============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 13 0.840 15.975 10.400 10.324 -99.200 -91.000 HIS 25 0.900 -11.057 -0.974 12.166 -99.200 -91.000 TRP 30 1.040 -3.342 5.448 5.571 -99.200 -91.000 TRP6 30 1.020 -1.299 4.424 4.983 -99.200 -91.000 HIS 36 0.900 -13.049 4.999 -2.294 -99.200 -91.000 TYR 39 0.840 -5.548 -4.848 -0.144 -99.200 -91.000 TYR 51 0.840 2.491 -2.296 1.072 -99.200 -91.000 PHE 54 1.000 -1.576 3.952 0.167 -99.200 -91.000 PHE 59 1.000 6.765 10.076 -2.365 -99.200 -91.000 HIS 64 0.900 4.847 2.785 -16.403 -99.200 -91.000 PHE 70 1.000 -3.748 -1.265 -9.267 -99.200 -91.000 HIS 76 0.900 3.696 -14.184 -12.398 -99.200 -91.000 TYR 78 0.840 0.423 -12.866 -4.549 -99.200 -91.000 HIS 80 0.900 4.817 -7.284 -13.315 -99.200 -91.000 PHE 82 1.000 5.712 -6.228 -2.745 -99.200 -91.000 PHE 89 1.000 9.640 2.325 -1.240 -99.200 -91.000 PHE 108 1.000 -2.166 -9.788 10.920 -99.200 -91.000 PHE 112 1.000 -0.139 -6.596 12.309 -99.200 -91.000 PHE 114 1.000 6.547 -2.610 2.841 -99.200 -91.000 TRP 117 1.040 8.557 3.595 6.991 -99.200 -91.000 TRP6 117 1.020 8.352 2.973 4.725 -99.200 -91.000 PHE 118 1.000 3.338 2.750 1.794 -99.200 -91.000 PHE 121 1.000 7.324 7.149 2.610 -99.200 -91.000 PHE 122 1.000 -0.990 9.612 3.576 -99.200 -91.000 TYR 126 0.840 -2.207 13.849 1.900 -99.200 -91.000 TYR 131 0.840 -3.955 9.124 -6.444 -99.200 -91.000 PHE 153 1.000 -34.868 -10.903 1.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wyoA12 GLY 1 HA2 -0.01 -0.17 0.24 -0.51 4.01 3.56 1wyoA12 GLY 1 HA3 -0.01 0.05 0.15 -0.51 4.01 3.69 1wyoA12 SER 2 H -0.01 0.02 0.11 -0.55 8.46 8.04 1wyoA12 SER 2 HA -0.01 0.12 0.53 -0.75 4.49 4.38 1wyoA12 SER 2 HB2 -0.01 -0.07 0.17 -0.04 3.95 4.00 1wyoA12 SER 2 HB3 -0.01 -0.00 -0.00 -0.04 3.93 3.88 1wyoA12 SER 3 H -0.01 -0.02 0.04 -0.55 8.46 7.92 1wyoA12 SER 3 HA -0.01 0.20 0.75 -0.75 4.49 4.68 1wyoA12 SER 3 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 1wyoA12 SER 3 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1wyoA12 GLY 4 H -0.01 0.07 -0.01 -0.55 8.43 7.94 1wyoA12 GLY 4 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.78 1wyoA12 GLY 4 HA3 -0.01 0.21 0.65 -0.51 4.01 4.36 1wyoA12 SER 5 H 0.00 0.09 0.09 -0.55 8.46 8.09 1wyoA12 SER 5 HA 0.00 0.22 0.87 -0.75 4.49 4.83 1wyoA12 SER 5 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 1wyoA12 SER 5 HB3 0.01 0.12 -0.02 -0.04 3.93 4.00 1wyoA12 SER 6 H 0.01 0.13 0.13 -0.55 8.46 8.19 1wyoA12 SER 6 HA 0.02 0.13 0.76 -0.75 4.49 4.64 1wyoA12 SER 6 HB2 0.02 -0.02 0.06 -0.04 3.95 3.96 1wyoA12 SER 6 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1wyoA12 GLY 7 H 0.05 0.11 0.14 -0.55 8.43 8.19 1wyoA12 GLY 7 HA2 0.19 0.07 0.39 -0.51 4.01 4.15 1wyoA12 GLY 7 HA3 0.17 0.06 0.34 -0.51 4.01 4.07 1wyoA12 MET 8 H 0.13 0.11 -0.06 -0.55 8.47 8.10 1wyoA12 MET 8 HA -0.05 0.24 0.87 -0.75 4.52 4.82 1wyoA12 MET 8 HB2 0.03 -0.03 -0.16 -0.04 2.15 1.96 1wyoA12 MET 8 HB3 0.00 -0.00 -0.05 -0.04 2.03 1.94 1wyoA12 MET 8 HG2 0.02 0.22 -0.81 -0.04 2.63 2.03 1wyoA12 MET 8 HG3 0.01 -0.18 -0.23 -0.04 2.56 2.12 1wyoA12 MET 8 HE3 -0.01 0.09 0.09 -0.04 2.10 2.23 1wyoA12 ALA 9 H -0.05 0.18 -0.01 -0.55 8.40 7.97 1wyoA12 ALA 9 HA 0.19 0.15 0.61 -0.75 4.34 4.53 1wyoA12 ALA 9 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 1wyoA12 VAL 10 H 0.09 0.25 -0.01 -0.55 8.24 8.02 1wyoA12 VAL 10 HA 0.04 0.06 0.50 -0.75 4.13 3.97 1wyoA12 VAL 10 HB -0.01 -0.02 0.00 -0.04 2.12 2.05 1wyoA12 VAL 10 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1wyoA12 VAL 10 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.92 1wyoA12 ASN 11 H 0.06 0.28 0.13 -0.55 8.53 8.46 1wyoA12 ASN 11 HA 0.25 -0.08 0.25 -0.75 4.76 4.43 1wyoA12 ASN 11 HB2 -0.12 -0.01 0.11 -0.04 2.88 2.82 1wyoA12 ASN 11 HB3 0.12 0.01 -0.08 -0.04 2.79 2.80 1wyoA12 ASN 11 HD21 0.21 -0.04 0.03 -0.04 7.03 7.20 1wyoA12 ASN 11 HD22 0.10 -0.00 0.06 -0.04 7.74 7.86 1wyoA12 VAL 12 H 0.35 0.02 0.12 -0.55 8.24 8.18 1wyoA12 VAL 12 HA 0.18 0.12 0.47 -0.75 4.13 4.14 1wyoA12 VAL 12 HB 0.30 -0.06 0.18 -0.04 2.12 2.51 1wyoA12 VAL 12 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 1wyoA12 VAL 12 HG23 0.24 0.02 -0.01 -0.04 0.95 1.16 1wyoA12 TYR 13 H 0.25 0.33 0.30 -0.55 8.29 8.61 1wyoA12 TYR 13 HA 0.04 0.13 0.95 -0.75 4.56 4.92 1wyoA12 TYR 13 HB2 0.02 0.09 0.09 -0.04 3.06 3.21 1wyoA12 TYR 13 HB3 0.02 -0.04 -0.05 -0.04 2.98 2.86 1wyoA12 TYR 13 HD2 0.04 -0.07 -0.68 -0.04 7.15 6.39 1wyoA12 TYR 13 HE2 0.03 -0.05 -0.08 -0.04 6.85 6.70 1wyoA12 SER 14 H -0.00 0.27 0.18 -0.55 8.46 8.36 1wyoA12 SER 14 HA 0.05 0.13 0.79 -0.75 4.49 4.71 1wyoA12 SER 14 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1wyoA12 SER 14 HB3 0.02 0.06 -0.17 -0.04 3.93 3.81 1wyoA12 THR 15 H 0.02 0.01 0.16 -0.55 8.28 7.92 1wyoA12 THR 15 HA 0.00 0.24 0.94 -0.75 4.39 4.82 1wyoA12 THR 15 HB 0.02 0.07 -0.06 -0.04 4.32 4.31 1wyoA12 THR 15 HG23 0.02 0.00 0.05 -0.04 1.22 1.26 1wyoA12 SER 16 H 0.01 0.07 0.14 -0.55 8.46 8.13 1wyoA12 SER 16 HA -0.00 0.26 0.89 -0.75 4.49 4.89 1wyoA12 SER 16 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1wyoA12 SER 16 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 1wyoA12 VAL 17 H 0.00 0.15 -0.14 -0.55 8.24 7.70 1wyoA12 VAL 17 HA -0.01 0.20 0.80 -0.75 4.13 4.37 1wyoA12 VAL 17 HB -0.01 0.04 0.00 -0.04 2.12 2.12 1wyoA12 VAL 17 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 1wyoA12 VAL 17 HG23 0.01 -0.04 -0.01 -0.04 0.95 0.87 1wyoA12 THR 18 H -0.01 0.26 0.11 -0.55 8.28 8.09 1wyoA12 THR 18 HA -0.02 0.06 0.45 -0.75 4.39 4.12 1wyoA12 THR 18 HB -0.01 0.17 -0.19 -0.04 4.32 4.24 1wyoA12 THR 18 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.95 1wyoA12 SER 19 H -0.04 0.17 0.09 -0.55 8.46 8.14 1wyoA12 SER 19 HA -0.03 0.18 0.89 -0.75 4.49 4.78 1wyoA12 SER 19 HB2 -0.06 0.02 0.02 -0.04 3.95 3.89 1wyoA12 SER 19 HB3 -0.05 0.04 -0.03 -0.04 3.93 3.85 1wyoA12 GLU 20 H -0.03 0.13 0.10 -0.55 8.60 8.25 1wyoA12 GLU 20 HA -0.03 -0.01 0.32 -0.75 4.29 3.82 1wyoA12 GLU 20 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.09 1wyoA12 GLU 20 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.92 1wyoA12 GLU 20 HG2 -0.01 0.03 0.05 -0.04 2.34 2.36 1wyoA12 GLU 20 HG3 -0.02 -0.02 0.13 -0.04 2.34 2.39 1wyoA12 ASN 21 H -0.03 0.05 0.17 -0.55 8.53 8.18 1wyoA12 ASN 21 HA -0.06 0.06 0.60 -0.75 4.76 4.61 1wyoA12 ASN 21 HB2 -0.04 0.08 0.04 -0.04 2.88 2.92 1wyoA12 ASN 21 HB3 -0.04 0.04 0.13 -0.04 2.79 2.88 1wyoA12 ASN 21 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 1wyoA12 ASN 21 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.69 1wyoA12 LEU 22 H -0.06 0.15 0.19 -0.55 8.37 8.11 1wyoA12 LEU 22 HA -0.01 0.06 0.46 -0.75 4.35 4.11 1wyoA12 LEU 22 HB2 -0.01 0.09 -0.07 -0.04 1.64 1.61 1wyoA12 LEU 22 HB3 0.02 -0.36 -0.02 -0.04 1.64 1.24 1wyoA12 LEU 22 HG -0.12 0.12 0.04 -0.04 1.64 1.64 1wyoA12 LEU 22 HD13 -0.09 -0.03 -0.33 -0.04 0.93 0.44 1wyoA12 LEU 22 HD23 -0.05 0.07 -0.12 -0.04 0.89 0.76 1wyoA12 SER 23 H 0.04 -0.15 0.08 -0.55 8.46 7.88 1wyoA12 SER 23 HA -0.14 0.33 0.93 -0.75 4.49 4.86 1wyoA12 SER 23 HB2 0.02 -0.12 0.17 -0.04 3.95 3.98 1wyoA12 SER 23 HB3 -0.04 0.02 0.07 -0.04 3.93 3.95 1wyoA12 ARG 24 H 0.13 -0.03 0.21 -0.55 8.46 8.22 1wyoA12 ARG 24 HA 0.41 0.27 0.89 -0.75 4.34 5.15 1wyoA12 ARG 24 HB2 0.42 0.04 0.02 -0.04 1.90 2.34 1wyoA12 ARG 24 HB3 0.56 0.12 -0.03 -0.04 1.80 2.42 1wyoA12 ARG 24 HG2 0.17 -0.12 0.16 -0.04 1.67 1.84 1wyoA12 ARG 24 HG3 0.23 0.05 0.09 -0.04 1.67 2.00 1wyoA12 ARG 24 HD2 0.36 0.03 0.01 -0.04 3.22 3.59 1wyoA12 ARG 24 HD3 0.22 0.04 -0.02 -0.04 3.22 3.42 1wyoA12 HIS 25 H 0.24 0.11 0.21 -0.55 8.41 8.43 1wyoA12 HIS 25 HA 0.12 0.19 0.44 -0.75 4.63 4.63 1wyoA12 HIS 25 HB2 0.08 0.09 0.15 -0.04 3.26 3.54 1wyoA12 HIS 25 HB3 0.07 -0.09 0.20 -0.04 3.20 3.34 1wyoA12 HIS 25 HD2 0.04 -0.01 -0.06 -0.04 6.97 6.91 1wyoA12 HIS 25 HE1 0.04 0.07 -0.03 -0.04 7.75 7.78 1wyoA12 ASP 26 H 0.12 0.03 0.02 -0.55 8.40 8.03 1wyoA12 ASP 26 HA -0.11 0.17 0.36 -0.75 4.63 4.29 1wyoA12 ASP 26 HB2 0.04 -0.23 0.12 -0.04 2.71 2.60 1wyoA12 ASP 26 HB3 0.00 0.14 -0.08 -0.04 2.70 2.72 1wyoA12 MET 27 H 0.11 -0.11 -0.57 -0.55 8.47 7.35 1wyoA12 MET 27 HA 0.21 0.12 0.26 -0.75 4.52 4.35 1wyoA12 MET 27 HB2 0.21 0.08 -0.07 -0.04 2.15 2.32 1wyoA12 MET 27 HB3 0.23 0.04 -0.12 -0.04 2.03 2.13 1wyoA12 MET 27 HG2 0.10 -0.24 -0.27 -0.04 2.63 2.18 1wyoA12 MET 27 HG3 0.20 0.36 -0.38 -0.04 2.56 2.70 1wyoA12 MET 27 HE3 0.09 0.02 -0.14 -0.04 2.10 2.03 1wyoA12 LEU 28 H 0.14 0.48 -0.22 -0.55 8.37 8.22 1wyoA12 LEU 28 HA 0.16 0.01 0.43 -0.75 4.35 4.20 1wyoA12 LEU 28 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 1wyoA12 LEU 28 HB3 0.12 0.19 -0.03 -0.04 1.64 1.88 1wyoA12 LEU 28 HG 0.16 0.01 -0.07 -0.04 1.64 1.70 1wyoA12 LEU 28 HD13 0.17 -0.06 -0.41 -0.04 0.93 0.59 1wyoA12 LEU 28 HD23 0.14 -0.01 -0.42 -0.04 0.89 0.56 1wyoA12 ALA 29 H -0.03 0.60 -0.12 -0.55 8.40 8.31 1wyoA12 ALA 29 HA -0.04 0.07 0.38 -0.75 4.34 3.99 1wyoA12 ALA 29 HB3 -0.22 0.01 0.04 -0.04 1.41 1.20 1wyoA12 TRP 30 H 0.21 0.57 -0.26 -0.55 7.97 7.94 1wyoA12 TRP 30 HA -0.09 0.06 0.37 -0.75 4.62 4.21 1wyoA12 TRP 30 HB2 -0.10 -0.00 0.07 -0.04 3.23 3.15 1wyoA12 TRP 30 HB3 -0.04 0.13 0.11 -0.04 3.23 3.38 1wyoA12 TRP 30 HD1 -0.28 -0.00 0.03 -0.04 7.22 6.93 1wyoA12 TRP 30 HE1 -1.47 0.05 -0.03 -0.04 10.20 8.70 1wyoA12 TRP 30 HE3 -0.03 0.05 -0.05 -0.04 7.59 7.52 1wyoA12 TRP 30 HZ2 -0.95 0.03 0.01 -0.04 7.44 6.49 1wyoA12 TRP 30 HZ3 0.07 -0.05 -0.20 -0.04 7.13 6.91 1wyoA12 TRP 30 HH2 -0.74 0.17 -0.18 -0.04 7.19 6.39 1wyoA12 VAL 31 H 0.09 0.31 -0.32 -0.55 8.24 7.77 1wyoA12 VAL 31 HA -0.25 0.09 0.55 -0.75 4.13 3.77 1wyoA12 VAL 31 HB 0.12 0.08 0.09 -0.04 2.12 2.37 1wyoA12 VAL 31 HG13 0.20 -0.04 -0.09 -0.04 0.97 1.00 1wyoA12 VAL 31 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.91 1wyoA12 ASN 32 H 0.00 0.68 -0.05 -0.55 8.53 8.62 1wyoA12 ASN 32 HA -0.09 -0.13 0.46 -0.75 4.76 4.24 1wyoA12 ASN 32 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 1wyoA12 ASN 32 HB3 -0.05 0.08 0.06 -0.04 2.79 2.85 1wyoA12 ASN 32 HD21 0.03 -0.09 -0.26 -0.04 7.03 6.66 1wyoA12 ASN 32 HD22 0.08 0.37 -0.11 -0.04 7.74 8.03 1wyoA12 ASP 33 H -0.09 0.23 -0.61 -0.55 8.40 7.38 1wyoA12 ASP 33 HA -0.24 0.17 0.82 -0.75 4.63 4.62 1wyoA12 ASP 33 HB2 -0.07 -0.01 0.01 -0.04 2.71 2.60 1wyoA12 ASP 33 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 1wyoA12 SER 34 H -0.19 0.27 -0.10 -0.55 8.46 7.89 1wyoA12 SER 34 HA -0.10 0.05 0.43 -0.75 4.49 4.12 1wyoA12 SER 34 HB2 -0.32 -0.12 0.35 -0.04 3.95 3.82 1wyoA12 SER 34 HB3 -0.27 -0.03 0.02 -0.04 3.93 3.61 1wyoA12 LEU 35 H -0.25 0.29 -0.01 -0.55 8.37 7.86 1wyoA12 LEU 35 HA 0.02 0.21 0.78 -0.75 4.35 4.60 1wyoA12 LEU 35 HB2 -0.22 -0.03 -0.05 -0.04 1.64 1.31 1wyoA12 LEU 35 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.59 1wyoA12 LEU 35 HG -0.91 -0.08 -0.16 -0.04 1.64 0.45 1wyoA12 LEU 35 HD13 -1.05 -0.03 -0.14 -0.04 0.93 -0.34 1wyoA12 LEU 35 HD23 -0.23 0.03 -0.19 -0.04 0.89 0.46 1wyoA12 HIS 36 H -0.07 0.12 -0.86 -0.55 8.41 7.06 1wyoA12 HIS 36 HA -0.06 0.33 0.29 -0.75 4.63 4.43 1wyoA12 HIS 36 HB2 -0.05 0.07 -0.34 -0.04 3.26 2.91 1wyoA12 HIS 36 HB3 -0.05 -0.04 0.21 -0.04 3.20 3.28 1wyoA12 HIS 36 HD2 -0.02 0.06 -0.12 -0.04 6.97 6.84 1wyoA12 HIS 36 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 1wyoA12 LEU 37 H -0.11 0.10 0.01 -0.55 8.37 7.83 1wyoA12 LEU 37 HA -0.21 0.19 0.60 -0.75 4.35 4.17 1wyoA12 LEU 37 HB2 -0.10 0.14 -0.56 -0.04 1.64 1.08 1wyoA12 LEU 37 HB3 -0.34 -0.22 -0.14 -0.04 1.64 0.91 1wyoA12 LEU 37 HG 0.03 -0.10 -0.13 -0.04 1.64 1.40 1wyoA12 LEU 37 HD13 -0.57 -0.00 -0.06 -0.04 0.93 0.25 1wyoA12 LEU 37 HD23 -0.13 0.08 -0.30 -0.04 0.89 0.50 1wyoA12 ASN 38 H -0.45 0.13 0.03 -0.55 8.53 7.70 1wyoA12 ASN 38 HA -0.08 0.27 0.80 -0.75 4.76 5.00 1wyoA12 ASN 38 HB2 -0.13 -0.00 0.05 -0.04 2.88 2.76 1wyoA12 ASN 38 HB3 -0.06 -0.04 0.16 -0.04 2.79 2.82 1wyoA12 ASN 38 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 1wyoA12 ASN 38 HD22 -0.02 0.04 -0.07 -0.04 7.74 7.66 1wyoA12 TYR 39 H -0.15 0.12 -0.23 -0.55 8.29 7.47 1wyoA12 TYR 39 HA -0.00 0.07 0.57 -0.75 4.56 4.45 1wyoA12 TYR 39 HB2 0.00 0.04 0.05 -0.04 3.06 3.11 1wyoA12 TYR 39 HB3 0.00 -0.02 -0.06 -0.04 2.98 2.86 1wyoA12 TYR 39 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 1wyoA12 TYR 39 HE2 -0.09 0.05 -0.08 -0.04 6.85 6.69 1wyoA12 THR 40 H 0.14 0.20 0.22 -0.55 8.28 8.29 1wyoA12 THR 40 HA 0.10 0.20 0.67 -0.75 4.39 4.60 1wyoA12 THR 40 HB 0.06 0.10 0.03 -0.04 4.32 4.47 1wyoA12 THR 40 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 1wyoA12 LYS 41 H 0.12 0.08 -0.12 -0.55 8.42 7.94 1wyoA12 LYS 41 HA 0.13 0.20 0.81 -0.75 4.32 4.70 1wyoA12 LYS 41 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1wyoA12 LYS 41 HB3 0.01 -0.13 0.03 -0.04 1.79 1.66 1wyoA12 LYS 41 HG2 -0.09 -0.00 0.08 -0.04 1.46 1.41 1wyoA12 LYS 41 HG3 0.01 0.16 -0.28 -0.04 1.46 1.31 1wyoA12 LYS 41 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 1wyoA12 LYS 41 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 1wyoA12 LYS 41 HE2 -0.15 -0.03 0.02 -0.04 2.99 2.79 1wyoA12 LYS 41 HE3 -0.06 0.04 -0.00 -0.04 2.99 2.93 1wyoA12 ILE 42 H 0.34 0.25 0.09 -0.55 8.25 8.38 1wyoA12 ILE 42 HA 0.01 0.09 0.28 -0.75 4.18 3.81 1wyoA12 ILE 42 HB -0.63 -0.00 0.06 -0.04 1.89 1.27 1wyoA12 ILE 42 HG12 0.19 -0.06 0.11 -0.04 1.49 1.69 1wyoA12 ILE 42 HG13 -0.25 0.08 0.12 -0.04 1.21 1.12 1wyoA12 ILE 42 HG23 -0.35 0.02 -0.16 -0.04 0.93 0.40 1wyoA12 ILE 42 HD13 0.15 0.07 -0.01 -0.04 0.88 1.04 1wyoA12 GLU 43 H 0.18 0.03 -0.44 -0.55 8.60 7.82 1wyoA12 GLU 43 HA -0.04 0.06 0.21 -0.75 4.29 3.77 1wyoA12 GLU 43 HB2 -0.02 0.24 0.09 -0.04 2.09 2.35 1wyoA12 GLU 43 HB3 0.12 -0.08 0.05 -0.04 1.99 2.04 1wyoA12 GLU 43 HG2 -0.04 0.03 0.01 -0.04 2.34 2.29 1wyoA12 GLU 43 HG3 -0.02 -0.25 -0.03 -0.04 2.34 2.00 1wyoA12 GLN 44 H -0.07 0.24 -0.26 -0.55 8.47 7.84 1wyoA12 GLN 44 HA -0.18 0.10 0.34 -0.75 4.36 3.87 1wyoA12 GLN 44 HB2 -0.26 0.03 0.12 -0.04 2.15 1.99 1wyoA12 GLN 44 HB3 -0.11 0.03 0.03 -0.04 2.02 1.93 1wyoA12 GLN 44 HG2 -0.02 -0.07 0.12 -0.04 2.40 2.39 1wyoA12 GLN 44 HG3 0.09 -0.29 0.16 -0.04 2.39 2.31 1wyoA12 GLN 44 HE21 0.07 -0.13 0.06 -0.04 6.97 6.94 1wyoA12 GLN 44 HE22 0.05 0.09 0.03 -0.04 7.69 7.82 1wyoA12 LEU 45 H -0.41 0.24 -0.32 -0.55 8.37 7.33 1wyoA12 LEU 45 HA -0.91 -0.06 0.27 -0.75 4.35 2.90 1wyoA12 LEU 45 HB2 -0.16 0.32 0.05 -0.04 1.64 1.81 1wyoA12 LEU 45 HB3 -0.41 -0.03 -0.08 -0.04 1.64 1.08 1wyoA12 LEU 45 HG -0.32 -0.05 -0.01 -0.04 1.64 1.22 1wyoA12 LEU 45 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.00 1wyoA12 LEU 45 HD23 -0.24 -0.02 -0.02 -0.04 0.89 0.56 1wyoA12 CYS 46 H -0.23 0.43 -0.72 -0.55 8.50 7.44 1wyoA12 CYS 46 HA 0.00 -0.10 0.19 -0.75 4.58 3.92 1wyoA12 CYS 46 HB2 -0.14 0.06 -0.16 -0.04 2.97 2.69 1wyoA12 CYS 46 HB3 -0.14 -0.06 0.13 -0.04 2.97 2.86 1wyoA12 SER 47 H -0.33 0.59 -0.30 -0.55 8.46 7.88 1wyoA12 SER 47 HA -0.17 0.00 0.35 -0.75 4.49 3.92 1wyoA12 SER 47 HB2 -0.15 0.12 0.13 -0.04 3.95 4.02 1wyoA12 SER 47 HB3 -0.23 -0.20 0.08 -0.04 3.93 3.55 1wyoA12 GLY 48 H -0.49 0.46 -0.22 -0.55 8.43 7.64 1wyoA12 GLY 48 HA2 -0.71 -0.02 0.31 -0.51 4.01 3.08 1wyoA12 GLY 48 HA3 -1.26 0.27 0.83 -0.51 4.01 3.34 1wyoA12 ALA 49 H -0.32 0.30 -0.40 -0.55 8.40 7.42 1wyoA12 ALA 49 HA -0.34 0.03 0.23 -0.75 4.34 3.51 1wyoA12 ALA 49 HB3 -0.53 0.07 -0.04 -0.04 1.41 0.88 1wyoA12 ALA 50 H -0.28 0.05 -0.44 -0.55 8.40 7.18 1wyoA12 ALA 50 HA -0.11 0.11 0.33 -0.75 4.34 3.93 1wyoA12 ALA 50 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.31 1wyoA12 TYR 51 H -0.44 0.10 -0.09 -0.55 8.29 7.32 1wyoA12 TYR 51 HA 0.25 0.03 0.29 -0.75 4.56 4.37 1wyoA12 TYR 51 HB2 0.03 0.11 0.04 -0.04 3.06 3.20 1wyoA12 TYR 51 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.90 1wyoA12 TYR 51 HD2 -0.16 0.03 -0.03 -0.04 7.15 6.95 1wyoA12 TYR 51 HE2 -0.03 0.00 -0.11 -0.04 6.85 6.67 1wyoA12 CYS 52 H 0.09 0.48 -0.52 -0.55 8.50 8.00 1wyoA12 CYS 52 HA 0.28 0.02 0.37 -0.75 4.58 4.50 1wyoA12 CYS 52 HB2 -0.01 0.10 0.09 -0.04 2.97 3.11 1wyoA12 CYS 52 HB3 0.12 -0.06 -0.06 -0.04 2.97 2.93 1wyoA12 GLN 53 H 0.01 0.63 0.06 -0.55 8.47 8.63 1wyoA12 GLN 53 HA 0.17 -0.04 0.32 -0.75 4.36 4.06 1wyoA12 GLN 53 HB2 0.00 0.04 0.13 -0.04 2.15 2.29 1wyoA12 GLN 53 HB3 -0.11 0.07 0.07 -0.04 2.02 2.01 1wyoA12 GLN 53 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.28 1wyoA12 GLN 53 HG3 0.25 -0.04 0.08 -0.04 2.39 2.63 1wyoA12 GLN 53 HE21 0.28 -0.05 0.04 -0.04 6.97 7.20 1wyoA12 GLN 53 HE22 0.26 0.07 -0.01 -0.04 7.69 7.98 1wyoA12 PHE 54 H 0.32 0.40 -0.71 -0.55 8.34 7.80 1wyoA12 PHE 54 HA 0.04 0.00 0.39 -0.75 4.62 4.30 1wyoA12 PHE 54 HB2 0.59 0.23 0.10 -0.04 3.15 4.03 1wyoA12 PHE 54 HB3 0.33 -0.02 -0.06 -0.04 3.06 3.28 1wyoA12 PHE 54 HD2 0.17 0.02 -0.19 -0.04 7.28 7.24 1wyoA12 PHE 54 HE2 -0.42 -0.04 -0.08 -0.04 7.38 6.80 1wyoA12 PHE 54 HZ -1.04 -0.05 -0.03 -0.04 7.32 6.16 1wyoA12 MET 55 H 0.49 0.51 -0.01 -0.55 8.47 8.91 1wyoA12 MET 55 HA 0.56 -0.01 0.35 -0.75 4.52 4.66 1wyoA12 MET 55 HB2 0.36 0.12 0.16 -0.04 2.15 2.75 1wyoA12 MET 55 HB3 0.40 -0.03 -0.02 -0.04 2.03 2.34 1wyoA12 MET 55 HG2 0.64 0.17 0.10 -0.04 2.63 3.50 1wyoA12 MET 55 HG3 0.54 -0.06 0.01 -0.04 2.56 3.01 1wyoA12 MET 55 HE3 0.19 -0.00 -0.14 -0.04 2.10 2.10 1wyoA12 ASP 56 H 0.19 0.28 -0.42 -0.55 8.40 7.90 1wyoA12 ASP 56 HA 0.14 0.04 0.36 -0.75 4.63 4.42 1wyoA12 ASP 56 HB2 0.17 -0.10 0.05 -0.04 2.71 2.79 1wyoA12 ASP 56 HB3 0.09 0.18 0.08 -0.04 2.70 3.01 1wyoA12 MET 57 H -0.25 0.31 -0.17 -0.55 8.47 7.81 1wyoA12 MET 57 HA -0.74 -0.01 0.33 -0.75 4.52 3.35 1wyoA12 MET 57 HB2 -1.43 -0.06 0.05 -0.04 2.15 0.67 1wyoA12 MET 57 HB3 -0.24 0.07 0.18 -0.04 2.03 2.00 1wyoA12 MET 57 HG2 -0.04 0.08 -0.37 -0.04 2.63 2.27 1wyoA12 MET 57 HG3 -0.11 -0.06 -0.05 -0.04 2.56 2.31 1wyoA12 MET 57 HE3 0.18 -0.02 -0.04 -0.04 2.10 2.18 1wyoA12 LEU 58 H -0.10 0.52 -0.05 -0.55 8.37 8.19 1wyoA12 LEU 58 HA -0.36 -0.01 0.40 -0.75 4.35 3.62 1wyoA12 LEU 58 HB2 -0.56 0.01 0.08 -0.04 1.64 1.13 1wyoA12 LEU 58 HB3 -1.49 -0.02 -0.06 -0.04 1.64 0.03 1wyoA12 LEU 58 HG 0.01 -0.02 0.05 -0.04 1.64 1.63 1wyoA12 LEU 58 HD13 -0.20 -0.02 -0.05 -0.04 0.93 0.62 1wyoA12 LEU 58 HD23 -0.55 -0.01 0.09 -0.04 0.89 0.38 1wyoA12 PHE 59 H -0.09 0.45 -0.13 -0.55 8.34 8.02 1wyoA12 PHE 59 HA 0.00 0.16 0.93 -0.75 4.62 4.96 1wyoA12 PHE 59 HB2 0.08 -0.09 0.12 -0.04 3.15 3.22 1wyoA12 PHE 59 HB3 0.03 0.05 -0.02 -0.04 3.06 3.08 1wyoA12 PHE 59 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.17 1wyoA12 PHE 59 HE2 0.07 0.11 -0.16 -0.04 7.38 7.36 1wyoA12 PHE 59 HZ -0.28 -0.05 -0.11 -0.04 7.32 6.83 1wyoA12 PRO 60 HA 0.11 0.03 0.57 -0.51 4.44 4.64 1wyoA12 PRO 60 HB2 0.07 -0.06 -0.00 -0.04 2.28 2.24 1wyoA12 PRO 60 HB3 0.08 0.08 0.13 -0.04 2.02 2.27 1wyoA12 PRO 60 HG2 0.05 -0.05 0.11 -0.04 2.03 2.10 1wyoA12 PRO 60 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 1wyoA12 PRO 60 HD2 0.06 0.01 0.25 -0.04 3.68 3.96 1wyoA12 PRO 60 HD3 -0.01 0.37 -0.11 -0.04 3.65 3.85 1wyoA12 GLY 61 H 0.09 0.10 0.24 -0.55 8.43 8.31 1wyoA12 GLY 61 HA2 0.04 -0.03 0.33 -0.51 4.01 3.83 1wyoA12 GLY 61 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1wyoA12 CYS 62 H 0.12 0.03 -0.08 -0.55 8.50 8.03 1wyoA12 CYS 62 HA 0.08 0.22 0.86 -0.75 4.58 4.99 1wyoA12 CYS 62 HB2 0.21 0.37 -0.03 -0.04 2.97 3.47 1wyoA12 CYS 62 HB3 0.12 -0.10 -0.06 -0.04 2.97 2.89 1wyoA12 VAL 63 H 0.15 0.05 0.10 -0.55 8.24 8.00 1wyoA12 VAL 63 HA 0.17 0.23 0.89 -0.75 4.13 4.66 1wyoA12 VAL 63 HB 0.25 0.06 -0.08 -0.04 2.12 2.31 1wyoA12 VAL 63 HG13 0.21 0.03 -0.20 -0.04 0.97 0.97 1wyoA12 VAL 63 HG23 0.21 0.01 -0.15 -0.04 0.95 0.97 1wyoA12 HIS 64 H 0.22 0.23 0.00 -0.55 8.41 8.32 1wyoA12 HIS 64 HA 0.10 0.19 0.88 -0.75 4.63 5.04 1wyoA12 HIS 64 HB2 0.08 0.11 0.01 -0.04 3.26 3.42 1wyoA12 HIS 64 HB3 0.08 -0.06 0.16 -0.04 3.20 3.34 1wyoA12 HIS 64 HD2 0.08 -0.19 0.01 -0.04 6.97 6.82 1wyoA12 HIS 64 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 1wyoA12 LEU 65 H 0.26 0.32 0.06 -0.55 8.37 8.46 1wyoA12 LEU 65 HA 0.26 0.06 0.38 -0.75 4.35 4.29 1wyoA12 LEU 65 HB2 0.21 0.01 0.14 -0.04 1.64 1.96 1wyoA12 LEU 65 HB3 0.23 0.11 -0.06 -0.04 1.64 1.89 1wyoA12 LEU 65 HG 0.43 -0.01 -0.02 -0.04 1.64 2.00 1wyoA12 LEU 65 HD13 0.22 -0.01 -0.23 -0.04 0.93 0.87 1wyoA12 LEU 65 HD23 0.26 0.03 0.03 -0.04 0.89 1.17 1wyoA12 ARG 66 H 0.28 0.07 -0.08 -0.55 8.46 8.18 1wyoA12 ARG 66 HA 0.05 0.12 0.33 -0.75 4.34 4.09 1wyoA12 ARG 66 HB2 -0.22 -0.06 0.00 -0.04 1.90 1.57 1wyoA12 ARG 66 HB3 -0.00 0.05 0.01 -0.04 1.80 1.81 1wyoA12 ARG 66 HG2 0.27 -0.09 0.10 -0.04 1.67 1.91 1wyoA12 ARG 66 HG3 0.25 0.03 0.03 -0.04 1.67 1.95 1wyoA12 ARG 66 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1wyoA12 ARG 66 HD3 0.06 0.02 0.04 -0.04 3.22 3.30 1wyoA12 LYS 67 H -0.11 0.05 -0.53 -0.55 8.42 7.27 1wyoA12 LYS 67 HA 0.06 0.08 0.47 -0.75 4.32 4.18 1wyoA12 LYS 67 HB2 -0.01 0.08 -0.00 -0.04 1.87 1.90 1wyoA12 LYS 67 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1wyoA12 LYS 67 HG2 -0.34 -0.01 -0.08 -0.04 1.46 0.99 1wyoA12 LYS 67 HG3 -0.56 -0.03 -0.01 -0.04 1.46 0.82 1wyoA12 LYS 67 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 1wyoA12 LYS 67 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 1wyoA12 LYS 67 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1wyoA12 LYS 67 HE3 -0.14 0.00 -0.04 -0.04 2.99 2.78 1wyoA12 VAL 68 H 0.15 0.20 -0.30 -0.55 8.24 7.74 1wyoA12 VAL 68 HA 0.16 -0.09 0.46 -0.75 4.13 3.90 1wyoA12 VAL 68 HB 0.33 0.16 0.20 -0.04 2.12 2.78 1wyoA12 VAL 68 HG13 -0.10 -0.04 -0.19 -0.04 0.97 0.60 1wyoA12 VAL 68 HG23 0.12 0.04 -0.02 -0.04 0.95 1.05 1wyoA12 LYS 69 H 0.12 0.06 0.17 -0.55 8.42 8.22 1wyoA12 LYS 69 HA 0.13 0.20 0.81 -0.75 4.32 4.70 1wyoA12 LYS 69 HB2 -0.03 0.02 0.21 -0.04 1.87 2.04 1wyoA12 LYS 69 HB3 -0.05 -0.07 -0.05 -0.04 1.79 1.58 1wyoA12 LYS 69 HG2 -0.16 0.09 -0.06 -0.04 1.46 1.29 1wyoA12 LYS 69 HG3 -0.08 0.11 0.02 -0.04 1.46 1.47 1wyoA12 LYS 69 HD2 -0.33 -0.02 0.12 -0.04 1.69 1.42 1wyoA12 LYS 69 HD3 -0.25 -0.09 0.03 -0.04 1.68 1.33 1wyoA12 LYS 69 HE2 -0.92 0.12 0.00 -0.04 2.99 2.16 1wyoA12 LYS 69 HE3 -0.48 -0.07 0.00 -0.04 2.99 2.41 1wyoA12 PHE 70 H 0.42 0.32 0.10 -0.55 8.34 8.63 1wyoA12 PHE 70 HA 0.00 0.04 0.52 -0.75 4.62 4.43 1wyoA12 PHE 70 HB2 -0.01 0.03 0.10 -0.04 3.15 3.22 1wyoA12 PHE 70 HB3 -0.01 0.03 -0.03 -0.04 3.06 3.02 1wyoA12 PHE 70 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.12 1wyoA12 PHE 70 HE2 0.02 0.05 -0.07 -0.04 7.38 7.34 1wyoA12 PHE 70 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.26 1wyoA12 GLN 71 H 0.13 0.09 -0.07 -0.55 8.47 8.07 1wyoA12 GLN 71 HA 0.07 0.22 0.61 -0.75 4.36 4.51 1wyoA12 GLN 71 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1wyoA12 GLN 71 HB3 0.02 0.01 0.15 -0.04 2.02 2.16 1wyoA12 GLN 71 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.37 1wyoA12 GLN 71 HG3 0.02 0.03 0.01 -0.04 2.39 2.40 1wyoA12 GLN 71 HE21 0.12 -0.08 -0.24 -0.04 6.97 6.73 1wyoA12 GLN 71 HE22 0.07 0.04 -0.14 -0.04 7.69 7.62 1wyoA12 ALA 72 H 0.04 0.31 -0.89 -0.55 8.40 7.32 1wyoA12 ALA 72 HA -0.11 -0.09 0.39 -0.75 4.34 3.77 1wyoA12 ALA 72 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.30 1wyoA12 LYS 73 H -0.16 -0.05 0.26 -0.55 8.42 7.92 1wyoA12 LYS 73 HA 0.02 0.25 0.91 -0.75 4.32 4.74 1wyoA12 LYS 73 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.81 1wyoA12 LYS 73 HB3 -0.00 0.09 -0.04 -0.04 1.79 1.80 1wyoA12 LYS 73 HG2 -0.05 0.13 0.16 -0.04 1.46 1.65 1wyoA12 LYS 73 HG3 -0.06 -0.15 0.11 -0.04 1.46 1.32 1wyoA12 LYS 73 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 1wyoA12 LYS 73 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1wyoA12 LYS 73 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1wyoA12 LYS 73 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1wyoA12 LEU 74 H -0.22 -0.06 0.19 -0.55 8.37 7.72 1wyoA12 LEU 74 HA -0.13 0.22 0.62 -0.75 4.35 4.31 1wyoA12 LEU 74 HB2 -0.02 -0.10 0.08 -0.04 1.64 1.55 1wyoA12 LEU 74 HB3 0.08 -0.04 0.15 -0.04 1.64 1.78 1wyoA12 LEU 74 HG -0.02 -0.01 0.08 -0.04 1.64 1.64 1wyoA12 LEU 74 HD13 0.10 0.02 0.04 -0.04 0.93 1.04 1wyoA12 LEU 74 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.87 1wyoA12 GLU 75 H -0.06 0.18 0.16 -0.55 8.60 8.33 1wyoA12 GLU 75 HA -0.01 0.22 0.38 -0.75 4.29 4.12 1wyoA12 GLU 75 HB2 0.07 0.10 0.14 -0.04 2.09 2.36 1wyoA12 GLU 75 HB3 0.06 -0.11 0.19 -0.04 1.99 2.08 1wyoA12 GLU 75 HG2 0.11 -0.05 -0.25 -0.04 2.34 2.11 1wyoA12 GLU 75 HG3 0.17 0.10 -0.03 -0.04 2.34 2.53 1wyoA12 HIS 76 H 0.13 0.14 0.02 -0.55 8.41 8.15 1wyoA12 HIS 76 HA 0.02 0.08 0.35 -0.75 4.63 4.32 1wyoA12 HIS 76 HB2 0.01 0.07 0.07 -0.04 3.26 3.37 1wyoA12 HIS 76 HB3 -0.02 0.02 0.13 -0.04 3.20 3.29 1wyoA12 HIS 76 HD2 -0.09 -0.09 -0.01 -0.04 6.97 6.74 1wyoA12 HIS 76 HE1 -0.08 0.07 -0.04 -0.04 7.75 7.65 1wyoA12 GLU 77 H -0.79 0.01 -0.62 -0.55 8.60 6.66 1wyoA12 GLU 77 HA -0.55 0.03 0.38 -0.75 4.29 3.40 1wyoA12 GLU 77 HB2 -0.56 0.29 0.06 -0.04 2.09 1.84 1wyoA12 GLU 77 HB3 -0.32 0.01 0.03 -0.04 1.99 1.66 1wyoA12 GLU 77 HG2 -0.56 0.07 0.04 -0.04 2.34 1.85 1wyoA12 GLU 77 HG3 -0.56 -0.07 0.05 -0.04 2.34 1.72 1wyoA12 TYR 78 H -0.37 0.53 -0.23 -0.55 8.29 7.67 1wyoA12 TYR 78 HA -0.09 0.12 0.49 -0.75 4.56 4.33 1wyoA12 TYR 78 HB2 0.03 0.06 0.14 -0.04 3.06 3.25 1wyoA12 TYR 78 HB3 0.06 0.00 -0.01 -0.04 2.98 2.99 1wyoA12 TYR 78 HD2 -0.04 -0.07 0.00 -0.04 7.15 7.01 1wyoA12 TYR 78 HE2 -0.02 0.05 -0.15 -0.04 6.85 6.69 1wyoA12 ILE 79 H 0.13 0.30 -0.18 -0.55 8.25 7.94 1wyoA12 ILE 79 HA 0.34 0.04 0.49 -0.75 4.18 4.29 1wyoA12 ILE 79 HB 0.11 0.11 0.14 -0.04 1.89 2.21 1wyoA12 ILE 79 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.44 1wyoA12 ILE 79 HG13 0.14 -0.02 -0.11 -0.04 1.21 1.17 1wyoA12 ILE 79 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 1wyoA12 ILE 79 HD13 0.12 0.04 -0.10 -0.04 0.88 0.89 1wyoA12 HIS 80 H 0.11 0.56 -0.02 -0.55 8.41 8.52 1wyoA12 HIS 80 HA 0.04 -0.01 0.38 -0.75 4.63 4.29 1wyoA12 HIS 80 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 1wyoA12 HIS 80 HB3 -0.07 0.10 0.26 -0.04 3.20 3.45 1wyoA12 HIS 80 HD2 -0.00 -0.11 -0.04 -0.04 6.97 6.77 1wyoA12 HIS 80 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 1wyoA12 ASN 81 H 0.12 0.44 -0.01 -0.55 8.53 8.53 1wyoA12 ASN 81 HA 0.05 -0.01 0.36 -0.75 4.76 4.41 1wyoA12 ASN 81 HB2 -0.17 -0.07 -0.14 -0.04 2.88 2.46 1wyoA12 ASN 81 HB3 -0.03 -0.14 0.20 -0.04 2.79 2.77 1wyoA12 ASN 81 HD21 -0.07 -0.08 0.15 -0.04 7.03 6.99 1wyoA12 ASN 81 HD22 -0.06 0.25 0.35 -0.04 7.74 8.25 1wyoA12 PHE 82 H 0.02 0.30 -0.51 -0.55 8.34 7.60 1wyoA12 PHE 82 HA -0.01 -0.02 0.42 -0.75 4.62 4.25 1wyoA12 PHE 82 HB2 -0.02 0.17 0.27 -0.04 3.15 3.53 1wyoA12 PHE 82 HB3 -0.05 -0.11 0.03 -0.04 3.06 2.89 1wyoA12 PHE 82 HD2 -0.04 -0.01 -0.00 -0.04 7.28 7.19 1wyoA12 PHE 82 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.18 1wyoA12 PHE 82 HZ -0.13 -0.05 -0.06 -0.04 7.32 7.04 1wyoA12 LYS 83 H 0.08 0.71 0.00 -0.55 8.42 8.65 1wyoA12 LYS 83 HA 0.03 -0.03 0.41 -0.75 4.32 3.97 1wyoA12 LYS 83 HB2 -0.15 0.09 0.27 -0.04 1.87 2.03 1wyoA12 LYS 83 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 1wyoA12 LYS 83 HG2 0.03 -0.08 0.02 -0.04 1.46 1.38 1wyoA12 LYS 83 HG3 0.00 0.10 -0.06 -0.04 1.46 1.47 1wyoA12 LYS 83 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1wyoA12 LYS 83 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1wyoA12 LYS 83 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1wyoA12 LYS 83 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.88 1wyoA12 VAL 84 H -0.08 0.36 -0.01 -0.55 8.24 7.96 1wyoA12 VAL 84 HA 0.03 0.02 0.37 -0.75 4.13 3.80 1wyoA12 VAL 84 HB -0.03 0.00 0.07 -0.04 2.12 2.13 1wyoA12 VAL 84 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1wyoA12 VAL 84 HG23 0.13 0.03 0.03 -0.04 0.95 1.10 1wyoA12 LEU 85 H 0.07 0.37 -0.49 -0.55 8.37 7.77 1wyoA12 LEU 85 HA 0.18 -0.03 0.41 -0.75 4.35 4.15 1wyoA12 LEU 85 HB2 0.12 -0.03 0.05 -0.04 1.64 1.75 1wyoA12 LEU 85 HB3 0.14 0.15 0.20 -0.04 1.64 2.09 1wyoA12 LEU 85 HG -0.05 0.01 -0.28 -0.04 1.64 1.28 1wyoA12 LEU 85 HD13 0.39 -0.02 -0.04 -0.04 0.93 1.22 1wyoA12 LEU 85 HD23 0.25 -0.03 -0.14 -0.04 0.89 0.93 1wyoA12 GLN 86 H 0.06 0.79 0.02 -0.55 8.47 8.80 1wyoA12 GLN 86 HA -0.07 -0.05 0.42 -0.75 4.36 3.90 1wyoA12 GLN 86 HB2 0.02 0.32 0.29 -0.04 2.15 2.74 1wyoA12 GLN 86 HB3 0.02 -0.07 0.03 -0.04 2.02 1.95 1wyoA12 GLN 86 HG2 -0.04 0.05 0.12 -0.04 2.40 2.49 1wyoA12 GLN 86 HG3 -0.03 -0.06 0.06 -0.04 2.39 2.32 1wyoA12 GLN 86 HE21 -0.09 0.01 0.11 -0.04 6.97 6.96 1wyoA12 GLN 86 HE22 -0.08 -0.16 0.11 -0.04 7.69 7.52 1wyoA12 ALA 87 H 0.08 0.38 -0.37 -0.55 8.40 7.94 1wyoA12 ALA 87 HA 0.08 0.00 0.38 -0.75 4.34 4.05 1wyoA12 ALA 87 HB3 0.08 0.08 0.09 -0.04 1.41 1.62 1wyoA12 ALA 88 H 0.18 0.33 -0.08 -0.55 8.40 8.28 1wyoA12 ALA 88 HA 0.13 0.14 0.37 -0.75 4.34 4.23 1wyoA12 ALA 88 HB3 0.28 0.05 0.02 -0.04 1.41 1.71 1wyoA12 PHE 89 H 0.44 0.39 -0.33 -0.55 8.34 8.28 1wyoA12 PHE 89 HA 0.04 0.01 0.54 -0.75 4.62 4.46 1wyoA12 PHE 89 HB2 0.07 0.16 0.22 -0.04 3.15 3.57 1wyoA12 PHE 89 HB3 0.03 0.02 0.06 -0.04 3.06 3.13 1wyoA12 PHE 89 HD2 0.08 0.16 -0.00 -0.04 7.28 7.48 1wyoA12 PHE 89 HE2 0.22 -0.01 -0.10 -0.04 7.38 7.45 1wyoA12 PHE 89 HZ 0.41 -0.03 -0.09 -0.04 7.32 7.57 1wyoA12 LYS 90 H 0.18 0.55 0.04 -0.55 8.42 8.64 1wyoA12 LYS 90 HA 0.07 0.05 0.62 -0.75 4.32 4.30 1wyoA12 LYS 90 HB2 0.07 0.05 0.09 -0.04 1.87 2.05 1wyoA12 LYS 90 HB3 0.05 -0.04 0.16 -0.04 1.79 1.91 1wyoA12 LYS 90 HG2 0.11 0.09 0.09 -0.04 1.46 1.71 1wyoA12 LYS 90 HG3 0.05 -0.07 0.02 -0.04 1.46 1.41 1wyoA12 LYS 90 HD2 0.07 0.06 -0.03 -0.04 1.69 1.75 1wyoA12 LYS 90 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.62 1wyoA12 LYS 90 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1wyoA12 LYS 90 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 1wyoA12 LYS 91 H 0.08 0.12 -0.69 -0.55 8.42 7.38 1wyoA12 LYS 91 HA 0.04 0.07 0.70 -0.75 4.32 4.37 1wyoA12 LYS 91 HB2 0.06 -0.10 0.01 -0.04 1.87 1.79 1wyoA12 LYS 91 HB3 0.07 0.04 0.19 -0.04 1.79 2.04 1wyoA12 LYS 91 HG2 0.01 0.04 -0.17 -0.04 1.46 1.30 1wyoA12 LYS 91 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 1wyoA12 LYS 91 HD2 0.07 0.08 0.04 -0.04 1.69 1.84 1wyoA12 LYS 91 HD3 0.05 0.01 0.08 -0.04 1.68 1.77 1wyoA12 LYS 91 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 1wyoA12 LYS 91 HE3 0.05 -0.04 0.01 -0.04 2.99 2.96 1wyoA12 MET 92 H -0.02 0.19 -0.00 -0.55 8.47 8.10 1wyoA12 MET 92 HA -0.03 0.21 0.81 -0.75 4.52 4.75 1wyoA12 MET 92 HB2 -0.14 -0.14 0.10 -0.04 2.15 1.92 1wyoA12 MET 92 HB3 -0.16 0.14 0.12 -0.04 2.03 2.09 1wyoA12 MET 92 HG2 -0.17 0.39 0.27 -0.04 2.63 3.08 1wyoA12 MET 92 HG3 -0.14 -0.18 0.14 -0.04 2.56 2.34 1wyoA12 MET 92 HE3 -1.40 0.03 -0.19 -0.04 2.10 0.49 1wyoA12 GLY 93 H -0.03 0.19 0.15 -0.55 8.43 8.19 1wyoA12 GLY 93 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 1wyoA12 GLY 93 HA3 -0.01 0.19 0.93 -0.51 4.01 4.61 1wyoA12 VAL 94 H -0.03 0.58 0.36 -0.55 8.24 8.60 1wyoA12 VAL 94 HA -0.03 0.05 0.58 -0.75 4.13 3.97 1wyoA12 VAL 94 HB -0.10 0.02 0.23 -0.04 2.12 2.24 1wyoA12 VAL 94 HG13 -0.24 -0.03 -0.05 -0.04 0.97 0.61 1wyoA12 VAL 94 HG23 -0.36 -0.01 0.07 -0.04 0.95 0.60 1wyoA12 ASP 95 H 0.01 0.17 0.13 -0.55 8.40 8.17 1wyoA12 ASP 95 HA -0.00 0.16 0.55 -0.75 4.63 4.59 1wyoA12 ASP 95 HB2 0.03 0.08 0.12 -0.04 2.71 2.89 1wyoA12 ASP 95 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 1wyoA12 LYS 96 H -0.00 0.30 -0.88 -0.55 8.42 7.29 1wyoA12 LYS 96 HA -0.22 0.13 0.87 -0.75 4.32 4.34 1wyoA12 LYS 96 HB2 -0.63 0.03 -0.13 -0.04 1.87 1.09 1wyoA12 LYS 96 HB3 -0.24 -0.04 -0.03 -0.04 1.79 1.45 1wyoA12 LYS 96 HG2 -1.67 -0.03 -0.12 -0.04 1.46 -0.40 1wyoA12 LYS 96 HG3 -0.34 0.10 -0.46 -0.04 1.46 0.72 1wyoA12 LYS 96 HD2 -0.46 0.01 0.02 -0.04 1.69 1.21 1wyoA12 LYS 96 HD3 -1.00 -0.00 -0.00 -0.04 1.68 0.63 1wyoA12 LYS 96 HE2 -1.69 -0.01 -0.05 -0.04 2.99 1.20 1wyoA12 LYS 96 HE3 -0.49 0.02 -0.02 -0.04 2.99 2.46 1wyoA12 ILE 97 H -0.12 0.13 0.06 -0.55 8.25 7.77 1wyoA12 ILE 97 HA -0.02 0.12 0.52 -0.75 4.18 4.05 1wyoA12 ILE 97 HB -0.07 -0.02 0.04 -0.04 1.89 1.79 1wyoA12 ILE 97 HG12 -0.03 0.05 -0.04 -0.04 1.49 1.43 1wyoA12 ILE 97 HG13 -0.05 -0.00 -0.06 -0.04 1.21 1.06 1wyoA12 ILE 97 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 1wyoA12 ILE 97 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 1wyoA12 ILE 98 H -0.09 0.16 0.11 -0.55 8.25 7.88 1wyoA12 ILE 98 HA 0.04 0.24 0.81 -0.75 4.18 4.52 1wyoA12 ILE 98 HB -0.20 -0.03 0.21 -0.04 1.89 1.83 1wyoA12 ILE 98 HG12 -0.26 0.03 -0.11 -0.04 1.49 1.11 1wyoA12 ILE 98 HG13 -0.37 0.06 -0.11 -0.04 1.21 0.75 1wyoA12 ILE 98 HG23 -0.35 -0.00 -0.13 -0.04 0.93 0.40 1wyoA12 ILE 98 HD13 -0.78 0.00 -0.06 -0.04 0.88 -0.01 1wyoA12 PRO 99 HA -0.17 0.06 0.39 -0.51 4.44 4.21 1wyoA12 PRO 99 HB2 -0.16 -0.12 0.17 -0.04 2.28 2.13 1wyoA12 PRO 99 HB3 -0.11 0.08 0.07 -0.04 2.02 2.02 1wyoA12 PRO 99 HG2 -0.20 -0.01 0.13 -0.04 2.03 1.90 1wyoA12 PRO 99 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 1wyoA12 PRO 99 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1wyoA12 PRO 99 HD3 -0.04 0.35 -0.02 -0.04 3.65 3.89 1wyoA12 VAL 100 H -0.31 0.48 0.34 -0.55 8.24 8.21 1wyoA12 VAL 100 HA -0.82 0.13 0.45 -0.75 4.13 3.14 1wyoA12 VAL 100 HB -0.20 -0.09 0.20 -0.04 2.12 1.99 1wyoA12 VAL 100 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 1wyoA12 VAL 100 HG23 -0.60 0.11 0.05 -0.04 0.95 0.47 1wyoA12 GLU 101 H -0.14 0.18 0.07 -0.55 8.60 8.16 1wyoA12 GLU 101 HA -0.04 0.07 0.28 -0.75 4.29 3.84 1wyoA12 GLU 101 HB2 -0.06 0.01 -0.07 -0.04 2.09 1.92 1wyoA12 GLU 101 HB3 -0.04 0.06 0.06 -0.04 1.99 2.03 1wyoA12 GLU 101 HG2 -0.06 -0.01 0.11 -0.04 2.34 2.35 1wyoA12 GLU 101 HG3 -0.08 -0.03 0.07 -0.04 2.34 2.26 1wyoA12 LYS 102 H -0.14 -0.07 -1.08 -0.55 8.42 6.56 1wyoA12 LYS 102 HA -0.06 0.15 0.73 -0.75 4.32 4.38 1wyoA12 LYS 102 HB2 -0.12 0.09 0.04 -0.04 1.87 1.84 1wyoA12 LYS 102 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.66 1wyoA12 LYS 102 HG2 -0.06 0.02 -0.19 -0.04 1.46 1.19 1wyoA12 LYS 102 HG3 -0.09 -0.06 -0.10 -0.04 1.46 1.17 1wyoA12 LYS 102 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 1wyoA12 LYS 102 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 1wyoA12 LYS 102 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1wyoA12 LYS 102 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 1wyoA12 LEU 103 H -0.24 0.61 0.19 -0.55 8.37 8.38 1wyoA12 LEU 103 HA -0.15 -0.10 0.37 -0.75 4.35 3.71 1wyoA12 LEU 103 HB2 -0.57 -0.00 0.25 -0.04 1.64 1.27 1wyoA12 LEU 103 HB3 -0.18 0.06 -0.02 -0.04 1.64 1.45 1wyoA12 LEU 103 HG -0.45 0.13 0.09 -0.04 1.64 1.37 1wyoA12 LEU 103 HD13 -1.28 -0.02 -0.14 -0.04 0.93 -0.55 1wyoA12 LEU 103 HD23 -0.28 -0.04 -0.06 -0.04 0.89 0.48 1wyoA12 VAL 104 H -0.12 0.63 -0.14 -0.55 8.24 8.06 1wyoA12 VAL 104 HA -0.02 0.08 0.17 -0.75 4.13 3.61 1wyoA12 VAL 104 HB 0.15 -0.04 -0.09 -0.04 2.12 2.10 1wyoA12 VAL 104 HG13 0.18 -0.04 -0.23 -0.04 0.97 0.83 1wyoA12 VAL 104 HG23 0.00 -0.07 -0.28 -0.04 0.95 0.56 1wyoA12 LYS 105 H -0.06 0.37 -0.76 -0.55 8.42 7.42 1wyoA12 LYS 105 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1wyoA12 LYS 105 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.92 1wyoA12 LYS 105 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.69 1wyoA12 LYS 105 HG2 -0.03 0.10 0.12 -0.04 1.46 1.61 1wyoA12 LYS 105 HG3 -0.03 -0.13 0.17 -0.04 1.46 1.43 1wyoA12 LYS 105 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 1wyoA12 LYS 105 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1wyoA12 LYS 105 HE2 -0.01 0.22 0.09 -0.04 2.99 3.25 1wyoA12 LYS 105 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.92 1wyoA12 GLY 106 H -0.08 0.56 -0.10 -0.55 8.43 8.27 1wyoA12 GLY 106 HA2 -0.09 0.10 0.29 -0.51 4.01 3.79 1wyoA12 GLY 106 HA3 -0.08 0.13 0.60 -0.51 4.01 4.14 1wyoA12 LYS 107 H -0.04 0.19 -0.04 -0.55 8.42 7.97 1wyoA12 LYS 107 HA 0.02 0.12 0.45 -0.75 4.32 4.16 1wyoA12 LYS 107 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.89 1wyoA12 LYS 107 HB3 0.02 -0.09 0.08 -0.04 1.79 1.76 1wyoA12 LYS 107 HG2 -0.02 0.06 -0.05 -0.04 1.46 1.40 1wyoA12 LYS 107 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1wyoA12 LYS 107 HD2 -0.00 0.06 0.00 -0.04 1.69 1.70 1wyoA12 LYS 107 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1wyoA12 LYS 107 HE2 -0.01 0.08 -0.19 -0.04 2.99 2.83 1wyoA12 LYS 107 HE3 0.00 0.05 -0.03 -0.04 2.99 2.96 1wyoA12 PHE 108 H 0.14 0.31 0.26 -0.55 8.34 8.49 1wyoA12 PHE 108 HA -0.27 0.02 0.25 -0.75 4.62 3.86 1wyoA12 PHE 108 HB2 -0.07 0.09 0.19 -0.04 3.15 3.31 1wyoA12 PHE 108 HB3 -0.00 0.03 0.01 -0.04 3.06 3.06 1wyoA12 PHE 108 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.24 1wyoA12 PHE 108 HE2 0.14 -0.17 0.08 -0.04 7.38 7.39 1wyoA12 PHE 108 HZ 0.17 -0.01 0.06 -0.04 7.32 7.50 1wyoA12 GLN 109 H 0.10 0.01 -0.59 -0.55 8.47 7.45 1wyoA12 GLN 109 HA 0.21 0.16 0.53 -0.75 4.36 4.50 1wyoA12 GLN 109 HB2 0.12 0.04 0.06 -0.04 2.15 2.33 1wyoA12 GLN 109 HB3 0.06 -0.13 0.13 -0.04 2.02 2.05 1wyoA12 GLN 109 HG2 0.10 0.02 -0.02 -0.04 2.40 2.46 1wyoA12 GLN 109 HG3 0.07 0.05 -0.01 -0.04 2.39 2.46 1wyoA12 GLN 109 HE21 0.02 0.03 -0.03 -0.04 6.97 6.94 1wyoA12 GLN 109 HE22 0.03 0.02 -0.02 -0.04 7.69 7.69 1wyoA12 ASP 110 H 0.03 0.09 0.03 -0.55 8.40 8.00 1wyoA12 ASP 110 HA 0.03 0.06 0.33 -0.75 4.63 4.29 1wyoA12 ASP 110 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.69 1wyoA12 ASP 110 HB3 -0.04 0.04 0.02 -0.04 2.70 2.68 1wyoA12 ASN 111 H -0.04 0.40 -0.86 -0.55 8.53 7.48 1wyoA12 ASN 111 HA 0.02 0.05 0.45 -0.75 4.76 4.53 1wyoA12 ASN 111 HB2 -0.18 0.09 -0.21 -0.04 2.88 2.53 1wyoA12 ASN 111 HB3 -0.15 -0.00 -0.28 -0.04 2.79 2.31 1wyoA12 ASN 111 HD21 -0.06 0.06 -0.15 -0.04 7.03 6.84 1wyoA12 ASN 111 HD22 -0.08 0.09 -0.00 -0.04 7.74 7.71 1wyoA12 PHE 112 H -0.14 0.43 -0.07 -0.55 8.34 8.01 1wyoA12 PHE 112 HA -0.08 -0.04 0.37 -0.75 4.62 4.12 1wyoA12 PHE 112 HB2 -0.11 0.15 0.33 -0.04 3.15 3.47 1wyoA12 PHE 112 HB3 -0.07 -0.02 0.01 -0.04 3.06 2.94 1wyoA12 PHE 112 HD2 -0.19 -0.05 0.09 -0.04 7.28 7.09 1wyoA12 PHE 112 HE2 -0.21 -0.06 0.11 -0.04 7.38 7.19 1wyoA12 PHE 112 HZ -0.16 -0.10 -0.00 -0.04 7.32 7.02 1wyoA12 GLU 113 H 0.16 0.35 -0.25 -0.55 8.60 8.31 1wyoA12 GLU 113 HA 0.12 0.04 0.35 -0.75 4.29 4.04 1wyoA12 GLU 113 HB2 0.09 0.06 0.06 -0.04 2.09 2.26 1wyoA12 GLU 113 HB3 0.06 0.03 -0.05 -0.04 1.99 1.99 1wyoA12 GLU 113 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1wyoA12 GLU 113 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.30 1wyoA12 PHE 114 H 0.23 0.32 -0.19 -0.55 8.34 8.16 1wyoA12 PHE 114 HA 0.09 0.04 0.34 -0.75 4.62 4.33 1wyoA12 PHE 114 HB2 -0.04 0.13 0.21 -0.04 3.15 3.41 1wyoA12 PHE 114 HB3 0.00 -0.05 0.19 -0.04 3.06 3.16 1wyoA12 PHE 114 HD2 -0.52 -0.01 -0.05 -0.04 7.28 6.66 1wyoA12 PHE 114 HE2 -1.13 0.01 -0.04 -0.04 7.38 6.18 1wyoA12 PHE 114 HZ -0.28 0.01 -0.08 -0.04 7.32 6.93 1wyoA12 ILE 115 H 0.36 0.50 -0.01 -0.55 8.25 8.54 1wyoA12 ILE 115 HA 0.35 0.01 0.36 -0.75 4.18 4.15 1wyoA12 ILE 115 HB 0.40 -0.01 0.05 -0.04 1.89 2.29 1wyoA12 ILE 115 HG12 0.35 -0.05 -0.12 -0.04 1.49 1.63 1wyoA12 ILE 115 HG13 0.42 -0.02 -0.20 -0.04 1.21 1.36 1wyoA12 ILE 115 HG23 0.22 0.08 -0.02 -0.04 0.93 1.17 1wyoA12 ILE 115 HD13 0.62 0.00 -0.04 -0.04 0.88 1.42 1wyoA12 GLN 116 H 0.22 0.64 -0.24 -0.55 8.47 8.54 1wyoA12 GLN 116 HA 0.08 -0.10 0.35 -0.75 4.36 3.94 1wyoA12 GLN 116 HB2 0.12 0.00 0.10 -0.04 2.15 2.33 1wyoA12 GLN 116 HB3 0.14 0.13 0.26 -0.04 2.02 2.51 1wyoA12 GLN 116 HG2 0.05 -0.04 -0.04 -0.04 2.40 2.33 1wyoA12 GLN 116 HG3 0.07 -0.02 -0.27 -0.04 2.39 2.13 1wyoA12 GLN 116 HE21 -0.02 -0.02 0.20 -0.04 6.97 7.09 1wyoA12 GLN 116 HE22 -0.03 -0.09 0.08 -0.04 7.69 7.61 1wyoA12 TRP 117 H 0.30 0.66 -0.26 -0.55 7.97 8.12 1wyoA12 TRP 117 HA -0.02 0.03 0.67 -0.75 4.62 4.53 1wyoA12 TRP 117 HB2 -0.04 -0.04 0.09 -0.04 3.23 3.19 1wyoA12 TRP 117 HB3 -0.09 0.21 0.16 -0.04 3.23 3.48 1wyoA12 TRP 117 HD1 -0.02 0.01 0.04 -0.04 7.22 7.21 1wyoA12 TRP 117 HE1 -0.03 -0.02 -0.02 -0.04 10.20 10.09 1wyoA12 TRP 117 HE3 -0.38 0.24 -0.03 -0.04 7.59 7.38 1wyoA12 TRP 117 HZ2 -0.80 -0.02 -0.09 -0.04 7.44 6.49 1wyoA12 TRP 117 HZ3 -0.39 -0.03 -0.10 -0.04 7.13 6.58 1wyoA12 TRP 117 HH2 -0.43 0.01 -0.09 -0.04 7.19 6.64 1wyoA12 PHE 118 H 0.23 0.43 -0.06 -0.55 8.34 8.38 1wyoA12 PHE 118 HA -0.88 0.02 0.37 -0.75 4.62 3.37 1wyoA12 PHE 118 HB2 -0.06 0.05 0.07 -0.04 3.15 3.17 1wyoA12 PHE 118 HB3 0.25 0.01 0.02 -0.04 3.06 3.31 1wyoA12 PHE 118 HD2 -0.27 -0.00 -0.06 -0.04 7.28 6.91 1wyoA12 PHE 118 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 1wyoA12 PHE 118 HZ 0.47 0.17 0.03 -0.04 7.32 7.95 1wyoA12 LYS 119 H -0.22 0.37 -0.56 -0.55 8.42 7.45 1wyoA12 LYS 119 HA -1.93 0.08 0.46 -0.75 4.32 2.18 1wyoA12 LYS 119 HB2 -0.60 0.01 0.04 -0.04 1.87 1.28 1wyoA12 LYS 119 HB3 -0.39 0.06 0.16 -0.04 1.79 1.58 1wyoA12 LYS 119 HG2 -0.48 -0.04 -0.04 -0.04 1.46 0.86 1wyoA12 LYS 119 HG3 -0.68 0.02 -0.23 -0.04 1.46 0.52 1wyoA12 LYS 119 HD2 -3.44 0.02 -0.01 -0.04 1.69 -1.78 1wyoA12 LYS 119 HD3 -0.96 -0.06 -0.06 -0.04 1.68 0.56 1wyoA12 LYS 119 HE2 -0.83 0.02 -0.08 -0.04 2.99 2.05 1wyoA12 LYS 119 HE3 -2.07 0.02 -0.04 -0.04 2.99 0.87 1wyoA12 LYS 120 H -0.30 0.28 0.04 -0.55 8.42 7.89 1wyoA12 LYS 120 HA -0.20 0.05 0.39 -0.75 4.32 3.80 1wyoA12 LYS 120 HB2 -0.08 0.02 0.01 -0.04 1.87 1.78 1wyoA12 LYS 120 HB3 -0.11 -0.01 0.12 -0.04 1.79 1.74 1wyoA12 LYS 120 HG2 -0.10 0.09 0.24 -0.04 1.46 1.64 1wyoA12 LYS 120 HG3 -0.19 0.11 0.14 -0.04 1.46 1.48 1wyoA12 LYS 120 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1wyoA12 LYS 120 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1wyoA12 LYS 120 HE2 0.37 -0.01 0.13 -0.04 2.99 3.44 1wyoA12 LYS 120 HE3 0.24 0.01 0.02 -0.04 2.99 3.22 1wyoA12 PHE 121 H -0.42 0.49 -0.29 -0.55 8.34 7.57 1wyoA12 PHE 121 HA -0.28 0.04 0.40 -0.75 4.62 4.02 1wyoA12 PHE 121 HB2 -1.22 -0.03 0.05 -0.04 3.15 1.91 1wyoA12 PHE 121 HB3 -1.30 0.07 0.06 -0.04 3.06 1.85 1wyoA12 PHE 121 HD2 -0.46 0.03 -0.09 -0.04 7.28 6.71 1wyoA12 PHE 121 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 1wyoA12 PHE 121 HZ 0.07 0.02 -0.10 -0.04 7.32 7.27 1wyoA12 PHE 122 H -0.28 0.33 -0.52 -0.55 8.34 7.31 1wyoA12 PHE 122 HA -0.54 0.01 0.44 -0.75 4.62 3.78 1wyoA12 PHE 122 HB2 -0.10 -0.04 0.13 -0.04 3.15 3.10 1wyoA12 PHE 122 HB3 -0.33 0.25 0.26 -0.04 3.06 3.20 1wyoA12 PHE 122 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.10 1wyoA12 PHE 122 HE2 -0.13 -0.01 -0.07 -0.04 7.38 7.14 1wyoA12 PHE 122 HZ -0.89 -0.01 -0.06 -0.04 7.32 6.32 1wyoA12 ASP 123 H -0.15 0.29 -0.29 -0.55 8.40 7.70 1wyoA12 ASP 123 HA -0.32 0.10 0.53 -0.75 4.63 4.18 1wyoA12 ASP 123 HB2 -0.03 -0.06 0.06 -0.04 2.71 2.64 1wyoA12 ASP 123 HB3 -0.11 0.08 0.10 -0.04 2.70 2.73 1wyoA12 ALA 124 H -0.24 0.33 -0.12 -0.55 8.40 7.83 1wyoA12 ALA 124 HA -0.11 0.01 0.35 -0.75 4.34 3.83 1wyoA12 ALA 124 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 1wyoA12 ASN 125 H -0.44 0.16 -0.47 -0.55 8.53 7.22 1wyoA12 ASN 125 HA -0.19 0.11 0.75 -0.75 4.76 4.68 1wyoA12 ASN 125 HB2 -0.67 -0.01 0.05 -0.04 2.88 2.21 1wyoA12 ASN 125 HB3 -0.35 0.04 0.02 -0.04 2.79 2.46 1wyoA12 ASN 125 HD21 -0.00 0.10 0.01 -0.04 7.03 7.10 1wyoA12 ASN 125 HD22 -0.11 -0.09 -0.01 -0.04 7.74 7.50 1wyoA12 TYR 126 H -0.50 0.40 0.04 -0.55 8.29 7.68 1wyoA12 TYR 126 HA -0.42 -0.08 0.44 -0.75 4.56 3.74 1wyoA12 TYR 126 HB2 -1.40 0.08 0.20 -0.04 3.06 1.91 1wyoA12 TYR 126 HB3 -0.83 -0.03 0.18 -0.04 2.98 2.26 1wyoA12 TYR 126 HD2 -0.24 0.06 -0.19 -0.04 7.15 6.74 1wyoA12 TYR 126 HE2 0.06 0.07 -0.11 -0.04 6.85 6.83 1wyoA12 ASP 127 H -0.60 -0.02 0.27 -0.55 8.40 7.51 1wyoA12 ASP 127 HA -0.17 0.25 0.88 -0.75 4.63 4.85 1wyoA12 ASP 127 HB2 -0.15 -0.03 0.05 -0.04 2.71 2.54 1wyoA12 ASP 127 HB3 -0.19 0.15 0.09 -0.04 2.70 2.72 1wyoA12 GLY 128 H -0.64 -0.01 0.15 -0.55 8.43 7.38 1wyoA12 GLY 128 HA2 -0.18 0.03 0.23 -0.51 4.01 3.59 1wyoA12 GLY 128 HA3 -0.12 0.14 0.63 -0.51 4.01 4.16 1wyoA12 LYS 129 H -0.69 0.13 0.15 -0.55 8.42 7.46 1wyoA12 LYS 129 HA -0.06 0.14 1.02 -0.75 4.32 4.67 1wyoA12 LYS 129 HB2 -0.05 0.07 0.09 -0.04 1.87 1.94 1wyoA12 LYS 129 HB3 -0.15 -0.04 -0.00 -0.04 1.79 1.56 1wyoA12 LYS 129 HG2 -0.33 -0.17 0.21 -0.04 1.46 1.12 1wyoA12 LYS 129 HG3 -0.04 0.12 0.03 -0.04 1.46 1.53 1wyoA12 LYS 129 HD2 -0.05 0.03 0.07 -0.04 1.69 1.69 1wyoA12 LYS 129 HD3 -0.14 -0.07 0.07 -0.04 1.68 1.50 1wyoA12 LYS 129 HE2 -0.28 -0.19 0.14 -0.04 2.99 2.61 1wyoA12 LYS 129 HE3 -0.12 0.36 0.17 -0.04 2.99 3.35 1wyoA12 ASP 130 H 0.04 0.11 0.11 -0.55 8.40 8.12 1wyoA12 ASP 130 HA 0.19 0.04 0.39 -0.75 4.63 4.49 1wyoA12 ASP 130 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 1wyoA12 ASP 130 HB3 0.07 0.04 -0.02 -0.04 2.70 2.74 1wyoA12 TYR 131 H 0.21 0.19 0.23 -0.55 8.29 8.37 1wyoA12 TYR 131 HA 0.04 0.16 0.85 -0.75 4.56 4.86 1wyoA12 TYR 131 HB2 0.10 0.17 -0.09 -0.04 3.06 3.20 1wyoA12 TYR 131 HB3 0.09 -0.00 0.05 -0.04 2.98 3.08 1wyoA12 TYR 131 HD2 0.02 0.07 -0.10 -0.04 7.15 7.11 1wyoA12 TYR 131 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 1wyoA12 ASN 132 H -0.78 0.20 0.06 -0.55 8.53 7.47 1wyoA12 ASN 132 HA -0.19 0.24 0.94 -0.75 4.76 4.99 1wyoA12 ASN 132 HB2 -0.29 0.04 0.15 -0.04 2.88 2.75 1wyoA12 ASN 132 HB3 -0.21 -0.14 0.07 -0.04 2.79 2.47 1wyoA12 ASN 132 HD21 -0.05 0.02 -0.12 -0.04 7.03 6.83 1wyoA12 ASN 132 HD22 -0.10 -0.02 -0.21 -0.04 7.74 7.36 1wyoA12 PRO 133 HA 0.09 0.08 0.41 -0.51 4.44 4.52 1wyoA12 PRO 133 HB2 0.04 0.27 -0.03 -0.04 2.28 2.52 1wyoA12 PRO 133 HB3 0.14 0.00 0.10 -0.04 2.02 2.22 1wyoA12 PRO 133 HG2 -0.03 -0.08 0.04 -0.04 2.03 1.93 1wyoA12 PRO 133 HG3 0.15 0.25 0.09 -0.04 2.03 2.48 1wyoA12 PRO 133 HD2 -0.07 0.07 0.31 -0.04 3.68 3.95 1wyoA12 PRO 133 HD3 0.08 0.32 -0.06 -0.04 3.65 3.95 1wyoA12 LEU 134 H -0.13 0.19 -0.03 -0.55 8.37 7.84 1wyoA12 LEU 134 HA -0.09 0.13 0.30 -0.75 4.35 3.93 1wyoA12 LEU 134 HB2 -0.16 -0.08 0.03 -0.04 1.64 1.39 1wyoA12 LEU 134 HB3 -0.13 0.06 -0.05 -0.04 1.64 1.48 1wyoA12 LEU 134 HG -0.34 -0.02 0.05 -0.04 1.64 1.29 1wyoA12 LEU 134 HD13 -0.37 0.01 0.01 -0.04 0.93 0.54 1wyoA12 LEU 134 HD23 -0.23 0.02 0.00 -0.04 0.89 0.65 1wyoA12 LEU 135 H -0.14 0.05 -0.34 -0.55 8.37 7.39 1wyoA12 LEU 135 HA -0.09 0.03 0.26 -0.75 4.35 3.79 1wyoA12 LEU 135 HB2 -0.16 0.14 0.00 -0.04 1.64 1.58 1wyoA12 LEU 135 HB3 -0.09 0.03 -0.03 -0.04 1.64 1.50 1wyoA12 LEU 135 HG -0.12 -0.00 0.01 -0.04 1.64 1.49 1wyoA12 LEU 135 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 1wyoA12 LEU 135 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1wyoA12 ALA 136 H -0.10 0.24 -0.59 -0.55 8.40 7.40 1wyoA12 ALA 136 HA -0.04 -0.04 0.37 -0.75 4.34 3.87 1wyoA12 ALA 136 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1wyoA12 ARG 137 H -0.11 0.45 -0.22 -0.55 8.46 8.02 1wyoA12 ARG 137 HA -0.21 0.15 0.86 -0.75 4.34 4.39 1wyoA12 ARG 137 HB2 -0.23 -0.07 0.14 -0.04 1.90 1.70 1wyoA12 ARG 137 HB3 -0.42 -0.07 -0.02 -0.04 1.80 1.24 1wyoA12 ARG 137 HG2 -0.10 0.11 -0.02 -0.04 1.67 1.62 1wyoA12 ARG 137 HG3 -0.08 -0.09 0.04 -0.04 1.67 1.50 1wyoA12 ARG 137 HD2 -0.03 -0.10 -0.03 -0.04 3.22 3.02 1wyoA12 ARG 137 HD3 -0.06 0.22 0.08 -0.04 3.22 3.42 1wyoA12 GLN 138 H -0.09 0.51 -0.35 -0.55 8.47 8.00 1wyoA12 GLN 138 HA -0.07 0.07 0.76 -0.75 4.36 4.37 1wyoA12 GLN 138 HB2 -0.07 0.17 0.14 -0.04 2.15 2.35 1wyoA12 GLN 138 HB3 -0.06 0.00 -0.11 -0.04 2.02 1.81 1wyoA12 GLN 138 HG2 -0.07 0.03 -0.17 -0.04 2.40 2.14 1wyoA12 GLN 138 HG3 -0.09 -0.04 -0.93 -0.04 2.39 1.29 1wyoA12 GLN 138 HE21 -0.09 -0.04 -0.18 -0.04 6.97 6.61 1wyoA12 GLN 138 HE22 -0.07 -0.01 -0.09 -0.04 7.69 7.48 1wyoA12 GLY 139 H -0.05 0.15 0.02 -0.55 8.43 8.00 1wyoA12 GLY 139 HA2 -0.04 0.22 0.90 -0.51 4.01 4.58 1wyoA12 GLY 139 HA3 -0.04 -0.07 0.36 -0.51 4.01 3.75 1wyoA12 GLN 140 H -0.03 0.10 0.14 -0.55 8.47 8.14 1wyoA12 GLN 140 HA -0.02 0.17 0.72 -0.75 4.36 4.48 1wyoA12 GLN 140 HB2 -0.02 -0.08 0.12 -0.04 2.15 2.13 1wyoA12 GLN 140 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 1wyoA12 GLN 140 HG2 -0.02 0.01 -0.23 -0.04 2.40 2.12 1wyoA12 GLN 140 HG3 -0.02 0.00 -0.02 -0.04 2.39 2.31 1wyoA12 GLN 140 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1wyoA12 GLN 140 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 1wyoA12 ASP 141 H -0.02 0.08 0.16 -0.55 8.40 8.07 1wyoA12 ASP 141 HA -0.02 0.21 0.55 -0.75 4.63 4.61 1wyoA12 ASP 141 HB2 -0.02 -0.09 0.16 -0.04 2.71 2.72 1wyoA12 ASP 141 HB3 -0.02 0.06 -0.04 -0.04 2.70 2.66 1wyoA12 VAL 142 H -0.02 -0.04 0.06 -0.55 8.24 7.70 1wyoA12 VAL 142 HA -0.01 0.05 0.31 -0.75 4.13 3.72 1wyoA12 VAL 142 HB -0.01 -0.08 0.04 -0.04 2.12 2.03 1wyoA12 VAL 142 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1wyoA12 VAL 142 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1wyoA12 ALA 143 H -0.02 -0.16 -0.50 -0.55 8.40 7.18 1wyoA12 ALA 143 HA -0.01 -0.04 0.28 -0.75 4.34 3.81 1wyoA12 ALA 143 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.35 1wyoA12 PRO 144 HA -0.01 0.11 0.52 -0.51 4.44 4.54 1wyoA12 PRO 144 HB2 -0.01 0.12 0.02 -0.04 2.28 2.37 1wyoA12 PRO 144 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.07 1wyoA12 PRO 144 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 1wyoA12 PRO 144 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1wyoA12 PRO 144 HD2 -0.01 0.01 0.20 -0.04 3.68 3.83 1wyoA12 PRO 144 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 1wyoA12 PRO 145 HA -0.02 0.10 0.40 -0.51 4.44 4.41 1wyoA12 PRO 145 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1wyoA12 PRO 145 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1wyoA12 PRO 145 HG2 -0.00 -0.02 -0.04 -0.04 2.03 1.93 1wyoA12 PRO 145 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1wyoA12 PRO 145 HD2 -0.01 0.02 0.21 -0.04 3.68 3.87 1wyoA12 PRO 145 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 1wyoA12 PRO 146 HA -0.01 0.06 0.44 -0.51 4.44 4.42 1wyoA12 PRO 146 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1wyoA12 PRO 146 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1wyoA12 PRO 146 HG2 -0.00 0.00 0.16 -0.04 2.03 2.14 1wyoA12 PRO 146 HG3 -0.02 0.04 0.09 -0.04 2.03 2.11 1wyoA12 PRO 146 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 1wyoA12 PRO 146 HD3 -0.02 0.16 0.18 -0.04 3.65 3.92 1wyoA12 ASN 147 H -0.00 0.31 0.22 -0.55 8.53 8.50 1wyoA12 ASN 147 HA 0.00 0.09 0.57 -0.75 4.76 4.66 1wyoA12 ASN 147 HB2 0.00 0.09 -0.16 -0.04 2.88 2.76 1wyoA12 ASN 147 HB3 0.00 -0.12 -0.06 -0.04 2.79 2.57 1wyoA12 ASN 147 HD21 -0.00 0.02 -0.53 -0.04 7.03 6.47 1wyoA12 ASN 147 HD22 0.00 -0.04 -0.16 -0.04 7.74 7.49 1wyoA12 PRO 148 HA -0.00 0.11 0.43 -0.51 4.44 4.47 1wyoA12 PRO 148 HB2 -0.01 -0.01 -0.05 -0.04 2.28 2.17 1wyoA12 PRO 148 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1wyoA12 PRO 148 HG2 -0.00 -0.09 0.15 -0.04 2.03 2.04 1wyoA12 PRO 148 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 1wyoA12 PRO 148 HD2 0.00 0.13 0.23 -0.04 3.68 4.00 1wyoA12 PRO 148 HD3 0.00 0.17 0.13 -0.04 3.65 3.91 1wyoA12 GLY 149 H 0.00 0.07 -0.01 -0.55 8.43 7.95 1wyoA12 GLY 149 HA2 0.02 -0.01 0.35 -0.51 4.01 3.85 1wyoA12 GLY 149 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 1wyoA12 ASP 150 H 0.01 0.07 0.06 -0.55 8.40 7.98 1wyoA12 ASP 150 HA 0.01 0.28 0.92 -0.75 4.63 5.09 1wyoA12 ASP 150 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1wyoA12 ASP 150 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.60 1wyoA12 GLN 151 H 0.03 0.19 0.07 -0.55 8.47 8.20 1wyoA12 GLN 151 HA 0.13 0.23 0.74 -0.75 4.36 4.71 1wyoA12 GLN 151 HB2 0.08 0.01 0.16 -0.04 2.15 2.37 1wyoA12 GLN 151 HB3 0.06 0.04 0.01 -0.04 2.02 2.09 1wyoA12 GLN 151 HG2 0.04 0.01 0.05 -0.04 2.40 2.45 1wyoA12 GLN 151 HG3 0.03 0.01 0.07 -0.04 2.39 2.46 1wyoA12 GLN 151 HE21 0.04 0.02 0.03 -0.04 6.97 7.01 1wyoA12 GLN 151 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 1wyoA12 ILE 152 H -0.02 0.11 -0.53 -0.55 8.25 7.25 1wyoA12 ILE 152 HA -0.01 0.07 0.52 -0.75 4.18 4.01 1wyoA12 ILE 152 HB -0.07 -0.01 0.03 -0.04 1.89 1.79 1wyoA12 ILE 152 HG12 -0.24 -0.01 -0.31 -0.04 1.49 0.88 1wyoA12 ILE 152 HG13 -0.09 0.01 -0.06 -0.04 1.21 1.03 1wyoA12 ILE 152 HG23 -0.21 0.00 0.02 -0.04 0.93 0.71 1wyoA12 ILE 152 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.70 1wyoA12 PHE 153 H 0.06 0.29 0.23 -0.55 8.34 8.36 1wyoA12 PHE 153 HA 0.00 0.02 0.39 -0.75 4.62 4.27 1wyoA12 PHE 153 HB2 0.00 0.06 -0.39 -0.04 3.15 2.79 1wyoA12 PHE 153 HB3 0.00 -0.08 -0.16 -0.04 3.06 2.78 1wyoA12 PHE 153 HD2 0.00 -0.13 -0.16 -0.04 7.28 6.95 1wyoA12 PHE 153 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1wyoA12 PHE 153 HZ 0.00 -0.03 0.00 -0.04 7.32 7.25 1wyoA12 SER 154 H 0.25 0.09 0.09 -0.55 8.46 8.35 1wyoA12 SER 154 HA 0.07 0.20 0.84 -0.75 4.49 4.85 1wyoA12 SER 154 HB2 0.05 0.04 0.03 -0.04 3.95 4.02 1wyoA12 SER 154 HB3 0.05 -0.00 0.05 -0.04 3.93 3.98 1wyoA12 GLY 155 H 0.10 0.09 0.06 -0.55 8.43 8.14 1wyoA12 GLY 155 HA2 0.02 0.16 0.53 -0.51 4.01 4.21 1wyoA12 GLY 155 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 1wyoA12 PRO 156 HA -0.11 0.10 0.42 -0.51 4.44 4.34 1wyoA12 PRO 156 HB2 -0.09 0.03 -0.03 -0.04 2.28 2.15 1wyoA12 PRO 156 HB3 -0.18 0.05 0.06 -0.04 2.02 1.91 1wyoA12 PRO 156 HG2 -0.05 -0.01 0.12 -0.04 2.03 2.06 1wyoA12 PRO 156 HG3 -0.08 0.10 0.06 -0.04 2.03 2.07 1wyoA12 PRO 156 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 1wyoA12 PRO 156 HD3 -0.05 0.16 0.05 -0.04 3.65 3.77 1wyoA12 SER 157 H -0.03 0.10 -0.11 -0.55 8.46 7.88 1wyoA12 SER 157 HA -0.01 0.01 0.27 -0.75 4.49 4.00 1wyoA12 SER 157 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1wyoA12 SER 157 HB3 -0.00 -0.03 -0.14 -0.04 3.93 3.72 1wyoA12 SER 158 H -0.03 0.10 -0.31 -0.55 8.46 7.67 1wyoA12 SER 158 HA -0.02 0.11 0.51 -0.75 4.49 4.34 1wyoA12 SER 158 HB2 -0.03 0.24 -0.22 -0.04 3.95 3.90 1wyoA12 SER 158 HB3 -0.04 -0.04 -0.14 -0.04 3.93 3.66 1wyoA12 GLY 159 H -0.02 0.16 0.03 -0.55 8.43 8.05 1wyoA12 GLY 159 HA2 -0.03 0.11 0.20 -0.51 4.01 3.78 1wyoA12 GLY 159 HA3 -0.02 0.11 0.22 -0.51 4.01 3.81