============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 47.144 29.473 8.024 -99.200 -91.000 HIS 13 0.900 51.990 29.700 18.938 -99.200 -91.000 TYR 26 0.840 46.069 34.567 3.254 -99.200 -91.000 PHE 30 1.000 38.236 36.830 -2.392 -99.200 -91.000 HIS 31 0.900 37.933 40.837 -9.452 -99.200 -91.000 HIS 34 0.900 30.300 41.741 -5.161 -99.200 -91.000 PHE 56 1.000 44.263 45.534 -4.675 -99.200 -91.000 TRP 60 1.040 45.114 44.194 -11.455 -99.200 -91.000 TRP6 60 1.020 45.687 46.155 -10.265 -99.200 -91.000 PHE 62 1.000 39.428 42.319 -4.488 -99.200 -91.000 TYR 63 0.840 46.385 36.768 -2.341 -99.200 -91.000 HIS 67 0.900 43.258 37.418 13.058 -99.200 -91.000 PHE 70 1.000 42.439 26.778 17.760 -99.200 -91.000 TYR 78 0.840 37.930 24.921 16.816 -99.200 -91.000 HIS 84 0.900 33.861 34.550 -5.037 -99.200 -91.000 TYR 94 0.840 34.583 19.784 8.891 -99.200 -91.000 TRP 95 1.040 43.316 23.084 12.406 -99.200 -91.000 TRP6 95 1.020 43.245 22.633 14.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vabB1 ILE 1 HA -0.00 -0.09 0.17 -0.75 4.18 3.50 2vabB1 ILE 1 HB -0.43 -0.02 -0.02 -0.04 1.89 1.38 2vabB1 ILE 1 HG12 -0.11 -0.02 0.01 -0.04 1.49 1.32 2vabB1 ILE 1 HG13 -0.11 0.02 -0.03 -0.04 1.21 1.05 2vabB1 ILE 1 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.58 2vabB1 ILE 1 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 2vabB1 GLN 2 H 0.06 0.10 0.04 -0.55 8.47 8.13 2vabB1 GLN 2 HA 0.21 0.48 0.92 -0.75 4.36 5.21 2vabB1 GLN 2 HB2 0.09 -0.02 -0.03 -0.04 2.15 2.15 2vabB1 GLN 2 HB3 0.08 -0.08 0.15 -0.04 2.02 2.13 2vabB1 GLN 2 HG2 0.13 -0.04 -0.26 -0.04 2.40 2.19 2vabB1 GLN 2 HG3 0.13 0.08 0.02 -0.04 2.39 2.58 2vabB1 GLN 2 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 2vabB1 GLN 2 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 2vabB1 LYS 3 H 0.28 0.59 0.31 -0.55 8.42 9.05 2vabB1 LYS 3 HA 0.11 0.11 0.95 -0.75 4.32 4.74 2vabB1 LYS 3 HB2 0.19 -0.17 -0.12 -0.04 1.87 1.73 2vabB1 LYS 3 HB3 0.11 0.22 -0.03 -0.04 1.79 2.05 2vabB1 LYS 3 HG2 0.08 0.02 -0.14 -0.04 1.46 1.38 2vabB1 LYS 3 HG3 0.11 -0.05 -0.47 -0.04 1.46 1.01 2vabB1 LYS 3 HD2 0.13 -0.05 -0.32 -0.04 1.69 1.41 2vabB1 LYS 3 HD3 0.08 -0.00 -0.16 -0.04 1.68 1.56 2vabB1 LYS 3 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.87 2vabB1 LYS 3 HE3 0.02 0.03 -0.18 -0.04 2.99 2.82 2vabB1 THR 4 H 0.09 0.10 0.16 -0.55 8.28 8.08 2vabB1 THR 4 HA 0.11 0.06 0.59 -0.75 4.39 4.39 2vabB1 THR 4 HB 0.04 -0.03 0.10 -0.04 4.32 4.40 2vabB1 THR 4 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2vabB1 PRO 5 HA -0.00 0.27 0.20 -0.51 4.44 4.40 2vabB1 PRO 5 HB2 -0.24 -0.01 -0.21 -0.04 2.28 1.78 2vabB1 PRO 5 HB3 -0.50 0.01 -0.10 -0.04 2.02 1.39 2vabB1 PRO 5 HG2 -0.11 -0.00 -0.02 -0.04 2.03 1.86 2vabB1 PRO 5 HG3 -0.27 -0.02 -0.08 -0.04 2.03 1.62 2vabB1 PRO 5 HD2 0.01 0.02 0.16 -0.04 3.68 3.82 2vabB1 PRO 5 HD3 -0.42 0.18 0.17 -0.04 3.65 3.54 2vabB1 GLN 6 H -0.06 0.61 0.30 -0.55 8.47 8.78 2vabB1 GLN 6 HA -0.02 0.11 0.78 -0.75 4.36 4.47 2vabB1 GLN 6 HB2 -0.08 -0.09 0.16 -0.04 2.15 2.09 2vabB1 GLN 6 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.95 2vabB1 GLN 6 HG2 -0.03 0.20 0.00 -0.04 2.40 2.53 2vabB1 GLN 6 HG3 -0.02 -0.09 -0.02 -0.04 2.39 2.22 2vabB1 GLN 6 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.81 2vabB1 GLN 6 HE22 0.01 0.26 -0.12 -0.04 7.69 7.79 2vabB1 ILE 7 H -0.01 0.20 0.11 -0.55 8.25 8.00 2vabB1 ILE 7 HA -0.02 0.29 1.04 -0.75 4.18 4.74 2vabB1 ILE 7 HB -0.00 -0.02 0.07 -0.04 1.89 1.90 2vabB1 ILE 7 HG12 -0.06 -0.00 -0.15 -0.04 1.49 1.23 2vabB1 ILE 7 HG13 -0.08 0.04 -0.30 -0.04 1.21 0.82 2vabB1 ILE 7 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 2vabB1 ILE 7 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.59 2vabB1 GLN 8 H 0.10 0.64 0.25 -0.55 8.47 8.92 2vabB1 GLN 8 HA 0.15 0.15 0.95 -0.75 4.36 4.85 2vabB1 GLN 8 HB2 0.36 -0.04 0.14 -0.04 2.15 2.56 2vabB1 GLN 8 HB3 0.28 0.01 -0.03 -0.04 2.02 2.24 2vabB1 GLN 8 HG2 0.10 0.05 -0.13 -0.04 2.40 2.37 2vabB1 GLN 8 HG3 0.09 -0.03 -0.39 -0.04 2.39 2.02 2vabB1 GLN 8 HE21 0.09 -0.02 -0.08 -0.04 6.97 6.92 2vabB1 GLN 8 HE22 0.05 0.00 -0.13 -0.04 7.69 7.57 2vabB1 VAL 9 H 0.19 0.22 0.13 -0.55 8.24 8.24 2vabB1 VAL 9 HA -0.06 0.37 1.11 -0.75 4.13 4.79 2vabB1 VAL 9 HB 0.21 -0.04 -0.02 -0.04 2.12 2.24 2vabB1 VAL 9 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 2vabB1 VAL 9 HG23 0.05 0.03 -0.21 -0.04 0.95 0.77 2vabB1 TYR 10 H -0.47 0.59 0.32 -0.55 8.29 8.19 2vabB1 TYR 10 HA 0.25 0.07 0.63 -0.75 4.56 4.76 2vabB1 TYR 10 HB2 0.09 0.08 0.07 -0.04 3.06 3.25 2vabB1 TYR 10 HB3 0.11 0.07 -0.13 -0.04 2.98 2.99 2vabB1 TYR 10 HD2 0.02 0.05 -0.49 -0.04 7.15 6.69 2vabB1 TYR 10 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.65 2vabB1 SER 11 H 0.30 0.18 0.17 -0.55 8.46 8.57 2vabB1 SER 11 HA -0.16 0.27 1.18 -0.75 4.49 5.02 2vabB1 SER 11 HB2 0.14 -0.06 0.16 -0.04 3.95 4.15 2vabB1 SER 11 HB3 -0.18 -0.09 0.01 -0.04 3.93 3.64 2vabB1 ARG 12 H -0.01 0.39 0.35 -0.55 8.46 8.63 2vabB1 ARG 12 HA -0.06 0.08 0.50 -0.75 4.34 4.11 2vabB1 ARG 12 HB2 -0.13 -0.00 0.10 -0.04 1.90 1.83 2vabB1 ARG 12 HB3 -0.13 -0.16 0.24 -0.04 1.80 1.70 2vabB1 ARG 12 HG2 -0.31 -0.03 -0.04 -0.04 1.67 1.26 2vabB1 ARG 12 HG3 -1.32 0.05 -0.32 -0.04 1.67 0.03 2vabB1 ARG 12 HD2 -0.22 0.05 0.08 -0.04 3.22 3.08 2vabB1 ARG 12 HD3 -0.15 -0.02 -0.00 -0.04 3.22 3.00 2vabB1 HIS 13 H 0.06 0.01 0.04 -0.55 8.41 7.98 2vabB1 HIS 13 HA 0.05 0.23 0.86 -0.75 4.63 5.01 2vabB1 HIS 13 HB2 0.03 0.01 -0.03 -0.04 3.26 3.22 2vabB1 HIS 13 HB3 0.03 0.08 0.09 -0.04 3.20 3.36 2vabB1 HIS 13 HD2 0.00 -0.07 0.06 -0.04 6.97 6.92 2vabB1 HIS 13 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 2vabB1 PRO 14 HA 0.17 0.08 0.47 -0.51 4.44 4.65 2vabB1 PRO 14 HB2 0.08 0.01 0.04 -0.04 2.28 2.37 2vabB1 PRO 14 HB3 0.08 0.04 0.08 -0.04 2.02 2.19 2vabB1 PRO 14 HG2 0.07 0.01 0.07 -0.04 2.03 2.14 2vabB1 PRO 14 HG3 0.09 0.05 0.04 -0.04 2.03 2.17 2vabB1 PRO 14 HD2 0.14 0.08 0.18 -0.04 3.68 4.04 2vabB1 PRO 14 HD3 0.14 0.15 0.18 -0.04 3.65 4.08 2vabB1 PRO 15 HA 0.16 0.01 0.39 -0.51 4.44 4.49 2vabB1 PRO 15 HB2 0.14 0.01 0.05 -0.04 2.28 2.45 2vabB1 PRO 15 HB3 0.41 -0.04 0.01 -0.04 2.02 2.37 2vabB1 PRO 15 HG2 0.28 0.02 0.14 -0.04 2.03 2.42 2vabB1 PRO 15 HG3 0.87 0.02 0.10 -0.04 2.03 2.98 2vabB1 PRO 15 HD2 0.15 0.14 0.22 -0.04 3.68 4.15 2vabB1 PRO 15 HD3 0.28 0.13 0.28 -0.04 3.65 4.30 2vabB1 GLU 16 H 0.02 0.26 0.05 -0.55 8.60 8.40 2vabB1 GLU 16 HA 0.03 0.11 0.72 -0.75 4.29 4.39 2vabB1 GLU 16 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2vabB1 GLU 16 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 2vabB1 GLU 16 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 2vabB1 GLU 16 HG3 0.02 0.12 -0.22 -0.04 2.34 2.22 2vabB1 ASN 17 H 0.02 0.13 -0.02 -0.55 8.53 8.12 2vabB1 ASN 17 HA 0.02 0.19 0.24 -0.75 4.76 4.44 2vabB1 ASN 17 HB2 0.02 0.00 0.11 -0.04 2.88 2.97 2vabB1 ASN 17 HB3 0.03 -0.02 0.02 -0.04 2.79 2.77 2vabB1 ASN 17 HD21 0.03 0.05 -0.09 -0.04 7.03 6.97 2vabB1 ASN 17 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2vabB1 GLY 18 H -0.03 0.42 0.21 -0.55 8.43 8.49 2vabB1 GLY 18 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 2vabB1 GLY 18 HA3 -0.01 0.14 0.80 -0.51 4.01 4.43 2vabB1 LYS 19 H -0.05 0.56 -0.09 -0.55 8.42 8.28 2vabB1 LYS 19 HA -0.05 0.13 0.80 -0.75 4.32 4.44 2vabB1 LYS 19 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 2vabB1 LYS 19 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.77 2vabB1 LYS 19 HG2 -0.03 0.03 -0.16 -0.04 1.46 1.25 2vabB1 LYS 19 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 2vabB1 LYS 19 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2vabB1 LYS 19 HD3 -0.03 0.00 -0.22 -0.04 1.68 1.39 2vabB1 LYS 19 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2vabB1 LYS 19 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.87 2vabB1 PRO 20 HA -0.12 0.03 0.41 -0.51 4.44 4.25 2vabB1 PRO 20 HB2 -0.03 -0.00 0.01 -0.04 2.28 2.21 2vabB1 PRO 20 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 2vabB1 PRO 20 HG2 -0.03 0.01 0.08 -0.04 2.03 2.06 2vabB1 PRO 20 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2vabB1 PRO 20 HD2 -0.06 0.07 0.23 -0.04 3.68 3.88 2vabB1 PRO 20 HD3 -0.05 0.22 0.32 -0.04 3.65 4.10 2vabB1 ASN 21 H -0.11 0.32 0.38 -0.55 8.53 8.58 2vabB1 ASN 21 HA 0.13 0.08 0.67 -0.75 4.76 4.88 2vabB1 ASN 21 HB2 -0.25 0.14 -0.27 -0.04 2.88 2.46 2vabB1 ASN 21 HB3 -0.47 -0.01 0.00 -0.04 2.79 2.28 2vabB1 ASN 21 HD21 0.17 0.42 -0.16 -0.04 7.03 7.43 2vabB1 ASN 21 HD22 -0.01 -0.06 -0.13 -0.04 7.74 7.51 2vabB1 ILE 22 H 0.13 0.11 0.27 -0.55 8.25 8.21 2vabB1 ILE 22 HA 0.10 0.25 1.09 -0.75 4.18 4.87 2vabB1 ILE 22 HB -0.03 -0.10 0.14 -0.04 1.89 1.85 2vabB1 ILE 22 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 2vabB1 ILE 22 HG13 0.07 -0.09 -0.29 -0.04 1.21 0.86 2vabB1 ILE 22 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.71 2vabB1 ILE 22 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 2vabB1 LEU 23 H -0.24 0.75 0.32 -0.55 8.37 8.65 2vabB1 LEU 23 HA -0.62 0.15 0.93 -0.75 4.35 4.06 2vabB1 LEU 23 HB2 -2.17 -0.04 -0.09 -0.04 1.64 -0.70 2vabB1 LEU 23 HB3 -0.77 0.01 0.05 -0.04 1.64 0.88 2vabB1 LEU 23 HG -0.56 0.06 -0.33 -0.04 1.64 0.77 2vabB1 LEU 23 HD13 -1.18 0.02 -0.12 -0.04 0.93 -0.39 2vabB1 LEU 23 HD23 -0.80 -0.02 -0.14 -0.04 0.89 -0.11 2vabB1 ASN 24 H -0.53 0.79 0.41 -0.55 8.53 8.65 2vabB1 ASN 24 HA -0.23 0.30 1.16 -0.75 4.76 5.24 2vabB1 ASN 24 HB2 -1.28 0.00 0.01 -0.04 2.88 1.57 2vabB1 ASN 24 HB3 -0.46 -0.01 -0.05 -0.04 2.79 2.23 2vabB1 ASN 24 HD21 -0.14 -0.06 -0.23 -0.04 7.03 6.56 2vabB1 ASN 24 HD22 -0.29 0.15 -0.19 -0.04 7.74 7.37 2vabB1 CYS 25 H -0.12 0.71 0.29 -0.55 8.50 8.84 2vabB1 CYS 25 HA -0.10 0.24 0.89 -0.75 4.58 4.86 2vabB1 CYS 25 HB2 -0.10 -0.02 -0.11 -0.04 2.97 2.70 2vabB1 CYS 25 HB3 -0.06 -0.04 0.13 -0.04 2.97 2.96 2vabB1 TYR 26 H 0.17 0.70 0.27 -0.55 8.29 8.87 2vabB1 TYR 26 HA 0.05 0.21 1.06 -0.75 4.56 5.13 2vabB1 TYR 26 HB2 0.25 -0.03 0.03 -0.04 3.06 3.27 2vabB1 TYR 26 HB3 0.19 -0.05 0.15 -0.04 2.98 3.24 2vabB1 TYR 26 HD2 0.12 0.03 -0.03 -0.04 7.15 7.23 2vabB1 TYR 26 HE2 0.18 0.01 -0.17 -0.04 6.85 6.83 2vabB1 VAL 27 H -0.01 0.64 0.31 -0.55 8.24 8.63 2vabB1 VAL 27 HA -0.11 0.36 1.02 -0.75 4.13 4.64 2vabB1 VAL 27 HB -0.09 -0.02 0.09 -0.04 2.12 2.06 2vabB1 VAL 27 HG13 -0.35 -0.00 -0.20 -0.04 0.97 0.37 2vabB1 VAL 27 HG23 -0.08 -0.00 -0.22 -0.04 0.95 0.61 2vabB1 THR 28 H -0.18 0.61 0.30 -0.55 8.28 8.45 2vabB1 THR 28 HA -0.42 0.28 1.22 -0.75 4.39 4.72 2vabB1 THR 28 HB -1.21 -0.04 0.03 -0.04 4.32 3.07 2vabB1 THR 28 HG23 -0.95 -0.02 -0.27 -0.04 1.22 -0.06 2vabB1 GLN 29 H -0.64 0.28 0.13 -0.55 8.47 7.69 2vabB1 GLN 29 HA -0.03 -0.06 0.23 -0.75 4.36 3.75 2vabB1 GLN 29 HB2 -0.06 0.15 -0.12 -0.04 2.15 2.09 2vabB1 GLN 29 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2vabB1 GLN 29 HG2 0.07 -0.05 -0.03 -0.04 2.40 2.35 2vabB1 GLN 29 HG3 -0.25 -0.05 -0.09 -0.04 2.39 1.96 2vabB1 GLN 29 HE21 0.06 0.01 -0.04 -0.04 6.97 6.95 2vabB1 GLN 29 HE22 0.14 -0.05 -0.04 -0.04 7.69 7.70 2vabB1 PHE 30 H -0.21 0.26 0.03 -0.55 8.34 7.87 2vabB1 PHE 30 HA 0.02 0.29 0.70 -0.75 4.62 4.88 2vabB1 PHE 30 HB2 -0.52 0.10 -0.01 -0.04 3.15 2.68 2vabB1 PHE 30 HB3 -0.25 -0.05 -0.35 -0.04 3.06 2.37 2vabB1 PHE 30 HD2 -0.12 0.10 -0.41 -0.04 7.28 6.81 2vabB1 PHE 30 HE2 -0.11 0.09 -0.26 -0.04 7.38 7.05 2vabB1 PHE 30 HZ -0.01 -0.01 -0.19 -0.04 7.32 7.07 2vabB1 HIS 31 H 0.40 0.55 0.25 -0.55 8.41 9.05 2vabB1 HIS 31 HA 0.23 -0.05 0.37 -0.75 4.63 4.42 2vabB1 HIS 31 HB2 0.15 -0.09 -0.41 -0.04 3.26 2.88 2vabB1 HIS 31 HB3 0.15 0.11 -0.13 -0.04 3.20 3.29 2vabB1 HIS 31 HD2 0.14 0.09 -0.02 -0.04 6.97 7.14 2vabB1 HIS 31 HE1 0.06 -0.05 0.05 -0.04 7.75 7.77 2vabB1 PRO 32 HA -0.33 0.14 0.41 -0.51 4.44 4.15 2vabB1 PRO 32 HB2 0.30 -0.11 0.06 -0.04 2.28 2.49 2vabB1 PRO 32 HB3 0.07 0.04 0.15 -0.04 2.02 2.23 2vabB1 PRO 32 HG2 0.14 -0.01 0.10 -0.04 2.03 2.22 2vabB1 PRO 32 HG3 0.21 0.15 0.07 -0.04 2.03 2.43 2vabB1 PRO 32 HD2 0.07 -0.03 0.34 -0.04 3.68 4.02 2vabB1 PRO 32 HD3 0.19 0.20 0.32 -0.04 3.65 4.32 2vabB1 PRO 33 HA -0.36 0.13 0.35 -0.51 4.44 4.05 2vabB1 PRO 33 HB2 -0.65 0.01 0.07 -0.04 2.28 1.67 2vabB1 PRO 33 HB3 -2.25 0.04 0.11 -0.04 2.02 -0.12 2vabB1 PRO 33 HG2 -0.64 0.01 0.00 -0.04 2.03 1.36 2vabB1 PRO 33 HG3 -0.49 0.05 0.07 -0.04 2.03 1.61 2vabB1 PRO 33 HD2 -0.39 0.09 0.22 -0.04 3.68 3.56 2vabB1 PRO 33 HD3 -0.68 0.17 0.19 -0.04 3.65 3.29 2vabB1 HIS 34 H -0.17 0.02 -0.49 -0.55 8.41 7.23 2vabB1 HIS 34 HA -0.02 0.04 0.48 -0.75 4.63 4.37 2vabB1 HIS 34 HB2 -0.07 -0.03 0.08 -0.04 3.26 3.21 2vabB1 HIS 34 HB3 -0.04 0.01 0.01 -0.04 3.20 3.14 2vabB1 HIS 34 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.90 2vabB1 HIS 34 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 2vabB1 ILE 35 H 0.05 0.24 0.25 -0.55 8.25 8.24 2vabB1 ILE 35 HA 0.05 0.19 0.69 -0.75 4.18 4.36 2vabB1 ILE 35 HB -0.10 0.09 -0.50 -0.04 1.89 1.34 2vabB1 ILE 35 HG12 -0.22 -0.05 -0.18 -0.04 1.49 1.00 2vabB1 ILE 35 HG13 -0.12 0.10 0.05 -0.04 1.21 1.20 2vabB1 ILE 35 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 2vabB1 ILE 35 HD13 -1.04 -0.01 -0.18 -0.04 0.88 -0.40 2vabB1 GLU 36 H -0.03 0.58 0.30 -0.55 8.60 8.90 2vabB1 GLU 36 HA -0.03 0.17 0.96 -0.75 4.29 4.64 2vabB1 GLU 36 HB2 -0.02 0.00 -0.01 -0.04 2.09 2.02 2vabB1 GLU 36 HB3 -0.03 -0.08 0.16 -0.04 1.99 2.00 2vabB1 GLU 36 HG2 -0.03 0.06 -0.16 -0.04 2.34 2.18 2vabB1 GLU 36 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2vabB1 ILE 37 H -0.04 0.24 0.13 -0.55 8.25 8.03 2vabB1 ILE 37 HA -0.06 0.25 1.02 -0.75 4.18 4.64 2vabB1 ILE 37 HB -0.04 -0.01 0.02 -0.04 1.89 1.82 2vabB1 ILE 37 HG12 -0.12 0.03 -0.22 -0.04 1.49 1.14 2vabB1 ILE 37 HG13 -0.09 -0.08 -0.40 -0.04 1.21 0.60 2vabB1 ILE 37 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 2vabB1 ILE 37 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.63 2vabB1 GLN 38 H -0.05 0.62 0.30 -0.55 8.47 8.79 2vabB1 GLN 38 HA -0.04 0.19 0.93 -0.75 4.36 4.68 2vabB1 GLN 38 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.06 2vabB1 GLN 38 HB3 -0.04 0.01 -0.05 -0.04 2.02 1.91 2vabB1 GLN 38 HG2 -0.03 0.08 -0.11 -0.04 2.40 2.30 2vabB1 GLN 38 HG3 -0.03 -0.05 -0.46 -0.04 2.39 1.80 2vabB1 GLN 38 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2vabB1 GLN 38 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 2vabB1 MET 39 H -0.04 0.26 0.20 -0.55 8.47 8.34 2vabB1 MET 39 HA -0.06 0.25 1.05 -0.75 4.52 5.01 2vabB1 MET 39 HB2 -0.05 0.00 0.05 -0.04 2.15 2.11 2vabB1 MET 39 HB3 -0.06 0.03 0.00 -0.04 2.03 1.96 2vabB1 MET 39 HG2 -0.08 0.04 -0.22 -0.04 2.63 2.33 2vabB1 MET 39 HG3 -0.07 -0.01 -0.21 -0.04 2.56 2.23 2vabB1 MET 39 HE3 -0.20 -0.01 -0.29 -0.04 2.10 1.57 2vabB1 LEU 40 H -0.03 0.66 0.33 -0.55 8.37 8.79 2vabB1 LEU 40 HA -0.03 0.32 1.02 -0.75 4.35 4.91 2vabB1 LEU 40 HB2 -0.07 -0.10 -0.15 -0.04 1.64 1.27 2vabB1 LEU 40 HB3 -0.04 -0.04 -0.32 -0.04 1.64 1.19 2vabB1 LEU 40 HG -0.06 -0.06 -0.59 -0.04 1.64 0.90 2vabB1 LEU 40 HD13 -0.08 -0.01 -0.27 -0.04 0.93 0.53 2vabB1 LEU 40 HD23 -0.03 0.05 -0.46 -0.04 0.89 0.41 2vabB1 LYS 41 H -0.06 0.80 0.17 -0.55 8.42 8.79 2vabB1 LYS 41 HA -0.50 0.24 0.99 -0.75 4.32 4.29 2vabB1 LYS 41 HB2 -0.06 0.00 -0.05 -0.04 1.87 1.73 2vabB1 LYS 41 HB3 -0.06 0.04 0.12 -0.04 1.79 1.85 2vabB1 LYS 41 HG2 -0.18 0.01 -0.20 -0.04 1.46 1.04 2vabB1 LYS 41 HG3 -0.64 -0.02 -0.01 -0.04 1.46 0.75 2vabB1 LYS 41 HD2 0.14 0.01 -0.03 -0.04 1.69 1.76 2vabB1 LYS 41 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2vabB1 LYS 41 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 2vabB1 LYS 41 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 2vabB1 ASN 42 H -0.16 0.63 0.24 -0.55 8.53 8.70 2vabB1 ASN 42 HA -0.01 0.03 0.37 -0.75 4.76 4.39 2vabB1 ASN 42 HB2 -0.04 0.15 -0.08 -0.04 2.88 2.86 2vabB1 ASN 42 HB3 -0.02 0.03 0.22 -0.04 2.79 2.98 2vabB1 ASN 42 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 2vabB1 ASN 42 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.66 2vabB1 GLY 43 H -0.01 0.06 -0.33 -0.55 8.43 7.59 2vabB1 GLY 43 HA2 0.00 -0.02 0.17 -0.51 4.01 3.65 2vabB1 GLY 43 HA3 0.01 0.12 0.33 -0.51 4.01 3.95 2vabB1 LYS 44 H -0.03 0.46 -0.56 -0.55 8.42 7.73 2vabB1 LYS 44 HA -0.01 0.15 0.90 -0.75 4.32 4.61 2vabB1 LYS 44 HB2 -0.02 0.07 0.05 -0.04 1.87 1.92 2vabB1 LYS 44 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2vabB1 LYS 44 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.33 2vabB1 LYS 44 HG3 -0.01 0.14 -0.06 -0.04 1.46 1.49 2vabB1 LYS 44 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2vabB1 LYS 44 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2vabB1 LYS 44 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2vabB1 LYS 44 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 2vabB1 LYS 45 H -0.01 0.12 0.11 -0.55 8.42 8.09 2vabB1 LYS 45 HA -0.02 0.17 0.53 -0.75 4.32 4.25 2vabB1 LYS 45 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 2vabB1 LYS 45 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2vabB1 LYS 45 HG2 -0.02 0.20 -0.15 -0.04 1.46 1.44 2vabB1 LYS 45 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.38 2vabB1 LYS 45 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2vabB1 LYS 45 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 2vabB1 LYS 45 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2vabB1 LYS 45 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2vabB1 ILE 46 H -0.01 0.58 0.30 -0.55 8.25 8.56 2vabB1 ILE 46 HA 0.01 0.11 0.62 -0.75 4.18 4.16 2vabB1 ILE 46 HB -0.01 -0.02 0.01 -0.04 1.89 1.82 2vabB1 ILE 46 HG12 0.05 0.01 -0.10 -0.04 1.49 1.41 2vabB1 ILE 46 HG13 0.01 0.02 -0.15 -0.04 1.21 1.05 2vabB1 ILE 46 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.74 2vabB1 ILE 46 HD13 0.11 -0.01 -0.26 -0.04 0.88 0.67 2vabB1 PRO 47 HA -0.02 0.14 0.64 -0.51 4.44 4.69 2vabB1 PRO 47 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2vabB1 PRO 47 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2vabB1 PRO 47 HG2 0.00 -0.13 0.18 -0.04 2.03 2.04 2vabB1 PRO 47 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 2vabB1 PRO 47 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2vabB1 PRO 47 HD3 0.00 0.31 0.24 -0.04 3.65 4.17 2vabB1 LYS 48 H -0.01 0.11 0.01 -0.55 8.42 7.98 2vabB1 LYS 48 HA -0.03 0.12 0.53 -0.75 4.32 4.20 2vabB1 LYS 48 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.94 2vabB1 LYS 48 HB3 -0.01 -0.02 0.23 -0.04 1.79 1.95 2vabB1 LYS 48 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2vabB1 LYS 48 HG3 -0.02 0.03 0.00 -0.04 1.46 1.44 2vabB1 LYS 48 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 2vabB1 LYS 48 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 2vabB1 LYS 48 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 2vabB1 LYS 48 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2vabB1 VAL 49 H -0.05 0.50 0.20 -0.55 8.24 8.34 2vabB1 VAL 49 HA -0.11 0.21 1.00 -0.75 4.13 4.47 2vabB1 VAL 49 HB -0.06 0.06 0.06 -0.04 2.12 2.14 2vabB1 VAL 49 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 2vabB1 VAL 49 HG23 -0.05 -0.04 -0.35 -0.04 0.95 0.46 2vabB1 GLU 50 H -0.28 0.70 0.37 -0.55 8.60 8.83 2vabB1 GLU 50 HA -0.13 0.13 0.93 -0.75 4.29 4.46 2vabB1 GLU 50 HB2 -0.79 0.01 0.12 -0.04 2.09 1.39 2vabB1 GLU 50 HB3 -0.24 0.02 -0.02 -0.04 1.99 1.71 2vabB1 GLU 50 HG2 -0.09 0.02 -0.02 -0.04 2.34 2.20 2vabB1 GLU 50 HG3 -0.14 -0.03 -0.13 -0.04 2.34 1.99 2vabB1 MET 51 H -0.06 0.18 0.26 -0.55 8.47 8.30 2vabB1 MET 51 HA 0.01 0.34 1.05 -0.75 4.52 5.17 2vabB1 MET 51 HB2 0.01 -0.05 0.20 -0.04 2.15 2.27 2vabB1 MET 51 HB3 0.04 0.02 0.08 -0.04 2.03 2.13 2vabB1 MET 51 HG2 -0.03 -0.00 -0.07 -0.04 2.63 2.49 2vabB1 MET 51 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 2vabB1 MET 51 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2vabB1 SER 52 H 0.13 0.79 0.39 -0.55 8.46 9.22 2vabB1 SER 52 HA 0.09 0.10 0.63 -0.75 4.49 4.56 2vabB1 SER 52 HB2 0.10 -0.15 0.16 -0.04 3.95 4.02 2vabB1 SER 52 HB3 0.15 0.11 -0.20 -0.04 3.93 3.94 2vabB1 ASP 53 H 0.07 0.15 0.15 -0.55 8.40 8.22 2vabB1 ASP 53 HA 0.06 0.06 0.30 -0.75 4.63 4.29 2vabB1 ASP 53 HB2 0.12 0.05 -0.16 -0.04 2.71 2.68 2vabB1 ASP 53 HB3 0.10 0.02 0.11 -0.04 2.70 2.89 2vabB1 MET 54 H 0.09 -0.00 -0.13 -0.55 8.47 7.88 2vabB1 MET 54 HA 0.18 0.36 0.70 -0.75 4.52 5.01 2vabB1 MET 54 HB2 0.12 -0.05 0.05 -0.04 2.15 2.23 2vabB1 MET 54 HB3 0.10 -0.06 0.09 -0.04 2.03 2.12 2vabB1 MET 54 HG2 0.23 0.16 0.17 -0.04 2.63 3.14 2vabB1 MET 54 HG3 0.16 -0.04 0.03 -0.04 2.56 2.66 2vabB1 MET 54 HE3 0.17 -0.02 -0.03 -0.04 2.10 2.18 2vabB1 SER 55 H 0.16 0.57 0.45 -0.55 8.46 9.09 2vabB1 SER 55 HA -0.26 0.06 0.44 -0.75 4.49 3.98 2vabB1 SER 55 HB2 -0.31 -0.05 0.16 -0.04 3.95 3.71 2vabB1 SER 55 HB3 -0.11 0.10 -0.24 -0.04 3.93 3.64 2vabB1 PHE 56 H -0.62 0.29 0.19 -0.55 8.34 7.66 2vabB1 PHE 56 HA -0.12 0.21 0.60 -0.75 4.62 4.55 2vabB1 PHE 56 HB2 -0.25 -0.01 -0.24 -0.04 3.15 2.61 2vabB1 PHE 56 HB3 -0.62 0.05 -0.17 -0.04 3.06 2.28 2vabB1 PHE 56 HD2 -0.22 0.07 -0.20 -0.04 7.28 6.88 2vabB1 PHE 56 HE2 0.15 -0.01 -0.05 -0.04 7.38 7.43 2vabB1 PHE 56 HZ 0.12 -0.02 -0.02 -0.04 7.32 7.36 2vabB1 SER 57 H -0.01 0.44 0.09 -0.55 8.46 8.43 2vabB1 SER 57 HA -0.28 0.20 0.71 -0.75 4.49 4.37 2vabB1 SER 57 HB2 -0.14 -0.10 0.19 -0.04 3.95 3.85 2vabB1 SER 57 HB3 -0.34 0.08 0.05 -0.04 3.93 3.69 2vabB1 LYS 58 H -0.19 0.16 0.15 -0.55 8.42 7.98 2vabB1 LYS 58 HA -0.45 0.14 0.40 -0.75 4.32 3.65 2vabB1 LYS 58 HB2 -0.14 -0.04 0.13 -0.04 1.87 1.77 2vabB1 LYS 58 HB3 -0.19 0.06 0.00 -0.04 1.79 1.62 2vabB1 LYS 58 HG2 -0.19 0.04 0.07 -0.04 1.46 1.34 2vabB1 LYS 58 HG3 -0.17 -0.02 0.09 -0.04 1.46 1.32 2vabB1 LYS 58 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 2vabB1 LYS 58 HD3 -0.09 0.02 0.02 -0.04 1.68 1.58 2vabB1 LYS 58 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 2vabB1 LYS 58 HE3 -0.09 0.01 0.02 -0.04 2.99 2.89 2vabB1 ASP 59 H -0.14 0.02 -0.26 -0.55 8.40 7.48 2vabB1 ASP 59 HA -0.09 0.21 0.64 -0.75 4.63 4.64 2vabB1 ASP 59 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2vabB1 ASP 59 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.65 2vabB1 TRP 60 H -0.42 0.45 -0.71 -0.55 7.97 6.75 2vabB1 TRP 60 HA -0.12 0.12 0.19 -0.75 4.62 4.05 2vabB1 TRP 60 HB2 -0.15 0.19 -0.06 -0.04 3.23 3.18 2vabB1 TRP 60 HB3 -0.26 -0.04 0.10 -0.04 3.23 2.98 2vabB1 TRP 60 HD1 -0.08 0.02 -0.25 -0.04 7.22 6.88 2vabB1 TRP 60 HE1 -0.04 -0.04 -0.02 -0.04 10.20 10.06 2vabB1 TRP 60 HE3 -0.59 -0.01 -0.01 -0.04 7.59 6.94 2vabB1 TRP 60 HZ2 -0.02 -0.03 -0.00 -0.04 7.44 7.35 2vabB1 TRP 60 HZ3 0.06 -0.03 -0.02 -0.04 7.13 7.10 2vabB1 TRP 60 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 2vabB1 SER 61 H 0.08 -0.09 -0.52 -0.55 8.46 7.37 2vabB1 SER 61 HA 0.19 0.23 0.46 -0.75 4.49 4.62 2vabB1 SER 61 HB2 0.08 -0.01 -0.17 -0.04 3.95 3.81 2vabB1 SER 61 HB3 0.11 0.08 -0.14 -0.04 3.93 3.94 2vabB1 PHE 62 H 0.01 0.65 0.32 -0.55 8.34 8.77 2vabB1 PHE 62 HA 0.10 0.21 0.79 -0.75 4.62 4.96 2vabB1 PHE 62 HB2 -1.65 0.01 0.06 -0.04 3.15 1.53 2vabB1 PHE 62 HB3 -0.40 0.03 0.07 -0.04 3.06 2.72 2vabB1 PHE 62 HD2 -0.15 0.13 0.12 -0.04 7.28 7.34 2vabB1 PHE 62 HE2 -0.32 -0.03 0.03 -0.04 7.38 7.02 2vabB1 PHE 62 HZ -0.19 -0.04 0.03 -0.04 7.32 7.08 2vabB1 TYR 63 H 0.30 0.65 0.42 -0.55 8.29 9.11 2vabB1 TYR 63 HA -0.00 0.19 0.95 -0.75 4.56 4.94 2vabB1 TYR 63 HB2 0.03 -0.05 -0.01 -0.04 3.06 2.99 2vabB1 TYR 63 HB3 0.03 0.06 -0.02 -0.04 2.98 3.01 2vabB1 TYR 63 HD2 0.01 0.03 -0.37 -0.04 7.15 6.78 2vabB1 TYR 63 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 2vabB1 ILE 64 H 0.05 0.58 0.32 -0.55 8.25 8.65 2vabB1 ILE 64 HA 0.24 0.16 0.62 -0.75 4.18 4.44 2vabB1 ILE 64 HB 0.27 0.04 -0.13 -0.04 1.89 2.03 2vabB1 ILE 64 HG12 0.11 -0.03 -0.05 -0.04 1.49 1.49 2vabB1 ILE 64 HG13 0.13 0.05 -0.13 -0.04 1.21 1.21 2vabB1 ILE 64 HG23 0.16 0.01 -0.08 -0.04 0.93 0.99 2vabB1 ILE 64 HD13 0.14 0.01 0.03 -0.04 0.88 1.02 2vabB1 LEU 65 H 0.22 0.65 0.27 -0.55 8.37 8.95 2vabB1 LEU 65 HA 0.30 0.23 1.20 -0.75 4.35 5.34 2vabB1 LEU 65 HB2 0.25 -0.01 -0.07 -0.04 1.64 1.76 2vabB1 LEU 65 HB3 0.17 -0.01 -0.08 -0.04 1.64 1.68 2vabB1 LEU 65 HG 0.18 0.02 -0.43 -0.04 1.64 1.37 2vabB1 LEU 65 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.79 2vabB1 LEU 65 HD23 -0.14 -0.02 -0.17 -0.04 0.89 0.51 2vabB1 ALA 66 H 0.09 0.63 0.36 -0.55 8.40 8.94 2vabB1 ALA 66 HA 0.01 0.31 1.01 -0.75 4.34 4.92 2vabB1 ALA 66 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 2vabB1 HIS 67 H -0.23 0.67 0.35 -0.55 8.41 8.66 2vabB1 HIS 67 HA -0.16 0.29 0.79 -0.75 4.63 4.79 2vabB1 HIS 67 HB2 -0.11 -0.01 0.02 -0.04 3.26 3.12 2vabB1 HIS 67 HB3 -0.12 0.00 -0.09 -0.04 3.20 2.94 2vabB1 HIS 67 HD2 -0.02 -0.02 -0.39 -0.04 6.97 6.50 2vabB1 HIS 67 HE1 -0.02 -0.02 -0.11 -0.04 7.75 7.56 2vabB1 THR 68 H -0.08 0.57 0.39 -0.55 8.28 8.60 2vabB1 THR 68 HA -0.06 0.09 0.72 -0.75 4.39 4.38 2vabB1 THR 68 HB -0.09 0.00 -0.05 -0.04 4.32 4.14 2vabB1 THR 68 HG23 -0.14 -0.00 -0.14 -0.04 1.22 0.90 2vabB1 GLU 69 H 0.01 0.15 0.23 -0.55 8.60 8.45 2vabB1 GLU 69 HA 0.09 0.21 0.98 -0.75 4.29 4.81 2vabB1 GLU 69 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 2vabB1 GLU 69 HB3 0.05 0.04 0.17 -0.04 1.99 2.21 2vabB1 GLU 69 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 2vabB1 GLU 69 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 2vabB1 PHE 70 H 0.17 0.67 0.33 -0.55 8.34 8.96 2vabB1 PHE 70 HA -0.04 0.05 0.40 -0.75 4.62 4.27 2vabB1 PHE 70 HB2 -0.16 -0.02 -0.02 -0.04 3.15 2.91 2vabB1 PHE 70 HB3 -0.22 0.14 -0.44 -0.04 3.06 2.50 2vabB1 PHE 70 HD2 -0.56 0.00 -0.35 -0.04 7.28 6.33 2vabB1 PHE 70 HE2 -0.59 -0.01 -0.27 -0.04 7.38 6.46 2vabB1 PHE 70 HZ -1.12 0.02 -0.13 -0.04 7.32 6.05 2vabB1 THR 71 H -0.01 0.20 0.03 -0.55 8.28 7.95 2vabB1 THR 71 HA -0.31 0.38 0.80 -0.75 4.39 4.51 2vabB1 THR 71 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 2vabB1 THR 71 HG23 -0.06 0.03 -0.41 -0.04 1.22 0.75 2vabB1 PRO 72 HA 0.15 0.03 0.50 -0.51 4.44 4.60 2vabB1 PRO 72 HB2 0.16 0.02 -0.15 -0.04 2.28 2.27 2vabB1 PRO 72 HB3 0.27 0.03 0.01 -0.04 2.02 2.29 2vabB1 PRO 72 HG2 -0.09 0.11 -0.16 -0.04 2.03 1.85 2vabB1 PRO 72 HG3 -0.11 -0.01 -0.03 -0.04 2.03 1.84 2vabB1 PRO 72 HD2 -0.50 0.46 0.25 -0.04 3.68 3.84 2vabB1 PRO 72 HD3 -1.64 0.08 -0.14 -0.04 3.65 1.90 2vabB1 THR 73 H 0.24 0.28 0.27 -0.55 8.28 8.51 2vabB1 THR 73 HA 0.07 0.16 0.72 -0.75 4.39 4.58 2vabB1 THR 73 HB 0.13 -0.12 0.09 -0.04 4.32 4.37 2vabB1 THR 73 HG23 0.05 -0.01 0.07 -0.04 1.22 1.30 2vabB1 GLU 74 H 0.05 0.20 0.13 -0.55 8.60 8.43 2vabB1 GLU 74 HA 0.06 0.20 0.65 -0.75 4.29 4.45 2vabB1 GLU 74 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 2vabB1 GLU 74 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 2vabB1 GLU 74 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2vabB1 GLU 74 HG3 0.01 0.03 0.16 -0.04 2.34 2.49 2vabB1 THR 75 H 0.08 -0.11 -0.37 -0.55 8.28 7.33 2vabB1 THR 75 HA 0.03 0.29 0.95 -0.75 4.39 4.92 2vabB1 THR 75 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2vabB1 THR 75 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 2vabB1 ASP 76 H 0.13 -0.00 -0.04 -0.55 8.40 7.93 2vabB1 ASP 76 HA 0.03 0.14 0.70 -0.75 4.63 4.74 2vabB1 ASP 76 HB2 0.28 -0.06 0.10 -0.04 2.71 2.98 2vabB1 ASP 76 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 2vabB1 THR 77 H -0.05 0.15 0.22 -0.55 8.28 8.05 2vabB1 THR 77 HA 0.25 0.22 0.93 -0.75 4.39 5.04 2vabB1 THR 77 HB 0.19 0.06 0.06 -0.04 4.32 4.58 2vabB1 THR 77 HG23 0.03 0.04 -0.22 -0.04 1.22 1.03 2vabB1 TYR 78 H 0.54 0.23 0.23 -0.55 8.29 8.73 2vabB1 TYR 78 HA 0.10 0.39 1.12 -0.75 4.56 5.41 2vabB1 TYR 78 HB2 0.31 -0.06 0.06 -0.04 3.06 3.33 2vabB1 TYR 78 HB3 -0.07 0.06 0.04 -0.04 2.98 2.96 2vabB1 TYR 78 HD2 0.19 0.04 -0.14 -0.04 7.15 7.21 2vabB1 TYR 78 HE2 0.19 -0.01 -0.14 -0.04 6.85 6.85 2vabB1 ALA 79 H 0.05 0.50 0.36 -0.55 8.40 8.77 2vabB1 ALA 79 HA -0.02 0.19 0.76 -0.75 4.34 4.51 2vabB1 ALA 79 HB3 -0.57 -0.01 -0.23 -0.04 1.41 0.57 2vabB1 CYS 80 H -0.10 0.62 0.28 -0.55 8.50 8.75 2vabB1 CYS 80 HA -0.07 0.28 1.06 -0.75 4.58 5.09 2vabB1 CYS 80 HB2 -0.06 -0.03 -0.07 -0.04 2.97 2.76 2vabB1 CYS 80 HB3 -0.04 -0.03 0.11 -0.04 2.97 2.96 2vabB1 ARG 81 H -0.07 0.61 0.23 -0.55 8.46 8.67 2vabB1 ARG 81 HA -0.07 0.35 1.07 -0.75 4.34 4.93 2vabB1 ARG 81 HB2 -0.08 -0.07 -0.13 -0.04 1.90 1.58 2vabB1 ARG 81 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 2vabB1 ARG 81 HG2 -0.04 -0.01 -0.38 -0.04 1.67 1.21 2vabB1 ARG 81 HG3 -0.04 0.06 -0.32 -0.04 1.67 1.32 2vabB1 ARG 81 HD2 -0.03 0.02 -0.18 -0.04 3.22 2.99 2vabB1 ARG 81 HD3 -0.04 -0.03 -0.17 -0.04 3.22 2.94 2vabB1 VAL 82 H -0.05 0.73 0.30 -0.55 8.24 8.67 2vabB1 VAL 82 HA -0.06 0.36 1.19 -0.75 4.13 4.87 2vabB1 VAL 82 HB -0.07 -0.02 0.04 -0.04 2.12 2.02 2vabB1 VAL 82 HG13 -0.15 -0.00 -0.22 -0.04 0.97 0.55 2vabB1 VAL 82 HG23 -0.09 -0.00 -0.27 -0.04 0.95 0.55 2vabB1 LYS 83 H -0.05 0.67 0.34 -0.55 8.42 8.83 2vabB1 LYS 83 HA -0.01 0.14 0.95 -0.75 4.32 4.64 2vabB1 LYS 83 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.90 2vabB1 LYS 83 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.75 2vabB1 LYS 83 HG2 -0.02 0.02 -0.15 -0.04 1.46 1.27 2vabB1 LYS 83 HG3 -0.03 0.01 -0.20 -0.04 1.46 1.20 2vabB1 LYS 83 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2vabB1 LYS 83 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.60 2vabB1 LYS 83 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.87 2vabB1 LYS 83 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.84 2vabB1 HIS 84 H 0.05 0.33 0.14 -0.55 8.41 8.38 2vabB1 HIS 84 HA -0.04 0.22 0.77 -0.75 4.63 4.83 2vabB1 HIS 84 HB2 -0.14 0.02 -0.21 -0.04 3.26 2.89 2vabB1 HIS 84 HB3 -0.05 -0.05 -0.01 -0.04 3.20 3.05 2vabB1 HIS 84 HD2 -0.06 0.29 0.15 -0.04 6.97 7.30 2vabB1 HIS 84 HE1 0.17 0.21 -0.09 -0.04 7.75 8.00 2vabB1 ASP 85 H -0.54 0.28 0.12 -0.55 8.40 7.71 2vabB1 ASP 85 HA -0.11 0.13 0.31 -0.75 4.63 4.21 2vabB1 ASP 85 HB2 -0.28 0.05 0.12 -0.04 2.71 2.56 2vabB1 ASP 85 HB3 -0.12 0.02 0.17 -0.04 2.70 2.73 2vabB1 SER 86 H 0.03 0.06 -0.78 -0.55 8.46 7.23 2vabB1 SER 86 HA 0.04 0.18 0.76 -0.75 4.49 4.72 2vabB1 SER 86 HB2 0.14 -0.03 0.00 -0.04 3.95 4.01 2vabB1 SER 86 HB3 0.23 0.06 -0.15 -0.04 3.93 4.04 2vabB1 MET 87 H 0.03 0.53 0.04 -0.55 8.47 8.52 2vabB1 MET 87 HA 0.03 0.12 0.91 -0.75 4.52 4.82 2vabB1 MET 87 HB2 0.03 -0.00 0.04 -0.04 2.15 2.17 2vabB1 MET 87 HB3 0.02 0.03 0.07 -0.04 2.03 2.11 2vabB1 MET 87 HG2 0.04 0.08 -0.13 -0.04 2.63 2.57 2vabB1 MET 87 HG3 0.09 -0.15 -0.30 -0.04 2.56 2.16 2vabB1 MET 87 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.05 2vabB1 ALA 88 H 0.01 0.12 0.13 -0.55 8.40 8.12 2vabB1 ALA 88 HA -0.00 0.09 0.41 -0.75 4.34 4.08 2vabB1 ALA 88 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 2vabB1 GLU 89 H 0.01 0.12 -0.05 -0.55 8.60 8.13 2vabB1 GLU 89 HA -0.00 0.21 0.78 -0.75 4.29 4.52 2vabB1 GLU 89 HB2 0.00 -0.05 -0.00 -0.04 2.09 2.00 2vabB1 GLU 89 HB3 0.00 0.07 0.05 -0.04 1.99 2.06 2vabB1 GLU 89 HG2 -0.00 0.09 -0.07 -0.04 2.34 2.32 2vabB1 GLU 89 HG3 0.00 -0.13 -0.43 -0.04 2.34 1.73 2vabB1 PRO 90 HA -0.01 0.17 0.56 -0.51 4.44 4.65 2vabB1 PRO 90 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 2vabB1 PRO 90 HB3 -0.02 0.03 -0.15 -0.04 2.02 1.84 2vabB1 PRO 90 HG2 -0.01 0.02 0.00 -0.04 2.03 2.00 2vabB1 PRO 90 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 2vabB1 PRO 90 HD2 -0.01 0.08 0.17 -0.04 3.68 3.87 2vabB1 PRO 90 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 2vabB1 LYS 91 H -0.02 0.50 0.36 -0.55 8.42 8.71 2vabB1 LYS 91 HA -0.00 0.13 0.85 -0.75 4.32 4.54 2vabB1 LYS 91 HB2 -0.00 0.04 0.09 -0.04 1.87 1.96 2vabB1 LYS 91 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.89 2vabB1 LYS 91 HG2 -0.01 -0.04 -0.26 -0.04 1.46 1.11 2vabB1 LYS 91 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 2vabB1 LYS 91 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 2vabB1 LYS 91 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 2vabB1 LYS 91 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2vabB1 LYS 91 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 2vabB1 THR 92 H -0.01 0.21 0.18 -0.55 8.28 8.11 2vabB1 THR 92 HA -0.09 0.28 1.01 -0.75 4.39 4.84 2vabB1 THR 92 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 2vabB1 THR 92 HG23 -0.37 -0.03 -0.30 -0.04 1.22 0.48 2vabB1 VAL 93 H -0.10 0.63 0.24 -0.55 8.24 8.47 2vabB1 VAL 93 HA 0.04 0.15 0.93 -0.75 4.13 4.50 2vabB1 VAL 93 HB 0.00 -0.05 0.12 -0.04 2.12 2.15 2vabB1 VAL 93 HG13 0.08 0.04 -0.05 -0.04 0.97 0.99 2vabB1 VAL 93 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 2vabB1 TYR 94 H 0.23 0.17 0.11 -0.55 8.29 8.25 2vabB1 TYR 94 HA 0.12 0.13 0.95 -0.75 4.56 5.01 2vabB1 TYR 94 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 2vabB1 TYR 94 HB3 0.08 0.10 0.00 -0.04 2.98 3.13 2vabB1 TYR 94 HD2 0.06 0.06 -0.05 -0.04 7.15 7.18 2vabB1 TYR 94 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 2vabB1 TRP 95 H 0.45 0.59 0.26 -0.55 7.97 8.73 2vabB1 TRP 95 HA 0.08 0.09 0.46 -0.75 4.62 4.50 2vabB1 TRP 95 HB2 0.04 0.01 -0.07 -0.04 3.23 3.17 2vabB1 TRP 95 HB3 0.17 -0.06 0.14 -0.04 3.23 3.44 2vabB1 TRP 95 HD1 0.07 0.14 -0.18 -0.04 7.22 7.21 2vabB1 TRP 95 HE1 0.10 0.00 -0.09 -0.04 10.20 10.18 2vabB1 TRP 95 HE3 0.30 -0.07 -0.02 -0.04 7.59 7.75 2vabB1 TRP 95 HZ2 0.17 0.07 -0.01 -0.04 7.44 7.64 2vabB1 TRP 95 HZ3 0.35 -0.00 -0.05 -0.04 7.13 7.39 2vabB1 TRP 95 HH2 0.18 -0.01 -0.04 -0.04 7.19 7.28 2vabB1 ASP 96 H 0.11 0.27 0.19 -0.55 8.40 8.42 2vabB1 ASP 96 HA -0.21 0.12 0.80 -0.75 4.63 4.60 2vabB1 ASP 96 HB2 0.01 0.12 0.09 -0.04 2.71 2.89 2vabB1 ASP 96 HB3 0.01 0.04 0.27 -0.04 2.70 2.98 2vabB1 ARG 97 H -0.66 0.27 0.07 -0.55 8.46 7.59 2vabB1 ARG 97 HA -0.58 0.14 0.50 -0.75 4.34 3.65 2vabB1 ARG 97 HB2 -0.46 0.03 0.14 -0.04 1.90 1.57 2vabB1 ARG 97 HB3 -1.69 0.00 0.05 -0.04 1.80 0.12 2vabB1 ARG 97 HG2 -0.41 0.03 0.04 -0.04 1.67 1.29 2vabB1 ARG 97 HG3 -0.27 0.01 -0.17 -0.04 1.67 1.20 2vabB1 ARG 97 HD2 -0.12 0.01 -0.05 -0.04 3.22 3.02 2vabB1 ARG 97 HD3 -0.13 0.02 -0.04 -0.04 3.22 3.03 2vabB1 ASP 98 H -0.19 0.02 -0.36 -0.55 8.40 7.33 2vabB1 ASP 98 HA -0.06 0.26 0.84 -0.75 4.63 4.91 2vabB1 ASP 98 HB2 -0.08 -0.02 0.00 -0.04 2.71 2.57 2vabB1 ASP 98 HB3 -0.05 0.04 0.11 -0.04 2.70 2.77 2vabB1 MET 99 H -0.05 0.25 -0.31 -0.55 8.47 7.81 2vabB1 MET 99 HA -0.00 0.08 0.22 -0.75 4.52 4.06 2vabB1 MET 99 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2vabB1 MET 99 HB3 0.06 0.07 0.10 -0.04 2.03 2.22 2vabB1 MET 99 HG2 0.03 0.01 0.06 -0.04 2.63 2.69 2vabB1 MET 99 HG3 0.03 -0.02 0.06 -0.04 2.56 2.58 2vabB1 MET 99 HE3 0.07 -0.01 0.10 -0.04 2.10 2.23