============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 4 1.040 41.045 27.334 1.842 -99.200 -91.000 TRP6 4 1.020 39.536 26.595 3.510 -99.200 -91.000 HIS 7 0.900 40.792 29.749 -5.150 -99.200 -91.000 HIS 24 0.900 26.352 43.257 18.863 -99.200 -91.000 TYR 29 0.840 36.375 35.442 9.358 -99.200 -91.000 HIS 48 0.900 33.936 39.182 31.031 -99.200 -91.000 PHE 51 1.000 27.762 33.174 38.222 -99.200 -91.000 HIS 55 0.900 27.137 32.876 27.580 -99.200 -91.000 PHE 72 1.000 30.762 31.838 0.738 -99.200 -91.000 HIS 90 0.900 31.600 25.390 26.815 -99.200 -91.000 HIS 91 0.900 38.187 20.399 26.692 -99.200 -91.000 HIS 107 0.900 33.409 13.077 4.910 -99.200 -91.000 TRP 115 1.040 33.863 22.466 8.108 -99.200 -91.000 TRP6 115 1.020 35.738 22.798 6.697 -99.200 -91.000 PHE 120 1.000 44.700 25.610 20.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh9B1 SER 0 HA -0.02 -0.10 0.19 -0.75 4.49 3.80 1vh9B1 SER 0 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.86 1vh9B1 SER 0 HB3 -0.06 0.01 -0.08 -0.04 3.93 3.76 1vh9B1 LEU 1 H -0.02 0.05 0.09 -0.55 8.37 7.93 1vh9B1 LEU 1 HA -0.08 0.11 0.64 -0.75 4.35 4.26 1vh9B1 LEU 1 HB2 0.03 -0.08 0.13 -0.04 1.64 1.68 1vh9B1 LEU 1 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1vh9B1 LEU 1 HG 0.11 0.15 -0.24 -0.04 1.64 1.62 1vh9B1 LEU 1 HD13 0.23 0.00 0.09 -0.04 0.93 1.21 1vh9B1 LEU 1 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.91 1vh9B1 ILE 2 H -0.47 0.42 0.40 -0.55 8.25 8.05 1vh9B1 ILE 2 HA -0.17 0.17 0.87 -0.75 4.18 4.30 1vh9B1 ILE 2 HB -0.31 -0.05 0.04 -0.04 1.89 1.53 1vh9B1 ILE 2 HG12 -1.41 0.23 0.34 -0.04 1.49 0.60 1vh9B1 ILE 2 HG13 -1.37 0.01 -0.14 -0.04 1.21 -0.33 1vh9B1 ILE 2 HG23 -0.27 0.04 -0.01 -0.04 0.93 0.65 1vh9B1 ILE 2 HD13 -0.84 -0.03 -0.00 -0.04 0.88 -0.04 1vh9B1 TRP 3 H -0.59 0.02 0.16 -0.55 7.97 7.01 1vh9B1 TRP 3 HA 0.01 0.07 0.33 -0.75 4.62 4.27 1vh9B1 TRP 3 HB2 0.05 -0.06 0.04 -0.04 3.23 3.22 1vh9B1 TRP 3 HB3 -0.07 0.15 0.17 -0.04 3.23 3.44 1vh9B1 TRP 3 HD1 0.06 -0.06 0.07 -0.04 7.22 7.25 1vh9B1 TRP 3 HE1 0.04 0.46 0.05 -0.04 10.20 10.70 1vh9B1 TRP 3 HE3 0.04 0.09 -0.20 -0.04 7.59 7.48 1vh9B1 TRP 3 HZ2 0.04 -0.07 -0.29 -0.04 7.44 7.08 1vh9B1 TRP 3 HZ3 0.03 0.14 -0.07 -0.04 7.13 7.19 1vh9B1 TRP 3 HH2 -0.05 -0.05 -0.16 -0.04 7.19 6.89 1vh9B1 LYS 4 H 0.13 0.60 0.41 -0.55 8.42 9.01 1vh9B1 LYS 4 HA -0.02 0.12 0.81 -0.75 4.32 4.48 1vh9B1 LYS 4 HB2 -0.00 0.06 -0.19 -0.04 1.87 1.70 1vh9B1 LYS 4 HB3 -0.04 -0.11 -0.15 -0.04 1.79 1.45 1vh9B1 LYS 4 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.32 1vh9B1 LYS 4 HG3 0.03 0.16 -0.21 -0.04 1.46 1.39 1vh9B1 LYS 4 HD2 0.02 0.18 -0.04 -0.04 1.69 1.80 1vh9B1 LYS 4 HD3 -0.00 -0.10 -0.10 -0.04 1.68 1.44 1vh9B1 LYS 4 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1vh9B1 LYS 4 HE3 0.00 -0.09 -0.03 -0.04 2.99 2.84 1vh9B1 ARG 5 H -0.13 0.40 0.26 -0.55 8.46 8.43 1vh9B1 ARG 5 HA -0.32 0.10 0.82 -0.75 4.34 4.19 1vh9B1 ARG 5 HB2 -0.31 -0.05 0.21 -0.04 1.90 1.71 1vh9B1 ARG 5 HB3 -0.28 -0.09 -0.09 -0.04 1.80 1.30 1vh9B1 ARG 5 HG2 -0.26 -0.13 0.03 -0.04 1.67 1.26 1vh9B1 ARG 5 HG3 -0.29 0.48 0.01 -0.04 1.67 1.83 1vh9B1 ARG 5 HD2 -0.98 0.01 -0.15 -0.04 3.22 2.05 1vh9B1 ARG 5 HD3 -0.78 -0.13 -0.11 -0.04 3.22 2.16 1vh9B1 HIS 6 H -0.18 0.18 0.06 -0.55 8.41 7.93 1vh9B1 HIS 6 HA -0.03 0.18 0.92 -0.75 4.63 4.95 1vh9B1 HIS 6 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.30 1vh9B1 HIS 6 HB3 0.01 -0.01 -0.02 -0.04 3.20 3.14 1vh9B1 HIS 6 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.85 1vh9B1 HIS 6 HE1 0.09 0.20 -0.20 -0.04 7.75 7.80 1vh9B1 LEU 7 H -0.09 0.32 0.12 -0.55 8.37 8.18 1vh9B1 LEU 7 HA -0.02 0.14 0.84 -0.75 4.35 4.55 1vh9B1 LEU 7 HB2 -0.15 0.03 -0.08 -0.04 1.64 1.39 1vh9B1 LEU 7 HB3 -0.07 -0.06 -0.01 -0.04 1.64 1.45 1vh9B1 LEU 7 HG -0.10 -0.08 -0.60 -0.04 1.64 0.82 1vh9B1 LEU 7 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.72 1vh9B1 LEU 7 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1vh9B1 THR 8 H -0.03 0.09 0.15 -0.55 8.28 7.94 1vh9B1 THR 8 HA -0.04 0.26 0.66 -0.75 4.39 4.52 1vh9B1 THR 8 HB -0.01 -0.02 0.17 -0.04 4.32 4.42 1vh9B1 THR 8 HG23 -0.01 0.06 0.02 -0.04 1.22 1.24 1vh9B1 LEU 9 H -0.03 0.24 0.16 -0.55 8.37 8.19 1vh9B1 LEU 9 HA -0.07 0.12 0.37 -0.75 4.35 4.02 1vh9B1 LEU 9 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.68 1vh9B1 LEU 9 HB3 0.02 0.12 -0.04 -0.04 1.64 1.70 1vh9B1 LEU 9 HG -0.02 0.01 0.01 -0.04 1.64 1.59 1vh9B1 LEU 9 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 1vh9B1 LEU 9 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 1vh9B1 ASP 10 H -0.01 0.05 -0.20 -0.55 8.40 7.69 1vh9B1 ASP 10 HA 0.01 0.13 0.40 -0.75 4.63 4.42 1vh9B1 ASP 10 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 1vh9B1 ASP 10 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.63 1vh9B1 GLU 11 H -0.03 0.02 -0.25 -0.55 8.60 7.80 1vh9B1 GLU 11 HA -0.02 0.09 0.44 -0.75 4.29 4.06 1vh9B1 GLU 11 HB2 -0.05 0.04 0.12 -0.04 2.09 2.17 1vh9B1 GLU 11 HB3 -0.03 0.08 0.01 -0.04 1.99 2.01 1vh9B1 GLU 11 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 1vh9B1 GLU 11 HG3 -0.02 -0.11 0.07 -0.04 2.34 2.24 1vh9B1 LEU 12 H -0.09 0.45 -0.23 -0.55 8.37 7.96 1vh9B1 LEU 12 HA -0.19 0.06 0.35 -0.75 4.35 3.81 1vh9B1 LEU 12 HB2 -0.19 0.06 0.16 -0.04 1.64 1.63 1vh9B1 LEU 12 HB3 -0.81 -0.03 -0.04 -0.04 1.64 0.72 1vh9B1 LEU 12 HG -0.23 0.09 -0.17 -0.04 1.64 1.29 1vh9B1 LEU 12 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.37 1vh9B1 LEU 12 HD23 -0.39 0.00 -0.08 -0.04 0.89 0.38 1vh9B1 ASN 13 H 0.04 0.59 -0.06 -0.55 8.53 8.56 1vh9B1 ASN 13 HA 0.25 0.01 0.45 -0.75 4.76 4.72 1vh9B1 ASN 13 HB2 0.06 0.09 0.15 -0.04 2.88 3.14 1vh9B1 ASN 13 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 1vh9B1 ASN 13 HD21 0.10 0.27 0.11 -0.04 7.03 7.47 1vh9B1 ASN 13 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 1vh9B1 ALA 14 H 0.01 0.34 -0.40 -0.55 8.40 7.81 1vh9B1 ALA 14 HA 0.01 0.00 0.42 -0.75 4.34 4.02 1vh9B1 ALA 14 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1vh9B1 THR 15 H 0.00 0.41 -0.35 -0.55 8.28 7.79 1vh9B1 THR 15 HA -0.03 0.06 0.43 -0.75 4.39 4.10 1vh9B1 THR 15 HB -0.08 -0.05 0.08 -0.04 4.32 4.23 1vh9B1 THR 15 HG23 -0.06 0.05 0.05 -0.04 1.22 1.22 1vh9B1 SER 16 H 0.05 0.38 -0.45 -0.55 8.46 7.89 1vh9B1 SER 16 HA 0.01 0.00 0.37 -0.75 4.49 4.12 1vh9B1 SER 16 HB2 0.02 0.21 0.05 -0.04 3.95 4.18 1vh9B1 SER 16 HB3 -0.01 -0.23 -0.01 -0.04 3.93 3.63 1vh9B1 ASP 17 H 0.00 0.33 -0.35 -0.55 8.40 7.83 1vh9B1 ASP 17 HA -0.00 -0.10 0.38 -0.75 4.63 4.16 1vh9B1 ASP 17 HB2 -0.01 0.11 0.08 -0.04 2.71 2.85 1vh9B1 ASP 17 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 1vh9B1 ASN 18 H -0.01 0.06 0.21 -0.55 8.53 8.24 1vh9B1 ASN 18 HA -0.03 -0.02 0.37 -0.75 4.76 4.33 1vh9B1 ASN 18 HB2 -0.02 0.25 -0.04 -0.04 2.88 3.03 1vh9B1 ASN 18 HB3 -0.03 -0.03 0.23 -0.04 2.79 2.92 1vh9B1 ASN 18 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.90 1vh9B1 ASN 18 HD22 -0.02 0.10 -0.22 -0.04 7.74 7.56 1vh9B1 THR 19 H -0.01 0.23 0.03 -0.55 8.28 7.98 1vh9B1 THR 19 HA -0.04 0.24 0.84 -0.75 4.39 4.67 1vh9B1 THR 19 HB -0.02 -0.13 0.18 -0.04 4.32 4.30 1vh9B1 THR 19 HG23 -0.03 0.12 -0.24 -0.04 1.22 1.03 1vh9B1 MET 20 H -0.02 0.23 0.15 -0.55 8.47 8.28 1vh9B1 MET 20 HA 0.06 0.10 0.43 -0.75 4.52 4.35 1vh9B1 MET 20 HB2 -0.01 0.05 0.11 -0.04 2.15 2.26 1vh9B1 MET 20 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 1vh9B1 MET 20 HG2 0.02 -0.01 -0.08 -0.04 2.63 2.51 1vh9B1 MET 20 HG3 0.04 0.03 0.02 -0.04 2.56 2.61 1vh9B1 MET 20 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1vh9B1 VAL 21 H -0.01 0.11 -0.19 -0.55 8.24 7.59 1vh9B1 VAL 21 HA -0.05 0.07 0.32 -0.75 4.13 3.71 1vh9B1 VAL 21 HB -0.02 0.03 0.07 -0.04 2.12 2.16 1vh9B1 VAL 21 HG13 -0.15 0.04 -0.13 -0.04 0.97 0.69 1vh9B1 VAL 21 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 1vh9B1 ALA 22 H -0.00 0.23 -0.16 -0.55 8.40 7.92 1vh9B1 ALA 22 HA -0.02 0.12 0.46 -0.75 4.34 4.15 1vh9B1 ALA 22 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 1vh9B1 HIS 23 H 0.10 0.36 -0.17 -0.55 8.41 8.15 1vh9B1 HIS 23 HA -0.03 0.02 0.38 -0.75 4.63 4.24 1vh9B1 HIS 23 HB2 -0.03 0.07 0.09 -0.04 3.26 3.35 1vh9B1 HIS 23 HB3 -0.04 0.07 0.11 -0.04 3.20 3.30 1vh9B1 HIS 23 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.84 1vh9B1 HIS 23 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 1vh9B1 LEU 24 H -0.01 0.38 -0.39 -0.55 8.37 7.81 1vh9B1 LEU 24 HA -0.14 0.14 0.71 -0.75 4.35 4.30 1vh9B1 LEU 24 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 1vh9B1 LEU 24 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.57 1vh9B1 LEU 24 HG -0.01 0.08 -0.03 -0.04 1.64 1.64 1vh9B1 LEU 24 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1vh9B1 LEU 24 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.68 1vh9B1 GLY 25 H -0.05 0.45 -0.41 -0.55 8.43 7.88 1vh9B1 GLY 25 HA2 -0.05 0.04 0.31 -0.51 4.01 3.80 1vh9B1 GLY 25 HA3 -0.06 -0.03 0.42 -0.51 4.01 3.83 1vh9B1 ILE 26 H -0.08 0.41 -0.05 -0.55 8.25 7.98 1vh9B1 ILE 26 HA -0.10 0.26 0.70 -0.75 4.18 4.28 1vh9B1 ILE 26 HB -0.15 -0.01 0.07 -0.04 1.89 1.76 1vh9B1 ILE 26 HG12 -0.08 0.00 -0.10 -0.04 1.49 1.27 1vh9B1 ILE 26 HG13 -0.08 0.03 -0.14 -0.04 1.21 0.98 1vh9B1 ILE 26 HG23 -0.27 -0.03 -0.23 -0.04 0.93 0.36 1vh9B1 ILE 26 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.62 1vh9B1 VAL 27 H -0.13 0.55 0.34 -0.55 8.24 8.45 1vh9B1 VAL 27 HA -0.16 0.14 0.93 -0.75 4.13 4.29 1vh9B1 VAL 27 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 1vh9B1 VAL 27 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 1vh9B1 VAL 27 HG23 -0.05 0.05 -0.24 -0.04 0.95 0.68 1vh9B1 TYR 28 H -0.08 0.15 0.12 -0.55 8.29 7.93 1vh9B1 TYR 28 HA -0.02 0.13 0.74 -0.75 4.56 4.65 1vh9B1 TYR 28 HB2 -0.04 -0.03 0.15 -0.04 3.06 3.10 1vh9B1 TYR 28 HB3 -0.05 0.03 0.07 -0.04 2.98 2.99 1vh9B1 TYR 28 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.92 1vh9B1 TYR 28 HE2 -0.07 0.06 -0.17 -0.04 6.85 6.63 1vh9B1 THR 29 H 0.08 0.48 0.29 -0.55 8.28 8.58 1vh9B1 THR 29 HA 0.05 0.24 1.04 -0.75 4.39 4.96 1vh9B1 THR 29 HB 0.03 -0.01 0.06 -0.04 4.32 4.35 1vh9B1 THR 29 HG23 0.01 0.06 -0.17 -0.04 1.22 1.08 1vh9B1 ARG 30 H 0.07 0.30 0.18 -0.55 8.46 8.46 1vh9B1 ARG 30 HA 0.04 0.09 0.55 -0.75 4.34 4.27 1vh9B1 ARG 30 HB2 0.04 0.17 -0.22 -0.04 1.90 1.86 1vh9B1 ARG 30 HB3 0.06 -0.09 -0.07 -0.04 1.80 1.66 1vh9B1 ARG 30 HG2 0.07 -0.01 -0.30 -0.04 1.67 1.39 1vh9B1 ARG 30 HG3 0.05 0.04 -0.01 -0.04 1.67 1.71 1vh9B1 ARG 30 HD2 0.04 0.03 -0.10 -0.04 3.22 3.15 1vh9B1 ARG 30 HD3 0.07 -0.04 -0.18 -0.04 3.22 3.03 1vh9B1 LEU 31 H 0.04 0.23 0.10 -0.55 8.37 8.20 1vh9B1 LEU 31 HA 0.07 0.25 1.05 -0.75 4.35 4.97 1vh9B1 LEU 31 HB2 -0.08 -0.05 -0.04 -0.04 1.64 1.43 1vh9B1 LEU 31 HB3 -0.01 -0.09 0.17 -0.04 1.64 1.67 1vh9B1 LEU 31 HG 0.03 0.10 -0.12 -0.04 1.64 1.60 1vh9B1 LEU 31 HD13 -0.48 0.03 0.07 -0.04 0.93 0.51 1vh9B1 LEU 31 HD23 -0.20 -0.05 0.02 -0.04 0.89 0.63 1vh9B1 GLY 32 H 0.23 0.66 0.24 -0.55 8.43 9.01 1vh9B1 GLY 32 HA2 0.14 0.20 0.87 -0.51 4.01 4.71 1vh9B1 GLY 32 HA3 0.15 -0.04 0.37 -0.51 4.01 3.99 1vh9B1 ASP 33 H 0.10 0.15 0.16 -0.55 8.40 8.26 1vh9B1 ASP 33 HA 0.13 0.05 0.43 -0.75 4.63 4.49 1vh9B1 ASP 33 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1vh9B1 ASP 33 HB3 -0.03 0.26 -0.35 -0.04 2.70 2.53 1vh9B1 ASP 34 H 0.06 -0.05 -0.18 -0.55 8.40 7.68 1vh9B1 ASP 34 HA -0.47 0.15 0.77 -0.75 4.63 4.33 1vh9B1 ASP 34 HB2 -0.10 -0.01 0.23 -0.04 2.71 2.78 1vh9B1 ASP 34 HB3 -0.16 0.26 -0.06 -0.04 2.70 2.70 1vh9B1 VAL 35 H 0.35 0.22 -0.06 -0.55 8.24 8.21 1vh9B1 VAL 35 HA 0.28 0.37 0.81 -0.75 4.13 4.84 1vh9B1 VAL 35 HB 0.15 -0.16 -0.07 -0.04 2.12 2.00 1vh9B1 VAL 35 HG13 0.15 0.03 -0.10 -0.04 0.97 1.00 1vh9B1 VAL 35 HG23 0.11 -0.02 -0.28 -0.04 0.95 0.72 1vh9B1 LEU 36 H 0.21 0.55 0.36 -0.55 8.37 8.95 1vh9B1 LEU 36 HA 0.10 0.25 1.00 -0.75 4.35 4.94 1vh9B1 LEU 36 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.58 1vh9B1 LEU 36 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 1vh9B1 LEU 36 HG 0.08 -0.02 -0.19 -0.04 1.64 1.47 1vh9B1 LEU 36 HD13 -0.13 0.04 0.11 -0.04 0.93 0.90 1vh9B1 LEU 36 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 1vh9B1 GLU 37 H 0.09 0.54 0.43 -0.55 8.60 9.11 1vh9B1 GLU 37 HA 0.09 0.39 1.15 -0.75 4.29 5.17 1vh9B1 GLU 37 HB2 0.07 -0.10 0.03 -0.04 2.09 2.05 1vh9B1 GLU 37 HB3 0.07 0.04 0.05 -0.04 1.99 2.11 1vh9B1 GLU 37 HG2 0.11 0.08 0.04 -0.04 2.34 2.53 1vh9B1 GLU 37 HG3 0.10 -0.10 -0.40 -0.04 2.34 1.90 1vh9B1 ALA 38 H 0.05 0.52 0.41 -0.55 8.40 8.83 1vh9B1 ALA 38 HA -0.00 0.12 0.94 -0.75 4.34 4.63 1vh9B1 ALA 38 HB3 -0.11 0.00 -0.13 -0.04 1.41 1.13 1vh9B1 GLU 39 H -0.05 0.60 0.40 -0.55 8.60 8.99 1vh9B1 GLU 39 HA 0.00 0.30 1.19 -0.75 4.29 5.02 1vh9B1 GLU 39 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.11 1vh9B1 GLU 39 HB3 -0.00 0.02 0.05 -0.04 1.99 2.01 1vh9B1 GLU 39 HG2 0.02 0.03 -0.10 -0.04 2.34 2.25 1vh9B1 GLU 39 HG3 0.01 -0.09 -0.19 -0.04 2.34 2.04 1vh9B1 MET 40 H -0.01 0.50 0.32 -0.55 8.47 8.74 1vh9B1 MET 40 HA -0.05 0.31 0.78 -0.75 4.52 4.81 1vh9B1 MET 40 HB2 -0.05 -0.03 -0.20 -0.04 2.15 1.82 1vh9B1 MET 40 HB3 -0.02 -0.11 -0.03 -0.04 2.03 1.83 1vh9B1 MET 40 HG2 -0.03 0.13 -0.27 -0.04 2.63 2.41 1vh9B1 MET 40 HG3 -0.05 0.22 -0.03 -0.04 2.56 2.65 1vh9B1 MET 40 HE3 -0.00 -0.02 -0.28 -0.04 2.10 1.75 1vh9B1 PRO 41 HA -0.03 0.09 0.62 -0.51 4.44 4.61 1vh9B1 PRO 41 HB2 -0.06 -0.07 -0.06 -0.04 2.28 2.05 1vh9B1 PRO 41 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1vh9B1 PRO 41 HG2 -0.07 -0.04 0.06 -0.04 2.03 1.93 1vh9B1 PRO 41 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1vh9B1 PRO 41 HD2 -0.06 0.23 0.18 -0.04 3.68 3.99 1vh9B1 PRO 41 HD3 -0.05 0.26 0.18 -0.04 3.65 4.00 1vh9B1 VAL 42 H -0.03 0.70 0.18 -0.55 8.24 8.55 1vh9B1 VAL 42 HA -0.05 0.14 0.72 -0.75 4.13 4.18 1vh9B1 VAL 42 HB 0.02 -0.06 -0.32 -0.04 2.12 1.72 1vh9B1 VAL 42 HG13 0.13 0.00 -0.44 -0.04 0.97 0.61 1vh9B1 VAL 42 HG23 0.02 -0.01 -0.35 -0.04 0.95 0.58 1vh9B1 ASP 43 H -0.23 0.17 -0.13 -0.55 8.40 7.67 1vh9B1 ASP 43 HA -0.48 0.28 0.61 -0.75 4.63 4.29 1vh9B1 ASP 43 HB2 -0.13 -0.09 0.20 -0.04 2.71 2.65 1vh9B1 ASP 43 HB3 -0.11 0.11 -0.11 -0.04 2.70 2.54 1vh9B1 THR 44 H -0.16 0.20 0.13 -0.55 8.28 7.90 1vh9B1 THR 44 HA -0.05 0.09 0.33 -0.75 4.39 4.01 1vh9B1 THR 44 HB -0.01 0.00 0.12 -0.04 4.32 4.39 1vh9B1 THR 44 HG23 -0.06 -0.02 0.03 -0.04 1.22 1.13 1vh9B1 ARG 45 H -0.14 0.01 -0.40 -0.55 8.46 7.38 1vh9B1 ARG 45 HA -0.10 0.13 0.51 -0.75 4.34 4.13 1vh9B1 ARG 45 HB2 -0.12 -0.03 -0.01 -0.04 1.90 1.70 1vh9B1 ARG 45 HB3 -0.17 0.10 0.05 -0.04 1.80 1.75 1vh9B1 ARG 45 HG2 -0.16 0.04 0.02 -0.04 1.67 1.54 1vh9B1 ARG 45 HG3 -0.10 -0.14 -0.02 -0.04 1.67 1.36 1vh9B1 ARG 45 HD2 -0.15 0.18 -0.02 -0.04 3.22 3.19 1vh9B1 ARG 45 HD3 -0.11 -0.01 -0.01 -0.04 3.22 3.04 1vh9B1 THR 46 H -0.15 0.26 -0.20 -0.55 8.28 7.65 1vh9B1 THR 46 HA -0.04 0.21 0.92 -0.75 4.39 4.73 1vh9B1 THR 46 HB -0.01 -0.13 0.18 -0.04 4.32 4.32 1vh9B1 THR 46 HG23 -0.07 0.01 -0.14 -0.04 1.22 0.98 1vh9B1 HIS 47 H 0.04 0.19 -0.12 -0.55 8.41 7.98 1vh9B1 HIS 47 HA 0.05 0.14 0.67 -0.75 4.63 4.73 1vh9B1 HIS 47 HB2 0.01 -0.01 -0.03 -0.04 3.26 3.19 1vh9B1 HIS 47 HB3 0.03 0.07 -0.05 -0.04 3.20 3.21 1vh9B1 HIS 47 HD2 0.02 -0.08 -0.58 -0.04 6.97 6.28 1vh9B1 HIS 47 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.64 1vh9B1 GLN 48 H 0.10 0.47 0.25 -0.55 8.47 8.74 1vh9B1 GLN 48 HA 0.16 0.22 0.78 -0.75 4.36 4.76 1vh9B1 GLN 48 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 1vh9B1 GLN 48 HB3 -0.24 -0.05 0.08 -0.04 2.02 1.78 1vh9B1 GLN 48 HG2 -0.10 -0.01 -0.13 -0.04 2.40 2.11 1vh9B1 GLN 48 HG3 0.02 0.33 -0.16 -0.04 2.39 2.55 1vh9B1 GLN 48 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 1vh9B1 GLN 48 HE22 -0.06 0.05 -0.06 -0.04 7.69 7.58 1vh9B1 PRO 49 HA -0.11 0.11 0.36 -0.51 4.44 4.30 1vh9B1 PRO 49 HB2 -0.50 0.01 0.03 -0.04 2.28 1.77 1vh9B1 PRO 49 HB3 -0.29 0.06 0.11 -0.04 2.02 1.86 1vh9B1 PRO 49 HG2 -0.06 0.05 0.08 -0.04 2.03 2.06 1vh9B1 PRO 49 HG3 -0.05 0.08 0.09 -0.04 2.03 2.11 1vh9B1 PRO 49 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1vh9B1 PRO 49 HD3 0.06 0.16 0.22 -0.04 3.65 4.05 1vh9B1 PHE 50 H 0.20 -0.00 -0.47 -0.55 8.34 7.52 1vh9B1 PHE 50 HA -0.05 0.27 0.90 -0.75 4.62 4.98 1vh9B1 PHE 50 HB2 -0.07 -0.06 0.00 -0.04 3.15 2.98 1vh9B1 PHE 50 HB3 -0.05 0.04 0.13 -0.04 3.06 3.14 1vh9B1 PHE 50 HD2 -0.05 -0.02 -0.03 -0.04 7.28 7.14 1vh9B1 PHE 50 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 1vh9B1 PHE 50 HZ -0.03 0.01 -0.03 -0.04 7.32 7.24 1vh9B1 GLY 51 H -0.06 0.56 -0.02 -0.55 8.43 8.35 1vh9B1 GLY 51 HA2 -0.40 0.02 0.29 -0.51 4.01 3.41 1vh9B1 GLY 51 HA3 -0.16 0.16 0.68 -0.51 4.01 4.17 1vh9B1 LEU 52 H -0.06 -0.06 -0.10 -0.55 8.37 7.60 1vh9B1 LEU 52 HA -0.09 0.27 0.95 -0.75 4.35 4.73 1vh9B1 LEU 52 HB2 -0.03 -0.08 -0.04 -0.04 1.64 1.45 1vh9B1 LEU 52 HB3 -0.02 0.02 0.14 -0.04 1.64 1.74 1vh9B1 LEU 52 HG -0.02 0.00 -0.21 -0.04 1.64 1.38 1vh9B1 LEU 52 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1vh9B1 LEU 52 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.66 1vh9B1 LEU 53 H 0.05 0.56 0.30 -0.55 8.37 8.74 1vh9B1 LEU 53 HA 0.20 0.15 0.46 -0.75 4.35 4.40 1vh9B1 LEU 53 HB2 0.09 -0.01 -0.04 -0.04 1.64 1.64 1vh9B1 LEU 53 HB3 0.04 -0.07 0.14 -0.04 1.64 1.71 1vh9B1 LEU 53 HG 0.04 0.04 -0.41 -0.04 1.64 1.27 1vh9B1 LEU 53 HD13 0.05 0.04 -0.04 -0.04 0.93 0.94 1vh9B1 LEU 53 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1vh9B1 HIS 54 H 0.18 0.74 0.35 -0.55 8.41 9.14 1vh9B1 HIS 54 HA -0.02 0.00 0.41 -0.75 4.63 4.26 1vh9B1 HIS 54 HB2 0.03 0.22 -0.32 -0.04 3.26 3.15 1vh9B1 HIS 54 HB3 0.00 -0.08 0.05 -0.04 3.20 3.12 1vh9B1 HIS 54 HD2 0.02 0.18 0.01 -0.04 6.97 7.14 1vh9B1 HIS 54 HE1 0.01 0.06 0.01 -0.04 7.75 7.79 1vh9B1 GLY 55 H -0.20 0.20 0.18 -0.55 8.43 8.07 1vh9B1 GLY 55 HA2 -0.29 0.10 0.39 -0.51 4.01 3.71 1vh9B1 GLY 55 HA3 -0.44 0.09 0.32 -0.51 4.01 3.48 1vh9B1 GLY 56 H 0.98 0.09 -0.30 -0.55 8.43 8.65 1vh9B1 GLY 56 HA2 0.10 0.09 0.38 -0.51 4.01 4.07 1vh9B1 GLY 56 HA3 -0.01 0.10 0.21 -0.51 4.01 3.80 1vh9B1 ALA 57 H 0.07 0.36 -0.38 -0.55 8.40 7.90 1vh9B1 ALA 57 HA -0.04 0.09 0.49 -0.75 4.34 4.13 1vh9B1 ALA 57 HB3 -0.00 0.07 0.07 -0.04 1.41 1.50 1vh9B1 SER 58 H 0.06 0.34 -0.18 -0.55 8.46 8.13 1vh9B1 SER 58 HA 0.03 0.05 0.31 -0.75 4.49 4.14 1vh9B1 SER 58 HB2 0.15 0.13 0.03 -0.04 3.95 4.22 1vh9B1 SER 58 HB3 0.08 -0.04 -0.09 -0.04 3.93 3.84 1vh9B1 ALA 59 H 0.09 0.41 -0.35 -0.55 8.40 7.99 1vh9B1 ALA 59 HA 0.05 0.03 0.34 -0.75 4.34 4.00 1vh9B1 ALA 59 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 1vh9B1 ALA 60 H 0.01 0.38 -0.37 -0.55 8.40 7.88 1vh9B1 ALA 60 HA 0.00 0.01 0.38 -0.75 4.34 3.98 1vh9B1 ALA 60 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1vh9B1 LEU 61 H -0.00 0.53 -0.27 -0.55 8.37 8.09 1vh9B1 LEU 61 HA -0.03 0.03 0.33 -0.75 4.35 3.91 1vh9B1 LEU 61 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.63 1vh9B1 LEU 61 HB3 0.00 0.13 0.05 -0.04 1.64 1.78 1vh9B1 LEU 61 HG 0.00 -0.04 -0.33 -0.04 1.64 1.23 1vh9B1 LEU 61 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 1vh9B1 LEU 61 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 1vh9B1 ALA 62 H 0.01 0.46 -0.34 -0.55 8.40 7.98 1vh9B1 ALA 62 HA 0.02 0.00 0.28 -0.75 4.34 3.89 1vh9B1 ALA 62 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1vh9B1 GLU 63 H 0.01 0.60 -0.16 -0.55 8.60 8.51 1vh9B1 GLU 63 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 1vh9B1 GLU 63 HB2 0.02 0.03 0.03 -0.04 2.09 2.14 1vh9B1 GLU 63 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1vh9B1 GLU 63 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 1vh9B1 GLU 63 HG3 0.02 -0.08 0.01 -0.04 2.34 2.24 1vh9B1 THR 64 H -0.01 0.52 -0.41 -0.55 8.28 7.84 1vh9B1 THR 64 HA -0.00 -0.00 0.37 -0.75 4.39 4.00 1vh9B1 THR 64 HB -0.03 0.18 0.12 -0.04 4.32 4.55 1vh9B1 THR 64 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.93 1vh9B1 LEU 65 H -0.00 0.55 -0.19 -0.55 8.37 8.17 1vh9B1 LEU 65 HA 0.04 0.00 0.29 -0.75 4.35 3.93 1vh9B1 LEU 65 HB2 0.01 0.09 0.06 -0.04 1.64 1.75 1vh9B1 LEU 65 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.43 1vh9B1 LEU 65 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 1vh9B1 LEU 65 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 1vh9B1 LEU 65 HD23 0.11 -0.01 -0.25 -0.04 0.89 0.69 1vh9B1 GLY 66 H -0.05 0.65 -0.11 -0.55 8.43 8.37 1vh9B1 GLY 66 HA2 -0.56 0.02 0.28 -0.51 4.01 3.25 1vh9B1 GLY 66 HA3 -0.12 0.05 0.18 -0.51 4.01 3.61 1vh9B1 SER 67 H -0.07 0.52 -0.37 -0.55 8.46 7.99 1vh9B1 SER 67 HA -0.02 -0.01 0.31 -0.75 4.49 4.01 1vh9B1 SER 67 HB2 -0.03 0.16 0.12 -0.04 3.95 4.16 1vh9B1 SER 67 HB3 -0.02 -0.05 -0.07 -0.04 3.93 3.74 1vh9B1 MET 68 H -0.09 0.53 -0.15 -0.55 8.47 8.22 1vh9B1 MET 68 HA -0.04 0.03 0.39 -0.75 4.52 4.14 1vh9B1 MET 68 HB2 -0.03 0.05 0.06 -0.04 2.15 2.18 1vh9B1 MET 68 HB3 -0.12 0.07 0.06 -0.04 2.03 1.99 1vh9B1 MET 68 HG2 -0.59 -0.03 -0.07 -0.04 2.63 1.91 1vh9B1 MET 68 HG3 -0.34 -0.01 -0.20 -0.04 2.56 1.96 1vh9B1 MET 68 HE3 -0.19 0.01 -0.03 -0.04 2.10 1.85 1vh9B1 ALA 69 H -0.35 0.57 -0.20 -0.55 8.40 7.88 1vh9B1 ALA 69 HA -0.39 0.01 0.33 -0.75 4.34 3.54 1vh9B1 ALA 69 HB3 -0.92 0.02 -0.04 -0.04 1.41 0.43 1vh9B1 GLY 70 H -0.36 0.48 -0.40 -0.55 8.43 7.61 1vh9B1 GLY 70 HA2 0.53 0.02 0.27 -0.51 4.01 4.32 1vh9B1 GLY 70 HA3 0.21 0.02 0.17 -0.51 4.01 3.90 1vh9B1 PHE 71 H 0.13 0.46 -0.29 -0.55 8.34 8.08 1vh9B1 PHE 71 HA 0.01 -0.02 0.34 -0.75 4.62 4.19 1vh9B1 PHE 71 HB2 -0.05 -0.00 0.08 -0.04 3.15 3.13 1vh9B1 PHE 71 HB3 -0.11 0.16 0.16 -0.04 3.06 3.22 1vh9B1 PHE 71 HD2 -0.08 -0.02 -0.04 -0.04 7.28 7.09 1vh9B1 PHE 71 HE2 -0.06 -0.00 -0.07 -0.04 7.38 7.21 1vh9B1 PHE 71 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 1vh9B1 MET 72 H -0.05 0.55 -0.14 -0.55 8.47 8.27 1vh9B1 MET 72 HA -0.35 0.03 0.45 -0.75 4.52 3.89 1vh9B1 MET 72 HB2 -0.39 0.11 0.08 -0.04 2.15 1.91 1vh9B1 MET 72 HB3 -0.29 -0.02 0.19 -0.04 2.03 1.87 1vh9B1 MET 72 HG2 -0.29 -0.07 -0.04 -0.04 2.63 2.19 1vh9B1 MET 72 HG3 -0.27 0.16 0.01 -0.04 2.56 2.42 1vh9B1 MET 72 HE3 -1.18 0.01 -0.12 -0.04 2.10 0.76 1vh9B1 MET 73 H 0.11 0.33 -1.00 -0.55 8.47 7.36 1vh9B1 MET 73 HA 0.20 0.01 0.68 -0.75 4.52 4.66 1vh9B1 MET 73 HB2 0.45 0.14 0.04 -0.04 2.15 2.74 1vh9B1 MET 73 HB3 0.24 0.03 -0.02 -0.04 2.03 2.24 1vh9B1 MET 73 HG2 0.32 -0.09 -0.05 -0.04 2.63 2.77 1vh9B1 MET 73 HG3 0.12 -0.01 0.03 -0.04 2.56 2.67 1vh9B1 MET 73 HE3 -0.02 -0.02 -0.00 -0.04 2.10 2.02 1vh9B1 THR 74 H -0.11 0.44 -0.25 -0.55 8.28 7.81 1vh9B1 THR 74 HA -0.01 0.19 0.88 -0.75 4.39 4.69 1vh9B1 THR 74 HB -0.01 -0.10 -0.07 -0.04 4.32 4.10 1vh9B1 THR 74 HG23 0.07 0.03 -0.29 -0.04 1.22 0.99 1vh9B1 ARG 75 H -0.03 0.12 0.10 -0.55 8.46 8.10 1vh9B1 ARG 75 HA -0.10 0.23 0.88 -0.75 4.34 4.61 1vh9B1 ARG 75 HB2 -0.03 -0.06 0.12 -0.04 1.90 1.88 1vh9B1 ARG 75 HB3 -0.03 0.07 -0.04 -0.04 1.80 1.76 1vh9B1 ARG 75 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.56 1vh9B1 ARG 75 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1vh9B1 ARG 75 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 1vh9B1 ARG 75 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1vh9B1 ASP 76 H -0.04 0.12 0.13 -0.55 8.40 8.06 1vh9B1 ASP 76 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1vh9B1 ASP 76 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 1vh9B1 ASP 76 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 1vh9B1 GLY 77 H 0.03 0.12 0.13 -0.55 8.43 8.17 1vh9B1 GLY 77 HA2 0.02 -0.04 0.42 -0.51 4.01 3.91 1vh9B1 GLY 77 HA3 0.02 0.16 0.78 -0.51 4.01 4.46 1vh9B1 GLN 78 H 0.01 0.66 -0.26 -0.55 8.47 8.34 1vh9B1 GLN 78 HA 0.04 -0.13 0.62 -0.75 4.36 4.14 1vh9B1 GLN 78 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 1vh9B1 GLN 78 HB3 0.04 -0.00 -0.05 -0.04 2.02 1.96 1vh9B1 GLN 78 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 1vh9B1 GLN 78 HG3 0.01 0.07 -0.00 -0.04 2.39 2.42 1vh9B1 GLN 78 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1vh9B1 GLN 78 HE22 0.02 0.07 0.00 -0.04 7.69 7.74 1vh9B1 CYS 79 H 0.06 0.15 0.18 -0.55 8.50 8.34 1vh9B1 CYS 79 HA 0.17 0.17 0.64 -0.75 4.58 4.80 1vh9B1 CYS 79 HB2 0.08 0.09 -0.23 -0.04 2.97 2.86 1vh9B1 CYS 79 HB3 0.06 -0.11 0.02 -0.04 2.97 2.90 1vh9B1 VAL 80 H 0.14 0.18 0.14 -0.55 8.24 8.15 1vh9B1 VAL 80 HA 0.10 0.39 1.16 -0.75 4.13 5.03 1vh9B1 VAL 80 HB 0.15 -0.05 -0.10 -0.04 2.12 2.08 1vh9B1 VAL 80 HG13 0.16 0.01 -0.38 -0.04 0.97 0.72 1vh9B1 VAL 80 HG23 0.14 -0.03 -0.22 -0.04 0.95 0.80 1vh9B1 VAL 81 H 0.09 0.39 0.26 -0.55 8.24 8.43 1vh9B1 VAL 81 HA 0.05 0.08 0.67 -0.75 4.13 4.17 1vh9B1 VAL 81 HB 0.04 0.07 -0.18 -0.04 2.12 2.00 1vh9B1 VAL 81 HG13 0.05 0.02 -0.05 -0.04 0.97 0.95 1vh9B1 VAL 81 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 1vh9B1 GLY 82 H 0.04 0.14 0.12 -0.55 8.43 8.19 1vh9B1 GLY 82 HA2 0.09 0.13 0.62 -0.51 4.01 4.34 1vh9B1 GLY 82 HA3 0.05 0.01 0.31 -0.51 4.01 3.87 1vh9B1 THR 83 H 0.07 0.51 0.37 -0.55 8.28 8.68 1vh9B1 THR 83 HA 0.04 0.23 1.02 -0.75 4.39 4.92 1vh9B1 THR 83 HB 0.03 -0.01 -0.04 -0.04 4.32 4.26 1vh9B1 THR 83 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 1vh9B1 GLU 84 H 0.06 0.24 0.28 -0.55 8.60 8.63 1vh9B1 GLU 84 HA 0.03 0.21 0.97 -0.75 4.29 4.75 1vh9B1 GLU 84 HB2 0.03 0.00 -0.07 -0.04 2.09 2.00 1vh9B1 GLU 84 HB3 0.04 -0.09 0.15 -0.04 1.99 2.05 1vh9B1 GLU 84 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1vh9B1 GLU 84 HG3 0.02 0.02 -0.28 -0.04 2.34 2.06 1vh9B1 LEU 85 H 0.03 0.28 0.18 -0.55 8.37 8.31 1vh9B1 LEU 85 HA 0.04 0.33 1.12 -0.75 4.35 5.09 1vh9B1 LEU 85 HB2 0.04 -0.02 -0.08 -0.04 1.64 1.54 1vh9B1 LEU 85 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 1vh9B1 LEU 85 HG 0.02 0.01 -0.33 -0.04 1.64 1.30 1vh9B1 LEU 85 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 1vh9B1 LEU 85 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 1vh9B1 ASN 86 H 0.02 0.50 0.39 -0.55 8.53 8.89 1vh9B1 ASN 86 HA -0.01 0.15 0.73 -0.75 4.76 4.88 1vh9B1 ASN 86 HB2 -0.02 0.00 0.10 -0.04 2.88 2.92 1vh9B1 ASN 86 HB3 -0.00 0.05 0.01 -0.04 2.79 2.81 1vh9B1 ASN 86 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.92 1vh9B1 ASN 86 HD22 0.01 0.01 -0.12 -0.04 7.74 7.60 1vh9B1 ALA 87 H -0.08 0.29 0.21 -0.55 8.40 8.27 1vh9B1 ALA 87 HA -0.12 0.28 0.85 -0.75 4.34 4.60 1vh9B1 ALA 87 HB3 -0.15 0.00 -0.13 -0.04 1.41 1.09 1vh9B1 THR 88 H -0.26 0.57 0.31 -0.55 8.28 8.35 1vh9B1 THR 88 HA -0.29 0.17 0.94 -0.75 4.39 4.46 1vh9B1 THR 88 HB -0.31 -0.05 0.19 -0.04 4.32 4.11 1vh9B1 THR 88 HG23 -0.15 0.01 -0.16 -0.04 1.22 0.88 1vh9B1 HIS 89 H -0.28 0.20 0.11 -0.55 8.41 7.89 1vh9B1 HIS 89 HA -0.17 0.13 0.85 -0.75 4.63 4.68 1vh9B1 HIS 89 HB2 -0.06 0.01 0.18 -0.04 3.26 3.35 1vh9B1 HIS 89 HB3 -0.05 0.06 0.03 -0.04 3.20 3.20 1vh9B1 HIS 89 HD2 -0.04 0.03 0.02 -0.04 6.97 6.95 1vh9B1 HIS 89 HE1 -0.00 0.08 -0.04 -0.04 7.75 7.75 1vh9B1 HIS 90 H -0.12 0.46 0.28 -0.55 8.41 8.48 1vh9B1 HIS 90 HA 0.01 0.09 0.57 -0.75 4.63 4.55 1vh9B1 HIS 90 HB2 -0.00 0.09 -0.03 -0.04 3.26 3.28 1vh9B1 HIS 90 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.11 1vh9B1 HIS 90 HD2 -0.05 -0.09 -0.47 -0.04 6.97 6.31 1vh9B1 HIS 90 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1vh9B1 ARG 91 H 0.10 0.38 0.25 -0.55 8.46 8.64 1vh9B1 ARG 91 HA 0.05 0.16 0.80 -0.75 4.34 4.60 1vh9B1 ARG 91 HB2 0.07 0.04 -0.18 -0.04 1.90 1.78 1vh9B1 ARG 91 HB3 0.07 -0.04 0.09 -0.04 1.80 1.88 1vh9B1 ARG 91 HG2 0.04 0.18 -0.08 -0.04 1.67 1.77 1vh9B1 ARG 91 HG3 0.03 -0.01 0.08 -0.04 1.67 1.72 1vh9B1 ARG 91 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1vh9B1 ARG 91 HD3 0.05 -0.05 -0.14 -0.04 3.22 3.03 1vh9B1 PRO 92 HA 0.00 0.09 0.66 -0.51 4.44 4.69 1vh9B1 PRO 92 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1vh9B1 PRO 92 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 1vh9B1 PRO 92 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1vh9B1 PRO 92 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1vh9B1 PRO 92 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 1vh9B1 PRO 92 HD3 0.01 0.17 0.13 -0.04 3.65 3.92 1vh9B1 VAL 93 H 0.01 0.26 0.27 -0.55 8.24 8.23 1vh9B1 VAL 93 HA 0.03 0.13 0.75 -0.75 4.13 4.29 1vh9B1 VAL 93 HB 0.04 -0.02 -0.01 -0.04 2.12 2.09 1vh9B1 VAL 93 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.95 1vh9B1 VAL 93 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 1vh9B1 SER 94 H 0.04 0.05 0.21 -0.55 8.46 8.22 1vh9B1 SER 94 HA 0.09 0.15 1.00 -0.75 4.49 4.97 1vh9B1 SER 94 HB2 -0.00 0.18 0.16 -0.04 3.95 4.24 1vh9B1 SER 94 HB3 -0.00 -0.03 -0.11 -0.04 3.93 3.74 1vh9B1 GLU 95 H 0.06 0.02 0.24 -0.55 8.60 8.37 1vh9B1 GLU 95 HA 0.08 0.41 0.77 -0.75 4.29 4.80 1vh9B1 GLU 95 HB2 0.04 -0.05 0.17 -0.04 2.09 2.21 1vh9B1 GLU 95 HB3 0.06 0.13 -0.07 -0.04 1.99 2.07 1vh9B1 GLU 95 HG2 0.04 -0.10 -0.03 -0.04 2.34 2.21 1vh9B1 GLU 95 HG3 0.03 -0.02 -0.12 -0.04 2.34 2.19 1vh9B1 GLY 96 H 0.02 0.19 0.22 -0.55 8.43 8.31 1vh9B1 GLY 96 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1vh9B1 GLY 96 HA3 0.02 0.08 0.75 -0.51 4.01 4.35 1vh9B1 LYS 97 H 0.02 0.24 0.29 -0.55 8.42 8.42 1vh9B1 LYS 97 HA 0.00 0.16 0.81 -0.75 4.32 4.54 1vh9B1 LYS 97 HB2 0.00 0.09 -0.06 -0.04 1.87 1.86 1vh9B1 LYS 97 HB3 -0.00 -0.03 -0.21 -0.04 1.79 1.51 1vh9B1 LYS 97 HG2 0.01 -0.12 0.01 -0.04 1.46 1.33 1vh9B1 LYS 97 HG3 0.02 0.03 -0.27 -0.04 1.46 1.20 1vh9B1 LYS 97 HD2 0.01 0.03 -0.12 -0.04 1.69 1.56 1vh9B1 LYS 97 HD3 0.00 -0.00 -0.10 -0.04 1.68 1.54 1vh9B1 LYS 97 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 1vh9B1 LYS 97 HE3 0.02 0.01 -0.11 -0.04 2.99 2.87 1vh9B1 VAL 98 H 0.01 0.58 0.30 -0.55 8.24 8.59 1vh9B1 VAL 98 HA 0.06 0.24 1.03 -0.75 4.13 4.71 1vh9B1 VAL 98 HB 0.05 0.01 -0.02 -0.04 2.12 2.12 1vh9B1 VAL 98 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 1vh9B1 VAL 98 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1vh9B1 ARG 99 H 0.12 0.57 0.31 -0.55 8.46 8.91 1vh9B1 ARG 99 HA 0.06 0.27 1.12 -0.75 4.34 5.04 1vh9B1 ARG 99 HB2 0.07 -0.01 -0.13 -0.04 1.90 1.79 1vh9B1 ARG 99 HB3 0.15 -0.01 0.12 -0.04 1.80 2.01 1vh9B1 ARG 99 HG2 0.12 -0.00 -0.26 -0.04 1.67 1.48 1vh9B1 ARG 99 HG3 0.07 0.02 -0.06 -0.04 1.67 1.66 1vh9B1 ARG 99 HD2 0.03 -0.01 -0.11 -0.04 3.22 3.09 1vh9B1 ARG 99 HD3 0.03 -0.00 -0.10 -0.04 3.22 3.11 1vh9B1 GLY 100 H 0.06 0.62 0.36 -0.55 8.43 8.93 1vh9B1 GLY 100 HA2 0.09 0.29 1.04 -0.51 4.01 4.92 1vh9B1 GLY 100 HA3 0.06 -0.03 0.28 -0.51 4.01 3.80 1vh9B1 VAL 101 H 0.15 0.67 0.39 -0.55 8.24 8.90 1vh9B1 VAL 101 HA 0.14 0.20 1.07 -0.75 4.13 4.78 1vh9B1 VAL 101 HB 0.30 -0.04 0.20 -0.04 2.12 2.53 1vh9B1 VAL 101 HG13 0.15 -0.00 -0.13 -0.04 0.97 0.95 1vh9B1 VAL 101 HG23 0.21 0.01 -0.16 -0.04 0.95 0.97 1vh9B1 CYS 102 H 0.13 0.70 0.37 -0.55 8.50 9.15 1vh9B1 CYS 102 HA 0.17 0.41 1.18 -0.75 4.58 5.58 1vh9B1 CYS 102 HB2 0.07 -0.10 -0.08 -0.04 2.97 2.81 1vh9B1 CYS 102 HB3 0.08 0.01 0.15 -0.04 2.97 3.16 1vh9B1 GLN 103 H 0.26 0.51 0.39 -0.55 8.47 9.08 1vh9B1 GLN 103 HA 0.31 0.24 0.92 -0.75 4.36 5.08 1vh9B1 GLN 103 HB2 0.14 -0.06 0.06 -0.04 2.15 2.25 1vh9B1 GLN 103 HB3 0.12 0.13 0.16 -0.04 2.02 2.39 1vh9B1 GLN 103 HG2 0.15 0.09 -0.05 -0.04 2.40 2.55 1vh9B1 GLN 103 HG3 0.16 -0.13 -0.44 -0.04 2.39 1.94 1vh9B1 GLN 103 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.96 1vh9B1 GLN 103 HE22 0.13 -0.03 -0.11 -0.04 7.69 7.65 1vh9B1 PRO 104 HA -0.34 0.07 0.69 -0.51 4.44 4.34 1vh9B1 PRO 104 HB2 -0.39 -0.01 -0.09 -0.04 2.28 1.75 1vh9B1 PRO 104 HB3 -0.60 0.03 0.04 -0.04 2.02 1.46 1vh9B1 PRO 104 HG2 -0.08 0.03 0.09 -0.04 2.03 2.03 1vh9B1 PRO 104 HG3 -0.12 0.07 0.07 -0.04 2.03 2.01 1vh9B1 PRO 104 HD2 0.11 0.21 0.33 -0.04 3.68 4.30 1vh9B1 PRO 104 HD3 0.35 0.12 0.15 -0.04 3.65 4.23 1vh9B1 LEU 105 H -0.31 0.43 0.45 -0.55 8.37 8.39 1vh9B1 LEU 105 HA -0.05 0.18 0.87 -0.75 4.35 4.60 1vh9B1 LEU 105 HB2 -0.06 -0.00 0.01 -0.04 1.64 1.55 1vh9B1 LEU 105 HB3 -0.02 -0.03 0.00 -0.04 1.64 1.56 1vh9B1 LEU 105 HG 0.03 -0.04 -0.19 -0.04 1.64 1.40 1vh9B1 LEU 105 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1vh9B1 LEU 105 HD23 0.02 0.04 -0.06 -0.04 0.89 0.86 1vh9B1 HIS 106 H -0.27 0.23 0.34 -0.55 8.41 8.18 1vh9B1 HIS 106 HA -0.16 0.17 0.68 -0.75 4.63 4.57 1vh9B1 HIS 106 HB2 -0.11 0.11 -0.11 -0.04 3.26 3.12 1vh9B1 HIS 106 HB3 -0.15 -0.10 0.04 -0.04 3.20 2.95 1vh9B1 HIS 106 HD2 -0.10 -0.08 -0.33 -0.04 6.97 6.42 1vh9B1 HIS 106 HE1 -0.05 0.02 -0.07 -0.04 7.75 7.60 1vh9B1 LEU 107 H -0.55 0.24 0.08 -0.55 8.37 7.59 1vh9B1 LEU 107 HA -0.42 0.17 1.09 -0.75 4.35 4.44 1vh9B1 LEU 107 HB2 -0.27 -0.01 0.16 -0.04 1.64 1.48 1vh9B1 LEU 107 HB3 -0.22 0.11 0.03 -0.04 1.64 1.53 1vh9B1 LEU 107 HG -0.42 -0.14 -0.25 -0.04 1.64 0.79 1vh9B1 LEU 107 HD13 -0.20 0.03 -0.03 -0.04 0.93 0.68 1vh9B1 LEU 107 HD23 -0.56 0.04 -0.01 -0.04 0.89 0.31 1vh9B1 GLY 108 H -0.26 0.68 0.34 -0.55 8.43 8.63 1vh9B1 GLY 108 HA2 -0.16 0.16 0.98 -0.51 4.01 4.48 1vh9B1 GLY 108 HA3 -0.02 -0.13 0.37 -0.51 4.01 3.72 1vh9B1 ARG 109 H -0.02 0.12 0.19 -0.55 8.46 8.20 1vh9B1 ARG 109 HA -0.01 0.15 0.40 -0.75 4.34 4.12 1vh9B1 ARG 109 HB2 -0.00 0.05 0.12 -0.04 1.90 2.03 1vh9B1 ARG 109 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 1vh9B1 ARG 109 HG2 0.00 -0.01 0.08 -0.04 1.67 1.70 1vh9B1 ARG 109 HG3 0.01 -0.14 0.04 -0.04 1.67 1.54 1vh9B1 ARG 109 HD2 0.01 0.07 -0.16 -0.04 3.22 3.10 1vh9B1 ARG 109 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1vh9B1 GLN 110 H 0.02 -0.15 -0.23 -0.55 8.47 7.56 1vh9B1 GLN 110 HA 0.03 0.34 1.03 -0.75 4.36 5.00 1vh9B1 ASN 111 H 0.05 -0.10 0.04 -0.55 8.53 7.97 1vh9B1 ASN 111 HA 0.06 0.31 1.07 -0.75 4.76 5.44 1vh9B1 ASN 111 HB2 0.09 -0.09 0.03 -0.04 2.88 2.86 1vh9B1 ASN 111 HB3 0.06 0.01 0.14 -0.04 2.79 2.97 1vh9B1 ASN 111 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1vh9B1 ASN 111 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.66 1vh9B1 GLN 112 H 0.06 0.41 0.40 -0.55 8.47 8.79 1vh9B1 GLN 112 HA -0.15 0.19 0.79 -0.75 4.36 4.44 1vh9B1 GLN 112 HB2 0.10 -0.10 -0.03 -0.04 2.15 2.08 1vh9B1 GLN 112 HB3 -0.37 0.04 0.16 -0.04 2.02 1.81 1vh9B1 GLN 112 HG2 -0.02 0.18 -0.17 -0.04 2.40 2.35 1vh9B1 GLN 112 HG3 0.09 -0.07 -0.59 -0.04 2.39 1.78 1vh9B1 GLN 112 HE21 0.28 0.11 -0.09 -0.04 6.97 7.23 1vh9B1 GLN 112 HE22 0.12 0.09 -0.12 -0.04 7.69 7.74 1vh9B1 SER 113 H -0.43 0.58 0.40 -0.55 8.46 8.47 1vh9B1 SER 113 HA -0.03 0.23 1.01 -0.75 4.49 4.94 1vh9B1 SER 113 HB2 -0.02 0.02 -0.07 -0.04 3.95 3.84 1vh9B1 SER 113 HB3 -0.06 -0.10 0.13 -0.04 3.93 3.87 1vh9B1 TRP 114 H 0.21 0.64 0.33 -0.55 7.97 8.61 1vh9B1 TRP 114 HA 0.05 0.18 1.21 -0.75 4.62 5.31 1vh9B1 TRP 114 HB2 0.06 -0.07 0.06 -0.04 3.23 3.24 1vh9B1 TRP 114 HB3 0.08 0.08 -0.07 -0.04 3.23 3.29 1vh9B1 TRP 114 HD1 0.07 0.06 -0.17 -0.04 7.22 7.14 1vh9B1 TRP 114 HE1 0.08 -0.01 -0.16 -0.04 10.20 10.07 1vh9B1 TRP 114 HE3 0.10 0.03 -0.53 -0.04 7.59 7.15 1vh9B1 TRP 114 HZ2 0.13 0.08 -0.28 -0.04 7.44 7.33 1vh9B1 TRP 114 HZ3 0.06 0.05 -0.15 -0.04 7.13 7.04 1vh9B1 TRP 114 HH2 0.13 0.08 -0.18 -0.04 7.19 7.17 1vh9B1 GLU 115 H 0.28 0.76 0.38 -0.55 8.60 9.48 1vh9B1 GLU 115 HA 0.12 0.18 0.96 -0.75 4.29 4.80 1vh9B1 GLU 115 HB2 0.09 -0.02 0.06 -0.04 2.09 2.18 1vh9B1 GLU 115 HB3 0.14 0.07 0.20 -0.04 1.99 2.35 1vh9B1 GLU 115 HG2 0.10 -0.02 -0.25 -0.04 2.34 2.13 1vh9B1 GLU 115 HG3 0.07 0.02 0.05 -0.04 2.34 2.44 1vh9B1 ILE 116 H 0.09 0.65 0.27 -0.55 8.25 8.71 1vh9B1 ILE 116 HA 0.11 0.38 0.96 -0.75 4.18 4.87 1vh9B1 ILE 116 HB 0.06 -0.09 0.02 -0.04 1.89 1.83 1vh9B1 ILE 116 HG12 0.05 -0.01 -0.11 -0.04 1.49 1.39 1vh9B1 ILE 116 HG13 0.12 0.18 -0.30 -0.04 1.21 1.17 1vh9B1 ILE 116 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.64 1vh9B1 ILE 116 HD13 0.12 -0.02 -0.34 -0.04 0.88 0.61 1vh9B1 VAL 117 H 0.08 0.55 0.33 -0.55 8.24 8.64 1vh9B1 VAL 117 HA -0.09 0.20 1.14 -0.75 4.13 4.62 1vh9B1 VAL 117 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 1vh9B1 VAL 117 HG13 -0.54 0.01 -0.00 -0.04 0.97 0.39 1vh9B1 VAL 117 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1vh9B1 VAL 118 H -0.20 0.63 0.40 -0.55 8.24 8.51 1vh9B1 VAL 118 HA -0.02 0.34 1.09 -0.75 4.13 4.79 1vh9B1 VAL 118 HB -0.04 -0.10 0.16 -0.04 2.12 2.09 1vh9B1 VAL 118 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.72 1vh9B1 VAL 118 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.71 1vh9B1 PHE 119 H 0.22 0.71 0.38 -0.55 8.34 9.10 1vh9B1 PHE 119 HA 0.05 0.19 1.05 -0.75 4.62 5.15 1vh9B1 PHE 119 HB2 0.03 0.01 0.06 -0.04 3.15 3.21 1vh9B1 PHE 119 HB3 0.03 -0.04 -0.12 -0.04 3.06 2.89 1vh9B1 PHE 119 HD2 0.04 0.09 -0.28 -0.04 7.28 7.09 1vh9B1 PHE 119 HE2 0.04 0.01 -0.06 -0.04 7.38 7.33 1vh9B1 PHE 119 HZ 0.04 0.00 -0.05 -0.04 7.32 7.27 1vh9B1 ASP 120 H 0.16 0.52 0.25 -0.55 8.40 8.78 1vh9B1 ASP 120 HA 0.08 0.19 0.74 -0.75 4.63 4.89 1vh9B1 ASP 120 HB2 0.06 -0.04 0.24 -0.04 2.71 2.93 1vh9B1 ASP 120 HB3 0.07 0.10 0.10 -0.04 2.70 2.92 1vh9B1 GLU 121 H 0.05 0.19 0.25 -0.55 8.60 8.55 1vh9B1 GLU 121 HA 0.04 0.15 0.43 -0.75 4.29 4.16 1vh9B1 GLU 121 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 1vh9B1 GLU 121 HB3 0.02 0.03 0.14 -0.04 1.99 2.15 1vh9B1 GLU 121 HG2 0.03 0.17 0.19 -0.04 2.34 2.69 1vh9B1 GLU 121 HG3 0.03 0.02 0.27 -0.04 2.34 2.62 1vh9B1 GLN 122 H 0.05 0.01 -0.26 -0.55 8.47 7.72 1vh9B1 GLN 122 HA 0.02 0.20 0.58 -0.75 4.36 4.41 1vh9B1 GLN 122 HB2 0.04 -0.07 0.03 -0.04 2.15 2.12 1vh9B1 GLN 122 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1vh9B1 GLN 122 HG2 0.02 0.06 -0.00 -0.04 2.40 2.44 1vh9B1 GLN 122 HG3 0.03 -0.09 0.01 -0.04 2.39 2.29 1vh9B1 GLN 122 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1vh9B1 GLN 122 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1vh9B1 GLY 123 H 0.07 0.43 -0.50 -0.55 8.43 7.88 1vh9B1 GLY 123 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 1vh9B1 GLY 123 HA3 -0.01 0.13 0.48 -0.51 4.01 4.11 1vh9B1 ARG 124 H 0.12 -0.08 -0.27 -0.55 8.46 7.68 1vh9B1 ARG 124 HA 0.15 0.19 0.75 -0.75 4.34 4.67 1vh9B1 ARG 124 HB2 0.08 -0.12 0.02 -0.04 1.90 1.84 1vh9B1 ARG 124 HB3 0.07 0.11 -0.04 -0.04 1.80 1.90 1vh9B1 ARG 124 HG2 0.05 0.07 -0.08 -0.04 1.67 1.67 1vh9B1 ARG 124 HG3 0.06 0.00 -0.24 -0.04 1.67 1.45 1vh9B1 ARG 124 HD2 0.04 0.04 -0.02 -0.04 3.22 3.23 1vh9B1 ARG 124 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1vh9B1 ARG 125 H 0.12 0.17 0.15 -0.55 8.46 8.35 1vh9B1 ARG 125 HA -0.23 0.10 0.52 -0.75 4.34 3.98 1vh9B1 ARG 125 HB2 -0.01 0.04 0.11 -0.04 1.90 1.99 1vh9B1 ARG 125 HB3 -0.04 -0.00 0.14 -0.04 1.80 1.86 1vh9B1 ARG 125 HG2 0.08 -0.05 -0.31 -0.04 1.67 1.35 1vh9B1 ARG 125 HG3 -0.23 0.02 -0.01 -0.04 1.67 1.41 1vh9B1 ARG 125 HD2 -0.21 0.00 -0.05 -0.04 3.22 2.92 1vh9B1 ARG 125 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 1vh9B1 CYS 126 H -0.07 0.65 0.51 -0.55 8.50 9.04 1vh9B1 CYS 126 HA 0.09 0.17 1.04 -0.75 4.58 5.12 1vh9B1 CYS 126 HB2 0.02 0.00 0.02 -0.04 2.97 2.97 1vh9B1 CYS 126 HB3 0.05 0.08 0.05 -0.04 2.97 3.10 1vh9B1 CYS 127 H -0.03 0.32 0.35 -0.55 8.50 8.59 1vh9B1 CYS 127 HA -0.20 0.22 0.92 -0.75 4.58 4.77 1vh9B1 CYS 127 HB2 0.06 0.00 -0.18 -0.04 2.97 2.80 1vh9B1 CYS 127 HB3 -0.01 -0.07 0.02 -0.04 2.97 2.87 1vh9B1 THR 128 H -0.27 0.47 0.35 -0.55 8.28 8.27 1vh9B1 THR 128 HA -0.02 0.20 1.16 -0.75 4.39 4.97 1vh9B1 THR 128 HB 0.07 -0.04 0.17 -0.04 4.32 4.49 1vh9B1 THR 128 HG23 0.04 0.01 -0.07 -0.04 1.22 1.17 1vh9B1 CYS 129 H 0.00 0.72 0.42 -0.55 8.50 9.09 1vh9B1 CYS 129 HA -0.03 0.21 1.10 -0.75 4.58 5.11 1vh9B1 CYS 129 HB2 0.02 -0.03 0.04 -0.04 2.97 2.97 1vh9B1 CYS 129 HB3 0.01 0.06 0.14 -0.04 2.97 3.14 1vh9B1 ARG 130 H 0.03 0.48 0.34 -0.55 8.46 8.76 1vh9B1 ARG 130 HA 0.10 0.33 0.94 -0.75 4.34 4.96 1vh9B1 ARG 130 HB2 0.04 -0.01 -0.16 -0.04 1.90 1.73 1vh9B1 ARG 130 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 1vh9B1 ARG 130 HG2 0.06 -0.04 -0.13 -0.04 1.67 1.52 1vh9B1 ARG 130 HG3 0.07 0.11 -0.02 -0.04 1.67 1.78 1vh9B1 ARG 130 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 1vh9B1 ARG 130 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 1vh9B1 LEU 131 H 0.18 0.58 0.32 -0.55 8.37 8.90 1vh9B1 LEU 131 HA 0.10 0.34 1.25 -0.75 4.35 5.28 1vh9B1 LEU 131 HB2 0.10 -0.03 -0.10 -0.04 1.64 1.57 1vh9B1 LEU 131 HB3 0.21 -0.05 0.06 -0.04 1.64 1.82 1vh9B1 LEU 131 HG 0.18 0.08 -0.51 -0.04 1.64 1.35 1vh9B1 LEU 131 HD13 0.07 0.02 -0.07 -0.04 0.93 0.91 1vh9B1 LEU 131 HD23 0.08 -0.03 -0.17 -0.04 0.89 0.73 1vh9B1 GLY 132 H 0.09 0.74 0.44 -0.55 8.43 9.16 1vh9B1 GLY 132 HA2 0.11 0.26 1.08 -0.51 4.01 4.94 1vh9B1 GLY 132 HA3 0.07 -0.01 0.48 -0.51 4.01 4.04 1vh9B1 THR 133 H 0.14 0.59 0.37 -0.55 8.28 8.82 1vh9B1 THR 133 HA 0.12 0.16 1.10 -0.75 4.39 5.03 1vh9B1 THR 133 HB 0.19 -0.02 -0.14 -0.04 4.32 4.31 1vh9B1 THR 133 HG23 0.26 -0.00 -0.43 -0.04 1.22 1.01 1vh9B1 ALA 134 H 0.09 0.66 0.35 -0.55 8.40 8.96 1vh9B1 ALA 134 HA 0.07 0.23 1.06 -0.75 4.34 4.95 1vh9B1 ALA 134 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1vh9B1 VAL 135 H 0.06 0.56 0.25 -0.55 8.24 8.56 1vh9B1 VAL 135 HA 0.08 0.12 0.94 -0.75 4.13 4.52 1vh9B1 VAL 135 HB 0.06 -0.02 -0.06 -0.04 2.12 2.05 1vh9B1 VAL 135 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.76 1vh9B1 VAL 135 HG23 0.04 0.14 0.05 -0.04 0.95 1.14 1vh9B1 LEU 136 H 0.06 0.90 0.35 -0.55 8.37 9.13 1vh9B1 LEU 136 HA 0.03 0.18 0.88 -0.75 4.35 4.70 1vh9B1 LEU 136 HB2 0.04 -0.09 0.20 -0.04 1.64 1.75 1vh9B1 LEU 136 HB3 0.03 0.07 0.09 -0.04 1.64 1.79 1vh9B1 LEU 136 HG 0.04 0.01 -0.20 -0.04 1.64 1.45 1vh9B1 LEU 136 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1vh9B1 LEU 136 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1vh9B1 GLY 137 H 0.04 0.06 0.14 -0.55 8.43 8.12 1vh9B1 GLY 137 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 1vh9B1 GLY 137 HA3 0.02 0.30 0.76 -0.51 4.01 4.58