============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 4.559 -5.108 2.869 -99.200 -91.000 TYR 23 0.840 -21.065 6.320 3.756 -99.200 -91.000 PHE 33 1.000 -13.439 -1.256 6.919 -99.200 -91.000 PHE 39 1.000 -6.008 1.509 6.125 -99.200 -91.000 HIS 40 0.900 2.292 -0.341 4.653 -99.200 -91.000 PHE 45 1.000 4.644 -9.909 -2.285 -99.200 -91.000 TYR 68 0.840 13.083 6.412 -10.596 -99.200 -91.000 HIS 71 0.900 5.129 14.803 -9.980 -99.200 -91.000 PHE 81 1.000 -9.779 -6.085 -9.496 -99.200 -91.000 TYR 86 0.840 -19.939 -13.005 -5.336 -99.200 -91.000 TRP 91 1.040 -9.212 -3.560 -5.468 -99.200 -91.000 TRP6 91 1.020 -8.996 -2.161 -7.353 -99.200 -91.000 PHE 116 1.000 13.565 -10.800 -4.772 -99.200 -91.000 PHE 122 1.000 2.823 -0.575 -9.244 -99.200 -91.000 HIS 125 0.900 -3.457 -2.983 -6.087 -99.200 -91.000 PHE 133 1.000 -20.645 -12.961 7.795 -99.200 -91.000 PHE 152 1.000 -10.223 8.215 -0.085 -99.200 -91.000 PHE 155 1.000 0.864 10.236 -1.128 -99.200 -91.000 TYR 174 0.840 1.611 -6.868 7.971 -99.200 -91.000 PHE 180 1.000 16.455 2.611 3.136 -99.200 -91.000 HIS 185 0.900 14.651 18.833 11.387 -99.200 -91.000 HIS 186 0.900 7.887 13.140 12.647 -99.200 -91.000 HIS 187 0.900 6.255 15.503 18.460 -99.200 -91.000 HIS 188 0.900 9.619 21.017 13.501 -99.200 -91.000 HIS 189 0.900 9.392 21.001 22.204 -99.200 -91.000 HIS 190 0.900 7.552 27.459 20.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fyhA12 MET 1 HA 0.00 -0.04 0.11 -0.75 4.52 3.84 2fyhA12 MET 1 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2fyhA12 MET 1 HB3 -0.00 -0.08 0.18 -0.04 2.03 2.08 2fyhA12 MET 1 HG2 -0.00 -0.12 0.27 -0.04 2.63 2.74 2fyhA12 MET 1 HG3 -0.01 -0.02 0.07 -0.04 2.56 2.56 2fyhA12 MET 1 HE3 0.00 -0.06 -0.27 -0.04 2.10 1.73 2fyhA12 ARG 2 H 0.03 0.47 0.24 -0.55 8.46 8.64 2fyhA12 ARG 2 HA -0.00 0.07 0.39 -0.75 4.34 4.04 2fyhA12 ARG 2 HB2 0.07 0.22 0.31 -0.04 1.90 2.46 2fyhA12 ARG 2 HB3 0.11 -0.05 0.12 -0.04 1.80 1.94 2fyhA12 ARG 2 HG2 0.24 -0.07 0.03 -0.04 1.67 1.82 2fyhA12 ARG 2 HG3 0.09 0.03 0.04 -0.04 1.67 1.79 2fyhA12 ARG 2 HD2 0.10 -0.02 0.02 -0.04 3.22 3.28 2fyhA12 ARG 2 HD3 0.21 -0.01 0.00 -0.04 3.22 3.37 2fyhA12 ALA 3 H -0.05 0.72 0.57 -0.55 8.40 9.08 2fyhA12 ALA 3 HA 0.01 0.15 0.88 -0.75 4.34 4.62 2fyhA12 ALA 3 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2fyhA12 PHE 4 H -0.18 0.63 0.35 -0.55 8.34 8.59 2fyhA12 PHE 4 HA -0.15 0.00 0.57 -0.75 4.62 4.28 2fyhA12 PHE 4 HB2 0.03 0.13 0.14 -0.04 3.15 3.41 2fyhA12 PHE 4 HB3 -0.20 0.03 -0.19 -0.04 3.06 2.66 2fyhA12 PHE 4 HD2 0.00 0.09 -0.28 -0.04 7.28 7.06 2fyhA12 PHE 4 HE2 0.02 0.07 -0.27 -0.04 7.38 7.16 2fyhA12 PHE 4 HZ 0.24 -0.01 -0.13 -0.04 7.32 7.37 2fyhA12 ILE 5 H 0.05 0.33 0.23 -0.55 8.25 8.31 2fyhA12 ILE 5 HA -0.22 0.15 1.04 -0.75 4.18 4.40 2fyhA12 ILE 5 HB -0.04 0.03 0.09 -0.04 1.89 1.93 2fyhA12 ILE 5 HG12 0.03 0.07 0.12 -0.04 1.49 1.67 2fyhA12 ILE 5 HG13 0.02 -0.05 -0.30 -0.04 1.21 0.84 2fyhA12 ILE 5 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2fyhA12 ILE 5 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.72 2fyhA12 ALA 6 H -0.11 0.72 0.45 -0.55 8.40 8.91 2fyhA12 ALA 6 HA 0.13 0.09 0.79 -0.75 4.34 4.60 2fyhA12 ALA 6 HB3 0.07 0.00 -0.39 -0.04 1.41 1.06 2fyhA12 ILE 7 H 0.16 0.51 0.11 -0.55 8.25 8.48 2fyhA12 ILE 7 HA 0.08 0.12 0.99 -0.75 4.18 4.61 2fyhA12 ILE 7 HB 0.21 -0.02 0.18 -0.04 1.89 2.22 2fyhA12 ILE 7 HG12 0.06 0.07 -0.03 -0.04 1.49 1.56 2fyhA12 ILE 7 HG13 0.09 -0.07 -0.11 -0.04 1.21 1.08 2fyhA12 ILE 7 HG23 0.22 0.04 -0.07 -0.04 0.93 1.08 2fyhA12 ILE 7 HD13 0.08 -0.00 -0.01 -0.04 0.88 0.90 2fyhA12 ASP 8 H 0.06 0.16 0.06 -0.55 8.40 8.13 2fyhA12 ASP 8 HA 0.07 -0.01 0.23 -0.75 4.63 4.17 2fyhA12 ASP 8 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 2fyhA12 ASP 8 HB3 0.06 0.02 0.04 -0.04 2.70 2.77 2fyhA12 VAL 9 H 0.05 0.12 0.02 -0.55 8.24 7.88 2fyhA12 VAL 9 HA -0.16 0.20 0.95 -0.75 4.13 4.37 2fyhA12 VAL 9 HB -0.18 -0.07 0.06 -0.04 2.12 1.88 2fyhA12 VAL 9 HG13 -0.20 0.10 -0.10 -0.04 0.97 0.73 2fyhA12 VAL 9 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.89 2fyhA12 SER 10 H 0.01 0.22 -0.03 -0.55 8.46 8.12 2fyhA12 SER 10 HA 0.02 0.08 0.33 -0.75 4.49 4.16 2fyhA12 SER 10 HB2 0.07 0.10 0.15 -0.04 3.95 4.22 2fyhA12 SER 10 HB3 0.04 -0.05 0.04 -0.04 3.93 3.92 2fyhA12 GLU 11 H 0.02 0.18 0.18 -0.55 8.60 8.44 2fyhA12 GLU 11 HA -0.00 0.03 0.40 -0.75 4.29 3.96 2fyhA12 GLU 11 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 2fyhA12 GLU 11 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 2fyhA12 GLU 11 HG2 0.02 -0.15 0.11 -0.04 2.34 2.28 2fyhA12 GLU 11 HG3 0.02 0.10 -0.12 -0.04 2.34 2.29 2fyhA12 SER 12 H 0.01 -0.01 -0.47 -0.55 8.46 7.44 2fyhA12 SER 12 HA 0.01 0.07 0.31 -0.75 4.49 4.13 2fyhA12 SER 12 HB2 0.04 -0.09 0.09 -0.04 3.95 3.94 2fyhA12 SER 12 HB3 0.02 0.04 -0.02 -0.04 3.93 3.92 2fyhA12 VAL 13 H -0.09 0.51 -0.48 -0.55 8.24 7.64 2fyhA12 VAL 13 HA -0.10 0.22 0.74 -0.75 4.13 4.25 2fyhA12 VAL 13 HB -0.27 -0.01 0.00 -0.04 2.12 1.81 2fyhA12 VAL 13 HG13 -0.27 -0.01 -0.16 -0.04 0.97 0.49 2fyhA12 VAL 13 HG23 -0.53 -0.01 -0.21 -0.04 0.95 0.16 2fyhA12 ARG 14 H -0.09 0.39 0.00 -0.55 8.46 8.21 2fyhA12 ARG 14 HA -0.10 0.05 0.36 -0.75 4.34 3.90 2fyhA12 ARG 14 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 2fyhA12 ARG 14 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 2fyhA12 ARG 14 HG2 0.15 0.08 0.10 -0.04 1.67 1.95 2fyhA12 ARG 14 HG3 0.02 0.10 0.08 -0.04 1.67 1.84 2fyhA12 ARG 14 HD2 0.05 -0.10 -0.11 -0.04 3.22 3.02 2fyhA12 ARG 14 HD3 0.08 0.12 -0.13 -0.04 3.22 3.24 2fyhA12 ASP 15 H -0.03 0.39 -0.08 -0.55 8.40 8.13 2fyhA12 ASP 15 HA -0.03 -0.03 0.36 -0.75 4.63 4.18 2fyhA12 ASP 15 HB2 -0.01 -0.12 0.08 -0.04 2.71 2.62 2fyhA12 ASP 15 HB3 -0.01 0.27 0.00 -0.04 2.70 2.92 2fyhA12 ALA 16 H -0.06 0.29 -0.56 -0.55 8.40 7.53 2fyhA12 ALA 16 HA 0.06 0.02 0.52 -0.75 4.34 4.19 2fyhA12 ALA 16 HB3 0.10 0.05 0.26 -0.04 1.41 1.78 2fyhA12 LEU 17 H -0.34 0.53 0.08 -0.55 8.37 8.10 2fyhA12 LEU 17 HA -0.78 0.03 0.36 -0.75 4.35 3.22 2fyhA12 LEU 17 HB2 -0.59 0.06 0.11 -0.04 1.64 1.18 2fyhA12 LEU 17 HB3 -0.78 -0.02 0.00 -0.04 1.64 0.80 2fyhA12 LEU 17 HG -0.59 0.04 -0.04 -0.04 1.64 1.02 2fyhA12 LEU 17 HD13 -0.43 -0.01 -0.07 -0.04 0.93 0.38 2fyhA12 LEU 17 HD23 -1.15 -0.00 -0.03 -0.04 0.89 -0.34 2fyhA12 VAL 18 H -0.22 0.62 -0.24 -0.55 8.24 7.85 2fyhA12 VAL 18 HA -0.22 -0.01 0.40 -0.75 4.13 3.53 2fyhA12 VAL 18 HB -0.06 0.13 0.07 -0.04 2.12 2.22 2fyhA12 VAL 18 HG13 -0.04 -0.04 -0.05 -0.04 0.97 0.79 2fyhA12 VAL 18 HG23 -0.03 -0.04 -0.03 -0.04 0.95 0.80 2fyhA12 ARG 19 H -0.05 0.47 -0.24 -0.55 8.46 8.09 2fyhA12 ARG 19 HA -0.01 -0.06 0.37 -0.75 4.34 3.89 2fyhA12 ARG 19 HB2 0.01 0.11 0.25 -0.04 1.90 2.22 2fyhA12 ARG 19 HB3 0.05 0.17 0.18 -0.04 1.80 2.16 2fyhA12 ARG 19 HG2 0.01 -0.05 -0.03 -0.04 1.67 1.55 2fyhA12 ARG 19 HG3 0.00 -0.06 0.06 -0.04 1.67 1.63 2fyhA12 ARG 19 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 2fyhA12 ARG 19 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.15 2fyhA12 ALA 20 H 0.04 0.41 -0.30 -0.55 8.40 8.00 2fyhA12 ALA 20 HA 0.08 0.02 0.42 -0.75 4.34 4.11 2fyhA12 ALA 20 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 2fyhA12 GLN 21 H -0.15 0.43 -0.06 -0.55 8.47 8.14 2fyhA12 GLN 21 HA -0.24 -0.02 0.34 -0.75 4.36 3.68 2fyhA12 GLN 21 HB2 -0.32 0.14 0.21 -0.04 2.15 2.13 2fyhA12 GLN 21 HB3 -0.86 -0.06 -0.01 -0.04 2.02 1.05 2fyhA12 GLN 21 HG2 -0.74 -0.06 0.02 -0.04 2.40 1.58 2fyhA12 GLN 21 HG3 -0.44 0.21 0.05 -0.04 2.39 2.16 2fyhA12 GLN 21 HE21 0.01 0.06 -0.02 -0.04 6.97 6.98 2fyhA12 GLN 21 HE22 -0.25 -0.02 0.02 -0.04 7.69 7.40 2fyhA12 ASP 22 H -0.08 0.54 -0.10 -0.55 8.40 8.21 2fyhA12 ASP 22 HA -0.00 -0.06 0.31 -0.75 4.63 4.12 2fyhA12 ASP 22 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 2fyhA12 ASP 22 HB3 0.02 0.19 0.07 -0.04 2.70 2.95 2fyhA12 TYR 23 H 0.13 0.32 -0.49 -0.55 8.29 7.70 2fyhA12 TYR 23 HA -0.00 -0.02 0.45 -0.75 4.56 4.24 2fyhA12 TYR 23 HB2 -0.01 -0.07 0.10 -0.04 3.06 3.04 2fyhA12 TYR 23 HB3 -0.01 0.21 0.23 -0.04 2.98 3.36 2fyhA12 TYR 23 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.09 2fyhA12 TYR 23 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 2fyhA12 ILE 24 H 0.08 0.59 0.09 -0.55 8.25 8.46 2fyhA12 ILE 24 HA -0.25 -0.09 0.35 -0.75 4.18 3.44 2fyhA12 ILE 24 HB 0.19 0.09 0.13 -0.04 1.89 2.26 2fyhA12 ILE 24 HG12 0.10 -0.07 -0.04 -0.04 1.49 1.43 2fyhA12 ILE 24 HG13 0.13 0.22 -0.03 -0.04 1.21 1.49 2fyhA12 ILE 24 HG23 0.11 0.01 -0.19 -0.04 0.93 0.81 2fyhA12 ILE 24 HD13 0.15 -0.04 -0.15 -0.04 0.88 0.80 2fyhA12 GLY 25 H 0.04 0.40 -0.30 -0.55 8.43 8.03 2fyhA12 GLY 25 HA2 0.03 -0.04 0.35 -0.51 4.01 3.83 2fyhA12 GLY 25 HA3 -0.06 0.09 0.41 -0.51 4.01 3.94 2fyhA12 SER 26 H 0.03 0.16 0.05 -0.55 8.46 8.15 2fyhA12 SER 26 HA -0.09 0.30 0.86 -0.75 4.49 4.82 2fyhA12 SER 26 HB2 -0.14 -0.02 0.24 -0.04 3.95 3.99 2fyhA12 SER 26 HB3 -0.06 0.00 0.08 -0.04 3.93 3.91 2fyhA12 LYS 27 H -0.04 0.20 -0.35 -0.55 8.42 7.66 2fyhA12 LYS 27 HA -0.02 0.22 0.81 -0.75 4.32 4.58 2fyhA12 LYS 27 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 2fyhA12 LYS 27 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.73 2fyhA12 LYS 27 HG2 -0.04 -0.13 0.05 -0.04 1.46 1.30 2fyhA12 LYS 27 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 2fyhA12 LYS 27 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2fyhA12 LYS 27 HD3 -0.05 0.08 -0.07 -0.04 1.68 1.60 2fyhA12 LYS 27 HE2 -0.08 0.08 0.06 -0.04 2.99 3.01 2fyhA12 LYS 27 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 2fyhA12 GLU 28 H -0.05 0.07 0.08 -0.55 8.60 8.16 2fyhA12 GLU 28 HA -0.01 0.19 0.81 -0.75 4.29 4.53 2fyhA12 GLU 28 HB2 -0.05 0.08 0.20 -0.04 2.09 2.29 2fyhA12 GLU 28 HB3 -0.03 -0.13 0.07 -0.04 1.99 1.85 2fyhA12 GLU 28 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.26 2fyhA12 GLU 28 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2fyhA12 ALA 29 H -0.08 0.14 0.13 -0.55 8.40 8.05 2fyhA12 ALA 29 HA -0.10 0.08 0.92 -0.75 4.34 4.48 2fyhA12 ALA 29 HB3 -0.11 0.04 -0.01 -0.04 1.41 1.29 2fyhA12 LYS 30 H -0.33 0.58 0.21 -0.55 8.42 8.32 2fyhA12 LYS 30 HA -0.34 0.13 0.59 -0.75 4.32 3.95 2fyhA12 LYS 30 HB2 -1.41 0.27 0.26 -0.04 1.87 0.95 2fyhA12 LYS 30 HB3 -0.83 -0.41 0.31 -0.04 1.79 0.83 2fyhA12 LYS 30 HG2 -0.40 0.07 0.02 -0.04 1.46 1.11 2fyhA12 LYS 30 HG3 -1.02 0.01 0.03 -0.04 1.46 0.44 2fyhA12 LYS 30 HD2 -0.33 -0.04 -0.04 -0.04 1.69 1.25 2fyhA12 LYS 30 HD3 -0.32 -0.00 -0.35 -0.04 1.68 0.96 2fyhA12 LYS 30 HE2 -0.16 0.05 -0.08 -0.04 2.99 2.76 2fyhA12 LYS 30 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 2fyhA12 ILE 31 H -0.31 0.28 0.20 -0.55 8.25 7.87 2fyhA12 ILE 31 HA -0.27 0.41 0.96 -0.75 4.18 4.52 2fyhA12 ILE 31 HB -0.75 -0.02 -0.05 -0.04 1.89 1.03 2fyhA12 ILE 31 HG12 -0.21 0.02 -0.41 -0.04 1.49 0.84 2fyhA12 ILE 31 HG13 -0.26 -0.08 -0.91 -0.04 1.21 -0.08 2fyhA12 ILE 31 HG23 -0.37 -0.00 -0.42 -0.04 0.93 0.10 2fyhA12 ILE 31 HD13 -0.17 -0.01 -0.21 -0.04 0.88 0.45 2fyhA12 LYS 32 H -0.20 0.53 0.20 -0.55 8.42 8.40 2fyhA12 LYS 32 HA -0.15 0.11 0.78 -0.75 4.32 4.31 2fyhA12 LYS 32 HB2 -0.09 -0.02 0.09 -0.04 1.87 1.81 2fyhA12 LYS 32 HB3 -0.07 -0.08 0.28 -0.04 1.79 1.88 2fyhA12 LYS 32 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.39 2fyhA12 LYS 32 HG3 -0.03 0.21 -0.02 -0.04 1.46 1.58 2fyhA12 LYS 32 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 2fyhA12 LYS 32 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 2fyhA12 LYS 32 HE2 -0.03 0.05 0.00 -0.04 2.99 2.97 2fyhA12 LYS 32 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2fyhA12 PHE 33 H -0.21 0.23 0.06 -0.55 8.34 7.86 2fyhA12 PHE 33 HA 0.05 0.22 0.39 -0.75 4.62 4.53 2fyhA12 PHE 33 HB2 0.03 -0.05 0.03 -0.04 3.15 3.11 2fyhA12 PHE 33 HB3 0.12 0.05 0.10 -0.04 3.06 3.28 2fyhA12 PHE 33 HD2 0.04 0.07 -0.10 -0.04 7.28 7.25 2fyhA12 PHE 33 HE2 -0.01 -0.03 -0.14 -0.04 7.38 7.15 2fyhA12 PHE 33 HZ -0.03 0.02 -0.11 -0.04 7.32 7.16 2fyhA12 VAL 34 H 0.34 0.23 0.25 -0.55 8.24 8.51 2fyhA12 VAL 34 HA -0.08 0.13 0.92 -0.75 4.13 4.35 2fyhA12 VAL 34 HB -0.33 0.05 0.01 -0.04 2.12 1.81 2fyhA12 VAL 34 HG13 -0.30 -0.04 -0.03 -0.04 0.97 0.55 2fyhA12 VAL 34 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 2fyhA12 GLU 35 H -0.23 0.12 0.07 -0.55 8.60 8.01 2fyhA12 GLU 35 HA -0.13 0.08 0.27 -0.75 4.29 3.75 2fyhA12 GLU 35 HB2 -0.22 0.04 -0.02 -0.04 2.09 1.85 2fyhA12 GLU 35 HB3 -0.14 -0.20 0.06 -0.04 1.99 1.67 2fyhA12 GLU 35 HG2 -0.08 0.01 0.04 -0.04 2.34 2.28 2fyhA12 GLU 35 HG3 -0.13 0.07 0.06 -0.04 2.34 2.30 2fyhA12 ARG 36 H -0.10 0.12 0.14 -0.55 8.46 8.07 2fyhA12 ARG 36 HA 0.13 0.26 0.59 -0.75 4.34 4.56 2fyhA12 ARG 36 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 2fyhA12 ARG 36 HB3 0.07 -0.00 -0.02 -0.04 1.80 1.80 2fyhA12 ARG 36 HG2 0.14 0.05 0.00 -0.04 1.67 1.82 2fyhA12 ARG 36 HG3 0.07 0.03 -0.00 -0.04 1.67 1.72 2fyhA12 ARG 36 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 2fyhA12 ARG 36 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2fyhA12 GLU 37 H -0.06 0.10 -0.02 -0.55 8.60 8.07 2fyhA12 GLU 37 HA 0.04 0.13 0.50 -0.75 4.29 4.21 2fyhA12 GLU 37 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2fyhA12 GLU 37 HB3 0.05 0.03 0.14 -0.04 1.99 2.17 2fyhA12 GLU 37 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 2fyhA12 GLU 37 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2fyhA12 ASN 38 H -0.30 0.21 -1.27 -0.55 8.53 6.63 2fyhA12 ASN 38 HA -0.08 0.20 0.74 -0.75 4.76 4.86 2fyhA12 ASN 38 HB2 -0.36 -0.03 -0.21 -0.04 2.88 2.23 2fyhA12 ASN 38 HB3 -0.25 0.09 0.04 -0.04 2.79 2.63 2fyhA12 ASN 38 HD21 -0.07 -0.29 -0.62 -0.04 7.03 6.01 2fyhA12 ASN 38 HD22 0.02 0.05 -0.20 -0.04 7.74 7.57 2fyhA12 PHE 39 H -0.11 0.19 -0.23 -0.55 8.34 7.64 2fyhA12 PHE 39 HA -0.13 0.27 0.59 -0.75 4.62 4.60 2fyhA12 PHE 39 HB2 -0.08 0.04 0.07 -0.04 3.15 3.13 2fyhA12 PHE 39 HB3 -0.10 -0.05 0.07 -0.04 3.06 2.93 2fyhA12 PHE 39 HD2 -0.07 0.00 0.03 -0.04 7.28 7.20 2fyhA12 PHE 39 HE2 -0.05 -0.06 0.01 -0.04 7.38 7.23 2fyhA12 PHE 39 HZ -0.09 -0.07 0.07 -0.04 7.32 7.18 2fyhA12 HIS 40 H -0.35 0.01 -0.58 -0.55 8.41 6.95 2fyhA12 HIS 40 HA 0.08 0.02 0.22 -0.75 4.63 4.19 2fyhA12 HIS 40 HB2 0.09 -0.05 -0.37 -0.04 3.26 2.90 2fyhA12 HIS 40 HB3 0.06 -0.07 -0.20 -0.04 3.20 2.95 2fyhA12 HIS 40 HD2 0.06 0.10 -0.19 -0.04 6.97 6.89 2fyhA12 HIS 40 HE1 0.70 0.04 -0.14 -0.04 7.75 8.30 2fyhA12 ILE 41 H 0.16 0.18 0.09 -0.55 8.25 8.13 2fyhA12 ILE 41 HA 0.13 0.13 0.33 -0.75 4.18 4.01 2fyhA12 ILE 41 HB 0.20 -0.10 0.12 -0.04 1.89 2.07 2fyhA12 ILE 41 HG12 0.12 0.05 -0.13 -0.04 1.49 1.48 2fyhA12 ILE 41 HG13 0.09 0.01 0.04 -0.04 1.21 1.32 2fyhA12 ILE 41 HG23 0.16 0.03 -0.23 -0.04 0.93 0.84 2fyhA12 ILE 41 HD13 0.27 -0.02 -0.08 -0.04 0.88 1.01 2fyhA12 THR 42 H 0.13 0.24 0.18 -0.55 8.28 8.28 2fyhA12 THR 42 HA 0.32 0.14 0.51 -0.75 4.39 4.61 2fyhA12 THR 42 HB 0.07 0.00 0.18 -0.04 4.32 4.53 2fyhA12 THR 42 HG23 0.29 -0.01 -0.19 -0.04 1.22 1.27 2fyhA12 LEU 43 H 0.17 0.25 0.32 -0.55 8.37 8.57 2fyhA12 LEU 43 HA 0.17 -0.02 0.27 -0.75 4.35 4.02 2fyhA12 LEU 43 HB2 0.06 -0.03 0.01 -0.04 1.64 1.64 2fyhA12 LEU 43 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.57 2fyhA12 LEU 43 HG -0.06 -0.04 -0.02 -0.04 1.64 1.48 2fyhA12 LEU 43 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2fyhA12 LEU 43 HD23 -0.20 -0.00 -0.26 -0.04 0.89 0.39 2fyhA12 LYS 44 H 0.13 0.24 -0.05 -0.55 8.42 8.19 2fyhA12 LYS 44 HA 0.22 0.16 0.61 -0.75 4.32 4.55 2fyhA12 LYS 44 HB2 0.03 0.08 0.11 -0.04 1.87 2.05 2fyhA12 LYS 44 HB3 -0.07 0.00 -0.25 -0.04 1.79 1.43 2fyhA12 LYS 44 HG2 -0.05 -0.03 -0.13 -0.04 1.46 1.21 2fyhA12 LYS 44 HG3 0.02 -0.15 -0.07 -0.04 1.46 1.22 2fyhA12 LYS 44 HD2 -0.06 -0.09 -0.31 -0.04 1.69 1.19 2fyhA12 LYS 44 HD3 0.05 0.05 -0.92 -0.04 1.68 0.82 2fyhA12 LYS 44 HE2 -0.04 -0.09 -0.10 -0.04 2.99 2.72 2fyhA12 LYS 44 HE3 -0.06 -0.01 -0.13 -0.04 2.99 2.75 2fyhA12 PHE 45 H 0.28 0.17 0.14 -0.55 8.34 8.38 2fyhA12 PHE 45 HA 0.16 0.12 0.88 -0.75 4.62 5.02 2fyhA12 PHE 45 HB2 0.07 0.02 0.00 -0.04 3.15 3.20 2fyhA12 PHE 45 HB3 0.09 0.02 0.02 -0.04 3.06 3.15 2fyhA12 PHE 45 HD2 0.02 0.04 -0.19 -0.04 7.28 7.11 2fyhA12 PHE 45 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.21 2fyhA12 PHE 45 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 2fyhA12 LEU 46 H -0.86 0.24 0.27 -0.55 8.37 7.47 2fyhA12 LEU 46 HA 0.14 0.19 0.92 -0.75 4.35 4.85 2fyhA12 LEU 46 HB2 -0.12 0.20 0.06 -0.04 1.64 1.73 2fyhA12 LEU 46 HB3 0.20 -0.01 -0.10 -0.04 1.64 1.69 2fyhA12 LEU 46 HG -0.07 -0.09 -0.30 -0.04 1.64 1.14 2fyhA12 LEU 46 HD13 -0.07 -0.04 -0.31 -0.04 0.93 0.47 2fyhA12 LEU 46 HD23 -0.19 0.02 -0.19 -0.04 0.89 0.49 2fyhA12 GLY 47 H -0.69 0.46 0.29 -0.55 8.43 7.94 2fyhA12 GLY 47 HA2 -0.12 -0.02 0.35 -0.51 4.01 3.71 2fyhA12 GLY 47 HA3 0.06 0.16 0.89 -0.51 4.01 4.61 2fyhA12 GLU 48 H -0.01 0.12 0.17 -0.55 8.60 8.33 2fyhA12 GLU 48 HA -0.02 0.13 0.46 -0.75 4.29 4.10 2fyhA12 GLU 48 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 2fyhA12 GLU 48 HB3 -0.08 0.02 0.08 -0.04 1.99 1.97 2fyhA12 GLU 48 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.23 2fyhA12 GLU 48 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2fyhA12 ILE 49 H -0.01 0.29 0.25 -0.55 8.25 8.24 2fyhA12 ILE 49 HA -0.01 0.17 0.78 -0.75 4.18 4.36 2fyhA12 ILE 49 HB 0.04 0.01 -0.03 -0.04 1.89 1.87 2fyhA12 ILE 49 HG12 0.37 0.09 -0.30 -0.04 1.49 1.60 2fyhA12 ILE 49 HG13 0.07 0.10 -0.83 -0.04 1.21 0.51 2fyhA12 ILE 49 HG23 0.13 -0.04 -0.11 -0.04 0.93 0.88 2fyhA12 ILE 49 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.76 2fyhA12 THR 50 H 0.03 0.17 0.15 -0.55 8.28 8.08 2fyhA12 THR 50 HA 0.00 0.24 0.85 -0.75 4.39 4.73 2fyhA12 THR 50 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 2fyhA12 THR 50 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.19 2fyhA12 GLU 51 H 0.00 0.26 0.19 -0.55 8.60 8.50 2fyhA12 GLU 51 HA 0.00 0.10 0.33 -0.75 4.29 3.97 2fyhA12 GLU 51 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2fyhA12 GLU 51 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 2fyhA12 GLU 51 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 2fyhA12 GLU 51 HG3 -0.00 0.02 0.11 -0.04 2.34 2.43 2fyhA12 GLU 52 H 0.01 0.03 -0.40 -0.55 8.60 7.69 2fyhA12 GLU 52 HA 0.01 0.11 0.41 -0.75 4.29 4.07 2fyhA12 GLU 52 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 2fyhA12 GLU 52 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 2fyhA12 GLU 52 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2fyhA12 GLU 52 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 2fyhA12 GLN 53 H 0.03 0.15 -0.06 -0.55 8.47 8.04 2fyhA12 GLN 53 HA 0.04 0.07 0.53 -0.75 4.36 4.25 2fyhA12 GLN 53 HB2 0.08 -0.05 0.20 -0.04 2.15 2.34 2fyhA12 GLN 53 HB3 0.14 0.01 0.03 -0.04 2.02 2.16 2fyhA12 GLN 53 HG2 0.08 0.07 0.09 -0.04 2.40 2.60 2fyhA12 GLN 53 HG3 0.11 0.06 0.07 -0.04 2.39 2.59 2fyhA12 GLN 53 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 2fyhA12 GLN 53 HE22 0.03 0.02 -0.17 -0.04 7.69 7.52 2fyhA12 ALA 54 H 0.03 0.62 -0.24 -0.55 8.40 8.26 2fyhA12 ALA 54 HA 0.02 -0.01 0.22 -0.75 4.34 3.81 2fyhA12 ALA 54 HB3 0.00 0.07 -0.00 -0.04 1.41 1.44 2fyhA12 GLU 55 H 0.01 0.28 -0.75 -0.55 8.60 7.61 2fyhA12 GLU 55 HA 0.01 0.06 0.54 -0.75 4.29 4.15 2fyhA12 GLU 55 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2fyhA12 GLU 55 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 2fyhA12 GLU 55 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 2fyhA12 GLU 55 HG3 0.01 -0.00 0.17 -0.04 2.34 2.48 2fyhA12 GLU 56 H 0.01 0.29 0.03 -0.55 8.60 8.39 2fyhA12 GLU 56 HA -0.01 0.02 0.43 -0.75 4.29 3.97 2fyhA12 GLU 56 HB2 0.02 0.09 0.26 -0.04 2.09 2.41 2fyhA12 GLU 56 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 2fyhA12 GLU 56 HG2 0.01 -0.00 0.09 -0.04 2.34 2.39 2fyhA12 GLU 56 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 2fyhA12 ILE 57 H -0.01 0.50 -0.18 -0.55 8.25 8.00 2fyhA12 ILE 57 HA -0.10 0.04 0.30 -0.75 4.18 3.66 2fyhA12 ILE 57 HB -0.02 0.11 -0.01 -0.04 1.89 1.93 2fyhA12 ILE 57 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 2fyhA12 ILE 57 HG13 -0.25 0.02 -0.06 -0.04 1.21 0.88 2fyhA12 ILE 57 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.60 2fyhA12 ILE 57 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 2fyhA12 LYS 58 H 0.02 0.33 -0.31 -0.55 8.42 7.91 2fyhA12 LYS 58 HA 0.16 -0.02 0.32 -0.75 4.32 4.03 2fyhA12 LYS 58 HB2 0.08 0.14 0.13 -0.04 1.87 2.18 2fyhA12 LYS 58 HB3 0.32 -0.05 -0.02 -0.04 1.79 2.01 2fyhA12 LYS 58 HG2 0.09 -0.10 -0.03 -0.04 1.46 1.38 2fyhA12 LYS 58 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 2fyhA12 LYS 58 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.63 2fyhA12 LYS 58 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 2fyhA12 LYS 58 HE2 -0.06 -0.09 -0.03 -0.04 2.99 2.77 2fyhA12 LYS 58 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 2fyhA12 LYS 59 H 0.01 0.57 -0.14 -0.55 8.42 8.31 2fyhA12 LYS 59 HA -0.04 -0.01 0.36 -0.75 4.32 3.87 2fyhA12 LYS 59 HB2 -0.02 0.11 0.21 -0.04 1.87 2.13 2fyhA12 LYS 59 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 2fyhA12 LYS 59 HG2 0.01 0.07 0.09 -0.04 1.46 1.58 2fyhA12 LYS 59 HG3 -0.00 -0.05 -0.04 -0.04 1.46 1.33 2fyhA12 LYS 59 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2fyhA12 LYS 59 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2fyhA12 LYS 59 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2fyhA12 LYS 59 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2fyhA12 ILE 60 H -0.05 0.72 -0.07 -0.55 8.25 8.31 2fyhA12 ILE 60 HA -0.05 -0.02 0.35 -0.75 4.18 3.70 2fyhA12 ILE 60 HB -0.08 0.12 0.14 -0.04 1.89 2.03 2fyhA12 ILE 60 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.35 2fyhA12 ILE 60 HG13 -0.05 0.18 0.09 -0.04 1.21 1.39 2fyhA12 ILE 60 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2fyhA12 ILE 60 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.56 2fyhA12 LEU 61 H -0.07 0.55 -0.19 -0.55 8.37 8.10 2fyhA12 LEU 61 HA -0.08 -0.06 0.38 -0.75 4.35 3.83 2fyhA12 LEU 61 HB2 -0.14 0.18 0.13 -0.04 1.64 1.78 2fyhA12 LEU 61 HB3 -0.11 -0.09 -0.02 -0.04 1.64 1.38 2fyhA12 LEU 61 HG -0.05 0.22 0.07 -0.04 1.64 1.84 2fyhA12 LEU 61 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 2fyhA12 LEU 61 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.73 2fyhA12 GLU 62 H -0.24 0.61 -0.13 -0.55 8.60 8.29 2fyhA12 GLU 62 HA -0.38 -0.05 0.29 -0.75 4.29 3.40 2fyhA12 GLU 62 HB2 -0.32 -0.04 0.09 -0.04 2.09 1.79 2fyhA12 GLU 62 HB3 -0.15 0.26 0.18 -0.04 1.99 2.24 2fyhA12 GLU 62 HG2 -0.10 -0.03 -0.05 -0.04 2.34 2.12 2fyhA12 GLU 62 HG3 -0.13 0.01 -0.25 -0.04 2.34 1.94 2fyhA12 LYS 63 H -0.10 0.45 -0.33 -0.55 8.42 7.89 2fyhA12 LYS 63 HA -0.07 0.03 0.47 -0.75 4.32 4.00 2fyhA12 LYS 63 HB2 -0.05 0.19 0.20 -0.04 1.87 2.16 2fyhA12 LYS 63 HB3 -0.05 -0.05 0.00 -0.04 1.79 1.65 2fyhA12 LYS 63 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.35 2fyhA12 LYS 63 HG3 -0.06 0.05 0.00 -0.04 1.46 1.42 2fyhA12 LYS 63 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2fyhA12 LYS 63 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 2fyhA12 LYS 63 HE2 -0.04 0.01 -0.16 -0.04 2.99 2.76 2fyhA12 LYS 63 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 2fyhA12 ILE 64 H -0.04 0.56 0.08 -0.55 8.25 8.29 2fyhA12 ILE 64 HA 0.06 0.01 0.42 -0.75 4.18 3.92 2fyhA12 ILE 64 HB -0.01 0.00 0.20 -0.04 1.89 2.04 2fyhA12 ILE 64 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.45 2fyhA12 ILE 64 HG13 -0.01 0.11 0.02 -0.04 1.21 1.29 2fyhA12 ILE 64 HG23 0.17 -0.00 -0.17 -0.04 0.93 0.89 2fyhA12 ILE 64 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 2fyhA12 ALA 65 H -0.04 0.57 0.10 -0.55 8.40 8.48 2fyhA12 ALA 65 HA 0.03 -0.05 0.26 -0.75 4.34 3.83 2fyhA12 ALA 65 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.26 2fyhA12 LYS 66 H -0.04 0.17 -1.04 -0.55 8.42 6.95 2fyhA12 LYS 66 HA -0.02 0.06 0.69 -0.75 4.32 4.29 2fyhA12 LYS 66 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.86 2fyhA12 LYS 66 HB3 -0.06 0.15 0.21 -0.04 1.79 2.06 2fyhA12 LYS 66 HG2 -0.05 -0.08 -0.00 -0.04 1.46 1.30 2fyhA12 LYS 66 HG3 -0.04 0.00 -0.10 -0.04 1.46 1.28 2fyhA12 LYS 66 HD2 -0.03 -0.07 0.04 -0.04 1.69 1.59 2fyhA12 LYS 66 HD3 -0.03 0.03 0.09 -0.04 1.68 1.73 2fyhA12 LYS 66 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 2fyhA12 LYS 66 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.88 2fyhA12 LYS 67 H -0.03 0.49 0.22 -0.55 8.42 8.55 2fyhA12 LYS 67 HA -0.11 -0.02 0.52 -0.75 4.32 3.97 2fyhA12 LYS 67 HB2 -0.19 -0.12 0.14 -0.04 1.87 1.66 2fyhA12 LYS 67 HB3 -0.09 0.13 0.17 -0.04 1.79 1.95 2fyhA12 LYS 67 HG2 -0.12 -0.13 0.01 -0.04 1.46 1.18 2fyhA12 LYS 67 HG3 -0.18 0.23 -0.04 -0.04 1.46 1.43 2fyhA12 LYS 67 HD2 -2.10 -0.08 -0.21 -0.04 1.69 -0.75 2fyhA12 LYS 67 HD3 -0.60 0.00 -0.10 -0.04 1.68 0.95 2fyhA12 LYS 67 HE2 -0.19 -0.01 -0.04 -0.04 2.99 2.71 2fyhA12 LYS 67 HE3 -0.38 -0.05 -0.04 -0.04 2.99 2.48 2fyhA12 TYR 68 H 0.08 0.38 -0.45 -0.55 8.29 7.74 2fyhA12 TYR 68 HA -0.03 0.08 0.84 -0.75 4.56 4.70 2fyhA12 TYR 68 HB2 -0.04 0.07 -0.08 -0.04 3.06 2.97 2fyhA12 TYR 68 HB3 -0.03 -0.03 0.07 -0.04 2.98 2.94 2fyhA12 TYR 68 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.01 2fyhA12 TYR 68 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.67 2fyhA12 LYS 69 H 0.18 0.02 0.14 -0.55 8.42 8.20 2fyhA12 LYS 69 HA 0.05 0.31 0.93 -0.75 4.32 4.86 2fyhA12 LYS 69 HB2 0.07 -0.07 0.02 -0.04 1.87 1.84 2fyhA12 LYS 69 HB3 0.05 -0.04 0.05 -0.04 1.79 1.82 2fyhA12 LYS 69 HG2 0.02 0.09 0.00 -0.04 1.46 1.54 2fyhA12 LYS 69 HG3 0.02 0.04 -0.21 -0.04 1.46 1.27 2fyhA12 LYS 69 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.60 2fyhA12 LYS 69 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 2fyhA12 LYS 69 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2fyhA12 LYS 69 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.99 2fyhA12 LYS 70 H 0.04 0.14 0.15 -0.55 8.42 8.20 2fyhA12 LYS 70 HA 0.02 0.22 0.96 -0.75 4.32 4.77 2fyhA12 LYS 70 HB2 0.00 -0.12 -0.19 -0.04 1.87 1.52 2fyhA12 LYS 70 HB3 0.02 0.15 0.18 -0.04 1.79 2.09 2fyhA12 LYS 70 HG2 0.02 -0.02 0.20 -0.04 1.46 1.62 2fyhA12 LYS 70 HG3 0.01 -0.05 0.13 -0.04 1.46 1.50 2fyhA12 LYS 70 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2fyhA12 LYS 70 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 2fyhA12 LYS 70 HE2 0.02 -0.09 0.03 -0.04 2.99 2.91 2fyhA12 LYS 70 HE3 0.02 0.14 0.10 -0.04 2.99 3.20 2fyhA12 HIS 71 H 0.07 0.17 0.23 -0.55 8.41 8.33 2fyhA12 HIS 71 HA -0.02 0.21 0.80 -0.75 4.63 4.86 2fyhA12 HIS 71 HB2 -0.01 0.04 0.01 -0.04 3.26 3.26 2fyhA12 HIS 71 HB3 -0.05 -0.05 0.02 -0.04 3.20 3.08 2fyhA12 HIS 71 HD2 -0.03 0.05 -0.20 -0.04 6.97 6.74 2fyhA12 HIS 71 HE1 0.00 0.03 0.04 -0.04 7.75 7.78 2fyhA12 GLU 72 H -1.08 0.16 0.13 -0.55 8.60 7.27 2fyhA12 GLU 72 HA -0.19 0.23 0.96 -0.75 4.29 4.54 2fyhA12 GLU 72 HB2 -0.20 -0.00 0.02 -0.04 2.09 1.86 2fyhA12 GLU 72 HB3 -0.27 -0.01 0.21 -0.04 1.99 1.88 2fyhA12 GLU 72 HG2 -0.07 0.08 -0.18 -0.04 2.34 2.14 2fyhA12 GLU 72 HG3 -0.06 -0.05 -0.13 -0.04 2.34 2.06 2fyhA12 VAL 73 H -0.26 0.39 0.32 -0.55 8.24 8.14 2fyhA12 VAL 73 HA 0.04 0.18 0.87 -0.75 4.13 4.46 2fyhA12 VAL 73 HB 0.03 0.08 0.03 -0.04 2.12 2.22 2fyhA12 VAL 73 HG13 0.05 0.05 0.02 -0.04 0.97 1.05 2fyhA12 VAL 73 HG23 -0.43 0.02 0.01 -0.04 0.95 0.51 2fyhA12 ASN 74 H 0.08 0.16 0.17 -0.55 8.53 8.40 2fyhA12 ASN 74 HA 0.18 0.16 1.14 -0.75 4.76 5.48 2fyhA12 ASN 74 HB2 0.07 0.02 0.01 -0.04 2.88 2.94 2fyhA12 ASN 74 HB3 0.08 -0.08 0.11 -0.04 2.79 2.86 2fyhA12 ASN 74 HD21 0.07 -0.09 -0.08 -0.04 7.03 6.89 2fyhA12 ASN 74 HD22 0.06 -0.09 0.03 -0.04 7.74 7.71 2fyhA12 VAL 75 H 0.19 0.68 0.32 -0.55 8.24 8.88 2fyhA12 VAL 75 HA 0.19 0.09 1.11 -0.75 4.13 4.77 2fyhA12 VAL 75 HB 0.20 -0.02 -0.11 -0.04 2.12 2.14 2fyhA12 VAL 75 HG13 0.13 0.01 -0.07 -0.04 0.97 1.00 2fyhA12 VAL 75 HG23 0.12 0.03 -0.18 -0.04 0.95 0.88 2fyhA12 ARG 76 H 0.16 0.35 0.23 -0.55 8.46 8.65 2fyhA12 ARG 76 HA 0.14 0.11 0.57 -0.75 4.34 4.40 2fyhA12 ARG 76 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.80 2fyhA12 ARG 76 HB3 0.04 -0.07 -0.09 -0.04 1.80 1.64 2fyhA12 ARG 76 HG2 -0.04 0.12 -0.28 -0.04 1.67 1.43 2fyhA12 ARG 76 HG3 -0.14 0.07 -0.20 -0.04 1.67 1.36 2fyhA12 ARG 76 HD2 -0.02 -0.10 -0.03 -0.04 3.22 3.02 2fyhA12 ARG 76 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2fyhA12 GLY 77 H -0.03 0.19 -0.05 -0.55 8.43 8.00 2fyhA12 GLY 77 HA2 -0.03 0.20 0.38 -0.51 4.01 4.05 2fyhA12 GLY 77 HA3 0.03 0.11 0.69 -0.51 4.01 4.33 2fyhA12 ILE 78 H -0.08 0.26 0.20 -0.55 8.25 8.09 2fyhA12 ILE 78 HA -0.11 0.00 0.99 -0.75 4.18 4.31 2fyhA12 ILE 78 HB -0.09 0.06 0.06 -0.04 1.89 1.87 2fyhA12 ILE 78 HG12 0.10 -0.06 -0.00 -0.04 1.49 1.48 2fyhA12 ILE 78 HG13 0.16 0.01 -0.37 -0.04 1.21 0.96 2fyhA12 ILE 78 HG23 -0.22 0.01 -0.24 -0.04 0.93 0.44 2fyhA12 ILE 78 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.89 2fyhA12 GLY 79 H -0.86 0.31 0.19 -0.55 8.43 7.52 2fyhA12 GLY 79 HA2 -0.65 0.15 0.88 -0.51 4.01 3.88 2fyhA12 GLY 79 HA3 -1.54 0.00 0.28 -0.51 4.01 2.25 2fyhA12 VAL 80 H -0.72 0.18 0.16 -0.55 8.24 7.30 2fyhA12 VAL 80 HA -0.72 0.28 0.88 -0.75 4.13 3.83 2fyhA12 VAL 80 HB -0.15 -0.04 -0.02 -0.04 2.12 1.87 2fyhA12 VAL 80 HG13 -0.32 0.07 -0.30 -0.04 0.97 0.38 2fyhA12 VAL 80 HG23 -0.17 -0.00 -0.30 -0.04 0.95 0.44 2fyhA12 PHE 81 H 0.17 0.31 0.25 -0.55 8.34 8.52 2fyhA12 PHE 81 HA 0.17 0.13 0.38 -0.75 4.62 4.55 2fyhA12 PHE 81 HB2 0.36 0.01 -0.02 -0.04 3.15 3.46 2fyhA12 PHE 81 HB3 0.14 0.02 0.03 -0.04 3.06 3.20 2fyhA12 PHE 81 HD2 0.02 0.07 -0.06 -0.04 7.28 7.27 2fyhA12 PHE 81 HE2 -0.54 -0.01 -0.06 -0.04 7.38 6.73 2fyhA12 PHE 81 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 2fyhA12 PRO 82 HA 0.37 0.07 0.38 -0.51 4.44 4.75 2fyhA12 PRO 82 HB2 0.13 0.02 0.01 -0.04 2.28 2.40 2fyhA12 PRO 82 HB3 0.09 0.02 0.12 -0.04 2.02 2.21 2fyhA12 PRO 82 HG2 0.17 0.04 0.07 -0.04 2.03 2.26 2fyhA12 PRO 82 HG3 0.12 0.02 0.08 -0.04 2.03 2.21 2fyhA12 PRO 82 HD2 0.25 0.47 0.42 -0.04 3.68 4.77 2fyhA12 PRO 82 HD3 0.19 0.04 0.24 -0.04 3.65 4.07 2fyhA12 ASN 83 H 0.19 0.49 -0.19 -0.55 8.53 8.48 2fyhA12 ASN 83 HA 0.10 0.19 0.33 -0.75 4.76 4.63 2fyhA12 ASN 83 HB2 0.08 -0.12 -0.04 -0.04 2.88 2.76 2fyhA12 ASN 83 HB3 0.12 0.16 0.12 -0.04 2.79 3.14 2fyhA12 ASN 83 HD21 0.07 0.00 -0.13 -0.04 7.03 6.93 2fyhA12 ASN 83 HD22 0.08 0.06 -0.12 -0.04 7.74 7.72 2fyhA12 PRO 84 HA -0.04 0.08 0.20 -0.51 4.44 4.17 2fyhA12 PRO 84 HB2 -0.00 -0.05 0.05 -0.04 2.28 2.24 2fyhA12 PRO 84 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 2fyhA12 PRO 84 HG2 -0.01 0.06 0.06 -0.04 2.03 2.09 2fyhA12 PRO 84 HG3 -0.06 0.08 0.05 -0.04 2.03 2.06 2fyhA12 PRO 84 HD2 0.03 0.11 0.16 -0.04 3.68 3.93 2fyhA12 PRO 84 HD3 -0.01 0.21 0.12 -0.04 3.65 3.93 2fyhA12 ASN 85 H 0.04 0.11 -0.17 -0.55 8.53 7.97 2fyhA12 ASN 85 HA 0.04 0.01 0.27 -0.75 4.76 4.33 2fyhA12 ASN 85 HB2 0.07 0.02 -0.02 -0.04 2.88 2.92 2fyhA12 ASN 85 HB3 0.05 -0.02 0.05 -0.04 2.79 2.83 2fyhA12 ASN 85 HD21 0.12 0.01 -0.27 -0.04 7.03 6.85 2fyhA12 ASN 85 HD22 0.09 0.02 -0.14 -0.04 7.74 7.66 2fyhA12 TYR 86 H 0.14 0.11 -0.81 -0.55 8.29 7.19 2fyhA12 TYR 86 HA 0.01 0.13 0.83 -0.75 4.56 4.79 2fyhA12 TYR 86 HB2 0.02 -0.08 -0.20 -0.04 3.06 2.76 2fyhA12 TYR 86 HB3 0.04 -0.05 0.09 -0.04 2.98 3.01 2fyhA12 TYR 86 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.05 2fyhA12 TYR 86 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2fyhA12 VAL 87 H -0.15 0.15 0.00 -0.55 8.24 7.69 2fyhA12 VAL 87 HA 0.01 0.07 0.55 -0.75 4.13 4.01 2fyhA12 VAL 87 HB -0.11 -0.02 0.06 -0.04 2.12 2.00 2fyhA12 VAL 87 HG13 -0.07 -0.02 -0.29 -0.04 0.97 0.55 2fyhA12 VAL 87 HG23 -0.07 0.04 -0.10 -0.04 0.95 0.77 2fyhA12 ARG 88 H 0.08 0.46 0.42 -0.55 8.46 8.86 2fyhA12 ARG 88 HA -0.02 0.22 0.98 -0.75 4.34 4.76 2fyhA12 ARG 88 HB2 0.14 0.11 0.20 -0.04 1.90 2.32 2fyhA12 ARG 88 HB3 0.09 -0.04 0.02 -0.04 1.80 1.83 2fyhA12 ARG 88 HG2 0.09 0.03 -0.29 -0.04 1.67 1.47 2fyhA12 ARG 88 HG3 0.23 -0.05 -0.02 -0.04 1.67 1.79 2fyhA12 ARG 88 HD2 0.11 -0.06 0.04 -0.04 3.22 3.27 2fyhA12 ARG 88 HD3 0.04 0.08 0.16 -0.04 3.22 3.47 2fyhA12 VAL 89 H 0.14 0.23 0.31 -0.55 8.24 8.37 2fyhA12 VAL 89 HA 0.10 0.15 1.02 -0.75 4.13 4.65 2fyhA12 VAL 89 HB 0.31 -0.06 0.08 -0.04 2.12 2.41 2fyhA12 VAL 89 HG13 0.25 0.03 -0.12 -0.04 0.97 1.09 2fyhA12 VAL 89 HG23 0.10 -0.02 -0.24 -0.04 0.95 0.75 2fyhA12 ILE 90 H 0.09 0.46 0.21 -0.55 8.25 8.46 2fyhA12 ILE 90 HA -0.16 0.18 0.83 -0.75 4.18 4.28 2fyhA12 ILE 90 HB 0.06 -0.05 0.04 -0.04 1.89 1.89 2fyhA12 ILE 90 HG12 -0.08 0.05 -0.13 -0.04 1.49 1.29 2fyhA12 ILE 90 HG13 -0.03 -0.09 -0.25 -0.04 1.21 0.80 2fyhA12 ILE 90 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.75 2fyhA12 ILE 90 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.61 2fyhA12 TRP 91 H -0.53 0.56 0.29 -0.55 7.97 7.74 2fyhA12 TRP 91 HA 0.07 0.09 0.76 -0.75 4.62 4.78 2fyhA12 TRP 91 HB2 0.12 -0.02 -0.23 -0.04 3.23 3.07 2fyhA12 TRP 91 HB3 0.10 0.00 -0.26 -0.04 3.23 3.03 2fyhA12 TRP 91 HD1 0.06 -0.00 -0.49 -0.04 7.22 6.75 2fyhA12 TRP 91 HE1 -0.18 -0.07 -0.40 -0.04 10.20 9.51 2fyhA12 TRP 91 HE3 0.03 0.26 -0.41 -0.04 7.59 7.43 2fyhA12 TRP 91 HZ2 -2.22 0.14 -0.22 -0.04 7.44 5.10 2fyhA12 TRP 91 HZ3 -0.05 0.02 -0.18 -0.04 7.13 6.89 2fyhA12 TRP 91 HH2 -0.26 0.01 -0.10 -0.04 7.19 6.81 2fyhA12 ALA 92 H 0.26 0.66 0.28 -0.55 8.40 9.05 2fyhA12 ALA 92 HA 0.05 0.12 0.91 -0.75 4.34 4.67 2fyhA12 ALA 92 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2fyhA12 GLY 93 H 0.16 0.81 0.32 -0.55 8.43 9.17 2fyhA12 GLY 93 HA2 0.29 0.23 1.07 -0.51 4.01 5.09 2fyhA12 GLY 93 HA3 0.22 -0.00 0.25 -0.51 4.01 3.96 2fyhA12 VAL 94 H 0.17 0.44 0.29 -0.55 8.24 8.58 2fyhA12 VAL 94 HA 0.16 0.05 1.01 -0.75 4.13 4.60 2fyhA12 VAL 94 HB 0.15 -0.03 0.14 -0.04 2.12 2.33 2fyhA12 VAL 94 HG13 0.17 0.08 -0.05 -0.04 0.97 1.13 2fyhA12 VAL 94 HG23 0.18 -0.02 -0.25 -0.04 0.95 0.81 2fyhA12 GLU 95 H 0.14 0.53 0.37 -0.55 8.60 9.10 2fyhA12 GLU 95 HA 0.09 0.12 0.47 -0.75 4.29 4.22 2fyhA12 GLU 95 HB2 0.10 0.02 0.19 -0.04 2.09 2.36 2fyhA12 GLU 95 HB3 0.07 -0.15 0.21 -0.04 1.99 2.09 2fyhA12 GLU 95 HG2 0.11 -0.05 -0.22 -0.04 2.34 2.13 2fyhA12 GLU 95 HG3 0.07 -0.03 -0.06 -0.04 2.34 2.28 2fyhA12 ASN 96 H 0.07 0.12 0.17 -0.55 8.53 8.34 2fyhA12 ASN 96 HA 0.06 0.01 0.41 -0.75 4.76 4.48 2fyhA12 ASN 96 HB2 0.05 -0.05 0.13 -0.04 2.88 2.97 2fyhA12 ASN 96 HB3 0.05 0.06 0.19 -0.04 2.79 3.04 2fyhA12 ASN 96 HD21 0.09 -0.02 0.20 -0.04 7.03 7.26 2fyhA12 ASN 96 HD22 0.08 0.05 0.13 -0.04 7.74 7.96 2fyhA12 ASP 97 H 0.07 0.16 0.15 -0.55 8.40 8.23 2fyhA12 ASP 97 HA 0.04 0.15 0.94 -0.75 4.63 5.02 2fyhA12 ASP 97 HB2 0.09 -0.13 0.19 -0.04 2.71 2.82 2fyhA12 ASP 97 HB3 0.11 0.23 0.01 -0.04 2.70 3.01 2fyhA12 GLU 98 H 0.00 0.18 -0.20 -0.55 8.60 8.04 2fyhA12 GLU 98 HA 0.02 0.10 0.37 -0.75 4.29 4.02 2fyhA12 GLU 98 HB2 -0.08 -0.05 0.10 -0.04 2.09 2.02 2fyhA12 GLU 98 HB3 -0.02 0.08 0.03 -0.04 1.99 2.03 2fyhA12 GLU 98 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.31 2fyhA12 GLU 98 HG3 -0.02 0.07 0.04 -0.04 2.34 2.40 2fyhA12 ILE 99 H -0.09 0.10 -0.15 -0.55 8.25 7.57 2fyhA12 ILE 99 HA -0.06 0.08 0.37 -0.75 4.18 3.82 2fyhA12 ILE 99 HB -0.06 -0.08 0.09 -0.04 1.89 1.80 2fyhA12 ILE 99 HG12 -0.23 -0.07 0.06 -0.04 1.49 1.21 2fyhA12 ILE 99 HG13 -0.09 0.03 0.02 -0.04 1.21 1.13 2fyhA12 ILE 99 HG23 -0.06 0.03 -0.03 -0.04 0.93 0.83 2fyhA12 ILE 99 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 2fyhA12 ILE 100 H -0.05 0.04 -0.20 -0.55 8.25 7.50 2fyhA12 ILE 100 HA -0.15 0.02 0.33 -0.75 4.18 3.62 2fyhA12 ILE 100 HB 0.06 0.14 0.14 -0.04 1.89 2.19 2fyhA12 ILE 100 HG12 -0.02 0.01 0.05 -0.04 1.49 1.49 2fyhA12 ILE 100 HG13 -0.00 -0.10 0.08 -0.04 1.21 1.15 2fyhA12 ILE 100 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.84 2fyhA12 ILE 100 HD13 0.10 0.01 -0.00 -0.04 0.88 0.94 2fyhA12 LYS 101 H -0.01 0.52 -0.19 -0.55 8.42 8.18 2fyhA12 LYS 101 HA -0.21 0.02 0.36 -0.75 4.32 3.73 2fyhA12 LYS 101 HB2 0.02 0.19 0.22 -0.04 1.87 2.26 2fyhA12 LYS 101 HB3 0.05 -0.02 0.04 -0.04 1.79 1.81 2fyhA12 LYS 101 HG2 0.31 0.03 0.00 -0.04 1.46 1.77 2fyhA12 LYS 101 HG3 0.18 0.03 0.02 -0.04 1.46 1.66 2fyhA12 LYS 101 HD2 0.11 -0.08 -0.10 -0.04 1.69 1.58 2fyhA12 LYS 101 HD3 0.06 -0.06 -0.02 -0.04 1.68 1.62 2fyhA12 LYS 101 HE2 0.13 0.08 0.04 -0.04 2.99 3.20 2fyhA12 LYS 101 HE3 0.08 -0.04 0.01 -0.04 2.99 3.00 2fyhA12 LYS 102 H -0.08 0.52 -0.00 -0.55 8.42 8.30 2fyhA12 LYS 102 HA -0.03 0.00 0.42 -0.75 4.32 3.95 2fyhA12 LYS 102 HB2 -0.10 0.09 0.19 -0.04 1.87 2.02 2fyhA12 LYS 102 HB3 0.14 -0.03 0.05 -0.04 1.79 1.91 2fyhA12 LYS 102 HG2 0.01 -0.05 0.07 -0.04 1.46 1.46 2fyhA12 LYS 102 HG3 -0.01 0.14 0.02 -0.04 1.46 1.57 2fyhA12 LYS 102 HD2 0.09 -0.04 -0.02 -0.04 1.69 1.68 2fyhA12 LYS 102 HD3 0.12 0.01 0.01 -0.04 1.68 1.78 2fyhA12 LYS 102 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2fyhA12 LYS 102 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.88 2fyhA12 ILE 103 H -0.41 0.57 -0.07 -0.55 8.25 7.79 2fyhA12 ILE 103 HA -0.44 -0.01 0.40 -0.75 4.18 3.37 2fyhA12 ILE 103 HB -0.36 0.12 0.08 -0.04 1.89 1.69 2fyhA12 ILE 103 HG12 -1.90 -0.00 -0.05 -0.04 1.49 -0.50 2fyhA12 ILE 103 HG13 -1.03 0.10 0.02 -0.04 1.21 0.25 2fyhA12 ILE 103 HG23 -0.23 -0.03 -0.08 -0.04 0.93 0.54 2fyhA12 ILE 103 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.40 2fyhA12 ALA 104 H -0.33 0.73 -0.14 -0.55 8.40 8.11 2fyhA12 ALA 104 HA -0.28 -0.05 0.34 -0.75 4.34 3.60 2fyhA12 ALA 104 HB3 -0.82 0.06 0.10 -0.04 1.41 0.70 2fyhA12 LYS 105 H -0.16 0.51 -0.25 -0.55 8.42 7.97 2fyhA12 LYS 105 HA -0.05 0.06 0.63 -0.75 4.32 4.21 2fyhA12 LYS 105 HB2 -0.04 0.05 0.13 -0.04 1.87 1.97 2fyhA12 LYS 105 HB3 -0.02 0.10 0.16 -0.04 1.79 1.99 2fyhA12 LYS 105 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2fyhA12 LYS 105 HG3 -0.00 -0.08 -0.00 -0.04 1.46 1.33 2fyhA12 LYS 105 HD2 0.01 0.00 0.08 -0.04 1.69 1.75 2fyhA12 LYS 105 HD3 0.02 0.07 0.07 -0.04 1.68 1.80 2fyhA12 LYS 105 HE2 0.02 -0.05 0.01 -0.04 2.99 2.92 2fyhA12 LYS 105 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2fyhA12 GLU 106 H -0.05 0.54 0.02 -0.55 8.60 8.55 2fyhA12 GLU 106 HA 0.01 0.03 0.44 -0.75 4.29 4.01 2fyhA12 GLU 106 HB2 0.13 0.07 0.10 -0.04 2.09 2.35 2fyhA12 GLU 106 HB3 0.07 0.03 0.11 -0.04 1.99 2.15 2fyhA12 GLU 106 HG2 0.15 -0.00 -0.04 -0.04 2.34 2.42 2fyhA12 GLU 106 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.24 2fyhA12 ILE 107 H -0.08 0.72 -0.08 -0.55 8.25 8.26 2fyhA12 ILE 107 HA -0.07 0.01 0.35 -0.75 4.18 3.72 2fyhA12 ILE 107 HB -0.10 0.09 0.07 -0.04 1.89 1.90 2fyhA12 ILE 107 HG12 -0.07 -0.08 -0.03 -0.04 1.49 1.26 2fyhA12 ILE 107 HG13 -0.09 0.11 0.06 -0.04 1.21 1.25 2fyhA12 ILE 107 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.63 2fyhA12 ILE 107 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.51 2fyhA12 ASP 108 H -0.06 0.37 -0.25 -0.55 8.40 7.90 2fyhA12 ASP 108 HA -0.07 0.05 0.44 -0.75 4.63 4.29 2fyhA12 ASP 108 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 2fyhA12 ASP 108 HB3 0.00 -0.00 0.15 -0.04 2.70 2.81 2fyhA12 ASP 109 H -0.02 0.64 -0.01 -0.55 8.40 8.47 2fyhA12 ASP 109 HA 0.01 -0.03 0.33 -0.75 4.63 4.19 2fyhA12 ASP 109 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 2fyhA12 ASP 109 HB3 -0.01 0.10 0.22 -0.04 2.70 2.98 2fyhA12 GLU 110 H -0.03 0.41 -0.49 -0.55 8.60 7.95 2fyhA12 GLU 110 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2fyhA12 GLU 110 HB2 -0.06 0.15 0.12 -0.04 2.09 2.26 2fyhA12 GLU 110 HB3 -0.04 -0.08 0.01 -0.04 1.99 1.83 2fyhA12 GLU 110 HG2 -0.02 0.11 0.07 -0.04 2.34 2.47 2fyhA12 GLU 110 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 2fyhA12 LEU 111 H -0.10 0.46 -0.02 -0.55 8.37 8.17 2fyhA12 LEU 111 HA -0.15 -0.08 0.40 -0.75 4.35 3.77 2fyhA12 LEU 111 HB2 -0.23 0.14 0.19 -0.04 1.64 1.71 2fyhA12 LEU 111 HB3 -0.85 -0.07 -0.01 -0.04 1.64 0.67 2fyhA12 LEU 111 HG -0.28 0.08 0.09 -0.04 1.64 1.48 2fyhA12 LEU 111 HD13 -0.41 -0.01 -0.13 -0.04 0.93 0.34 2fyhA12 LEU 111 HD23 -0.75 -0.04 -0.05 -0.04 0.89 0.01 2fyhA12 ALA 112 H 0.02 0.68 -0.53 -0.55 8.40 8.02 2fyhA12 ALA 112 HA 0.14 0.13 0.36 -0.75 4.34 4.22 2fyhA12 ALA 112 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 2fyhA12 LYS 113 H 0.05 0.48 -0.61 -0.55 8.42 7.78 2fyhA12 LYS 113 HA 0.05 0.09 0.62 -0.75 4.32 4.32 2fyhA12 LYS 113 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 2fyhA12 LYS 113 HB3 0.03 0.06 0.13 -0.04 1.79 1.97 2fyhA12 LYS 113 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 2fyhA12 LYS 113 HG3 0.03 -0.01 -0.12 -0.04 1.46 1.32 2fyhA12 LYS 113 HD2 0.02 0.02 0.08 -0.04 1.69 1.77 2fyhA12 LYS 113 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2fyhA12 LYS 113 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 2fyhA12 LYS 113 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2fyhA12 LEU 114 H 0.11 0.21 0.03 -0.55 8.37 8.17 2fyhA12 LEU 114 HA 0.10 0.01 0.45 -0.75 4.35 4.16 2fyhA12 LEU 114 HB2 0.36 0.10 0.07 -0.04 1.64 2.13 2fyhA12 LEU 114 HB3 0.25 -0.09 0.08 -0.04 1.64 1.85 2fyhA12 LEU 114 HG 0.04 0.06 0.06 -0.04 1.64 1.76 2fyhA12 LEU 114 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2fyhA12 LEU 114 HD23 0.05 -0.01 0.01 -0.04 0.89 0.89 2fyhA12 GLY 115 H 0.26 0.32 -0.41 -0.55 8.43 8.06 2fyhA12 GLY 115 HA2 0.03 0.04 0.19 -0.51 4.01 3.76 2fyhA12 GLY 115 HA3 -0.06 0.13 0.93 -0.51 4.01 4.50 2fyhA12 PHE 116 H 0.23 0.25 0.07 -0.55 8.34 8.34 2fyhA12 PHE 116 HA 0.03 0.15 0.82 -0.75 4.62 4.86 2fyhA12 PHE 116 HB2 0.02 -0.08 -0.31 -0.04 3.15 2.73 2fyhA12 PHE 116 HB3 0.03 0.09 0.01 -0.04 3.06 3.14 2fyhA12 PHE 116 HD2 -0.00 0.09 -0.18 -0.04 7.28 7.14 2fyhA12 PHE 116 HE2 -0.03 -0.08 -0.22 -0.04 7.38 7.01 2fyhA12 PHE 116 HZ -0.02 -0.15 -0.10 -0.04 7.32 7.01 2fyhA12 LYS 117 H 0.15 0.15 0.11 -0.55 8.42 8.28 2fyhA12 LYS 117 HA 0.08 0.05 0.45 -0.75 4.32 4.15 2fyhA12 LYS 117 HB2 0.07 0.01 0.08 -0.04 1.87 1.99 2fyhA12 LYS 117 HB3 0.13 0.01 0.01 -0.04 1.79 1.89 2fyhA12 LYS 117 HG2 0.06 0.04 -0.23 -0.04 1.46 1.29 2fyhA12 LYS 117 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 2fyhA12 LYS 117 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.64 2fyhA12 LYS 117 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 2fyhA12 LYS 117 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2fyhA12 LYS 117 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2fyhA12 LYS 118 H 0.06 0.14 0.15 -0.55 8.42 8.22 2fyhA12 LYS 118 HA 0.07 0.18 0.88 -0.75 4.32 4.70 2fyhA12 LYS 118 HB2 0.05 0.08 -0.02 -0.04 1.87 1.94 2fyhA12 LYS 118 HB3 0.04 -0.05 0.08 -0.04 1.79 1.82 2fyhA12 LYS 118 HG2 0.04 0.01 -0.24 -0.04 1.46 1.23 2fyhA12 LYS 118 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 2fyhA12 LYS 118 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 2fyhA12 LYS 118 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2fyhA12 LYS 118 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 2fyhA12 LYS 118 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2fyhA12 GLU 119 H 0.08 0.23 0.05 -0.55 8.60 8.41 2fyhA12 GLU 119 HA 0.05 0.09 0.79 -0.75 4.29 4.47 2fyhA12 GLU 119 HB2 0.09 0.06 -0.11 -0.04 2.09 2.09 2fyhA12 GLU 119 HB3 0.09 0.00 -0.05 -0.04 1.99 1.99 2fyhA12 GLU 119 HG2 0.12 -0.01 0.12 -0.04 2.34 2.53 2fyhA12 GLU 119 HG3 0.18 0.02 -0.10 -0.04 2.34 2.40 2fyhA12 GLY 120 H 0.04 0.17 0.09 -0.55 8.43 8.18 2fyhA12 GLY 120 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 2fyhA12 GLY 120 HA3 0.03 -0.01 0.34 -0.51 4.01 3.87 2fyhA12 ASN 121 H 0.04 0.06 -0.01 -0.55 8.53 8.08 2fyhA12 ASN 121 HA 0.08 0.12 0.72 -0.75 4.76 4.92 2fyhA12 ASN 121 HB2 0.03 -0.01 0.04 -0.04 2.88 2.90 2fyhA12 ASN 121 HB3 0.02 -0.03 0.12 -0.04 2.79 2.86 2fyhA12 ASN 121 HD21 -0.01 -0.05 -0.19 -0.04 7.03 6.74 2fyhA12 ASN 121 HD22 0.00 0.01 -0.23 -0.04 7.74 7.48 2fyhA12 PHE 122 H 0.20 0.17 0.17 -0.55 8.34 8.32 2fyhA12 PHE 122 HA 0.03 0.14 0.75 -0.75 4.62 4.78 2fyhA12 PHE 122 HB2 0.02 0.09 -0.01 -0.04 3.15 3.21 2fyhA12 PHE 122 HB3 0.02 -0.04 0.10 -0.04 3.06 3.09 2fyhA12 PHE 122 HD2 0.02 -0.07 -0.10 -0.04 7.28 7.09 2fyhA12 PHE 122 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 2fyhA12 PHE 122 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.19 2fyhA12 VAL 123 H -0.91 0.25 0.12 -0.55 8.24 7.16 2fyhA12 VAL 123 HA -0.24 0.12 0.85 -0.75 4.13 4.11 2fyhA12 VAL 123 HB -0.15 -0.00 0.00 -0.04 2.12 1.93 2fyhA12 VAL 123 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 2fyhA12 VAL 123 HG23 -0.08 0.06 -0.37 -0.04 0.95 0.52 2fyhA12 ALA 124 H -0.11 0.15 0.08 -0.55 8.40 7.98 2fyhA12 ALA 124 HA -0.16 0.19 0.64 -0.75 4.34 4.25 2fyhA12 ALA 124 HB3 0.18 0.00 0.09 -0.04 1.41 1.64 2fyhA12 HIS 125 H -0.36 0.34 0.22 -0.55 8.41 8.07 2fyhA12 HIS 125 HA 0.16 0.26 0.81 -0.75 4.63 5.11 2fyhA12 HIS 125 HB2 0.25 0.02 -0.01 -0.04 3.26 3.48 2fyhA12 HIS 125 HB3 -0.04 -0.03 -0.24 -0.04 3.20 2.85 2fyhA12 HIS 125 HD2 -0.06 -0.09 -0.29 -0.04 6.97 6.48 2fyhA12 HIS 125 HE1 -0.26 -0.02 -0.01 -0.04 7.75 7.42 2fyhA12 ILE 126 H 0.35 0.45 0.11 -0.55 8.25 8.61 2fyhA12 ILE 126 HA 0.12 0.16 0.83 -0.75 4.18 4.54 2fyhA12 ILE 126 HB 0.08 -0.09 0.04 -0.04 1.89 1.89 2fyhA12 ILE 126 HG12 0.07 0.07 -0.21 -0.04 1.49 1.38 2fyhA12 ILE 126 HG13 0.08 0.12 -0.52 -0.04 1.21 0.85 2fyhA12 ILE 126 HG23 0.14 0.06 -0.20 -0.04 0.93 0.89 2fyhA12 ILE 126 HD13 0.11 -0.04 -0.40 -0.04 0.88 0.51 2fyhA12 THR 127 H 0.21 0.18 0.05 -0.55 8.28 8.16 2fyhA12 THR 127 HA 0.34 0.14 0.71 -0.75 4.39 4.82 2fyhA12 THR 127 HB 0.14 0.00 0.11 -0.04 4.32 4.53 2fyhA12 THR 127 HG23 0.16 0.07 -0.09 -0.04 1.22 1.31 2fyhA12 LEU 128 H 0.21 0.35 0.25 -0.55 8.37 8.64 2fyhA12 LEU 128 HA 0.35 0.10 0.53 -0.75 4.35 4.58 2fyhA12 LEU 128 HB2 0.15 -0.03 -0.03 -0.04 1.64 1.70 2fyhA12 LEU 128 HB3 0.24 -0.04 -0.05 -0.04 1.64 1.75 2fyhA12 LEU 128 HG 0.01 0.06 -0.03 -0.04 1.64 1.64 2fyhA12 LEU 128 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 2fyhA12 LEU 128 HD23 -0.38 0.00 -0.04 -0.04 0.89 0.44 2fyhA12 GLY 129 H 0.17 0.32 0.10 -0.55 8.43 8.47 2fyhA12 GLY 129 HA2 0.09 0.19 0.22 -0.51 4.01 3.99 2fyhA12 GLY 129 HA3 0.06 0.02 0.12 -0.51 4.01 3.71 2fyhA12 ARG 130 H -0.05 0.26 0.14 -0.55 8.46 8.26 2fyhA12 ARG 130 HA 0.01 0.16 1.08 -0.75 4.34 4.83 2fyhA12 ARG 130 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 2fyhA12 ARG 130 HB3 -0.00 0.14 0.06 -0.04 1.80 1.95 2fyhA12 ARG 130 HG2 0.05 0.04 -0.05 -0.04 1.67 1.67 2fyhA12 ARG 130 HG3 0.03 -0.04 -0.22 -0.04 1.67 1.40 2fyhA12 ARG 130 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2fyhA12 ARG 130 HD3 0.02 0.04 -0.02 -0.04 3.22 3.21 2fyhA12 VAL 131 H -0.03 0.62 0.23 -0.55 8.24 8.50 2fyhA12 VAL 131 HA -0.16 0.30 0.94 -0.75 4.13 4.46 2fyhA12 VAL 131 HB -0.08 0.09 0.07 -0.04 2.12 2.16 2fyhA12 VAL 131 HG13 -0.14 -0.00 -0.27 -0.04 0.97 0.52 2fyhA12 VAL 131 HG23 -0.10 -0.06 -0.32 -0.04 0.95 0.42 2fyhA12 LYS 132 H -0.23 0.57 0.28 -0.55 8.42 8.49 2fyhA12 LYS 132 HA -0.01 0.16 0.78 -0.75 4.32 4.50 2fyhA12 LYS 132 HB2 -0.37 -0.05 0.17 -0.04 1.87 1.58 2fyhA12 LYS 132 HB3 0.07 0.00 0.01 -0.04 1.79 1.83 2fyhA12 LYS 132 HG2 -0.08 -0.00 -0.18 -0.04 1.46 1.16 2fyhA12 LYS 132 HG3 -0.07 -0.02 -0.04 -0.04 1.46 1.29 2fyhA12 LYS 132 HD2 0.04 0.04 0.03 -0.04 1.69 1.75 2fyhA12 LYS 132 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 2fyhA12 LYS 132 HE2 0.16 -0.00 -0.02 -0.04 2.99 3.09 2fyhA12 LYS 132 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2fyhA12 PHE 133 H -0.51 0.15 0.24 -0.55 8.34 7.66 2fyhA12 PHE 133 HA -0.04 0.14 0.62 -0.75 4.62 4.58 2fyhA12 PHE 133 HB2 -0.02 0.03 0.03 -0.04 3.15 3.14 2fyhA12 PHE 133 HB3 -0.02 0.13 -0.11 -0.04 3.06 3.02 2fyhA12 PHE 133 HD2 -0.03 0.03 -0.23 -0.04 7.28 7.02 2fyhA12 PHE 133 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.31 2fyhA12 PHE 133 HZ -0.02 0.02 -0.01 -0.04 7.32 7.26 2fyhA12 VAL 134 H 0.07 0.28 0.17 -0.55 8.24 8.21 2fyhA12 VAL 134 HA 0.02 0.30 1.04 -0.75 4.13 4.74 2fyhA12 VAL 134 HB -0.09 -0.07 -0.02 -0.04 2.12 1.90 2fyhA12 VAL 134 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.79 2fyhA12 VAL 134 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.62 2fyhA12 LYS 135 H 0.02 0.23 0.10 -0.55 8.42 8.22 2fyhA12 LYS 135 HA 0.03 0.22 0.88 -0.75 4.32 4.69 2fyhA12 LYS 135 HB2 0.03 0.06 0.16 -0.04 1.87 2.08 2fyhA12 LYS 135 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 2fyhA12 LYS 135 HG2 0.02 -0.00 0.02 -0.04 1.46 1.45 2fyhA12 LYS 135 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 2fyhA12 LYS 135 HD2 0.13 -0.08 -0.33 -0.04 1.69 1.37 2fyhA12 LYS 135 HD3 0.09 0.10 0.00 -0.04 1.68 1.83 2fyhA12 LYS 135 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2fyhA12 LYS 135 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 2fyhA12 ASP 136 H -0.01 0.02 0.04 -0.55 8.40 7.91 2fyhA12 ASP 136 HA -0.01 0.12 0.73 -0.75 4.63 4.71 2fyhA12 ASP 136 HB2 -0.01 0.08 0.06 -0.04 2.71 2.80 2fyhA12 ASP 136 HB3 -0.03 0.01 0.12 -0.04 2.70 2.76 2fyhA12 LYS 137 H -0.01 0.19 0.16 -0.55 8.42 8.20 2fyhA12 LYS 137 HA -0.03 0.22 0.56 -0.75 4.32 4.32 2fyhA12 LYS 137 HB2 -0.00 0.12 0.06 -0.04 1.87 2.02 2fyhA12 LYS 137 HB3 -0.00 -0.13 0.21 -0.04 1.79 1.84 2fyhA12 LYS 137 HG2 -0.00 -0.05 -0.19 -0.04 1.46 1.18 2fyhA12 LYS 137 HG3 -0.01 0.08 -0.00 -0.04 1.46 1.49 2fyhA12 LYS 137 HD2 0.02 0.07 0.01 -0.04 1.69 1.75 2fyhA12 LYS 137 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 2fyhA12 LYS 137 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2fyhA12 LYS 137 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2fyhA12 LEU 138 H -0.01 0.15 0.11 -0.55 8.37 8.08 2fyhA12 LEU 138 HA -0.01 0.08 0.35 -0.75 4.35 4.02 2fyhA12 LEU 138 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.67 2fyhA12 LEU 138 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 2fyhA12 LEU 138 HG -0.00 -0.01 0.11 -0.04 1.64 1.70 2fyhA12 LEU 138 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 2fyhA12 LEU 138 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 2fyhA12 GLY 139 H -0.02 0.05 -0.34 -0.55 8.43 7.58 2fyhA12 GLY 139 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 2fyhA12 GLY 139 HA3 -0.03 0.07 0.16 -0.51 4.01 3.71 2fyhA12 LEU 140 H -0.03 0.40 -0.51 -0.55 8.37 7.68 2fyhA12 LEU 140 HA -0.05 0.00 0.34 -0.75 4.35 3.88 2fyhA12 LEU 140 HB2 -0.04 0.05 0.15 -0.04 1.64 1.75 2fyhA12 LEU 140 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2fyhA12 LEU 140 HG -0.05 0.19 0.23 -0.04 1.64 1.96 2fyhA12 LEU 140 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.82 2fyhA12 LEU 140 HD23 -0.08 -0.04 -0.01 -0.04 0.89 0.72 2fyhA12 ALA 141 H -0.03 0.30 -0.04 -0.55 8.40 8.09 2fyhA12 ALA 141 HA -0.04 0.06 0.49 -0.75 4.34 4.10 2fyhA12 ALA 141 HB3 -0.02 0.01 0.05 -0.04 1.41 1.40 2fyhA12 MET 142 H -0.01 0.44 0.02 -0.55 8.47 8.36 2fyhA12 MET 142 HA -0.00 -0.01 0.29 -0.75 4.52 4.05 2fyhA12 MET 142 HB2 0.00 0.01 -0.08 -0.04 2.15 2.04 2fyhA12 MET 142 HB3 0.01 0.01 -0.02 -0.04 2.03 1.99 2fyhA12 MET 142 HG2 -0.01 0.05 -0.02 -0.04 2.63 2.61 2fyhA12 MET 142 HG3 -0.00 -0.08 -0.15 -0.04 2.56 2.29 2fyhA12 MET 142 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2fyhA12 LYS 143 H -0.00 0.58 -0.60 -0.55 8.42 7.85 2fyhA12 LYS 143 HA 0.11 0.01 0.51 -0.75 4.32 4.20 2fyhA12 LYS 143 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 2fyhA12 LYS 143 HB3 -0.01 0.13 0.17 -0.04 1.79 2.03 2fyhA12 LYS 143 HG2 0.12 -0.09 -0.24 -0.04 1.46 1.22 2fyhA12 LYS 143 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.39 2fyhA12 LYS 143 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2fyhA12 LYS 143 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2fyhA12 LYS 143 HE2 -0.14 0.28 0.11 -0.04 2.99 3.20 2fyhA12 LYS 143 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 2fyhA12 LEU 144 H -0.01 0.55 0.11 -0.55 8.37 8.47 2fyhA12 LEU 144 HA -0.02 -0.02 0.32 -0.75 4.35 3.88 2fyhA12 LEU 144 HB2 -0.05 0.04 0.18 -0.04 1.64 1.77 2fyhA12 LEU 144 HB3 -0.09 -0.02 -0.01 -0.04 1.64 1.48 2fyhA12 LEU 144 HG -0.05 0.26 0.18 -0.04 1.64 1.99 2fyhA12 LEU 144 HD13 -0.09 -0.05 -0.10 -0.04 0.93 0.64 2fyhA12 LEU 144 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 2fyhA12 LYS 145 H -0.02 0.67 -0.43 -0.55 8.42 8.09 2fyhA12 LYS 145 HA -0.04 -0.02 0.32 -0.75 4.32 3.83 2fyhA12 LYS 145 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.78 2fyhA12 LYS 145 HB3 -0.01 0.19 0.01 -0.04 1.79 1.94 2fyhA12 LYS 145 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 2fyhA12 LYS 145 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 2fyhA12 LYS 145 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 2fyhA12 LYS 145 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2fyhA12 LYS 145 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2fyhA12 LYS 145 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 2fyhA12 GLU 146 H 0.00 0.58 -0.25 -0.55 8.60 8.39 2fyhA12 GLU 146 HA -0.07 0.03 0.58 -0.75 4.29 4.07 2fyhA12 GLU 146 HB2 0.03 0.23 0.23 -0.04 2.09 2.54 2fyhA12 GLU 146 HB3 -0.17 -0.06 0.04 -0.04 1.99 1.76 2fyhA12 GLU 146 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 2fyhA12 GLU 146 HG3 0.03 0.01 0.08 -0.04 2.34 2.41 2fyhA12 LEU 147 H -0.01 0.42 -0.04 -0.55 8.37 8.20 2fyhA12 LEU 147 HA -0.10 0.08 0.64 -0.75 4.35 4.21 2fyhA12 LEU 147 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 2fyhA12 LEU 147 HB3 0.03 -0.03 0.14 -0.04 1.64 1.74 2fyhA12 LEU 147 HG 0.07 -0.01 0.01 -0.04 1.64 1.67 2fyhA12 LEU 147 HD13 0.09 0.05 -0.11 -0.04 0.93 0.91 2fyhA12 LEU 147 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 2fyhA12 ALA 148 H -0.07 0.20 -0.77 -0.55 8.40 7.21 2fyhA12 ALA 148 HA -0.08 0.02 0.70 -0.75 4.34 4.23 2fyhA12 ALA 148 HB3 -0.07 0.01 0.06 -0.04 1.41 1.38 2fyhA12 ASN 149 H -0.10 0.17 -0.12 -0.55 8.53 7.93 2fyhA12 ASN 149 HA -0.09 0.17 0.86 -0.75 4.76 4.94 2fyhA12 ASN 149 HB2 -0.08 0.08 0.08 -0.04 2.88 2.91 2fyhA12 ASN 149 HB3 -0.07 -0.06 0.05 -0.04 2.79 2.67 2fyhA12 ASN 149 HD21 -0.05 0.13 -0.00 -0.04 7.03 7.06 2fyhA12 ASN 149 HD22 -0.04 -0.04 -0.06 -0.04 7.74 7.56 2fyhA12 GLU 150 H -0.17 0.11 0.04 -0.55 8.60 8.03 2fyhA12 GLU 150 HA -0.21 -0.05 0.45 -0.75 4.29 3.74 2fyhA12 GLU 150 HB2 -0.20 0.28 0.27 -0.04 2.09 2.40 2fyhA12 GLU 150 HB3 -0.38 -0.03 0.16 -0.04 1.99 1.70 2fyhA12 GLU 150 HG2 -0.19 -0.06 0.07 -0.04 2.34 2.12 2fyhA12 GLU 150 HG3 -0.19 -0.04 0.01 -0.04 2.34 2.07 2fyhA12 ASP 151 H -0.20 0.06 0.32 -0.55 8.40 8.03 2fyhA12 ASP 151 HA -0.26 0.02 0.50 -0.75 4.63 4.14 2fyhA12 ASP 151 HB2 -0.09 0.06 0.19 -0.04 2.71 2.82 2fyhA12 ASP 151 HB3 -0.10 -0.01 0.08 -0.04 2.70 2.63 2fyhA12 PHE 152 H -0.01 0.17 0.39 -0.55 8.34 8.33 2fyhA12 PHE 152 HA -0.04 0.20 0.97 -0.75 4.62 4.99 2fyhA12 PHE 152 HB2 -0.02 0.28 0.17 -0.04 3.15 3.54 2fyhA12 PHE 152 HB3 -0.05 -0.09 0.07 -0.04 3.06 2.94 2fyhA12 PHE 152 HD2 -0.05 -0.02 -0.20 -0.04 7.28 6.97 2fyhA12 PHE 152 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 2fyhA12 PHE 152 HZ -0.08 -0.02 -0.04 -0.04 7.32 7.14 2fyhA12 GLY 153 H 0.11 0.10 0.34 -0.55 8.43 8.43 2fyhA12 GLY 153 HA2 0.07 0.00 0.32 -0.51 4.01 3.88 2fyhA12 GLY 153 HA3 0.09 0.27 0.97 -0.51 4.01 4.83 2fyhA12 SER 154 H 0.11 0.25 0.22 -0.55 8.46 8.50 2fyhA12 SER 154 HA 0.28 0.09 0.87 -0.75 4.49 4.97 2fyhA12 SER 154 HB2 0.09 0.12 0.08 -0.04 3.95 4.20 2fyhA12 SER 154 HB3 0.10 -0.01 -0.08 -0.04 3.93 3.89 2fyhA12 PHE 155 H 0.17 0.78 0.35 -0.55 8.34 9.09 2fyhA12 PHE 155 HA 0.02 0.03 0.45 -0.75 4.62 4.37 2fyhA12 PHE 155 HB2 0.03 -0.07 0.15 -0.04 3.15 3.23 2fyhA12 PHE 155 HB3 0.04 0.16 -0.16 -0.04 3.06 3.05 2fyhA12 PHE 155 HD2 0.05 -0.05 -0.21 -0.04 7.28 7.03 2fyhA12 PHE 155 HE2 0.06 0.06 -0.20 -0.04 7.38 7.25 2fyhA12 PHE 155 HZ 0.07 0.01 -0.12 -0.04 7.32 7.23 2fyhA12 ILE 156 H 0.10 0.15 0.19 -0.55 8.25 8.14 2fyhA12 ILE 156 HA -0.25 0.34 1.19 -0.75 4.18 4.70 2fyhA12 ILE 156 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 2fyhA12 ILE 156 HG12 -0.12 0.04 -0.49 -0.04 1.49 0.88 2fyhA12 ILE 156 HG13 -0.07 -0.12 -0.37 -0.04 1.21 0.60 2fyhA12 ILE 156 HG23 -0.03 0.04 -0.35 -0.04 0.93 0.54 2fyhA12 ILE 156 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.71 2fyhA12 VAL 157 H -0.16 0.33 0.22 -0.55 8.24 8.08 2fyhA12 VAL 157 HA 0.03 0.07 0.65 -0.75 4.13 4.13 2fyhA12 VAL 157 HB -0.05 -0.05 0.27 -0.04 2.12 2.24 2fyhA12 VAL 157 HG13 0.01 0.04 -0.12 -0.04 0.97 0.87 2fyhA12 VAL 157 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.79 2fyhA12 GLU 158 H 0.06 0.14 0.25 -0.55 8.60 8.50 2fyhA12 GLU 158 HA 0.02 0.19 0.83 -0.75 4.29 4.58 2fyhA12 GLU 158 HB2 0.05 -0.18 0.25 -0.04 2.09 2.17 2fyhA12 GLU 158 HB3 0.03 0.01 0.08 -0.04 1.99 2.08 2fyhA12 GLU 158 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 2fyhA12 GLU 158 HG3 0.03 0.01 -0.24 -0.04 2.34 2.10 2fyhA12 ALA 159 H 0.05 -0.03 0.22 -0.55 8.40 8.09 2fyhA12 ALA 159 HA 0.05 0.27 0.86 -0.75 4.34 4.77 2fyhA12 ALA 159 HB3 0.05 -0.06 0.29 -0.04 1.41 1.65 2fyhA12 ILE 160 H 0.11 0.46 0.34 -0.55 8.25 8.61 2fyhA12 ILE 160 HA 0.05 0.14 0.99 -0.75 4.18 4.60 2fyhA12 ILE 160 HB 0.19 -0.02 0.02 -0.04 1.89 2.03 2fyhA12 ILE 160 HG12 0.03 0.02 -0.12 -0.04 1.49 1.38 2fyhA12 ILE 160 HG13 0.04 -0.02 -0.62 -0.04 1.21 0.56 2fyhA12 ILE 160 HG23 0.04 0.02 -0.02 -0.04 0.93 0.94 2fyhA12 ILE 160 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2fyhA12 GLU 161 H -0.02 0.59 0.38 -0.55 8.60 9.00 2fyhA12 GLU 161 HA -0.14 0.16 1.09 -0.75 4.29 4.64 2fyhA12 GLU 161 HB2 -0.09 -0.06 -0.10 -0.04 2.09 1.80 2fyhA12 GLU 161 HB3 -0.16 -0.00 0.03 -0.04 1.99 1.82 2fyhA12 GLU 161 HG2 -0.24 0.02 -0.21 -0.04 2.34 1.87 2fyhA12 GLU 161 HG3 -0.17 0.06 0.11 -0.04 2.34 2.30 2fyhA12 LEU 162 H -0.22 0.67 0.40 -0.55 8.37 8.66 2fyhA12 LEU 162 HA -0.29 0.20 1.15 -0.75 4.35 4.66 2fyhA12 LEU 162 HB2 -0.11 0.00 -0.04 -0.04 1.64 1.45 2fyhA12 LEU 162 HB3 -0.19 0.00 0.20 -0.04 1.64 1.61 2fyhA12 LEU 162 HG -0.19 -0.03 -0.33 -0.04 1.64 1.05 2fyhA12 LEU 162 HD13 -0.16 0.06 -0.13 -0.04 0.93 0.66 2fyhA12 LEU 162 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.63 2fyhA12 LYS 163 H -0.63 0.60 0.36 -0.55 8.42 8.20 2fyhA12 LYS 163 HA -0.26 0.04 1.12 -0.75 4.32 4.46 2fyhA12 LYS 163 HB2 -0.79 0.05 0.01 -0.04 1.87 1.10 2fyhA12 LYS 163 HB3 -0.27 0.06 0.09 -0.04 1.79 1.63 2fyhA12 LYS 163 HG2 -0.20 -0.05 -0.16 -0.04 1.46 1.00 2fyhA12 LYS 163 HG3 -0.39 -0.08 -0.34 -0.04 1.46 0.61 2fyhA12 LYS 163 HD2 -0.14 -0.03 -0.13 -0.04 1.69 1.35 2fyhA12 LYS 163 HD3 -0.07 0.06 -0.11 -0.04 1.68 1.52 2fyhA12 LYS 163 HE2 0.12 0.04 -0.18 -0.04 2.99 2.92 2fyhA12 LYS 163 HE3 -0.03 -0.10 -0.32 -0.04 2.99 2.50 2fyhA12 LYS 164 H -0.18 0.48 0.35 -0.55 8.42 8.53 2fyhA12 LYS 164 HA -0.04 0.20 0.96 -0.75 4.32 4.68 2fyhA12 LYS 164 HB2 -0.04 -0.02 -0.09 -0.04 1.87 1.68 2fyhA12 LYS 164 HB3 -0.08 -0.04 -0.15 -0.04 1.79 1.48 2fyhA12 LYS 164 HG2 -0.06 0.10 -0.06 -0.04 1.46 1.40 2fyhA12 LYS 164 HG3 -0.06 -0.07 -0.25 -0.04 1.46 1.04 2fyhA12 LYS 164 HD2 -0.01 -0.03 -0.18 -0.04 1.69 1.43 2fyhA12 LYS 164 HD3 -0.01 0.02 -0.20 -0.04 1.68 1.45 2fyhA12 LYS 164 HE2 -0.04 0.01 -0.16 -0.04 2.99 2.77 2fyhA12 LYS 164 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 2fyhA12 SER 165 H -0.00 0.21 -0.02 -0.55 8.46 8.10 2fyhA12 SER 165 HA -0.16 0.24 0.90 -0.75 4.49 4.71 2fyhA12 SER 165 HB2 -0.17 0.03 -0.14 -0.04 3.95 3.64 2fyhA12 SER 165 HB3 0.03 0.02 0.19 -0.04 3.93 4.12 2fyhA12 THR 166 H 0.08 0.53 0.22 -0.55 8.28 8.56 2fyhA12 THR 166 HA 0.05 0.15 0.96 -0.75 4.39 4.79 2fyhA12 THR 166 HB 0.04 -0.04 0.14 -0.04 4.32 4.42 2fyhA12 THR 166 HG23 0.03 0.04 -0.07 -0.04 1.22 1.17 2fyhA12 LEU 167 H 0.06 0.16 0.11 -0.55 8.37 8.15 2fyhA12 LEU 167 HA 0.07 -0.00 0.55 -0.75 4.35 4.21 2fyhA12 LEU 167 HB2 0.04 0.00 0.11 -0.04 1.64 1.76 2fyhA12 LEU 167 HB3 0.04 0.05 -0.07 -0.04 1.64 1.62 2fyhA12 LEU 167 HG 0.07 -0.02 -0.01 -0.04 1.64 1.65 2fyhA12 LEU 167 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2fyhA12 LEU 167 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2fyhA12 THR 168 H 0.04 0.24 -0.00 -0.55 8.28 8.01 2fyhA12 THR 168 HA 0.02 0.19 0.75 -0.75 4.39 4.60 2fyhA12 THR 168 HB 0.02 -0.04 0.12 -0.04 4.32 4.39 2fyhA12 THR 168 HG23 0.03 0.11 -0.32 -0.04 1.22 1.00 2fyhA12 PRO 169 HA 0.01 0.08 0.35 -0.51 4.44 4.37 2fyhA12 PRO 169 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2fyhA12 PRO 169 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 2fyhA12 PRO 169 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2fyhA12 PRO 169 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2fyhA12 PRO 169 HD2 0.02 0.11 0.22 -0.04 3.68 3.98 2fyhA12 PRO 169 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 2fyhA12 LYS 170 H 0.01 0.05 -0.35 -0.55 8.42 7.58 2fyhA12 LYS 170 HA 0.01 0.10 0.56 -0.75 4.32 4.24 2fyhA12 LYS 170 HB2 0.01 -0.03 0.03 -0.04 1.87 1.85 2fyhA12 LYS 170 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 2fyhA12 LYS 170 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.35 2fyhA12 LYS 170 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 2fyhA12 LYS 170 HD2 0.01 0.06 0.09 -0.04 1.69 1.80 2fyhA12 LYS 170 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2fyhA12 LYS 170 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2fyhA12 LYS 170 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2fyhA12 GLY 171 H 0.02 0.19 -0.27 -0.55 8.43 7.82 2fyhA12 GLY 171 HA2 0.01 0.02 0.29 -0.51 4.01 3.83 2fyhA12 GLY 171 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 2fyhA12 PRO 172 HA 0.09 -0.01 0.49 -0.51 4.44 4.50 2fyhA12 PRO 172 HB2 0.08 0.03 -0.10 -0.04 2.28 2.25 2fyhA12 PRO 172 HB3 0.07 0.00 0.06 -0.04 2.02 2.12 2fyhA12 PRO 172 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2fyhA12 PRO 172 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2fyhA12 PRO 172 HD2 -0.00 0.14 0.24 -0.04 3.68 4.02 2fyhA12 PRO 172 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2fyhA12 ILE 173 H 0.15 0.32 0.15 -0.55 8.25 8.32 2fyhA12 ILE 173 HA 0.12 0.16 0.95 -0.75 4.18 4.66 2fyhA12 ILE 173 HB 0.08 -0.03 0.19 -0.04 1.89 2.08 2fyhA12 ILE 173 HG12 0.06 0.14 -0.09 -0.04 1.49 1.57 2fyhA12 ILE 173 HG13 0.04 -0.06 -0.04 -0.04 1.21 1.11 2fyhA12 ILE 173 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2fyhA12 ILE 173 HD13 0.04 0.01 -0.14 -0.04 0.88 0.76 2fyhA12 TYR 174 H 0.22 0.23 0.11 -0.55 8.29 8.30 2fyhA12 TYR 174 HA 0.07 0.33 1.01 -0.75 4.56 5.22 2fyhA12 TYR 174 HB2 0.04 -0.03 0.06 -0.04 3.06 3.10 2fyhA12 TYR 174 HB3 0.07 -0.02 -0.05 -0.04 2.98 2.93 2fyhA12 TYR 174 HD2 0.13 -0.11 -0.45 -0.04 7.15 6.68 2fyhA12 TYR 174 HE2 0.16 -0.03 -0.08 -0.04 6.85 6.86 2fyhA12 GLU 175 H -0.03 0.33 0.18 -0.55 8.60 8.54 2fyhA12 GLU 175 HA 0.02 0.12 0.73 -0.75 4.29 4.40 2fyhA12 GLU 175 HB2 0.02 0.05 -0.25 -0.04 2.09 1.87 2fyhA12 GLU 175 HB3 -0.02 -0.02 -0.10 -0.04 1.99 1.82 2fyhA12 GLU 175 HG2 -0.03 0.19 -0.12 -0.04 2.34 2.34 2fyhA12 GLU 175 HG3 -0.02 -0.12 0.13 -0.04 2.34 2.29 2fyhA12 THR 176 H -0.04 0.14 0.14 -0.55 8.28 7.96 2fyhA12 THR 176 HA -0.15 0.10 0.76 -0.75 4.39 4.35 2fyhA12 THR 176 HB -0.09 0.01 0.02 -0.04 4.32 4.22 2fyhA12 THR 176 HG23 -0.16 0.01 -0.07 -0.04 1.22 0.96 2fyhA12 LEU 177 H -0.17 0.66 0.42 -0.55 8.37 8.73 2fyhA12 LEU 177 HA -0.09 0.19 0.87 -0.75 4.35 4.56 2fyhA12 LEU 177 HB2 -0.14 0.00 -0.07 -0.04 1.64 1.40 2fyhA12 LEU 177 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.44 2fyhA12 LEU 177 HG -0.11 -0.00 -0.30 -0.04 1.64 1.19 2fyhA12 LEU 177 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 2fyhA12 LEU 177 HD23 -0.06 0.02 -0.14 -0.04 0.89 0.68 2fyhA12 ALA 178 H -0.21 0.35 0.31 -0.55 8.40 8.31 2fyhA12 ALA 178 HA -0.27 0.15 0.62 -0.75 4.34 4.08 2fyhA12 ALA 178 HB3 -0.36 0.01 -0.10 -0.04 1.41 0.92 2fyhA12 ARG 179 H -0.44 0.27 0.09 -0.55 8.46 7.83 2fyhA12 ARG 179 HA -0.31 0.13 1.01 -0.75 4.34 4.42 2fyhA12 ARG 179 HB2 -0.17 0.02 0.11 -0.04 1.90 1.81 2fyhA12 ARG 179 HB3 -0.14 0.01 -0.01 -0.04 1.80 1.62 2fyhA12 ARG 179 HG2 -0.16 -0.01 0.02 -0.04 1.67 1.48 2fyhA12 ARG 179 HG3 -0.19 -0.06 -0.49 -0.04 1.67 0.89 2fyhA12 ARG 179 HD2 -0.11 0.01 -0.05 -0.04 3.22 3.03 2fyhA12 ARG 179 HD3 -0.11 -0.01 -0.07 -0.04 3.22 2.99 2fyhA12 PHE 180 H -0.18 0.47 0.19 -0.55 8.34 8.27 2fyhA12 PHE 180 HA -0.03 0.19 0.87 -0.75 4.62 4.89 2fyhA12 PHE 180 HB2 -0.03 -0.09 0.25 -0.04 3.15 3.23 2fyhA12 PHE 180 HB3 -0.03 0.08 0.03 -0.04 3.06 3.10 2fyhA12 PHE 180 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.15 2fyhA12 PHE 180 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 2fyhA12 PHE 180 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.16 2fyhA12 GLU 181 H 0.04 0.31 0.08 -0.55 8.60 8.49 2fyhA12 GLU 181 HA 0.03 -0.01 0.86 -0.75 4.29 4.42 2fyhA12 GLU 181 HB2 -0.03 -0.02 -0.03 -0.04 2.09 1.97 2fyhA12 GLU 181 HB3 -0.01 0.17 0.05 -0.04 1.99 2.16 2fyhA12 GLU 181 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.14 2fyhA12 GLU 181 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 2fyhA12 LEU 182 H 0.03 0.05 0.14 -0.55 8.37 8.05 2fyhA12 LEU 182 HA 0.02 0.12 0.39 -0.75 4.35 4.11 2fyhA12 LEU 182 HB2 0.02 -0.17 0.13 -0.04 1.64 1.58 2fyhA12 LEU 182 HB3 0.01 0.04 -0.00 -0.04 1.64 1.64 2fyhA12 LEU 182 HG 0.03 -0.06 -0.09 -0.04 1.64 1.49 2fyhA12 LEU 182 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2fyhA12 LEU 182 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 2fyhA12 SER 183 H 0.01 -0.08 -0.03 -0.55 8.46 7.81 2fyhA12 SER 183 HA -0.07 0.05 0.36 -0.75 4.49 4.08 2fyhA12 SER 183 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 2fyhA12 SER 183 HB3 0.01 0.10 0.00 -0.04 3.93 4.00 2fyhA12 GLU 184 H -0.34 -0.01 0.21 -0.55 8.60 7.92 2fyhA12 GLU 184 HA -0.06 0.30 0.90 -0.75 4.29 4.67 2fyhA12 GLU 184 HB2 -0.07 0.02 0.12 -0.04 2.09 2.13 2fyhA12 GLU 184 HB3 -0.12 0.05 0.04 -0.04 1.99 1.92 2fyhA12 GLU 184 HG2 -0.42 0.01 -0.26 -0.04 2.34 1.64 2fyhA12 GLU 184 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 2fyhA12 HIS 185 H -0.37 -0.06 0.14 -0.55 8.41 7.58 2fyhA12 HIS 185 HA 0.05 0.28 0.80 -0.75 4.63 5.01 2fyhA12 HIS 185 HB2 0.05 -0.07 0.07 -0.04 3.26 3.28 2fyhA12 HIS 185 HB3 0.05 0.11 -0.04 -0.04 3.20 3.28 2fyhA12 HIS 185 HD2 0.04 -0.02 -0.18 -0.04 6.97 6.78 2fyhA12 HIS 185 HE1 0.05 0.05 -0.01 -0.04 7.75 7.80 2fyhA12 HIS 186 H 0.17 0.29 0.08 -0.55 8.41 8.40 2fyhA12 HIS 186 HA -0.03 -0.01 0.46 -0.75 4.63 4.29 2fyhA12 HIS 186 HB2 0.03 0.18 -0.01 -0.04 3.26 3.41 2fyhA12 HIS 186 HB3 0.03 0.03 -0.17 -0.04 3.20 3.05 2fyhA12 HIS 186 HD2 0.02 0.04 -0.23 -0.04 6.97 6.76 2fyhA12 HIS 186 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 2fyhA12 HIS 187 H -0.70 0.11 0.14 -0.55 8.41 7.41 2fyhA12 HIS 187 HA -0.40 0.03 0.36 -0.75 4.63 3.87 2fyhA12 HIS 187 HB2 -0.35 -0.07 -0.05 -0.04 3.26 2.75 2fyhA12 HIS 187 HB3 -0.09 0.22 0.06 -0.04 3.20 3.35 2fyhA12 HIS 187 HD2 -0.11 -0.03 0.04 -0.04 6.97 6.82 2fyhA12 HIS 187 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67 2fyhA12 HIS 188 H -0.67 -0.08 -0.13 -0.55 8.41 6.98 2fyhA12 HIS 188 HA -0.22 0.11 0.36 -0.75 4.63 4.12 2fyhA12 HIS 188 HB2 -0.16 0.04 0.12 -0.04 3.26 3.23 2fyhA12 HIS 188 HB3 -0.22 -0.05 0.03 -0.04 3.20 2.92 2fyhA12 HIS 188 HD2 -0.12 0.04 -0.25 -0.04 6.97 6.59 2fyhA12 HIS 188 HE1 -0.08 0.00 -0.02 -0.04 7.75 7.61 2fyhA12 HIS 189 H 0.02 0.05 0.13 -0.55 8.41 8.07 2fyhA12 HIS 189 HA -0.04 0.14 0.55 -0.75 4.63 4.53 2fyhA12 HIS 189 HB2 -0.06 -0.01 0.11 -0.04 3.26 3.26 2fyhA12 HIS 189 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 2fyhA12 HIS 189 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.93 2fyhA12 HIS 189 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2fyhA12 HIS 190 H 0.32 0.08 0.05 -0.55 8.41 8.32 2fyhA12 HIS 190 HA -0.01 0.11 0.16 -0.75 4.63 4.14 2fyhA12 HIS 190 HB2 -0.00 0.04 0.06 -0.04 3.26 3.32 2fyhA12 HIS 190 HB3 0.02 0.01 0.10 -0.04 3.20 3.29 2fyhA12 HIS 190 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 2fyhA12 HIS 190 HE1 -0.07 0.01 -0.00 -0.04 7.75 7.64