============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 25 0.840 -108.677 89.793 -90.944 -99.200 -91.000 TYR 29 0.840 -108.963 87.480 -85.113 -99.200 -91.000 TYR 89 0.840 -65.691 139.327 -67.755 -99.200 -91.000 HIS 105 0.900 -85.268 141.837 -75.984 -99.200 -91.000 TYR 126 0.840 -71.507 136.500 -86.967 -99.200 -91.000 TYR 130 0.840 -85.532 130.086 -82.654 -99.200 -91.000 HIS 133 0.900 -92.396 128.385 -88.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vspG1 MET 1 HA 0.01 -0.03 0.05 -0.75 4.52 3.80 1vspG1 MET 1 HB2 0.02 -0.08 -0.13 -0.04 2.15 1.92 1vspG1 MET 1 HB3 0.02 0.01 -0.22 -0.04 2.03 1.81 1vspG1 MET 1 HG2 0.02 -0.02 -0.07 -0.04 2.63 2.52 1vspG1 MET 1 HG3 0.02 0.13 0.07 -0.04 2.56 2.73 1vspG1 MET 1 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1vspG1 LYS 2 H 0.01 0.25 0.03 -0.55 8.42 8.16 1vspG1 LYS 2 HA 0.01 -0.20 0.24 -0.75 4.32 3.62 1vspG1 LYS 2 HB2 0.01 -0.03 0.02 -0.04 1.87 1.82 1vspG1 LYS 2 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 1vspG1 LYS 2 HG2 0.01 0.08 -0.04 -0.04 1.46 1.46 1vspG1 LYS 2 HG3 0.01 -0.14 -0.05 -0.04 1.46 1.24 1vspG1 LYS 2 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1vspG1 LYS 2 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1vspG1 LYS 2 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 1vspG1 LYS 2 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 1vspG1 VAL 3 H 0.02 -0.12 -0.30 -0.55 8.24 7.29 1vspG1 VAL 3 HA 0.01 0.26 0.37 -0.75 4.13 4.02 1vspG1 VAL 3 HB 0.03 -0.09 0.01 -0.04 2.12 2.02 1vspG1 VAL 3 HG13 0.02 -0.04 -0.20 -0.04 0.97 0.71 1vspG1 VAL 3 HG23 0.02 0.11 0.16 -0.04 0.95 1.20 1vspG1 ILE 4 H 0.01 0.46 0.34 -0.55 8.25 8.51 1vspG1 ILE 4 HA 0.00 1.06 0.86 -0.75 4.18 5.35 1vspG1 ILE 4 HB 0.00 -0.05 0.03 -0.04 1.89 1.84 1vspG1 ILE 4 HG12 0.00 -0.05 -0.14 -0.04 1.49 1.27 1vspG1 ILE 4 HG13 0.00 0.13 -0.27 -0.04 1.21 1.03 1vspG1 ILE 4 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1vspG1 ILE 4 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.74 1vspG1 LEU 5 H -0.00 0.20 0.20 -0.55 8.37 8.22 1vspG1 LEU 5 HA -0.01 -0.09 1.13 -0.75 4.35 4.62 1vspG1 LEU 5 HB2 -0.01 0.02 0.02 -0.04 1.64 1.64 1vspG1 LEU 5 HB3 -0.02 -0.15 0.09 -0.04 1.64 1.52 1vspG1 LEU 5 HG -0.02 -0.06 -0.16 -0.04 1.64 1.36 1vspG1 LEU 5 HD13 -0.02 0.06 -0.03 -0.04 0.93 0.89 1vspG1 LEU 5 HD23 0.00 -0.02 -0.37 -0.04 0.89 0.45 1vspG1 LEU 6 H -0.02 0.17 0.26 -0.55 8.37 8.23 1vspG1 LEU 6 HA -0.01 0.23 0.83 -0.75 4.35 4.65 1vspG1 LEU 6 HB2 -0.02 -0.02 -0.08 -0.04 1.64 1.49 1vspG1 LEU 6 HB3 -0.02 0.08 0.25 -0.04 1.64 1.91 1vspG1 LEU 6 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 1vspG1 LEU 6 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1vspG1 LEU 6 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1vspG1 GLU 7 H -0.02 0.18 0.27 -0.55 8.60 8.48 1vspG1 GLU 7 HA -0.01 -0.11 0.68 -0.75 4.29 4.09 1vspG1 GLU 7 HB2 -0.01 0.06 0.25 -0.04 2.09 2.35 1vspG1 GLU 7 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 1vspG1 GLU 7 HG2 -0.02 -0.06 -0.07 -0.04 2.34 2.15 1vspG1 GLU 7 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.28 1vspG1 PRO 8 HA -0.03 0.35 0.81 -0.51 4.44 5.06 1vspG1 PRO 8 HB2 -0.08 -0.15 0.23 -0.04 2.28 2.24 1vspG1 PRO 8 HB3 -0.06 0.09 0.07 -0.04 2.02 2.08 1vspG1 PRO 8 HG2 -0.06 0.04 0.04 -0.04 2.03 2.00 1vspG1 PRO 8 HG3 -0.07 0.09 0.04 -0.04 2.03 2.05 1vspG1 PRO 8 HD2 -0.03 0.03 0.06 -0.04 3.68 3.70 1vspG1 PRO 8 HD3 -0.03 -0.44 0.38 -0.04 3.65 3.52 1vspG1 LEU 9 H -0.06 0.05 0.08 -0.55 8.37 7.89 1vspG1 LEU 9 HA -0.01 0.04 0.28 -0.75 4.35 3.92 1vspG1 LEU 9 HB2 -0.01 -0.08 -0.46 -0.04 1.64 1.05 1vspG1 LEU 9 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 1vspG1 LEU 9 HG 0.01 0.04 0.03 -0.04 1.64 1.68 1vspG1 LEU 9 HD13 0.00 0.03 -0.11 -0.04 0.93 0.82 1vspG1 LEU 9 HD23 0.01 -0.12 0.03 -0.04 0.89 0.78 1vspG1 GLU 10 H 0.02 0.14 0.08 -0.55 8.60 8.29 1vspG1 GLU 10 HA 0.02 0.12 0.52 -0.75 4.29 4.19 1vspG1 GLU 10 HB2 0.01 0.00 0.02 -0.04 2.09 2.09 1vspG1 GLU 10 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 1vspG1 GLU 10 HG2 0.04 -0.10 0.06 -0.04 2.34 2.29 1vspG1 GLU 10 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1vspG1 ASN 11 H 0.00 -0.14 -0.75 -0.55 8.53 7.10 1vspG1 ASN 11 HA 0.00 0.18 0.64 -0.75 4.76 4.83 1vspG1 ASN 11 HB2 0.00 -0.01 -0.17 -0.04 2.88 2.66 1vspG1 ASN 11 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 1vspG1 ASN 11 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 1vspG1 ASN 11 HD22 0.00 0.02 0.05 -0.04 7.74 7.78 1vspG1 LEU 12 H -0.00 0.17 0.08 -0.55 8.37 8.07 1vspG1 LEU 12 HA -0.01 0.32 0.61 -0.75 4.35 4.52 1vspG1 LEU 12 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.62 1vspG1 LEU 12 HB3 -0.00 0.11 -0.10 -0.04 1.64 1.61 1vspG1 LEU 12 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1vspG1 LEU 12 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 1vspG1 LEU 12 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1vspG1 GLY 13 H -0.01 0.08 -0.26 -0.55 8.43 7.69 1vspG1 GLY 13 HA2 -0.01 0.06 0.23 -0.51 4.01 3.78 1vspG1 GLY 13 HA3 -0.01 -0.18 -0.29 -0.51 4.01 3.02 1vspG1 ASP 14 H -0.01 0.42 -0.10 -0.55 8.40 8.16 1vspG1 ASP 14 HA -0.00 0.15 0.40 -0.75 4.63 4.43 1vspG1 ASP 14 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 1vspG1 ASP 14 HB3 -0.01 0.04 0.24 -0.04 2.70 2.93 1vspG1 VAL 15 H -0.00 0.12 -0.91 -0.55 8.24 6.89 1vspG1 VAL 15 HA -0.00 0.08 0.47 -0.75 4.13 3.92 1vspG1 VAL 15 HB -0.00 -0.03 -0.00 -0.04 2.12 2.04 1vspG1 VAL 15 HG13 0.00 0.03 -0.12 -0.04 0.97 0.84 1vspG1 VAL 15 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 1vspG1 GLY 16 H -0.00 0.41 -0.17 -0.55 8.43 8.12 1vspG1 GLY 16 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1vspG1 GLY 16 HA3 0.00 0.09 0.51 -0.51 4.01 4.10 1vspG1 GLN 17 H -0.00 0.22 0.14 -0.55 8.47 8.28 1vspG1 GLN 17 HA 0.00 0.06 0.39 -0.75 4.36 4.06 1vspG1 GLN 17 HB2 0.00 -0.10 0.19 -0.04 2.15 2.20 1vspG1 GLN 17 HB3 0.01 0.02 0.02 -0.04 2.02 2.02 1vspG1 GLN 17 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1vspG1 GLN 17 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 1vspG1 GLN 17 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1vspG1 GLN 17 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 1vspG1 VAL 18 H 0.00 0.18 0.17 -0.55 8.24 8.05 1vspG1 VAL 18 HA 0.01 0.41 0.73 -0.75 4.13 4.52 1vspG1 VAL 18 HB 0.00 -0.06 0.25 -0.04 2.12 2.27 1vspG1 VAL 18 HG13 0.00 0.00 0.00 -0.04 0.97 0.94 1vspG1 VAL 18 HG23 0.00 0.11 -0.05 -0.04 0.95 0.97 1vspG1 VAL 19 H 0.01 0.31 -0.19 -0.55 8.24 7.82 1vspG1 VAL 19 HA 0.01 0.16 0.93 -0.75 4.13 4.47 1vspG1 VAL 19 HB 0.01 -0.00 0.02 -0.04 2.12 2.10 1vspG1 VAL 19 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 1vspG1 VAL 19 HG23 0.01 0.00 -0.04 -0.04 0.95 0.87 1vspG1 ASP 20 H 0.01 0.14 0.08 -0.55 8.40 8.08 1vspG1 ASP 20 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 1vspG1 ASP 20 HB2 0.01 -0.03 0.05 -0.04 2.71 2.69 1vspG1 ASP 20 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1vspG1 VAL 21 H 0.01 -0.00 0.14 -0.55 8.24 7.84 1vspG1 VAL 21 HA 0.02 0.27 1.10 -0.75 4.13 4.77 1vspG1 VAL 21 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 1vspG1 VAL 21 HG13 0.02 0.08 -0.22 -0.04 0.97 0.81 1vspG1 VAL 21 HG23 0.03 0.11 -0.21 -0.04 0.95 0.83 1vspG1 LYS 22 H 0.04 0.16 0.19 -0.55 8.42 8.25 1vspG1 LYS 22 HA 0.02 0.27 0.82 -0.75 4.32 4.68 1vspG1 LYS 22 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1vspG1 LYS 22 HB3 0.01 0.05 -0.09 -0.04 1.79 1.72 1vspG1 LYS 22 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 1vspG1 LYS 22 HG3 0.02 0.00 -0.20 -0.04 1.46 1.23 1vspG1 LYS 22 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.62 1vspG1 LYS 22 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.58 1vspG1 LYS 22 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 1vspG1 LYS 22 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1vspG1 PRO 23 HA 0.04 0.11 0.54 -0.51 4.44 4.62 1vspG1 PRO 23 HB2 0.02 -0.06 0.19 -0.04 2.28 2.38 1vspG1 PRO 23 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 1vspG1 PRO 23 HG2 0.00 -0.04 0.12 -0.04 2.03 2.08 1vspG1 PRO 23 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1vspG1 PRO 23 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1vspG1 PRO 23 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 1vspG1 GLY 24 H 0.01 0.16 0.07 -0.55 8.43 8.12 1vspG1 GLY 24 HA2 -0.02 0.08 0.30 -0.51 4.01 3.85 1vspG1 GLY 24 HA3 -0.05 0.05 0.36 -0.51 4.01 3.86 1vspG1 TYR 25 H -0.06 0.18 0.19 -0.55 8.29 8.05 1vspG1 TYR 25 HA 0.05 0.08 0.25 -0.75 4.56 4.19 1vspG1 TYR 25 HB2 0.03 0.18 0.17 -0.04 3.06 3.39 1vspG1 TYR 25 HB3 0.07 -0.07 0.02 -0.04 2.98 2.95 1vspG1 TYR 25 HD2 0.06 -0.00 0.05 -0.04 7.15 7.21 1vspG1 TYR 25 HE2 -0.05 0.03 0.01 -0.04 6.85 6.80 1vspG1 ALA 26 H 0.18 0.28 -0.26 -0.55 8.40 8.05 1vspG1 ALA 26 HA 0.09 -0.07 0.13 -0.75 4.34 3.74 1vspG1 ALA 26 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 1vspG1 ARG 27 H 0.06 0.00 -0.05 -0.55 8.46 7.92 1vspG1 ARG 27 HA 0.04 0.02 0.32 -0.75 4.34 3.97 1vspG1 ARG 27 HB2 0.04 0.06 -0.01 -0.04 1.90 1.95 1vspG1 ARG 27 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1vspG1 ARG 27 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1vspG1 ARG 27 HG3 0.03 -0.01 0.05 -0.04 1.67 1.69 1vspG1 ARG 27 HD2 0.04 0.01 -0.00 -0.04 3.22 3.22 1vspG1 ARG 27 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 1vspG1 ASN 28 H 0.10 0.36 -0.63 -0.55 8.53 7.81 1vspG1 ASN 28 HA 0.09 0.19 0.93 -0.75 4.76 5.22 1vspG1 ASN 28 HB2 0.06 -0.02 0.14 -0.04 2.88 3.02 1vspG1 ASN 28 HB3 0.04 -0.05 -0.09 -0.04 2.79 2.65 1vspG1 ASN 28 HD21 -0.03 -0.25 -0.63 -0.04 7.03 6.07 1vspG1 ASN 28 HD22 0.12 0.08 -0.38 -0.04 7.74 7.52 1vspG1 TYR 29 H 0.15 0.29 -0.09 -0.55 8.29 8.09 1vspG1 TYR 29 HA 0.05 0.03 0.39 -0.75 4.56 4.28 1vspG1 TYR 29 HB2 0.14 0.34 -0.16 -0.04 3.06 3.33 1vspG1 TYR 29 HB3 0.24 -0.36 0.13 -0.04 2.98 2.95 1vspG1 TYR 29 HD2 0.11 0.01 0.06 -0.04 7.15 7.29 1vspG1 TYR 29 HE2 0.06 -0.00 -0.00 -0.04 6.85 6.87 1vspG1 LEU 30 H 0.31 0.19 -0.10 -0.55 8.37 8.23 1vspG1 LEU 30 HA -0.04 0.08 0.28 -0.75 4.35 3.91 1vspG1 LEU 30 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 1vspG1 LEU 30 HB3 -0.05 -0.09 0.12 -0.04 1.64 1.57 1vspG1 LEU 30 HG 0.14 0.02 0.01 -0.04 1.64 1.77 1vspG1 LEU 30 HD13 -0.76 -0.00 0.01 -0.04 0.93 0.13 1vspG1 LEU 30 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.76 1vspG1 LEU 31 H 0.05 0.35 -0.49 -0.55 8.37 7.74 1vspG1 LEU 31 HA 0.00 0.08 0.91 -0.75 4.35 4.59 1vspG1 LEU 31 HB2 0.04 -0.20 -0.15 -0.04 1.64 1.28 1vspG1 LEU 31 HB3 0.03 0.15 -0.18 -0.04 1.64 1.59 1vspG1 LEU 31 HG 0.02 -0.05 -0.11 -0.04 1.64 1.45 1vspG1 LEU 31 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 1vspG1 LEU 31 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 1vspG1 PRO 32 HA -0.01 0.05 0.50 -0.51 4.44 4.47 1vspG1 PRO 32 HB2 -0.04 0.06 0.06 -0.04 2.28 2.32 1vspG1 PRO 32 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1vspG1 PRO 32 HG2 0.05 -0.00 0.04 -0.04 2.03 2.08 1vspG1 PRO 32 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1vspG1 PRO 32 HD2 0.05 -0.19 -0.09 -0.04 3.68 3.41 1vspG1 PRO 32 HD3 0.04 0.26 0.05 -0.04 3.65 3.96 1vspG1 ARG 33 H -0.06 0.15 -0.42 -0.55 8.46 7.58 1vspG1 ARG 33 HA -0.05 0.17 0.79 -0.75 4.34 4.49 1vspG1 ARG 33 HB2 -0.08 0.02 0.01 -0.04 1.90 1.80 1vspG1 ARG 33 HB3 -0.13 -0.00 -0.03 -0.04 1.80 1.59 1vspG1 ARG 33 HG2 -0.14 -0.02 -0.08 -0.04 1.67 1.39 1vspG1 ARG 33 HG3 -0.09 -0.25 -0.03 -0.04 1.67 1.25 1vspG1 ARG 33 HD2 -0.06 -0.10 -0.29 -0.04 3.22 2.73 1vspG1 ARG 33 HD3 -0.05 0.23 -0.61 -0.04 3.22 2.75 1vspG1 GLY 34 H -0.05 -0.03 -0.24 -0.55 8.43 7.57 1vspG1 GLY 34 HA2 -0.02 0.02 0.56 -0.51 4.01 4.05 1vspG1 GLY 34 HA3 -0.02 0.21 0.81 -0.51 4.01 4.50 1vspG1 LEU 35 H -0.03 0.04 0.33 -0.55 8.37 8.17 1vspG1 LEU 35 HA -0.03 0.20 0.56 -0.75 4.35 4.32 1vspG1 LEU 35 HB2 -0.04 0.09 -0.25 -0.04 1.64 1.40 1vspG1 LEU 35 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.50 1vspG1 LEU 35 HG -0.03 0.05 0.02 -0.04 1.64 1.63 1vspG1 LEU 35 HD13 -0.03 -0.04 0.10 -0.04 0.93 0.92 1vspG1 LEU 35 HD23 -0.02 0.04 0.10 -0.04 0.89 0.96 1vspG1 ALA 36 H -0.02 0.05 0.25 -0.55 8.40 8.13 1vspG1 ALA 36 HA -0.02 0.02 1.02 -0.75 4.34 4.60 1vspG1 ALA 36 HB3 -0.02 0.05 0.02 -0.04 1.41 1.41 1vspG1 VAL 37 H -0.01 0.37 0.18 -0.55 8.24 8.24 1vspG1 VAL 37 HA -0.00 0.09 0.59 -0.75 4.13 4.05 1vspG1 VAL 37 HB -0.00 0.08 -0.19 -0.04 2.12 1.97 1vspG1 VAL 37 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1vspG1 VAL 37 HG23 -0.00 -0.06 -0.34 -0.04 0.95 0.51 1vspG1 LEU 38 H -0.00 0.33 -0.34 -0.55 8.37 7.81 1vspG1 LEU 38 HA 0.01 -0.02 0.25 -0.75 4.35 3.84 1vspG1 LEU 38 HB2 0.01 -0.58 0.17 -0.04 1.64 1.19 1vspG1 LEU 38 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 1vspG1 LEU 38 HG -0.00 0.11 0.05 -0.04 1.64 1.76 1vspG1 LEU 38 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 1vspG1 LEU 38 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1vspG1 ALA 39 H 0.01 -0.07 -0.05 -0.55 8.40 7.75 1vspG1 ALA 39 HA 0.01 0.29 0.45 -0.75 4.34 4.33 1vspG1 ALA 39 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1vspG1 THR 40 H 0.01 0.06 0.08 -0.55 8.28 7.88 1vspG1 THR 40 HA 0.00 -0.04 0.38 -0.75 4.39 3.97 1vspG1 THR 40 HB 0.00 0.06 0.11 -0.04 4.32 4.45 1vspG1 THR 40 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1vspG1 GLU 41 H 0.00 0.10 0.13 -0.55 8.60 8.28 1vspG1 GLU 41 HA 0.00 0.28 0.53 -0.75 4.29 4.36 1vspG1 GLU 41 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 1vspG1 GLU 41 HB3 0.00 0.09 0.07 -0.04 1.99 2.11 1vspG1 GLU 41 HG2 0.00 -0.15 0.10 -0.04 2.34 2.26 1vspG1 GLU 41 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 1vspG1 SER 42 H 0.00 0.13 0.09 -0.55 8.46 8.14 1vspG1 SER 42 HA 0.00 0.12 0.49 -0.75 4.49 4.35 1vspG1 SER 42 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1vspG1 SER 42 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 1vspG1 ASN 43 H 0.00 0.06 -0.60 -0.55 8.53 7.44 1vspG1 ASN 43 HA -0.00 0.11 0.67 -0.75 4.76 4.78 1vspG1 ASN 43 HB2 0.00 0.00 -0.11 -0.04 2.88 2.74 1vspG1 ASN 43 HB3 -0.00 0.07 0.02 -0.04 2.79 2.84 1vspG1 ASN 43 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 1vspG1 ASN 43 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 1vspG1 LEU 44 H 0.00 0.42 -0.45 -0.55 8.37 7.79 1vspG1 LEU 44 HA 0.00 0.14 0.62 -0.75 4.35 4.36 1vspG1 LEU 44 HB2 0.00 0.12 0.20 -0.04 1.64 1.92 1vspG1 LEU 44 HB3 0.00 0.29 0.33 -0.04 1.64 2.22 1vspG1 LEU 44 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1vspG1 LEU 44 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.58 1vspG1 LEU 44 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1vspG1 LYS 45 H 0.00 0.26 -0.03 -0.55 8.42 8.09 1vspG1 LYS 45 HA -0.00 0.13 0.65 -0.75 4.32 4.34 1vspG1 LYS 45 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1vspG1 LYS 45 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 1vspG1 LYS 45 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1vspG1 LYS 45 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1vspG1 LYS 45 HD2 -0.00 -0.01 -0.17 -0.04 1.69 1.48 1vspG1 LYS 45 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1vspG1 LYS 45 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1vspG1 LYS 45 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1vspG1 ALA 46 H -0.00 0.33 -0.04 -0.55 8.40 8.14 1vspG1 ALA 46 HA -0.00 0.05 0.35 -0.75 4.34 3.99 1vspG1 ALA 46 HB3 -0.00 0.01 0.13 -0.04 1.41 1.52 1vspG1 LEU 47 H -0.00 -0.01 -1.32 -0.55 8.37 6.50 1vspG1 LEU 47 HA -0.00 0.15 0.86 -0.75 4.35 4.60 1vspG1 LEU 47 HB2 -0.00 -0.07 0.04 -0.04 1.64 1.57 1vspG1 LEU 47 HB3 -0.00 0.12 -0.01 -0.04 1.64 1.71 1vspG1 LEU 47 HG -0.00 0.25 0.11 -0.04 1.64 1.96 1vspG1 LEU 47 HD13 -0.00 -0.03 -0.29 -0.04 0.93 0.57 1vspG1 LEU 47 HD23 -0.00 0.03 -0.00 -0.04 0.89 0.88 1vspG1 GLU 48 H -0.00 0.27 0.04 -0.55 8.60 8.36 1vspG1 GLU 48 HA -0.00 0.06 0.51 -0.75 4.29 4.11 1vspG1 GLU 48 HB2 -0.00 0.25 0.25 -0.04 2.09 2.55 1vspG1 GLU 48 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1vspG1 GLU 48 HG2 -0.00 -0.06 0.12 -0.04 2.34 2.36 1vspG1 GLU 48 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 1vspG1 ALA 49 H -0.00 0.40 -0.38 -0.55 8.40 7.86 1vspG1 ALA 49 HA -0.00 0.07 0.47 -0.75 4.34 4.12 1vspG1 ALA 49 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 1vspG1 ARG 50 H -0.00 0.42 -0.33 -0.55 8.46 7.99 1vspG1 ARG 50 HA -0.00 0.06 0.55 -0.75 4.34 4.19 1vspG1 ARG 50 HB2 -0.00 0.09 0.06 -0.04 1.90 2.00 1vspG1 ARG 50 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.83 1vspG1 ARG 50 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 1vspG1 ARG 50 HG3 -0.00 0.22 0.16 -0.04 1.67 2.00 1vspG1 ARG 50 HD2 -0.00 0.04 0.08 -0.04 3.22 3.30 1vspG1 ARG 50 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25 1vspG1 ILE 51 H -0.00 0.31 -0.25 -0.55 8.25 7.76 1vspG1 ILE 51 HA -0.00 0.05 0.42 -0.75 4.18 3.89 1vspG1 ILE 51 HB -0.00 0.18 0.08 -0.04 1.89 2.11 1vspG1 ILE 51 HG12 -0.00 -0.00 0.07 -0.04 1.49 1.51 1vspG1 ILE 51 HG13 -0.00 -0.01 0.14 -0.04 1.21 1.29 1vspG1 ILE 51 HG23 -0.00 -0.01 0.07 -0.04 0.93 0.95 1vspG1 ILE 51 HD13 -0.00 0.01 0.08 -0.04 0.88 0.93 1vspG1 ARG 52 H -0.00 0.22 -0.82 -0.55 8.46 7.31 1vspG1 ARG 52 HA -0.00 0.04 0.67 -0.75 4.34 4.30 1vspG1 ARG 52 HB2 -0.00 0.24 0.09 -0.04 1.90 2.18 1vspG1 ARG 52 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.78 1vspG1 ARG 52 HG2 -0.00 0.13 0.08 -0.04 1.67 1.84 1vspG1 ARG 52 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 1vspG1 ARG 52 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1vspG1 ARG 52 HD3 -0.00 -0.02 -0.20 -0.04 3.22 2.96 1vspG1 ALA 53 H -0.00 0.30 -0.10 -0.55 8.40 8.05 1vspG1 ALA 53 HA -0.00 0.03 0.51 -0.75 4.34 4.12 1vspG1 ALA 53 HB3 -0.00 0.04 0.14 -0.04 1.41 1.55 1vspG1 GLN 54 H -0.00 0.30 -0.27 -0.55 8.47 7.95 1vspG1 GLN 54 HA 0.00 0.08 0.40 -0.75 4.36 4.09 1vspG1 GLN 54 HB2 0.00 0.02 0.07 -0.04 2.15 2.19 1vspG1 GLN 54 HB3 -0.00 0.13 0.09 -0.04 2.02 2.20 1vspG1 GLN 54 HG2 0.00 -0.03 -0.23 -0.04 2.40 2.10 1vspG1 GLN 54 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.33 1vspG1 GLN 54 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1vspG1 GLN 54 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1vspG1 ALA 55 H -0.00 0.32 -0.10 -0.55 8.40 8.08 1vspG1 ALA 55 HA -0.00 0.04 0.38 -0.75 4.34 4.00 1vspG1 ALA 55 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1vspG1 LYS 56 H -0.00 0.62 -0.14 -0.55 8.42 8.34 1vspG1 LYS 56 HA -0.01 0.03 0.46 -0.75 4.32 4.05 1vspG1 LYS 56 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 1vspG1 LYS 56 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 1vspG1 LYS 56 HG2 -0.00 0.23 0.18 -0.04 1.46 1.83 1vspG1 LYS 56 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.34 1vspG1 LYS 56 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1vspG1 LYS 56 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1vspG1 LYS 56 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1vspG1 LYS 56 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.87 1vspG1 ARG 57 H -0.00 0.39 -0.40 -0.55 8.46 7.90 1vspG1 ARG 57 HA -0.01 0.02 0.72 -0.75 4.34 4.32 1vspG1 ARG 57 HB2 -0.00 0.19 0.14 -0.04 1.90 2.18 1vspG1 ARG 57 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 1vspG1 ARG 57 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.63 1vspG1 ARG 57 HG3 -0.00 -0.05 0.00 -0.04 1.67 1.58 1vspG1 ARG 57 HD2 -0.00 -0.10 0.02 -0.04 3.22 3.09 1vspG1 ARG 57 HD3 -0.00 0.20 0.10 -0.04 3.22 3.47 1vspG1 LEU 58 H -0.01 0.39 -0.42 -0.55 8.37 7.79 1vspG1 LEU 58 HA -0.01 0.05 0.69 -0.75 4.35 4.33 1vspG1 LEU 58 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 1vspG1 LEU 58 HB3 -0.01 0.26 0.20 -0.04 1.64 2.05 1vspG1 LEU 58 HG -0.00 -0.09 0.10 -0.04 1.64 1.61 1vspG1 LEU 58 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 1vspG1 LEU 58 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.62 1vspG1 ALA 59 H -0.01 0.35 -0.15 -0.55 8.40 8.05 1vspG1 ALA 59 HA -0.03 0.11 0.48 -0.75 4.34 4.15 1vspG1 ALA 59 HB3 -0.02 0.06 0.08 -0.04 1.41 1.49 1vspG1 GLU 60 H -0.02 0.28 -0.15 -0.55 8.60 8.17 1vspG1 GLU 60 HA -0.02 0.09 0.41 -0.75 4.29 4.01 1vspG1 GLU 60 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 1vspG1 GLU 60 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.11 1vspG1 GLU 60 HG2 -0.01 0.11 0.09 -0.04 2.34 2.49 1vspG1 GLU 60 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1vspG1 ARG 61 H -0.03 0.15 -1.04 -0.55 8.46 6.98 1vspG1 ARG 61 HA -0.02 0.15 0.94 -0.75 4.34 4.65 1vspG1 ARG 61 HB2 -0.00 0.13 0.00 -0.04 1.90 1.99 1vspG1 ARG 61 HB3 -0.01 0.04 0.19 -0.04 1.80 1.98 1vspG1 ARG 61 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 1vspG1 ARG 61 HG3 0.02 -0.12 0.03 -0.04 1.67 1.56 1vspG1 ARG 61 HD2 0.02 0.04 0.03 -0.04 3.22 3.27 1vspG1 ARG 61 HD3 0.05 -0.00 0.02 -0.04 3.22 3.24 1vspG1 LYS 62 H -0.05 0.57 0.17 -0.55 8.42 8.56 1vspG1 LYS 62 HA -0.29 0.04 0.46 -0.75 4.32 3.78 1vspG1 LYS 62 HB2 -0.03 0.02 0.26 -0.04 1.87 2.08 1vspG1 LYS 62 HB3 -0.05 0.05 0.15 -0.04 1.79 1.90 1vspG1 LYS 62 HG2 -0.01 0.00 0.10 -0.04 1.46 1.51 1vspG1 LYS 62 HG3 -0.06 0.02 0.18 -0.04 1.46 1.56 1vspG1 LYS 62 HD2 0.12 -0.03 0.07 -0.04 1.69 1.81 1vspG1 LYS 62 HD3 0.00 0.00 0.07 -0.04 1.68 1.71 1vspG1 LYS 62 HE2 0.03 0.05 0.06 -0.04 2.99 3.09 1vspG1 LYS 62 HE3 0.08 -0.11 0.02 -0.04 2.99 2.95 1vspG1 ALA 63 H -0.11 -0.28 -1.24 -0.55 8.40 6.23 1vspG1 ALA 63 HA -0.10 0.11 0.54 -0.75 4.34 4.13 1vspG1 ALA 63 HB3 -0.05 0.17 0.04 -0.04 1.41 1.54 1vspG1 GLU 64 H -0.07 -0.03 -0.27 -0.55 8.60 7.69 1vspG1 GLU 64 HA -0.04 0.11 0.57 -0.75 4.29 4.18 1vspG1 GLU 64 HB2 -0.03 0.25 -0.11 -0.04 2.09 2.16 1vspG1 GLU 64 HB3 -0.03 -0.09 0.19 -0.04 1.99 2.02 1vspG1 GLU 64 HG2 -0.01 0.00 0.06 -0.04 2.34 2.35 1vspG1 GLU 64 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1vspG1 ALA 65 H -0.08 0.55 0.20 -0.55 8.40 8.52 1vspG1 ALA 65 HA -0.01 0.06 0.44 -0.75 4.34 4.08 1vspG1 ALA 65 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1vspG1 GLU 66 H -0.15 -0.03 -1.05 -0.55 8.60 6.83 1vspG1 GLU 66 HA -0.08 0.17 0.56 -0.75 4.29 4.19 1vspG1 GLU 66 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.02 1vspG1 GLU 66 HB3 -0.06 0.02 -0.06 -0.04 1.99 1.85 1vspG1 GLU 66 HG2 -0.23 -0.08 -0.13 -0.04 2.34 1.87 1vspG1 GLU 66 HG3 -0.15 0.48 -0.07 -0.04 2.34 2.57 1vspG1 ARG 67 H -0.05 0.49 -0.18 -0.55 8.46 8.17 1vspG1 ARG 67 HA -0.03 0.02 0.36 -0.75 4.34 3.94 1vspG1 ARG 67 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.89 1vspG1 ARG 67 HB3 -0.03 0.10 0.20 -0.04 1.80 2.03 1vspG1 ARG 67 HG2 -0.03 0.28 -0.04 -0.04 1.67 1.84 1vspG1 ARG 67 HG3 -0.02 -0.08 -0.22 -0.04 1.67 1.30 1vspG1 ARG 67 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 1vspG1 ARG 67 HD3 -0.02 -0.02 0.09 -0.04 3.22 3.23 1vspG1 LEU 68 H -0.04 0.04 -1.00 -0.55 8.37 6.82 1vspG1 LEU 68 HA -0.05 0.10 0.72 -0.75 4.35 4.37 1vspG1 LEU 68 HB2 -0.04 0.18 0.09 -0.04 1.64 1.82 1vspG1 LEU 68 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 1vspG1 LEU 68 HG -0.03 0.19 -0.02 -0.04 1.64 1.75 1vspG1 LEU 68 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1vspG1 LEU 68 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.66 1vspG1 LYS 69 H -0.01 0.69 0.05 -0.55 8.42 8.60 1vspG1 LYS 69 HA -0.03 0.02 0.72 -0.75 4.32 4.27 1vspG1 LYS 69 HB2 0.13 0.06 0.23 -0.04 1.87 2.25 1vspG1 LYS 69 HB3 0.10 -0.04 0.32 -0.04 1.79 2.13 1vspG1 LYS 69 HG2 -0.00 -0.11 0.11 -0.04 1.46 1.41 1vspG1 LYS 69 HG3 0.05 0.37 0.09 -0.04 1.46 1.93 1vspG1 LYS 69 HD2 0.07 -0.02 0.08 -0.04 1.69 1.78 1vspG1 LYS 69 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1vspG1 LYS 69 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 1vspG1 LYS 69 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1vspG1 GLU 70 H -0.03 0.08 -0.27 -0.55 8.60 7.83 1vspG1 GLU 70 HA -0.02 0.01 0.32 -0.75 4.29 3.85 1vspG1 GLU 70 HB2 -0.02 0.41 -0.11 -0.04 2.09 2.33 1vspG1 GLU 70 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.79 1vspG1 GLU 70 HG2 -0.01 -0.04 0.14 -0.04 2.34 2.38 1vspG1 GLU 70 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 1vspG1 ILE 71 H -0.03 0.27 -0.09 -0.55 8.25 7.85 1vspG1 ILE 71 HA -0.02 0.20 0.90 -0.75 4.18 4.50 1vspG1 ILE 71 HB -0.02 0.00 0.03 -0.04 1.89 1.86 1vspG1 ILE 71 HG12 -0.01 0.00 0.05 -0.04 1.49 1.49 1vspG1 ILE 71 HG13 -0.02 -0.02 0.17 -0.04 1.21 1.30 1vspG1 ILE 71 HG23 -0.03 0.07 -0.03 -0.04 0.93 0.90 1vspG1 ILE 71 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 1vspG1 LEU 72 H -0.04 0.12 0.09 -0.55 8.37 7.98 1vspG1 LEU 72 HA -0.05 0.21 0.77 -0.75 4.35 4.52 1vspG1 LEU 72 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 1vspG1 LEU 72 HB3 -0.09 -0.03 0.11 -0.04 1.64 1.59 1vspG1 LEU 72 HG -0.06 0.10 0.25 -0.04 1.64 1.89 1vspG1 LEU 72 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.76 1vspG1 LEU 72 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.74 1vspG1 GLU 73 H -0.04 0.04 -0.16 -0.55 8.60 7.89 1vspG1 GLU 73 HA -0.04 0.11 0.46 -0.75 4.29 4.06 1vspG1 GLU 73 HB2 -0.02 0.05 -0.02 -0.04 2.09 2.06 1vspG1 GLU 73 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1vspG1 GLU 73 HG2 -0.03 -0.14 -0.01 -0.04 2.34 2.12 1vspG1 GLU 73 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.28 1vspG1 ASN 74 H -0.02 0.11 -0.40 -0.55 8.53 7.67 1vspG1 ASN 74 HA -0.01 0.04 0.32 -0.75 4.76 4.37 1vspG1 ASN 74 HB2 -0.01 0.09 0.01 -0.04 2.88 2.93 1vspG1 ASN 74 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.85 1vspG1 ASN 74 HD21 -0.01 0.06 0.07 -0.04 7.03 7.11 1vspG1 ASN 74 HD22 -0.01 0.07 0.05 -0.04 7.74 7.80 1vspG1 LEU 75 H -0.02 0.42 -1.13 -0.55 8.37 7.09 1vspG1 LEU 75 HA 0.00 0.06 0.78 -0.75 4.35 4.44 1vspG1 LEU 75 HB2 -0.05 0.08 -0.13 -0.04 1.64 1.50 1vspG1 LEU 75 HB3 -0.09 -0.04 -0.14 -0.04 1.64 1.33 1vspG1 LEU 75 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 1vspG1 LEU 75 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1vspG1 LEU 75 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 1vspG1 THR 76 H 0.02 0.19 0.08 -0.55 8.28 8.03 1vspG1 THR 76 HA 0.00 0.56 0.82 -0.75 4.39 5.02 1vspG1 THR 76 HB 0.02 -0.04 -0.16 -0.04 4.32 4.09 1vspG1 THR 76 HG23 0.04 0.00 -0.34 -0.04 1.22 0.88 1vspG1 LEU 77 H 0.03 0.33 0.28 -0.55 8.37 8.45 1vspG1 LEU 77 HA 0.17 0.03 0.41 -0.75 4.35 4.21 1vspG1 LEU 77 HB2 0.05 0.05 0.11 -0.04 1.64 1.80 1vspG1 LEU 77 HB3 0.05 -0.11 0.23 -0.04 1.64 1.78 1vspG1 LEU 77 HG 0.08 -0.02 -0.01 -0.04 1.64 1.65 1vspG1 LEU 77 HD13 0.06 0.01 -0.23 -0.04 0.93 0.72 1vspG1 LEU 77 HD23 0.17 0.01 -0.09 -0.04 0.89 0.94 1vspG1 THR 78 H 0.14 0.16 0.21 -0.55 8.28 8.24 1vspG1 THR 78 HA 0.05 0.08 0.78 -0.75 4.39 4.54 1vspG1 THR 78 HB 0.02 -0.05 0.02 -0.04 4.32 4.27 1vspG1 THR 78 HG23 0.06 0.03 0.01 -0.04 1.22 1.28 1vspG1 ILE 79 H 0.03 0.17 0.12 -0.55 8.25 8.02 1vspG1 ILE 79 HA 0.02 0.15 0.81 -0.75 4.18 4.41 1vspG1 ILE 79 HB 0.04 -0.06 -0.28 -0.04 1.89 1.55 1vspG1 ILE 79 HG12 0.02 -0.07 -0.03 -0.04 1.49 1.37 1vspG1 ILE 79 HG13 0.02 0.08 0.09 -0.04 1.21 1.36 1vspG1 ILE 79 HG23 0.03 0.09 -0.02 -0.04 0.93 0.99 1vspG1 ILE 79 HD13 0.03 -0.00 0.10 -0.04 0.88 0.96 1vspG1 PRO 80 HA 0.03 0.09 0.50 -0.51 4.44 4.55 1vspG1 PRO 80 HB2 0.04 0.07 -0.08 -0.04 2.28 2.26 1vspG1 PRO 80 HB3 0.02 -0.10 0.04 -0.04 2.02 1.94 1vspG1 PRO 80 HG2 0.02 0.07 0.05 -0.04 2.03 2.12 1vspG1 PRO 80 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1vspG1 PRO 80 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 1vspG1 PRO 80 HD3 0.01 0.11 0.07 -0.04 3.65 3.80 1vspG1 VAL 81 H 0.05 -0.03 -0.06 -0.55 8.24 7.65 1vspG1 VAL 81 HA 0.07 0.06 0.68 -0.75 4.13 4.19 1vspG1 VAL 81 HB 0.08 -0.03 0.14 -0.04 2.12 2.26 1vspG1 VAL 81 HG13 0.02 0.02 -0.20 -0.04 0.97 0.78 1vspG1 VAL 81 HG23 0.04 0.07 0.12 -0.04 0.95 1.14 1vspG1 ARG 82 H 0.07 0.23 0.11 -0.55 8.46 8.32 1vspG1 ARG 82 HA 0.02 0.15 0.26 -0.75 4.34 4.02 1vspG1 ARG 82 HB2 0.08 0.21 0.46 -0.04 1.90 2.61 1vspG1 ARG 82 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.70 1vspG1 ARG 82 HG2 -0.12 -0.31 0.16 -0.04 1.67 1.36 1vspG1 ARG 82 HG3 -0.09 0.10 0.11 -0.04 1.67 1.75 1vspG1 ARG 82 HD2 -0.68 -0.01 -0.05 -0.04 3.22 2.44 1vspG1 ARG 82 HD3 -0.28 -0.03 0.02 -0.04 3.22 2.89 1vspG1 ALA 83 H -0.04 0.11 0.09 -0.55 8.40 8.01 1vspG1 ALA 83 HA -0.04 -0.06 0.41 -0.75 4.34 3.90 1vspG1 ALA 83 HB3 -0.01 0.08 0.01 -0.04 1.41 1.45 1vspG1 GLY 84 H -0.01 0.10 0.09 -0.55 8.43 8.06 1vspG1 GLY 84 HA2 0.00 0.09 0.33 -0.51 4.01 3.93 1vspG1 GLY 84 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 1vspG1 GLU 85 H 0.00 0.32 0.23 -0.55 8.60 8.61 1vspG1 GLU 85 HA -0.00 0.17 0.80 -0.75 4.29 4.50 1vspG1 GLU 85 HB2 0.01 -0.38 0.18 -0.04 2.09 1.86 1vspG1 GLU 85 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1vspG1 GLU 85 HG2 0.00 0.05 -0.20 -0.04 2.34 2.15 1vspG1 GLU 85 HG3 0.00 -0.07 -0.76 -0.04 2.34 1.47 1vspG1 THR 86 H 0.00 -0.11 0.21 -0.55 8.28 7.84 1vspG1 THR 86 HA -0.01 0.11 0.33 -0.75 4.39 4.07 1vspG1 THR 86 HB -0.01 0.16 -0.04 -0.04 4.32 4.38 1vspG1 THR 86 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.98 1vspG1 LYS 87 H 0.01 -0.02 0.13 -0.55 8.42 7.98 1vspG1 LYS 87 HA -0.00 0.12 0.69 -0.75 4.32 4.37 1vspG1 LYS 87 HB2 0.02 0.12 0.06 -0.04 1.87 2.03 1vspG1 LYS 87 HB3 0.01 -0.14 0.13 -0.04 1.79 1.75 1vspG1 LYS 87 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 1vspG1 LYS 87 HG3 -0.00 -0.08 -0.30 -0.04 1.46 1.04 1vspG1 LYS 87 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1vspG1 LYS 87 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 1vspG1 LYS 87 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1vspG1 LYS 87 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 1vspG1 ILE 88 H 0.04 -0.00 -0.01 -0.55 8.25 7.73 1vspG1 ILE 88 HA 0.14 0.50 0.72 -0.75 4.18 4.79 1vspG1 ILE 88 HB 0.03 0.25 -0.04 -0.04 1.89 2.09 1vspG1 ILE 88 HG12 -0.09 -0.08 0.02 -0.04 1.49 1.30 1vspG1 ILE 88 HG13 0.15 0.13 -0.13 -0.04 1.21 1.33 1vspG1 ILE 88 HG23 -0.03 -0.13 0.13 -0.04 0.93 0.86 1vspG1 ILE 88 HD13 -0.15 -0.03 0.05 -0.04 0.88 0.71 1vspG1 TYR 89 H -0.03 -0.48 0.24 -0.55 8.29 7.47 1vspG1 TYR 89 HA -0.00 0.06 0.28 -0.75 4.56 4.14 1vspG1 TYR 89 HB2 -0.00 -0.01 0.15 -0.04 3.06 3.15 1vspG1 TYR 89 HB3 -0.00 0.24 0.13 -0.04 2.98 3.30 1vspG1 TYR 89 HD2 -0.00 -0.04 -0.35 -0.04 7.15 6.72 1vspG1 TYR 89 HE2 -0.00 0.22 -0.04 -0.04 6.85 6.99 1vspG1 GLY 90 H -0.21 -0.41 0.21 -0.55 8.43 7.48 1vspG1 GLY 90 HA2 -0.15 0.25 0.95 -0.51 4.01 4.55 1vspG1 GLY 90 HA3 -0.30 0.07 0.30 -0.51 4.01 3.56 1vspG1 SER 91 H -0.11 -0.06 0.11 -0.55 8.46 7.84 1vspG1 SER 91 HA -0.04 -0.01 0.34 -0.75 4.49 4.02 1vspG1 SER 91 HB2 -0.03 -0.02 -0.01 -0.04 3.95 3.86 1vspG1 SER 91 HB3 -0.03 -0.03 -0.14 -0.04 3.93 3.68 1vspG1 VAL 92 H -0.02 0.34 0.15 -0.55 8.24 8.15 1vspG1 VAL 92 HA -0.02 0.14 0.73 -0.75 4.13 4.22 1vspG1 VAL 92 HB -0.01 -0.11 0.11 -0.04 2.12 2.07 1vspG1 VAL 92 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.68 1vspG1 VAL 92 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 1vspG1 THR 93 H -0.01 0.15 0.19 -0.55 8.28 8.06 1vspG1 THR 93 HA 0.01 0.19 0.40 -0.75 4.39 4.24 1vspG1 THR 93 HB 0.00 0.12 0.16 -0.04 4.32 4.56 1vspG1 THR 93 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.90 1vspG1 ALA 94 H -0.00 0.21 0.08 -0.55 8.40 8.14 1vspG1 ALA 94 HA -0.00 0.05 0.36 -0.75 4.34 3.99 1vspG1 ALA 94 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1vspG1 LYS 95 H -0.01 0.04 -0.25 -0.55 8.42 7.65 1vspG1 LYS 95 HA -0.00 0.10 0.43 -0.75 4.32 4.10 1vspG1 LYS 95 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1vspG1 LYS 95 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 1vspG1 LYS 95 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.31 1vspG1 LYS 95 HG3 -0.01 -0.29 0.21 -0.04 1.46 1.32 1vspG1 LYS 95 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1vspG1 LYS 95 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 1vspG1 LYS 95 HE2 -0.02 0.09 0.01 -0.04 2.99 3.03 1vspG1 LYS 95 HE3 -0.02 -0.14 0.04 -0.04 2.99 2.83 1vspG1 ASP 96 H -0.00 0.11 0.13 -0.55 8.40 8.09 1vspG1 ASP 96 HA 0.01 0.05 0.41 -0.75 4.63 4.34 1vspG1 ASP 96 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.77 1vspG1 ASP 96 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1vspG1 ILE 97 H 0.02 0.35 -0.52 -0.55 8.25 7.55 1vspG1 ILE 97 HA 0.04 0.08 0.52 -0.75 4.18 4.07 1vspG1 ILE 97 HB 0.04 0.00 -0.04 -0.04 1.89 1.85 1vspG1 ILE 97 HG12 0.02 0.13 -0.08 -0.04 1.49 1.51 1vspG1 ILE 97 HG13 0.04 0.05 -0.29 -0.04 1.21 0.96 1vspG1 ILE 97 HG23 0.03 0.04 -0.26 -0.04 0.93 0.70 1vspG1 ILE 97 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.70 1vspG1 ALA 98 H 0.02 0.65 -0.02 -0.55 8.40 8.51 1vspG1 ALA 98 HA 0.05 -0.03 0.45 -0.75 4.34 4.05 1vspG1 ALA 98 HB3 0.02 0.06 0.18 -0.04 1.41 1.63 1vspG1 GLU 99 H 0.03 0.28 -0.13 -0.55 8.60 8.23 1vspG1 GLU 99 HA 0.03 0.01 0.34 -0.75 4.29 3.91 1vspG1 GLU 99 HB2 0.02 0.08 0.17 -0.04 2.09 2.31 1vspG1 GLU 99 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1vspG1 GLU 99 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1vspG1 GLU 99 HG3 0.01 -0.03 0.04 -0.04 2.34 2.33 1vspG1 ALA 100 H 0.05 0.35 -0.20 -0.55 8.40 8.05 1vspG1 ALA 100 HA 0.04 -0.04 0.34 -0.75 4.34 3.94 1vspG1 ALA 100 HB3 0.11 0.05 0.11 -0.04 1.41 1.64 1vspG1 LEU 101 H 0.11 0.42 -0.10 -0.55 8.37 8.25 1vspG1 LEU 101 HA 0.25 -0.05 0.45 -0.75 4.35 4.24 1vspG1 LEU 101 HB2 0.06 0.22 0.24 -0.04 1.64 2.12 1vspG1 LEU 101 HB3 0.04 0.10 0.16 -0.04 1.64 1.90 1vspG1 LEU 101 HG 0.02 -0.08 0.04 -0.04 1.64 1.58 1vspG1 LEU 101 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.76 1vspG1 LEU 101 HD23 0.04 0.02 0.06 -0.04 0.89 0.97 1vspG1 SER 102 H 0.07 0.40 -0.32 -0.55 8.46 8.07 1vspG1 SER 102 HA 0.05 -0.03 -0.42 -0.75 4.49 3.34 1vspG1 SER 102 HB2 0.03 0.01 0.17 -0.04 3.95 4.11 1vspG1 SER 102 HB3 0.03 -0.08 -0.04 -0.04 3.93 3.81 1vspG1 ARG 103 H 0.03 0.38 0.10 -0.55 8.46 8.41 1vspG1 ARG 103 HA 0.01 0.18 0.65 -0.75 4.34 4.43 1vspG1 ARG 103 HB2 -0.00 0.01 -0.00 -0.04 1.90 1.86 1vspG1 ARG 103 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1vspG1 ARG 103 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 1vspG1 ARG 103 HG3 0.02 0.14 0.10 -0.04 1.67 1.88 1vspG1 ARG 103 HD2 -0.02 0.12 -0.15 -0.04 3.22 3.13 1vspG1 ARG 103 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.05 1vspG1 GLN 104 H -0.02 0.31 0.02 -0.55 8.47 8.23 1vspG1 GLN 104 HA -0.09 0.13 0.70 -0.75 4.36 4.34 1vspG1 GLN 104 HB2 -0.11 -0.07 0.09 -0.04 2.15 2.02 1vspG1 GLN 104 HB3 -0.25 0.19 0.20 -0.04 2.02 2.12 1vspG1 GLN 104 HG2 -0.53 0.03 -0.24 -0.04 2.40 1.61 1vspG1 GLN 104 HG3 -0.18 -0.03 0.04 -0.04 2.39 2.19 1vspG1 GLN 104 HE21 -0.05 0.11 0.08 -0.04 6.97 7.07 1vspG1 GLN 104 HE22 -0.08 -0.05 0.04 -0.04 7.69 7.56 1vspG1 HIS 105 H -0.01 0.28 0.02 -0.55 8.41 8.15 1vspG1 HIS 105 HA 0.00 0.11 0.67 -0.75 4.63 4.66 1vspG1 HIS 105 HB2 0.01 0.21 0.22 -0.04 3.26 3.66 1vspG1 HIS 105 HB3 0.00 -0.02 0.09 -0.04 3.20 3.23 1vspG1 HIS 105 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 1vspG1 HIS 105 HE1 0.01 -0.09 -0.11 -0.04 7.75 7.52 1vspG1 GLY 106 H 0.07 0.14 -0.23 -0.55 8.43 7.86 1vspG1 GLY 106 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 1vspG1 GLY 106 HA3 0.04 0.13 0.77 -0.51 4.01 4.44 1vspG1 ILE 107 H 0.08 0.38 0.08 -0.55 8.25 8.24 1vspG1 ILE 107 HA 0.03 0.14 0.87 -0.75 4.18 4.46 1vspG1 ILE 107 HB 0.02 0.04 -0.11 -0.04 1.89 1.80 1vspG1 ILE 107 HG12 0.01 -0.12 -0.28 -0.04 1.49 1.06 1vspG1 ILE 107 HG13 0.01 0.03 -0.15 -0.04 1.21 1.06 1vspG1 ILE 107 HG23 0.02 -0.03 0.08 -0.04 0.93 0.95 1vspG1 ILE 107 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1vspG1 THR 108 H 0.02 0.23 0.05 -0.55 8.28 8.03 1vspG1 THR 108 HA 0.03 0.02 0.47 -0.75 4.39 4.16 1vspG1 THR 108 HB 0.02 -0.02 0.20 -0.04 4.32 4.48 1vspG1 THR 108 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 1vspG1 ILE 109 H 0.04 0.47 0.13 -0.55 8.25 8.33 1vspG1 ILE 109 HA 0.03 0.03 0.20 -0.75 4.18 3.69 1vspG1 ILE 109 HB 0.04 0.08 0.11 -0.04 1.89 2.07 1vspG1 ILE 109 HG12 0.00 0.05 -0.09 -0.04 1.49 1.41 1vspG1 ILE 109 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.14 1vspG1 ILE 109 HG23 0.10 -0.07 -0.21 -0.04 0.93 0.71 1vspG1 ILE 109 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1vspG1 ASP 110 H 0.08 0.12 0.04 -0.55 8.40 8.09 1vspG1 ASP 110 HA 0.05 0.26 0.78 -0.75 4.63 4.97 1vspG1 ASP 110 HB2 0.05 0.08 0.05 -0.04 2.71 2.85 1vspG1 ASP 110 HB3 0.11 -0.04 0.21 -0.04 2.70 2.94 1vspG1 PRO 111 HA 0.03 0.00 0.49 -0.51 4.44 4.45 1vspG1 PRO 111 HB2 0.01 0.05 0.20 -0.04 2.28 2.51 1vspG1 PRO 111 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 1vspG1 PRO 111 HG2 0.05 -0.04 0.10 -0.04 2.03 2.10 1vspG1 PRO 111 HG3 0.09 0.01 -0.12 -0.04 2.03 1.96 1vspG1 PRO 111 HD2 0.03 0.09 0.04 -0.04 3.68 3.80 1vspG1 PRO 111 HD3 0.06 0.71 -0.88 -0.04 3.65 3.49 1vspG1 LYS 112 H -0.05 0.32 -0.08 -0.55 8.42 8.05 1vspG1 LYS 112 HA -0.07 0.14 0.66 -0.75 4.32 4.30 1vspG1 LYS 112 HB2 -0.01 0.03 -0.12 -0.04 1.87 1.72 1vspG1 LYS 112 HB3 -0.03 0.02 0.06 -0.04 1.79 1.81 1vspG1 LYS 112 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.32 1vspG1 LYS 112 HG3 -0.01 -0.09 -0.78 -0.04 1.46 0.55 1vspG1 LYS 112 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 1vspG1 LYS 112 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 1vspG1 LYS 112 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1vspG1 LYS 112 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1vspG1 ARG 113 H -0.15 0.01 0.28 -0.55 8.46 8.05 1vspG1 ARG 113 HA -0.09 0.23 0.87 -0.75 4.34 4.59 1vspG1 ARG 113 HB2 0.23 -0.07 0.03 -0.04 1.90 2.05 1vspG1 ARG 113 HB3 0.11 0.24 0.16 -0.04 1.80 2.27 1vspG1 ARG 113 HG2 0.04 0.06 0.01 -0.04 1.67 1.74 1vspG1 ARG 113 HG3 0.07 -0.08 0.02 -0.04 1.67 1.63 1vspG1 ARG 113 HD2 0.10 -0.03 0.02 -0.04 3.22 3.27 1vspG1 ARG 113 HD3 0.22 -0.03 0.02 -0.04 3.22 3.39 1vspG1 LEU 114 H -0.76 -0.12 -0.06 -0.55 8.37 6.89 1vspG1 LEU 114 HA -0.97 -0.19 0.40 -0.75 4.35 2.83 1vspG1 LEU 114 HB2 -0.29 -0.01 0.05 -0.04 1.64 1.35 1vspG1 LEU 114 HB3 -1.06 0.01 0.04 -0.04 1.64 0.59 1vspG1 LEU 114 HG -0.29 -0.05 -0.23 -0.04 1.64 1.02 1vspG1 LEU 114 HD13 -0.13 0.01 -0.34 -0.04 0.93 0.43 1vspG1 LEU 114 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 1vspG1 ALA 115 H -0.12 0.28 0.29 -0.55 8.40 8.30 1vspG1 ALA 115 HA -0.08 0.20 0.82 -0.75 4.34 4.52 1vspG1 ALA 115 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 1vspG1 LEU 116 H -0.06 0.27 -0.06 -0.55 8.37 7.97 1vspG1 LEU 116 HA -0.01 0.16 0.87 -0.75 4.35 4.63 1vspG1 LEU 116 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1vspG1 LEU 116 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.55 1vspG1 LEU 116 HG -0.04 0.08 0.08 -0.04 1.64 1.72 1vspG1 LEU 116 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.74 1vspG1 LEU 116 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1vspG1 GLU 117 H 0.00 0.22 0.00 -0.55 8.60 8.28 1vspG1 GLU 117 HA -0.01 0.21 0.85 -0.75 4.29 4.59 1vspG1 GLU 117 HB2 -0.00 0.02 0.21 -0.04 2.09 2.27 1vspG1 GLU 117 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1vspG1 GLU 117 HG2 -0.01 -0.07 -0.12 -0.04 2.34 2.11 1vspG1 GLU 117 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 1vspG1 LYS 118 H 0.01 0.04 -0.34 -0.55 8.42 7.57 1vspG1 LYS 118 HA 0.01 0.14 0.48 -0.75 4.32 4.20 1vspG1 LYS 118 HB2 0.02 0.06 0.02 -0.04 1.87 1.93 1vspG1 LYS 118 HB3 0.02 0.17 -0.07 -0.04 1.79 1.86 1vspG1 LYS 118 HG2 0.06 -0.01 0.09 -0.04 1.46 1.55 1vspG1 LYS 118 HG3 0.08 0.03 -0.03 -0.04 1.46 1.50 1vspG1 LYS 118 HD2 0.03 0.11 -0.19 -0.04 1.69 1.61 1vspG1 LYS 118 HD3 0.02 -0.34 -0.11 -0.04 1.68 1.21 1vspG1 LYS 118 HE2 0.06 -0.00 0.04 -0.04 2.99 3.05 1vspG1 LYS 118 HE3 0.08 0.07 0.01 -0.04 2.99 3.11 1vspG1 PRO 119 HA 0.00 0.00 0.51 -0.51 4.44 4.44 1vspG1 PRO 119 HB2 -0.01 0.04 -0.09 -0.04 2.28 2.19 1vspG1 PRO 119 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1vspG1 PRO 119 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1vspG1 PRO 119 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 1vspG1 PRO 119 HD2 0.00 0.15 0.11 -0.04 3.68 3.90 1vspG1 PRO 119 HD3 -0.00 0.09 0.03 -0.04 3.65 3.73 1vspG1 ILE 120 H 0.00 0.32 0.31 -0.55 8.25 8.34 1vspG1 ILE 120 HA -0.02 0.11 0.91 -0.75 4.18 4.43 1vspG1 ILE 120 HB 0.00 0.14 -0.25 -0.04 1.89 1.74 1vspG1 ILE 120 HG12 -0.09 -0.01 -0.10 -0.04 1.49 1.26 1vspG1 ILE 120 HG13 -0.06 -0.09 0.15 -0.04 1.21 1.17 1vspG1 ILE 120 HG23 0.03 0.01 -0.09 -0.04 0.93 0.83 1vspG1 ILE 120 HD13 -0.18 0.01 -0.02 -0.04 0.88 0.65 1vspG1 LYS 121 H -0.03 0.05 0.20 -0.55 8.42 8.07 1vspG1 LYS 121 HA -0.01 0.15 0.88 -0.75 4.32 4.58 1vspG1 LYS 121 HB2 -0.02 0.03 0.22 -0.04 1.87 2.06 1vspG1 LYS 121 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.68 1vspG1 LYS 121 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.29 1vspG1 LYS 121 HG3 -0.02 0.02 -0.13 -0.04 1.46 1.29 1vspG1 LYS 121 HD2 -0.01 0.10 -0.02 -0.04 1.69 1.72 1vspG1 LYS 121 HD3 0.01 -0.28 0.02 -0.04 1.68 1.38 1vspG1 LYS 121 HE2 -0.03 -0.15 -0.20 -0.04 2.99 2.57 1vspG1 LYS 121 HE3 -0.01 0.11 -0.14 -0.04 2.99 2.90 1vspG1 GLU 122 H -0.06 -0.09 0.20 -0.55 8.60 8.11 1vspG1 GLU 122 HA -0.08 0.09 0.41 -0.75 4.29 3.96 1vspG1 GLU 122 HB2 -0.20 -0.04 -0.01 -0.04 2.09 1.80 1vspG1 GLU 122 HB3 -0.10 0.15 -0.40 -0.04 1.99 1.61 1vspG1 GLU 122 HG2 -0.09 -0.13 0.02 -0.04 2.34 2.10 1vspG1 GLU 122 HG3 -0.18 -0.00 0.11 -0.04 2.34 2.22 1vspG1 LEU 123 H -0.07 -0.01 0.11 -0.55 8.37 7.86 1vspG1 LEU 123 HA -0.01 0.10 0.45 -0.75 4.35 4.14 1vspG1 LEU 123 HB2 -0.01 -0.11 0.10 -0.04 1.64 1.58 1vspG1 LEU 123 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 1vspG1 LEU 123 HG -0.01 0.02 0.06 -0.04 1.64 1.66 1vspG1 LEU 123 HD13 -0.03 0.00 0.08 -0.04 0.93 0.94 1vspG1 LEU 123 HD23 -0.05 -0.02 0.07 -0.04 0.89 0.85 1vspG1 GLY 124 H -0.00 -0.02 -0.11 -0.55 8.43 7.75 1vspG1 GLY 124 HA2 0.02 0.24 0.64 -0.51 4.01 4.40 1vspG1 GLY 124 HA3 0.02 -0.02 0.25 -0.51 4.01 3.76 1vspG1 GLU 125 H 0.04 0.06 0.09 -0.55 8.60 8.25 1vspG1 GLU 125 HA 0.06 0.20 0.43 -0.75 4.29 4.23 1vspG1 GLU 125 HB2 0.07 -0.03 0.20 -0.04 2.09 2.28 1vspG1 GLU 125 HB3 0.05 0.01 0.12 -0.04 1.99 2.13 1vspG1 GLU 125 HG2 0.10 0.03 0.05 -0.04 2.34 2.48 1vspG1 GLU 125 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 1vspG1 TYR 126 H 0.13 -0.02 0.12 -0.55 8.29 7.97 1vspG1 TYR 126 HA 0.01 -0.07 0.41 -0.75 4.56 4.15 1vspG1 TYR 126 HB2 0.01 -0.08 -0.43 -0.04 3.06 2.52 1vspG1 TYR 126 HB3 0.01 0.14 0.24 -0.04 2.98 3.33 1vspG1 TYR 126 HD2 0.01 -0.03 -0.02 -0.04 7.15 7.07 1vspG1 TYR 126 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 1vspG1 VAL 127 H -0.61 0.13 0.21 -0.55 8.24 7.43 1vspG1 VAL 127 HA -0.10 0.31 1.10 -0.75 4.13 4.69 1vspG1 VAL 127 HB -0.11 0.09 0.04 -0.04 2.12 2.11 1vspG1 VAL 127 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 1vspG1 VAL 127 HG23 -0.20 -0.02 0.05 -0.04 0.95 0.74 1vspG1 LEU 128 H -0.07 0.40 0.23 -0.55 8.37 8.39 1vspG1 LEU 128 HA -0.11 0.18 0.79 -0.75 4.35 4.45 1vspG1 LEU 128 HB2 -0.01 -0.01 0.25 -0.04 1.64 1.83 1vspG1 LEU 128 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.57 1vspG1 LEU 128 HG 0.02 -0.11 -0.08 -0.04 1.64 1.43 1vspG1 LEU 128 HD13 0.03 0.03 -0.09 -0.04 0.93 0.85 1vspG1 LEU 128 HD23 0.03 0.07 -0.06 -0.04 0.89 0.88 1vspG1 THR 129 H -0.00 0.37 0.21 -0.55 8.28 8.30 1vspG1 THR 129 HA 0.01 -0.05 0.85 -0.75 4.39 4.45 1vspG1 THR 129 HB -0.00 0.05 0.08 -0.04 4.32 4.41 1vspG1 THR 129 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1vspG1 TYR 130 H 0.12 0.33 -0.19 -0.55 8.29 8.00 1vspG1 TYR 130 HA -0.02 -0.24 0.87 -0.75 4.56 4.41 1vspG1 TYR 130 HB2 -0.02 -0.10 -0.03 -0.04 3.06 2.87 1vspG1 TYR 130 HB3 -0.02 0.59 0.11 -0.04 2.98 3.62 1vspG1 TYR 130 HD2 -0.02 0.08 -0.54 -0.04 7.15 6.63 1vspG1 TYR 130 HE2 -0.01 0.04 -0.31 -0.04 6.85 6.52 1vspG1 LYS 131 H -0.01 0.21 -0.03 -0.55 8.42 8.03 1vspG1 LYS 131 HA 0.07 0.08 0.80 -0.75 4.32 4.51 1vspG1 LYS 131 HB2 -0.00 -0.10 -0.21 -0.04 1.87 1.52 1vspG1 LYS 131 HB3 -0.02 0.05 -0.00 -0.04 1.79 1.77 1vspG1 LYS 131 HG2 -0.02 -0.07 -0.11 -0.04 1.46 1.22 1vspG1 LYS 131 HG3 -0.02 0.12 -0.26 -0.04 1.46 1.26 1vspG1 LYS 131 HD2 -0.08 0.05 -0.39 -0.04 1.69 1.24 1vspG1 LYS 131 HD3 -0.04 -0.11 -0.19 -0.04 1.68 1.30 1vspG1 LYS 131 HE2 -0.06 0.27 -0.40 -0.04 2.99 2.76 1vspG1 LYS 131 HE3 -0.03 -0.12 -0.14 -0.04 2.99 2.66 1vspG1 PRO 132 HA 0.17 0.10 0.62 -0.51 4.44 4.82 1vspG1 PRO 132 HB2 0.18 -0.15 0.18 -0.04 2.28 2.45 1vspG1 PRO 132 HB3 0.10 -0.04 -0.01 -0.04 2.02 2.02 1vspG1 PRO 132 HG2 -0.52 0.15 0.16 -0.04 2.03 1.78 1vspG1 PRO 132 HG3 -0.06 0.03 -0.01 -0.04 2.03 1.95 1vspG1 PRO 132 HD2 -0.18 0.16 0.09 -0.04 3.68 3.71 1vspG1 PRO 132 HD3 0.05 0.08 -0.42 -0.04 3.65 3.32 1vspG1 HIS 133 H 0.17 0.06 0.10 -0.55 8.41 8.19 1vspG1 HIS 133 HA 0.02 0.05 0.42 -0.75 4.63 4.37 1vspG1 HIS 133 HB2 0.01 -0.08 -0.00 -0.04 3.26 3.15 1vspG1 HIS 133 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 1vspG1 HIS 133 HD2 0.00 -0.26 0.08 -0.04 6.97 6.74 1vspG1 HIS 133 HE1 -0.03 0.08 0.02 -0.04 7.75 7.78 1vspG1 PRO 134 HA -0.01 0.10 0.28 -0.51 4.44 4.30 1vspG1 PRO 134 HB2 0.03 -0.07 0.05 -0.04 2.28 2.26 1vspG1 PRO 134 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1vspG1 PRO 134 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 1vspG1 PRO 134 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1vspG1 PRO 134 HD2 0.09 -0.00 0.19 -0.04 3.68 3.91 1vspG1 PRO 134 HD3 0.06 0.20 0.22 -0.04 3.65 4.08 1vspG1 GLU 135 H 0.09 -0.05 -0.36 -0.55 8.60 7.73 1vspG1 GLU 135 HA 0.03 0.01 0.38 -0.75 4.29 3.96 1vspG1 GLU 135 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 1vspG1 GLU 135 HB3 0.18 -0.05 0.14 -0.04 1.99 2.23 1vspG1 GLU 135 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 1vspG1 GLU 135 HG3 0.07 0.06 -0.11 -0.04 2.34 2.32 1vspG1 VAL 136 H 0.14 0.03 0.08 -0.55 8.24 7.93 1vspG1 VAL 136 HA -0.03 0.19 0.88 -0.75 4.13 4.41 1vspG1 VAL 136 HB 0.04 0.05 -0.02 -0.04 2.12 2.15 1vspG1 VAL 136 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.91 1vspG1 VAL 136 HG23 0.32 -0.02 0.08 -0.04 0.95 1.28 1vspG1 PRO 137 HA -0.12 0.10 0.42 -0.51 4.44 4.32 1vspG1 PRO 137 HB2 -0.01 -0.27 0.20 -0.04 2.28 2.16 1vspG1 PRO 137 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1vspG1 PRO 137 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 1vspG1 PRO 137 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1vspG1 PRO 137 HD2 -0.03 0.04 0.17 -0.04 3.68 3.83 1vspG1 PRO 137 HD3 -0.04 0.22 0.20 -0.04 3.65 3.99 1vspG1 ILE 138 H 0.00 0.12 0.14 -0.55 8.25 7.97 1vspG1 ILE 138 HA -0.03 0.01 0.35 -0.75 4.18 3.76 1vspG1 ILE 138 HB -0.08 0.29 0.28 -0.04 1.89 2.34 1vspG1 ILE 138 HG12 -0.14 -0.01 -0.09 -0.04 1.49 1.21 1vspG1 ILE 138 HG13 -0.08 -0.02 0.06 -0.04 1.21 1.13 1vspG1 ILE 138 HG23 -0.26 -0.06 -0.27 -0.04 0.93 0.30 1vspG1 ILE 138 HD13 -0.23 -0.01 -0.19 -0.04 0.88 0.41 1vspG1 GLN 139 H -0.01 0.12 0.20 -0.55 8.47 8.24 1vspG1 GLN 139 HA 0.02 -0.29 0.68 -0.75 4.36 4.02 1vspG1 GLN 139 HB2 -0.02 0.00 0.03 -0.04 2.15 2.12 1vspG1 GLN 139 HB3 -0.02 0.45 0.39 -0.04 2.02 2.80 1vspG1 GLN 139 HG2 -0.02 0.05 0.11 -0.04 2.40 2.50 1vspG1 GLN 139 HG3 -0.01 -0.08 0.20 -0.04 2.39 2.46 1vspG1 GLN 139 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 1vspG1 GLN 139 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 1vspG1 LEU 140 H 0.01 0.04 -0.06 -0.55 8.37 7.82 1vspG1 LEU 140 HA -0.02 0.27 1.00 -0.75 4.35 4.84 1vspG1 LEU 140 HB2 0.04 0.10 -0.23 -0.04 1.64 1.50 1vspG1 LEU 140 HB3 0.05 -0.08 -0.11 -0.04 1.64 1.46 1vspG1 LEU 140 HG -0.00 0.07 -0.06 -0.04 1.64 1.60 1vspG1 LEU 140 HD13 -0.06 0.01 0.01 -0.04 0.93 0.86 1vspG1 LEU 140 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 1vspG1 LYS 141 H -0.01 0.30 0.20 -0.55 8.42 8.36 1vspG1 LYS 141 HA 0.00 0.19 0.97 -0.75 4.32 4.73 1vspG1 LYS 141 HB2 -0.01 0.29 0.24 -0.04 1.87 2.35 1vspG1 LYS 141 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.70 1vspG1 LYS 141 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.26 1vspG1 LYS 141 HG3 -0.02 -0.09 -0.11 -0.04 1.46 1.20 1vspG1 LYS 141 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 1vspG1 LYS 141 HD3 -0.01 0.34 0.07 -0.04 1.68 2.04 1vspG1 LYS 141 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.84 1vspG1 LYS 141 HE3 -0.00 -0.08 -0.07 -0.04 2.99 2.80 1vspG1 VAL 142 H 0.04 0.57 0.24 -0.55 8.24 8.55 1vspG1 VAL 142 HA 0.04 -0.14 0.97 -0.75 4.13 4.24 1vspG1 VAL 142 HB 0.06 0.05 -0.05 -0.04 2.12 2.14 1vspG1 VAL 142 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1vspG1 VAL 142 HG23 0.04 -0.05 -0.26 -0.04 0.95 0.64 1vspG1 SER 143 H 0.05 0.41 0.23 -0.55 8.46 8.61 1vspG1 SER 143 HA 0.06 0.69 0.72 -0.75 4.49 5.20 1vspG1 SER 143 HB2 0.04 -0.09 -0.30 -0.04 3.95 3.56 1vspG1 SER 143 HB3 0.04 0.20 -0.05 -0.04 3.93 4.08 1vspG1 VAL 144 H 0.03 -0.07 0.18 -0.55 8.24 7.83 1vspG1 VAL 144 HA 0.03 0.17 0.87 -0.75 4.13 4.44 1vspG1 VAL 144 HB 0.01 -0.15 -0.24 -0.04 2.12 1.71 1vspG1 VAL 144 HG13 0.01 0.12 -0.06 -0.04 0.97 1.00 1vspG1 VAL 144 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1vspG1 VAL 145 H 0.03 0.11 0.08 -0.55 8.24 7.91 1vspG1 VAL 145 HA 0.02 -0.02 0.46 -0.75 4.13 3.84 1vspG1 VAL 145 HB 0.02 0.03 -0.18 -0.04 2.12 1.95 1vspG1 VAL 145 HG13 0.02 -0.09 -0.20 -0.04 0.97 0.65 1vspG1 VAL 145 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1vspG1 ALA 146 H 0.02 0.09 0.13 -0.55 8.40 8.08 1vspG1 ALA 146 HA 0.02 0.16 0.79 -0.75 4.34 4.56 1vspG1 ALA 146 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1vspG1 GLN 147 H 0.02 0.10 -0.44 -0.55 8.47 7.61 1vspG1 GLN 147 HA 0.01 0.21 0.62 -0.75 4.36 4.45 1vspG1 GLN 147 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 1vspG1 GLN 147 HB3 0.01 -0.04 0.09 -0.04 2.02 2.05 1vspG1 GLN 147 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 1vspG1 GLN 147 HG3 0.01 -0.10 0.05 -0.04 2.39 2.31 1vspG1 GLN 147 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1vspG1 GLN 147 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1vspG1 GLU 148 H 0.02 0.09 -0.01 -0.55 8.60 8.15 1vspG1 GLU 148 HA 0.02 0.06 0.14 -0.75 4.29 3.76 1vspG1 GLU 148 HB2 0.02 0.25 0.25 -0.04 2.09 2.57 1vspG1 GLU 148 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1vspG1 GLU 148 HG2 0.05 -0.34 -0.60 -0.04 2.34 1.41 1vspG1 GLU 148 HG3 0.10 0.39 -0.92 -0.04 2.34 1.87