============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 -6.712 -0.204 7.060 -99.200 -91.000 TYR 42 0.840 2.438 2.163 5.788 -99.200 -91.000 TYR 45 0.840 1.149 -0.092 16.180 -99.200 -91.000 PHE 56 1.000 0.945 7.383 14.597 -99.200 -91.000 TYR 59 0.840 3.244 9.218 5.051 -99.200 -91.000 HIS 68 0.900 1.413 6.082 1.345 -99.200 -91.000 HIS 73 0.900 3.842 2.159 -2.648 -99.200 -91.000 TYR 74 0.840 -3.471 5.496 -0.951 -99.200 -91.000 TYR 77 0.840 -5.035 0.734 1.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y0hA1 GLY 1 HA2 0.00 0.02 0.18 -0.51 4.01 3.69 1y0hA1 GLY 1 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 1y0hA1 MET 2 H -0.00 0.14 0.13 -0.55 8.47 8.20 1y0hA1 MET 2 HA -0.00 0.13 0.42 -0.75 4.52 4.31 1y0hA1 MET 2 HB2 -0.00 0.03 0.14 -0.04 2.15 2.27 1y0hA1 MET 2 HB3 -0.00 0.02 0.02 -0.04 2.03 2.03 1y0hA1 MET 2 HG2 -0.01 0.03 0.01 -0.04 2.63 2.62 1y0hA1 MET 2 HG3 -0.01 -0.14 0.06 -0.04 2.56 2.44 1y0hA1 MET 2 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1y0hA1 THR 3 H 0.00 0.09 -0.18 -0.55 8.28 7.65 1y0hA1 THR 3 HA 0.01 0.06 0.70 -0.75 4.39 4.41 1y0hA1 THR 3 HB 0.01 0.05 0.13 -0.04 4.32 4.47 1y0hA1 THR 3 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 1y0hA1 SER 4 H 0.01 0.25 -0.39 -0.55 8.46 7.78 1y0hA1 SER 4 HA 0.01 0.10 0.53 -0.75 4.49 4.38 1y0hA1 SER 4 HB2 0.01 0.12 0.10 -0.04 3.95 4.14 1y0hA1 SER 4 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1y0hA1 PRO 5 HA 0.04 0.02 0.07 -0.51 4.44 4.06 1y0hA1 PRO 5 HB2 0.03 -0.07 -0.02 -0.04 2.28 2.18 1y0hA1 PRO 5 HB3 0.03 0.08 0.14 -0.04 2.02 2.21 1y0hA1 PRO 5 HG2 0.02 -0.04 0.10 -0.04 2.03 2.06 1y0hA1 PRO 5 HG3 0.02 0.11 0.17 -0.04 2.03 2.29 1y0hA1 PRO 5 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 1y0hA1 PRO 5 HD3 0.02 0.15 0.32 -0.04 3.65 4.10 1y0hA1 VAL 6 H 0.06 0.44 0.26 -0.55 8.24 8.46 1y0hA1 VAL 6 HA 0.03 0.26 0.93 -0.75 4.13 4.59 1y0hA1 VAL 6 HB 0.03 0.06 0.15 -0.04 2.12 2.32 1y0hA1 VAL 6 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 1y0hA1 VAL 6 HG23 0.09 -0.04 -0.19 -0.04 0.95 0.77 1y0hA1 ALA 7 H 0.00 0.61 0.38 -0.55 8.40 8.85 1y0hA1 ALA 7 HA -0.12 0.21 0.96 -0.75 4.34 4.64 1y0hA1 ALA 7 HB3 -0.24 -0.01 0.06 -0.04 1.41 1.17 1y0hA1 VAL 8 H -0.33 0.65 0.39 -0.55 8.24 8.41 1y0hA1 VAL 8 HA -0.03 0.31 1.05 -0.75 4.13 4.70 1y0hA1 VAL 8 HB 0.07 -0.08 0.02 -0.04 2.12 2.10 1y0hA1 VAL 8 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.75 1y0hA1 VAL 8 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 1y0hA1 ILE 9 H -0.00 0.60 0.34 -0.55 8.25 8.64 1y0hA1 ILE 9 HA 0.06 0.33 1.05 -0.75 4.18 4.87 1y0hA1 ILE 9 HB 0.06 -0.05 0.17 -0.04 1.89 2.03 1y0hA1 ILE 9 HG12 0.47 0.04 0.04 -0.04 1.49 2.00 1y0hA1 ILE 9 HG13 0.18 -0.06 -0.17 -0.04 1.21 1.11 1y0hA1 ILE 9 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 1y0hA1 ILE 9 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.93 1y0hA1 ALA 10 H 0.07 0.61 0.28 -0.55 8.40 8.81 1y0hA1 ALA 10 HA -0.10 0.31 1.00 -0.75 4.34 4.80 1y0hA1 ALA 10 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.29 1y0hA1 ARG 11 H -0.22 0.70 0.31 -0.55 8.46 8.71 1y0hA1 ARG 11 HA 0.02 0.24 1.06 -0.75 4.34 4.90 1y0hA1 ARG 11 HB2 -0.06 -0.04 0.14 -0.04 1.90 1.90 1y0hA1 ARG 11 HB3 0.00 -0.00 0.00 -0.04 1.80 1.76 1y0hA1 ARG 11 HG2 0.02 -0.00 -0.19 -0.04 1.67 1.45 1y0hA1 ARG 11 HG3 -0.02 0.09 -0.11 -0.04 1.67 1.59 1y0hA1 ARG 11 HD2 0.00 0.00 -0.08 -0.04 3.22 3.10 1y0hA1 ARG 11 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 1y0hA1 PHE 12 H 0.25 0.77 0.40 -0.55 8.34 9.21 1y0hA1 PHE 12 HA 0.05 0.13 0.91 -0.75 4.62 4.96 1y0hA1 PHE 12 HB2 0.05 -0.07 0.13 -0.04 3.15 3.23 1y0hA1 PHE 12 HB3 0.06 0.02 -0.05 -0.04 3.06 3.05 1y0hA1 PHE 12 HD2 0.08 0.12 -0.14 -0.04 7.28 7.30 1y0hA1 PHE 12 HE2 0.21 -0.01 -0.13 -0.04 7.38 7.41 1y0hA1 PHE 12 HZ 0.10 0.01 -0.14 -0.04 7.32 7.25 1y0hA1 MET 13 H 0.11 0.22 0.05 -0.55 8.47 8.30 1y0hA1 MET 13 HA 0.08 0.37 1.06 -0.75 4.52 5.29 1y0hA1 MET 13 HB2 0.04 -0.05 0.15 -0.04 2.15 2.25 1y0hA1 MET 13 HB3 0.04 0.06 0.10 -0.04 2.03 2.19 1y0hA1 MET 13 HG2 0.03 -0.02 -0.09 -0.04 2.63 2.51 1y0hA1 MET 13 HG3 0.05 0.08 -0.16 -0.04 2.56 2.48 1y0hA1 MET 13 HE3 0.00 -0.01 -0.12 -0.04 2.10 1.93 1y0hA1 PRO 14 HA 0.06 0.12 0.50 -0.51 4.44 4.62 1y0hA1 PRO 14 HB2 0.03 0.15 -0.16 -0.04 2.28 2.25 1y0hA1 PRO 14 HB3 0.05 -0.03 -0.03 -0.04 2.02 1.97 1y0hA1 PRO 14 HG2 0.04 0.05 -0.04 -0.04 2.03 2.05 1y0hA1 PRO 14 HG3 0.04 -0.02 -0.01 -0.04 2.03 2.00 1y0hA1 PRO 14 HD2 0.08 0.32 0.25 -0.04 3.68 4.28 1y0hA1 PRO 14 HD3 0.12 0.02 -0.18 -0.04 3.65 3.58 1y0hA1 ARG 15 H 0.03 0.53 0.30 -0.55 8.46 8.76 1y0hA1 ARG 15 HA 0.02 0.15 0.69 -0.75 4.34 4.45 1y0hA1 ARG 15 HB2 0.02 -0.07 0.06 -0.04 1.90 1.86 1y0hA1 ARG 15 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 1y0hA1 ARG 15 HG2 0.02 0.01 -0.06 -0.04 1.67 1.60 1y0hA1 ARG 15 HG3 0.02 0.13 -0.26 -0.04 1.67 1.52 1y0hA1 ARG 15 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1y0hA1 ARG 15 HD3 0.01 0.10 -0.07 -0.04 3.22 3.22 1y0hA1 PRO 16 HA 0.02 0.12 0.41 -0.51 4.44 4.47 1y0hA1 PRO 16 HB2 0.01 -0.02 0.09 -0.04 2.28 2.33 1y0hA1 PRO 16 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1y0hA1 PRO 16 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1y0hA1 PRO 16 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 1y0hA1 PRO 16 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 1y0hA1 PRO 16 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 1y0hA1 ASP 17 H 0.01 0.15 -0.18 -0.55 8.40 7.83 1y0hA1 ASP 17 HA 0.01 0.09 0.37 -0.75 4.63 4.35 1y0hA1 ASP 17 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1y0hA1 ASP 17 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 1y0hA1 ALA 18 H 0.01 0.41 -0.55 -0.55 8.40 7.73 1y0hA1 ALA 18 HA 0.01 0.12 0.76 -0.75 4.34 4.48 1y0hA1 ALA 18 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 1y0hA1 ARG 19 H 0.01 0.43 -0.21 -0.55 8.46 8.14 1y0hA1 ARG 19 HA 0.01 0.05 0.27 -0.75 4.34 3.92 1y0hA1 ARG 19 HB2 0.02 0.15 0.12 -0.04 1.90 2.14 1y0hA1 ARG 19 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 1y0hA1 ARG 19 HG2 0.01 -0.09 -0.09 -0.04 1.67 1.46 1y0hA1 ARG 19 HG3 0.02 0.04 -0.00 -0.04 1.67 1.69 1y0hA1 ARG 19 HD2 0.02 0.06 0.01 -0.04 3.22 3.27 1y0hA1 ARG 19 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1y0hA1 SER 20 H 0.00 0.20 -0.08 -0.55 8.46 8.03 1y0hA1 SER 20 HA -0.00 0.07 0.47 -0.75 4.49 4.27 1y0hA1 SER 20 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 1y0hA1 SER 20 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 1y0hA1 ALA 21 H 0.00 0.14 -0.34 -0.55 8.40 7.66 1y0hA1 ALA 21 HA -0.00 0.03 0.46 -0.75 4.34 4.08 1y0hA1 ALA 21 HB3 0.00 0.05 0.09 -0.04 1.41 1.50 1y0hA1 LEU 22 H -0.00 0.60 -0.07 -0.55 8.37 8.35 1y0hA1 LEU 22 HA -0.02 0.03 0.42 -0.75 4.35 4.02 1y0hA1 LEU 22 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1y0hA1 LEU 22 HB3 -0.01 0.12 0.15 -0.04 1.64 1.86 1y0hA1 LEU 22 HG -0.16 -0.04 -0.25 -0.04 1.64 1.15 1y0hA1 LEU 22 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1y0hA1 LEU 22 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1y0hA1 ARG 23 H -0.02 0.62 -0.07 -0.55 8.46 8.44 1y0hA1 ARG 23 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 1y0hA1 ARG 23 HB2 -0.02 0.02 0.10 -0.04 1.90 1.95 1y0hA1 ARG 23 HB3 -0.01 0.10 0.17 -0.04 1.80 2.02 1y0hA1 ARG 23 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.58 1y0hA1 ARG 23 HG3 -0.02 -0.01 -0.24 -0.04 1.67 1.37 1y0hA1 ARG 23 HD2 -0.04 -0.05 0.07 -0.04 3.22 3.15 1y0hA1 ARG 23 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 1y0hA1 ALA 24 H -0.01 0.51 -0.23 -0.55 8.40 8.12 1y0hA1 ALA 24 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1y0hA1 ALA 24 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1y0hA1 LEU 25 H -0.01 0.53 -0.16 -0.55 8.37 8.19 1y0hA1 LEU 25 HA 0.03 0.01 0.43 -0.75 4.35 4.07 1y0hA1 LEU 25 HB2 0.01 0.07 0.10 -0.04 1.64 1.79 1y0hA1 LEU 25 HB3 0.01 0.08 0.14 -0.04 1.64 1.83 1y0hA1 LEU 25 HG 0.18 -0.04 -0.13 -0.04 1.64 1.61 1y0hA1 LEU 25 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 1y0hA1 LEU 25 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1y0hA1 LEU 26 H -0.06 0.66 -0.07 -0.55 8.37 8.36 1y0hA1 LEU 26 HA -0.04 0.03 0.46 -0.75 4.35 4.05 1y0hA1 LEU 26 HB2 -0.13 0.08 0.08 -0.04 1.64 1.64 1y0hA1 LEU 26 HB3 -0.15 -0.07 -0.02 -0.04 1.64 1.37 1y0hA1 LEU 26 HG -0.28 0.19 0.01 -0.04 1.64 1.52 1y0hA1 LEU 26 HD13 -0.74 -0.02 -0.12 -0.04 0.93 0.00 1y0hA1 LEU 26 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.31 1y0hA1 ASP 27 H -0.02 0.73 -0.08 -0.55 8.40 8.49 1y0hA1 ASP 27 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 1y0hA1 ASP 27 HB2 -0.00 0.14 0.18 -0.04 2.71 2.98 1y0hA1 ASP 27 HB3 -0.00 -0.07 -0.01 -0.04 2.70 2.57 1y0hA1 ALA 28 H 0.02 0.47 -0.35 -0.55 8.40 8.00 1y0hA1 ALA 28 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 1y0hA1 ALA 28 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1y0hA1 MET 29 H 0.06 0.45 -0.53 -0.55 8.47 7.89 1y0hA1 MET 29 HA 0.06 0.02 0.55 -0.75 4.52 4.40 1y0hA1 MET 29 HB2 0.17 0.27 0.09 -0.04 2.15 2.64 1y0hA1 MET 29 HB3 0.15 -0.10 -0.03 -0.04 2.03 2.00 1y0hA1 MET 29 HG2 0.06 0.17 -0.01 -0.04 2.63 2.81 1y0hA1 MET 29 HG3 -0.12 -0.05 -0.03 -0.04 2.56 2.32 1y0hA1 MET 29 HE3 0.10 -0.02 -0.10 -0.04 2.10 2.04 1y0hA1 ILE 30 H 0.06 0.48 -0.20 -0.55 8.25 8.03 1y0hA1 ILE 30 HA 0.14 0.02 0.21 -0.75 4.18 3.80 1y0hA1 ILE 30 HB 0.04 0.09 0.20 -0.04 1.89 2.18 1y0hA1 ILE 30 HG12 0.25 -0.04 -0.04 -0.04 1.49 1.61 1y0hA1 ILE 30 HG13 0.13 0.19 0.08 -0.04 1.21 1.57 1y0hA1 ILE 30 HG23 0.07 0.01 -0.05 -0.04 0.93 0.91 1y0hA1 ILE 30 HD13 0.01 -0.02 0.02 -0.04 0.88 0.84 1y0hA1 THR 31 H -0.03 0.19 -0.02 -0.55 8.28 7.87 1y0hA1 THR 31 HA -0.04 0.06 0.46 -0.75 4.39 4.12 1y0hA1 THR 31 HB -0.05 0.05 0.11 -0.04 4.32 4.40 1y0hA1 THR 31 HG23 -0.05 -0.00 -0.12 -0.04 1.22 1.01 1y0hA1 PRO 32 HA -0.20 0.06 0.42 -0.51 4.44 4.20 1y0hA1 PRO 32 HB2 -1.45 -0.03 -0.03 -0.04 2.28 0.72 1y0hA1 PRO 32 HB3 -0.36 -0.01 0.09 -0.04 2.02 1.69 1y0hA1 PRO 32 HG2 -0.31 0.08 0.06 -0.04 2.03 1.83 1y0hA1 PRO 32 HG3 -0.19 0.06 0.10 -0.04 2.03 1.96 1y0hA1 PRO 32 HD2 -0.10 0.01 -0.37 -0.04 3.68 3.17 1y0hA1 PRO 32 HD3 -0.11 0.07 0.07 -0.04 3.65 3.64 1y0hA1 THR 33 H -0.26 0.55 -0.25 -0.55 8.28 7.77 1y0hA1 THR 33 HA 0.02 -0.02 0.51 -0.75 4.39 4.15 1y0hA1 THR 33 HB -0.94 0.08 0.08 -0.04 4.32 3.51 1y0hA1 THR 33 HG23 -0.62 -0.03 -0.08 -0.04 1.22 0.45 1y0hA1 ARG 34 H -0.15 0.67 0.04 -0.55 8.46 8.47 1y0hA1 ARG 34 HA -0.06 0.01 0.36 -0.75 4.34 3.89 1y0hA1 ARG 34 HB2 -0.04 0.07 0.14 -0.04 1.90 2.04 1y0hA1 ARG 34 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1y0hA1 ARG 34 HG2 0.03 -0.10 0.03 -0.04 1.67 1.58 1y0hA1 ARG 34 HG3 0.03 0.07 0.12 -0.04 1.67 1.86 1y0hA1 ARG 34 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1y0hA1 ARG 34 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 1y0hA1 ALA 35 H -0.08 0.27 -0.52 -0.55 8.40 7.53 1y0hA1 ALA 35 HA -0.03 0.06 0.46 -0.75 4.34 4.08 1y0hA1 ALA 35 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.37 1y0hA1 GLU 36 H -0.01 0.38 -0.31 -0.55 8.60 8.10 1y0hA1 GLU 36 HA 0.04 -0.06 0.53 -0.75 4.29 4.05 1y0hA1 GLU 36 HB2 0.07 0.19 0.16 -0.04 2.09 2.46 1y0hA1 GLU 36 HB3 0.09 -0.23 0.03 -0.04 1.99 1.84 1y0hA1 GLU 36 HG2 0.16 -0.09 0.06 -0.04 2.34 2.43 1y0hA1 GLU 36 HG3 0.11 0.29 0.22 -0.04 2.34 2.92 1y0hA1 ASP 37 H 0.03 0.09 0.22 -0.55 8.40 8.19 1y0hA1 ASP 37 HA 0.01 0.15 0.39 -0.75 4.63 4.42 1y0hA1 ASP 37 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 1y0hA1 ASP 37 HB3 0.02 -0.09 0.10 -0.04 2.70 2.70 1y0hA1 GLY 38 H 0.06 0.00 -0.32 -0.55 8.43 7.62 1y0hA1 GLY 38 HA2 0.05 0.15 0.48 -0.51 4.01 4.17 1y0hA1 GLY 38 HA3 0.08 -0.11 0.28 -0.51 4.01 3.75 1y0hA1 CYS 39 H 0.04 0.59 -0.36 -0.55 8.50 8.22 1y0hA1 CYS 39 HA -0.11 0.01 0.90 -0.75 4.58 4.62 1y0hA1 CYS 39 HB2 0.04 -0.14 0.05 -0.04 2.97 2.88 1y0hA1 CYS 39 HB3 -0.04 0.27 0.15 -0.04 2.97 3.31 1y0hA1 ARG 40 H -0.17 0.32 0.33 -0.55 8.46 8.39 1y0hA1 ARG 40 HA -0.03 0.13 0.68 -0.75 4.34 4.36 1y0hA1 ARG 40 HB2 -0.03 -0.03 -0.05 -0.04 1.90 1.76 1y0hA1 ARG 40 HB3 -0.08 -0.04 -0.11 -0.04 1.80 1.53 1y0hA1 ARG 40 HG2 -0.01 -0.02 -0.37 -0.04 1.67 1.23 1y0hA1 ARG 40 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1y0hA1 ARG 40 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1y0hA1 ARG 40 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 1y0hA1 SER 41 H -0.18 0.39 0.30 -0.55 8.46 8.42 1y0hA1 SER 41 HA -0.01 0.18 0.40 -0.75 4.49 4.30 1y0hA1 SER 41 HB2 0.04 -0.05 0.06 -0.04 3.95 3.97 1y0hA1 SER 41 HB3 0.02 0.16 -0.07 -0.04 3.93 3.99 1y0hA1 TYR 42 H 0.07 0.24 0.00 -0.55 8.29 8.05 1y0hA1 TYR 42 HA -0.08 0.13 0.71 -0.75 4.56 4.57 1y0hA1 TYR 42 HB2 -0.14 0.07 -0.30 -0.04 3.06 2.64 1y0hA1 TYR 42 HB3 -0.06 0.01 0.10 -0.04 2.98 2.99 1y0hA1 TYR 42 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.97 1y0hA1 TYR 42 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 1y0hA1 ASP 43 H -0.07 0.65 0.31 -0.55 8.40 8.74 1y0hA1 ASP 43 HA -0.11 0.16 0.99 -0.75 4.63 4.92 1y0hA1 ASP 43 HB2 0.14 -0.01 0.09 -0.04 2.71 2.90 1y0hA1 ASP 43 HB3 -0.29 0.04 -0.00 -0.04 2.70 2.41 1y0hA1 LEU 44 H -0.26 0.19 0.22 -0.55 8.37 7.97 1y0hA1 LEU 44 HA -0.09 0.25 1.01 -0.75 4.35 4.76 1y0hA1 LEU 44 HB2 -0.11 -0.00 -0.03 -0.04 1.64 1.45 1y0hA1 LEU 44 HB3 -0.13 -0.02 0.13 -0.04 1.64 1.57 1y0hA1 LEU 44 HG -0.06 0.02 -0.27 -0.04 1.64 1.29 1y0hA1 LEU 44 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.81 1y0hA1 LEU 44 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1y0hA1 TYR 45 H 0.14 0.72 0.44 -0.55 8.29 9.05 1y0hA1 TYR 45 HA 0.00 0.16 0.90 -0.75 4.56 4.87 1y0hA1 TYR 45 HB2 0.02 -0.04 -0.03 -0.04 3.06 2.97 1y0hA1 TYR 45 HB3 0.01 0.05 0.05 -0.04 2.98 3.05 1y0hA1 TYR 45 HD2 0.01 0.08 -0.07 -0.04 7.15 7.13 1y0hA1 TYR 45 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1y0hA1 GLU 46 H 0.13 0.19 0.19 -0.55 8.60 8.56 1y0hA1 GLU 46 HA 0.09 0.22 0.94 -0.75 4.29 4.79 1y0hA1 GLU 46 HB2 0.05 0.08 0.14 -0.04 2.09 2.32 1y0hA1 GLU 46 HB3 0.04 -0.02 0.09 -0.04 1.99 2.07 1y0hA1 GLU 46 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 1y0hA1 GLU 46 HG3 0.05 0.03 -0.12 -0.04 2.34 2.26 1y0hA1 SER 47 H 0.06 0.66 0.21 -0.55 8.46 8.85 1y0hA1 SER 47 HA 0.03 0.11 0.47 -0.75 4.49 4.34 1y0hA1 SER 47 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 1y0hA1 SER 47 HB3 0.04 0.11 0.05 -0.04 3.93 4.09 1y0hA1 ALA 48 H 0.01 0.16 0.18 -0.55 8.40 8.20 1y0hA1 ALA 48 HA 0.02 0.14 0.30 -0.75 4.34 4.05 1y0hA1 ALA 48 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1y0hA1 ASP 49 H 0.01 -0.03 -0.29 -0.55 8.40 7.54 1y0hA1 ASP 49 HA 0.01 0.22 0.66 -0.75 4.63 4.77 1y0hA1 ASP 49 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1y0hA1 ASP 49 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1y0hA1 GLY 50 H 0.02 0.49 -0.40 -0.55 8.43 7.99 1y0hA1 GLY 50 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 1y0hA1 GLY 50 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 1y0hA1 GLY 51 H 0.03 -0.05 -0.47 -0.55 8.43 7.39 1y0hA1 GLY 51 HA2 0.03 0.14 0.36 -0.51 4.01 4.03 1y0hA1 GLY 51 HA3 0.03 -0.01 0.23 -0.51 4.01 3.74 1y0hA1 GLU 52 H 0.05 -0.06 -0.09 -0.55 8.60 7.95 1y0hA1 GLU 52 HA 0.09 0.46 1.18 -0.75 4.29 5.27 1y0hA1 GLU 52 HB2 0.06 -0.20 -0.04 -0.04 2.09 1.87 1y0hA1 GLU 52 HB3 0.09 0.12 -0.05 -0.04 1.99 2.11 1y0hA1 GLU 52 HG2 0.05 0.10 -0.20 -0.04 2.34 2.25 1y0hA1 GLU 52 HG3 0.04 -0.12 -0.29 -0.04 2.34 1.93 1y0hA1 LEU 53 H 0.17 0.56 0.37 -0.55 8.37 8.93 1y0hA1 LEU 53 HA 0.11 0.21 1.04 -0.75 4.35 4.96 1y0hA1 LEU 53 HB2 0.10 -0.05 0.12 -0.04 1.64 1.76 1y0hA1 LEU 53 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 1y0hA1 LEU 53 HG 0.05 0.01 -0.06 -0.04 1.64 1.60 1y0hA1 LEU 53 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 1y0hA1 LEU 53 HD23 0.04 0.03 -0.02 -0.04 0.89 0.89 1y0hA1 VAL 54 H 0.17 0.72 0.28 -0.55 8.24 8.86 1y0hA1 VAL 54 HA 0.24 0.33 1.14 -0.75 4.13 5.09 1y0hA1 VAL 54 HB 0.16 -0.07 -0.06 -0.04 2.12 2.12 1y0hA1 VAL 54 HG13 0.11 0.00 -0.23 -0.04 0.97 0.82 1y0hA1 VAL 54 HG23 0.08 -0.03 -0.34 -0.04 0.95 0.63 1y0hA1 LEU 55 H 0.26 0.66 0.36 -0.55 8.37 9.10 1y0hA1 LEU 55 HA 0.06 0.32 1.07 -0.75 4.35 5.04 1y0hA1 LEU 55 HB2 0.16 -0.05 0.14 -0.04 1.64 1.86 1y0hA1 LEU 55 HB3 -0.20 0.01 -0.09 -0.04 1.64 1.32 1y0hA1 LEU 55 HG 0.02 -0.05 -0.14 -0.04 1.64 1.43 1y0hA1 LEU 55 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 1y0hA1 LEU 55 HD23 -0.51 0.03 -0.20 -0.04 0.89 0.16 1y0hA1 PHE 56 H 0.24 0.61 0.30 -0.55 8.34 8.94 1y0hA1 PHE 56 HA 0.02 0.28 1.00 -0.75 4.62 5.18 1y0hA1 PHE 56 HB2 0.06 -0.03 0.03 -0.04 3.15 3.17 1y0hA1 PHE 56 HB3 0.15 -0.04 0.11 -0.04 3.06 3.24 1y0hA1 PHE 56 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 1y0hA1 PHE 56 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.20 1y0hA1 PHE 56 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.16 1y0hA1 GLU 57 H -0.56 0.67 0.34 -0.55 8.60 8.50 1y0hA1 GLU 57 HA -0.19 0.24 0.96 -0.75 4.29 4.55 1y0hA1 GLU 57 HB2 0.03 -0.09 0.06 -0.04 2.09 2.04 1y0hA1 GLU 57 HB3 -0.06 0.08 0.04 -0.04 1.99 2.01 1y0hA1 GLU 57 HG2 -0.26 0.02 -0.22 -0.04 2.34 1.84 1y0hA1 GLU 57 HG3 -0.10 -0.01 -0.32 -0.04 2.34 1.87 1y0hA1 ARG 58 H -0.37 0.74 0.38 -0.55 8.46 8.65 1y0hA1 ARG 58 HA -0.22 0.24 1.12 -0.75 4.34 4.72 1y0hA1 ARG 58 HB2 -0.11 -0.12 0.14 -0.04 1.90 1.77 1y0hA1 ARG 58 HB3 -0.08 0.08 0.00 -0.04 1.80 1.77 1y0hA1 ARG 58 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.61 1y0hA1 ARG 58 HG3 -0.04 -0.07 -0.34 -0.04 1.67 1.19 1y0hA1 ARG 58 HD2 0.08 -0.01 -0.12 -0.04 3.22 3.13 1y0hA1 ARG 58 HD3 0.05 0.05 -0.09 -0.04 3.22 3.20 1y0hA1 TYR 59 H 0.01 0.82 0.41 -0.55 8.29 8.97 1y0hA1 TYR 59 HA -0.03 0.20 1.12 -0.75 4.56 5.10 1y0hA1 TYR 59 HB2 -0.04 0.01 0.04 -0.04 3.06 3.04 1y0hA1 TYR 59 HB3 -0.03 -0.07 0.06 -0.04 2.98 2.90 1y0hA1 TYR 59 HD2 -0.06 0.04 -0.26 -0.04 7.15 6.82 1y0hA1 TYR 59 HE2 -0.19 0.01 -0.13 -0.04 6.85 6.50 1y0hA1 ARG 60 H 0.10 0.74 0.37 -0.55 8.46 9.12 1y0hA1 ARG 60 HA 0.03 0.08 0.44 -0.75 4.34 4.14 1y0hA1 ARG 60 HB2 0.04 -0.08 0.12 -0.04 1.90 1.94 1y0hA1 ARG 60 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 1y0hA1 ARG 60 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.55 1y0hA1 ARG 60 HG3 0.03 0.11 -0.10 -0.04 1.67 1.67 1y0hA1 ARG 60 HD2 0.02 0.15 0.04 -0.04 3.22 3.38 1y0hA1 ARG 60 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 1y0hA1 SER 61 H 0.09 0.12 -0.17 -0.55 8.46 7.95 1y0hA1 SER 61 HA 0.03 0.42 -0.04 -0.75 4.49 4.15 1y0hA1 SER 61 HB2 0.01 0.13 0.18 -0.04 3.95 4.23 1y0hA1 SER 61 HB3 0.02 0.22 -0.24 -0.04 3.93 3.89 1y0hA1 ARG 62 H 0.01 0.47 0.08 -0.55 8.46 8.46 1y0hA1 ARG 62 HA -0.02 0.05 0.58 -0.75 4.34 4.19 1y0hA1 ARG 62 HB2 -0.01 0.14 0.11 -0.04 1.90 2.10 1y0hA1 ARG 62 HB3 -0.01 0.03 0.21 -0.04 1.80 1.98 1y0hA1 ARG 62 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.59 1y0hA1 ARG 62 HG3 -0.03 -0.06 -0.22 -0.04 1.67 1.32 1y0hA1 ARG 62 HD2 -0.05 -0.07 0.11 -0.04 3.22 3.17 1y0hA1 ARG 62 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.21 1y0hA1 ILE 63 H -0.01 0.44 -0.01 -0.55 8.25 8.12 1y0hA1 ILE 63 HA -0.03 0.07 0.43 -0.75 4.18 3.89 1y0hA1 ILE 63 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1y0hA1 ILE 63 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 1y0hA1 ILE 63 HG13 -0.01 0.00 0.06 -0.04 1.21 1.22 1y0hA1 ILE 63 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1y0hA1 ILE 63 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 1y0hA1 ALA 64 H -0.01 0.15 -0.37 -0.55 8.40 7.62 1y0hA1 ALA 64 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1y0hA1 ALA 64 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 1y0hA1 LEU 65 H -0.14 0.36 -0.23 -0.55 8.37 7.81 1y0hA1 LEU 65 HA -0.82 0.03 0.47 -0.75 4.35 3.28 1y0hA1 LEU 65 HB2 -0.34 -0.00 0.05 -0.04 1.64 1.31 1y0hA1 LEU 65 HB3 -0.17 0.18 0.15 -0.04 1.64 1.76 1y0hA1 LEU 65 HG -0.19 0.00 -0.25 -0.04 1.64 1.16 1y0hA1 LEU 65 HD13 -0.36 -0.02 -0.04 -0.04 0.93 0.47 1y0hA1 LEU 65 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 1y0hA1 ASP 66 H -0.12 0.51 -0.16 -0.55 8.40 8.09 1y0hA1 ASP 66 HA -0.14 0.03 0.45 -0.75 4.63 4.22 1y0hA1 ASP 66 HB2 -0.07 0.12 0.17 -0.04 2.71 2.89 1y0hA1 ASP 66 HB3 -0.07 -0.03 0.01 -0.04 2.70 2.57 1y0hA1 GLU 67 H -0.08 0.50 -0.15 -0.55 8.60 8.32 1y0hA1 GLU 67 HA -0.06 0.03 0.39 -0.75 4.29 3.89 1y0hA1 HIS 68 H -0.09 0.45 -0.27 -0.55 8.41 7.95 1y0hA1 HIS 68 HA -0.12 -0.02 0.40 -0.75 4.63 4.13 1y0hA1 HIS 68 HB2 -0.20 0.01 0.10 -0.04 3.26 3.14 1y0hA1 HIS 68 HB3 -0.45 0.17 0.19 -0.04 3.20 3.06 1y0hA1 HIS 68 HD2 -0.20 0.02 -0.11 -0.04 6.97 6.63 1y0hA1 HIS 68 HE1 0.04 0.00 -0.05 -0.04 7.75 7.70 1y0hA1 ARG 69 H -0.32 0.52 -0.20 -0.55 8.46 7.91 1y0hA1 ARG 69 HA -1.52 -0.00 0.39 -0.75 4.34 2.46 1y0hA1 ARG 69 HB2 -0.29 0.11 0.11 -0.04 1.90 1.78 1y0hA1 ARG 69 HB3 -0.39 -0.05 0.06 -0.04 1.80 1.39 1y0hA1 ARG 69 HG2 -0.77 -0.05 -0.01 -0.04 1.67 0.80 1y0hA1 ARG 69 HG3 -0.41 0.06 0.01 -0.04 1.67 1.29 1y0hA1 ARG 69 HD2 -0.18 0.01 -0.13 -0.04 3.22 2.88 1y0hA1 ARG 69 HD3 -0.15 -0.02 -0.04 -0.04 3.22 2.96 1y0hA1 GLY 70 H -0.20 0.33 -0.59 -0.55 8.43 7.42 1y0hA1 GLY 70 HA2 -0.06 0.11 0.78 -0.51 4.01 4.33 1y0hA1 GLY 70 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.69 1y0hA1 SER 71 H -0.22 0.38 -0.18 -0.55 8.46 7.89 1y0hA1 SER 71 HA -0.08 0.13 0.41 -0.75 4.49 4.19 1y0hA1 SER 71 HB2 -0.33 -0.06 0.14 -0.04 3.95 3.66 1y0hA1 SER 71 HB3 -0.19 0.15 0.18 -0.04 3.93 4.02 1y0hA1 PRO 72 HA 0.01 0.11 0.44 -0.51 4.44 4.49 1y0hA1 PRO 72 HB2 0.11 0.02 0.04 -0.04 2.28 2.41 1y0hA1 PRO 72 HB3 0.04 0.05 0.09 -0.04 2.02 2.17 1y0hA1 PRO 72 HG2 0.06 0.05 0.10 -0.04 2.03 2.20 1y0hA1 PRO 72 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1y0hA1 PRO 72 HD2 0.10 0.07 0.22 -0.04 3.68 4.03 1y0hA1 PRO 72 HD3 0.00 0.20 0.25 -0.04 3.65 4.06 1y0hA1 HIS 73 H 0.04 0.14 -0.13 -0.55 8.41 7.92 1y0hA1 HIS 73 HA 0.04 0.11 0.47 -0.75 4.63 4.49 1y0hA1 HIS 73 HB2 0.03 0.07 0.00 -0.04 3.26 3.32 1y0hA1 HIS 73 HB3 0.02 0.04 0.07 -0.04 3.20 3.29 1y0hA1 HIS 73 HD2 0.05 0.05 -0.06 -0.04 6.97 6.97 1y0hA1 HIS 73 HE1 0.03 0.03 -0.00 -0.04 7.75 7.76 1y0hA1 TYR 74 H -0.38 0.12 -0.26 -0.55 8.29 7.22 1y0hA1 TYR 74 HA -0.01 0.02 0.37 -0.75 4.56 4.19 1y0hA1 TYR 74 HB2 -0.61 0.03 0.09 -0.04 3.06 2.53 1y0hA1 TYR 74 HB3 -0.30 0.13 0.06 -0.04 2.98 2.83 1y0hA1 TYR 74 HD2 -0.17 0.05 -0.16 -0.04 7.15 6.83 1y0hA1 TYR 74 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.84 1y0hA1 LEU 75 H 0.04 0.58 -0.20 -0.55 8.37 8.24 1y0hA1 LEU 75 HA 0.02 0.03 0.33 -0.75 4.35 3.97 1y0hA1 LEU 75 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1y0hA1 LEU 75 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1y0hA1 LEU 75 HG 0.06 0.17 -0.19 -0.04 1.64 1.65 1y0hA1 LEU 75 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1y0hA1 LEU 75 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 1y0hA1 ASN 76 H 0.03 0.46 -0.26 -0.55 8.53 8.22 1y0hA1 ASN 76 HA -0.00 0.02 0.46 -0.75 4.76 4.49 1y0hA1 ASN 76 HB2 0.04 0.02 0.11 -0.04 2.88 3.00 1y0hA1 ASN 76 HB3 0.07 0.11 0.14 -0.04 2.79 3.07 1y0hA1 ASN 76 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.89 1y0hA1 ASN 76 HD22 0.07 0.05 -0.09 -0.04 7.74 7.72 1y0hA1 TYR 77 H 0.11 0.51 -0.16 -0.55 8.29 8.21 1y0hA1 TYR 77 HA -0.05 0.00 0.41 -0.75 4.56 4.17 1y0hA1 TYR 77 HB2 -0.02 0.01 0.05 -0.04 3.06 3.06 1y0hA1 TYR 77 HB3 -0.12 0.17 0.20 -0.04 2.98 3.20 1y0hA1 TYR 77 HD2 -0.40 0.10 -0.03 -0.04 7.15 6.78 1y0hA1 TYR 77 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.62 1y0hA1 ARG 78 H -0.24 0.68 -0.10 -0.55 8.46 8.25 1y0hA1 ARG 78 HA -0.76 -0.06 0.33 -0.75 4.34 3.10 1y0hA1 ARG 78 HB2 -0.48 0.09 0.09 -0.04 1.90 1.56 1y0hA1 ARG 78 HB3 -0.17 0.09 0.06 -0.04 1.80 1.74 1y0hA1 ARG 78 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1y0hA1 ARG 78 HG3 -0.14 -0.05 0.03 -0.04 1.67 1.47 1y0hA1 ARG 78 HD2 -0.26 -0.06 0.04 -0.04 3.22 2.90 1y0hA1 ARG 78 HD3 -0.11 0.04 -0.00 -0.04 3.22 3.11 1y0hA1 ALA 79 H -0.14 0.43 -0.39 -0.55 8.40 7.74 1y0hA1 ALA 79 HA -0.09 0.01 0.42 -0.75 4.34 3.94 1y0hA1 ALA 79 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1y0hA1 GLN 80 H -0.19 0.39 -0.41 -0.55 8.47 7.71 1y0hA1 GLN 80 HA -0.06 0.19 0.90 -0.75 4.36 4.64 1y0hA1 GLN 80 HB2 -0.06 0.07 -0.02 -0.04 2.15 2.10 1y0hA1 GLN 80 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.86 1y0hA1 GLN 80 HG2 -0.03 -0.03 -0.14 -0.04 2.40 2.16 1y0hA1 GLN 80 HG3 -0.05 0.25 -0.06 -0.04 2.39 2.49 1y0hA1 GLN 80 HE21 0.02 -0.07 -0.09 -0.04 6.97 6.78 1y0hA1 GLN 80 HE22 0.00 0.24 -0.15 -0.04 7.69 7.74 1y0hA1 VAL 81 H -0.28 0.38 0.08 -0.55 8.24 7.88 1y0hA1 VAL 81 HA -0.05 0.07 0.30 -0.75 4.13 3.69 1y0hA1 VAL 81 HB -0.44 0.10 0.06 -0.04 2.12 1.80 1y0hA1 VAL 81 HG13 -0.36 0.02 0.03 -0.04 0.97 0.63 1y0hA1 VAL 81 HG23 0.26 -0.02 -0.09 -0.04 0.95 1.06 1y0hA1 GLY 82 H -0.09 0.23 -0.13 -0.55 8.43 7.89 1y0hA1 GLY 82 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 1y0hA1 GLY 82 HA3 -0.03 0.08 0.26 -0.51 4.01 3.80 1y0hA1 GLU 83 H -0.03 0.20 -0.44 -0.55 8.60 7.78 1y0hA1 GLU 83 HA -0.01 0.07 0.34 -0.75 4.29 3.94 1y0hA1 GLU 83 HB2 -0.02 0.19 0.02 -0.04 2.09 2.24 1y0hA1 GLU 83 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 1y0hA1 GLU 83 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1y0hA1 GLU 83 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 1y0hA1 LEU 84 H 0.01 0.50 -0.40 -0.55 8.37 7.93 1y0hA1 LEU 84 HA 0.01 0.11 0.81 -0.75 4.35 4.52 1y0hA1 LEU 84 HB2 0.03 0.12 0.05 -0.04 1.64 1.80 1y0hA1 LEU 84 HB3 0.02 -0.10 0.13 -0.04 1.64 1.65 1y0hA1 LEU 84 HG -0.00 0.15 -0.05 -0.04 1.64 1.69 1y0hA1 LEU 84 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 1y0hA1 LEU 84 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1y0hA1 LEU 85 H 0.03 0.46 -0.13 -0.55 8.37 8.18 1y0hA1 LEU 85 HA 0.05 0.05 0.75 -0.75 4.35 4.45 1y0hA1 LEU 85 HB2 0.04 0.09 0.01 -0.04 1.64 1.74 1y0hA1 LEU 85 HB3 0.07 -0.01 0.10 -0.04 1.64 1.76 1y0hA1 LEU 85 HG 0.08 0.18 -0.08 -0.04 1.64 1.77 1y0hA1 LEU 85 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.91 1y0hA1 LEU 85 HD23 0.17 -0.05 -0.31 -0.04 0.89 0.66 1y0hA1 THR 86 H 0.04 0.70 0.30 -0.55 8.28 8.77 1y0hA1 THR 86 HA 0.02 0.10 0.69 -0.75 4.39 4.44 1y0hA1 THR 86 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 1y0hA1 THR 86 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1y0hA1 ARG 87 H 0.03 0.23 -0.04 -0.55 8.46 8.12 1y0hA1 ARG 87 HA 0.01 0.11 0.48 -0.75 4.34 4.19 1y0hA1 ARG 87 HB2 0.00 0.04 0.06 -0.04 1.90 1.97 1y0hA1 ARG 87 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 1y0hA1 ARG 87 HG2 0.02 -0.14 -0.10 -0.04 1.67 1.41 1y0hA1 ARG 87 HG3 0.01 0.13 -0.18 -0.04 1.67 1.59 1y0hA1 ARG 87 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1y0hA1 ARG 87 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 1y0hA1 PRO 88 HA 0.00 0.01 0.42 -0.51 4.44 4.36 1y0hA1 PRO 88 HB2 -0.01 0.17 -0.03 -0.04 2.28 2.36 1y0hA1 PRO 88 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1y0hA1 PRO 88 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 1y0hA1 PRO 88 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1y0hA1 PRO 88 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 1y0hA1 PRO 88 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 1y0hA1 VAL 89 H -0.01 0.04 0.15 -0.55 8.24 7.86 1y0hA1 VAL 89 HA -0.19 0.16 0.52 -0.75 4.13 3.86 1y0hA1 VAL 89 HB -0.05 -0.03 0.05 -0.04 2.12 2.04 1y0hA1 VAL 89 HG13 -0.62 0.01 -0.23 -0.04 0.97 0.09 1y0hA1 VAL 89 HG23 0.13 -0.01 0.00 -0.04 0.95 1.03 1y0hA1 ALA 90 H -0.19 0.58 0.35 -0.55 8.40 8.59 1y0hA1 ALA 90 HA -0.05 0.13 0.82 -0.75 4.34 4.49 1y0hA1 ALA 90 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.42 1y0hA1 VAL 91 H -0.03 0.25 0.15 -0.55 8.24 8.06 1y0hA1 VAL 91 HA -0.03 0.32 1.05 -0.75 4.13 4.71 1y0hA1 VAL 91 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 1y0hA1 VAL 91 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 1y0hA1 VAL 91 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 1y0hA1 THR 92 H 0.01 0.73 0.37 -0.55 8.28 8.84 1y0hA1 THR 92 HA 0.01 0.15 0.96 -0.75 4.39 4.76 1y0hA1 THR 92 HB 0.03 -0.08 0.13 -0.04 4.32 4.35 1y0hA1 THR 92 HG23 0.02 0.02 -0.12 -0.04 1.22 1.09 1y0hA1 VAL 93 H 0.01 0.17 0.14 -0.55 8.24 8.01 1y0hA1 VAL 93 HA 0.01 0.23 1.03 -0.75 4.13 4.64 1y0hA1 VAL 93 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 1y0hA1 VAL 93 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1y0hA1 VAL 93 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 1y0hA1 LEU 94 H 0.00 0.78 0.37 -0.55 8.37 8.98 1y0hA1 LEU 94 HA 0.02 0.14 0.90 -0.75 4.35 4.66 1y0hA1 LEU 94 HB2 0.02 -0.08 -0.04 -0.04 1.64 1.51 1y0hA1 LEU 94 HB3 0.05 0.03 -0.14 -0.04 1.64 1.54 1y0hA1 LEU 94 HG 0.03 0.03 -0.42 -0.04 1.64 1.23 1y0hA1 LEU 94 HD13 0.15 -0.01 -0.18 -0.04 0.93 0.85 1y0hA1 LEU 94 HD23 0.05 0.03 -0.16 -0.04 0.89 0.76 1y0hA1 ALA 95 H 0.02 0.17 0.13 -0.55 8.40 8.18 1y0hA1 ALA 95 HA 0.02 0.28 0.93 -0.75 4.34 4.82 1y0hA1 ALA 95 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 1y0hA1 PRO 96 HA 0.04 -0.07 0.34 -0.51 4.44 4.24 1y0hA1 PRO 96 HB2 0.03 0.05 -0.06 -0.04 2.28 2.25 1y0hA1 PRO 96 HB3 0.04 -0.06 -0.04 -0.04 2.02 1.92 1y0hA1 PRO 96 HG2 0.03 0.09 -0.08 -0.04 2.03 2.02 1y0hA1 PRO 96 HG3 0.04 -0.02 -0.14 -0.04 2.03 1.87 1y0hA1 PRO 96 HD2 0.02 0.23 0.20 -0.04 3.68 4.09 1y0hA1 PRO 96 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 1y0hA1 LEU 97 H 0.03 -0.01 0.14 -0.55 8.37 7.98 1y0hA1 LEU 97 HA 0.01 0.22 0.79 -0.75 4.35 4.62 1y0hA1 LEU 97 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 1y0hA1 LEU 97 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 1y0hA1 LEU 97 HG 0.02 0.09 -0.05 -0.04 1.64 1.65 1y0hA1 LEU 97 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1y0hA1 LEU 97 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 1y0hA1 ASP 98 H 0.02 0.06 0.02 -0.55 8.40 7.95 1y0hA1 ASP 98 HA 0.01 0.16 0.44 -0.75 4.63 4.48 1y0hA1 ASP 98 HB2 0.01 0.10 -0.08 -0.04 2.71 2.69 1y0hA1 ASP 98 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 1y0hA1 GLU 99 H 0.02 0.28 -0.06 -0.55 8.60 8.29 1y0hA1 GLU 99 HA 0.03 0.13 0.87 -0.75 4.29 4.56 1y0hA1 GLU 99 HB2 0.05 -0.09 -0.08 -0.04 2.09 1.92 1y0hA1 GLU 99 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1y0hA1 GLU 99 HG2 0.04 0.18 -0.22 -0.04 2.34 2.30 1y0hA1 GLU 99 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.32 1y0hA1 ALA 100 H 0.01 0.13 0.06 -0.55 8.40 8.05 1y0hA1 ALA 100 HA 0.01 0.06 0.43 -0.75 4.34 4.09 1y0hA1 ALA 100 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1y0hA1 SER 101 H 0.01 0.11 0.06 -0.55 8.46 8.09 1y0hA1 SER 101 HA 0.01 0.21 0.42 -0.75 4.49 4.38 1y0hA1 SER 101 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1y0hA1 SER 101 HB3 0.01 0.05 0.05 -0.04 3.93 4.00