============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 -15.818 -6.548 -17.981 -99.200 -91.000 HIS 4 0.900 -21.795 -12.723 -17.594 -99.200 -91.000 HIS 5 0.900 -16.377 -6.039 -12.084 -99.200 -91.000 HIS 6 0.900 -23.268 -9.279 -11.987 -99.200 -91.000 HIS 7 0.900 -15.973 -12.807 -5.675 -99.200 -91.000 HIS 8 0.900 -22.182 -15.146 -4.221 -99.200 -91.000 HIS 10 0.900 -22.698 -11.133 1.812 -99.200 -91.000 PHE 26 1.000 10.849 -1.422 0.813 -99.200 -91.000 TRP 42 1.040 -9.089 -3.642 -1.784 -99.200 -91.000 TRP6 42 1.020 -8.919 -3.033 0.486 -99.200 -91.000 TYR 55 0.840 -0.636 1.050 -8.429 -99.200 -91.000 TYR 57 0.840 -3.737 -1.877 -3.915 -99.200 -91.000 TYR 61 0.840 -1.537 -10.139 -6.253 -99.200 -91.000 TRP 72 1.040 8.881 -3.869 -4.771 -99.200 -91.000 TRP6 72 1.020 11.049 -3.584 -3.882 -99.200 -91.000 TRP 88 1.040 1.744 4.801 -6.580 -99.200 -91.000 TRP6 88 1.020 0.929 5.174 -4.401 -99.200 -91.000 TRP 94 1.040 7.658 7.820 0.133 -99.200 -91.000 TRP6 94 1.020 7.395 5.747 -0.966 -99.200 -91.000 PHE 119 1.000 11.402 11.937 15.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA15 MET 1 HA -0.08 -0.10 0.18 -0.75 4.52 3.77 2kpwA15 MET 1 HB2 0.01 -0.02 0.09 -0.04 2.15 2.18 2kpwA15 MET 1 HB3 0.02 0.02 -0.05 -0.04 2.03 1.98 2kpwA15 MET 1 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.60 2kpwA15 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 2kpwA15 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2kpwA15 GLY 2 H -0.12 0.09 -0.07 -0.55 8.43 7.78 2kpwA15 GLY 2 HA2 0.05 0.20 0.69 -0.51 4.01 4.43 2kpwA15 GLY 2 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 2kpwA15 HIS 3 H 0.09 0.15 0.11 -0.55 8.41 8.22 2kpwA15 HIS 3 HA 0.14 0.06 0.62 -0.75 4.63 4.70 2kpwA15 HIS 3 HB2 0.10 -0.05 0.05 -0.04 3.26 3.32 2kpwA15 HIS 3 HB3 0.06 0.04 0.11 -0.04 3.20 3.36 2kpwA15 HIS 3 HD2 0.07 -0.02 -0.12 -0.04 6.97 6.86 2kpwA15 HIS 3 HE1 -0.04 0.03 0.03 -0.04 7.75 7.72 2kpwA15 HIS 4 H 0.37 0.14 0.21 -0.55 8.41 8.60 2kpwA15 HIS 4 HA 0.03 0.14 0.40 -0.75 4.63 4.44 2kpwA15 HIS 4 HB2 0.13 -0.07 0.14 -0.04 3.26 3.41 2kpwA15 HIS 4 HB3 0.26 0.02 0.02 -0.04 3.20 3.46 2kpwA15 HIS 4 HD2 0.05 0.10 0.15 -0.04 6.97 7.22 2kpwA15 HIS 4 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 2kpwA15 HIS 5 H 0.23 0.01 -0.06 -0.55 8.41 8.05 2kpwA15 HIS 5 HA 0.06 -0.01 0.22 -0.75 4.63 4.15 2kpwA15 HIS 5 HB2 0.22 0.01 -0.31 -0.04 3.26 3.14 2kpwA15 HIS 5 HB3 -0.10 0.19 -0.01 -0.04 3.20 3.23 2kpwA15 HIS 5 HD2 -0.06 0.01 0.10 -0.04 6.97 6.98 2kpwA15 HIS 5 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 2kpwA15 HIS 6 H 0.14 0.04 -0.15 -0.55 8.41 7.89 2kpwA15 HIS 6 HA 0.06 0.20 0.93 -0.75 4.63 5.07 2kpwA15 HIS 6 HB2 0.10 -0.06 0.03 -0.04 3.26 3.29 2kpwA15 HIS 6 HB3 0.08 -0.03 -0.05 -0.04 3.20 3.16 2kpwA15 HIS 6 HD2 0.06 -0.03 -0.00 -0.04 6.97 6.94 2kpwA15 HIS 6 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.73 2kpwA15 HIS 7 H 0.12 0.29 0.01 -0.55 8.41 8.28 2kpwA15 HIS 7 HA 0.02 0.12 0.81 -0.75 4.63 4.83 2kpwA15 HIS 7 HB2 -0.08 0.02 -0.21 -0.04 3.26 2.95 2kpwA15 HIS 7 HB3 -0.09 0.04 0.13 -0.04 3.20 3.24 2kpwA15 HIS 7 HD2 -0.04 0.06 0.04 -0.04 6.97 6.98 2kpwA15 HIS 7 HE1 -0.07 0.03 0.00 -0.04 7.75 7.67 2kpwA15 HIS 8 H -0.12 0.19 0.05 -0.55 8.41 7.98 2kpwA15 HIS 8 HA -0.12 0.16 0.23 -0.75 4.63 4.14 2kpwA15 HIS 8 HB2 -0.05 0.04 0.13 -0.04 3.26 3.33 2kpwA15 HIS 8 HB3 -0.04 0.00 0.03 -0.04 3.20 3.15 2kpwA15 HIS 8 HD2 0.05 -0.01 -0.04 -0.04 6.97 6.92 2kpwA15 HIS 8 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 2kpwA15 SER 9 H -0.55 0.09 -0.64 -0.55 8.46 6.82 2kpwA15 SER 9 HA -0.26 -0.00 0.36 -0.75 4.49 3.83 2kpwA15 SER 9 HB2 -0.43 0.01 0.06 -0.04 3.95 3.54 2kpwA15 SER 9 HB3 -0.10 0.09 0.08 -0.04 3.93 3.95 2kpwA15 HIS 10 H 0.09 0.12 0.19 -0.55 8.41 8.27 2kpwA15 HIS 10 HA -0.01 0.22 0.67 -0.75 4.63 4.75 2kpwA15 HIS 10 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.29 2kpwA15 HIS 10 HB3 -0.00 -0.01 0.18 -0.04 3.20 3.32 2kpwA15 HIS 10 HD2 0.03 -0.03 0.09 -0.04 6.97 7.02 2kpwA15 HIS 10 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 2kpwA15 MET 11 H 0.02 -0.00 -0.38 -0.55 8.47 7.56 2kpwA15 MET 11 HA 0.04 0.02 0.53 -0.75 4.52 4.36 2kpwA15 MET 11 HB2 0.04 0.00 0.07 -0.04 2.15 2.22 2kpwA15 MET 11 HB3 0.04 0.06 -0.01 -0.04 2.03 2.08 2kpwA15 MET 11 HG2 0.02 -0.10 0.02 -0.04 2.63 2.53 2kpwA15 MET 11 HG3 0.02 0.04 -0.01 -0.04 2.56 2.56 2kpwA15 MET 11 HE3 0.02 0.00 0.04 -0.04 2.10 2.13 2kpwA15 THR 12 H 0.05 0.12 0.23 -0.55 8.28 8.13 2kpwA15 THR 12 HA 0.04 0.10 0.34 -0.75 4.39 4.11 2kpwA15 THR 12 HB 0.04 -0.00 0.02 -0.04 4.32 4.33 2kpwA15 THR 12 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 2kpwA15 GLY 13 H 0.08 0.15 0.09 -0.55 8.43 8.21 2kpwA15 GLY 13 HA2 0.33 0.11 0.41 -0.51 4.01 4.36 2kpwA15 GLY 13 HA3 0.54 0.03 0.38 -0.51 4.01 4.46 2kpwA15 ASN 14 H 0.10 0.51 0.14 -0.55 8.53 8.73 2kpwA15 ASN 14 HA 0.07 0.17 0.41 -0.75 4.76 4.65 2kpwA15 ASN 14 HB2 0.03 -0.08 0.14 -0.04 2.88 2.93 2kpwA15 ASN 14 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 2kpwA15 ASN 14 HD21 0.03 0.00 -0.06 -0.04 7.03 6.96 2kpwA15 ASN 14 HD22 0.03 0.03 -0.06 -0.04 7.74 7.71 2kpwA15 VAL 15 H 0.10 0.60 -0.39 -0.55 8.24 8.00 2kpwA15 VAL 15 HA -0.09 0.11 0.98 -0.75 4.13 4.37 2kpwA15 VAL 15 HB -0.50 0.02 0.01 -0.04 2.12 1.61 2kpwA15 VAL 15 HG13 -0.33 0.00 -0.29 -0.04 0.97 0.31 2kpwA15 VAL 15 HG23 -0.40 -0.03 -0.20 -0.04 0.95 0.27 2kpwA15 CYS 16 H -0.04 0.65 0.31 -0.55 8.50 8.88 2kpwA15 CYS 16 HA 0.01 0.12 0.63 -0.75 4.58 4.59 2kpwA15 CYS 16 HB2 -0.01 0.02 0.01 -0.04 2.97 2.96 2kpwA15 CYS 16 HB3 0.01 0.05 -0.04 -0.04 2.97 2.95 2kpwA15 ILE 17 H 0.01 0.18 0.07 -0.55 8.25 7.97 2kpwA15 ILE 17 HA -0.00 0.04 0.77 -0.75 4.18 4.24 2kpwA15 ILE 17 HB 0.01 0.03 0.03 -0.04 1.89 1.92 2kpwA15 ILE 17 HG12 0.03 0.01 -0.18 -0.04 1.49 1.31 2kpwA15 ILE 17 HG13 0.04 -0.01 -0.13 -0.04 1.21 1.06 2kpwA15 ILE 17 HG23 0.00 0.01 -0.30 -0.04 0.93 0.60 2kpwA15 ILE 17 HD13 0.05 0.00 -0.24 -0.04 0.88 0.65 2kpwA15 GLU 18 H -0.00 0.20 0.22 -0.55 8.60 8.48 2kpwA15 GLU 18 HA 0.00 0.08 0.44 -0.75 4.29 4.06 2kpwA15 GLU 18 HB2 0.00 -0.05 -0.03 -0.04 2.09 1.97 2kpwA15 GLU 18 HB3 0.01 0.18 0.18 -0.04 1.99 2.33 2kpwA15 GLU 18 HG2 0.01 0.01 -0.25 -0.04 2.34 2.07 2kpwA15 GLU 18 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 2kpwA15 GLU 19 H 0.00 0.43 0.22 -0.55 8.60 8.70 2kpwA15 GLU 19 HA -0.01 0.17 0.66 -0.75 4.29 4.35 2kpwA15 GLU 19 HB2 0.01 0.09 -0.32 -0.04 2.09 1.82 2kpwA15 GLU 19 HB3 0.01 -0.06 -0.08 -0.04 1.99 1.83 2kpwA15 GLU 19 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.28 2kpwA15 GLU 19 HG3 -0.01 0.03 0.11 -0.04 2.34 2.43 2kpwA15 ILE 20 H -0.03 0.22 0.13 -0.55 8.25 8.01 2kpwA15 ILE 20 HA -0.08 0.04 0.98 -0.75 4.18 4.36 2kpwA15 ILE 20 HB -0.09 -0.00 0.02 -0.04 1.89 1.78 2kpwA15 ILE 20 HG12 -0.13 -0.03 -0.17 -0.04 1.49 1.12 2kpwA15 ILE 20 HG13 -0.07 -0.05 -0.29 -0.04 1.21 0.76 2kpwA15 ILE 20 HG23 -0.30 0.07 -0.08 -0.04 0.93 0.59 2kpwA15 ILE 20 HD13 -0.15 0.02 -0.21 -0.04 0.88 0.49 2kpwA15 ASP 21 H -0.10 0.30 0.29 -0.55 8.40 8.35 2kpwA15 ASP 21 HA -0.17 0.06 0.52 -0.75 4.63 4.29 2kpwA15 ASP 21 HB2 -1.14 0.03 0.10 -0.04 2.71 1.66 2kpwA15 ASP 21 HB3 -0.32 0.33 0.31 -0.04 2.70 2.98 2kpwA15 VAL 22 H -0.08 0.09 0.23 -0.55 8.24 7.92 2kpwA15 VAL 22 HA 0.10 0.22 0.70 -0.75 4.13 4.40 2kpwA15 VAL 22 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2kpwA15 VAL 22 HG13 -0.05 -0.01 0.00 -0.04 0.97 0.87 2kpwA15 VAL 22 HG23 -0.01 0.04 0.11 -0.04 0.95 1.05 2kpwA15 ASP 23 H -0.13 -0.10 0.08 -0.55 8.40 7.70 2kpwA15 ASP 23 HA -0.11 0.19 0.51 -0.75 4.63 4.47 2kpwA15 ASP 23 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.68 2kpwA15 ASP 23 HB3 -0.13 -0.09 0.00 -0.04 2.70 2.45 2kpwA15 GLY 24 H -0.30 -0.15 -0.30 -0.55 8.43 7.14 2kpwA15 GLY 24 HA2 -1.61 0.13 0.13 -0.51 4.01 2.15 2kpwA15 GLY 24 HA3 -0.73 0.25 0.69 -0.51 4.01 3.71 2kpwA15 LYS 25 H -0.41 -0.14 0.04 -0.55 8.42 7.36 2kpwA15 LYS 25 HA -0.11 0.22 0.81 -0.75 4.32 4.48 2kpwA15 LYS 25 HB2 0.13 -0.11 -0.02 -0.04 1.87 1.83 2kpwA15 LYS 25 HB3 0.40 0.08 -0.08 -0.04 1.79 2.15 2kpwA15 LYS 25 HG2 0.04 0.15 -0.18 -0.04 1.46 1.42 2kpwA15 LYS 25 HG3 -0.09 -0.07 -0.58 -0.04 1.46 0.69 2kpwA15 LYS 25 HD2 0.15 -0.10 -0.10 -0.04 1.69 1.60 2kpwA15 LYS 25 HD3 0.25 0.08 -0.07 -0.04 1.68 1.89 2kpwA15 LYS 25 HE2 0.04 0.07 -0.07 -0.04 2.99 2.99 2kpwA15 LYS 25 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.84 2kpwA15 PHE 26 H -0.28 -0.03 0.18 -0.55 8.34 7.65 2kpwA15 PHE 26 HA 0.08 0.37 0.90 -0.75 4.62 5.21 2kpwA15 PHE 26 HB2 -0.71 -0.00 -0.10 -0.04 3.15 2.30 2kpwA15 PHE 26 HB3 -0.97 0.09 -0.31 -0.04 3.06 1.83 2kpwA15 PHE 26 HD2 -0.29 0.02 -0.31 -0.04 7.28 6.66 2kpwA15 PHE 26 HE2 -0.09 0.04 -0.10 -0.04 7.38 7.19 2kpwA15 PHE 26 HZ -0.06 0.03 -0.06 -0.04 7.32 7.19 2kpwA15 ILE 27 H 0.11 0.49 0.29 -0.55 8.25 8.59 2kpwA15 ILE 27 HA -0.01 0.03 0.79 -0.75 4.18 4.24 2kpwA15 ILE 27 HB 0.05 -0.02 0.07 -0.04 1.89 1.94 2kpwA15 ILE 27 HG12 -0.34 0.01 0.00 -0.04 1.49 1.12 2kpwA15 ILE 27 HG13 -0.14 -0.04 -0.47 -0.04 1.21 0.53 2kpwA15 ILE 27 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.76 2kpwA15 ILE 27 HD13 -0.35 0.01 -0.13 -0.04 0.88 0.37 2kpwA15 ARG 28 H 0.03 0.53 0.26 -0.55 8.46 8.73 2kpwA15 ARG 28 HA 0.02 0.32 1.18 -0.75 4.34 5.11 2kpwA15 ARG 28 HB2 0.09 -0.06 -0.12 -0.04 1.90 1.77 2kpwA15 ARG 28 HB3 0.05 -0.02 0.14 -0.04 1.80 1.92 2kpwA15 ARG 28 HG2 0.01 0.04 -0.20 -0.04 1.67 1.49 2kpwA15 ARG 28 HG3 -0.00 0.02 -0.21 -0.04 1.67 1.44 2kpwA15 ARG 28 HD2 0.00 0.01 -0.11 -0.04 3.22 3.07 2kpwA15 ARG 28 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.04 2kpwA15 LEU 29 H 0.02 0.63 0.34 -0.55 8.37 8.81 2kpwA15 LEU 29 HA -0.01 -0.04 1.01 -0.75 4.35 4.57 2kpwA15 LEU 29 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 2kpwA15 LEU 29 HB3 -0.06 0.10 0.04 -0.04 1.64 1.68 2kpwA15 LEU 29 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 2kpwA15 LEU 29 HD13 0.06 -0.04 -0.26 -0.04 0.93 0.65 2kpwA15 LEU 29 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2kpwA15 LYS 30 H -0.04 0.74 0.28 -0.55 8.42 8.85 2kpwA15 LYS 30 HA -0.03 0.26 0.96 -0.75 4.32 4.76 2kpwA15 LYS 30 HB2 -0.01 -0.00 -0.27 -0.04 1.87 1.56 2kpwA15 LYS 30 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.66 2kpwA15 LYS 30 HG2 -0.02 0.01 -0.46 -0.04 1.46 0.96 2kpwA15 LYS 30 HG3 -0.01 0.04 -0.35 -0.04 1.46 1.10 2kpwA15 LYS 30 HD2 -0.00 -0.04 -0.16 -0.04 1.69 1.44 2kpwA15 LYS 30 HD3 -0.00 0.04 -0.19 -0.04 1.68 1.49 2kpwA15 LYS 30 HE2 0.00 0.01 -0.18 -0.04 2.99 2.78 2kpwA15 LYS 30 HE3 0.00 -0.04 -0.16 -0.04 2.99 2.75 2kpwA15 ASN 31 H -0.05 0.60 0.27 -0.55 8.53 8.81 2kpwA15 ASN 31 HA -0.08 0.10 0.98 -0.75 4.76 5.00 2kpwA15 ASN 31 HB2 -0.13 -0.03 0.02 -0.04 2.88 2.70 2kpwA15 ASN 31 HB3 -0.06 0.19 0.09 -0.04 2.79 2.98 2kpwA15 ASN 31 HD21 -0.05 0.33 -0.35 -0.04 7.03 6.92 2kpwA15 ASN 31 HD22 -0.04 0.02 -0.09 -0.04 7.74 7.59 2kpwA15 THR 32 H -0.02 0.68 0.38 -0.55 8.28 8.76 2kpwA15 THR 32 HA -0.01 0.15 0.88 -0.75 4.39 4.65 2kpwA15 THR 32 HB 0.00 -0.00 0.15 -0.04 4.32 4.43 2kpwA15 THR 32 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.02 2kpwA15 SER 33 H -0.01 0.02 -0.01 -0.55 8.46 7.91 2kpwA15 SER 33 HA 0.01 0.08 0.47 -0.75 4.49 4.30 2kpwA15 SER 33 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2kpwA15 SER 33 HB3 0.01 -0.04 0.13 -0.04 3.93 4.00 2kpwA15 GLU 34 H 0.01 0.12 0.17 -0.55 8.60 8.35 2kpwA15 GLU 34 HA 0.00 0.14 0.45 -0.75 4.29 4.12 2kpwA15 GLU 34 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 2kpwA15 GLU 34 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 2kpwA15 GLU 34 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2kpwA15 GLU 34 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 2kpwA15 GLN 35 H 0.01 0.04 -0.23 -0.55 8.47 7.75 2kpwA15 GLN 35 HA 0.00 0.19 0.86 -0.75 4.36 4.66 2kpwA15 GLN 35 HB2 0.01 0.00 -0.12 -0.04 2.15 2.00 2kpwA15 GLN 35 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.94 2kpwA15 GLN 35 HG2 0.01 0.16 -0.18 -0.04 2.40 2.35 2kpwA15 GLN 35 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 2kpwA15 GLN 35 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 2kpwA15 GLN 35 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2kpwA15 ASP 36 H -0.00 0.12 0.06 -0.55 8.40 8.03 2kpwA15 ASP 36 HA -0.02 0.11 0.21 -0.75 4.63 4.18 2kpwA15 ASP 36 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.62 2kpwA15 ASP 36 HB3 -0.02 0.04 -0.36 -0.04 2.70 2.32 2kpwA15 GLN 37 H -0.06 0.42 0.12 -0.55 8.47 8.40 2kpwA15 GLN 37 HA -0.02 0.19 0.54 -0.75 4.36 4.31 2kpwA15 GLN 37 HB2 -0.14 -0.05 0.09 -0.04 2.15 2.01 2kpwA15 GLN 37 HB3 -0.04 0.03 -0.09 -0.04 2.02 1.87 2kpwA15 GLN 37 HG2 -0.03 0.08 0.01 -0.04 2.40 2.42 2kpwA15 GLN 37 HG3 -0.03 -0.12 -0.05 -0.04 2.39 2.15 2kpwA15 GLN 37 HE21 0.13 -0.18 -0.12 -0.04 6.97 6.76 2kpwA15 GLN 37 HE22 0.08 0.17 -0.30 -0.04 7.69 7.61 2kpwA15 PRO 38 HA -0.17 0.08 0.48 -0.51 4.44 4.32 2kpwA15 PRO 38 HB2 -0.10 -0.05 0.13 -0.04 2.28 2.21 2kpwA15 PRO 38 HB3 -0.15 0.06 0.02 -0.04 2.02 1.91 2kpwA15 PRO 38 HG2 -0.15 0.02 0.07 -0.04 2.03 1.93 2kpwA15 PRO 38 HG3 -0.11 0.06 0.03 -0.04 2.03 1.98 2kpwA15 PRO 38 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2kpwA15 PRO 38 HD3 -0.02 0.38 0.29 -0.04 3.65 4.26 2kpwA15 MET 39 H -0.40 0.31 0.33 -0.55 8.47 8.17 2kpwA15 MET 39 HA -0.35 0.03 0.38 -0.75 4.52 3.82 2kpwA15 MET 39 HB2 -0.54 -0.03 0.08 -0.04 2.15 1.62 2kpwA15 MET 39 HB3 -0.81 0.06 0.17 -0.04 2.03 1.41 2kpwA15 MET 39 HG2 -0.00 0.06 -0.05 -0.04 2.63 2.60 2kpwA15 MET 39 HG3 -0.13 -0.02 -0.20 -0.04 2.56 2.16 2kpwA15 MET 39 HE3 -1.22 -0.00 -0.13 -0.04 2.10 0.71 2kpwA15 GLY 40 H 0.05 0.21 0.13 -0.55 8.43 8.26 2kpwA15 GLY 40 HA2 0.07 0.12 0.16 -0.51 4.01 3.85 2kpwA15 GLY 40 HA3 0.02 0.01 0.13 -0.51 4.01 3.66 2kpwA15 GLY 41 H 0.15 0.19 0.11 -0.55 8.43 8.33 2kpwA15 GLY 41 HA2 0.06 0.19 0.51 -0.51 4.01 4.26 2kpwA15 GLY 41 HA3 0.03 0.00 0.46 -0.51 4.01 3.99 2kpwA15 TRP 42 H 0.27 0.71 -0.32 -0.55 7.97 8.08 2kpwA15 TRP 42 HA -0.02 0.22 0.96 -0.75 4.62 5.02 2kpwA15 TRP 42 HB2 -0.28 -0.08 -0.09 -0.04 3.23 2.73 2kpwA15 TRP 42 HB3 -0.11 0.06 -0.06 -0.04 3.23 3.08 2kpwA15 TRP 42 HD1 -0.15 -0.26 -0.43 -0.04 7.22 6.34 2kpwA15 TRP 42 HE1 -0.12 0.03 -0.09 -0.04 10.20 9.98 2kpwA15 TRP 42 HE3 -0.09 0.03 -0.13 -0.04 7.59 7.36 2kpwA15 TRP 42 HZ2 -0.08 -0.11 0.01 -0.04 7.44 7.23 2kpwA15 TRP 42 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 2kpwA15 TRP 42 HH2 -0.05 0.17 0.07 -0.04 7.19 7.33 2kpwA15 GLU 43 H 0.14 0.71 0.21 -0.55 8.60 9.11 2kpwA15 GLU 43 HA 0.07 0.15 0.90 -0.75 4.29 4.65 2kpwA15 GLU 43 HB2 0.00 0.03 -0.10 -0.04 2.09 1.98 2kpwA15 GLU 43 HB3 0.02 0.01 -0.00 -0.04 1.99 1.98 2kpwA15 GLU 43 HG2 -0.00 -0.02 -0.42 -0.04 2.34 1.86 2kpwA15 GLU 43 HG3 -0.08 -0.07 -0.34 -0.04 2.34 1.81 2kpwA15 MET 44 H -0.11 0.73 0.20 -0.55 8.47 8.74 2kpwA15 MET 44 HA 0.12 0.35 1.05 -0.75 4.52 5.29 2kpwA15 MET 44 HB2 0.21 -0.07 0.03 -0.04 2.15 2.28 2kpwA15 MET 44 HB3 -0.42 0.06 0.21 -0.04 2.03 1.83 2kpwA15 MET 44 HG2 -0.07 -0.01 -0.23 -0.04 2.63 2.28 2kpwA15 MET 44 HG3 0.11 0.09 0.00 -0.04 2.56 2.72 2kpwA15 MET 44 HE3 -0.51 -0.00 -0.10 -0.04 2.10 1.45 2kpwA15 ILE 45 H 0.09 0.49 0.37 -0.55 8.25 8.65 2kpwA15 ILE 45 HA 0.18 0.21 1.03 -0.75 4.18 4.85 2kpwA15 ILE 45 HB 0.08 -0.05 0.05 -0.04 1.89 1.93 2kpwA15 ILE 45 HG12 0.06 -0.02 -0.16 -0.04 1.49 1.33 2kpwA15 ILE 45 HG13 0.06 0.02 -0.15 -0.04 1.21 1.10 2kpwA15 ILE 45 HG23 0.10 0.01 -0.04 -0.04 0.93 0.95 2kpwA15 ILE 45 HD13 0.04 0.01 -0.09 -0.04 0.88 0.79 2kpwA15 ARG 46 H 0.21 0.51 0.38 -0.55 8.46 9.01 2kpwA15 ARG 46 HA 0.08 0.22 0.88 -0.75 4.34 4.77 2kpwA15 ARG 46 HB2 0.35 0.04 -0.32 -0.04 1.90 1.93 2kpwA15 ARG 46 HB3 0.08 -0.04 -0.04 -0.04 1.80 1.75 2kpwA15 ARG 46 HG2 -0.17 -0.04 -0.23 -0.04 1.67 1.19 2kpwA15 ARG 46 HG3 -0.14 0.13 -0.11 -0.04 1.67 1.51 2kpwA15 ARG 46 HD2 -0.32 -0.02 -0.18 -0.04 3.22 2.67 2kpwA15 ARG 46 HD3 -0.71 -0.04 -0.18 -0.04 3.22 2.24 2kpwA15 LYS 47 H -0.00 0.62 0.35 -0.55 8.42 8.83 2kpwA15 LYS 47 HA 0.02 0.27 1.05 -0.75 4.32 4.91 2kpwA15 LYS 47 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 2kpwA15 LYS 47 HB3 0.02 0.02 -0.20 -0.04 1.79 1.58 2kpwA15 LYS 47 HG2 0.04 0.04 -0.16 -0.04 1.46 1.34 2kpwA15 LYS 47 HG3 0.04 -0.08 -0.26 -0.04 1.46 1.11 2kpwA15 LYS 47 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.53 2kpwA15 LYS 47 HD3 0.02 0.07 -0.16 -0.04 1.68 1.56 2kpwA15 LYS 47 HE2 0.03 0.01 -0.10 -0.04 2.99 2.90 2kpwA15 LYS 47 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83 2kpwA15 ILE 48 H 0.01 0.65 0.10 -0.55 8.25 8.46 2kpwA15 ILE 48 HA 0.01 0.07 0.62 -0.75 4.18 4.12 2kpwA15 ILE 48 HB 0.03 0.09 -0.03 -0.04 1.89 1.95 2kpwA15 ILE 48 HG12 0.03 -0.04 -0.25 -0.04 1.49 1.18 2kpwA15 ILE 48 HG13 0.04 -0.05 0.00 -0.04 1.21 1.16 2kpwA15 ILE 48 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 2kpwA15 ILE 48 HD13 0.06 0.08 -0.09 -0.04 0.88 0.89 2kpwA15 GLY 49 H 0.01 0.19 -0.03 -0.55 8.43 8.05 2kpwA15 GLY 49 HA2 0.01 0.04 0.38 -0.51 4.01 3.94 2kpwA15 GLY 49 HA3 0.01 0.05 0.53 -0.51 4.01 4.10 2kpwA15 ASP 50 H 0.01 0.32 0.31 -0.55 8.40 8.50 2kpwA15 ASP 50 HA 0.01 0.19 0.76 -0.75 4.63 4.84 2kpwA15 ASP 50 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 2kpwA15 ASP 50 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 2kpwA15 THR 51 H 0.02 0.03 0.23 -0.55 8.28 8.01 2kpwA15 THR 51 HA 0.02 0.06 0.48 -0.75 4.39 4.20 2kpwA15 THR 51 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 2kpwA15 THR 51 HG23 0.02 -0.00 0.11 -0.04 1.22 1.31 2kpwA15 SER 52 H 0.04 0.14 0.26 -0.55 8.46 8.35 2kpwA15 SER 52 HA 0.05 0.27 1.12 -0.75 4.49 5.17 2kpwA15 SER 52 HB2 0.07 -0.00 0.03 -0.04 3.95 4.00 2kpwA15 SER 52 HB3 0.04 0.03 -0.05 -0.04 3.93 3.91 2kpwA15 VAL 53 H 0.12 0.76 0.42 -0.55 8.24 8.99 2kpwA15 VAL 53 HA 0.16 0.12 0.77 -0.75 4.13 4.43 2kpwA15 VAL 53 HB 0.08 0.01 -0.08 -0.04 2.12 2.10 2kpwA15 VAL 53 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 2kpwA15 VAL 53 HG23 0.35 0.05 0.00 -0.04 0.95 1.31 2kpwA15 SER 54 H 0.29 0.21 0.20 -0.55 8.46 8.62 2kpwA15 SER 54 HA 0.24 0.34 1.03 -0.75 4.49 5.35 2kpwA15 SER 54 HB2 0.03 -0.04 -0.10 -0.04 3.95 3.80 2kpwA15 SER 54 HB3 0.10 -0.02 -0.17 -0.04 3.93 3.80 2kpwA15 TYR 55 H -0.22 0.46 0.13 -0.55 8.29 8.10 2kpwA15 TYR 55 HA -0.31 0.07 0.60 -0.75 4.56 4.16 2kpwA15 TYR 55 HB2 -1.77 0.05 -0.16 -0.04 3.06 1.15 2kpwA15 TYR 55 HB3 -1.84 0.00 0.02 -0.04 2.98 1.12 2kpwA15 TYR 55 HD2 -0.61 -0.03 -0.08 -0.04 7.15 6.38 2kpwA15 TYR 55 HE2 -0.21 -0.05 -0.08 -0.04 6.85 6.47 2kpwA15 LYS 56 H -0.42 0.15 0.12 -0.55 8.42 7.71 2kpwA15 LYS 56 HA -0.18 0.09 1.02 -0.75 4.32 4.49 2kpwA15 LYS 56 HB2 -0.13 -0.09 0.11 -0.04 1.87 1.71 2kpwA15 LYS 56 HB3 -0.21 -0.01 0.13 -0.04 1.79 1.66 2kpwA15 LYS 56 HG2 -0.02 0.33 0.08 -0.04 1.46 1.81 2kpwA15 LYS 56 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.29 2kpwA15 LYS 56 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2kpwA15 LYS 56 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.51 2kpwA15 LYS 56 HE2 -0.04 -0.07 0.00 -0.04 2.99 2.85 2kpwA15 LYS 56 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.79 2kpwA15 TYR 57 H 0.19 0.51 0.32 -0.55 8.29 8.75 2kpwA15 TYR 57 HA -0.19 0.04 0.42 -0.75 4.56 4.07 2kpwA15 TYR 57 HB2 0.00 -0.07 -0.09 -0.04 3.06 2.87 2kpwA15 TYR 57 HB3 -0.03 0.04 -0.13 -0.04 2.98 2.82 2kpwA15 TYR 57 HD2 0.05 0.16 -0.11 -0.04 7.15 7.21 2kpwA15 TYR 57 HE2 0.04 -0.03 -0.18 -0.04 6.85 6.64 2kpwA15 THR 58 H 0.12 0.14 0.16 -0.55 8.28 8.15 2kpwA15 THR 58 HA 0.01 0.16 1.00 -0.75 4.39 4.81 2kpwA15 THR 58 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 2kpwA15 THR 58 HG23 0.11 -0.02 0.08 -0.04 1.22 1.35 2kpwA15 SER 59 H 0.01 0.13 0.13 -0.55 8.46 8.19 2kpwA15 SER 59 HA -0.05 0.29 0.43 -0.75 4.49 4.41 2kpwA15 SER 59 HB2 -0.03 -0.08 -0.03 -0.04 3.95 3.77 2kpwA15 SER 59 HB3 -0.02 0.01 0.18 -0.04 3.93 4.06 2kpwA15 ARG 60 H 0.14 0.49 0.38 -0.55 8.46 8.92 2kpwA15 ARG 60 HA 0.07 0.17 0.76 -0.75 4.34 4.59 2kpwA15 ARG 60 HB2 0.09 -0.00 0.15 -0.04 1.90 2.10 2kpwA15 ARG 60 HB3 0.09 -0.01 -0.04 -0.04 1.80 1.80 2kpwA15 ARG 60 HG2 0.24 0.10 0.03 -0.04 1.67 2.00 2kpwA15 ARG 60 HG3 0.41 -0.03 -0.19 -0.04 1.67 1.81 2kpwA15 ARG 60 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 2kpwA15 ARG 60 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 2kpwA15 TYR 61 H 0.01 0.19 0.17 -0.55 8.29 8.11 2kpwA15 TYR 61 HA -0.01 0.10 0.42 -0.75 4.56 4.31 2kpwA15 TYR 61 HB2 -0.00 -0.05 0.12 -0.04 3.06 3.09 2kpwA15 TYR 61 HB3 0.01 0.20 -0.22 -0.04 2.98 2.92 2kpwA15 TYR 61 HD2 0.01 -0.03 -0.18 -0.04 7.15 6.90 2kpwA15 TYR 61 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.77 2kpwA15 VAL 62 H 0.08 0.21 0.09 -0.55 8.24 8.06 2kpwA15 VAL 62 HA -0.25 0.05 0.85 -0.75 4.13 4.03 2kpwA15 VAL 62 HB -0.06 0.03 -0.49 -0.04 2.12 1.56 2kpwA15 VAL 62 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.64 2kpwA15 VAL 62 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2kpwA15 LEU 63 H -0.27 0.62 0.16 -0.55 8.37 8.33 2kpwA15 LEU 63 HA 0.06 0.05 0.48 -0.75 4.35 4.18 2kpwA15 LEU 63 HB2 -0.27 0.03 0.12 -0.04 1.64 1.47 2kpwA15 LEU 63 HB3 -0.16 -0.09 0.12 -0.04 1.64 1.47 2kpwA15 LEU 63 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 2kpwA15 LEU 63 HD13 -0.24 -0.03 -0.11 -0.04 0.93 0.51 2kpwA15 LEU 63 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 2kpwA15 LYS 64 H 0.06 0.15 0.19 -0.55 8.42 8.27 2kpwA15 LYS 64 HA 0.01 -0.06 0.22 -0.75 4.32 3.73 2kpwA15 LYS 64 HB2 0.03 -0.03 0.03 -0.04 1.87 1.85 2kpwA15 LYS 64 HB3 0.02 0.10 -0.03 -0.04 1.79 1.84 2kpwA15 LYS 64 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 2kpwA15 LYS 64 HG3 0.07 0.04 0.14 -0.04 1.46 1.67 2kpwA15 LYS 64 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2kpwA15 LYS 64 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2kpwA15 LYS 64 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 2kpwA15 LYS 64 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2kpwA15 ALA 65 H -0.00 0.02 0.05 -0.55 8.40 7.92 2kpwA15 ALA 65 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 2kpwA15 ALA 65 HB3 -0.00 0.02 -0.14 -0.04 1.41 1.25 2kpwA15 GLY 66 H -0.01 0.28 0.17 -0.55 8.43 8.33 2kpwA15 GLY 66 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 2kpwA15 GLY 66 HA3 -0.00 0.01 0.45 -0.51 4.01 3.96 2kpwA15 GLN 67 H -0.01 0.28 0.04 -0.55 8.47 8.23 2kpwA15 GLN 67 HA 0.00 0.15 0.89 -0.75 4.36 4.65 2kpwA15 GLN 67 HB2 0.01 0.04 -0.27 -0.04 2.15 1.89 2kpwA15 GLN 67 HB3 0.01 0.10 -0.05 -0.04 2.02 2.04 2kpwA15 GLN 67 HG2 0.03 -0.10 -0.06 -0.04 2.40 2.23 2kpwA15 GLN 67 HG3 0.02 0.14 -0.12 -0.04 2.39 2.39 2kpwA15 GLN 67 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2kpwA15 GLN 67 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 2kpwA15 THR 68 H 0.01 0.15 0.15 -0.55 8.28 8.04 2kpwA15 THR 68 HA -0.00 0.28 1.06 -0.75 4.39 4.97 2kpwA15 THR 68 HB 0.00 0.04 -0.04 -0.04 4.32 4.28 2kpwA15 THR 68 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2kpwA15 VAL 69 H 0.01 0.53 0.22 -0.55 8.24 8.44 2kpwA15 VAL 69 HA 0.05 0.16 0.87 -0.75 4.13 4.45 2kpwA15 VAL 69 HB 0.08 0.01 -0.11 -0.04 2.12 2.06 2kpwA15 VAL 69 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2kpwA15 VAL 69 HG23 0.16 0.03 -0.19 -0.04 0.95 0.90 2kpwA15 THR 70 H 0.06 0.16 0.13 -0.55 8.28 8.09 2kpwA15 THR 70 HA -0.05 0.32 1.02 -0.75 4.39 4.93 2kpwA15 THR 70 HB -0.01 -0.03 0.15 -0.04 4.32 4.39 2kpwA15 THR 70 HG23 -0.96 -0.00 -0.21 -0.04 1.22 -0.00 2kpwA15 ILE 71 H 0.02 0.77 0.38 -0.55 8.25 8.86 2kpwA15 ILE 71 HA 0.14 0.38 0.95 -0.75 4.18 4.90 2kpwA15 ILE 71 HB 0.15 -0.10 0.21 -0.04 1.89 2.10 2kpwA15 ILE 71 HG12 0.12 0.02 -0.07 -0.04 1.49 1.52 2kpwA15 ILE 71 HG13 0.14 -0.01 -0.08 -0.04 1.21 1.22 2kpwA15 ILE 71 HG23 0.17 0.00 -0.20 -0.04 0.93 0.86 2kpwA15 ILE 71 HD13 0.20 0.01 -0.17 -0.04 0.88 0.87 2kpwA15 TRP 72 H 0.37 0.63 0.33 -0.55 7.97 8.75 2kpwA15 TRP 72 HA 0.23 0.13 0.80 -0.75 4.62 5.02 2kpwA15 TRP 72 HB2 0.06 -0.03 0.08 -0.04 3.23 3.30 2kpwA15 TRP 72 HB3 0.07 0.04 0.03 -0.04 3.23 3.33 2kpwA15 TRP 72 HD1 0.02 0.08 -0.00 -0.04 7.22 7.27 2kpwA15 TRP 72 HE1 -0.07 -0.03 -0.01 -0.04 10.20 10.05 2kpwA15 TRP 72 HE3 0.10 0.09 -0.05 -0.04 7.59 7.69 2kpwA15 TRP 72 HZ2 -0.21 -0.02 -0.06 -0.04 7.44 7.11 2kpwA15 TRP 72 HZ3 0.05 0.05 -0.07 -0.04 7.13 7.11 2kpwA15 TRP 72 HH2 -0.23 -0.01 -0.07 -0.04 7.19 6.84 2kpwA15 ALA 73 H 0.32 0.69 0.28 -0.55 8.40 9.14 2kpwA15 ALA 73 HA 0.22 0.09 0.51 -0.75 4.34 4.41 2kpwA15 ALA 73 HB3 0.11 0.04 -0.01 -0.04 1.41 1.50 2kpwA15 ALA 74 H 0.03 0.80 0.39 -0.55 8.40 9.07 2kpwA15 ALA 74 HA 0.07 0.05 0.36 -0.75 4.34 4.06 2kpwA15 ALA 74 HB3 0.02 -0.03 0.02 -0.04 1.41 1.38 2kpwA15 ASN 75 H 0.01 0.09 -0.56 -0.55 8.53 7.52 2kpwA15 ASN 75 HA -0.00 0.14 0.62 -0.75 4.76 4.76 2kpwA15 ASN 75 HB2 -0.06 0.11 0.03 -0.04 2.88 2.92 2kpwA15 ASN 75 HB3 -0.04 0.02 0.12 -0.04 2.79 2.84 2kpwA15 ASN 75 HD21 -0.24 0.39 0.02 -0.04 7.03 7.16 2kpwA15 ASN 75 HD22 -0.17 -0.27 0.07 -0.04 7.74 7.32 2kpwA15 ALA 76 H 0.10 0.36 -0.62 -0.55 8.40 7.70 2kpwA15 ALA 76 HA 0.43 0.00 0.21 -0.75 4.34 4.23 2kpwA15 ALA 76 HB3 0.02 0.04 -0.04 -0.04 1.41 1.40 2kpwA15 GLY 77 H -0.03 0.13 -0.14 -0.55 8.43 7.84 2kpwA15 GLY 77 HA2 -0.07 -0.00 0.25 -0.51 4.01 3.68 2kpwA15 GLY 77 HA3 -0.06 0.13 0.50 -0.51 4.01 4.07 2kpwA15 VAL 78 H -0.24 0.01 -0.30 -0.55 8.24 7.16 2kpwA15 VAL 78 HA -0.27 0.20 0.75 -0.75 4.13 4.06 2kpwA15 VAL 78 HB -0.56 -0.12 0.10 -0.04 2.12 1.50 2kpwA15 VAL 78 HG13 -0.99 0.06 -0.25 -0.04 0.97 -0.26 2kpwA15 VAL 78 HG23 -1.01 0.02 -0.25 -0.04 0.95 -0.32 2kpwA15 THR 79 H -0.25 0.13 0.08 -0.55 8.28 7.68 2kpwA15 THR 79 HA -0.11 0.03 0.49 -0.75 4.39 4.05 2kpwA15 THR 79 HB -0.08 0.04 0.04 -0.04 4.32 4.27 2kpwA15 THR 79 HG23 -0.09 0.00 0.06 -0.04 1.22 1.15 2kpwA15 ALA 80 H -0.06 0.14 0.17 -0.55 8.40 8.10 2kpwA15 ALA 80 HA -0.04 0.09 0.30 -0.75 4.34 3.94 2kpwA15 ALA 80 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 2kpwA15 SER 81 H -0.05 0.02 -0.85 -0.55 8.46 7.04 2kpwA15 SER 81 HA 0.00 0.21 0.86 -0.75 4.49 4.81 2kpwA15 SER 81 HB2 -0.01 -0.02 -0.15 -0.04 3.95 3.72 2kpwA15 SER 81 HB3 -0.03 -0.09 -0.01 -0.04 3.93 3.76 2kpwA15 PRO 82 HA -0.09 0.35 0.36 -0.51 4.44 4.55 2kpwA15 PRO 82 HB2 -0.16 -0.06 -0.16 -0.04 2.28 1.86 2kpwA15 PRO 82 HB3 -0.29 0.07 -0.53 -0.04 2.02 1.23 2kpwA15 PRO 82 HG2 0.02 -0.06 0.05 -0.04 2.03 2.00 2kpwA15 PRO 82 HG3 -0.00 0.39 0.02 -0.04 2.03 2.39 2kpwA15 PRO 82 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 2kpwA15 PRO 82 HD3 0.02 0.11 -0.03 -0.04 3.65 3.71 2kpwA15 PRO 83 HA -0.09 0.01 0.33 -0.51 4.44 4.18 2kpwA15 PRO 83 HB2 -0.06 0.05 0.25 -0.04 2.28 2.48 2kpwA15 PRO 83 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 2kpwA15 PRO 83 HG2 -0.05 0.06 0.04 -0.04 2.03 2.04 2kpwA15 PRO 83 HG3 -0.04 0.00 0.10 -0.04 2.03 2.06 2kpwA15 PRO 83 HD2 -0.04 0.17 -0.26 -0.04 3.68 3.52 2kpwA15 PRO 83 HD3 -0.04 0.04 0.32 -0.04 3.65 3.92 2kpwA15 THR 84 H -0.27 0.15 0.03 -0.55 8.28 7.63 2kpwA15 THR 84 HA -0.47 -0.00 0.37 -0.75 4.39 3.53 2kpwA15 THR 84 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 2kpwA15 THR 84 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.99 2kpwA15 ASP 85 H -0.04 0.42 0.53 -0.55 8.40 8.78 2kpwA15 ASP 85 HA 0.10 -0.10 0.36 -0.75 4.63 4.23 2kpwA15 ASP 85 HB2 0.20 0.06 0.14 -0.04 2.71 3.07 2kpwA15 ASP 85 HB3 0.39 0.27 0.34 -0.04 2.70 3.66 2kpwA15 LEU 86 H 0.24 0.55 0.33 -0.55 8.37 8.94 2kpwA15 LEU 86 HA 0.15 0.17 0.66 -0.75 4.35 4.58 2kpwA15 LEU 86 HB2 0.23 -0.08 -0.06 -0.04 1.64 1.69 2kpwA15 LEU 86 HB3 0.24 0.00 -0.08 -0.04 1.64 1.75 2kpwA15 LEU 86 HG 0.28 0.20 -0.32 -0.04 1.64 1.76 2kpwA15 LEU 86 HD13 0.44 -0.02 -0.04 -0.04 0.93 1.26 2kpwA15 LEU 86 HD23 0.23 0.02 0.12 -0.04 0.89 1.22 2kpwA15 ILE 87 H 0.14 0.21 0.11 -0.55 8.25 8.16 2kpwA15 ILE 87 HA 0.21 0.29 0.92 -0.75 4.18 4.85 2kpwA15 ILE 87 HB 0.09 0.00 0.14 -0.04 1.89 2.09 2kpwA15 ILE 87 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.36 2kpwA15 ILE 87 HG13 0.16 -0.01 -0.13 -0.04 1.21 1.20 2kpwA15 ILE 87 HG23 0.11 0.02 -0.29 -0.04 0.93 0.73 2kpwA15 ILE 87 HD13 0.06 0.01 -0.25 -0.04 0.88 0.66 2kpwA15 TRP 88 H 0.15 0.53 0.03 -0.55 7.97 8.14 2kpwA15 TRP 88 HA -1.22 0.08 0.59 -0.75 4.62 3.32 2kpwA15 TRP 88 HB2 -0.29 0.03 -0.08 -0.04 3.23 2.84 2kpwA15 TRP 88 HB3 -0.06 -0.03 0.10 -0.04 3.23 3.20 2kpwA15 TRP 88 HD1 -0.08 -0.46 -0.31 -0.04 7.22 6.33 2kpwA15 TRP 88 HE1 0.08 0.16 -0.26 -0.04 10.20 10.13 2kpwA15 TRP 88 HE3 -0.10 -0.01 -0.16 -0.04 7.59 7.28 2kpwA15 TRP 88 HZ2 0.05 -0.03 -0.59 -0.04 7.44 6.83 2kpwA15 TRP 88 HZ3 -0.11 -0.02 -0.19 -0.04 7.13 6.76 2kpwA15 TRP 88 HH2 -0.02 0.02 -0.44 -0.04 7.19 6.71 2kpwA15 LYS 89 H 0.03 0.43 0.14 -0.55 8.42 8.46 2kpwA15 LYS 89 HA 0.13 0.08 0.22 -0.75 4.32 3.98 2kpwA15 LYS 89 HB2 0.12 0.08 0.07 -0.04 1.87 2.10 2kpwA15 LYS 89 HB3 0.17 0.01 0.12 -0.04 1.79 2.05 2kpwA15 LYS 89 HG2 0.10 -0.02 0.17 -0.04 1.46 1.67 2kpwA15 LYS 89 HG3 0.08 -0.01 0.10 -0.04 1.46 1.59 2kpwA15 LYS 89 HD2 0.07 0.03 0.05 -0.04 1.69 1.80 2kpwA15 LYS 89 HD3 0.09 0.01 0.06 -0.04 1.68 1.80 2kpwA15 LYS 89 HE2 0.05 -0.01 0.05 -0.04 2.99 3.04 2kpwA15 LYS 89 HE3 0.05 0.00 0.04 -0.04 2.99 3.04 2kpwA15 ASN 90 H 0.57 0.10 -0.91 -0.55 8.53 7.74 2kpwA15 ASN 90 HA 0.17 0.21 0.86 -0.75 4.76 5.25 2kpwA15 ASN 90 HB2 0.65 0.05 0.01 -0.04 2.88 3.55 2kpwA15 ASN 90 HB3 0.29 -0.02 0.19 -0.04 2.79 3.21 2kpwA15 ASN 90 HD21 0.19 -0.00 -0.01 -0.04 7.03 7.16 2kpwA15 ASN 90 HD22 0.29 0.11 0.07 -0.04 7.74 8.16 2kpwA15 GLN 91 H 0.03 0.36 0.08 -0.55 8.47 8.38 2kpwA15 GLN 91 HA -0.13 0.11 0.73 -0.75 4.36 4.31 2kpwA15 GLN 91 HB2 -0.87 0.07 -0.25 -0.04 2.15 1.06 2kpwA15 GLN 91 HB3 -1.20 -0.00 -0.03 -0.04 2.02 0.75 2kpwA15 GLN 91 HG2 -0.12 0.15 -0.19 -0.04 2.40 2.20 2kpwA15 GLN 91 HG3 -0.24 -0.04 -0.01 -0.04 2.39 2.05 2kpwA15 GLN 91 HE21 -1.83 -0.04 -0.15 -0.04 6.97 4.91 2kpwA15 GLN 91 HE22 -1.64 0.00 -0.19 -0.04 7.69 5.83 2kpwA15 ASN 92 H -0.09 0.10 0.06 -0.55 8.53 8.06 2kpwA15 ASN 92 HA -0.10 0.14 0.83 -0.75 4.76 4.87 2kpwA15 ASN 92 HB2 -0.09 -0.01 0.16 -0.04 2.88 2.91 2kpwA15 ASN 92 HB3 -0.12 -0.02 0.22 -0.04 2.79 2.84 2kpwA15 ASN 92 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.91 2kpwA15 ASN 92 HD22 -0.03 0.06 -0.09 -0.04 7.74 7.65 2kpwA15 SER 93 H -0.22 0.13 0.15 -0.55 8.46 7.98 2kpwA15 SER 93 HA -0.90 0.32 0.33 -0.75 4.49 3.49 2kpwA15 SER 93 HB2 -0.45 0.21 0.29 -0.04 3.95 3.95 2kpwA15 SER 93 HB3 -0.30 0.03 0.21 -0.04 3.93 3.82 2kpwA15 TRP 94 H -0.12 -0.04 -0.59 -0.55 7.97 6.67 2kpwA15 TRP 94 HA -0.12 -0.03 0.17 -0.75 4.62 3.89 2kpwA15 TRP 94 HB2 -0.13 -0.04 0.06 -0.04 3.23 3.08 2kpwA15 TRP 94 HB3 -0.23 0.00 -0.14 -0.04 3.23 2.82 2kpwA15 TRP 94 HD1 -0.09 -0.14 -0.17 -0.04 7.22 6.77 2kpwA15 TRP 94 HE1 -0.13 0.18 -0.08 -0.04 10.20 10.13 2kpwA15 TRP 94 HE3 -0.35 0.01 -0.23 -0.04 7.59 6.98 2kpwA15 TRP 94 HZ2 -0.23 0.01 -0.02 -0.04 7.44 7.15 2kpwA15 TRP 94 HZ3 -0.19 -0.01 -0.26 -0.04 7.13 6.62 2kpwA15 TRP 94 HH2 -0.14 -0.10 -0.38 -0.04 7.19 6.53 2kpwA15 GLY 95 H -0.16 -0.00 -0.73 -0.55 8.43 6.99 2kpwA15 GLY 95 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.65 2kpwA15 GLY 95 HA3 0.04 0.07 0.91 -0.51 4.01 4.53 2kpwA15 THR 96 H -0.00 -0.11 0.19 -0.55 8.28 7.81 2kpwA15 THR 96 HA -0.09 0.34 0.87 -0.75 4.39 4.77 2kpwA15 THR 96 HB -0.05 0.02 -0.02 -0.04 4.32 4.22 2kpwA15 THR 96 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 2kpwA15 GLY 97 H 0.02 -0.16 0.15 -0.55 8.43 7.90 2kpwA15 GLY 97 HA2 0.03 0.17 0.41 -0.51 4.01 4.11 2kpwA15 GLY 97 HA3 0.01 0.06 0.47 -0.51 4.01 4.04 2kpwA15 GLU 98 H 0.08 0.15 0.17 -0.55 8.60 8.45 2kpwA15 GLU 98 HA 0.05 0.17 0.66 -0.75 4.29 4.41 2kpwA15 GLU 98 HB2 0.07 0.08 0.10 -0.04 2.09 2.29 2kpwA15 GLU 98 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 2kpwA15 GLU 98 HG2 0.07 -0.06 0.24 -0.04 2.34 2.55 2kpwA15 GLU 98 HG3 0.05 0.08 0.08 -0.04 2.34 2.50 2kpwA15 ASP 99 H 0.04 0.13 0.14 -0.55 8.40 8.16 2kpwA15 ASP 99 HA 0.03 0.19 0.56 -0.75 4.63 4.66 2kpwA15 ASP 99 HB2 0.02 0.03 0.21 -0.04 2.71 2.93 2kpwA15 ASP 99 HB3 0.04 0.04 0.12 -0.04 2.70 2.85 2kpwA15 VAL 100 H 0.01 0.41 -0.74 -0.55 8.24 7.38 2kpwA15 VAL 100 HA -0.03 0.11 0.51 -0.75 4.13 3.97 2kpwA15 VAL 100 HB 0.02 -0.06 0.10 -0.04 2.12 2.14 2kpwA15 VAL 100 HG13 -0.12 0.04 0.01 -0.04 0.97 0.86 2kpwA15 VAL 100 HG23 -0.20 0.07 -0.12 -0.04 0.95 0.66 2kpwA15 LYS 101 H -0.05 0.40 0.37 -0.55 8.42 8.59 2kpwA15 LYS 101 HA -0.06 0.19 1.08 -0.75 4.32 4.78 2kpwA15 LYS 101 HB2 -0.01 0.07 -0.10 -0.04 1.87 1.78 2kpwA15 LYS 101 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2kpwA15 LYS 101 HG2 0.00 0.07 -0.17 -0.04 1.46 1.32 2kpwA15 LYS 101 HG3 -0.01 0.02 -0.43 -0.04 1.46 0.99 2kpwA15 LYS 101 HD2 0.01 -0.01 -0.15 -0.04 1.69 1.50 2kpwA15 LYS 101 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2kpwA15 LYS 101 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2kpwA15 LYS 101 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2kpwA15 VAL 102 H -0.02 0.61 0.36 -0.55 8.24 8.64 2kpwA15 VAL 102 HA 0.04 0.24 1.06 -0.75 4.13 4.73 2kpwA15 VAL 102 HB -0.04 -0.03 -0.07 -0.04 2.12 1.94 2kpwA15 VAL 102 HG13 0.00 0.04 -0.01 -0.04 0.97 0.97 2kpwA15 VAL 102 HG23 0.13 0.04 -0.02 -0.04 0.95 1.06 2kpwA15 ILE 103 H 0.10 0.81 0.37 -0.55 8.25 8.99 2kpwA15 ILE 103 HA 0.06 0.16 0.99 -0.75 4.18 4.64 2kpwA15 ILE 103 HB 0.08 -0.13 0.13 -0.04 1.89 1.93 2kpwA15 ILE 103 HG12 0.05 -0.04 -0.47 -0.04 1.49 0.99 2kpwA15 ILE 103 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.06 2kpwA15 ILE 103 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 2kpwA15 ILE 103 HD13 0.03 0.02 -0.08 -0.04 0.88 0.82 2kpwA15 LEU 104 H 0.10 0.58 0.35 -0.55 8.37 8.85 2kpwA15 LEU 104 HA 0.23 0.19 1.05 -0.75 4.35 5.07 2kpwA15 LEU 104 HB2 0.22 -0.00 0.28 -0.04 1.64 2.10 2kpwA15 LEU 104 HB3 0.53 -0.01 0.04 -0.04 1.64 2.16 2kpwA15 LEU 104 HG 0.14 -0.03 -0.25 -0.04 1.64 1.46 2kpwA15 LEU 104 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.81 2kpwA15 LEU 104 HD23 0.23 0.03 -0.08 -0.04 0.89 1.03 2kpwA15 LYS 105 H 0.14 0.59 0.29 -0.55 8.42 8.88 2kpwA15 LYS 105 HA -0.12 0.13 1.07 -0.75 4.32 4.65 2kpwA15 LYS 105 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 2kpwA15 LYS 105 HB3 -0.07 0.07 -0.15 -0.04 1.79 1.60 2kpwA15 LYS 105 HG2 -0.02 -0.04 -0.30 -0.04 1.46 1.05 2kpwA15 LYS 105 HG3 0.02 -0.13 -0.33 -0.04 1.46 0.98 2kpwA15 LYS 105 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.51 2kpwA15 LYS 105 HD3 -0.02 0.39 -0.04 -0.04 1.68 1.96 2kpwA15 LYS 105 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2kpwA15 LYS 105 HE3 0.02 -0.08 -0.10 -0.04 2.99 2.79 2kpwA15 ASN 106 H -0.30 0.55 0.23 -0.55 8.53 8.47 2kpwA15 ASN 106 HA -0.70 0.29 1.00 -0.75 4.76 4.59 2kpwA15 ASN 106 HB2 -0.34 -0.09 0.13 -0.04 2.88 2.53 2kpwA15 ASN 106 HB3 -0.48 0.00 0.29 -0.04 2.79 2.56 2kpwA15 ASN 106 HD21 -1.60 0.12 0.10 -0.04 7.03 5.61 2kpwA15 ASN 106 HD22 -1.56 -0.04 0.02 -0.04 7.74 6.11 2kpwA15 SER 107 H -0.25 0.49 0.24 -0.55 8.46 8.40 2kpwA15 SER 107 HA -0.06 0.10 0.32 -0.75 4.49 4.09 2kpwA15 SER 107 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2kpwA15 SER 107 HB3 -0.03 -0.05 0.14 -0.04 3.93 3.96 2kpwA15 GLN 108 H -0.15 0.00 -0.42 -0.55 8.47 7.36 2kpwA15 GLN 108 HA -0.05 0.19 0.59 -0.75 4.36 4.33 2kpwA15 GLN 108 HB2 -0.11 -0.07 0.03 -0.04 2.15 1.96 2kpwA15 GLN 108 HB3 -0.06 0.05 0.13 -0.04 2.02 2.09 2kpwA15 GLN 108 HG2 -0.05 0.07 -0.01 -0.04 2.40 2.37 2kpwA15 GLN 108 HG3 -0.09 -0.07 0.01 -0.04 2.39 2.19 2kpwA15 GLN 108 HE21 -0.07 -0.00 0.01 -0.04 6.97 6.87 2kpwA15 GLN 108 HE22 -0.06 0.03 0.00 -0.04 7.69 7.62 2kpwA15 GLY 109 H -0.10 0.50 -0.39 -0.55 8.43 7.89 2kpwA15 GLY 109 HA2 -0.05 0.04 0.26 -0.51 4.01 3.76 2kpwA15 GLY 109 HA3 -0.04 0.14 0.48 -0.51 4.01 4.07 2kpwA15 GLU 110 H -0.09 0.00 -0.57 -0.55 8.60 7.39 2kpwA15 GLU 110 HA -0.05 0.14 0.54 -0.75 4.29 4.16 2kpwA15 GLU 110 HB2 -0.06 0.06 0.02 -0.04 2.09 2.07 2kpwA15 GLU 110 HB3 -0.06 0.07 0.03 -0.04 1.99 1.99 2kpwA15 GLU 110 HG2 -0.11 -0.10 -0.05 -0.04 2.34 2.04 2kpwA15 GLU 110 HG3 -0.14 -0.04 -0.12 -0.04 2.34 2.00 2kpwA15 GLU 111 H -0.04 0.15 0.17 -0.55 8.60 8.33 2kpwA15 GLU 111 HA -0.05 0.14 0.76 -0.75 4.29 4.38 2kpwA15 GLU 111 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 2kpwA15 GLU 111 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2kpwA15 GLU 111 HG2 0.02 -0.01 -0.37 -0.04 2.34 1.94 2kpwA15 GLU 111 HG3 0.03 0.04 -0.04 -0.04 2.34 2.33 2kpwA15 VAL 112 H -0.04 0.53 0.42 -0.55 8.24 8.60 2kpwA15 VAL 112 HA -0.01 0.09 0.75 -0.75 4.13 4.20 2kpwA15 VAL 112 HB 0.20 -0.01 0.20 -0.04 2.12 2.47 2kpwA15 VAL 112 HG13 0.18 0.03 -0.01 -0.04 0.97 1.13 2kpwA15 VAL 112 HG23 -0.32 -0.02 0.02 -0.04 0.95 0.59 2kpwA15 ALA 113 H 0.10 0.27 0.31 -0.55 8.40 8.54 2kpwA15 ALA 113 HA 0.05 0.17 0.70 -0.75 4.34 4.50 2kpwA15 ALA 113 HB3 0.07 0.03 -0.02 -0.04 1.41 1.45 2kpwA15 GLN 114 H 0.04 0.29 0.24 -0.55 8.47 8.50 2kpwA15 GLN 114 HA 0.05 0.09 0.63 -0.75 4.36 4.37 2kpwA15 GLN 114 HB2 0.03 0.14 0.16 -0.04 2.15 2.44 2kpwA15 GLN 114 HB3 0.04 -0.03 0.09 -0.04 2.02 2.07 2kpwA15 GLN 114 HG2 0.03 -0.07 -0.13 -0.04 2.40 2.19 2kpwA15 GLN 114 HG3 0.02 0.01 -0.05 -0.04 2.39 2.33 2kpwA15 GLN 114 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2kpwA15 GLN 114 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2kpwA15 ARG 115 H 0.02 0.42 0.28 -0.55 8.46 8.63 2kpwA15 ARG 115 HA 0.01 0.09 0.65 -0.75 4.34 4.34 2kpwA15 ARG 115 HB2 0.01 0.04 -0.26 -0.04 1.90 1.65 2kpwA15 ARG 115 HB3 -0.00 -0.06 -0.10 -0.04 1.80 1.60 2kpwA15 ARG 115 HG2 -0.00 0.19 0.02 -0.04 1.67 1.84 2kpwA15 ARG 115 HG3 0.01 -0.04 0.15 -0.04 1.67 1.75 2kpwA15 ARG 115 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2kpwA15 ARG 115 HD3 -0.00 -0.02 -0.17 -0.04 3.22 2.98 2kpwA15 SER 116 H -0.00 0.15 0.16 -0.55 8.46 8.22 2kpwA15 SER 116 HA -0.04 0.17 1.02 -0.75 4.49 4.89 2kpwA15 SER 116 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 2kpwA15 SER 116 HB3 -0.01 -0.06 -0.03 -0.04 3.93 3.79 2kpwA15 THR 117 H -0.03 0.34 0.11 -0.55 8.28 8.16 2kpwA15 THR 117 HA -0.02 0.04 0.69 -0.75 4.39 4.35 2kpwA15 THR 117 HB 0.01 0.02 0.03 -0.04 4.32 4.34 2kpwA15 THR 117 HG23 -0.04 0.05 0.03 -0.04 1.22 1.21 2kpwA15 VAL 118 H 0.01 0.13 0.17 -0.55 8.24 8.00 2kpwA15 VAL 118 HA 0.06 0.14 0.77 -0.75 4.13 4.35 2kpwA15 VAL 118 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 2kpwA15 VAL 118 HG13 0.06 0.03 -0.09 -0.04 0.97 0.93 2kpwA15 VAL 118 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2kpwA15 PHE 119 H 0.18 0.14 0.11 -0.55 8.34 8.21 2kpwA15 PHE 119 HA 0.00 0.08 0.47 -0.75 4.62 4.42 2kpwA15 PHE 119 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 2kpwA15 PHE 119 HB3 0.00 -0.02 0.19 -0.04 3.06 3.19 2kpwA15 PHE 119 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 2kpwA15 PHE 119 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2kpwA15 PHE 119 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 2kpwA15 LYS 120 H -0.23 0.25 0.32 -0.55 8.42 8.20 2kpwA15 LYS 120 HA -0.17 0.14 0.90 -0.75 4.32 4.43 2kpwA15 LYS 120 HB2 -0.11 0.05 0.13 -0.04 1.87 1.90 2kpwA15 LYS 120 HB3 -0.09 -0.13 0.07 -0.04 1.79 1.59 2kpwA15 LYS 120 HG2 -0.04 0.13 -0.35 -0.04 1.46 1.16 2kpwA15 LYS 120 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.37 2kpwA15 LYS 120 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 2kpwA15 LYS 120 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 2kpwA15 LYS 120 HE2 -0.04 -0.01 0.09 -0.04 2.99 2.99 2kpwA15 LYS 120 HE3 0.01 0.00 -0.31 -0.04 2.99 2.65 2kpwA15 THR 121 H -0.16 0.16 0.10 -0.55 8.28 7.83 2kpwA15 THR 121 HA -0.16 0.20 0.60 -0.75 4.39 4.27 2kpwA15 THR 121 HB -0.28 0.07 -0.08 -0.04 4.32 3.99 2kpwA15 THR 121 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.06 2kpwA15 THR 122 H -0.08 0.10 -0.05 -0.55 8.28 7.71 2kpwA15 THR 122 HA -0.03 0.17 0.31 -0.75 4.39 4.08 2kpwA15 THR 122 HB -0.02 0.05 0.06 -0.04 4.32 4.38 2kpwA15 THR 122 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16