============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 6.639 6.290 7.899 -99.200 -91.000 TYR 18 0.840 1.161 -3.141 10.509 -99.200 -91.000 TYR 28 0.840 10.836 4.186 3.836 -99.200 -91.000 TYR 70 0.840 -10.733 -5.065 11.162 -99.200 -91.000 PHE 72 1.000 -2.623 1.400 8.126 -99.200 -91.000 PHE 79 1.000 -6.193 -1.879 -12.389 -99.200 -91.000 TYR 84 0.840 -0.728 0.312 -13.374 -99.200 -91.000 TYR 87 0.840 -7.738 4.973 -12.708 -99.200 -91.000 TYR 91 0.840 1.359 8.916 -7.185 -99.200 -91.000 PHE 110 1.000 8.560 9.740 -8.187 -99.200 -91.000 PHE 117 1.000 8.908 -0.439 -7.430 -99.200 -91.000 PHE 125 1.000 -0.419 -3.982 -12.956 -99.200 -91.000 TYR 128 0.840 4.358 -6.715 -7.897 -99.200 -91.000 PHE 130 1.000 -4.883 -4.738 -10.219 -99.200 -91.000 TYR 131 0.840 -4.799 -4.847 -1.442 -99.200 -91.000 TYR 147 0.840 2.149 -14.317 0.081 -99.200 -91.000 TYR 155 0.840 6.718 -7.253 -0.905 -99.200 -91.000 PHE 158 1.000 1.974 0.872 1.969 -99.200 -91.000 PHE 159 1.000 5.688 4.729 -6.561 -99.200 -91.000 PHE 168 1.000 3.114 7.483 19.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h7yA12 MET 1 HA -0.05 -0.09 0.12 -0.75 4.52 3.75 1h7yA12 MET 1 HB2 -0.20 0.03 0.04 -0.04 2.15 1.97 1h7yA12 MET 1 HB3 -0.45 -0.01 0.11 -0.04 2.03 1.64 1h7yA12 MET 1 HG2 -0.18 -0.02 -0.09 -0.04 2.63 2.30 1h7yA12 MET 1 HG3 -0.10 -0.05 -0.14 -0.04 2.56 2.22 1h7yA12 MET 1 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.96 1h7yA12 LEU 2 H 0.09 0.04 0.09 -0.55 8.37 8.04 1h7yA12 LEU 2 HA 0.12 0.09 0.69 -0.75 4.35 4.50 1h7yA12 LEU 2 HB2 0.24 -0.09 0.03 -0.04 1.64 1.79 1h7yA12 LEU 2 HB3 -0.10 0.03 0.02 -0.04 1.64 1.55 1h7yA12 LEU 2 HG 0.11 0.03 -0.01 -0.04 1.64 1.73 1h7yA12 LEU 2 HD13 0.07 0.00 -0.07 -0.04 0.93 0.90 1h7yA12 LEU 2 HD23 0.11 0.02 -0.17 -0.04 0.89 0.81 1h7yA12 LEU 3 H -0.09 0.45 0.26 -0.55 8.37 8.44 1h7yA12 LEU 3 HA 0.09 0.07 1.04 -0.75 4.35 4.80 1h7yA12 LEU 3 HB2 -0.02 0.13 0.09 -0.04 1.64 1.81 1h7yA12 LEU 3 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1h7yA12 LEU 3 HG 0.12 -0.03 -0.37 -0.04 1.64 1.32 1h7yA12 LEU 3 HD13 0.12 0.01 -0.05 -0.04 0.93 0.98 1h7yA12 LEU 3 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 1h7yA12 TYR 4 H 0.12 0.42 0.42 -0.55 8.29 8.69 1h7yA12 TYR 4 HA -0.06 0.45 1.12 -0.75 4.56 5.32 1h7yA12 TYR 4 HB2 -0.14 0.09 -0.17 -0.04 3.06 2.79 1h7yA12 TYR 4 HB3 -0.12 -0.02 -0.12 -0.04 2.98 2.68 1h7yA12 TYR 4 HD2 -0.07 -0.06 -0.39 -0.04 7.15 6.59 1h7yA12 TYR 4 HE2 -0.06 -0.03 -0.22 -0.04 6.85 6.49 1h7yA12 LYS 5 H -0.01 0.38 0.28 -0.55 8.42 8.51 1h7yA12 LYS 5 HA -0.07 -0.03 0.93 -0.75 4.32 4.40 1h7yA12 LYS 5 HB2 -0.03 -0.02 0.03 -0.04 1.87 1.82 1h7yA12 LYS 5 HB3 -0.06 -0.05 0.00 -0.04 1.79 1.64 1h7yA12 LYS 5 HG2 -0.06 0.05 -0.11 -0.04 1.46 1.30 1h7yA12 LYS 5 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1h7yA12 LYS 5 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 1h7yA12 LYS 5 HD3 -0.03 0.04 -0.06 -0.04 1.68 1.59 1h7yA12 LYS 5 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 1h7yA12 LYS 5 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 1h7yA12 ASP 6 H 0.01 0.03 0.08 -0.55 8.40 7.98 1h7yA12 ASP 6 HA 0.07 0.56 0.28 -0.75 4.63 4.79 1h7yA12 ASP 6 HB2 0.05 0.12 0.13 -0.04 2.71 2.97 1h7yA12 ASP 6 HB3 0.02 -0.31 0.05 -0.04 2.70 2.42 1h7yA12 VAL 7 H 0.07 0.13 -0.03 -0.55 8.24 7.86 1h7yA12 VAL 7 HA 0.01 0.16 0.59 -0.75 4.13 4.13 1h7yA12 VAL 7 HB 0.04 0.01 0.21 -0.04 2.12 2.34 1h7yA12 VAL 7 HG13 -0.00 0.01 0.06 -0.04 0.97 0.99 1h7yA12 VAL 7 HG23 0.03 0.04 -0.05 -0.04 0.95 0.92 1h7yA12 ILE 8 H 0.02 0.14 -0.62 -0.55 8.25 7.24 1h7yA12 ILE 8 HA 0.01 0.16 0.47 -0.75 4.18 4.08 1h7yA12 ILE 8 HB 0.07 -0.13 -0.45 -0.04 1.89 1.34 1h7yA12 ILE 8 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1h7yA12 ILE 8 HG13 0.02 0.11 0.18 -0.04 1.21 1.47 1h7yA12 ILE 8 HG23 0.02 0.03 -0.41 -0.04 0.93 0.52 1h7yA12 ILE 8 HD13 0.12 0.04 -0.04 -0.04 0.88 0.96 1h7yA12 SER 9 H 0.01 0.01 -0.11 -0.55 8.46 7.83 1h7yA12 SER 9 HA 0.01 0.07 0.34 -0.75 4.49 4.15 1h7yA12 SER 9 HB2 0.00 0.09 -0.56 -0.04 3.95 3.44 1h7yA12 SER 9 HB3 0.00 -0.06 0.11 -0.04 3.93 3.94 1h7yA12 GLY 10 H 0.01 0.11 0.14 -0.55 8.43 8.15 1h7yA12 GLY 10 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 1h7yA12 GLY 10 HA3 0.02 0.20 0.93 -0.51 4.01 4.66 1h7yA12 ASP 11 H 0.00 -0.08 0.05 -0.55 8.40 7.81 1h7yA12 ASP 11 HA 0.00 -0.02 0.36 -0.75 4.63 4.21 1h7yA12 ASP 11 HB2 0.03 0.14 0.08 -0.04 2.71 2.92 1h7yA12 ASP 11 HB3 0.03 0.06 0.06 -0.04 2.70 2.80 1h7yA12 GLU 12 H -0.05 -0.03 -0.00 -0.55 8.60 7.97 1h7yA12 GLU 12 HA -0.20 -0.03 0.35 -0.75 4.29 3.65 1h7yA12 GLU 12 HB2 0.03 0.21 0.25 -0.04 2.09 2.54 1h7yA12 GLU 12 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1h7yA12 GLU 12 HG2 0.02 -0.09 -0.16 -0.04 2.34 2.06 1h7yA12 GLU 12 HG3 0.04 0.04 -0.70 -0.04 2.34 1.69 1h7yA12 LEU 13 H -0.34 0.27 0.29 -0.55 8.37 8.04 1h7yA12 LEU 13 HA -0.19 0.30 0.96 -0.75 4.35 4.67 1h7yA12 LEU 13 HB2 -0.03 -0.33 0.06 -0.04 1.64 1.30 1h7yA12 LEU 13 HB3 0.04 0.05 -0.03 -0.04 1.64 1.65 1h7yA12 LEU 13 HG 0.20 0.09 0.05 -0.04 1.64 1.94 1h7yA12 LEU 13 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.85 1h7yA12 LEU 13 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 1h7yA12 VAL 14 H -0.37 0.37 0.26 -0.55 8.24 7.94 1h7yA12 VAL 14 HA -0.12 0.19 0.76 -0.75 4.13 4.21 1h7yA12 VAL 14 HB -2.68 0.06 -0.24 -0.04 2.12 -0.79 1h7yA12 VAL 14 HG13 -0.50 -0.01 -0.21 -0.04 0.97 0.20 1h7yA12 VAL 14 HG23 -0.36 0.02 -0.10 -0.04 0.95 0.46 1h7yA12 SER 15 H 0.22 0.27 0.14 -0.55 8.46 8.53 1h7yA12 SER 15 HA 0.35 0.08 0.63 -0.75 4.49 4.79 1h7yA12 SER 15 HB2 0.17 0.32 0.30 -0.04 3.95 4.71 1h7yA12 SER 15 HB3 0.30 0.08 -0.20 -0.04 3.93 4.06 1h7yA12 ASP 16 H 0.22 0.54 0.11 -0.55 8.40 8.72 1h7yA12 ASP 16 HA 0.07 0.11 0.47 -0.75 4.63 4.53 1h7yA12 ASP 16 HB2 0.25 0.00 0.11 -0.04 2.71 3.03 1h7yA12 ASP 16 HB3 0.07 0.02 0.09 -0.04 2.70 2.85 1h7yA12 ALA 17 H -0.06 0.08 -0.51 -0.55 8.40 7.36 1h7yA12 ALA 17 HA -0.22 0.12 0.41 -0.75 4.34 3.89 1h7yA12 ALA 17 HB3 -0.54 0.02 0.02 -0.04 1.41 0.86 1h7yA12 TYR 18 H -0.06 0.09 -0.74 -0.55 8.29 7.04 1h7yA12 TYR 18 HA 0.02 0.19 0.81 -0.75 4.56 4.82 1h7yA12 TYR 18 HB2 0.05 -0.05 0.02 -0.04 3.06 3.05 1h7yA12 TYR 18 HB3 0.04 0.29 0.19 -0.04 2.98 3.45 1h7yA12 TYR 18 HD2 0.05 0.03 -0.05 -0.04 7.15 7.13 1h7yA12 TYR 18 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 1h7yA12 ASP 19 H 0.02 0.36 -0.27 -0.55 8.40 7.97 1h7yA12 ASP 19 HA 0.03 -0.04 0.45 -0.75 4.63 4.32 1h7yA12 ASP 19 HB2 0.06 0.18 0.15 -0.04 2.71 3.06 1h7yA12 ASP 19 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 1h7yA12 LEU 20 H 0.01 0.09 0.18 -0.55 8.37 8.11 1h7yA12 LEU 20 HA 0.03 0.61 1.09 -0.75 4.35 5.33 1h7yA12 LEU 20 HB2 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1h7yA12 LEU 20 HB3 0.01 -0.06 -0.12 -0.04 1.64 1.43 1h7yA12 LEU 20 HG 0.02 -0.18 -0.36 -0.04 1.64 1.09 1h7yA12 LEU 20 HD13 -0.26 -0.03 -0.42 -0.04 0.93 0.18 1h7yA12 LEU 20 HD23 0.04 0.07 -0.37 -0.04 0.89 0.59 1h7yA12 LYS 21 H -0.07 0.32 0.27 -0.55 8.42 8.39 1h7yA12 LYS 21 HA -0.18 0.15 0.90 -0.75 4.32 4.44 1h7yA12 LYS 21 HB2 -0.06 -0.03 0.08 -0.04 1.87 1.82 1h7yA12 LYS 21 HB3 -0.09 0.03 -0.04 -0.04 1.79 1.65 1h7yA12 LYS 21 HG2 -0.05 0.09 -0.83 -0.04 1.46 0.63 1h7yA12 LYS 21 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.24 1h7yA12 LYS 21 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1h7yA12 LYS 21 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.51 1h7yA12 LYS 21 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 1h7yA12 LYS 21 HE3 -0.07 0.15 0.14 -0.04 2.99 3.17 1h7yA12 GLU 22 H -0.34 0.17 0.08 -0.55 8.60 7.96 1h7yA12 GLU 22 HA -0.38 0.21 0.65 -0.75 4.29 4.02 1h7yA12 GLU 22 HB2 -0.58 -0.02 -0.05 -0.04 2.09 1.40 1h7yA12 GLU 22 HB3 -0.34 -0.03 0.10 -0.04 1.99 1.68 1h7yA12 GLU 22 HG2 -0.06 -0.06 -0.22 -0.04 2.34 1.96 1h7yA12 GLU 22 HG3 -0.03 0.17 -0.35 -0.04 2.34 2.09 1h7yA12 VAL 23 H -0.04 0.41 0.27 -0.55 8.24 8.33 1h7yA12 VAL 23 HA -0.02 0.10 0.48 -0.75 4.13 3.94 1h7yA12 VAL 23 HB 0.08 -0.14 0.03 -0.04 2.12 2.05 1h7yA12 VAL 23 HG13 0.08 -0.04 0.04 -0.04 0.97 1.02 1h7yA12 VAL 23 HG23 0.08 0.07 0.00 -0.04 0.95 1.07 1h7yA12 ASP 24 H 0.01 0.13 0.12 -0.55 8.40 8.11 1h7yA12 ASP 24 HA 0.01 0.08 0.31 -0.75 4.63 4.28 1h7yA12 ASP 24 HB2 0.02 -0.04 0.01 -0.04 2.71 2.67 1h7yA12 ASP 24 HB3 0.01 0.03 0.08 -0.04 2.70 2.79 1h7yA12 ASP 25 H 0.06 -0.13 -0.69 -0.55 8.40 7.09 1h7yA12 ASP 25 HA 0.02 0.09 0.40 -0.75 4.63 4.39 1h7yA12 ASP 25 HB2 0.06 -0.08 0.06 -0.04 2.71 2.72 1h7yA12 ASP 25 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1h7yA12 ILE 26 H -0.19 0.06 -0.06 -0.55 8.25 7.51 1h7yA12 ILE 26 HA 0.02 0.24 0.57 -0.75 4.18 4.25 1h7yA12 ILE 26 HB 0.05 -0.12 0.21 -0.04 1.89 1.99 1h7yA12 ILE 26 HG12 -0.09 0.07 -0.19 -0.04 1.49 1.24 1h7yA12 ILE 26 HG13 -0.27 -0.06 -0.03 -0.04 1.21 0.82 1h7yA12 ILE 26 HG23 0.05 0.09 0.00 -0.04 0.93 1.02 1h7yA12 ILE 26 HD13 -0.15 -0.00 0.05 -0.04 0.88 0.73 1h7yA12 VAL 27 H -0.02 0.29 0.05 -0.55 8.24 8.01 1h7yA12 VAL 27 HA 0.01 0.06 0.72 -0.75 4.13 4.17 1h7yA12 VAL 27 HB -0.18 0.08 -0.24 -0.04 2.12 1.74 1h7yA12 VAL 27 HG13 -1.02 -0.08 -0.32 -0.04 0.97 -0.49 1h7yA12 VAL 27 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.69 1h7yA12 TYR 28 H 0.29 0.55 0.11 -0.55 8.29 8.68 1h7yA12 TYR 28 HA 0.01 0.18 0.68 -0.75 4.56 4.68 1h7yA12 TYR 28 HB2 -0.05 0.07 -0.01 -0.04 3.06 3.04 1h7yA12 TYR 28 HB3 -0.12 0.01 -0.21 -0.04 2.98 2.61 1h7yA12 TYR 28 HD2 -0.17 -0.11 -0.39 -0.04 7.15 6.43 1h7yA12 TYR 28 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 1h7yA12 GLU 29 H 0.04 0.30 0.24 -0.55 8.60 8.63 1h7yA12 GLU 29 HA 0.37 0.24 1.05 -0.75 4.29 5.19 1h7yA12 GLU 29 HB2 0.40 0.07 -0.02 -0.04 2.09 2.50 1h7yA12 GLU 29 HB3 0.29 -0.05 -0.01 -0.04 1.99 2.18 1h7yA12 GLU 29 HG2 0.04 0.08 0.11 -0.04 2.34 2.52 1h7yA12 GLU 29 HG3 0.04 -0.36 0.39 -0.04 2.34 2.37 1h7yA12 ALA 30 H 0.40 0.36 0.13 -0.55 8.40 8.74 1h7yA12 ALA 30 HA 0.14 0.38 0.98 -0.75 4.34 5.09 1h7yA12 ALA 30 HB3 0.11 -0.00 0.01 -0.04 1.41 1.48 1h7yA12 ASP 31 H 0.14 0.46 0.23 -0.55 8.40 8.69 1h7yA12 ASP 31 HA 0.13 0.02 0.65 -0.75 4.63 4.68 1h7yA12 ASP 31 HB2 0.10 0.17 0.24 -0.04 2.71 3.19 1h7yA12 ASP 31 HB3 0.09 0.02 0.01 -0.04 2.70 2.78 1h7yA12 CYS 32 H 0.02 0.52 0.32 -0.55 8.50 8.81 1h7yA12 CYS 32 HA -0.22 0.08 0.88 -0.75 4.58 4.57 1h7yA12 CYS 32 HB2 -0.13 0.01 0.00 -0.04 2.97 2.82 1h7yA12 CYS 32 HB3 -0.07 0.05 0.05 -0.04 2.97 2.97 1h7yA12 GLN 33 H -0.08 0.03 0.24 -0.55 8.47 8.11 1h7yA12 GLN 33 HA 0.03 0.23 0.94 -0.75 4.36 4.81 1h7yA12 GLN 33 HB2 0.12 0.03 -0.09 -0.04 2.15 2.17 1h7yA12 GLN 33 HB3 0.08 0.00 -0.07 -0.04 2.02 1.99 1h7yA12 GLN 33 HG2 0.04 -0.05 0.17 -0.04 2.40 2.52 1h7yA12 GLN 33 HG3 0.06 0.03 -0.00 -0.04 2.39 2.44 1h7yA12 GLN 33 HE21 0.03 -0.04 0.06 -0.04 6.97 6.98 1h7yA12 GLN 33 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1h7yA12 MET 34 H 0.03 0.18 0.14 -0.55 8.47 8.27 1h7yA12 MET 34 HA 0.01 0.09 0.58 -0.75 4.52 4.45 1h7yA12 MET 34 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 1h7yA12 MET 34 HB3 0.02 0.01 -0.03 -0.04 2.03 1.99 1h7yA12 MET 34 HG2 0.02 0.01 -0.12 -0.04 2.63 2.50 1h7yA12 MET 34 HG3 0.02 -0.04 -0.18 -0.04 2.56 2.32 1h7yA12 MET 34 HE3 0.02 0.00 -0.26 -0.04 2.10 1.83 1h7yA12 VAL 35 H 0.00 0.39 0.18 -0.55 8.24 8.26 1h7yA12 VAL 35 HA -0.01 0.14 0.95 -0.75 4.13 4.46 1h7yA12 VAL 35 HB -0.04 0.07 0.01 -0.04 2.12 2.13 1h7yA12 VAL 35 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 1h7yA12 VAL 35 HG23 -0.04 -0.01 0.09 -0.04 0.95 0.95 1h7yA12 THR 36 H -0.01 0.12 0.12 -0.55 8.28 7.96 1h7yA12 THR 36 HA -0.01 0.30 0.62 -0.75 4.39 4.55 1h7yA12 THR 36 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1h7yA12 THR 36 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 1h7yA12 VAL 37 H -0.01 0.34 0.33 -0.55 8.24 8.35 1h7yA12 VAL 37 HA -0.04 0.14 0.87 -0.75 4.13 4.34 1h7yA12 VAL 37 HB -0.07 0.02 0.01 -0.04 2.12 2.05 1h7yA12 VAL 37 HG13 -0.11 0.00 -0.32 -0.04 0.97 0.50 1h7yA12 VAL 37 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.87 1h7yA12 LYS 38 H -0.02 0.18 0.12 -0.55 8.42 8.14 1h7yA12 LYS 38 HA -0.01 -0.02 0.61 -0.75 4.32 4.15 1h7yA12 LYS 38 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1h7yA12 LYS 38 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 1h7yA12 LYS 38 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1h7yA12 LYS 38 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 1h7yA12 LYS 38 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1h7yA12 LYS 38 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1h7yA12 LYS 38 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1h7yA12 LYS 38 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1h7yA12 GLN 39 H 0.00 0.08 0.23 -0.55 8.47 8.24 1h7yA12 GLN 39 HA 0.01 0.21 0.81 -0.75 4.36 4.63 1h7yA12 GLN 39 HB2 0.01 -0.00 0.11 -0.04 2.15 2.22 1h7yA12 GLN 39 HB3 0.01 -0.10 0.05 -0.04 2.02 1.94 1h7yA12 GLN 39 HG2 0.02 0.07 -0.10 -0.04 2.40 2.35 1h7yA12 GLN 39 HG3 0.01 0.07 -0.08 -0.04 2.39 2.35 1h7yA12 GLN 39 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1h7yA12 GLN 39 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1h7yA12 GLY 40 H 0.01 0.21 0.10 -0.55 8.43 8.20 1h7yA12 GLY 40 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 1h7yA12 GLY 40 HA3 0.00 0.21 0.61 -0.51 4.01 4.32 1h7yA12 GLY 41 H 0.01 0.04 -0.60 -0.55 8.43 7.32 1h7yA12 GLY 41 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 1h7yA12 GLY 41 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 1h7yA12 ASP 42 H 0.00 0.46 -0.62 -0.55 8.40 7.70 1h7yA12 ASP 42 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1h7yA12 ASP 42 HB2 0.00 0.01 -0.07 -0.04 2.71 2.61 1h7yA12 ASP 42 HB3 0.00 0.07 -0.15 -0.04 2.70 2.58 1h7yA12 VAL 43 H 0.00 0.12 -0.01 -0.55 8.24 7.80 1h7yA12 VAL 43 HA 0.00 0.07 0.37 -0.75 4.13 3.82 1h7yA12 VAL 43 HB 0.00 -0.11 0.18 -0.04 2.12 2.15 1h7yA12 VAL 43 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1h7yA12 VAL 43 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 1h7yA12 ASP 44 H 0.00 0.07 -0.02 -0.55 8.40 7.90 1h7yA12 ASP 44 HA 0.00 0.15 0.79 -0.75 4.63 4.82 1h7yA12 ASP 44 HB2 0.00 -0.00 0.03 -0.04 2.71 2.70 1h7yA12 ASP 44 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 1h7yA12 ILE 45 H 0.00 0.21 -0.04 -0.55 8.25 7.87 1h7yA12 ILE 45 HA 0.00 0.14 0.66 -0.75 4.18 4.23 1h7yA12 ILE 45 HB 0.00 0.02 -0.29 -0.04 1.89 1.58 1h7yA12 ILE 45 HG12 0.00 -0.09 -0.07 -0.04 1.49 1.29 1h7yA12 ILE 45 HG13 0.00 0.07 -0.11 -0.04 1.21 1.13 1h7yA12 ILE 45 HG23 0.00 0.04 -0.01 -0.04 0.93 0.92 1h7yA12 ILE 45 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1h7yA12 GLY 46 H 0.00 0.11 -0.00 -0.55 8.43 7.99 1h7yA12 GLY 46 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 1h7yA12 GLY 46 HA3 0.00 0.14 0.72 -0.51 4.01 4.36 1h7yA12 ALA 47 H 0.00 0.21 0.11 -0.55 8.40 8.16 1h7yA12 ALA 47 HA 0.00 -0.01 0.59 -0.75 4.34 4.17 1h7yA12 ALA 47 HB3 0.00 0.03 -0.07 -0.04 1.41 1.33 1h7yA12 ASN 48 H 0.00 0.10 0.09 -0.55 8.53 8.17 1h7yA12 ASN 48 HA -0.00 0.00 0.32 -0.75 4.76 4.33 1h7yA12 ASN 48 HB2 -0.00 0.14 0.14 -0.04 2.88 3.12 1h7yA12 ASN 48 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.83 1h7yA12 ASN 48 HD21 -0.00 0.20 -0.38 -0.04 7.03 6.80 1h7yA12 ASN 48 HD22 -0.00 0.02 -0.16 -0.04 7.74 7.56 1h7yA12 PRO 49 HA -0.00 0.15 0.46 -0.51 4.44 4.54 1h7yA12 PRO 49 HB2 -0.00 0.00 0.19 -0.04 2.28 2.44 1h7yA12 PRO 49 HB3 0.00 0.02 0.06 -0.04 2.02 2.05 1h7yA12 PRO 49 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 1h7yA12 PRO 49 HG3 0.00 0.02 -0.02 -0.04 2.03 1.99 1h7yA12 PRO 49 HD2 -0.00 0.11 0.04 -0.04 3.68 3.80 1h7yA12 PRO 49 HD3 0.00 -0.02 -0.15 -0.04 3.65 3.44 1h7yA12 SER 50 H -0.00 0.54 0.08 -0.55 8.46 8.53 1h7yA12 SER 50 HA -0.00 0.18 0.74 -0.75 4.49 4.66 1h7yA12 SER 50 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 1h7yA12 SER 50 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.93 1h7yA12 ALA 51 H -0.00 0.14 -0.49 -0.55 8.40 7.50 1h7yA12 ALA 51 HA -0.00 -0.03 0.30 -0.75 4.34 3.85 1h7yA12 ALA 51 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1h7yA12 GLU 52 H -0.00 0.07 -0.12 -0.55 8.60 8.01 1h7yA12 GLU 52 HA -0.00 0.18 0.69 -0.75 4.29 4.41 1h7yA12 GLU 52 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.07 1h7yA12 GLU 52 HB3 -0.00 0.06 0.14 -0.04 1.99 2.15 1h7yA12 GLU 52 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 1h7yA12 GLU 52 HG3 -0.00 -0.05 -0.15 -0.04 2.34 2.10 1h7yA12 ASP 53 H -0.00 -0.09 -0.51 -0.55 8.40 7.25 1h7yA12 ASP 53 HA -0.00 -0.11 0.35 -0.75 4.63 4.11 1h7yA12 ASP 53 HB2 -0.00 -0.04 -0.10 -0.04 2.71 2.53 1h7yA12 ASP 53 HB3 -0.00 0.29 -0.13 -0.04 2.70 2.82 1h7yA12 ALA 54 H -0.00 -0.01 0.10 -0.55 8.40 7.94 1h7yA12 ALA 54 HA -0.00 -0.04 0.34 -0.75 4.34 3.88 1h7yA12 ALA 54 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.40 1h7yA12 GLU 55 H -0.00 0.06 0.18 -0.55 8.60 8.29 1h7yA12 GLU 55 HA -0.00 0.21 0.88 -0.75 4.29 4.63 1h7yA12 GLU 55 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1h7yA12 GLU 55 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 1h7yA12 GLU 55 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1h7yA12 GLU 55 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.30 1h7yA12 GLU 56 H -0.00 0.30 0.22 -0.55 8.60 8.58 1h7yA12 GLU 56 HA -0.00 -0.08 0.31 -0.75 4.29 3.76 1h7yA12 GLU 56 HB2 -0.00 0.10 -0.58 -0.04 2.09 1.57 1h7yA12 GLU 56 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.85 1h7yA12 GLU 56 HG2 -0.00 -0.14 0.10 -0.04 2.34 2.26 1h7yA12 GLU 56 HG3 -0.00 -0.04 0.24 -0.04 2.34 2.49 1h7yA12 ASN 57 H -0.00 0.04 0.05 -0.55 8.53 8.07 1h7yA12 ASN 57 HA -0.00 -0.06 0.33 -0.75 4.76 4.27 1h7yA12 ASN 57 HB2 -0.00 -0.03 -0.40 -0.04 2.88 2.41 1h7yA12 ASN 57 HB3 -0.00 0.14 0.08 -0.04 2.79 2.97 1h7yA12 ASN 57 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.94 1h7yA12 ASN 57 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 1h7yA12 ALA 58 H 0.00 0.11 -0.13 -0.55 8.40 7.83 1h7yA12 ALA 58 HA 0.00 0.13 0.39 -0.75 4.34 4.11 1h7yA12 ALA 58 HB3 0.00 0.02 -0.12 -0.04 1.41 1.26 1h7yA12 GLU 59 H 0.00 -0.01 -0.02 -0.55 8.60 8.02 1h7yA12 GLU 59 HA 0.00 0.20 0.69 -0.75 4.29 4.42 1h7yA12 GLU 59 HB2 0.00 0.01 -0.26 -0.04 2.09 1.80 1h7yA12 GLU 59 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 1h7yA12 GLU 59 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1h7yA12 GLU 59 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 1h7yA12 GLU 60 H 0.00 0.03 0.11 -0.55 8.60 8.19 1h7yA12 GLU 60 HA 0.00 0.18 0.58 -0.75 4.29 4.29 1h7yA12 GLU 60 HB2 0.00 -0.22 0.21 -0.04 2.09 2.04 1h7yA12 GLU 60 HB3 0.01 0.16 0.03 -0.04 1.99 2.15 1h7yA12 GLU 60 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 1h7yA12 GLU 60 HG3 0.00 -0.09 0.06 -0.04 2.34 2.28 1h7yA12 GLY 61 H 0.00 -0.02 0.08 -0.55 8.43 7.94 1h7yA12 GLY 61 HA2 0.00 0.26 0.84 -0.51 4.01 4.60 1h7yA12 GLY 61 HA3 0.00 -0.11 0.31 -0.51 4.01 3.70 1h7yA12 THR 62 H 0.00 -0.03 0.13 -0.55 8.28 7.83 1h7yA12 THR 62 HA 0.00 -0.01 0.40 -0.75 4.39 4.02 1h7yA12 THR 62 HB -0.00 -0.08 0.09 -0.04 4.32 4.28 1h7yA12 THR 62 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1h7yA12 GLU 63 H 0.00 0.20 0.28 -0.55 8.60 8.54 1h7yA12 GLU 63 HA 0.01 0.20 0.76 -0.75 4.29 4.51 1h7yA12 GLU 63 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 1h7yA12 GLU 63 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1h7yA12 GLU 63 HG2 0.01 -0.23 -0.84 -0.04 2.34 1.24 1h7yA12 GLU 63 HG3 0.02 -0.02 -0.13 -0.04 2.34 2.17 1h7yA12 THR 64 H 0.02 0.18 0.13 -0.55 8.28 8.06 1h7yA12 THR 64 HA 0.01 0.21 0.67 -0.75 4.39 4.52 1h7yA12 THR 64 HB 0.02 -0.01 -0.10 -0.04 4.32 4.19 1h7yA12 THR 64 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.93 1h7yA12 VAL 65 H 0.01 0.50 0.23 -0.55 8.24 8.44 1h7yA12 VAL 65 HA 0.06 0.12 0.83 -0.75 4.13 4.39 1h7yA12 VAL 65 HB 0.22 0.01 0.04 -0.04 2.12 2.35 1h7yA12 VAL 65 HG13 0.10 0.01 -0.25 -0.04 0.97 0.79 1h7yA12 VAL 65 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1h7yA12 ASN 66 H 0.05 0.14 0.13 -0.55 8.53 8.31 1h7yA12 ASN 66 HA -0.01 0.16 0.45 -0.75 4.76 4.61 1h7yA12 ASN 66 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1h7yA12 ASN 66 HB3 -0.06 -0.18 0.14 -0.04 2.79 2.65 1h7yA12 ASN 66 HD21 0.01 0.08 0.00 -0.04 7.03 7.08 1h7yA12 ASN 66 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1h7yA12 ASN 67 H -0.07 0.22 0.36 -0.55 8.53 8.48 1h7yA12 ASN 67 HA -0.01 0.22 0.83 -0.75 4.76 5.05 1h7yA12 ASN 67 HB2 0.11 0.02 0.09 -0.04 2.88 3.06 1h7yA12 ASN 67 HB3 0.03 0.09 0.08 -0.04 2.79 2.95 1h7yA12 ASN 67 HD21 0.12 0.05 -0.07 -0.04 7.03 7.10 1h7yA12 ASN 67 HD22 0.13 -0.08 0.10 -0.04 7.74 7.86 1h7yA12 LEU 68 H -0.25 -0.01 0.14 -0.55 8.37 7.71 1h7yA12 LEU 68 HA -0.62 0.18 0.59 -0.75 4.35 3.75 1h7yA12 LEU 68 HB2 -0.44 -0.07 0.16 -0.04 1.64 1.25 1h7yA12 LEU 68 HB3 -0.14 0.08 -0.05 -0.04 1.64 1.48 1h7yA12 LEU 68 HG -0.53 -0.02 0.03 -0.04 1.64 1.08 1h7yA12 LEU 68 HD13 -0.97 -0.01 -0.06 -0.04 0.93 -0.15 1h7yA12 LEU 68 HD23 0.34 0.03 0.02 -0.04 0.89 1.24 1h7yA12 VAL 69 H -0.10 -0.03 -0.10 -0.55 8.24 7.46 1h7yA12 VAL 69 HA 0.04 0.09 0.42 -0.75 4.13 3.93 1h7yA12 VAL 69 HB 0.00 -0.08 0.01 -0.04 2.12 2.00 1h7yA12 VAL 69 HG13 0.06 0.04 -0.13 -0.04 0.97 0.90 1h7yA12 VAL 69 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.79 1h7yA12 TYR 70 H 0.06 0.01 -0.54 -0.55 8.29 7.26 1h7yA12 TYR 70 HA -0.00 0.12 0.40 -0.75 4.56 4.33 1h7yA12 TYR 70 HB2 -0.04 0.29 0.11 -0.04 3.06 3.39 1h7yA12 TYR 70 HB3 -0.05 -0.04 0.09 -0.04 2.98 2.93 1h7yA12 TYR 70 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.91 1h7yA12 TYR 70 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1h7yA12 SER 71 H 0.01 0.27 -0.18 -0.55 8.46 8.02 1h7yA12 SER 71 HA 0.10 0.03 0.37 -0.75 4.49 4.24 1h7yA12 SER 71 HB2 -0.14 0.08 0.19 -0.04 3.95 4.03 1h7yA12 SER 71 HB3 -0.75 -0.02 0.10 -0.04 3.93 3.22 1h7yA12 PHE 72 H -0.35 0.32 -0.22 -0.55 8.34 7.53 1h7yA12 PHE 72 HA 0.08 0.11 0.57 -0.75 4.62 4.62 1h7yA12 PHE 72 HB2 0.08 -0.02 0.09 -0.04 3.15 3.26 1h7yA12 PHE 72 HB3 0.09 0.15 0.21 -0.04 3.06 3.47 1h7yA12 PHE 72 HD2 0.08 0.05 -0.13 -0.04 7.28 7.24 1h7yA12 PHE 72 HE2 0.10 -0.10 -0.10 -0.04 7.38 7.24 1h7yA12 PHE 72 HZ 0.19 -0.13 -0.24 -0.04 7.32 7.10 1h7yA12 ARG 73 H 0.09 -0.00 -1.02 -0.55 8.46 6.96 1h7yA12 ARG 73 HA -0.02 0.02 0.41 -0.75 4.34 4.00 1h7yA12 ARG 73 HB2 0.06 0.00 -0.22 -0.04 1.90 1.70 1h7yA12 ARG 73 HB3 0.07 0.04 0.11 -0.04 1.80 1.98 1h7yA12 ARG 73 HG2 0.00 -0.09 0.05 -0.04 1.67 1.59 1h7yA12 ARG 73 HG3 -0.01 0.01 0.11 -0.04 1.67 1.75 1h7yA12 ARG 73 HD2 -0.18 0.05 0.10 -0.04 3.22 3.14 1h7yA12 ARG 73 HD3 -0.08 0.01 0.04 -0.04 3.22 3.16 1h7yA12 LEU 74 H 0.14 -0.03 -0.23 -0.55 8.37 7.70 1h7yA12 LEU 74 HA 0.18 0.14 0.38 -0.75 4.35 4.30 1h7yA12 LEU 74 HB2 0.09 -0.21 0.08 -0.04 1.64 1.56 1h7yA12 LEU 74 HB3 0.25 -0.04 -0.06 -0.04 1.64 1.75 1h7yA12 LEU 74 HG 0.26 0.07 -0.02 -0.04 1.64 1.90 1h7yA12 LEU 74 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 1h7yA12 LEU 74 HD23 0.20 0.06 0.07 -0.04 0.89 1.18 1h7yA12 SER 75 H 0.18 0.41 0.31 -0.55 8.46 8.81 1h7yA12 SER 75 HA 0.08 0.19 0.99 -0.75 4.49 4.99 1h7yA12 SER 75 HB2 0.08 0.04 0.05 -0.04 3.95 4.08 1h7yA12 SER 75 HB3 0.04 -0.01 -0.06 -0.04 3.93 3.86 1h7yA12 PRO 76 HA -0.45 0.13 0.66 -0.51 4.44 4.27 1h7yA12 PRO 76 HB2 -0.21 0.04 0.02 -0.04 2.28 2.09 1h7yA12 PRO 76 HB3 -0.39 -0.01 0.10 -0.04 2.02 1.68 1h7yA12 PRO 76 HG2 -0.07 0.01 0.10 -0.04 2.03 2.03 1h7yA12 PRO 76 HG3 -0.06 0.01 0.08 -0.04 2.03 2.01 1h7yA12 PRO 76 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 1h7yA12 PRO 76 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 1h7yA12 THR 77 H -0.11 0.48 0.32 -0.55 8.28 8.43 1h7yA12 THR 77 HA 0.03 0.20 0.89 -0.75 4.39 4.75 1h7yA12 THR 77 HB 0.16 -0.05 0.06 -0.04 4.32 4.45 1h7yA12 THR 77 HG23 0.11 0.02 -0.45 -0.04 1.22 0.86 1h7yA12 SER 78 H 0.08 0.24 0.18 -0.55 8.46 8.40 1h7yA12 SER 78 HA -0.16 0.14 0.78 -0.75 4.49 4.49 1h7yA12 SER 78 HB2 -0.03 -0.02 0.00 -0.04 3.95 3.86 1h7yA12 SER 78 HB3 -0.10 -0.03 0.05 -0.04 3.93 3.82 1h7yA12 PHE 79 H -0.57 0.28 0.19 -0.55 8.34 7.69 1h7yA12 PHE 79 HA -0.11 0.09 0.44 -0.75 4.62 4.28 1h7yA12 PHE 79 HB2 -0.32 -0.18 0.12 -0.04 3.15 2.73 1h7yA12 PHE 79 HB3 -0.23 0.24 -0.06 -0.04 3.06 2.96 1h7yA12 PHE 79 HD2 -0.28 0.10 -0.54 -0.04 7.28 6.51 1h7yA12 PHE 79 HE2 -0.83 0.01 -0.18 -0.04 7.38 6.34 1h7yA12 PHE 79 HZ -2.54 0.05 -0.14 -0.04 7.32 4.64 1h7yA12 ASP 80 H 0.09 0.11 0.16 -0.55 8.40 8.22 1h7yA12 ASP 80 HA 0.01 0.28 0.85 -0.75 4.63 5.01 1h7yA12 ASP 80 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1h7yA12 ASP 80 HB3 -0.00 -0.18 0.05 -0.04 2.70 2.53 1h7yA12 LYS 81 H 0.01 0.22 0.18 -0.55 8.42 8.28 1h7yA12 LYS 81 HA -0.02 0.14 0.41 -0.75 4.32 4.10 1h7yA12 LYS 81 HB2 0.02 -0.04 0.21 -0.04 1.87 2.02 1h7yA12 LYS 81 HB3 0.05 0.07 0.01 -0.04 1.79 1.88 1h7yA12 LYS 81 HG2 0.06 0.06 0.06 -0.04 1.46 1.60 1h7yA12 LYS 81 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.49 1h7yA12 LYS 81 HD2 0.04 0.00 0.05 -0.04 1.69 1.75 1h7yA12 LYS 81 HD3 0.06 0.06 0.05 -0.04 1.68 1.81 1h7yA12 LYS 81 HE2 0.02 0.05 0.05 -0.04 2.99 3.08 1h7yA12 LYS 81 HE3 0.01 -0.09 0.11 -0.04 2.99 2.98 1h7yA12 LYS 82 H -0.00 0.12 -0.04 -0.55 8.42 7.95 1h7yA12 LYS 82 HA -0.02 0.11 0.39 -0.75 4.32 4.05 1h7yA12 LYS 82 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1h7yA12 LYS 82 HB3 -0.03 0.06 -0.08 -0.04 1.79 1.70 1h7yA12 LYS 82 HG2 -0.01 0.04 0.04 -0.04 1.46 1.48 1h7yA12 LYS 82 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 1h7yA12 LYS 82 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1h7yA12 LYS 82 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1h7yA12 LYS 82 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 1h7yA12 LYS 82 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1h7yA12 SER 83 H -0.07 0.00 -0.67 -0.55 8.46 7.17 1h7yA12 SER 83 HA -0.19 0.09 0.47 -0.75 4.49 4.11 1h7yA12 SER 83 HB2 -0.13 0.01 0.11 -0.04 3.95 3.90 1h7yA12 SER 83 HB3 -0.13 0.05 0.21 -0.04 3.93 4.02 1h7yA12 TYR 84 H -0.31 0.51 -0.07 -0.55 8.29 7.87 1h7yA12 TYR 84 HA -0.95 0.03 0.38 -0.75 4.56 3.27 1h7yA12 TYR 84 HB2 -1.47 0.01 0.04 -0.04 3.06 1.59 1h7yA12 TYR 84 HB3 -0.41 0.13 0.15 -0.04 2.98 2.81 1h7yA12 TYR 84 HD2 -0.15 0.01 -0.03 -0.04 7.15 6.93 1h7yA12 TYR 84 HE2 0.15 0.02 -0.03 -0.04 6.85 6.94 1h7yA12 MET 85 H -0.16 0.33 -0.30 -0.55 8.47 7.80 1h7yA12 MET 85 HA -0.39 0.04 0.38 -0.75 4.52 3.79 1h7yA12 MET 85 HB2 -0.07 0.09 0.12 -0.04 2.15 2.25 1h7yA12 MET 85 HB3 -0.08 -0.00 -0.04 -0.04 2.03 1.87 1h7yA12 MET 85 HG2 -0.04 -0.00 0.01 -0.04 2.63 2.56 1h7yA12 MET 85 HG3 0.05 0.05 0.01 -0.04 2.56 2.63 1h7yA12 MET 85 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.05 1h7yA12 SER 86 H -0.14 0.34 -0.22 -0.55 8.46 7.90 1h7yA12 SER 86 HA -0.03 0.02 0.40 -0.75 4.49 4.13 1h7yA12 SER 86 HB2 -0.04 0.10 0.22 -0.04 3.95 4.19 1h7yA12 SER 86 HB3 0.14 0.01 -0.02 -0.04 3.93 4.02 1h7yA12 TYR 87 H -0.01 0.46 -0.22 -0.55 8.29 7.98 1h7yA12 TYR 87 HA -0.10 0.03 0.47 -0.75 4.56 4.21 1h7yA12 TYR 87 HB2 -0.28 0.07 0.21 -0.04 3.06 3.02 1h7yA12 TYR 87 HB3 -0.14 0.04 0.02 -0.04 2.98 2.86 1h7yA12 TYR 87 HD2 -0.10 -0.06 -0.08 -0.04 7.15 6.86 1h7yA12 TYR 87 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 1h7yA12 ILE 88 H -0.28 0.60 0.06 -0.55 8.25 8.08 1h7yA12 ILE 88 HA -0.02 -0.01 0.36 -0.75 4.18 3.77 1h7yA12 ILE 88 HB -0.53 0.02 0.14 -0.04 1.89 1.47 1h7yA12 ILE 88 HG12 -0.07 0.00 0.00 -0.04 1.49 1.38 1h7yA12 ILE 88 HG13 -0.05 -0.04 -0.05 -0.04 1.21 1.02 1h7yA12 ILE 88 HG23 -0.40 0.05 0.06 -0.04 0.93 0.59 1h7yA12 ILE 88 HD13 0.05 -0.01 0.07 -0.04 0.88 0.95 1h7yA12 LYS 89 H -0.09 0.31 -0.88 -0.55 8.42 7.20 1h7yA12 LYS 89 HA -0.05 0.00 0.52 -0.75 4.32 4.05 1h7yA12 LYS 89 HB2 -0.05 0.21 0.19 -0.04 1.87 2.18 1h7yA12 LYS 89 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1h7yA12 LYS 89 HG2 -0.06 0.02 -0.00 -0.04 1.46 1.38 1h7yA12 LYS 89 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1h7yA12 LYS 89 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.61 1h7yA12 LYS 89 HD3 -0.03 -0.05 0.10 -0.04 1.68 1.66 1h7yA12 LYS 89 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1h7yA12 LYS 89 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1h7yA12 GLY 90 H -0.03 0.52 0.05 -0.55 8.43 8.42 1h7yA12 GLY 90 HA2 -0.05 0.06 0.34 -0.51 4.01 3.86 1h7yA12 GLY 90 HA3 -0.04 0.00 0.46 -0.51 4.01 3.93 1h7yA12 TYR 91 H 0.06 0.42 -0.31 -0.55 8.29 7.91 1h7yA12 TYR 91 HA -0.08 0.11 0.54 -0.75 4.56 4.39 1h7yA12 TYR 91 HB2 -0.09 0.18 -0.10 -0.04 3.06 3.01 1h7yA12 TYR 91 HB3 -0.11 0.02 0.04 -0.04 2.98 2.90 1h7yA12 TYR 91 HD2 -0.16 0.13 -0.04 -0.04 7.15 7.04 1h7yA12 TYR 91 HE2 -0.40 -0.02 -0.03 -0.04 6.85 6.36 1h7yA12 MET 92 H -0.05 0.46 -0.18 -0.55 8.47 8.15 1h7yA12 MET 92 HA -0.25 -0.01 0.43 -0.75 4.52 3.94 1h7yA12 MET 92 HB2 -0.04 0.35 0.30 -0.04 2.15 2.72 1h7yA12 MET 92 HB3 -0.04 -0.01 0.03 -0.04 2.03 1.97 1h7yA12 MET 92 HG2 0.08 -0.06 0.09 -0.04 2.63 2.69 1h7yA12 MET 92 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 1h7yA12 MET 92 HE3 0.05 0.00 -0.12 -0.04 2.10 1.98 1h7yA12 LYS 93 H -0.08 0.55 -0.18 -0.55 8.42 8.16 1h7yA12 LYS 93 HA -0.07 0.01 0.44 -0.75 4.32 3.95 1h7yA12 LYS 93 HB2 -0.05 0.18 0.17 -0.04 1.87 2.12 1h7yA12 LYS 93 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.64 1h7yA12 LYS 93 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1h7yA12 LYS 93 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1h7yA12 LYS 93 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1h7yA12 LYS 93 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.65 1h7yA12 LYS 93 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1h7yA12 LYS 93 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1h7yA12 ALA 94 H -0.11 0.38 -0.31 -0.55 8.40 7.81 1h7yA12 ALA 94 HA -0.08 -0.01 0.38 -0.75 4.34 3.89 1h7yA12 ALA 94 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 1h7yA12 ILE 95 H -0.36 0.56 -0.21 -0.55 8.25 7.68 1h7yA12 ILE 95 HA -0.24 0.02 0.39 -0.75 4.18 3.59 1h7yA12 ILE 95 HB -0.47 0.13 0.13 -0.04 1.89 1.63 1h7yA12 ILE 95 HG12 -1.12 0.37 0.11 -0.04 1.49 0.81 1h7yA12 ILE 95 HG13 -0.82 -0.11 -0.01 -0.04 1.21 0.23 1h7yA12 ILE 95 HG23 -0.74 -0.03 -0.08 -0.04 0.93 0.04 1h7yA12 ILE 95 HD13 -0.11 -0.03 -0.07 -0.04 0.88 0.63 1h7yA12 LYS 96 H -0.19 0.49 -0.21 -0.55 8.42 7.97 1h7yA12 LYS 96 HA -0.12 -0.04 0.38 -0.75 4.32 3.78 1h7yA12 LYS 96 HB2 -0.07 0.20 0.21 -0.04 1.87 2.17 1h7yA12 LYS 96 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.68 1h7yA12 LYS 96 HG2 -0.06 0.07 0.16 -0.04 1.46 1.59 1h7yA12 LYS 96 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1h7yA12 LYS 96 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1h7yA12 LYS 96 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1h7yA12 LYS 96 HE2 0.07 0.09 0.08 -0.04 2.99 3.19 1h7yA12 LYS 96 HE3 -0.02 -0.08 0.11 -0.04 2.99 2.95 1h7yA12 ALA 97 H -0.09 0.52 -0.21 -0.55 8.40 8.06 1h7yA12 ALA 97 HA -0.05 -0.03 0.39 -0.75 4.34 3.89 1h7yA12 ALA 97 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45 1h7yA12 ARG 98 H -0.11 0.43 -0.25 -0.55 8.46 7.98 1h7yA12 ARG 98 HA -0.06 -0.00 0.37 -0.75 4.34 3.90 1h7yA12 ARG 98 HB2 -0.09 0.03 0.15 -0.04 1.90 1.94 1h7yA12 ARG 98 HB3 -0.15 0.13 0.18 -0.04 1.80 1.92 1h7yA12 ARG 98 HG2 -0.06 -0.04 0.10 -0.04 1.67 1.63 1h7yA12 ARG 98 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 1h7yA12 ARG 98 HD2 -0.12 -0.02 -0.05 -0.04 3.22 2.99 1h7yA12 ARG 98 HD3 -0.10 -0.00 -0.49 -0.04 3.22 2.59 1h7yA12 LEU 99 H -0.12 0.56 -0.29 -0.55 8.37 7.97 1h7yA12 LEU 99 HA -0.07 -0.08 0.41 -0.75 4.35 3.85 1h7yA12 LEU 99 HB2 -0.07 0.05 0.10 -0.04 1.64 1.68 1h7yA12 LEU 99 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 1h7yA12 LEU 99 HG -0.19 0.34 0.04 -0.04 1.64 1.79 1h7yA12 LEU 99 HD13 -0.19 -0.05 -0.13 -0.04 0.93 0.52 1h7yA12 LEU 99 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 1h7yA12 GLN 100 H -0.06 0.55 0.02 -0.55 8.47 8.44 1h7yA12 GLN 100 HA -0.03 -0.05 0.32 -0.75 4.36 3.86 1h7yA12 GLN 100 HB2 -0.04 0.07 0.15 -0.04 2.15 2.29 1h7yA12 GLN 100 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 1h7yA12 GLN 100 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 1h7yA12 GLN 100 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.32 1h7yA12 GLN 100 HE21 -0.02 0.07 0.13 -0.04 6.97 7.11 1h7yA12 GLN 100 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1h7yA12 GLU 101 H -0.04 0.30 -0.74 -0.55 8.60 7.58 1h7yA12 GLU 101 HA -0.02 0.08 0.73 -0.75 4.29 4.32 1h7yA12 GLU 101 HB2 -0.04 0.07 0.05 -0.04 2.09 2.14 1h7yA12 GLU 101 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.90 1h7yA12 GLU 101 HG2 -0.03 -0.05 -0.17 -0.04 2.34 2.05 1h7yA12 GLU 101 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1h7yA12 SER 102 H -0.04 0.21 -0.25 -0.55 8.46 7.84 1h7yA12 SER 102 HA -0.02 0.14 0.95 -0.75 4.49 4.80 1h7yA12 SER 102 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1h7yA12 SER 102 HB3 -0.04 0.24 0.29 -0.04 3.93 4.37 1h7yA12 ASN 103 H -0.04 0.11 0.19 -0.55 8.53 8.25 1h7yA12 ASN 103 HA -0.01 0.25 1.00 -0.75 4.76 5.24 1h7yA12 ASN 103 HB2 -0.01 0.07 0.00 -0.04 2.88 2.90 1h7yA12 ASN 103 HB3 -0.02 -0.02 0.20 -0.04 2.79 2.92 1h7yA12 ASN 103 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 1h7yA12 ASN 103 HD22 -0.00 0.12 0.04 -0.04 7.74 7.86 1h7yA12 PRO 104 HA -0.02 0.04 0.26 -0.51 4.44 4.21 1h7yA12 PRO 104 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 1h7yA12 PRO 104 HB3 -0.02 0.06 -0.04 -0.04 2.02 1.98 1h7yA12 PRO 104 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 1h7yA12 PRO 104 HG3 -0.01 0.15 0.02 -0.04 2.03 2.15 1h7yA12 PRO 104 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 1h7yA12 PRO 104 HD3 -0.02 0.48 -0.16 -0.04 3.65 3.91 1h7yA12 GLU 105 H -0.00 0.19 -0.32 -0.55 8.60 7.92 1h7yA12 GLU 105 HA 0.01 0.09 0.42 -0.75 4.29 4.05 1h7yA12 GLU 105 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 1h7yA12 GLU 105 HB3 0.01 0.02 -0.03 -0.04 1.99 1.96 1h7yA12 GLU 105 HG2 0.01 0.00 0.10 -0.04 2.34 2.41 1h7yA12 GLU 105 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1h7yA12 ARG 106 H 0.01 0.25 -0.79 -0.55 8.46 7.38 1h7yA12 ARG 106 HA 0.05 0.13 0.86 -0.75 4.34 4.64 1h7yA12 ARG 106 HB2 0.08 -0.06 0.14 -0.04 1.90 2.02 1h7yA12 ARG 106 HB3 0.03 0.01 -0.08 -0.04 1.80 1.73 1h7yA12 ARG 106 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 1h7yA12 ARG 106 HG3 -0.02 0.16 -0.09 -0.04 1.67 1.69 1h7yA12 ARG 106 HD2 -0.12 0.01 -0.11 -0.04 3.22 2.96 1h7yA12 ARG 106 HD3 0.09 -0.10 0.09 -0.04 3.22 3.25 1h7yA12 VAL 107 H 0.02 0.49 -0.18 -0.55 8.24 8.02 1h7yA12 VAL 107 HA 0.03 0.08 0.52 -0.75 4.13 4.01 1h7yA12 VAL 107 HB 0.01 0.14 0.20 -0.04 2.12 2.44 1h7yA12 VAL 107 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1h7yA12 VAL 107 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.96 1h7yA12 PRO 108 HA 0.05 0.13 0.50 -0.51 4.44 4.61 1h7yA12 PRO 108 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1h7yA12 PRO 108 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1h7yA12 PRO 108 HG2 0.03 0.05 0.07 -0.04 2.03 2.15 1h7yA12 PRO 108 HG3 0.02 0.10 0.06 -0.04 2.03 2.18 1h7yA12 PRO 108 HD2 0.04 0.04 -0.15 -0.04 3.68 3.57 1h7yA12 PRO 108 HD3 0.03 0.23 0.16 -0.04 3.65 4.03 1h7yA12 VAL 109 H 0.06 0.22 -0.11 -0.55 8.24 7.86 1h7yA12 VAL 109 HA 0.04 0.05 0.37 -0.75 4.13 3.83 1h7yA12 VAL 109 HB 0.06 0.04 0.01 -0.04 2.12 2.19 1h7yA12 VAL 109 HG13 0.04 0.04 0.07 -0.04 0.97 1.08 1h7yA12 VAL 109 HG23 0.09 0.01 0.02 -0.04 0.95 1.03 1h7yA12 PHE 110 H 0.20 0.30 -0.42 -0.55 8.34 7.86 1h7yA12 PHE 110 HA 0.03 0.00 0.41 -0.75 4.62 4.31 1h7yA12 PHE 110 HB2 0.03 -0.01 0.13 -0.04 3.15 3.25 1h7yA12 PHE 110 HB3 0.01 0.21 0.15 -0.04 3.06 3.39 1h7yA12 PHE 110 HD2 0.04 0.04 -0.14 -0.04 7.28 7.18 1h7yA12 PHE 110 HE2 0.14 -0.05 0.01 -0.04 7.38 7.43 1h7yA12 PHE 110 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 1h7yA12 GLU 111 H 0.19 0.30 -0.38 -0.55 8.60 8.17 1h7yA12 GLU 111 HA 0.07 0.02 0.42 -0.75 4.29 4.05 1h7yA12 GLU 111 HB2 0.12 0.19 0.22 -0.04 2.09 2.58 1h7yA12 GLU 111 HB3 0.06 0.02 0.22 -0.04 1.99 2.25 1h7yA12 GLU 111 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 1h7yA12 GLU 111 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1h7yA12 LYS 112 H 0.02 0.58 -0.03 -0.55 8.42 8.43 1h7yA12 LYS 112 HA -0.00 0.01 0.42 -0.75 4.32 4.00 1h7yA12 LYS 112 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 1h7yA12 LYS 112 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1h7yA12 LYS 112 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1h7yA12 LYS 112 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 1h7yA12 LYS 112 HD2 0.01 0.01 -0.00 -0.04 1.69 1.68 1h7yA12 LYS 112 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1h7yA12 LYS 112 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1h7yA12 LYS 112 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1h7yA12 ASN 113 H -0.06 0.54 -0.18 -0.55 8.53 8.29 1h7yA12 ASN 113 HA -0.01 -0.01 0.38 -0.75 4.76 4.36 1h7yA12 ASN 113 HB2 -0.15 0.18 0.18 -0.04 2.88 3.05 1h7yA12 ASN 113 HB3 -0.17 -0.10 -0.05 -0.04 2.79 2.43 1h7yA12 ASN 113 HD21 -0.01 0.28 0.11 -0.04 7.03 7.38 1h7yA12 ASN 113 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1h7yA12 ALA 114 H -0.27 0.58 -0.29 -0.55 8.40 7.87 1h7yA12 ALA 114 HA 0.02 -0.03 0.47 -0.75 4.34 4.05 1h7yA12 ALA 114 HB3 -0.17 0.04 0.12 -0.04 1.41 1.35 1h7yA12 ILE 115 H -0.02 0.44 -0.29 -0.55 8.25 7.83 1h7yA12 ILE 115 HA 0.04 0.02 0.49 -0.75 4.18 3.97 1h7yA12 ILE 115 HB 0.01 0.15 0.29 -0.04 1.89 2.30 1h7yA12 ILE 115 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1h7yA12 ILE 115 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 1h7yA12 ILE 115 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1h7yA12 ILE 115 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1h7yA12 GLY 116 H 0.03 0.59 -0.01 -0.55 8.43 8.50 1h7yA12 GLY 116 HA2 0.03 0.06 0.29 -0.51 4.01 3.89 1h7yA12 GLY 116 HA3 0.01 0.02 0.41 -0.51 4.01 3.95 1h7yA12 PHE 117 H 0.19 0.36 -0.46 -0.55 8.34 7.88 1h7yA12 PHE 117 HA -0.06 0.03 0.43 -0.75 4.62 4.27 1h7yA12 PHE 117 HB2 -0.05 0.19 0.17 -0.04 3.15 3.42 1h7yA12 PHE 117 HB3 0.05 0.04 -0.02 -0.04 3.06 3.08 1h7yA12 PHE 117 HD2 -0.07 0.04 -0.06 -0.04 7.28 7.14 1h7yA12 PHE 117 HE2 -0.08 -0.03 -0.07 -0.04 7.38 7.16 1h7yA12 PHE 117 HZ -0.02 -0.00 -0.09 -0.04 7.32 7.17 1h7yA12 VAL 118 H 0.15 0.53 -0.12 -0.55 8.24 8.25 1h7yA12 VAL 118 HA 0.06 0.03 0.46 -0.75 4.13 3.93 1h7yA12 VAL 118 HB 0.08 0.12 0.16 -0.04 2.12 2.44 1h7yA12 VAL 118 HG13 0.16 -0.03 -0.02 -0.04 0.97 1.04 1h7yA12 VAL 118 HG23 0.18 -0.02 0.06 -0.04 0.95 1.13 1h7yA12 LYS 119 H 0.02 0.46 -0.27 -0.55 8.42 8.08 1h7yA12 LYS 119 HA 0.00 0.03 0.47 -0.75 4.32 4.07 1h7yA12 LYS 119 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1h7yA12 LYS 119 HB3 -0.00 0.08 0.14 -0.04 1.79 1.97 1h7yA12 LYS 119 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 1h7yA12 LYS 119 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 1h7yA12 LYS 119 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 1h7yA12 LYS 119 HD3 -0.04 0.15 -0.35 -0.04 1.68 1.41 1h7yA12 LYS 119 HE2 -0.03 -0.04 -0.42 -0.04 2.99 2.45 1h7yA12 LYS 119 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1h7yA12 LYS 120 H -0.10 0.42 -0.28 -0.55 8.42 7.91 1h7yA12 LYS 120 HA -0.07 0.07 0.56 -0.75 4.32 4.13 1h7yA12 LYS 120 HB2 -0.14 -0.05 0.07 -0.04 1.87 1.71 1h7yA12 LYS 120 HB3 -0.12 0.01 0.09 -0.04 1.79 1.72 1h7yA12 LYS 120 HG2 -0.31 0.15 0.25 -0.04 1.46 1.52 1h7yA12 LYS 120 HG3 -0.46 -0.02 -0.20 -0.04 1.46 0.74 1h7yA12 LYS 120 HD2 -0.25 0.00 -0.07 -0.04 1.69 1.33 1h7yA12 LYS 120 HD3 -0.95 -0.10 -0.04 -0.04 1.68 0.55 1h7yA12 LYS 120 HE2 -0.49 -0.06 -0.06 -0.04 2.99 2.34 1h7yA12 LYS 120 HE3 -0.30 0.02 -0.07 -0.04 2.99 2.60 1h7yA12 ILE 121 H -0.21 0.26 -0.43 -0.55 8.25 7.31 1h7yA12 ILE 121 HA -0.50 0.10 0.52 -0.75 4.18 3.56 1h7yA12 ILE 121 HB -0.35 0.31 0.16 -0.04 1.89 1.97 1h7yA12 ILE 121 HG12 -0.76 -0.01 -0.05 -0.04 1.49 0.63 1h7yA12 ILE 121 HG13 -1.66 0.00 0.00 -0.04 1.21 -0.49 1h7yA12 ILE 121 HG23 -0.81 -0.00 -0.15 -0.04 0.93 -0.07 1h7yA12 ILE 121 HD13 -0.49 0.00 -0.06 -0.04 0.88 0.28 1h7yA12 LEU 122 H -0.19 0.50 -0.10 -0.55 8.37 8.03 1h7yA12 LEU 122 HA -0.10 -0.05 0.31 -0.75 4.35 3.76 1h7yA12 LEU 122 HB2 0.02 0.10 0.03 -0.04 1.64 1.75 1h7yA12 LEU 122 HB3 0.12 -0.07 0.05 -0.04 1.64 1.69 1h7yA12 LEU 122 HG -0.04 0.15 0.18 -0.04 1.64 1.88 1h7yA12 LEU 122 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 1h7yA12 LEU 122 HD23 0.36 -0.04 0.01 -0.04 0.89 1.18 1h7yA12 ALA 123 H -0.04 0.16 -0.85 -0.55 8.40 7.13 1h7yA12 ALA 123 HA 0.04 -0.01 0.33 -0.75 4.34 3.94 1h7yA12 ALA 123 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1h7yA12 ASN 124 H 0.10 0.37 -0.33 -0.55 8.53 8.12 1h7yA12 ASN 124 HA 0.10 0.15 0.87 -0.75 4.76 5.12 1h7yA12 ASN 124 HB2 0.06 0.04 0.16 -0.04 2.88 3.10 1h7yA12 ASN 124 HB3 0.02 -0.06 0.12 -0.04 2.79 2.83 1h7yA12 ASN 124 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1h7yA12 ASN 124 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.65 1h7yA12 PHE 125 H 0.25 0.36 -0.15 -0.55 8.34 8.24 1h7yA12 PHE 125 HA 0.22 0.14 0.39 -0.75 4.62 4.62 1h7yA12 PHE 125 HB2 0.09 0.12 0.14 -0.04 3.15 3.45 1h7yA12 PHE 125 HB3 0.18 -0.03 -0.02 -0.04 3.06 3.14 1h7yA12 PHE 125 HD2 0.21 -0.00 -0.02 -0.04 7.28 7.43 1h7yA12 PHE 125 HE2 -0.21 0.03 -0.09 -0.04 7.38 7.07 1h7yA12 PHE 125 HZ -3.18 -0.01 -0.08 -0.04 7.32 4.02 1h7yA12 LYS 126 H 0.24 0.14 -0.05 -0.55 8.42 8.20 1h7yA12 LYS 126 HA 0.03 0.05 0.37 -0.75 4.32 4.03 1h7yA12 LYS 126 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 1h7yA12 LYS 126 HB3 0.07 -0.02 0.12 -0.04 1.79 1.91 1h7yA12 LYS 126 HG2 0.06 0.02 0.02 -0.04 1.46 1.51 1h7yA12 LYS 126 HG3 0.06 -0.14 -0.09 -0.04 1.46 1.25 1h7yA12 LYS 126 HD2 -0.01 0.02 -0.16 -0.04 1.69 1.50 1h7yA12 LYS 126 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1h7yA12 LYS 126 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1h7yA12 LYS 126 HE3 -0.00 0.04 -0.24 -0.04 2.99 2.74 1h7yA12 ASP 127 H 0.10 0.04 -0.71 -0.55 8.40 7.28 1h7yA12 ASP 127 HA -0.04 0.07 0.56 -0.75 4.63 4.47 1h7yA12 ASP 127 HB2 -0.02 -0.10 0.08 -0.04 2.71 2.63 1h7yA12 ASP 127 HB3 -0.21 0.06 -0.02 -0.04 2.70 2.49 1h7yA12 TYR 128 H 0.20 0.30 -0.10 -0.55 8.29 8.14 1h7yA12 TYR 128 HA -0.02 0.10 0.52 -0.75 4.56 4.40 1h7yA12 TYR 128 HB2 0.08 0.02 0.19 -0.04 3.06 3.31 1h7yA12 TYR 128 HB3 0.08 -0.03 0.03 -0.04 2.98 3.03 1h7yA12 TYR 128 HD2 -0.07 0.11 -0.12 -0.04 7.15 7.02 1h7yA12 TYR 128 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 1h7yA12 ASP 129 H 0.05 0.26 -0.22 -0.55 8.40 7.95 1h7yA12 ASP 129 HA -0.79 -0.04 0.34 -0.75 4.63 3.39 1h7yA12 ASP 129 HB2 -0.01 0.20 -0.38 -0.04 2.71 2.48 1h7yA12 ASP 129 HB3 -0.27 -0.08 0.06 -0.04 2.70 2.37 1h7yA12 PHE 130 H -0.83 0.16 0.16 -0.55 8.34 7.28 1h7yA12 PHE 130 HA 0.17 0.23 0.94 -0.75 4.62 5.21 1h7yA12 PHE 130 HB2 0.13 -0.03 -0.01 -0.04 3.15 3.20 1h7yA12 PHE 130 HB3 0.38 0.00 -0.02 -0.04 3.06 3.38 1h7yA12 PHE 130 HD2 -0.15 0.20 -0.41 -0.04 7.28 6.88 1h7yA12 PHE 130 HE2 -0.46 -0.02 -0.10 -0.04 7.38 6.75 1h7yA12 PHE 130 HZ -0.45 -0.05 -0.10 -0.04 7.32 6.68 1h7yA12 TYR 131 H 0.31 0.46 0.24 -0.55 8.29 8.76 1h7yA12 TYR 131 HA 0.07 0.19 0.99 -0.75 4.56 5.05 1h7yA12 TYR 131 HB2 0.01 0.27 0.14 -0.04 3.06 3.44 1h7yA12 TYR 131 HB3 0.04 -0.03 0.10 -0.04 2.98 3.05 1h7yA12 TYR 131 HD2 0.00 0.05 -0.18 -0.04 7.15 6.98 1h7yA12 TYR 131 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.66 1h7yA12 ILE 132 H 0.26 0.32 0.34 -0.55 8.25 8.63 1h7yA12 ILE 132 HA 0.12 0.06 0.75 -0.75 4.18 4.36 1h7yA12 ILE 132 HB 0.12 -0.00 -0.25 -0.04 1.89 1.71 1h7yA12 ILE 132 HG12 0.07 0.06 0.05 -0.04 1.49 1.63 1h7yA12 ILE 132 HG13 0.07 -0.10 0.16 -0.04 1.21 1.29 1h7yA12 ILE 132 HG23 0.09 -0.03 -0.05 -0.04 0.93 0.90 1h7yA12 ILE 132 HD13 0.09 0.02 -0.23 -0.04 0.88 0.71 1h7yA12 GLY 133 H 0.08 0.06 0.18 -0.55 8.43 8.20 1h7yA12 GLY 133 HA2 0.07 -0.03 0.50 -0.51 4.01 4.04 1h7yA12 GLY 133 HA3 0.12 0.24 0.71 -0.51 4.01 4.57 1h7yA12 GLU 134 H 0.08 0.43 0.27 -0.55 8.60 8.83 1h7yA12 GLU 134 HA 0.06 0.17 0.45 -0.75 4.29 4.22 1h7yA12 GLU 134 HB2 0.09 0.25 0.21 -0.04 2.09 2.59 1h7yA12 GLU 134 HB3 0.05 -0.09 0.04 -0.04 1.99 1.95 1h7yA12 GLU 134 HG2 0.05 -0.10 -0.03 -0.04 2.34 2.22 1h7yA12 GLU 134 HG3 0.05 0.01 0.12 -0.04 2.34 2.47 1h7yA12 SER 135 H 0.04 0.06 -0.25 -0.55 8.46 7.77 1h7yA12 SER 135 HA 0.02 0.06 0.31 -0.75 4.49 4.13 1h7yA12 SER 135 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 1h7yA12 SER 135 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.85 1h7yA12 MET 136 H 0.04 0.11 -0.46 -0.55 8.47 7.61 1h7yA12 MET 136 HA 0.05 0.02 0.21 -0.75 4.52 4.04 1h7yA12 MET 136 HB2 0.03 0.26 -0.36 -0.04 2.15 2.04 1h7yA12 MET 136 HB3 0.03 -0.11 0.24 -0.04 2.03 2.16 1h7yA12 MET 136 HG2 0.05 0.06 -0.03 -0.04 2.63 2.67 1h7yA12 MET 136 HG3 0.04 0.08 -0.10 -0.04 2.56 2.54 1h7yA12 MET 136 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 1h7yA12 ASP 137 H 0.02 0.03 -0.14 -0.55 8.40 7.76 1h7yA12 ASP 137 HA -0.02 0.29 0.91 -0.75 4.63 5.06 1h7yA12 ASP 137 HB2 -0.00 0.08 -0.16 -0.04 2.71 2.58 1h7yA12 ASP 137 HB3 -0.02 -0.14 -0.07 -0.04 2.70 2.42 1h7yA12 PRO 138 HA -0.08 0.17 0.41 -0.51 4.44 4.42 1h7yA12 PRO 138 HB2 -0.56 0.02 -0.01 -0.04 2.28 1.70 1h7yA12 PRO 138 HB3 -0.54 0.04 0.07 -0.04 2.02 1.54 1h7yA12 PRO 138 HG2 -0.23 0.02 0.03 -0.04 2.03 1.82 1h7yA12 PRO 138 HG3 -0.26 0.06 0.06 -0.04 2.03 1.86 1h7yA12 PRO 138 HD2 -0.08 0.08 0.21 -0.04 3.68 3.85 1h7yA12 PRO 138 HD3 -0.06 0.29 0.21 -0.04 3.65 4.05 1h7yA12 ASP 139 H -0.08 0.09 -0.32 -0.55 8.40 7.55 1h7yA12 ASP 139 HA -0.02 0.08 0.29 -0.75 4.63 4.23 1h7yA12 ASP 139 HB2 -0.03 -0.02 -0.04 -0.04 2.71 2.58 1h7yA12 ASP 139 HB3 0.00 0.01 -0.07 -0.04 2.70 2.60 1h7yA12 ALA 140 H -0.06 0.20 -0.77 -0.55 8.40 7.22 1h7yA12 ALA 140 HA -0.09 0.02 0.61 -0.75 4.34 4.13 1h7yA12 ALA 140 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.27 1h7yA12 MET 141 H -0.37 -0.01 0.08 -0.55 8.47 7.63 1h7yA12 MET 141 HA -0.83 0.06 0.41 -0.75 4.52 3.41 1h7yA12 MET 141 HB2 -0.29 0.06 -0.01 -0.04 2.15 1.87 1h7yA12 MET 141 HB3 -1.24 -0.01 0.09 -0.04 2.03 0.82 1h7yA12 MET 141 HG2 -0.12 -0.05 0.12 -0.04 2.63 2.55 1h7yA12 MET 141 HG3 -0.11 -0.05 0.14 -0.04 2.56 2.49 1h7yA12 MET 141 HE3 0.05 0.05 -0.24 -0.04 2.10 1.93 1h7yA12 VAL 142 H -0.13 0.06 0.18 -0.55 8.24 7.80 1h7yA12 VAL 142 HA 0.05 0.14 0.68 -0.75 4.13 4.24 1h7yA12 VAL 142 HB 0.20 0.23 0.14 -0.04 2.12 2.65 1h7yA12 VAL 142 HG13 0.10 -0.00 0.03 -0.04 0.97 1.05 1h7yA12 VAL 142 HG23 0.21 -0.04 -0.06 -0.04 0.95 1.02 1h7yA12 VAL 143 H 0.08 0.18 0.05 -0.55 8.24 8.00 1h7yA12 VAL 143 HA -0.14 0.22 0.85 -0.75 4.13 4.31 1h7yA12 VAL 143 HB -0.15 -0.06 0.01 -0.04 2.12 1.87 1h7yA12 VAL 143 HG13 -1.15 -0.07 -0.01 -0.04 0.97 -0.29 1h7yA12 VAL 143 HG23 -0.26 -0.00 -0.10 -0.04 0.95 0.55 1h7yA12 LEU 144 H -0.05 0.14 0.25 -0.55 8.37 8.17 1h7yA12 LEU 144 HA 0.22 0.30 0.98 -0.75 4.35 5.10 1h7yA12 LEU 144 HB2 0.18 -0.14 0.10 -0.04 1.64 1.74 1h7yA12 LEU 144 HB3 0.33 0.21 0.09 -0.04 1.64 2.23 1h7yA12 LEU 144 HG 0.13 -0.07 -0.07 -0.04 1.64 1.60 1h7yA12 LEU 144 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1h7yA12 LEU 144 HD23 0.31 0.10 -0.31 -0.04 0.89 0.95 1h7yA12 MET 145 H 0.15 0.46 0.20 -0.55 8.47 8.74 1h7yA12 MET 145 HA -0.29 0.16 0.93 -0.75 4.52 4.56 1h7yA12 MET 145 HB2 0.04 0.00 0.04 -0.04 2.15 2.18 1h7yA12 MET 145 HB3 -0.16 -0.00 -0.10 -0.04 2.03 1.73 1h7yA12 MET 145 HG2 -0.29 0.03 -0.21 -0.04 2.63 2.12 1h7yA12 MET 145 HG3 -0.50 -0.04 -0.18 -0.04 2.56 1.80 1h7yA12 MET 145 HE3 -0.69 -0.01 -0.10 -0.04 2.10 1.25 1h7yA12 ASN 146 H -0.59 0.50 0.32 -0.55 8.53 8.21 1h7yA12 ASN 146 HA -0.28 0.25 0.73 -0.75 4.76 4.70 1h7yA12 ASN 146 HB2 -0.65 0.10 -0.25 -0.04 2.88 2.04 1h7yA12 ASN 146 HB3 -0.39 -0.07 -0.12 -0.04 2.79 2.17 1h7yA12 ASN 146 HD21 -0.45 0.25 -0.19 -0.04 7.03 6.60 1h7yA12 ASN 146 HD22 -0.25 -0.05 -0.00 -0.04 7.74 7.39 1h7yA12 TYR 147 H 0.01 0.20 0.13 -0.55 8.29 8.08 1h7yA12 TYR 147 HA 0.13 0.10 0.69 -0.75 4.56 4.72 1h7yA12 TYR 147 HB2 -0.01 0.02 0.15 -0.04 3.06 3.17 1h7yA12 TYR 147 HB3 0.02 -0.06 -0.07 -0.04 2.98 2.83 1h7yA12 TYR 147 HD2 0.01 -0.07 -0.40 -0.04 7.15 6.64 1h7yA12 TYR 147 HE2 0.00 0.03 -0.23 -0.04 6.85 6.61 1h7yA12 ARG 148 H 0.29 0.44 0.25 -0.55 8.46 8.88 1h7yA12 ARG 148 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1h7yA12 ARG 148 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 1h7yA12 ARG 148 HB3 -0.07 -0.22 0.19 -0.04 1.80 1.67 1h7yA12 ARG 148 HG2 -0.79 0.08 0.02 -0.04 1.67 0.94 1h7yA12 ARG 148 HG3 -0.53 0.05 0.02 -0.04 1.67 1.18 1h7yA12 ARG 148 HD2 -0.15 -0.12 0.11 -0.04 3.22 3.02 1h7yA12 ARG 148 HD3 -0.29 0.04 0.01 -0.04 3.22 2.94 1h7yA12 GLU 149 H -0.04 0.12 0.13 -0.55 8.60 8.26 1h7yA12 GLU 149 HA 0.00 0.15 0.36 -0.75 4.29 4.05 1h7yA12 GLU 149 HB2 -0.03 -0.06 0.15 -0.04 2.09 2.11 1h7yA12 GLU 149 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.91 1h7yA12 GLU 149 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 1h7yA12 GLU 149 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.30 1h7yA12 ASP 150 H 0.00 -0.03 -0.30 -0.55 8.40 7.52 1h7yA12 ASP 150 HA -0.01 0.09 0.34 -0.75 4.63 4.30 1h7yA12 ASP 150 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 1h7yA12 ASP 150 HB3 0.03 -0.27 0.04 -0.04 2.70 2.45 1h7yA12 GLY 151 H 0.06 0.02 -0.26 -0.55 8.43 7.70 1h7yA12 GLY 151 HA2 -0.10 0.26 0.79 -0.51 4.01 4.46 1h7yA12 GLY 151 HA3 -0.07 0.10 0.22 -0.51 4.01 3.75 1h7yA12 ILE 152 H -0.04 0.04 -0.30 -0.55 8.25 7.40 1h7yA12 ILE 152 HA -0.29 0.26 0.83 -0.75 4.18 4.22 1h7yA12 ILE 152 HB -0.02 0.01 0.13 -0.04 1.89 1.96 1h7yA12 ILE 152 HG12 0.00 -0.04 -0.16 -0.04 1.49 1.24 1h7yA12 ILE 152 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.11 1h7yA12 ILE 152 HG23 -0.10 0.02 -0.16 -0.04 0.93 0.65 1h7yA12 ILE 152 HD13 -0.05 -0.02 -0.22 -0.04 0.88 0.55 1h7yA12 THR 153 H 0.18 -0.09 -0.14 -0.55 8.28 7.68 1h7yA12 THR 153 HA 0.17 0.33 0.97 -0.75 4.39 5.10 1h7yA12 THR 153 HB 0.10 -0.21 0.16 -0.04 4.32 4.33 1h7yA12 THR 153 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 1h7yA12 PRO 154 HA -0.39 0.14 0.45 -0.51 4.44 4.13 1h7yA12 PRO 154 HB2 -0.21 -0.02 -0.06 -0.04 2.28 1.95 1h7yA12 PRO 154 HB3 -0.64 0.05 -0.04 -0.04 2.02 1.35 1h7yA12 PRO 154 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1h7yA12 PRO 154 HG3 0.11 0.04 -0.00 -0.04 2.03 2.14 1h7yA12 PRO 154 HD2 0.13 0.14 0.29 -0.04 3.68 4.20 1h7yA12 PRO 154 HD3 0.36 0.32 -0.08 -0.04 3.65 4.22 1h7yA12 TYR 155 H -0.13 0.56 0.33 -0.55 8.29 8.50 1h7yA12 TYR 155 HA -0.01 0.09 0.82 -0.75 4.56 4.70 1h7yA12 TYR 155 HB2 0.04 -0.00 -0.10 -0.04 3.06 2.96 1h7yA12 TYR 155 HB3 0.01 -0.02 -0.25 -0.04 2.98 2.68 1h7yA12 TYR 155 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1h7yA12 TYR 155 HE2 0.05 -0.03 -0.41 -0.04 6.85 6.42 1h7yA12 MET 156 H 0.09 0.47 0.18 -0.55 8.47 8.67 1h7yA12 MET 156 HA -0.29 0.38 0.94 -0.75 4.52 4.80 1h7yA12 MET 156 HB2 0.22 -0.04 -0.05 -0.04 2.15 2.24 1h7yA12 MET 156 HB3 -0.27 0.02 -0.05 -0.04 2.03 1.69 1h7yA12 MET 156 HG2 -0.18 -0.04 -0.19 -0.04 2.63 2.18 1h7yA12 MET 156 HG3 0.03 0.22 0.07 -0.04 2.56 2.84 1h7yA12 MET 156 HE3 -0.18 -0.03 -0.07 -0.04 2.10 1.77 1h7yA12 ILE 157 H -0.30 0.26 0.23 -0.55 8.25 7.89 1h7yA12 ILE 157 HA 0.21 0.19 0.95 -0.75 4.18 4.78 1h7yA12 ILE 157 HB 0.05 -0.05 0.09 -0.04 1.89 1.94 1h7yA12 ILE 157 HG12 0.32 0.05 -0.33 -0.04 1.49 1.49 1h7yA12 ILE 157 HG13 -0.04 0.16 -0.22 -0.04 1.21 1.07 1h7yA12 ILE 157 HG23 0.11 -0.03 -0.18 -0.04 0.93 0.79 1h7yA12 ILE 157 HD13 0.43 -0.01 -0.11 -0.04 0.88 1.15 1h7yA12 PHE 158 H 0.35 0.53 0.10 -0.55 8.34 8.77 1h7yA12 PHE 158 HA 0.14 0.14 0.82 -0.75 4.62 4.97 1h7yA12 PHE 158 HB2 0.08 -0.01 0.01 -0.04 3.15 3.19 1h7yA12 PHE 158 HB3 0.08 0.06 -0.09 -0.04 3.06 3.06 1h7yA12 PHE 158 HD2 0.06 0.11 -0.18 -0.04 7.28 7.23 1h7yA12 PHE 158 HE2 0.04 0.02 -0.22 -0.04 7.38 7.18 1h7yA12 PHE 158 HZ 0.04 0.03 -0.12 -0.04 7.32 7.23 1h7yA12 PHE 159 H 0.44 0.17 0.01 -0.55 8.34 8.41 1h7yA12 PHE 159 HA 0.04 0.04 0.41 -0.75 4.62 4.35 1h7yA12 PHE 159 HB2 0.16 0.03 0.10 -0.04 3.15 3.40 1h7yA12 PHE 159 HB3 0.25 -0.17 -0.05 -0.04 3.06 3.05 1h7yA12 PHE 159 HD2 0.21 -0.01 0.02 -0.04 7.28 7.45 1h7yA12 PHE 159 HE2 -0.13 0.04 -0.01 -0.04 7.38 7.24 1h7yA12 PHE 159 HZ -0.06 0.03 0.01 -0.04 7.32 7.26 1h7yA12 LYS 160 H 0.06 0.46 0.35 -0.55 8.42 8.73 1h7yA12 LYS 160 HA 0.02 0.09 0.34 -0.75 4.32 4.02 1h7yA12 LYS 160 HB2 0.11 -0.06 -0.25 -0.04 1.87 1.64 1h7yA12 LYS 160 HB3 0.12 -0.04 0.07 -0.04 1.79 1.90 1h7yA12 LYS 160 HG2 -0.04 0.09 -0.10 -0.04 1.46 1.37 1h7yA12 LYS 160 HG3 -0.10 -0.04 -0.10 -0.04 1.46 1.17 1h7yA12 LYS 160 HD2 0.11 -0.00 -0.08 -0.04 1.69 1.68 1h7yA12 LYS 160 HD3 0.09 -0.01 -0.09 -0.04 1.68 1.63 1h7yA12 LYS 160 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 1h7yA12 LYS 160 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1h7yA12 ASP 161 H 0.29 0.09 -0.02 -0.55 8.40 8.22 1h7yA12 ASP 161 HA 0.05 0.09 0.35 -0.75 4.63 4.36 1h7yA12 ASP 161 HB2 0.22 -0.09 0.06 -0.04 2.71 2.85 1h7yA12 ASP 161 HB3 -0.15 0.06 0.00 -0.04 2.70 2.57 1h7yA12 GLY 162 H 0.32 -0.01 -0.55 -0.55 8.43 7.65 1h7yA12 GLY 162 HA2 0.21 -0.07 0.31 -0.51 4.01 3.96 1h7yA12 GLY 162 HA3 0.13 0.07 0.59 -0.51 4.01 4.29 1h7yA12 LEU 163 H 0.08 0.59 -0.63 -0.55 8.37 7.86 1h7yA12 LEU 163 HA 0.09 0.05 0.45 -0.75 4.35 4.18 1h7yA12 LEU 163 HB2 0.12 0.05 -0.24 -0.04 1.64 1.53 1h7yA12 LEU 163 HB3 0.04 0.10 0.03 -0.04 1.64 1.76 1h7yA12 LEU 163 HG 0.24 -0.04 -0.24 -0.04 1.64 1.56 1h7yA12 LEU 163 HD13 -0.21 -0.02 -0.21 -0.04 0.93 0.45 1h7yA12 LEU 163 HD23 -0.13 -0.02 -0.32 -0.04 0.89 0.38 1h7yA12 VAL 164 H 0.04 0.35 0.21 -0.55 8.24 8.28 1h7yA12 VAL 164 HA -0.00 0.21 0.95 -0.75 4.13 4.53 1h7yA12 VAL 164 HB -0.06 0.04 -0.07 -0.04 2.12 1.99 1h7yA12 VAL 164 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 1h7yA12 VAL 164 HG23 -0.02 -0.04 -0.01 -0.04 0.95 0.84 1h7yA12 SER 165 H -0.09 0.17 0.14 -0.55 8.46 8.14 1h7yA12 SER 165 HA -1.00 0.19 0.81 -0.75 4.49 3.73 1h7yA12 SER 165 HB2 -0.33 -0.02 -0.01 -0.04 3.95 3.54 1h7yA12 SER 165 HB3 -0.03 0.01 0.04 -0.04 3.93 3.90 1h7yA12 GLU 166 H -0.40 0.60 0.31 -0.55 8.60 8.57 1h7yA12 GLU 166 HA -0.12 0.14 0.95 -0.75 4.29 4.51 1h7yA12 GLU 166 HB2 -0.10 -0.02 -0.14 -0.04 2.09 1.79 1h7yA12 GLU 166 HB3 -0.11 0.00 0.05 -0.04 1.99 1.90 1h7yA12 GLU 166 HG2 -0.06 -0.02 -0.08 -0.04 2.34 2.15 1h7yA12 GLU 166 HG3 -0.07 0.18 -0.20 -0.04 2.34 2.20 1h7yA12 LYS 167 H -0.08 0.15 0.12 -0.55 8.42 8.05 1h7yA12 LYS 167 HA -0.01 -0.02 0.42 -0.75 4.32 3.95 1h7yA12 LYS 167 HB2 -0.07 0.01 0.12 -0.04 1.87 1.89 1h7yA12 LYS 167 HB3 -0.12 0.02 0.14 -0.04 1.79 1.78 1h7yA12 LYS 167 HG2 -0.26 0.02 -0.07 -0.04 1.46 1.11 1h7yA12 LYS 167 HG3 -0.30 -0.01 -0.10 -0.04 1.46 1.00 1h7yA12 LYS 167 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1h7yA12 LYS 167 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.57 1h7yA12 LYS 167 HE2 -0.15 -0.00 -0.03 -0.04 2.99 2.77 1h7yA12 LYS 167 HE3 0.16 0.02 -0.03 -0.04 2.99 3.11 1h7yA12 PHE 168 H 0.25 0.15 0.19 -0.55 8.34 8.38 1h7yA12 PHE 168 HA -0.02 0.06 0.19 -0.75 4.62 4.10 1h7yA12 PHE 168 HB2 -0.00 -0.03 0.06 -0.04 3.15 3.14 1h7yA12 PHE 168 HB3 -0.01 0.24 0.19 -0.04 3.06 3.43 1h7yA12 PHE 168 HD2 -0.01 0.00 0.05 -0.04 7.28 7.28 1h7yA12 PHE 168 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.31 1h7yA12 PHE 168 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25