============================================================================= 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 2.200 18.159 8.549 -99.200 -91.000 TRP6 4 1.020 1.531 16.893 6.672 -99.200 -91.000 PHE 24 1.000 -19.517 19.196 -9.513 -99.200 -91.000 PHE 29 1.000 -7.721 18.227 2.351 -99.200 -91.000 HIS 31 0.900 -6.024 14.393 12.860 -99.200 -91.000 PHE 51 1.000 -24.552 -0.583 -13.104 -99.200 -91.000 HIS 55 0.900 -16.636 6.325 -11.365 -99.200 -91.000 TYR 72 0.840 1.818 24.059 -0.871 -99.200 -91.000 HIS 90 0.900 -11.139 1.051 -7.287 -99.200 -91.000 HIS 107 0.900 11.685 8.595 -0.773 -99.200 -91.000 HIS 112 0.900 11.491 11.725 -8.158 -99.200 -91.000 TRP 115 1.040 2.687 12.091 -0.370 -99.200 -91.000 TRP6 115 1.020 2.771 12.706 1.909 -99.200 -91.000 PHE 120 1.000 -9.197 2.820 6.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh5A1 SER 0 HA -0.06 0.01 0.08 -0.75 4.49 3.76 1vh5A1 SER 0 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.92 1vh5A1 SER 0 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.90 1vh5A1 LEU 1 H -0.05 0.19 0.07 -0.55 8.37 8.04 1vh5A1 LEU 1 HA -0.13 0.15 0.79 -0.75 4.35 4.40 1vh5A1 LEU 1 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 1vh5A1 LEU 1 HB3 -0.02 0.00 0.19 -0.04 1.64 1.78 1vh5A1 LEU 1 HG 0.02 0.12 -0.17 -0.04 1.64 1.57 1vh5A1 LEU 1 HD13 0.16 0.01 0.09 -0.04 0.93 1.15 1vh5A1 LEU 1 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1vh5A1 ILE 2 H -0.56 0.61 0.39 -0.55 8.25 8.13 1vh5A1 ILE 2 HA -0.21 0.13 0.51 -0.75 4.18 3.86 1vh5A1 ILE 2 HB -0.32 -0.04 0.06 -0.04 1.89 1.56 1vh5A1 ILE 2 HG12 -1.42 0.20 0.23 -0.04 1.49 0.46 1vh5A1 ILE 2 HG13 -1.41 0.01 -0.24 -0.04 1.21 -0.47 1vh5A1 ILE 2 HG23 -0.26 0.03 -0.03 -0.04 0.93 0.62 1vh5A1 ILE 2 HD13 -0.50 -0.02 -0.06 -0.04 0.88 0.26 1vh5A1 TRP 3 H -0.43 0.02 -0.01 -0.55 7.97 7.01 1vh5A1 TRP 3 HA 0.03 0.09 0.20 -0.75 4.62 4.19 1vh5A1 TRP 3 HB2 -0.01 -0.05 0.01 -0.04 3.23 3.13 1vh5A1 TRP 3 HB3 -0.02 0.11 0.16 -0.04 3.23 3.44 1vh5A1 TRP 3 HD1 -0.01 -0.07 0.05 -0.04 7.22 7.15 1vh5A1 TRP 3 HE1 -0.01 0.57 0.08 -0.04 10.20 10.80 1vh5A1 TRP 3 HE3 0.05 0.09 -0.26 -0.04 7.59 7.43 1vh5A1 TRP 3 HZ2 0.04 0.11 -0.24 -0.04 7.44 7.31 1vh5A1 TRP 3 HZ3 0.02 0.07 -0.07 -0.04 7.13 7.11 1vh5A1 TRP 3 HH2 0.02 -0.09 -0.25 -0.04 7.19 6.83 1vh5A1 LYS 4 H 0.20 0.68 0.49 -0.55 8.42 9.24 1vh5A1 LYS 4 HA 0.06 0.11 0.85 -0.75 4.32 4.58 1vh5A1 LYS 4 HB2 0.02 0.24 -0.14 -0.04 1.87 1.95 1vh5A1 LYS 4 HB3 0.00 -0.15 -0.03 -0.04 1.79 1.57 1vh5A1 LYS 4 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.32 1vh5A1 LYS 4 HG3 0.04 0.11 -0.11 -0.04 1.46 1.45 1vh5A1 LYS 4 HD2 0.01 0.06 -0.44 -0.04 1.69 1.27 1vh5A1 LYS 4 HD3 -0.00 -0.14 -0.19 -0.04 1.68 1.31 1vh5A1 LYS 4 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1vh5A1 LYS 4 HE3 -0.01 0.13 -0.03 -0.04 2.99 3.04 1vh5A1 ARG 5 H 0.10 0.30 0.22 -0.55 8.46 8.53 1vh5A1 ARG 5 HA -0.03 0.12 0.95 -0.75 4.34 4.63 1vh5A1 ARG 5 HB2 -0.15 -0.06 0.02 -0.04 1.90 1.68 1vh5A1 ARG 5 HB3 -0.10 -0.02 0.00 -0.04 1.80 1.64 1vh5A1 ARG 5 HG2 -0.14 -0.07 -0.04 -0.04 1.67 1.38 1vh5A1 ARG 5 HG3 -0.18 0.24 -0.12 -0.04 1.67 1.57 1vh5A1 ARG 5 HD2 -0.82 -0.10 -0.17 -0.04 3.22 2.09 1vh5A1 ARG 5 HD3 -0.33 -0.09 -0.07 -0.04 3.22 2.69 1vh5A1 LYS 6 H -0.03 0.14 0.13 -0.55 8.42 8.11 1vh5A1 LYS 6 HA -0.07 0.17 0.87 -0.75 4.32 4.54 1vh5A1 LYS 6 HB2 -0.00 0.04 0.01 -0.04 1.87 1.88 1vh5A1 LYS 6 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.76 1vh5A1 LYS 6 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1vh5A1 LYS 6 HG3 -0.05 -0.02 -0.10 -0.04 1.46 1.26 1vh5A1 LYS 6 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.64 1vh5A1 LYS 6 HD3 0.01 0.08 -0.00 -0.04 1.68 1.72 1vh5A1 LYS 6 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1vh5A1 LYS 6 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1vh5A1 ILE 7 H -0.16 0.31 0.16 -0.55 8.25 8.02 1vh5A1 ILE 7 HA -0.09 0.05 0.51 -0.75 4.18 3.90 1vh5A1 ILE 7 HB -0.14 0.11 -0.27 -0.04 1.89 1.56 1vh5A1 ILE 7 HG12 -0.14 0.05 -0.01 -0.04 1.49 1.35 1vh5A1 ILE 7 HG13 -0.08 -0.02 0.08 -0.04 1.21 1.15 1vh5A1 ILE 7 HG23 -0.31 0.00 -0.15 -0.04 0.93 0.43 1vh5A1 ILE 7 HD13 -0.12 0.02 -0.15 -0.04 0.88 0.59 1vh5A1 THR 8 H -0.08 0.11 0.12 -0.55 8.28 7.88 1vh5A1 THR 8 HA -0.07 0.24 0.84 -0.75 4.39 4.64 1vh5A1 THR 8 HB -0.04 -0.08 0.15 -0.04 4.32 4.31 1vh5A1 THR 8 HG23 -0.03 0.05 0.03 -0.04 1.22 1.22 1vh5A1 LEU 9 H -0.05 0.22 0.14 -0.55 8.37 8.13 1vh5A1 LEU 9 HA -0.07 0.12 0.43 -0.75 4.35 4.07 1vh5A1 LEU 9 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 1vh5A1 LEU 9 HB3 0.02 0.11 -0.06 -0.04 1.64 1.67 1vh5A1 LEU 9 HG -0.03 -0.02 -0.03 -0.04 1.64 1.52 1vh5A1 LEU 9 HD13 0.04 0.06 -0.14 -0.04 0.93 0.85 1vh5A1 LEU 9 HD23 0.04 0.01 -0.34 -0.04 0.89 0.56 1vh5A1 GLU 10 H -0.03 0.08 -0.12 -0.55 8.60 7.99 1vh5A1 GLU 10 HA -0.01 0.13 0.41 -0.75 4.29 4.07 1vh5A1 GLU 10 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 1vh5A1 GLU 10 HB3 -0.02 0.07 -0.10 -0.04 1.99 1.91 1vh5A1 GLU 10 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1vh5A1 GLU 10 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 1vh5A1 ALA 11 H -0.05 0.04 -0.25 -0.55 8.40 7.60 1vh5A1 ALA 11 HA -0.04 0.10 0.43 -0.75 4.34 4.07 1vh5A1 ALA 11 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1vh5A1 LEU 12 H -0.12 0.39 -0.23 -0.55 8.37 7.86 1vh5A1 LEU 12 HA -0.25 0.07 0.42 -0.75 4.35 3.84 1vh5A1 LEU 12 HB2 -0.26 0.12 0.07 -0.04 1.64 1.54 1vh5A1 LEU 12 HB3 -0.20 0.07 0.13 -0.04 1.64 1.60 1vh5A1 LEU 12 HG -1.48 -0.04 -0.08 -0.04 1.64 -0.01 1vh5A1 LEU 12 HD13 -0.62 0.00 -0.02 -0.04 0.93 0.26 1vh5A1 LEU 12 HD23 -0.43 -0.01 -0.10 -0.04 0.89 0.32 1vh5A1 ASN 13 H -0.03 0.60 -0.08 -0.55 8.53 8.47 1vh5A1 ASN 13 HA 0.13 0.01 0.42 -0.75 4.76 4.57 1vh5A1 ASN 13 HB2 0.03 0.09 0.16 -0.04 2.88 3.12 1vh5A1 ASN 13 HB3 0.05 -0.02 0.05 -0.04 2.79 2.83 1vh5A1 ASN 13 HD21 0.12 0.37 0.12 -0.04 7.03 7.60 1vh5A1 ASN 13 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 1vh5A1 ALA 14 H -0.02 0.36 -0.33 -0.55 8.40 7.86 1vh5A1 ALA 14 HA -0.00 0.01 0.46 -0.75 4.34 4.05 1vh5A1 ALA 14 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1vh5A1 MET 15 H -0.04 0.42 -0.45 -0.55 8.47 7.85 1vh5A1 MET 15 HA -0.04 0.04 0.28 -0.75 4.52 4.04 1vh5A1 MET 15 HB2 -0.06 0.13 0.10 -0.04 2.15 2.28 1vh5A1 MET 15 HB3 -0.07 -0.08 0.00 -0.04 2.03 1.85 1vh5A1 MET 15 HG2 -0.11 -0.05 0.04 -0.04 2.63 2.46 1vh5A1 MET 15 HG3 -0.11 0.22 0.15 -0.04 2.56 2.78 1vh5A1 MET 15 HE3 -0.21 -0.01 -0.02 -0.04 2.10 1.82 1vh5A1 GLY 16 H 0.02 0.35 -0.38 -0.55 8.43 7.87 1vh5A1 GLY 16 HA2 0.03 -0.03 0.26 -0.51 4.01 3.75 1vh5A1 GLY 16 HA3 0.05 0.04 0.19 -0.51 4.01 3.78 1vh5A1 GLU 17 H 0.01 0.42 -0.37 -0.55 8.60 8.11 1vh5A1 GLU 17 HA 0.02 -0.06 0.36 -0.75 4.29 3.86 1vh5A1 GLU 17 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1vh5A1 GLU 17 HB3 0.00 0.11 0.13 -0.04 1.99 2.18 1vh5A1 GLU 17 HG2 0.01 0.02 -0.28 -0.04 2.34 2.05 1vh5A1 GLU 17 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1vh5A1 GLY 18 H 0.03 0.10 0.24 -0.55 8.43 8.25 1vh5A1 GLY 18 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1vh5A1 GLY 18 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 1vh5A1 ASN 19 H 0.03 0.37 -0.10 -0.55 8.53 8.29 1vh5A1 ASN 19 HA -0.02 0.19 0.68 -0.75 4.76 4.87 1vh5A1 ASN 19 HB2 -0.01 -0.18 0.18 -0.04 2.88 2.83 1vh5A1 ASN 19 HB3 -0.01 0.15 -0.07 -0.04 2.79 2.82 1vh5A1 ASN 19 HD21 -0.01 0.54 0.10 -0.04 7.03 7.62 1vh5A1 ASN 19 HD22 -0.01 0.05 -0.23 -0.04 7.74 7.50 1vh5A1 MET 20 H 0.00 0.21 0.14 -0.55 8.47 8.27 1vh5A1 MET 20 HA 0.08 0.08 0.17 -0.75 4.52 4.10 1vh5A1 MET 20 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 1vh5A1 MET 20 HB3 0.02 0.01 0.07 -0.04 2.03 2.09 1vh5A1 MET 20 HG2 0.06 0.00 -0.16 -0.04 2.63 2.49 1vh5A1 MET 20 HG3 0.08 0.02 0.02 -0.04 2.56 2.64 1vh5A1 MET 20 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 1vh5A1 VAL 21 H 0.04 0.10 -0.13 -0.55 8.24 7.70 1vh5A1 VAL 21 HA 0.03 0.05 0.39 -0.75 4.13 3.84 1vh5A1 VAL 21 HB 0.05 -0.01 0.08 -0.04 2.12 2.20 1vh5A1 VAL 21 HG13 0.08 0.02 -0.14 -0.04 0.97 0.88 1vh5A1 VAL 21 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 1vh5A1 GLY 22 H 0.06 0.31 -0.11 -0.55 8.43 8.13 1vh5A1 GLY 22 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 1vh5A1 GLY 22 HA3 0.05 0.05 0.26 -0.51 4.01 3.87 1vh5A1 PHE 23 H 0.19 0.54 -0.03 -0.55 8.34 8.48 1vh5A1 PHE 23 HA -0.01 0.01 0.37 -0.75 4.62 4.23 1vh5A1 PHE 23 HB2 -0.01 -0.00 0.00 -0.04 3.15 3.09 1vh5A1 PHE 23 HB3 -0.02 0.05 0.07 -0.04 3.06 3.13 1vh5A1 PHE 23 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 1vh5A1 PHE 23 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.31 1vh5A1 PHE 23 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1vh5A1 LEU 24 H 0.08 0.51 -0.26 -0.55 8.37 8.16 1vh5A1 LEU 24 HA -0.16 0.10 0.67 -0.75 4.35 4.20 1vh5A1 LEU 24 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 1vh5A1 LEU 24 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.59 1vh5A1 LEU 24 HG 0.15 0.07 -0.01 -0.04 1.64 1.81 1vh5A1 LEU 24 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1vh5A1 LEU 24 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.73 1vh5A1 ASP 25 H -0.03 0.40 -0.44 -0.55 8.40 7.78 1vh5A1 ASP 25 HA -0.03 0.06 0.29 -0.75 4.63 4.20 1vh5A1 ASP 25 HB2 -0.07 -0.00 -0.15 -0.04 2.71 2.45 1vh5A1 ASP 25 HB3 -0.06 0.10 0.08 -0.04 2.70 2.77 1vh5A1 ILE 26 H -0.03 0.34 -0.10 -0.55 8.25 7.91 1vh5A1 ILE 26 HA -0.09 0.32 0.87 -0.75 4.18 4.53 1vh5A1 ILE 26 HB -0.05 -0.05 0.11 -0.04 1.89 1.86 1vh5A1 ILE 26 HG12 -0.07 0.01 -0.08 -0.04 1.49 1.30 1vh5A1 ILE 26 HG13 -0.04 0.05 -0.14 -0.04 1.21 1.04 1vh5A1 ILE 26 HG23 -0.26 -0.02 -0.22 -0.04 0.93 0.39 1vh5A1 ILE 26 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.64 1vh5A1 ARG 27 H -0.13 0.60 0.29 -0.55 8.46 8.67 1vh5A1 ARG 27 HA -0.00 0.14 0.85 -0.75 4.34 4.57 1vh5A1 ARG 27 HB2 -0.03 0.00 0.07 -0.04 1.90 1.89 1vh5A1 ARG 27 HB3 0.00 0.00 -0.06 -0.04 1.80 1.70 1vh5A1 ARG 27 HG2 -0.01 0.00 -0.34 -0.04 1.67 1.27 1vh5A1 ARG 27 HG3 -0.03 0.20 -0.13 -0.04 1.67 1.67 1vh5A1 ARG 27 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 1vh5A1 ARG 27 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.10 1vh5A1 PHE 28 H 0.20 0.15 0.08 -0.55 8.34 8.22 1vh5A1 PHE 28 HA -0.00 0.11 0.87 -0.75 4.62 4.85 1vh5A1 PHE 28 HB2 -0.04 -0.02 0.09 -0.04 3.15 3.14 1vh5A1 PHE 28 HB3 -0.05 -0.00 0.01 -0.04 3.06 2.98 1vh5A1 PHE 28 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.11 1vh5A1 PHE 28 HE2 -0.06 0.00 -0.13 -0.04 7.38 7.16 1vh5A1 PHE 28 HZ -0.06 0.15 -0.21 -0.04 7.32 7.15 1vh5A1 GLU 29 H 0.11 0.63 0.41 -0.55 8.60 9.20 1vh5A1 GLU 29 HA 0.07 0.18 0.86 -0.75 4.29 4.65 1vh5A1 GLU 29 HB2 0.08 -0.00 -0.12 -0.04 2.09 2.01 1vh5A1 GLU 29 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.96 1vh5A1 GLU 29 HG2 0.00 0.11 -0.28 -0.04 2.34 2.13 1vh5A1 GLU 29 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.13 1vh5A1 HIS 30 H 0.17 0.33 0.25 -0.55 8.41 8.62 1vh5A1 HIS 30 HA 0.05 0.11 0.67 -0.75 4.63 4.71 1vh5A1 HIS 30 HB2 0.04 0.15 -0.17 -0.04 3.26 3.24 1vh5A1 HIS 30 HB3 0.07 -0.08 0.01 -0.04 3.20 3.15 1vh5A1 HIS 30 HD2 0.10 -0.05 -0.20 -0.04 6.97 6.78 1vh5A1 HIS 30 HE1 0.06 0.02 -0.06 -0.04 7.75 7.72 1vh5A1 ILE 31 H -0.24 0.21 0.10 -0.55 8.25 7.77 1vh5A1 ILE 31 HA -0.10 0.21 0.99 -0.75 4.18 4.54 1vh5A1 ILE 31 HB -0.17 -0.04 0.23 -0.04 1.89 1.86 1vh5A1 ILE 31 HG12 -0.25 0.06 -0.04 -0.04 1.49 1.22 1vh5A1 ILE 31 HG13 -0.12 -0.16 -0.18 -0.04 1.21 0.70 1vh5A1 ILE 31 HG23 -0.38 0.06 0.00 -0.04 0.93 0.56 1vh5A1 ILE 31 HD13 -0.25 -0.01 -0.14 -0.04 0.88 0.44 1vh5A1 GLY 32 H -0.00 0.44 0.11 -0.55 8.43 8.43 1vh5A1 GLY 32 HA2 -0.02 0.17 0.80 -0.51 4.01 4.45 1vh5A1 GLY 32 HA3 0.16 -0.05 0.38 -0.51 4.01 3.99 1vh5A1 ASP 33 H 0.12 0.13 0.16 -0.55 8.40 8.27 1vh5A1 ASP 33 HA 0.17 0.09 0.51 -0.75 4.63 4.64 1vh5A1 ASP 33 HB2 0.04 -0.06 0.09 -0.04 2.71 2.74 1vh5A1 ASP 33 HB3 -0.02 0.19 -0.25 -0.04 2.70 2.58 1vh5A1 ASP 34 H 0.08 -0.10 -0.20 -0.55 8.40 7.63 1vh5A1 ASP 34 HA -0.43 0.17 0.89 -0.75 4.63 4.50 1vh5A1 ASP 34 HB2 -0.11 -0.02 0.21 -0.04 2.71 2.75 1vh5A1 ASP 34 HB3 -0.15 0.42 -0.04 -0.04 2.70 2.89 1vh5A1 THR 35 H 0.27 0.12 -0.01 -0.55 8.28 8.10 1vh5A1 THR 35 HA 0.28 0.40 0.87 -0.75 4.39 5.19 1vh5A1 THR 35 HB 0.23 0.05 0.08 -0.04 4.32 4.63 1vh5A1 THR 35 HG23 0.14 -0.01 -0.18 -0.04 1.22 1.13 1vh5A1 LEU 36 H 0.29 0.56 0.35 -0.55 8.37 9.02 1vh5A1 LEU 36 HA 0.19 0.22 0.97 -0.75 4.35 4.97 1vh5A1 LEU 36 HB2 0.27 0.05 -0.10 -0.04 1.64 1.83 1vh5A1 LEU 36 HB3 0.17 -0.04 0.09 -0.04 1.64 1.81 1vh5A1 LEU 36 HG 0.27 -0.03 -0.11 -0.04 1.64 1.73 1vh5A1 LEU 36 HD13 -0.12 0.05 0.10 -0.04 0.93 0.92 1vh5A1 LEU 36 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.65 1vh5A1 GLU 37 H 0.19 0.64 0.41 -0.55 8.60 9.29 1vh5A1 GLU 37 HA 0.12 0.43 1.30 -0.75 4.29 5.38 1vh5A1 GLU 37 HB2 0.16 -0.14 0.09 -0.04 2.09 2.17 1vh5A1 GLU 37 HB3 0.09 0.08 0.07 -0.04 1.99 2.19 1vh5A1 GLU 37 HG2 0.16 0.04 -0.05 -0.04 2.34 2.44 1vh5A1 GLU 37 HG3 0.28 -0.08 -0.20 -0.04 2.34 2.29 1vh5A1 ALA 38 H -0.02 0.56 0.38 -0.55 8.40 8.77 1vh5A1 ALA 38 HA -0.14 0.11 0.87 -0.75 4.34 4.43 1vh5A1 ALA 38 HB3 -0.65 -0.00 -0.14 -0.04 1.41 0.58 1vh5A1 THR 39 H -0.11 0.63 0.35 -0.55 8.28 8.60 1vh5A1 THR 39 HA -0.03 0.28 1.27 -0.75 4.39 5.15 1vh5A1 THR 39 HB -0.02 0.01 0.08 -0.04 4.32 4.35 1vh5A1 THR 39 HG23 0.00 -0.03 -0.15 -0.04 1.22 1.00 1vh5A1 MET 40 H -0.02 0.50 0.32 -0.55 8.47 8.72 1vh5A1 MET 40 HA -0.05 0.32 0.71 -0.75 4.52 4.76 1vh5A1 MET 40 HB2 -0.05 -0.03 -0.22 -0.04 2.15 1.80 1vh5A1 MET 40 HB3 -0.03 -0.12 -0.04 -0.04 2.03 1.80 1vh5A1 MET 40 HG2 -0.03 0.23 -0.17 -0.04 2.63 2.62 1vh5A1 MET 40 HG3 -0.04 0.16 -0.05 -0.04 2.56 2.59 1vh5A1 MET 40 HE3 -0.00 -0.05 -0.27 -0.04 2.10 1.74 1vh5A1 PRO 41 HA -0.02 0.12 0.63 -0.51 4.44 4.66 1vh5A1 PRO 41 HB2 -0.03 -0.04 -0.17 -0.04 2.28 2.00 1vh5A1 PRO 41 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1vh5A1 PRO 41 HG2 -0.05 -0.08 0.01 -0.04 2.03 1.86 1vh5A1 PRO 41 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 1vh5A1 PRO 41 HD2 -0.04 0.26 0.18 -0.04 3.68 4.04 1vh5A1 PRO 41 HD3 -0.04 0.27 0.18 -0.04 3.65 4.02 1vh5A1 VAL 42 H -0.01 0.71 0.14 -0.55 8.24 8.53 1vh5A1 VAL 42 HA -0.00 0.07 0.60 -0.75 4.13 4.04 1vh5A1 VAL 42 HB -0.00 -0.04 -0.17 -0.04 2.12 1.86 1vh5A1 VAL 42 HG13 0.01 -0.02 -0.38 -0.04 0.97 0.53 1vh5A1 VAL 42 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.66 1vh5A1 ASP 43 H -0.02 0.18 -0.12 -0.55 8.40 7.89 1vh5A1 ASP 43 HA -0.02 0.24 0.60 -0.75 4.63 4.70 1vh5A1 ASP 43 HB2 -0.04 -0.04 0.14 -0.04 2.71 2.73 1vh5A1 ASP 43 HB3 -0.03 0.10 -0.26 -0.04 2.70 2.47 1vh5A1 SER 44 H -0.04 0.21 0.12 -0.55 8.46 8.21 1vh5A1 SER 44 HA -0.02 0.11 0.23 -0.75 4.49 4.05 1vh5A1 SER 44 HB2 -0.03 0.06 0.09 -0.04 3.95 4.03 1vh5A1 SER 44 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 1vh5A1 ARG 45 H -0.07 0.02 -0.39 -0.55 8.46 7.46 1vh5A1 ARG 45 HA -0.04 0.17 0.61 -0.75 4.34 4.33 1vh5A1 ARG 45 HB2 -0.17 0.02 -0.02 -0.04 1.90 1.69 1vh5A1 ARG 45 HB3 -0.19 0.03 0.03 -0.04 1.80 1.62 1vh5A1 ARG 45 HG2 -0.22 0.02 -0.02 -0.04 1.67 1.40 1vh5A1 ARG 45 HG3 -0.18 -0.13 -0.05 -0.04 1.67 1.27 1vh5A1 ARG 45 HD2 -0.41 0.04 0.03 -0.04 3.22 2.84 1vh5A1 ARG 45 HD3 -1.20 0.08 -0.00 -0.04 3.22 2.06 1vh5A1 THR 46 H -0.03 0.28 -0.20 -0.55 8.28 7.78 1vh5A1 THR 46 HA -0.01 0.20 0.91 -0.75 4.39 4.73 1vh5A1 THR 46 HB 0.00 -0.12 0.20 -0.04 4.32 4.35 1vh5A1 THR 46 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 1vh5A1 LYS 47 H 0.01 0.27 -0.08 -0.55 8.42 8.06 1vh5A1 LYS 47 HA 0.05 0.09 0.79 -0.75 4.32 4.50 1vh5A1 LYS 47 HB2 0.00 0.00 -0.08 -0.04 1.87 1.76 1vh5A1 LYS 47 HB3 0.01 0.06 -0.12 -0.04 1.79 1.70 1vh5A1 LYS 47 HG2 0.01 0.01 -0.59 -0.04 1.46 0.85 1vh5A1 LYS 47 HG3 0.00 -0.11 -0.36 -0.04 1.46 0.96 1vh5A1 LYS 47 HD2 -0.01 -0.15 -0.47 -0.04 1.69 1.02 1vh5A1 LYS 47 HD3 -0.00 -0.02 -0.17 -0.04 1.68 1.45 1vh5A1 LYS 47 HE2 0.00 0.25 -0.11 -0.04 2.99 3.09 1vh5A1 LYS 47 HE3 -0.00 -0.03 -0.48 -0.04 2.99 2.44 1vh5A1 GLN 48 H 0.04 0.60 0.20 -0.55 8.47 8.76 1vh5A1 GLN 48 HA 0.11 0.20 0.72 -0.75 4.36 4.65 1vh5A1 GLN 48 HB2 -0.02 0.03 0.17 -0.04 2.15 2.28 1vh5A1 GLN 48 HB3 -0.25 -0.04 0.12 -0.04 2.02 1.80 1vh5A1 GLN 48 HG2 -0.13 -0.04 -0.01 -0.04 2.40 2.17 1vh5A1 GLN 48 HG3 -0.02 0.26 -0.13 -0.04 2.39 2.46 1vh5A1 GLN 48 HE21 0.15 0.03 -0.05 -0.04 6.97 7.06 1vh5A1 GLN 48 HE22 0.01 0.03 -0.03 -0.04 7.69 7.67 1vh5A1 PRO 49 HA -0.22 0.14 0.31 -0.51 4.44 4.16 1vh5A1 PRO 49 HB2 -1.23 0.02 -0.00 -0.04 2.28 1.02 1vh5A1 PRO 49 HB3 -0.44 0.06 0.12 -0.04 2.02 1.73 1vh5A1 PRO 49 HG2 -0.19 0.05 0.08 -0.04 2.03 1.93 1vh5A1 PRO 49 HG3 -0.14 0.09 0.09 -0.04 2.03 2.02 1vh5A1 PRO 49 HD2 -0.09 0.08 0.18 -0.04 3.68 3.81 1vh5A1 PRO 49 HD3 -0.03 0.13 0.23 -0.04 3.65 3.95 1vh5A1 PHE 50 H -0.05 -0.01 -0.57 -0.55 8.34 7.16 1vh5A1 PHE 50 HA -0.01 0.24 0.78 -0.75 4.62 4.87 1vh5A1 PHE 50 HB2 -0.03 -0.05 0.01 -0.04 3.15 3.04 1vh5A1 PHE 50 HB3 -0.02 0.04 0.12 -0.04 3.06 3.17 1vh5A1 PHE 50 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 1vh5A1 PHE 50 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.31 1vh5A1 PHE 50 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 1vh5A1 GLY 51 H 0.00 0.48 -0.15 -0.55 8.43 8.21 1vh5A1 GLY 51 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1vh5A1 GLY 51 HA3 0.03 0.12 0.40 -0.51 4.01 4.04 1vh5A1 LEU 52 H 0.06 -0.06 -0.24 -0.55 8.37 7.59 1vh5A1 LEU 52 HA 0.02 0.31 1.03 -0.75 4.35 4.96 1vh5A1 LEU 52 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.49 1vh5A1 LEU 52 HB3 0.00 -0.02 0.14 -0.04 1.64 1.72 1vh5A1 LEU 52 HG 0.06 0.01 -0.20 -0.04 1.64 1.47 1vh5A1 LEU 52 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1vh5A1 LEU 52 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 1vh5A1 LEU 53 H 0.01 0.61 0.29 -0.55 8.37 8.74 1vh5A1 LEU 53 HA 0.03 0.13 0.46 -0.75 4.35 4.22 1vh5A1 LEU 53 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 1vh5A1 LEU 53 HB3 -0.00 -0.12 0.13 -0.04 1.64 1.61 1vh5A1 LEU 53 HG 0.02 0.08 -0.31 -0.04 1.64 1.39 1vh5A1 LEU 53 HD13 0.02 0.05 -0.01 -0.04 0.93 0.94 1vh5A1 LEU 53 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1vh5A1 HIS 54 H 0.12 0.88 0.45 -0.55 8.41 9.32 1vh5A1 HIS 54 HA -0.04 0.02 0.48 -0.75 4.63 4.35 1vh5A1 HIS 54 HB2 -0.01 0.17 -0.27 -0.04 3.26 3.11 1vh5A1 HIS 54 HB3 -0.01 -0.15 0.07 -0.04 3.20 3.06 1vh5A1 HIS 54 HD2 -0.01 0.16 -0.11 -0.04 6.97 6.97 1vh5A1 HIS 54 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 1vh5A1 GLY 55 H -0.24 0.19 0.19 -0.55 8.43 8.03 1vh5A1 GLY 55 HA2 -0.31 0.10 0.29 -0.51 4.01 3.58 1vh5A1 GLY 55 HA3 -0.51 0.09 0.32 -0.51 4.01 3.40 1vh5A1 GLY 56 H 0.68 0.09 -0.20 -0.55 8.43 8.45 1vh5A1 GLY 56 HA2 0.14 0.09 0.46 -0.51 4.01 4.19 1vh5A1 GLY 56 HA3 0.10 0.10 0.21 -0.51 4.01 3.91 1vh5A1 ALA 57 H 0.10 0.21 -0.30 -0.55 8.40 7.86 1vh5A1 ALA 57 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1vh5A1 ALA 57 HB3 0.01 0.06 0.13 -0.04 1.41 1.58 1vh5A1 SER 58 H 0.06 0.38 -0.23 -0.55 8.46 8.12 1vh5A1 SER 58 HA 0.03 0.03 0.27 -0.75 4.49 4.07 1vh5A1 SER 58 HB2 0.15 0.20 0.05 -0.04 3.95 4.31 1vh5A1 SER 58 HB3 0.08 -0.05 -0.09 -0.04 3.93 3.83 1vh5A1 VAL 59 H 0.10 0.35 -0.35 -0.55 8.24 7.79 1vh5A1 VAL 59 HA 0.05 0.00 0.40 -0.75 4.13 3.83 1vh5A1 VAL 59 HB 0.08 0.10 0.08 -0.04 2.12 2.34 1vh5A1 VAL 59 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1vh5A1 VAL 59 HG23 0.12 0.05 -0.08 -0.04 0.95 0.99 1vh5A1 VAL 60 H 0.03 0.62 -0.11 -0.55 8.24 8.23 1vh5A1 VAL 60 HA 0.02 -0.00 0.46 -0.75 4.13 3.85 1vh5A1 VAL 60 HB 0.00 0.15 0.14 -0.04 2.12 2.37 1vh5A1 VAL 60 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 1vh5A1 VAL 60 HG23 -0.00 0.06 -0.00 -0.04 0.95 0.96 1vh5A1 LEU 61 H 0.01 0.60 -0.28 -0.55 8.37 8.15 1vh5A1 LEU 61 HA -0.04 0.01 0.28 -0.75 4.35 3.85 1vh5A1 LEU 61 HB2 -0.02 0.04 -0.03 -0.04 1.64 1.58 1vh5A1 LEU 61 HB3 -0.00 0.12 0.07 -0.04 1.64 1.78 1vh5A1 LEU 61 HG -0.03 -0.04 -0.29 -0.04 1.64 1.23 1vh5A1 LEU 61 HD13 -0.12 0.00 -0.21 -0.04 0.93 0.56 1vh5A1 LEU 61 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1vh5A1 ALA 62 H 0.02 0.58 -0.15 -0.55 8.40 8.31 1vh5A1 ALA 62 HA 0.03 -0.02 0.22 -0.75 4.34 3.81 1vh5A1 ALA 62 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1vh5A1 GLU 63 H 0.03 0.75 -0.17 -0.55 8.60 8.66 1vh5A1 GLU 63 HA 0.03 -0.02 0.37 -0.75 4.29 3.92 1vh5A1 GLU 63 HB2 0.04 -0.00 0.02 -0.04 2.09 2.11 1vh5A1 GLU 63 HB3 0.02 0.08 0.03 -0.04 1.99 2.09 1vh5A1 GLU 63 HG2 0.02 0.01 -0.17 -0.04 2.34 2.17 1vh5A1 GLU 63 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 1vh5A1 SER 64 H 0.01 0.67 -0.23 -0.55 8.46 8.36 1vh5A1 SER 64 HA 0.04 -0.01 0.40 -0.75 4.49 4.16 1vh5A1 SER 64 HB2 -0.02 0.13 0.07 -0.04 3.95 4.09 1vh5A1 SER 64 HB3 0.06 -0.07 -0.07 -0.04 3.93 3.81 1vh5A1 ILE 65 H 0.01 0.55 -0.25 -0.55 8.25 8.01 1vh5A1 ILE 65 HA 0.28 0.04 0.40 -0.75 4.18 4.14 1vh5A1 ILE 65 HB 0.02 0.06 0.03 -0.04 1.89 1.96 1vh5A1 ILE 65 HG12 -0.19 -0.07 -0.15 -0.04 1.49 1.04 1vh5A1 ILE 65 HG13 -0.11 0.14 -0.04 -0.04 1.21 1.15 1vh5A1 ILE 65 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.79 1vh5A1 ILE 65 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.68 1vh5A1 GLY 66 H -0.03 0.68 -0.06 -0.55 8.43 8.48 1vh5A1 GLY 66 HA2 -0.50 -0.00 0.22 -0.51 4.01 3.21 1vh5A1 GLY 66 HA3 -0.13 0.05 0.19 -0.51 4.01 3.62 1vh5A1 SER 67 H -0.05 0.64 -0.29 -0.55 8.46 8.21 1vh5A1 SER 67 HA -0.03 -0.01 0.37 -0.75 4.49 4.07 1vh5A1 SER 67 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 1vh5A1 SER 67 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.82 1vh5A1 VAL 68 H -0.05 0.39 -0.26 -0.55 8.24 7.76 1vh5A1 VAL 68 HA -0.04 0.05 0.43 -0.75 4.13 3.80 1vh5A1 VAL 68 HB -0.10 0.00 0.14 -0.04 2.12 2.12 1vh5A1 VAL 68 HG13 -0.39 -0.02 -0.19 -0.04 0.97 0.33 1vh5A1 VAL 68 HG23 -0.17 0.03 0.03 -0.04 0.95 0.80 1vh5A1 ALA 69 H -0.28 0.61 -0.14 -0.55 8.40 8.05 1vh5A1 ALA 69 HA -0.12 0.01 0.24 -0.75 4.34 3.72 1vh5A1 ALA 69 HB3 -0.89 0.00 -0.05 -0.04 1.41 0.43 1vh5A1 GLY 70 H -0.44 0.56 -0.35 -0.55 8.43 7.65 1vh5A1 GLY 70 HA2 0.63 0.01 0.22 -0.51 4.01 4.36 1vh5A1 GLY 70 HA3 0.22 0.01 0.14 -0.51 4.01 3.88 1vh5A1 TYR 71 H 0.14 0.48 -0.21 -0.55 8.29 8.15 1vh5A1 TYR 71 HA 0.04 -0.02 0.34 -0.75 4.56 4.17 1vh5A1 TYR 71 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 1vh5A1 TYR 71 HB3 -0.06 0.10 0.17 -0.04 2.98 3.15 1vh5A1 TYR 71 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.99 1vh5A1 TYR 71 HE2 -0.05 0.03 -0.07 -0.04 6.85 6.73 1vh5A1 LEU 72 H 0.07 0.56 -0.26 -0.55 8.37 8.19 1vh5A1 LEU 72 HA -0.25 0.03 0.31 -0.75 4.35 3.68 1vh5A1 LEU 72 HB2 0.02 0.11 0.06 -0.04 1.64 1.78 1vh5A1 LEU 72 HB3 -0.11 -0.07 0.12 -0.04 1.64 1.54 1vh5A1 LEU 72 HG -0.09 0.18 -0.02 -0.04 1.64 1.66 1vh5A1 LEU 72 HD13 -0.73 -0.04 -0.11 -0.04 0.93 0.01 1vh5A1 LEU 72 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.51 1vh5A1 CYS 73 H 0.21 0.39 -0.70 -0.55 8.50 7.85 1vh5A1 CYS 73 HA 0.19 0.01 0.80 -0.75 4.58 4.82 1vh5A1 CYS 73 HB2 0.37 0.06 0.04 -0.04 2.97 3.39 1vh5A1 CYS 73 HB3 0.14 -0.04 0.14 -0.04 2.97 3.16 1vh5A1 THR 74 H -0.05 0.50 -0.27 -0.55 8.28 7.92 1vh5A1 THR 74 HA 0.00 0.14 0.79 -0.75 4.39 4.56 1vh5A1 THR 74 HB -0.00 -0.14 0.03 -0.04 4.32 4.17 1vh5A1 THR 74 HG23 0.06 0.04 -0.25 -0.04 1.22 1.04 1vh5A1 GLU 75 H -0.02 0.14 0.12 -0.55 8.60 8.30 1vh5A1 GLU 75 HA -0.07 0.25 0.81 -0.75 4.29 4.52 1vh5A1 GLU 75 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 1vh5A1 GLU 75 HB3 -0.02 0.14 -0.20 -0.04 1.99 1.87 1vh5A1 GLU 75 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.25 1vh5A1 GLU 75 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.13 1vh5A1 GLY 76 H -0.02 0.13 0.14 -0.55 8.43 8.14 1vh5A1 GLY 76 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1vh5A1 GLY 76 HA3 0.00 -0.03 0.48 -0.51 4.01 3.95 1vh5A1 GLU 77 H 0.02 0.09 0.20 -0.55 8.60 8.36 1vh5A1 GLU 77 HA 0.05 0.17 0.64 -0.75 4.29 4.40 1vh5A1 GLU 77 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1vh5A1 GLU 77 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 1vh5A1 GLU 77 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1vh5A1 GLU 77 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1vh5A1 GLN 78 H 0.02 0.28 -0.21 -0.55 8.47 8.02 1vh5A1 GLN 78 HA 0.03 0.15 0.71 -0.75 4.36 4.50 1vh5A1 GLN 78 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 1vh5A1 GLN 78 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1vh5A1 GLN 78 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1vh5A1 GLN 78 HG3 0.01 -0.03 0.13 -0.04 2.39 2.46 1vh5A1 GLN 78 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 1vh5A1 GLN 78 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 1vh5A1 LYS 79 H 0.05 0.54 0.39 -0.55 8.42 8.86 1vh5A1 LYS 79 HA 0.20 0.16 0.59 -0.75 4.32 4.52 1vh5A1 LYS 79 HB2 0.05 -0.09 -0.02 -0.04 1.87 1.78 1vh5A1 LYS 79 HB3 0.07 -0.03 0.13 -0.04 1.79 1.92 1vh5A1 LYS 79 HG2 0.11 0.10 -0.11 -0.04 1.46 1.52 1vh5A1 LYS 79 HG3 0.07 0.17 -0.41 -0.04 1.46 1.25 1vh5A1 LYS 79 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 1vh5A1 LYS 79 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1vh5A1 LYS 79 HE2 0.03 0.08 -0.05 -0.04 2.99 3.01 1vh5A1 LYS 79 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1vh5A1 VAL 80 H 0.12 0.20 0.15 -0.55 8.24 8.16 1vh5A1 VAL 80 HA 0.07 0.34 1.07 -0.75 4.13 4.85 1vh5A1 VAL 80 HB 0.13 -0.03 -0.10 -0.04 2.12 2.08 1vh5A1 VAL 80 HG13 0.15 -0.00 -0.41 -0.04 0.97 0.66 1vh5A1 VAL 80 HG23 0.12 -0.04 -0.16 -0.04 0.95 0.84 1vh5A1 VAL 81 H 0.07 0.64 0.28 -0.55 8.24 8.68 1vh5A1 VAL 81 HA 0.05 0.13 0.84 -0.75 4.13 4.39 1vh5A1 VAL 81 HB 0.05 0.00 0.07 -0.04 2.12 2.19 1vh5A1 VAL 81 HG13 0.04 0.04 -0.07 -0.04 0.97 0.94 1vh5A1 VAL 81 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.73 1vh5A1 GLY 82 H 0.05 0.14 0.10 -0.55 8.43 8.18 1vh5A1 GLY 82 HA2 0.10 0.08 0.64 -0.51 4.01 4.32 1vh5A1 GLY 82 HA3 0.06 0.01 0.30 -0.51 4.01 3.87 1vh5A1 LEU 83 H 0.10 0.64 0.48 -0.55 8.37 9.04 1vh5A1 LEU 83 HA 0.06 0.17 0.94 -0.75 4.35 4.77 1vh5A1 LEU 83 HB2 0.09 0.02 0.06 -0.04 1.64 1.76 1vh5A1 LEU 83 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1vh5A1 LEU 83 HG 0.12 -0.01 -0.11 -0.04 1.64 1.60 1vh5A1 LEU 83 HD13 0.18 -0.00 -0.14 -0.04 0.93 0.93 1vh5A1 LEU 83 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1vh5A1 GLU 84 H 0.07 0.38 0.35 -0.55 8.60 8.85 1vh5A1 GLU 84 HA 0.04 0.15 0.81 -0.75 4.29 4.54 1vh5A1 GLU 84 HB2 0.03 0.02 -0.23 -0.04 2.09 1.87 1vh5A1 GLU 84 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 1vh5A1 GLU 84 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 1vh5A1 GLU 84 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1vh5A1 ILE 85 H 0.04 0.29 0.22 -0.55 8.25 8.25 1vh5A1 ILE 85 HA 0.06 0.33 0.98 -0.75 4.18 4.79 1vh5A1 ILE 85 HB 0.06 -0.02 -0.07 -0.04 1.89 1.82 1vh5A1 ILE 85 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.31 1vh5A1 ILE 85 HG13 0.05 0.18 0.11 -0.04 1.21 1.52 1vh5A1 ILE 85 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 1vh5A1 ILE 85 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.76 1vh5A1 ASN 86 H 0.03 0.59 0.41 -0.55 8.53 9.02 1vh5A1 ASN 86 HA -0.00 0.14 0.77 -0.75 4.76 4.91 1vh5A1 ASN 86 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 1vh5A1 ASN 86 HB3 0.01 0.06 -0.09 -0.04 2.79 2.73 1vh5A1 ASN 86 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.92 1vh5A1 ASN 86 HD22 0.02 -0.01 -0.20 -0.04 7.74 7.51 1vh5A1 ALA 87 H -0.06 0.30 0.22 -0.55 8.40 8.31 1vh5A1 ALA 87 HA -0.07 0.30 0.89 -0.75 4.34 4.71 1vh5A1 ALA 87 HB3 -0.12 -0.00 -0.15 -0.04 1.41 1.10 1vh5A1 ASN 88 H -0.10 0.67 0.36 -0.55 8.53 8.91 1vh5A1 ASN 88 HA -0.19 0.17 0.95 -0.75 4.76 4.93 1vh5A1 ASN 88 HB2 -0.06 0.02 0.07 -0.04 2.88 2.87 1vh5A1 ASN 88 HB3 -0.06 -0.06 0.12 -0.04 2.79 2.75 1vh5A1 ASN 88 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 1vh5A1 ASN 88 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 1vh5A1 HIS 89 H -0.11 0.20 0.09 -0.55 8.41 8.05 1vh5A1 HIS 89 HA -0.02 0.18 0.85 -0.75 4.63 4.88 1vh5A1 HIS 89 HB2 -0.01 0.00 0.20 -0.04 3.26 3.42 1vh5A1 HIS 89 HB3 -0.01 0.04 0.04 -0.04 3.20 3.24 1vh5A1 HIS 89 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 1vh5A1 HIS 89 HE1 0.03 0.15 -0.04 -0.04 7.75 7.85 1vh5A1 VAL 90 H 0.04 0.51 0.18 -0.55 8.24 8.42 1vh5A1 VAL 90 HA 0.02 0.21 0.96 -0.75 4.13 4.56 1vh5A1 VAL 90 HB 0.00 0.00 0.03 -0.04 2.12 2.11 1vh5A1 VAL 90 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1vh5A1 VAL 90 HG23 -0.02 0.05 -0.29 -0.04 0.95 0.65 1vh5A1 ARG 91 H 0.02 0.42 0.27 -0.55 8.46 8.61 1vh5A1 ARG 91 HA 0.01 0.06 0.64 -0.75 4.34 4.29 1vh5A1 ARG 91 HB2 0.01 0.08 -0.05 -0.04 1.90 1.90 1vh5A1 ARG 91 HB3 0.01 0.05 0.14 -0.04 1.80 1.96 1vh5A1 ARG 91 HG2 0.01 0.31 -0.09 -0.04 1.67 1.86 1vh5A1 ARG 91 HG3 0.01 -0.07 0.11 -0.04 1.67 1.68 1vh5A1 ARG 91 HD2 0.03 -0.03 -0.16 -0.04 3.22 3.02 1vh5A1 ARG 91 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1vh5A1 SER 92 H 0.00 0.11 0.12 -0.55 8.46 8.15 1vh5A1 SER 92 HA -0.01 0.11 0.65 -0.75 4.49 4.48 1vh5A1 SER 92 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1vh5A1 SER 92 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1vh5A1 ALA 93 H -0.00 0.20 0.27 -0.55 8.40 8.32 1vh5A1 ALA 93 HA 0.01 0.15 0.65 -0.75 4.34 4.40 1vh5A1 ALA 93 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1vh5A1 ARG 94 H 0.01 0.05 0.22 -0.55 8.46 8.18 1vh5A1 ARG 94 HA 0.01 0.23 1.12 -0.75 4.34 4.94 1vh5A1 ARG 94 HB2 0.01 0.15 0.13 -0.04 1.90 2.15 1vh5A1 ARG 94 HB3 0.01 -0.05 -0.20 -0.04 1.80 1.52 1vh5A1 ARG 94 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 1vh5A1 ARG 94 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.54 1vh5A1 ARG 94 HD2 0.01 -0.02 -0.37 -0.04 3.22 2.79 1vh5A1 ARG 94 HD3 0.01 0.06 -0.04 -0.04 3.22 3.21 1vh5A1 GLU 95 H 0.01 0.04 0.24 -0.55 8.60 8.34 1vh5A1 GLU 95 HA 0.00 0.29 0.67 -0.75 4.29 4.50 1vh5A1 GLU 95 HB2 0.00 -0.04 0.20 -0.04 2.09 2.20 1vh5A1 GLU 95 HB3 0.00 0.16 -0.21 -0.04 1.99 1.91 1vh5A1 GLU 95 HG2 0.01 -0.16 -0.02 -0.04 2.34 2.13 1vh5A1 GLU 95 HG3 0.01 0.01 -0.15 -0.04 2.34 2.16 1vh5A1 GLY 96 H -0.00 0.16 0.21 -0.55 8.43 8.25 1vh5A1 GLY 96 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 1vh5A1 GLY 96 HA3 0.00 0.03 0.54 -0.51 4.01 4.07 1vh5A1 ARG 97 H 0.01 0.19 0.27 -0.55 8.46 8.37 1vh5A1 ARG 97 HA -0.00 0.19 0.96 -0.75 4.34 4.74 1vh5A1 ARG 97 HB2 0.00 -0.04 0.01 -0.04 1.90 1.83 1vh5A1 ARG 97 HB3 -0.01 0.06 -0.07 -0.04 1.80 1.74 1vh5A1 ARG 97 HG2 -0.01 0.04 -0.22 -0.04 1.67 1.43 1vh5A1 ARG 97 HG3 -0.01 -0.13 -0.26 -0.04 1.67 1.24 1vh5A1 ARG 97 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.08 1vh5A1 ARG 97 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.08 1vh5A1 VAL 98 H 0.00 0.60 0.28 -0.55 8.24 8.58 1vh5A1 VAL 98 HA 0.04 0.22 1.05 -0.75 4.13 4.69 1vh5A1 VAL 98 HB 0.03 0.02 -0.03 -0.04 2.12 2.10 1vh5A1 VAL 98 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.79 1vh5A1 VAL 98 HG23 0.01 0.02 -0.11 -0.04 0.95 0.82 1vh5A1 ARG 99 H 0.10 0.65 0.34 -0.55 8.46 9.00 1vh5A1 ARG 99 HA 0.03 0.27 1.11 -0.75 4.34 4.99 1vh5A1 ARG 99 HB2 0.05 -0.01 -0.13 -0.04 1.90 1.77 1vh5A1 ARG 99 HB3 0.13 -0.03 0.10 -0.04 1.80 1.96 1vh5A1 ARG 99 HG2 0.10 0.04 -0.36 -0.04 1.67 1.41 1vh5A1 ARG 99 HG3 0.04 -0.00 -0.14 -0.04 1.67 1.53 1vh5A1 ARG 99 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.07 1vh5A1 ARG 99 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.06 1vh5A1 GLY 100 H 0.02 0.68 0.36 -0.55 8.43 8.95 1vh5A1 GLY 100 HA2 0.09 0.28 1.02 -0.51 4.01 4.89 1vh5A1 GLY 100 HA3 0.04 -0.04 0.29 -0.51 4.01 3.79 1vh5A1 VAL 101 H 0.17 0.69 0.37 -0.55 8.24 8.92 1vh5A1 VAL 101 HA 0.16 0.17 0.97 -0.75 4.13 4.67 1vh5A1 VAL 101 HB 0.32 -0.04 0.21 -0.04 2.12 2.58 1vh5A1 VAL 101 HG13 0.15 -0.00 -0.11 -0.04 0.97 0.97 1vh5A1 VAL 101 HG23 0.16 0.01 -0.14 -0.04 0.95 0.95 1vh5A1 CYS 102 H 0.18 0.58 0.36 -0.55 8.50 9.08 1vh5A1 CYS 102 HA 0.21 0.36 1.05 -0.75 4.58 5.44 1vh5A1 CYS 102 HB2 0.11 -0.08 -0.08 -0.04 2.97 2.88 1vh5A1 CYS 102 HB3 0.15 0.03 0.18 -0.04 2.97 3.29 1vh5A1 LYS 103 H 0.29 0.63 0.45 -0.55 8.42 9.23 1vh5A1 LYS 103 HA 0.31 0.28 0.92 -0.75 4.32 5.07 1vh5A1 LYS 103 HB2 0.10 0.13 0.17 -0.04 1.87 2.23 1vh5A1 LYS 103 HB3 0.15 -0.09 -0.06 -0.04 1.79 1.75 1vh5A1 LYS 103 HG2 0.13 -0.06 0.07 -0.04 1.46 1.56 1vh5A1 LYS 103 HG3 0.07 0.09 -0.33 -0.04 1.46 1.25 1vh5A1 LYS 103 HD2 0.05 0.06 -0.01 -0.04 1.69 1.76 1vh5A1 LYS 103 HD3 0.09 -0.06 -0.03 -0.04 1.68 1.64 1vh5A1 LYS 103 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.91 1vh5A1 LYS 103 HE3 0.03 0.07 -0.05 -0.04 2.99 3.00 1vh5A1 PRO 104 HA -0.72 0.06 0.77 -0.51 4.44 4.04 1vh5A1 PRO 104 HB2 -0.52 -0.03 -0.11 -0.04 2.28 1.58 1vh5A1 PRO 104 HB3 -1.08 0.05 0.03 -0.04 2.02 0.97 1vh5A1 PRO 104 HG2 -0.17 0.01 0.10 -0.04 2.03 1.93 1vh5A1 PRO 104 HG3 -0.23 0.08 0.07 -0.04 2.03 1.91 1vh5A1 PRO 104 HD2 0.03 0.15 0.33 -0.04 3.68 4.14 1vh5A1 PRO 104 HD3 0.18 0.17 0.19 -0.04 3.65 4.14 1vh5A1 LEU 105 H -0.31 0.68 0.46 -0.55 8.37 8.67 1vh5A1 LEU 105 HA -0.07 0.18 0.85 -0.75 4.35 4.56 1vh5A1 LEU 105 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.50 1vh5A1 LEU 105 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 1vh5A1 LEU 105 HG 0.00 -0.05 -0.17 -0.04 1.64 1.38 1vh5A1 LEU 105 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1vh5A1 LEU 105 HD23 0.00 0.04 -0.06 -0.04 0.89 0.83 1vh5A1 HIS 106 H -0.31 0.39 0.32 -0.55 8.41 8.27 1vh5A1 HIS 106 HA -0.16 0.14 0.66 -0.75 4.63 4.53 1vh5A1 HIS 106 HB2 -0.10 0.12 -0.18 -0.04 3.26 3.07 1vh5A1 HIS 106 HB3 -0.13 -0.15 0.04 -0.04 3.20 2.92 1vh5A1 HIS 106 HD2 -0.01 -0.05 -0.31 -0.04 6.97 6.56 1vh5A1 HIS 106 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 1vh5A1 LEU 107 H -0.42 0.24 0.04 -0.55 8.37 7.69 1vh5A1 LEU 107 HA -0.37 0.14 0.97 -0.75 4.35 4.34 1vh5A1 LEU 107 HB2 -0.24 -0.02 0.20 -0.04 1.64 1.54 1vh5A1 LEU 107 HB3 -0.19 0.15 0.10 -0.04 1.64 1.66 1vh5A1 LEU 107 HG -0.46 -0.16 -0.27 -0.04 1.64 0.70 1vh5A1 LEU 107 HD13 -0.21 0.03 -0.01 -0.04 0.93 0.70 1vh5A1 LEU 107 HD23 -0.48 0.04 -0.00 -0.04 0.89 0.41 1vh5A1 GLY 108 H -0.44 0.52 0.21 -0.55 8.43 8.17 1vh5A1 GLY 108 HA2 -0.21 0.14 0.64 -0.51 4.01 4.07 1vh5A1 GLY 108 HA3 -0.12 -0.09 0.39 -0.51 4.01 3.68 1vh5A1 SER 109 H 0.01 0.10 0.20 -0.55 8.46 8.22 1vh5A1 SER 109 HA -0.03 0.24 0.63 -0.75 4.49 4.58 1vh5A1 SER 109 HB2 -0.01 0.03 0.10 -0.04 3.95 4.04 1vh5A1 SER 109 HB3 -0.01 0.03 0.12 -0.04 3.93 4.04 1vh5A1 ARG 110 H 0.03 -0.12 -0.05 -0.55 8.46 7.77 1vh5A1 ARG 110 HA -0.11 0.30 0.97 -0.75 4.34 4.76 1vh5A1 ARG 110 HB2 0.13 -0.05 0.05 -0.04 1.90 2.00 1vh5A1 ARG 110 HB3 -0.17 0.03 0.06 -0.04 1.80 1.67 1vh5A1 ARG 110 HG2 -0.01 0.07 -0.03 -0.04 1.67 1.65 1vh5A1 ARG 110 HG3 0.01 -0.07 -0.28 -0.04 1.67 1.29 1vh5A1 ARG 110 HD2 0.10 -0.02 -0.01 -0.04 3.22 3.26 1vh5A1 ARG 110 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 1vh5A1 HIS 111 H 0.08 -0.00 0.09 -0.55 8.41 8.04 1vh5A1 HIS 111 HA 0.07 0.25 0.93 -0.75 4.63 5.13 1vh5A1 HIS 111 HB2 0.12 -0.11 -0.03 -0.04 3.26 3.20 1vh5A1 HIS 111 HB3 0.09 0.10 0.10 -0.04 3.20 3.45 1vh5A1 HIS 111 HD2 0.05 0.05 -0.03 -0.04 6.97 7.00 1vh5A1 HIS 111 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 1vh5A1 GLN 112 H 0.18 0.56 0.35 -0.55 8.47 9.02 1vh5A1 GLN 112 HA -0.09 0.20 0.88 -0.75 4.36 4.59 1vh5A1 GLN 112 HB2 0.24 -0.11 -0.04 -0.04 2.15 2.20 1vh5A1 GLN 112 HB3 -0.29 0.11 0.13 -0.04 2.02 1.94 1vh5A1 GLN 112 HG2 -0.02 0.07 -0.07 -0.04 2.40 2.34 1vh5A1 GLN 112 HG3 0.08 -0.15 -0.55 -0.04 2.39 1.73 1vh5A1 GLN 112 HE21 0.27 0.35 -0.11 -0.04 6.97 7.44 1vh5A1 GLN 112 HE22 0.12 0.08 -0.16 -0.04 7.69 7.70 1vh5A1 VAL 113 H -0.23 0.58 0.41 -0.55 8.24 8.45 1vh5A1 VAL 113 HA 0.05 0.34 1.06 -0.75 4.13 4.82 1vh5A1 VAL 113 HB -0.03 -0.09 0.11 -0.04 2.12 2.07 1vh5A1 VAL 113 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1vh5A1 VAL 113 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.79 1vh5A1 TRP 114 H 0.24 0.71 0.40 -0.55 7.97 8.78 1vh5A1 TRP 114 HA 0.06 0.16 0.99 -0.75 4.62 5.08 1vh5A1 TRP 114 HB2 0.07 -0.06 0.10 -0.04 3.23 3.31 1vh5A1 TRP 114 HB3 0.08 0.03 -0.08 -0.04 3.23 3.23 1vh5A1 TRP 114 HD1 0.08 -0.01 -0.22 -0.04 7.22 7.03 1vh5A1 TRP 114 HE1 0.08 -0.00 -0.15 -0.04 10.20 10.09 1vh5A1 TRP 114 HE3 0.09 0.06 -0.46 -0.04 7.59 7.24 1vh5A1 TRP 114 HZ2 0.10 0.12 -0.32 -0.04 7.44 7.30 1vh5A1 TRP 114 HZ3 0.05 0.05 -0.25 -0.04 7.13 6.94 1vh5A1 TRP 114 HH2 -0.00 0.08 -0.20 -0.04 7.19 7.03 1vh5A1 GLN 115 H 0.24 0.74 0.38 -0.55 8.47 9.29 1vh5A1 GLN 115 HA 0.13 0.25 1.11 -0.75 4.36 5.08 1vh5A1 GLN 115 HB2 0.07 -0.03 0.05 -0.04 2.15 2.20 1vh5A1 GLN 115 HB3 0.11 0.01 0.18 -0.04 2.02 2.29 1vh5A1 GLN 115 HG2 0.08 -0.05 -0.14 -0.04 2.40 2.25 1vh5A1 GLN 115 HG3 0.06 0.12 0.08 -0.04 2.39 2.61 1vh5A1 GLN 115 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 1vh5A1 GLN 115 HE22 0.08 -0.01 -0.04 -0.04 7.69 7.67 1vh5A1 ILE 116 H 0.10 0.56 0.22 -0.55 8.25 8.59 1vh5A1 ILE 116 HA 0.13 0.39 1.19 -0.75 4.18 5.14 1vh5A1 ILE 116 HB 0.07 -0.09 0.04 -0.04 1.89 1.88 1vh5A1 ILE 116 HG12 0.07 0.05 -0.07 -0.04 1.49 1.51 1vh5A1 ILE 116 HG13 0.16 0.06 -0.32 -0.04 1.21 1.07 1vh5A1 ILE 116 HG23 0.06 -0.00 -0.28 -0.04 0.93 0.67 1vh5A1 ILE 116 HD13 0.15 -0.03 -0.28 -0.04 0.88 0.69 1vh5A1 GLU 117 H 0.11 0.62 0.36 -0.55 8.60 9.15 1vh5A1 GLU 117 HA -0.11 0.20 1.18 -0.75 4.29 4.81 1vh5A1 GLU 117 HB2 0.17 0.03 0.19 -0.04 2.09 2.44 1vh5A1 GLU 117 HB3 -0.46 -0.00 0.08 -0.04 1.99 1.56 1vh5A1 GLU 117 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.31 1vh5A1 GLU 117 HG3 0.06 -0.02 -0.10 -0.04 2.34 2.24 1vh5A1 ILE 118 H -0.28 0.67 0.45 -0.55 8.25 8.54 1vh5A1 ILE 118 HA -0.02 0.41 1.08 -0.75 4.18 4.89 1vh5A1 ILE 118 HB -0.07 -0.08 0.16 -0.04 1.89 1.86 1vh5A1 ILE 118 HG12 0.01 0.01 -0.21 -0.04 1.49 1.26 1vh5A1 ILE 118 HG13 -0.02 -0.05 -0.45 -0.04 1.21 0.65 1vh5A1 ILE 118 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.62 1vh5A1 ILE 118 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 1vh5A1 PHE 119 H 0.18 0.67 0.39 -0.55 8.34 9.03 1vh5A1 PHE 119 HA 0.02 0.21 0.92 -0.75 4.62 5.02 1vh5A1 PHE 119 HB2 0.01 0.01 0.04 -0.04 3.15 3.17 1vh5A1 PHE 119 HB3 0.01 -0.05 -0.17 -0.04 3.06 2.81 1vh5A1 PHE 119 HD2 0.02 0.11 -0.33 -0.04 7.28 7.05 1vh5A1 PHE 119 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1vh5A1 PHE 119 HZ 0.03 0.00 -0.05 -0.04 7.32 7.27 1vh5A1 ASP 120 H 0.13 0.51 0.23 -0.55 8.40 8.73 1vh5A1 ASP 120 HA 0.06 0.21 0.86 -0.75 4.63 5.01 1vh5A1 ASP 120 HB2 0.04 -0.06 0.24 -0.04 2.71 2.89 1vh5A1 ASP 120 HB3 0.04 0.10 0.11 -0.04 2.70 2.92 1vh5A1 GLU 121 H 0.03 0.18 0.22 -0.55 8.60 8.48 1vh5A1 GLU 121 HA 0.03 0.16 0.38 -0.75 4.29 4.10 1vh5A1 GLU 121 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 1vh5A1 GLU 121 HB3 0.01 0.04 0.14 -0.04 1.99 2.13 1vh5A1 GLU 121 HG2 0.02 0.11 0.16 -0.04 2.34 2.59 1vh5A1 GLU 121 HG3 0.02 0.09 0.26 -0.04 2.34 2.67 1vh5A1 LYS 122 H 0.04 -0.01 -0.29 -0.55 8.42 7.60 1vh5A1 LYS 122 HA 0.01 0.23 0.73 -0.75 4.32 4.54 1vh5A1 LYS 122 HB2 0.03 -0.07 0.03 -0.04 1.87 1.82 1vh5A1 LYS 122 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 1vh5A1 LYS 122 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 1vh5A1 LYS 122 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.30 1vh5A1 LYS 122 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 1vh5A1 LYS 122 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 1vh5A1 LYS 122 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1vh5A1 LYS 122 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1vh5A1 GLY 123 H 0.06 0.51 -0.35 -0.55 8.43 8.11 1vh5A1 GLY 123 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 1vh5A1 GLY 123 HA3 -0.02 0.12 0.34 -0.51 4.01 3.94 1vh5A1 ARG 124 H 0.11 -0.08 -0.28 -0.55 8.46 7.66 1vh5A1 ARG 124 HA 0.15 0.16 0.72 -0.75 4.34 4.62 1vh5A1 ARG 124 HB2 0.07 -0.09 0.01 -0.04 1.90 1.84 1vh5A1 ARG 124 HB3 0.06 0.11 0.00 -0.04 1.80 1.93 1vh5A1 ARG 124 HG2 0.06 0.10 -0.12 -0.04 1.67 1.67 1vh5A1 ARG 124 HG3 0.06 -0.10 -0.23 -0.04 1.67 1.35 1vh5A1 ARG 124 HD2 0.03 0.05 -0.02 -0.04 3.22 3.24 1vh5A1 ARG 124 HD3 0.03 0.04 -0.03 -0.04 3.22 3.21 1vh5A1 LEU 125 H 0.15 0.16 0.16 -0.55 8.37 8.29 1vh5A1 LEU 125 HA -0.40 0.09 0.51 -0.75 4.35 3.79 1vh5A1 LEU 125 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 1vh5A1 LEU 125 HB3 -0.01 -0.00 0.12 -0.04 1.64 1.71 1vh5A1 LEU 125 HG -0.15 -0.06 -0.29 -0.04 1.64 1.10 1vh5A1 LEU 125 HD13 -0.52 0.04 -0.00 -0.04 0.93 0.40 1vh5A1 LEU 125 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.75 1vh5A1 CYS 126 H -0.20 0.76 0.56 -0.55 8.50 9.07 1vh5A1 CYS 126 HA -0.02 0.15 1.08 -0.75 4.58 5.04 1vh5A1 CYS 126 HB2 -0.03 0.00 -0.02 -0.04 2.97 2.88 1vh5A1 CYS 126 HB3 0.00 0.08 0.02 -0.04 2.97 3.03 1vh5A1 CYS 127 H -0.15 0.37 0.39 -0.55 8.50 8.57 1vh5A1 CYS 127 HA -0.00 0.30 0.90 -0.75 4.58 5.03 1vh5A1 CYS 127 HB2 0.11 0.04 -0.11 -0.04 2.97 2.96 1vh5A1 CYS 127 HB3 0.00 -0.07 0.05 -0.04 2.97 2.91 1vh5A1 SER 128 H -0.06 0.52 0.35 -0.55 8.46 8.72 1vh5A1 SER 128 HA -0.06 0.20 1.14 -0.75 4.49 5.01 1vh5A1 SER 128 HB2 -0.06 -0.01 0.01 -0.04 3.95 3.85 1vh5A1 SER 128 HB3 -0.04 -0.04 0.18 -0.04 3.93 3.98 1vh5A1 SER 129 H 0.00 0.63 0.39 -0.55 8.46 8.93 1vh5A1 SER 129 HA -0.01 0.22 1.18 -0.75 4.49 5.12 1vh5A1 SER 129 HB2 0.02 0.00 0.15 -0.04 3.95 4.08 1vh5A1 SER 129 HB3 0.00 0.00 -0.13 -0.04 3.93 3.76 1vh5A1 ARG 130 H 0.03 0.51 0.40 -0.55 8.46 8.85 1vh5A1 ARG 130 HA 0.10 0.32 0.93 -0.75 4.34 4.94 1vh5A1 ARG 130 HB2 0.03 -0.07 0.09 -0.04 1.90 1.91 1vh5A1 ARG 130 HB3 0.06 0.02 -0.00 -0.04 1.80 1.84 1vh5A1 ARG 130 HG2 0.05 0.08 0.08 -0.04 1.67 1.83 1vh5A1 ARG 130 HG3 0.03 -0.06 -0.23 -0.04 1.67 1.37 1vh5A1 ARG 130 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 1vh5A1 ARG 130 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1vh5A1 LEU 131 H 0.19 0.63 0.36 -0.55 8.37 9.00 1vh5A1 LEU 131 HA 0.11 0.26 1.07 -0.75 4.35 5.04 1vh5A1 LEU 131 HB2 0.13 -0.02 -0.08 -0.04 1.64 1.63 1vh5A1 LEU 131 HB3 0.26 -0.04 0.09 -0.04 1.64 1.90 1vh5A1 LEU 131 HG 0.21 0.01 -0.42 -0.04 1.64 1.40 1vh5A1 LEU 131 HD13 0.09 0.04 -0.03 -0.04 0.93 0.98 1vh5A1 LEU 131 HD23 0.08 0.00 -0.22 -0.04 0.89 0.71 1vh5A1 THR 132 H 0.11 0.65 0.40 -0.55 8.28 8.89 1vh5A1 THR 132 HA 0.15 0.34 1.17 -0.75 4.39 5.29 1vh5A1 THR 132 HB 0.08 -0.11 0.23 -0.04 4.32 4.47 1vh5A1 THR 132 HG23 0.08 0.02 -0.04 -0.04 1.22 1.24 1vh5A1 THR 133 H 0.21 0.61 0.36 -0.55 8.28 8.92 1vh5A1 THR 133 HA 0.15 0.14 1.10 -0.75 4.39 5.02 1vh5A1 THR 133 HB 0.16 0.07 -0.09 -0.04 4.32 4.42 1vh5A1 THR 133 HG23 0.25 -0.01 -0.31 -0.04 1.22 1.10 1vh5A1 ALA 134 H 0.10 0.64 0.35 -0.55 8.40 8.94 1vh5A1 ALA 134 HA -0.11 0.22 1.07 -0.75 4.34 4.76 1vh5A1 ALA 134 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1vh5A1 ILE 135 H -0.16 0.62 0.13 -0.55 8.25 8.29 1vh5A1 ILE 135 HA 0.02 0.21 0.87 -0.75 4.18 4.53 1vh5A1 ILE 135 HB -0.06 0.02 0.03 -0.04 1.89 1.83 1vh5A1 ILE 135 HG12 0.05 0.06 -0.23 -0.04 1.49 1.33 1vh5A1 ILE 135 HG13 0.01 -0.19 -0.45 -0.04 1.21 0.54 1vh5A1 ILE 135 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 1vh5A1 ILE 135 HD13 -0.01 -0.04 -0.38 -0.04 0.88 0.40 1vh5A1 LEU 136 H 0.03 0.87 0.37 -0.55 8.37 9.09 1vh5A1 LEU 136 HA -0.00 0.10 0.86 -0.75 4.35 4.55 1vh5A1 LEU 136 HB2 0.03 0.02 0.00 -0.04 1.64 1.65 1vh5A1 LEU 136 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.52 1vh5A1 LEU 136 HG 0.02 0.02 -0.27 -0.04 1.64 1.37 1vh5A1 LEU 136 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1vh5A1 LEU 136 HD23 0.00 0.05 -0.07 -0.04 0.89 0.83 1vh5A1 GLU 137 H 0.01 0.13 0.06 -0.55 8.60 8.25 1vh5A1 GLU 137 HA 0.01 0.17 0.15 -0.75 4.29 3.87 1vh5A1 GLU 137 HB2 0.00 0.06 -0.02 -0.04 2.09 2.10 1vh5A1 GLU 137 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 1vh5A1 GLU 137 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1vh5A1 GLU 137 HG3 0.00 0.01 0.03 -0.04 2.34 2.34