============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 4 1.040 -17.559 -3.414 -29.084 -99.200 -91.000 TRP6 4 1.020 -16.316 -2.707 -27.193 -99.200 -91.000 PHE 24 1.000 -24.955 15.285 -10.479 -99.200 -91.000 PHE 29 1.000 -19.202 6.001 -22.391 -99.200 -91.000 HIS 31 0.900 -15.466 5.530 -33.147 -99.200 -91.000 PHE 51 1.000 -2.478 24.806 -6.793 -99.200 -91.000 HIS 55 0.900 -8.172 16.129 -8.618 -99.200 -91.000 TYR 72 0.840 -23.102 -4.473 -19.457 -99.200 -91.000 HIS 90 0.900 -2.211 11.688 -13.129 -99.200 -91.000 HIS 107 0.900 -5.949 -11.730 -20.988 -99.200 -91.000 HIS 112 0.900 -7.161 -11.648 -15.993 -99.200 -91.000 TRP 115 1.040 -11.215 -3.395 -20.321 -99.200 -91.000 TRP6 115 1.020 -11.872 -3.471 -22.595 -99.200 -91.000 PHE 120 1.000 -4.495 10.239 -26.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh5B1 SER 0 HA -0.04 -0.09 0.19 -0.75 4.49 3.79 1vh5B1 SER 0 HB2 -0.05 -0.03 0.02 -0.04 3.95 3.84 1vh5B1 SER 0 HB3 -0.09 -0.00 -0.07 -0.04 3.93 3.73 1vh5B1 LEU 1 H -0.06 0.07 0.07 -0.55 8.37 7.91 1vh5B1 LEU 1 HA -0.15 0.18 0.71 -0.75 4.35 4.34 1vh5B1 LEU 1 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 1vh5B1 LEU 1 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.76 1vh5B1 LEU 1 HG 0.01 0.14 -0.14 -0.04 1.64 1.61 1vh5B1 LEU 1 HD13 0.15 0.01 0.10 -0.04 0.93 1.15 1vh5B1 LEU 1 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1vh5B1 ILE 2 H -0.59 0.60 0.41 -0.55 8.25 8.12 1vh5B1 ILE 2 HA -0.22 0.13 0.67 -0.75 4.18 4.01 1vh5B1 ILE 2 HB -0.32 -0.05 0.06 -0.04 1.89 1.55 1vh5B1 ILE 2 HG12 -1.24 0.23 0.28 -0.04 1.49 0.71 1vh5B1 ILE 2 HG13 -1.59 0.01 -0.21 -0.04 1.21 -0.62 1vh5B1 ILE 2 HG23 -0.28 0.04 -0.03 -0.04 0.93 0.62 1vh5B1 ILE 2 HD13 -0.51 -0.02 -0.08 -0.04 0.88 0.23 1vh5B1 TRP 3 H -0.46 0.02 0.03 -0.55 7.97 7.01 1vh5B1 TRP 3 HA 0.02 0.12 0.32 -0.75 4.62 4.33 1vh5B1 TRP 3 HB2 -0.01 -0.05 0.04 -0.04 3.23 3.16 1vh5B1 TRP 3 HB3 -0.02 0.10 0.15 -0.04 3.23 3.42 1vh5B1 TRP 3 HD1 -0.01 -0.07 0.07 -0.04 7.22 7.17 1vh5B1 TRP 3 HE1 -0.00 0.56 0.09 -0.04 10.20 10.82 1vh5B1 TRP 3 HE3 0.05 0.10 -0.29 -0.04 7.59 7.40 1vh5B1 TRP 3 HZ2 0.05 0.04 -0.33 -0.04 7.44 7.16 1vh5B1 TRP 3 HZ3 0.02 0.09 -0.09 -0.04 7.13 7.11 1vh5B1 TRP 3 HH2 0.02 -0.07 -0.24 -0.04 7.19 6.86 1vh5B1 LYS 4 H 0.20 0.75 0.49 -0.55 8.42 9.31 1vh5B1 LYS 4 HA 0.06 0.08 0.80 -0.75 4.32 4.51 1vh5B1 LYS 4 HB2 0.03 0.16 -0.17 -0.04 1.87 1.84 1vh5B1 LYS 4 HB3 0.01 -0.14 -0.02 -0.04 1.79 1.60 1vh5B1 LYS 4 HG2 0.02 -0.03 -0.12 -0.04 1.46 1.28 1vh5B1 LYS 4 HG3 0.04 0.14 -0.17 -0.04 1.46 1.43 1vh5B1 LYS 4 HD2 0.01 0.12 -0.24 -0.04 1.69 1.54 1vh5B1 LYS 4 HD3 0.00 -0.14 -0.11 -0.04 1.68 1.39 1vh5B1 LYS 4 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1vh5B1 LYS 4 HE3 -0.01 0.11 -0.01 -0.04 2.99 3.04 1vh5B1 ARG 5 H 0.08 0.27 0.24 -0.55 8.46 8.50 1vh5B1 ARG 5 HA -0.03 0.11 0.86 -0.75 4.34 4.53 1vh5B1 ARG 5 HB2 -0.15 -0.06 -0.01 -0.04 1.90 1.65 1vh5B1 ARG 5 HB3 -0.10 -0.02 0.04 -0.04 1.80 1.67 1vh5B1 ARG 5 HG2 -0.14 -0.06 0.01 -0.04 1.67 1.44 1vh5B1 ARG 5 HG3 -0.18 0.22 -0.16 -0.04 1.67 1.51 1vh5B1 ARG 5 HD2 -0.82 -0.10 -0.18 -0.04 3.22 2.08 1vh5B1 ARG 5 HD3 -0.36 -0.09 -0.07 -0.04 3.22 2.66 1vh5B1 LYS 6 H -0.03 0.15 0.14 -0.55 8.42 8.12 1vh5B1 LYS 6 HA -0.05 0.15 0.78 -0.75 4.32 4.44 1vh5B1 LYS 6 HB2 -0.02 0.00 0.12 -0.04 1.87 1.93 1vh5B1 LYS 6 HB3 -0.03 -0.04 -0.04 -0.04 1.79 1.64 1vh5B1 LYS 6 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1vh5B1 LYS 6 HG3 0.01 0.05 -0.10 -0.04 1.46 1.38 1vh5B1 LYS 6 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1vh5B1 LYS 6 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1vh5B1 LYS 6 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1vh5B1 LYS 6 HE3 0.01 0.03 -0.04 -0.04 2.99 2.96 1vh5B1 ILE 7 H -0.13 0.31 0.17 -0.55 8.25 8.05 1vh5B1 ILE 7 HA -0.08 0.05 0.43 -0.75 4.18 3.83 1vh5B1 ILE 7 HB -0.12 0.13 -0.28 -0.04 1.89 1.58 1vh5B1 ILE 7 HG12 -0.16 -0.01 -0.11 -0.04 1.49 1.18 1vh5B1 ILE 7 HG13 -0.11 -0.13 0.08 -0.04 1.21 1.00 1vh5B1 ILE 7 HG23 -0.29 0.00 -0.19 -0.04 0.93 0.41 1vh5B1 ILE 7 HD13 -0.04 0.03 0.01 -0.04 0.88 0.84 1vh5B1 THR 8 H -0.08 0.11 0.13 -0.55 8.28 7.89 1vh5B1 THR 8 HA -0.08 0.26 0.88 -0.75 4.39 4.69 1vh5B1 THR 8 HB -0.05 -0.02 0.16 -0.04 4.32 4.38 1vh5B1 THR 8 HG23 -0.04 0.05 0.01 -0.04 1.22 1.20 1vh5B1 LEU 9 H -0.07 0.23 0.14 -0.55 8.37 8.13 1vh5B1 LEU 9 HA -0.09 0.11 0.44 -0.75 4.35 4.05 1vh5B1 LEU 9 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.64 1vh5B1 LEU 9 HB3 0.01 0.13 -0.06 -0.04 1.64 1.68 1vh5B1 LEU 9 HG -0.06 -0.02 0.00 -0.04 1.64 1.53 1vh5B1 LEU 9 HD13 0.02 0.03 -0.11 -0.04 0.93 0.82 1vh5B1 LEU 9 HD23 0.01 0.01 -0.31 -0.04 0.89 0.56 1vh5B1 GLU 10 H -0.04 0.07 -0.16 -0.55 8.60 7.93 1vh5B1 GLU 10 HA -0.02 0.14 0.41 -0.75 4.29 4.07 1vh5B1 GLU 10 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 1vh5B1 GLU 10 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 1vh5B1 GLU 10 HG2 -0.03 0.02 -0.30 -0.04 2.34 2.00 1vh5B1 GLU 10 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 1vh5B1 ALA 11 H -0.06 -0.00 -0.26 -0.55 8.40 7.54 1vh5B1 ALA 11 HA -0.05 0.09 0.39 -0.75 4.34 4.02 1vh5B1 ALA 11 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1vh5B1 LEU 12 H -0.14 0.47 -0.14 -0.55 8.37 8.02 1vh5B1 LEU 12 HA -0.25 0.06 0.44 -0.75 4.35 3.86 1vh5B1 LEU 12 HB2 -0.24 0.04 0.13 -0.04 1.64 1.53 1vh5B1 LEU 12 HB3 -0.79 -0.03 -0.05 -0.04 1.64 0.72 1vh5B1 LEU 12 HG -0.28 0.12 -0.11 -0.04 1.64 1.34 1vh5B1 LEU 12 HD13 -0.52 -0.01 -0.12 -0.04 0.93 0.23 1vh5B1 LEU 12 HD23 -0.37 0.00 -0.08 -0.04 0.89 0.40 1vh5B1 ASN 13 H -0.03 0.64 -0.12 -0.55 8.53 8.47 1vh5B1 ASN 13 HA 0.12 0.01 0.47 -0.75 4.76 4.62 1vh5B1 ASN 13 HB2 0.02 0.09 0.17 -0.04 2.88 3.12 1vh5B1 ASN 13 HB3 0.03 -0.02 0.08 -0.04 2.79 2.84 1vh5B1 ASN 13 HD21 0.10 0.39 0.13 -0.04 7.03 7.61 1vh5B1 ASN 13 HD22 0.04 -0.04 -0.03 -0.04 7.74 7.67 1vh5B1 ALA 14 H -0.04 0.37 -0.31 -0.55 8.40 7.88 1vh5B1 ALA 14 HA -0.02 0.00 0.38 -0.75 4.34 3.94 1vh5B1 ALA 14 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 1vh5B1 MET 15 H -0.05 0.41 -0.37 -0.55 8.47 7.91 1vh5B1 MET 15 HA -0.05 0.03 0.27 -0.75 4.52 4.01 1vh5B1 MET 15 HB2 -0.05 0.12 0.09 -0.04 2.15 2.26 1vh5B1 MET 15 HB3 -0.07 -0.07 0.01 -0.04 2.03 1.86 1vh5B1 MET 15 HG2 -0.11 -0.05 0.04 -0.04 2.63 2.46 1vh5B1 MET 15 HG3 -0.11 0.21 0.15 -0.04 2.56 2.77 1vh5B1 MET 15 HE3 -0.18 -0.01 -0.02 -0.04 2.10 1.85 1vh5B1 GLY 16 H 0.01 0.34 -0.39 -0.55 8.43 7.84 1vh5B1 GLY 16 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 1vh5B1 GLY 16 HA3 0.04 0.01 0.22 -0.51 4.01 3.76 1vh5B1 GLU 17 H -0.02 0.47 -0.34 -0.55 8.60 8.16 1vh5B1 GLU 17 HA -0.08 -0.07 0.37 -0.75 4.29 3.77 1vh5B1 GLU 17 HB2 -0.03 0.12 0.16 -0.04 2.09 2.30 1vh5B1 GLU 17 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 1vh5B1 GLU 17 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.24 1vh5B1 GLU 17 HG3 -0.03 0.13 0.14 -0.04 2.34 2.54 1vh5B1 GLY 18 H -0.17 0.10 0.24 -0.55 8.43 8.05 1vh5B1 GLY 18 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1vh5B1 GLY 18 HA3 0.02 0.11 0.45 -0.51 4.01 4.07 1vh5B1 ASN 19 H 0.07 0.39 -0.12 -0.55 8.53 8.32 1vh5B1 ASN 19 HA 0.20 0.21 0.69 -0.75 4.76 5.10 1vh5B1 ASN 19 HB2 0.06 -0.17 0.19 -0.04 2.88 2.92 1vh5B1 ASN 19 HB3 0.06 0.15 -0.09 -0.04 2.79 2.87 1vh5B1 ASN 19 HD21 0.01 0.46 0.11 -0.04 7.03 7.56 1vh5B1 ASN 19 HD22 0.02 0.05 -0.21 -0.04 7.74 7.56 1vh5B1 MET 20 H 0.07 0.20 0.14 -0.55 8.47 8.33 1vh5B1 MET 20 HA 0.12 0.08 0.30 -0.75 4.52 4.27 1vh5B1 MET 20 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 1vh5B1 MET 20 HB3 0.03 -0.00 0.08 -0.04 2.03 2.10 1vh5B1 MET 20 HG2 0.02 0.01 -0.22 -0.04 2.63 2.40 1vh5B1 MET 20 HG3 0.01 0.02 0.02 -0.04 2.56 2.56 1vh5B1 MET 20 HE3 -0.04 0.01 -0.03 -0.04 2.10 1.99 1vh5B1 VAL 21 H 0.06 0.10 -0.15 -0.55 8.24 7.70 1vh5B1 VAL 21 HA 0.02 0.06 0.43 -0.75 4.13 3.88 1vh5B1 VAL 21 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 1vh5B1 VAL 21 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 1vh5B1 VAL 21 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 1vh5B1 GLY 22 H 0.04 0.33 -0.07 -0.55 8.43 8.17 1vh5B1 GLY 22 HA2 -0.03 0.08 0.42 -0.51 4.01 3.96 1vh5B1 GLY 22 HA3 -0.08 0.05 0.26 -0.51 4.01 3.73 1vh5B1 PHE 23 H 0.19 0.51 -0.09 -0.55 8.34 8.39 1vh5B1 PHE 23 HA -0.01 0.02 0.37 -0.75 4.62 4.25 1vh5B1 PHE 23 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 1vh5B1 PHE 23 HB3 -0.02 -0.02 -0.02 -0.04 3.06 2.97 1vh5B1 PHE 23 HD2 -0.01 0.07 -0.15 -0.04 7.28 7.15 1vh5B1 PHE 23 HE2 -0.01 0.06 -0.12 -0.04 7.38 7.27 1vh5B1 PHE 23 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 1vh5B1 LEU 24 H 0.09 0.46 -0.29 -0.55 8.37 8.08 1vh5B1 LEU 24 HA 0.05 0.10 0.73 -0.75 4.35 4.48 1vh5B1 LEU 24 HB2 0.01 0.02 0.06 -0.04 1.64 1.70 1vh5B1 LEU 24 HB3 0.01 -0.05 0.10 -0.04 1.64 1.65 1vh5B1 LEU 24 HG 0.04 0.11 -0.01 -0.04 1.64 1.74 1vh5B1 LEU 24 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.80 1vh5B1 LEU 24 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 1vh5B1 ASP 25 H 0.00 0.44 -0.52 -0.55 8.40 7.78 1vh5B1 ASP 25 HA -0.02 0.07 0.30 -0.75 4.63 4.22 1vh5B1 ASP 25 HB2 -0.01 -0.01 -0.08 -0.04 2.71 2.57 1vh5B1 ASP 25 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1vh5B1 ILE 26 H -0.02 0.38 -0.17 -0.55 8.25 7.89 1vh5B1 ILE 26 HA -0.08 0.34 0.83 -0.75 4.18 4.51 1vh5B1 ILE 26 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 1vh5B1 ILE 26 HG12 -0.07 0.01 -0.08 -0.04 1.49 1.31 1vh5B1 ILE 26 HG13 -0.03 0.06 -0.12 -0.04 1.21 1.07 1vh5B1 ILE 26 HG23 -0.27 -0.03 -0.23 -0.04 0.93 0.37 1vh5B1 ILE 26 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 1vh5B1 ARG 27 H -0.13 0.59 0.28 -0.55 8.46 8.64 1vh5B1 ARG 27 HA -0.01 0.11 0.86 -0.75 4.34 4.54 1vh5B1 ARG 27 HB2 -0.02 0.07 -0.18 -0.04 1.90 1.73 1vh5B1 ARG 27 HB3 -0.04 -0.05 0.08 -0.04 1.80 1.76 1vh5B1 ARG 27 HG2 0.02 0.06 -0.38 -0.04 1.67 1.33 1vh5B1 ARG 27 HG3 0.02 -0.00 -0.03 -0.04 1.67 1.62 1vh5B1 ARG 27 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 1vh5B1 ARG 27 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1vh5B1 PHE 28 H 0.19 0.16 0.09 -0.55 8.34 8.23 1vh5B1 PHE 28 HA -0.01 0.12 0.87 -0.75 4.62 4.85 1vh5B1 PHE 28 HB2 -0.05 -0.02 0.11 -0.04 3.15 3.15 1vh5B1 PHE 28 HB3 -0.05 -0.00 0.01 -0.04 3.06 2.98 1vh5B1 PHE 28 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.09 1vh5B1 PHE 28 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 1vh5B1 PHE 28 HZ -0.07 0.12 -0.23 -0.04 7.32 7.11 1vh5B1 GLU 29 H 0.12 0.63 0.45 -0.55 8.60 9.25 1vh5B1 GLU 29 HA 0.07 0.18 0.93 -0.75 4.29 4.72 1vh5B1 GLU 29 HB2 0.06 -0.00 -0.05 -0.04 2.09 2.05 1vh5B1 GLU 29 HB3 0.06 -0.02 -0.00 -0.04 1.99 1.98 1vh5B1 GLU 29 HG2 0.03 0.05 -0.21 -0.04 2.34 2.17 1vh5B1 GLU 29 HG3 0.00 0.16 -0.30 -0.04 2.34 2.16 1vh5B1 HIS 30 H 0.16 0.30 0.28 -0.55 8.41 8.61 1vh5B1 HIS 30 HA 0.04 0.14 0.75 -0.75 4.63 4.81 1vh5B1 HIS 30 HB2 0.04 0.10 -0.24 -0.04 3.26 3.12 1vh5B1 HIS 30 HB3 0.06 -0.07 0.01 -0.04 3.20 3.16 1vh5B1 HIS 30 HD2 0.04 0.04 0.03 -0.04 6.97 7.03 1vh5B1 HIS 30 HE1 0.08 -0.07 -0.08 -0.04 7.75 7.63 1vh5B1 ILE 31 H -0.36 0.21 0.10 -0.55 8.25 7.65 1vh5B1 ILE 31 HA -0.07 0.23 1.03 -0.75 4.18 4.62 1vh5B1 ILE 31 HB -0.17 -0.05 0.22 -0.04 1.89 1.84 1vh5B1 ILE 31 HG12 -0.27 0.06 -0.04 -0.04 1.49 1.21 1vh5B1 ILE 31 HG13 -0.13 -0.17 -0.24 -0.04 1.21 0.63 1vh5B1 ILE 31 HG23 -0.31 0.06 0.02 -0.04 0.93 0.66 1vh5B1 ILE 31 HD13 -0.23 -0.01 -0.10 -0.04 0.88 0.51 1vh5B1 GLY 32 H 0.13 0.49 0.15 -0.55 8.43 8.66 1vh5B1 GLY 32 HA2 0.06 0.13 0.73 -0.51 4.01 4.42 1vh5B1 GLY 32 HA3 0.23 -0.04 0.39 -0.51 4.01 4.08 1vh5B1 ASP 33 H 0.12 0.14 0.15 -0.55 8.40 8.27 1vh5B1 ASP 33 HA 0.18 0.10 0.59 -0.75 4.63 4.75 1vh5B1 ASP 33 HB2 0.03 0.00 0.06 -0.04 2.71 2.75 1vh5B1 ASP 33 HB3 -0.04 0.00 -0.33 -0.04 2.70 2.29 1vh5B1 ASP 34 H 0.06 -0.07 -0.12 -0.55 8.40 7.72 1vh5B1 ASP 34 HA -0.48 0.14 0.73 -0.75 4.63 4.26 1vh5B1 ASP 34 HB2 -0.12 -0.03 0.23 -0.04 2.71 2.74 1vh5B1 ASP 34 HB3 -0.16 0.42 0.01 -0.04 2.70 2.93 1vh5B1 THR 35 H 0.31 0.19 -0.06 -0.55 8.28 8.17 1vh5B1 THR 35 HA 0.29 0.45 1.02 -0.75 4.39 5.39 1vh5B1 THR 35 HB 0.22 0.00 0.03 -0.04 4.32 4.53 1vh5B1 THR 35 HG23 0.13 -0.01 -0.21 -0.04 1.22 1.09 1vh5B1 LEU 36 H 0.29 0.58 0.38 -0.55 8.37 9.07 1vh5B1 LEU 36 HA 0.19 0.24 0.98 -0.75 4.35 5.01 1vh5B1 LEU 36 HB2 0.22 0.05 -0.09 -0.04 1.64 1.78 1vh5B1 LEU 36 HB3 0.17 -0.04 0.09 -0.04 1.64 1.81 1vh5B1 LEU 36 HG 0.26 -0.04 -0.17 -0.04 1.64 1.65 1vh5B1 LEU 36 HD13 -0.11 0.05 0.09 -0.04 0.93 0.91 1vh5B1 LEU 36 HD23 -0.16 0.02 -0.09 -0.04 0.89 0.62 1vh5B1 GLU 37 H 0.19 0.55 0.40 -0.55 8.60 9.19 1vh5B1 GLU 37 HA 0.11 0.43 1.23 -0.75 4.29 5.31 1vh5B1 GLU 37 HB2 0.17 -0.14 0.13 -0.04 2.09 2.21 1vh5B1 GLU 37 HB3 0.09 0.08 0.04 -0.04 1.99 2.16 1vh5B1 GLU 37 HG2 0.15 0.04 -0.13 -0.04 2.34 2.37 1vh5B1 GLU 37 HG3 0.25 -0.07 -0.25 -0.04 2.34 2.23 1vh5B1 ALA 38 H -0.02 0.53 0.39 -0.55 8.40 8.76 1vh5B1 ALA 38 HA -0.13 0.16 0.89 -0.75 4.34 4.51 1vh5B1 ALA 38 HB3 -0.66 -0.01 -0.16 -0.04 1.41 0.54 1vh5B1 THR 39 H -0.11 0.64 0.36 -0.55 8.28 8.63 1vh5B1 THR 39 HA -0.03 0.25 1.21 -0.75 4.39 5.06 1vh5B1 THR 39 HB -0.01 0.01 0.09 -0.04 4.32 4.38 1vh5B1 THR 39 HG23 0.00 -0.03 -0.14 -0.04 1.22 1.01 1vh5B1 MET 40 H -0.01 0.48 0.34 -0.55 8.47 8.73 1vh5B1 MET 40 HA -0.03 0.35 0.74 -0.75 4.52 4.82 1vh5B1 MET 40 HB2 -0.05 -0.04 -0.29 -0.04 2.15 1.73 1vh5B1 MET 40 HB3 -0.02 -0.13 -0.06 -0.04 2.03 1.79 1vh5B1 MET 40 HG2 -0.01 0.21 -0.16 -0.04 2.63 2.64 1vh5B1 MET 40 HG3 -0.02 0.18 -0.03 -0.04 2.56 2.65 1vh5B1 MET 40 HE3 0.00 -0.05 -0.29 -0.04 2.10 1.73 1vh5B1 PRO 41 HA 0.00 0.13 0.66 -0.51 4.44 4.73 1vh5B1 PRO 41 HB2 0.00 -0.05 -0.14 -0.04 2.28 2.05 1vh5B1 PRO 41 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1vh5B1 PRO 41 HG2 0.00 -0.08 -0.01 -0.04 2.03 1.90 1vh5B1 PRO 41 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 1vh5B1 PRO 41 HD2 -0.01 0.28 0.21 -0.04 3.68 4.11 1vh5B1 PRO 41 HD3 -0.01 0.29 0.20 -0.04 3.65 4.09 1vh5B1 VAL 42 H 0.01 0.82 0.18 -0.55 8.24 8.70 1vh5B1 VAL 42 HA 0.01 0.07 0.61 -0.75 4.13 4.07 1vh5B1 VAL 42 HB 0.01 -0.08 -0.20 -0.04 2.12 1.81 1vh5B1 VAL 42 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.53 1vh5B1 VAL 42 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 1vh5B1 ASP 43 H 0.01 0.17 -0.05 -0.55 8.40 7.98 1vh5B1 ASP 43 HA 0.01 0.22 0.54 -0.75 4.63 4.64 1vh5B1 ASP 43 HB2 0.00 -0.04 0.16 -0.04 2.71 2.79 1vh5B1 ASP 43 HB3 0.01 0.14 -0.27 -0.04 2.70 2.53 1vh5B1 SER 44 H 0.00 0.21 0.12 -0.55 8.46 8.25 1vh5B1 SER 44 HA -0.00 0.11 0.38 -0.75 4.49 4.23 1vh5B1 SER 44 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 1vh5B1 SER 44 HB3 -0.00 0.02 0.13 -0.04 3.93 4.03 1vh5B1 ARG 45 H 0.01 0.01 -0.43 -0.55 8.46 7.49 1vh5B1 ARG 45 HA -0.00 0.16 0.60 -0.75 4.34 4.35 1vh5B1 ARG 45 HB2 0.01 0.01 -0.03 -0.04 1.90 1.84 1vh5B1 ARG 45 HB3 0.02 0.05 0.05 -0.04 1.80 1.87 1vh5B1 ARG 45 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 1vh5B1 ARG 45 HG3 0.02 -0.16 -0.04 -0.04 1.67 1.44 1vh5B1 ARG 45 HD2 0.06 0.29 0.10 -0.04 3.22 3.63 1vh5B1 ARG 45 HD3 0.05 -0.02 0.02 -0.04 3.22 3.22 1vh5B1 THR 46 H 0.01 0.34 -0.17 -0.55 8.28 7.90 1vh5B1 THR 46 HA -0.02 0.21 0.93 -0.75 4.39 4.76 1vh5B1 THR 46 HB 0.01 -0.12 0.18 -0.04 4.32 4.35 1vh5B1 THR 46 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1vh5B1 LYS 47 H 0.02 0.22 -0.02 -0.55 8.42 8.09 1vh5B1 LYS 47 HA 0.05 0.08 0.69 -0.75 4.32 4.39 1vh5B1 LYS 47 HB2 0.01 -0.02 -0.07 -0.04 1.87 1.74 1vh5B1 LYS 47 HB3 0.01 0.04 -0.12 -0.04 1.79 1.68 1vh5B1 LYS 47 HG2 0.02 0.02 -0.58 -0.04 1.46 0.88 1vh5B1 LYS 47 HG3 0.01 -0.05 -0.32 -0.04 1.46 1.06 1vh5B1 LYS 47 HD2 0.00 -0.15 -0.41 -0.04 1.69 1.09 1vh5B1 LYS 47 HD3 0.00 -0.04 -0.17 -0.04 1.68 1.43 1vh5B1 LYS 47 HE2 0.01 0.31 -0.08 -0.04 2.99 3.19 1vh5B1 LYS 47 HE3 0.01 -0.03 -0.42 -0.04 2.99 2.51 1vh5B1 GLN 48 H 0.03 0.58 0.19 -0.55 8.47 8.73 1vh5B1 GLN 48 HA 0.09 0.20 0.73 -0.75 4.36 4.63 1vh5B1 GLN 48 HB2 -0.05 0.03 0.16 -0.04 2.15 2.26 1vh5B1 GLN 48 HB3 -0.30 -0.05 0.12 -0.04 2.02 1.75 1vh5B1 GLN 48 HG2 -0.14 -0.04 -0.02 -0.04 2.40 2.16 1vh5B1 GLN 48 HG3 -0.02 0.29 -0.15 -0.04 2.39 2.47 1vh5B1 GLN 48 HE21 0.14 0.03 -0.05 -0.04 6.97 7.05 1vh5B1 GLN 48 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1vh5B1 PRO 49 HA -0.24 0.14 0.30 -0.51 4.44 4.13 1vh5B1 PRO 49 HB2 -1.20 0.03 0.00 -0.04 2.28 1.07 1vh5B1 PRO 49 HB3 -0.40 0.06 0.13 -0.04 2.02 1.77 1vh5B1 PRO 49 HG2 -0.21 0.05 0.08 -0.04 2.03 1.91 1vh5B1 PRO 49 HG3 -0.15 0.08 0.08 -0.04 2.03 2.00 1vh5B1 PRO 49 HD2 -0.15 0.09 0.17 -0.04 3.68 3.74 1vh5B1 PRO 49 HD3 -0.06 0.11 0.23 -0.04 3.65 3.90 1vh5B1 PHE 50 H -0.10 -0.02 -0.61 -0.55 8.34 7.06 1vh5B1 PHE 50 HA -0.01 0.28 0.90 -0.75 4.62 5.03 1vh5B1 PHE 50 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.06 1vh5B1 PHE 50 HB3 -0.02 0.05 0.14 -0.04 3.06 3.19 1vh5B1 PHE 50 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 1vh5B1 PHE 50 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 1vh5B1 PHE 50 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1vh5B1 GLY 51 H -0.01 0.43 -0.14 -0.55 8.43 8.16 1vh5B1 GLY 51 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1vh5B1 GLY 51 HA3 0.03 0.14 0.49 -0.51 4.01 4.16 1vh5B1 LEU 52 H 0.06 -0.06 -0.21 -0.55 8.37 7.61 1vh5B1 LEU 52 HA 0.02 0.30 0.86 -0.75 4.35 4.78 1vh5B1 LEU 52 HB2 0.03 -0.10 -0.04 -0.04 1.64 1.49 1vh5B1 LEU 52 HB3 0.01 -0.00 0.09 -0.04 1.64 1.69 1vh5B1 LEU 52 HG 0.06 0.07 -0.23 -0.04 1.64 1.50 1vh5B1 LEU 52 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 1vh5B1 LEU 52 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 1vh5B1 LEU 53 H 0.01 0.65 0.29 -0.55 8.37 8.77 1vh5B1 LEU 53 HA 0.03 0.12 0.51 -0.75 4.35 4.25 1vh5B1 LEU 53 HB2 0.01 0.00 0.02 -0.04 1.64 1.64 1vh5B1 LEU 53 HB3 0.00 -0.12 0.15 -0.04 1.64 1.62 1vh5B1 LEU 53 HG 0.01 0.05 -0.35 -0.04 1.64 1.32 1vh5B1 LEU 53 HD13 0.03 0.04 -0.04 -0.04 0.93 0.92 1vh5B1 LEU 53 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.71 1vh5B1 HIS 54 H 0.12 0.78 0.46 -0.55 8.41 9.22 1vh5B1 HIS 54 HA -0.04 0.02 0.54 -0.75 4.63 4.39 1vh5B1 HIS 54 HB2 -0.02 0.18 -0.26 -0.04 3.26 3.13 1vh5B1 HIS 54 HB3 -0.02 -0.18 0.08 -0.04 3.20 3.04 1vh5B1 HIS 54 HD2 -0.02 0.16 -0.10 -0.04 6.97 6.97 1vh5B1 HIS 54 HE1 0.00 0.05 0.01 -0.04 7.75 7.77 1vh5B1 GLY 55 H -0.24 0.19 0.18 -0.55 8.43 8.01 1vh5B1 GLY 55 HA2 -0.25 0.10 0.35 -0.51 4.01 3.70 1vh5B1 GLY 55 HA3 -0.52 0.09 0.32 -0.51 4.01 3.38 1vh5B1 GLY 56 H 0.61 0.09 -0.20 -0.55 8.43 8.38 1vh5B1 GLY 56 HA2 0.13 0.09 0.48 -0.51 4.01 4.21 1vh5B1 GLY 56 HA3 0.11 0.10 0.21 -0.51 4.01 3.92 1vh5B1 ALA 57 H 0.09 0.17 -0.31 -0.55 8.40 7.81 1vh5B1 ALA 57 HA -0.02 0.05 0.47 -0.75 4.34 4.09 1vh5B1 ALA 57 HB3 0.01 0.06 0.12 -0.04 1.41 1.56 1vh5B1 SER 58 H 0.06 0.38 -0.24 -0.55 8.46 8.12 1vh5B1 SER 58 HA 0.03 0.03 0.33 -0.75 4.49 4.13 1vh5B1 SER 58 HB2 0.15 0.19 0.05 -0.04 3.95 4.30 1vh5B1 SER 58 HB3 0.08 -0.05 -0.08 -0.04 3.93 3.84 1vh5B1 VAL 59 H 0.09 0.37 -0.34 -0.55 8.24 7.81 1vh5B1 VAL 59 HA 0.05 0.00 0.32 -0.75 4.13 3.74 1vh5B1 VAL 59 HB 0.07 0.09 0.09 -0.04 2.12 2.33 1vh5B1 VAL 59 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1vh5B1 VAL 59 HG23 0.11 0.05 -0.07 -0.04 0.95 0.99 1vh5B1 VAL 60 H 0.02 0.59 -0.13 -0.55 8.24 8.17 1vh5B1 VAL 60 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 1vh5B1 VAL 60 HB -0.01 0.14 0.12 -0.04 2.12 2.33 1vh5B1 VAL 60 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.74 1vh5B1 VAL 60 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 1vh5B1 LEU 61 H 0.00 0.57 -0.26 -0.55 8.37 8.13 1vh5B1 LEU 61 HA -0.04 0.01 0.27 -0.75 4.35 3.84 1vh5B1 LEU 61 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.60 1vh5B1 LEU 61 HB3 -0.00 0.12 0.06 -0.04 1.64 1.77 1vh5B1 LEU 61 HG -0.03 -0.04 -0.31 -0.04 1.64 1.21 1vh5B1 LEU 61 HD13 -0.11 0.00 -0.20 -0.04 0.93 0.58 1vh5B1 LEU 61 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.63 1vh5B1 ALA 62 H 0.02 0.61 -0.17 -0.55 8.40 8.31 1vh5B1 ALA 62 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 1vh5B1 ALA 62 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1vh5B1 GLU 63 H 0.02 0.78 -0.14 -0.55 8.60 8.72 1vh5B1 GLU 63 HA 0.03 -0.02 0.33 -0.75 4.29 3.87 1vh5B1 GLU 63 HB2 0.03 0.00 0.02 -0.04 2.09 2.11 1vh5B1 GLU 63 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1vh5B1 GLU 63 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 1vh5B1 GLU 63 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 1vh5B1 SER 64 H 0.01 0.71 -0.24 -0.55 8.46 8.39 1vh5B1 SER 64 HA 0.03 -0.01 0.35 -0.75 4.49 4.11 1vh5B1 SER 64 HB2 -0.03 0.12 0.09 -0.04 3.95 4.10 1vh5B1 SER 64 HB3 0.04 -0.08 -0.06 -0.04 3.93 3.80 1vh5B1 ILE 65 H -0.00 0.59 -0.20 -0.55 8.25 8.09 1vh5B1 ILE 65 HA 0.25 0.03 0.37 -0.75 4.18 4.08 1vh5B1 ILE 65 HB 0.01 0.05 0.00 -0.04 1.89 1.92 1vh5B1 ILE 65 HG12 -0.23 -0.07 -0.14 -0.04 1.49 1.00 1vh5B1 ILE 65 HG13 -0.12 0.18 -0.02 -0.04 1.21 1.21 1vh5B1 ILE 65 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.78 1vh5B1 ILE 65 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.68 1vh5B1 GLY 66 H -0.03 0.72 -0.08 -0.55 8.43 8.49 1vh5B1 GLY 66 HA2 -0.47 -0.01 0.24 -0.51 4.01 3.27 1vh5B1 GLY 66 HA3 -0.13 0.05 0.22 -0.51 4.01 3.64 1vh5B1 SER 67 H -0.05 0.58 -0.37 -0.55 8.46 8.07 1vh5B1 SER 67 HA -0.04 -0.02 0.27 -0.75 4.49 3.95 1vh5B1 SER 67 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1vh5B1 SER 67 HB3 -0.01 0.00 -0.09 -0.04 3.93 3.78 1vh5B1 VAL 68 H -0.05 0.40 -0.22 -0.55 8.24 7.82 1vh5B1 VAL 68 HA -0.05 0.06 0.56 -0.75 4.13 3.94 1vh5B1 VAL 68 HB -0.09 0.00 0.11 -0.04 2.12 2.10 1vh5B1 VAL 68 HG13 -0.40 -0.02 -0.21 -0.04 0.97 0.30 1vh5B1 VAL 68 HG23 -0.14 -0.02 0.03 -0.04 0.95 0.78 1vh5B1 ALA 69 H -0.26 0.68 -0.10 -0.55 8.40 8.18 1vh5B1 ALA 69 HA -0.16 0.02 0.37 -0.75 4.34 3.81 1vh5B1 ALA 69 HB3 -0.82 0.00 -0.05 -0.04 1.41 0.50 1vh5B1 GLY 70 H -0.45 0.56 -0.35 -0.55 8.43 7.65 1vh5B1 GLY 70 HA2 0.60 0.00 0.19 -0.51 4.01 4.30 1vh5B1 GLY 70 HA3 0.20 0.02 0.16 -0.51 4.01 3.88 1vh5B1 TYR 71 H 0.14 0.47 -0.22 -0.55 8.29 8.13 1vh5B1 TYR 71 HA 0.05 -0.02 0.30 -0.75 4.56 4.13 1vh5B1 TYR 71 HB2 -0.02 -0.06 0.11 -0.04 3.06 3.06 1vh5B1 TYR 71 HB3 -0.07 0.11 0.18 -0.04 2.98 3.16 1vh5B1 TYR 71 HD2 -0.05 -0.02 -0.05 -0.04 7.15 6.99 1vh5B1 TYR 71 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.74 1vh5B1 LEU 72 H 0.05 0.52 -0.31 -0.55 8.37 8.09 1vh5B1 LEU 72 HA -0.24 0.02 0.30 -0.75 4.35 3.67 1vh5B1 LEU 72 HB2 -0.04 0.14 0.07 -0.04 1.64 1.77 1vh5B1 LEU 72 HB3 -0.15 -0.09 0.09 -0.04 1.64 1.46 1vh5B1 LEU 72 HG -0.10 0.17 -0.04 -0.04 1.64 1.63 1vh5B1 LEU 72 HD13 -0.74 -0.04 -0.11 -0.04 0.93 -0.00 1vh5B1 LEU 72 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1vh5B1 CYS 73 H 0.22 0.39 -0.59 -0.55 8.50 7.97 1vh5B1 CYS 73 HA 0.19 0.03 0.85 -0.75 4.58 4.90 1vh5B1 CYS 73 HB2 0.35 0.07 0.01 -0.04 2.97 3.36 1vh5B1 CYS 73 HB3 0.13 -0.05 0.13 -0.04 2.97 3.14 1vh5B1 THR 74 H -0.04 0.47 -0.27 -0.55 8.28 7.89 1vh5B1 THR 74 HA 0.01 0.14 0.79 -0.75 4.39 4.59 1vh5B1 THR 74 HB 0.01 -0.16 0.03 -0.04 4.32 4.16 1vh5B1 THR 74 HG23 0.08 0.05 -0.25 -0.04 1.22 1.07 1vh5B1 GLU 75 H -0.01 0.15 0.12 -0.55 8.60 8.32 1vh5B1 GLU 75 HA -0.06 0.25 0.88 -0.75 4.29 4.60 1vh5B1 GLU 75 HB2 -0.01 0.00 -0.04 -0.04 2.09 2.01 1vh5B1 GLU 75 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 1vh5B1 GLU 75 HG2 -0.01 0.15 -0.02 -0.04 2.34 2.41 1vh5B1 GLU 75 HG3 -0.01 0.05 -0.54 -0.04 2.34 1.80 1vh5B1 GLY 76 H -0.02 0.14 0.16 -0.55 8.43 8.17 1vh5B1 GLY 76 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1vh5B1 GLY 76 HA3 0.01 -0.04 0.49 -0.51 4.01 3.96 1vh5B1 GLU 77 H 0.02 0.08 0.23 -0.55 8.60 8.39 1vh5B1 GLU 77 HA 0.05 0.13 0.54 -0.75 4.29 4.26 1vh5B1 GLU 77 HB2 0.03 0.06 0.09 -0.04 2.09 2.23 1vh5B1 GLU 77 HB3 0.03 0.00 0.16 -0.04 1.99 2.14 1vh5B1 GLU 77 HG2 0.02 -0.07 0.09 -0.04 2.34 2.34 1vh5B1 GLU 77 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1vh5B1 GLN 78 H 0.03 0.29 -0.18 -0.55 8.47 8.06 1vh5B1 GLN 78 HA 0.05 0.18 0.67 -0.75 4.36 4.51 1vh5B1 GLN 78 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1vh5B1 GLN 78 HB3 0.05 0.01 0.01 -0.04 2.02 2.05 1vh5B1 GLN 78 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.34 1vh5B1 GLN 78 HG3 0.02 -0.05 0.11 -0.04 2.39 2.43 1vh5B1 GLN 78 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1vh5B1 GLN 78 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.59 1vh5B1 LYS 79 H 0.08 0.48 0.40 -0.55 8.42 8.81 1vh5B1 LYS 79 HA 0.22 0.16 0.56 -0.75 4.32 4.51 1vh5B1 LYS 79 HB2 0.07 -0.06 0.02 -0.04 1.87 1.86 1vh5B1 LYS 79 HB3 0.08 -0.00 0.14 -0.04 1.79 1.96 1vh5B1 LYS 79 HG2 0.11 0.01 0.04 -0.04 1.46 1.58 1vh5B1 LYS 79 HG3 0.09 0.19 -0.45 -0.04 1.46 1.25 1vh5B1 LYS 79 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 1vh5B1 LYS 79 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1vh5B1 LYS 79 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1vh5B1 LYS 79 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 1vh5B1 VAL 80 H 0.14 0.19 0.15 -0.55 8.24 8.17 1vh5B1 VAL 80 HA 0.11 0.37 1.08 -0.75 4.13 4.94 1vh5B1 VAL 80 HB 0.15 -0.03 -0.05 -0.04 2.12 2.15 1vh5B1 VAL 80 HG13 0.17 -0.01 -0.40 -0.04 0.97 0.70 1vh5B1 VAL 80 HG23 0.12 -0.03 -0.11 -0.04 0.95 0.89 1vh5B1 VAL 81 H 0.09 0.61 0.30 -0.55 8.24 8.69 1vh5B1 VAL 81 HA 0.05 0.11 0.74 -0.75 4.13 4.28 1vh5B1 VAL 81 HB 0.05 0.00 -0.05 -0.04 2.12 2.07 1vh5B1 VAL 81 HG13 0.06 0.02 -0.03 -0.04 0.97 0.97 1vh5B1 VAL 81 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 1vh5B1 GLY 82 H 0.05 0.15 0.09 -0.55 8.43 8.17 1vh5B1 GLY 82 HA2 0.10 0.07 0.54 -0.51 4.01 4.20 1vh5B1 GLY 82 HA3 0.06 0.01 0.27 -0.51 4.01 3.85 1vh5B1 LEU 83 H 0.09 0.67 0.49 -0.55 8.37 9.08 1vh5B1 LEU 83 HA 0.05 0.14 0.85 -0.75 4.35 4.63 1vh5B1 LEU 83 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 1vh5B1 LEU 83 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 1vh5B1 LEU 83 HG 0.08 -0.01 -0.07 -0.04 1.64 1.61 1vh5B1 LEU 83 HD13 0.06 -0.00 -0.15 -0.04 0.93 0.79 1vh5B1 LEU 83 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1vh5B1 GLU 84 H 0.07 0.35 0.36 -0.55 8.60 8.84 1vh5B1 GLU 84 HA 0.04 0.17 0.89 -0.75 4.29 4.63 1vh5B1 GLU 84 HB2 0.03 0.05 -0.14 -0.04 2.09 2.00 1vh5B1 GLU 84 HB3 0.05 -0.07 0.07 -0.04 1.99 2.01 1vh5B1 GLU 84 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.20 1vh5B1 GLU 84 HG3 0.03 0.04 -0.23 -0.04 2.34 2.15 1vh5B1 ILE 85 H 0.04 0.29 0.22 -0.55 8.25 8.25 1vh5B1 ILE 85 HA 0.06 0.34 0.97 -0.75 4.18 4.80 1vh5B1 ILE 85 HB 0.05 -0.02 -0.07 -0.04 1.89 1.81 1vh5B1 ILE 85 HG12 0.04 -0.05 -0.15 -0.04 1.49 1.29 1vh5B1 ILE 85 HG13 0.05 0.22 0.08 -0.04 1.21 1.52 1vh5B1 ILE 85 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 1vh5B1 ILE 85 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.75 1vh5B1 ASN 86 H 0.03 0.60 0.41 -0.55 8.53 9.02 1vh5B1 ASN 86 HA -0.00 0.13 0.65 -0.75 4.76 4.79 1vh5B1 ASN 86 HB2 -0.01 0.01 0.11 -0.04 2.88 2.94 1vh5B1 ASN 86 HB3 0.01 0.08 0.01 -0.04 2.79 2.84 1vh5B1 ASN 86 HD21 0.02 0.00 -0.08 -0.04 7.03 6.93 1vh5B1 ASN 86 HD22 0.02 0.02 -0.16 -0.04 7.74 7.57 1vh5B1 ALA 87 H -0.07 0.30 0.18 -0.55 8.40 8.27 1vh5B1 ALA 87 HA -0.07 0.26 0.92 -0.75 4.34 4.70 1vh5B1 ALA 87 HB3 -0.11 0.00 -0.13 -0.04 1.41 1.14 1vh5B1 ASN 88 H -0.10 0.79 0.36 -0.55 8.53 9.03 1vh5B1 ASN 88 HA -0.18 0.13 0.91 -0.75 4.76 4.87 1vh5B1 ASN 88 HB2 -0.06 -0.01 0.22 -0.04 2.88 3.00 1vh5B1 ASN 88 HB3 -0.05 0.05 -0.07 -0.04 2.79 2.69 1vh5B1 ASN 88 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.94 1vh5B1 ASN 88 HD22 -0.04 0.03 0.03 -0.04 7.74 7.72 1vh5B1 HIS 89 H -0.16 0.19 0.11 -0.55 8.41 8.01 1vh5B1 HIS 89 HA -0.02 0.18 0.81 -0.75 4.63 4.84 1vh5B1 HIS 89 HB2 -0.01 0.00 0.19 -0.04 3.26 3.40 1vh5B1 HIS 89 HB3 -0.01 0.04 0.05 -0.04 3.20 3.24 1vh5B1 HIS 89 HD2 -0.00 0.03 0.04 -0.04 6.97 6.99 1vh5B1 HIS 89 HE1 0.02 0.15 -0.04 -0.04 7.75 7.85 1vh5B1 VAL 90 H 0.05 0.63 0.27 -0.55 8.24 8.64 1vh5B1 VAL 90 HA 0.03 0.22 1.05 -0.75 4.13 4.67 1vh5B1 VAL 90 HB 0.00 -0.01 0.04 -0.04 2.12 2.12 1vh5B1 VAL 90 HG13 -0.01 0.00 -0.28 -0.04 0.97 0.64 1vh5B1 VAL 90 HG23 -0.02 0.04 -0.32 -0.04 0.95 0.62 1vh5B1 ARG 91 H 0.03 0.40 0.31 -0.55 8.46 8.64 1vh5B1 ARG 91 HA 0.01 0.04 0.59 -0.75 4.34 4.23 1vh5B1 ARG 91 HB2 0.01 0.09 -0.01 -0.04 1.90 1.95 1vh5B1 ARG 91 HB3 0.01 0.05 0.15 -0.04 1.80 1.97 1vh5B1 ARG 91 HG2 0.02 0.25 -0.03 -0.04 1.67 1.86 1vh5B1 ARG 91 HG3 0.01 -0.06 0.11 -0.04 1.67 1.70 1vh5B1 ARG 91 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1vh5B1 ARG 91 HD3 0.03 -0.03 -0.16 -0.04 3.22 3.02 1vh5B1 SER 92 H 0.01 0.12 0.12 -0.55 8.46 8.16 1vh5B1 SER 92 HA -0.01 0.11 0.69 -0.75 4.49 4.53 1vh5B1 SER 92 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1vh5B1 SER 92 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1vh5B1 ALA 93 H 0.00 0.20 0.26 -0.55 8.40 8.32 1vh5B1 ALA 93 HA 0.02 0.16 0.77 -0.75 4.34 4.53 1vh5B1 ALA 93 HB3 0.02 0.02 0.00 -0.04 1.41 1.40 1vh5B1 ARG 94 H 0.02 0.05 0.22 -0.55 8.46 8.19 1vh5B1 ARG 94 HA 0.02 0.26 1.13 -0.75 4.34 5.00 1vh5B1 ARG 94 HB2 0.02 0.12 0.07 -0.04 1.90 2.07 1vh5B1 ARG 94 HB3 0.02 -0.05 -0.21 -0.04 1.80 1.51 1vh5B1 ARG 94 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1vh5B1 ARG 94 HG3 0.01 0.03 -0.18 -0.04 1.67 1.49 1vh5B1 ARG 94 HD2 0.01 0.04 -0.04 -0.04 3.22 3.20 1vh5B1 ARG 94 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1vh5B1 GLU 95 H 0.01 0.04 0.25 -0.55 8.60 8.37 1vh5B1 GLU 95 HA 0.01 0.32 0.77 -0.75 4.29 4.63 1vh5B1 GLU 95 HB2 0.01 -0.03 0.17 -0.04 2.09 2.19 1vh5B1 GLU 95 HB3 0.01 0.14 -0.20 -0.04 1.99 1.90 1vh5B1 GLU 95 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.18 1vh5B1 GLU 95 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.08 1vh5B1 GLY 96 H 0.01 0.18 0.22 -0.55 8.43 8.29 1vh5B1 GLY 96 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1vh5B1 GLY 96 HA3 0.01 0.05 0.53 -0.51 4.01 4.09 1vh5B1 ARG 97 H 0.01 0.16 0.26 -0.55 8.46 8.34 1vh5B1 ARG 97 HA 0.01 0.22 0.99 -0.75 4.34 4.80 1vh5B1 ARG 97 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1vh5B1 ARG 97 HB3 0.00 0.07 -0.02 -0.04 1.80 1.81 1vh5B1 ARG 97 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.47 1vh5B1 ARG 97 HG3 0.00 -0.12 -0.20 -0.04 1.67 1.32 1vh5B1 ARG 97 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.10 1vh5B1 ARG 97 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1vh5B1 VAL 98 H 0.01 0.65 0.29 -0.55 8.24 8.64 1vh5B1 VAL 98 HA 0.05 0.22 0.94 -0.75 4.13 4.59 1vh5B1 VAL 98 HB 0.04 0.02 -0.05 -0.04 2.12 2.09 1vh5B1 VAL 98 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 1vh5B1 VAL 98 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1vh5B1 ARG 99 H 0.11 0.58 0.31 -0.55 8.46 8.91 1vh5B1 ARG 99 HA 0.04 0.23 1.09 -0.75 4.34 4.95 1vh5B1 ARG 99 HB2 0.05 0.00 -0.16 -0.04 1.90 1.75 1vh5B1 ARG 99 HB3 0.14 -0.03 0.10 -0.04 1.80 1.96 1vh5B1 ARG 99 HG2 0.11 0.03 -0.35 -0.04 1.67 1.41 1vh5B1 ARG 99 HG3 0.04 0.02 -0.12 -0.04 1.67 1.57 1vh5B1 ARG 99 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.07 1vh5B1 ARG 99 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 1vh5B1 GLY 100 H 0.02 0.83 0.42 -0.55 8.43 9.16 1vh5B1 GLY 100 HA2 0.09 0.25 0.95 -0.51 4.01 4.78 1vh5B1 GLY 100 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1vh5B1 VAL 101 H 0.15 0.60 0.34 -0.55 8.24 8.78 1vh5B1 VAL 101 HA 0.15 0.17 0.97 -0.75 4.13 4.67 1vh5B1 VAL 101 HB 0.33 -0.03 0.19 -0.04 2.12 2.57 1vh5B1 VAL 101 HG13 0.15 -0.00 -0.13 -0.04 0.97 0.95 1vh5B1 VAL 101 HG23 0.17 0.01 -0.19 -0.04 0.95 0.90 1vh5B1 CYS 102 H 0.18 0.65 0.37 -0.55 8.50 9.15 1vh5B1 CYS 102 HA 0.20 0.35 1.10 -0.75 4.58 5.48 1vh5B1 CYS 102 HB2 0.10 -0.08 -0.07 -0.04 2.97 2.87 1vh5B1 CYS 102 HB3 0.14 0.03 0.17 -0.04 2.97 3.27 1vh5B1 LYS 103 H 0.29 0.66 0.45 -0.55 8.42 9.27 1vh5B1 LYS 103 HA 0.31 0.30 0.94 -0.75 4.32 5.12 1vh5B1 LYS 103 HB2 0.13 -0.07 0.07 -0.04 1.87 1.96 1vh5B1 LYS 103 HB3 0.10 0.13 0.12 -0.04 1.79 2.10 1vh5B1 LYS 103 HG2 0.15 0.08 -0.02 -0.04 1.46 1.62 1vh5B1 LYS 103 HG3 0.17 -0.14 -0.43 -0.04 1.46 1.03 1vh5B1 LYS 103 HD2 0.11 -0.03 -0.05 -0.04 1.69 1.68 1vh5B1 LYS 103 HD3 0.08 0.05 -0.02 -0.04 1.68 1.74 1vh5B1 LYS 103 HE2 0.11 -0.03 -0.10 -0.04 2.99 2.94 1vh5B1 LYS 103 HE3 0.12 -0.03 -0.08 -0.04 2.99 2.96 1vh5B1 PRO 104 HA -0.66 0.03 0.73 -0.51 4.44 4.03 1vh5B1 PRO 104 HB2 -0.50 -0.03 -0.12 -0.04 2.28 1.60 1vh5B1 PRO 104 HB3 -0.95 0.04 0.03 -0.04 2.02 1.09 1vh5B1 PRO 104 HG2 -0.17 0.02 0.11 -0.04 2.03 1.95 1vh5B1 PRO 104 HG3 -0.23 0.07 0.08 -0.04 2.03 1.91 1vh5B1 PRO 104 HD2 0.03 0.16 0.33 -0.04 3.68 4.16 1vh5B1 PRO 104 HD3 0.18 0.17 0.19 -0.04 3.65 4.15 1vh5B1 LEU 105 H -0.27 0.54 0.42 -0.55 8.37 8.52 1vh5B1 LEU 105 HA -0.08 0.17 0.84 -0.75 4.35 4.53 1vh5B1 LEU 105 HB2 -0.06 -0.01 -0.01 -0.04 1.64 1.51 1vh5B1 LEU 105 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1vh5B1 LEU 105 HG 0.01 -0.04 -0.16 -0.04 1.64 1.41 1vh5B1 LEU 105 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 1vh5B1 LEU 105 HD23 0.01 0.03 -0.04 -0.04 0.89 0.84 1vh5B1 HIS 106 H -0.32 0.43 0.29 -0.55 8.41 8.26 1vh5B1 HIS 106 HA -0.21 0.15 0.59 -0.75 4.63 4.40 1vh5B1 HIS 106 HB2 -0.14 0.13 -0.09 -0.04 3.26 3.12 1vh5B1 HIS 106 HB3 -0.22 -0.12 0.02 -0.04 3.20 2.84 1vh5B1 HIS 106 HD2 -0.77 -0.06 -0.25 -0.04 6.97 5.85 1vh5B1 HIS 106 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.58 1vh5B1 LEU 107 H -0.53 0.25 0.08 -0.55 8.37 7.62 1vh5B1 LEU 107 HA -0.49 0.11 1.01 -0.75 4.35 4.22 1vh5B1 LEU 107 HB2 -0.31 -0.01 0.19 -0.04 1.64 1.46 1vh5B1 LEU 107 HB3 -0.25 0.14 0.06 -0.04 1.64 1.56 1vh5B1 LEU 107 HG -0.52 -0.16 -0.23 -0.04 1.64 0.70 1vh5B1 LEU 107 HD13 -0.25 0.03 -0.01 -0.04 0.93 0.67 1vh5B1 LEU 107 HD23 -0.67 0.03 -0.03 -0.04 0.89 0.18 1vh5B1 GLY 108 H -0.46 0.52 0.27 -0.55 8.43 8.21 1vh5B1 GLY 108 HA2 -0.24 0.19 0.92 -0.51 4.01 4.37 1vh5B1 GLY 108 HA3 -0.13 -0.08 0.40 -0.51 4.01 3.69 1vh5B1 SER 109 H 0.00 0.11 0.19 -0.55 8.46 8.21 1vh5B1 SER 109 HA -0.01 0.21 0.47 -0.75 4.49 4.40 1vh5B1 SER 109 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1vh5B1 SER 109 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 1vh5B1 ARG 110 H 0.08 -0.13 -0.16 -0.55 8.46 7.69 1vh5B1 ARG 110 HA 0.07 0.27 0.87 -0.75 4.34 4.80 1vh5B1 ARG 110 HB2 0.06 0.03 -0.09 -0.04 1.90 1.87 1vh5B1 ARG 110 HB3 0.12 -0.07 0.03 -0.04 1.80 1.84 1vh5B1 ARG 110 HG2 0.08 0.02 0.12 -0.04 1.67 1.86 1vh5B1 ARG 110 HG3 0.05 0.00 0.02 -0.04 1.67 1.71 1vh5B1 ARG 110 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.16 1vh5B1 ARG 110 HD3 0.10 -0.04 -0.09 -0.04 3.22 3.16 1vh5B1 HIS 111 H 0.12 0.01 0.08 -0.55 8.41 8.07 1vh5B1 HIS 111 HA 0.07 0.17 0.61 -0.75 4.63 4.73 1vh5B1 HIS 111 HB2 0.06 0.26 0.29 -0.04 3.26 3.84 1vh5B1 HIS 111 HB3 0.05 -0.04 -0.08 -0.04 3.20 3.09 1vh5B1 HIS 111 HD2 0.05 0.06 -0.12 -0.04 6.97 6.92 1vh5B1 HIS 111 HE1 -0.04 -0.00 -0.06 -0.04 7.75 7.60 1vh5B1 GLN 112 H 0.12 0.52 0.31 -0.55 8.47 8.87 1vh5B1 GLN 112 HA -0.31 0.21 0.97 -0.75 4.36 4.47 1vh5B1 GLN 112 HB2 0.18 -0.10 -0.06 -0.04 2.15 2.13 1vh5B1 GLN 112 HB3 -0.43 0.08 0.10 -0.04 2.02 1.74 1vh5B1 GLN 112 HG2 -0.08 0.07 -0.07 -0.04 2.40 2.29 1vh5B1 GLN 112 HG3 0.05 -0.15 -0.60 -0.04 2.39 1.65 1vh5B1 GLN 112 HE21 0.28 0.34 -0.12 -0.04 6.97 7.43 1vh5B1 GLN 112 HE22 0.13 0.08 -0.17 -0.04 7.69 7.69 1vh5B1 VAL 113 H -0.36 0.70 0.41 -0.55 8.24 8.44 1vh5B1 VAL 113 HA 0.03 0.27 1.10 -0.75 4.13 4.79 1vh5B1 VAL 113 HB -0.06 -0.10 0.14 -0.04 2.12 2.06 1vh5B1 VAL 113 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1vh5B1 VAL 113 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 1vh5B1 TRP 114 H 0.23 0.71 0.40 -0.55 7.97 8.76 1vh5B1 TRP 114 HA 0.04 0.13 0.97 -0.75 4.62 5.01 1vh5B1 TRP 114 HB2 0.06 -0.04 0.12 -0.04 3.23 3.33 1vh5B1 TRP 114 HB3 0.08 0.04 -0.06 -0.04 3.23 3.24 1vh5B1 TRP 114 HD1 0.07 0.00 -0.19 -0.04 7.22 7.06 1vh5B1 TRP 114 HE1 0.07 -0.00 -0.15 -0.04 10.20 10.08 1vh5B1 TRP 114 HE3 0.08 0.06 -0.44 -0.04 7.59 7.25 1vh5B1 TRP 114 HZ2 0.10 0.11 -0.32 -0.04 7.44 7.29 1vh5B1 TRP 114 HZ3 0.05 0.07 -0.25 -0.04 7.13 6.96 1vh5B1 TRP 114 HH2 0.00 0.08 -0.21 -0.04 7.19 7.02 1vh5B1 GLN 115 H 0.27 0.78 0.41 -0.55 8.47 9.37 1vh5B1 GLN 115 HA 0.13 0.30 1.20 -0.75 4.36 5.24 1vh5B1 GLN 115 HB2 0.08 -0.04 0.02 -0.04 2.15 2.17 1vh5B1 GLN 115 HB3 0.11 -0.00 0.11 -0.04 2.02 2.20 1vh5B1 GLN 115 HG2 0.07 -0.06 -0.15 -0.04 2.40 2.22 1vh5B1 GLN 115 HG3 0.06 0.20 0.11 -0.04 2.39 2.73 1vh5B1 GLN 115 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 1vh5B1 GLN 115 HE22 0.06 0.01 -0.05 -0.04 7.69 7.68 1vh5B1 ILE 116 H 0.10 0.67 0.31 -0.55 8.25 8.77 1vh5B1 ILE 116 HA 0.13 0.38 1.10 -0.75 4.18 5.04 1vh5B1 ILE 116 HB 0.06 -0.08 0.07 -0.04 1.89 1.90 1vh5B1 ILE 116 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 1vh5B1 ILE 116 HG13 0.15 0.07 -0.35 -0.04 1.21 1.04 1vh5B1 ILE 116 HG23 0.06 -0.00 -0.26 -0.04 0.93 0.68 1vh5B1 ILE 116 HD13 0.14 -0.02 -0.26 -0.04 0.88 0.70 1vh5B1 GLU 117 H 0.10 0.66 0.38 -0.55 8.60 9.19 1vh5B1 GLU 117 HA -0.12 0.21 1.16 -0.75 4.29 4.78 1vh5B1 GLU 117 HB2 0.15 0.03 0.20 -0.04 2.09 2.42 1vh5B1 GLU 117 HB3 -0.49 -0.01 0.06 -0.04 1.99 1.51 1vh5B1 GLU 117 HG2 -0.05 -0.02 0.07 -0.04 2.34 2.31 1vh5B1 GLU 117 HG3 0.05 -0.02 -0.10 -0.04 2.34 2.23 1vh5B1 ILE 118 H -0.27 0.72 0.43 -0.55 8.25 8.59 1vh5B1 ILE 118 HA -0.02 0.38 0.99 -0.75 4.18 4.79 1vh5B1 ILE 118 HB -0.07 -0.07 0.18 -0.04 1.89 1.89 1vh5B1 ILE 118 HG12 0.00 0.01 -0.20 -0.04 1.49 1.26 1vh5B1 ILE 118 HG13 -0.02 -0.06 -0.48 -0.04 1.21 0.61 1vh5B1 ILE 118 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.63 1vh5B1 ILE 118 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1vh5B1 PHE 119 H 0.20 0.69 0.37 -0.55 8.34 9.05 1vh5B1 PHE 119 HA 0.02 0.19 0.79 -0.75 4.62 4.87 1vh5B1 PHE 119 HB2 0.01 0.02 0.07 -0.04 3.15 3.22 1vh5B1 PHE 119 HB3 0.01 -0.04 -0.20 -0.04 3.06 2.79 1vh5B1 PHE 119 HD2 0.02 0.10 -0.29 -0.04 7.28 7.07 1vh5B1 PHE 119 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1vh5B1 PHE 119 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 1vh5B1 ASP 120 H 0.13 0.57 0.22 -0.55 8.40 8.78 1vh5B1 ASP 120 HA 0.06 0.17 0.75 -0.75 4.63 4.86 1vh5B1 ASP 120 HB2 0.04 -0.08 0.24 -0.04 2.71 2.88 1vh5B1 ASP 120 HB3 0.05 0.12 0.11 -0.04 2.70 2.94 1vh5B1 GLU 121 H 0.04 0.16 0.24 -0.55 8.60 8.49 1vh5B1 GLU 121 HA 0.03 0.16 0.34 -0.75 4.29 4.07 1vh5B1 GLU 121 HB2 0.02 0.02 0.17 -0.04 2.09 2.25 1vh5B1 GLU 121 HB3 0.02 0.06 0.28 -0.04 1.99 2.31 1vh5B1 GLU 121 HG2 0.02 -0.04 0.16 -0.04 2.34 2.45 1vh5B1 GLU 121 HG3 0.02 0.02 -0.05 -0.04 2.34 2.28 1vh5B1 LYS 122 H 0.04 -0.04 -0.35 -0.55 8.42 7.51 1vh5B1 LYS 122 HA 0.02 0.25 0.79 -0.75 4.32 4.62 1vh5B1 LYS 122 HB2 0.03 -0.06 0.02 -0.04 1.87 1.82 1vh5B1 LYS 122 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1vh5B1 LYS 122 HG2 0.01 0.07 -0.06 -0.04 1.46 1.45 1vh5B1 LYS 122 HG3 0.02 -0.08 -0.02 -0.04 1.46 1.34 1vh5B1 LYS 122 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1vh5B1 LYS 122 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1vh5B1 LYS 122 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1vh5B1 LYS 122 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1vh5B1 GLY 123 H 0.06 0.59 -0.30 -0.55 8.43 8.24 1vh5B1 GLY 123 HA2 0.00 0.05 0.21 -0.51 4.01 3.76 1vh5B1 GLY 123 HA3 -0.02 0.12 0.41 -0.51 4.01 4.00 1vh5B1 ARG 124 H 0.11 -0.07 -0.23 -0.55 8.46 7.72 1vh5B1 ARG 124 HA 0.16 0.18 0.70 -0.75 4.34 4.63 1vh5B1 ARG 124 HB2 0.07 -0.11 0.01 -0.04 1.90 1.83 1vh5B1 ARG 124 HB3 0.07 0.11 -0.04 -0.04 1.80 1.90 1vh5B1 ARG 124 HG2 0.06 0.07 -0.09 -0.04 1.67 1.67 1vh5B1 ARG 124 HG3 0.05 0.00 -0.23 -0.04 1.67 1.45 1vh5B1 ARG 124 HD2 0.04 0.04 -0.02 -0.04 3.22 3.23 1vh5B1 ARG 124 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1vh5B1 LEU 125 H 0.17 0.16 0.16 -0.55 8.37 8.30 1vh5B1 LEU 125 HA -0.36 0.07 0.38 -0.75 4.35 3.69 1vh5B1 LEU 125 HB2 0.04 0.04 0.11 -0.04 1.64 1.78 1vh5B1 LEU 125 HB3 0.00 0.00 0.11 -0.04 1.64 1.71 1vh5B1 LEU 125 HG -0.14 -0.04 -0.32 -0.04 1.64 1.11 1vh5B1 LEU 125 HD13 -0.51 0.03 -0.02 -0.04 0.93 0.39 1vh5B1 LEU 125 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.74 1vh5B1 CYS 126 H -0.19 0.72 0.55 -0.55 8.50 9.03 1vh5B1 CYS 126 HA -0.01 0.15 1.08 -0.75 4.58 5.05 1vh5B1 CYS 126 HB2 -0.02 -0.01 -0.01 -0.04 2.97 2.88 1vh5B1 CYS 126 HB3 0.01 0.10 0.06 -0.04 2.97 3.09 1vh5B1 CYS 127 H -0.14 0.38 0.38 -0.55 8.50 8.57 1vh5B1 CYS 127 HA -0.00 0.34 0.89 -0.75 4.58 5.06 1vh5B1 CYS 127 HB2 0.11 0.04 -0.14 -0.04 2.97 2.94 1vh5B1 CYS 127 HB3 0.01 -0.07 0.04 -0.04 2.97 2.91 1vh5B1 SER 128 H -0.06 0.57 0.33 -0.55 8.46 8.76 1vh5B1 SER 128 HA -0.06 0.19 1.02 -0.75 4.49 4.88 1vh5B1 SER 128 HB2 -0.06 -0.00 0.02 -0.04 3.95 3.87 1vh5B1 SER 128 HB3 -0.04 -0.03 0.20 -0.04 3.93 4.02 1vh5B1 SER 129 H 0.01 0.63 0.37 -0.55 8.46 8.92 1vh5B1 SER 129 HA -0.00 0.19 1.14 -0.75 4.49 5.07 1vh5B1 SER 129 HB2 0.00 0.00 -0.11 -0.04 3.95 3.80 1vh5B1 SER 129 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 1vh5B1 ARG 130 H 0.03 0.46 0.37 -0.55 8.46 8.77 1vh5B1 ARG 130 HA 0.10 0.38 1.16 -0.75 4.34 5.23 1vh5B1 ARG 130 HB2 0.04 -0.08 0.11 -0.04 1.90 1.93 1vh5B1 ARG 130 HB3 0.07 0.00 -0.13 -0.04 1.80 1.69 1vh5B1 ARG 130 HG2 0.04 -0.02 -0.06 -0.04 1.67 1.58 1vh5B1 ARG 130 HG3 0.06 0.11 0.02 -0.04 1.67 1.81 1vh5B1 ARG 130 HD2 0.02 0.01 -0.11 -0.04 3.22 3.10 1vh5B1 ARG 130 HD3 0.04 0.08 -0.28 -0.04 3.22 3.02 1vh5B1 LEU 131 H 0.19 0.60 0.33 -0.55 8.37 8.95 1vh5B1 LEU 131 HA 0.11 0.26 1.10 -0.75 4.35 5.08 1vh5B1 LEU 131 HB2 0.12 -0.01 -0.09 -0.04 1.64 1.62 1vh5B1 LEU 131 HB3 0.25 -0.05 0.08 -0.04 1.64 1.88 1vh5B1 LEU 131 HG 0.20 -0.00 -0.43 -0.04 1.64 1.37 1vh5B1 LEU 131 HD13 0.09 0.03 -0.04 -0.04 0.93 0.97 1vh5B1 LEU 131 HD23 0.07 0.00 -0.22 -0.04 0.89 0.70 1vh5B1 THR 132 H 0.12 0.70 0.39 -0.55 8.28 8.94 1vh5B1 THR 132 HA 0.16 0.31 1.14 -0.75 4.39 5.25 1vh5B1 THR 132 HB 0.09 -0.14 0.26 -0.04 4.32 4.49 1vh5B1 THR 132 HG23 0.15 0.02 -0.03 -0.04 1.22 1.33 1vh5B1 THR 133 H 0.21 0.63 0.36 -0.55 8.28 8.93 1vh5B1 THR 133 HA 0.14 0.15 1.16 -0.75 4.39 5.08 1vh5B1 THR 133 HB 0.17 0.07 -0.07 -0.04 4.32 4.45 1vh5B1 THR 133 HG23 0.25 -0.01 -0.31 -0.04 1.22 1.12 1vh5B1 ALA 134 H 0.11 0.68 0.37 -0.55 8.40 9.02 1vh5B1 ALA 134 HA 0.14 0.22 1.03 -0.75 4.34 4.97 1vh5B1 ALA 134 HB3 0.07 0.00 0.07 -0.04 1.41 1.52 1vh5B1 ILE 135 H 0.10 0.67 0.13 -0.55 8.25 8.60 1vh5B1 ILE 135 HA 0.09 0.25 0.93 -0.75 4.18 4.70 1vh5B1 ILE 135 HB 0.07 -0.02 0.08 -0.04 1.89 1.98 1vh5B1 ILE 135 HG12 0.10 0.07 -0.22 -0.04 1.49 1.39 1vh5B1 ILE 135 HG13 0.11 -0.19 -0.47 -0.04 1.21 0.62 1vh5B1 ILE 135 HG23 0.06 0.01 -0.13 -0.04 0.93 0.82 1vh5B1 ILE 135 HD13 0.04 -0.05 -0.38 -0.04 0.88 0.45 1vh5B1 LEU 136 H 0.07 0.75 0.29 -0.55 8.37 8.93 1vh5B1 LEU 136 HA 0.05 0.13 0.96 -0.75 4.35 4.73 1vh5B1 LEU 136 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 1vh5B1 LEU 136 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.54 1vh5B1 LEU 136 HG 0.05 0.00 -0.26 -0.04 1.64 1.40 1vh5B1 LEU 136 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1vh5B1 LEU 136 HD23 0.04 0.05 -0.10 -0.04 0.89 0.85 1vh5B1 GLU 137 H 0.03 0.17 0.05 -0.55 8.60 8.30 1vh5B1 GLU 137 HA 0.03 0.13 0.41 -0.75 4.29 4.12 1vh5B1 GLU 137 HB2 0.02 -0.01 0.09 -0.04 2.09 2.16 1vh5B1 GLU 137 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1vh5B1 GLU 137 HG2 0.03 0.03 0.03 -0.04 2.34 2.38 1vh5B1 GLU 137 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34