.04 3.06 3.33 1tviA17 PHE 123 HD2 0.02 0.02 -0.28 -0.04 7.28 6.99 1tviA17 PHE 123 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 1tviA17 PHE 123 HZ 0.07 0.01 -0.02 -0.04 7.32 7.34 1tviA17 GLU 124 H 0.20 0.43 -0.30 -0.55 8.60 8.39 1tviA17 GLU 124 HA 0.24 0.06 0.47 -0.75 4.29 4.30 1tviA17 GLU 124 HB2 0.08 0.07 0.22 -0.04 2.09 2.41 1tviA17 GLU 124 HB3 0.07 -0.01 0.01 -0.04 1.99 2.02 1tviA17 GLU 124 HG2 0.16 0.03 0.07 -0.04 2.34 2.56 1tviA17 GLU 124 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 1tviA17 LYS 125 H 0.08 0.70 0.12 -0.55 8.42 8.76 1tviA17 LYS 125 HA -0.03 0.03 0.38 -0.75 4.32 3.94 1tviA17 LYS 125 HB2 0.09 0.07 0.07 -0.04 1.87 2.06 1tviA17 LYS 125 HB3 0.23 0.06 -0.05 -0.04 1.79 1.98 1tviA17 LYS 125 HG2 0.18 0.03 0.00 -0.04 1.46 1.63 1tviA17 LYS 125 HG3 0.01 -0.06 0.03 -0.04 1.46 1.41 1tviA17 LYS 125 HD2 0.10 -0.04 -0.12 -0.04 1.69 1.59 1tviA17 LYS 125 HD3 0.13 0.15 -0.09 -0.04 1.68 1.82 1tviA17 LYS 125 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.89 1tviA17 LYS 125 HE3 0.06 -0.06 -0.07 -0.04 2.99 2.88 1tviA17 GLN 126 H 0.10 0.77 -0.37 -0.55 8.47 8.42 1tviA17 GLN 126 HA 0.31 -0.00 0.41 -0.75 4.36 4.33 1tviA17 GLN 126 HB2 0.10 -0.04 -0.01 -0.04 2.15 2.16 1tviA17 GLN 126 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 1tviA17 GLN 126 HG2 -0.06 0.01 -0.17 -0.04 2.40 2.14 1tviA17 GLN 126 HG3 0.09 -0.12 -0.04 -0.04 2.39 2.28 1tviA17 GLN 126 HE21 0.02 0.01 -0.12 -0.04 6.97 6.84 1tviA17 GLN 126 HE22 0.19 -0.02 -0.10 -0.04 7.69 7.71 1tviA17 LYS 127 H 0.00 0.52 -0.22 -0.55 8.42 8.17 1tviA17 LYS 127 HA 0.02 -0.05 0.51 -0.75 4.32 4.04 1tviA17 LYS 127 HB2 -0.01 0.30 0.29 -0.04 1.87 2.40 1tviA17 LYS 127 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1tviA17 LYS 127 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 1tviA17 LYS 127 HG3 -0.14 0.00 0.03 -0.04 1.46 1.31 1tviA17 LYS 127 HD2 0.08 0.03 0.02 -0.04 1.69 1.78 1tviA17 LYS 127 HD3 0.11 -0.10 0.05 -0.04 1.68 1.70 1tviA17 LYS 127 HE2 0.25 -0.02 -0.03 -0.04 2.99 3.15 1tviA17 LYS 127 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 1tviA17 LYS 128 H -0.05 0.34 -0.57 -0.55 8.42 7.58 1tviA17 LYS 128 HA -0.11 0.05 0.42 -0.75 4.32 3.93 1tviA17 LYS 128 HB2 -0.24 0.03 0.17 -0.04 1.87 1.79 1tviA17 LYS 128 HB3 -0.85 0.05 0.13 -0.04 1.79 1.08 1tviA17 LYS 128 HG2 -0.16 -0.04 0.04 -0.04 1.46 1.27 1tviA17 LYS 128 HG3 -0.16 -0.01 -0.01 -0.04 1.46 1.24 1tviA17 LYS 128 HD2 -0.34 0.04 -0.02 -0.04 1.69 1.34 1tviA17 LYS 128 HD3 -0.42 -0.03 -0.13 -0.04 1.68 1.05 1tviA17 LYS 128 HE2 -0.11 -0.03 -0.04 -0.04 2.99 2.77 1tviA17 LYS 128 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.81 1tviA17 TYR 129 H -0.22 0.40 -0.02 -0.55 8.29 7.90 1tviA17 TYR 129 HA 0.01 0.10 0.51 -0.75 4.56 4.42 1tviA17 TYR 129 HB2 0.02 0.05 0.08 -0.04 3.06 3.17 1tviA17 TYR 129 HB3 0.01 -0.06 0.07 -0.04 2.98 2.96 1tviA17 TYR 129 HD2 0.02 -0.04 0.10 -0.04 7.15 7.19 1tviA17 TYR 129 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.70 1tviA17 VAL 130 H 0.17 0.56 -0.13 -0.55 8.24 8.29 1tviA17 VAL 130 HA 0.14 -0.04 0.38 -0.75 4.13 3.85 1tviA17 VAL 130 HB 0.10 0.23 0.24 -0.04 2.12 2.66 1tviA17 VAL 130 HG13 0.24 -0.00 -0.15 -0.04 0.97 1.02 1tviA17 VAL 130 HG23 0.07 -0.01 -0.01 -0.04 0.95 0.96 1tviA17 GLU 131 H 0.08 0.66 -0.31 -0.55 8.60 8.49 1tviA17 GLU 131 HA 0.10 -0.01 0.36 -0.75 4.29 3.98 1tviA17 GLU 131 HB2 0.00 0.20 0.17 -0.04 2.09 2.43 1tviA17 GLU 131 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.87 1tviA17 GLU 131 HG2 0.10 -0.16 0.04 -0.04 2.34 2.27 1tviA17 GLU 131 HG3 0.03 0.10 0.07 -0.04 2.34 2.51 1tviA17 GLU 132 H 0.04 0.30 -0.36 -0.55 8.60 8.02 1tviA17 GLU 132 HA -0.01 0.09 0.49 -0.75 4.29 4.11 1tviA17 GLU 132 HB2 0.01 0.13 0.24 -0.04 2.09 2.43 1tviA17 GLU 132 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 1tviA17 GLU 132 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1tviA17 GLU 132 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1tviA17 VAL 133 H 0.08 0.94 0.03 -0.55 8.24 8.74 1tviA17 VAL 133 HA -0.05 0.07 0.52 -0.75 4.13 3.92 1tviA17 VAL 133 HB 0.06 0.03 0.15 -0.04 2.12 2.31 1tviA17 VAL 133 HG13 -0.15 -0.03 -0.07 -0.04 0.97 0.68 1tviA17 VAL 133 HG23 0.02 -0.05 -0.08 -0.04 0.95 0.80 1tviA17 TRP 134 H 0.24 1.00 0.16 -0.55 7.97 8.83 1tviA17 TRP 134 HA 0.02 -0.10 0.38 -0.75 4.62 4.17 1tviA17 TRP 134 HB2 0.06 -0.08 0.14 -0.04 3.23 3.31 1tviA17 TRP 134 HB3 0.03 0.18 0.05 -0.04 3.23 3.45 1tviA17 TRP 134 HD1 0.24 -0.19 0.06 -0.04 7.22 7.29 1tviA17 TRP 134 HE1 0.11 0.17 -0.24 -0.04 10.20 10.19 1tviA17 TRP 134 HE3 0.03 0.04 -0.10 -0.04 7.59 7.53 1tviA17 TRP 134 HZ2 0.04 0.03 0.00 -0.04 7.44 7.48 1tviA17 TRP 134 HZ3 0.04 0.02 -0.03 -0.04 7.13 7.12 1tviA17 TRP 134 HH2 0.05 0.02 0.02 -0.04 7.19 7.24 1tviA17 GLY 135 H 0.06 0.13 -1.25 -0.55 8.43 6.83 1tviA17 GLY 135 HA2 -0.12 -0.00 0.30 -0.51 4.01 3.67 1tviA17 GLY 135 HA3 -0.04 0.16 0.24 -0.51 4.01 3.85 1tviA17 GLU 136 H -0.01 0.50 -0.52 -0.55 8.60 8.02 1tviA17 GLU 136 HA -0.01 0.15 0.62 -0.75 4.29 4.29 1tviA17 GLU 136 HB2 -0.15 0.08 0.14 -0.04 2.09 2.12 1tviA17 GLU 136 HB3 -0.33 -0.08 0.09 -0.04 1.99 1.63 1tviA17 GLU 136 HG2 -0.09 -0.02 -0.08 -0.04 2.34 2.11 1tviA17 GLU 136 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 1tviA17 TRP 137 H 0.18 0.13 0.04 -0.55 7.97 7.78 1tviA17 TRP 137 HA 0.10 0.08 0.41 -0.75 4.62 4.45 1tviA17 TRP 137 HB2 0.33 -0.02 0.07 -0.04 3.23 3.58 1tviA17 TRP 137 HB3 0.18 0.03 0.01 -0.04 3.23 3.41 1tviA17 TRP 137 HD1 0.03 0.07 -0.09 -0.04 7.22 7.20 1tviA17 TRP 137 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 1tviA17 TRP 137 HE3 -0.18 -0.03 -0.23 -0.04 7.59 7.11 1tviA17 TRP 137 HZ2 -0.05 0.24 0.04 -0.04 7.44 7.63 1tviA17 TRP 137 HZ3 -0.22 0.05 0.08 -0.04 7.13 6.99 1tviA17 TRP 137 HH2 -0.12 -0.07 -0.11 -0.04 7.19 6.85 1tviA17 ARG 138 H 0.20 0.65 -0.39 -0.55 8.46 8.36 1tviA17 ARG 138 HA -0.14 -0.04 0.20 -0.75 4.34 3.60 1tviA17 ARG 138 HB2 -0.55 0.01 -0.12 -0.04 1.90 1.20 1tviA17 ARG 138 HB3 -0.15 0.20 -0.07 -0.04 1.80 1.75 1tviA17 ARG 138 HG2 -0.19 0.02 -0.17 -0.04 1.67 1.28 1tviA17 ARG 138 HG3 -0.31 -0.05 0.01 -0.04 1.67 1.27 1tviA17 ARG 138 HD2 -0.80 -0.07 -0.06 -0.04 3.22 2.25 1tviA17 ARG 138 HD3 -0.42 0.04 -0.07 -0.04 3.22 2.72 1tviA17 SER 139 H 0.08 0.37 -0.64 -0.55 8.46 7.72 1tviA17 SER 139 HA 0.01 0.01 0.33 -0.75 4.49 4.09 1tviA17 SER 139 HB2 0.05 0.19 0.12 -0.04 3.95 4.27 1tviA17 SER 139 HB3 0.07 -0.04 -0.05 -0.04 3.93 3.87 1tviA17 ASN 140 H 0.17 0.74 -0.70 -0.55 8.53 8.19 1tviA17 ASN 140 HA 0.07 0.20 0.95 -0.75 4.76 5.22 1tviA17 ASN 140 HB2 0.11 -0.06 0.07 -0.04 2.88 2.95 1tviA17 ASN 140 HB3 0.06 -0.14 -0.29 -0.04 2.79 2.38 1tviA17 ASN 140 HD21 0.09 -0.03 -0.16 -0.04 7.03 6.89 1tviA17 ASN 140 HD22 0.06 -0.03 -0.19 -0.04 7.74 7.53 1tviA17 PRO 141 HA 0.16 0.08 0.48 -0.51 4.44 4.66 1tviA17 PRO 141 HB2 0.06 -0.05 0.07 -0.04 2.28 2.31 1tviA17 PRO 141 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 1tviA17 PRO 141 HG2 0.04 -0.03 0.06 -0.04 2.03 2.05 1tviA17 PRO 141 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1tviA17 PRO 141 HD2 0.05 0.13 0.29 -0.04 3.68 4.11 1tviA17 PRO 141 HD3 0.05 0.28 -0.08 -0.04 3.65 3.86 1tviA17 SER 142 H 0.11 0.12 0.13 -0.55 8.46 8.28 1tviA17 SER 142 HA 0.06 0.04 0.40 -0.75 4.49 4.23 1tviA17 SER 142 HB2 0.04 0.02 0.00 -0.04 3.95 3.97 1tviA17 SER 142 HB3 0.04 0.21 -0.10 -0.04 3.93 4.03 1tviA17 GLU 143 H 0.02 0.16 0.33 -0.55 8.60 8.56 1tviA17 GLU 143 HA -0.05 0.09 0.53 -0.75 4.29 4.10 1tviA17 GLU 143 HB2 0.01 -0.03 -0.16 -0.04 2.09 1.87 1tviA17 GLU 143 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 1tviA17 GLU 143 HG2 -0.03 -0.06 0.15 -0.04 2.34 2.36 1tviA17 GLU 143 HG3 0.02 0.12 0.05 -0.04 2.34 2.48 1tviA17 ASP 144 H 0.01 0.77 0.25 -0.55 8.40 8.88 1tviA17 ASP 144 HA -0.01 0.06 0.32 -0.75 4.63 4.25 1tviA17 ASP 144 HB2 -0.00 0.08 -0.38 -0.04 2.71 2.37 1tviA17 ASP 144 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.63 1tviA17 SER 145 H 0.02 0.01 0.09 -0.55 8.46 8.03 1tviA17 SER 145 HA 0.02 0.07 0.34 -0.75 4.49 4.17 1tviA17 SER 145 HB2 0.04 0.02 -0.29 -0.04 3.95 3.69 1tviA17 SER 145 HB3 0.04 -0.00 0.21 -0.04 3.93 4.14 1tviA17 ASP 146 H 0.02 0.07 0.15 -0.55 8.40 8.09 1tviA17 ASP 146 HA 0.02 0.26 0.78 -0.75 4.63 4.94 1tviA17 ASP 146 HB2 0.01 0.00 0.02 -0.04 2.71 2.71 1tviA17 ASP 146 HB3 0.01 -0.05 0.07 -0.04 2.70 2.70 1tviA17 PRO 147 HA 0.01 0.13 0.52 -0.51 4.44 4.60 1tviA17 PRO 147 HB2 0.01 0.07 -0.00 -0.04 2.28 2.31 1tviA17 PRO 147 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1tviA17 PRO 147 HG2 0.01 0.11 0.04 -0.04 2.03 2.15 1tviA17 PRO 147 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1tviA17 PRO 147 HD2 0.01 -0.00 0.12 -0.04 3.68 3.77 1tviA17 PRO 147 HD3 0.02 0.23 0.25 -0.04 3.65 4.10 1tviA17 GLY 148 H 0.01 0.04 -0.22 -0.55 8.43 7.72 1tviA17 GLY 148 HA2 0.01 -0.08 0.26 -0.51 4.01 3.69 1tviA17 GLY 148 HA3 0.01 0.19 0.71 -0.51 4.01 4.41 1tviA17 LYS 149 H 0.01 0.04 0.04 -0.55 8.42 7.96 1tviA17 LYS 149 HA 0.01 -0.04 0.40 -0.75 4.32 3.94 1tviA17 LYS 149 HB2 0.01 -0.02 -0.38 -0.04 1.87 1.43 1tviA17 LYS 149 HB3 0.01 0.09 0.08 -0.04 1.79 1.93 1tviA17 LYS 149 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 1tviA17 LYS 149 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 1tviA17 LYS 149 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 1tviA17 LYS 149 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1tviA17 LYS 149 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1tviA17 LYS 149 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1tviA17 ARG 150 H 0.01 0.27 0.04 -0.55 8.46 8.24 1tviA17 ARG 150 HA 0.01 0.17 0.22 -0.75 4.34 3.99 1tviA17 ARG 150 HB2 0.01 0.02 -0.53 -0.04 1.90 1.36 1tviA17 ARG 150 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1tviA17 ARG 150 HG2 0.01 0.06 0.13 -0.04 1.67 1.82 1tviA17 ARG 150 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 1tviA17 ARG 150 HD2 0.01 -0.05 0.03 -0.04 3.22 3.18 1tviA17 ARG 150 HD3 0.01 0.00 0.03 -0.04 3.22 3.23