============================================================================= 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 -13.165 -8.659 -10.826 -99.200 -91.000 HIS 4 0.900 -12.898 -16.234 -13.407 -99.200 -91.000 HIS 5 0.900 -19.505 -8.864 -9.861 -99.200 -91.000 HIS 6 0.900 -16.688 -15.387 -7.566 -99.200 -91.000 HIS 7 0.900 -24.089 -15.562 -6.708 -99.200 -91.000 HIS 8 0.900 -25.932 -13.053 -2.210 -99.200 -91.000 HIS 10 0.900 -20.985 -6.625 -2.028 -99.200 -91.000 PHE 26 1.000 10.436 -1.110 1.443 -99.200 -91.000 TRP 42 1.040 -8.840 -3.798 -1.200 -99.200 -91.000 TRP6 42 1.020 -8.665 -3.218 1.080 -99.200 -91.000 TYR 55 0.840 -1.838 0.709 -8.375 -99.200 -91.000 TYR 57 0.840 -3.781 -1.612 -4.241 -99.200 -91.000 TYR 61 0.840 -2.540 -8.232 -6.652 -99.200 -91.000 TRP 72 1.040 9.007 -3.081 -3.766 -99.200 -91.000 TRP6 72 1.020 11.167 -2.789 -2.860 -99.200 -91.000 TRP 88 1.040 1.663 3.999 -7.725 -99.200 -91.000 TRP6 88 1.020 2.356 6.068 -6.845 -99.200 -91.000 TRP 94 1.040 7.676 7.892 0.570 -99.200 -91.000 TRP6 94 1.020 7.038 6.047 -0.759 -99.200 -91.000 PHE 119 1.000 9.981 10.682 8.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA12 MET 1 HA 0.03 -0.06 0.19 -0.75 4.52 3.92 2kpwA12 MET 1 HB2 0.03 0.01 -0.01 -0.04 2.15 2.15 2kpwA12 MET 1 HB3 0.02 0.01 0.04 -0.04 2.03 2.05 2kpwA12 MET 1 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 2kpwA12 MET 1 HG3 0.02 0.03 -0.28 -0.04 2.56 2.29 2kpwA12 MET 1 HE3 0.04 0.04 -0.07 -0.04 2.10 2.08 2kpwA12 GLY 2 H 0.04 0.07 0.07 -0.55 8.43 8.06 2kpwA12 GLY 2 HA2 0.04 0.05 0.44 -0.51 4.01 4.03 2kpwA12 GLY 2 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2kpwA12 HIS 3 H 0.00 0.22 0.28 -0.55 8.41 8.36 2kpwA12 HIS 3 HA 0.04 0.16 0.80 -0.75 4.63 4.87 2kpwA12 HIS 3 HB2 0.08 -0.02 0.03 -0.04 3.26 3.31 2kpwA12 HIS 3 HB3 0.03 0.02 -0.23 -0.04 3.20 2.98 2kpwA12 HIS 3 HD2 -0.01 0.34 0.14 -0.04 6.97 7.39 2kpwA12 HIS 3 HE1 0.10 -0.01 -0.08 -0.04 7.75 7.72 2kpwA12 HIS 4 H 0.32 0.16 0.08 -0.55 8.41 8.43 2kpwA12 HIS 4 HA -0.15 0.05 0.43 -0.75 4.63 4.21 2kpwA12 HIS 4 HB2 0.03 0.00 0.20 -0.04 3.26 3.45 2kpwA12 HIS 4 HB3 -0.20 0.03 0.04 -0.04 3.20 3.03 2kpwA12 HIS 4 HD2 0.04 -0.01 0.07 -0.04 6.97 7.02 2kpwA12 HIS 4 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2kpwA12 HIS 5 H -0.21 0.24 0.36 -0.55 8.41 8.26 2kpwA12 HIS 5 HA -0.21 0.05 0.65 -0.75 4.63 4.37 2kpwA12 HIS 5 HB2 -0.41 0.04 0.12 -0.04 3.26 2.98 2kpwA12 HIS 5 HB3 -0.21 -0.04 0.19 -0.04 3.20 3.09 2kpwA12 HIS 5 HD2 0.00 -0.04 0.09 -0.04 6.97 6.98 2kpwA12 HIS 5 HE1 -0.01 -0.07 0.00 -0.04 7.75 7.63 2kpwA12 HIS 6 H -0.14 0.13 0.20 -0.55 8.41 8.05 2kpwA12 HIS 6 HA -0.15 0.19 0.80 -0.75 4.63 4.71 2kpwA12 HIS 6 HB2 -0.16 -0.02 0.03 -0.04 3.26 3.07 2kpwA12 HIS 6 HB3 -0.22 -0.02 0.12 -0.04 3.20 3.04 2kpwA12 HIS 6 HD2 0.02 0.01 0.06 -0.04 6.97 7.01 2kpwA12 HIS 6 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 2kpwA12 HIS 7 H -0.29 0.18 0.16 -0.55 8.41 7.92 2kpwA12 HIS 7 HA -0.23 0.20 0.98 -0.75 4.63 4.82 2kpwA12 HIS 7 HB2 -0.33 0.00 0.04 -0.04 3.26 2.94 2kpwA12 HIS 7 HB3 -0.17 0.06 0.01 -0.04 3.20 3.06 2kpwA12 HIS 7 HD2 0.02 0.01 -0.11 -0.04 6.97 6.85 2kpwA12 HIS 7 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 2kpwA12 HIS 8 H -0.09 0.19 0.12 -0.55 8.41 8.08 2kpwA12 HIS 8 HA 0.15 0.04 0.27 -0.75 4.63 4.34 2kpwA12 HIS 8 HB2 -0.02 0.27 0.28 -0.04 3.26 3.75 2kpwA12 HIS 8 HB3 0.05 -0.02 0.21 -0.04 3.20 3.40 2kpwA12 HIS 8 HD2 0.10 0.01 0.03 -0.04 6.97 7.06 2kpwA12 HIS 8 HE1 0.11 0.00 -0.04 -0.04 7.75 7.79 2kpwA12 SER 9 H -0.17 0.05 -0.59 -0.55 8.46 7.21 2kpwA12 SER 9 HA -0.07 0.10 0.42 -0.75 4.49 4.18 2kpwA12 SER 9 HB2 -0.04 0.02 -0.02 -0.04 3.95 3.87 2kpwA12 SER 9 HB3 -0.06 -0.02 -0.12 -0.04 3.93 3.69 2kpwA12 HIS 10 H 0.03 0.35 0.16 -0.55 8.41 8.41 2kpwA12 HIS 10 HA 0.03 0.14 0.76 -0.75 4.63 4.80 2kpwA12 HIS 10 HB2 0.03 0.01 -0.02 -0.04 3.26 3.24 2kpwA12 HIS 10 HB3 0.01 0.00 -0.08 -0.04 3.20 3.09 2kpwA12 HIS 10 HD2 0.08 -0.02 -0.30 -0.04 6.97 6.68 2kpwA12 HIS 10 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 2kpwA12 MET 11 H 0.06 0.28 0.10 -0.55 8.47 8.37 2kpwA12 MET 11 HA 0.05 0.15 0.80 -0.75 4.52 4.77 2kpwA12 MET 11 HB2 0.09 0.05 -0.05 -0.04 2.15 2.20 2kpwA12 MET 11 HB3 0.09 -0.09 -0.08 -0.04 2.03 1.90 2kpwA12 MET 11 HG2 0.05 -0.04 -0.42 -0.04 2.63 2.18 2kpwA12 MET 11 HG3 0.07 -0.02 -0.13 -0.04 2.56 2.44 2kpwA12 MET 11 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 2kpwA12 THR 12 H 0.03 0.11 0.05 -0.55 8.28 7.92 2kpwA12 THR 12 HA -0.06 0.12 0.40 -0.75 4.39 4.09 2kpwA12 THR 12 HB -0.02 0.07 0.02 -0.04 4.32 4.35 2kpwA12 THR 12 HG23 -0.01 0.01 0.00 -0.04 1.22 1.19 2kpwA12 GLY 13 H 0.06 0.11 -0.04 -0.55 8.43 8.02 2kpwA12 GLY 13 HA2 0.29 0.10 0.52 -0.51 4.01 4.40 2kpwA12 GLY 13 HA3 0.16 0.09 0.23 -0.51 4.01 3.98 2kpwA12 ASN 14 H 0.55 0.15 0.02 -0.55 8.53 8.70 2kpwA12 ASN 14 HA 0.10 0.25 0.88 -0.75 4.76 5.23 2kpwA12 ASN 14 HB2 0.05 -0.18 0.11 -0.04 2.88 2.81 2kpwA12 ASN 14 HB3 0.11 0.03 0.01 -0.04 2.79 2.90 2kpwA12 ASN 14 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2kpwA12 ASN 14 HD22 0.06 0.06 0.02 -0.04 7.74 7.84 2kpwA12 VAL 15 H -0.09 0.06 0.07 -0.55 8.24 7.73 2kpwA12 VAL 15 HA -0.22 0.14 0.57 -0.75 4.13 3.87 2kpwA12 VAL 15 HB -1.48 0.01 0.13 -0.04 2.12 0.73 2kpwA12 VAL 15 HG13 -0.45 0.00 -0.26 -0.04 0.97 0.22 2kpwA12 VAL 15 HG23 -0.34 -0.01 0.02 -0.04 0.95 0.58 2kpwA12 CYS 16 H -0.11 0.59 0.25 -0.55 8.50 8.69 2kpwA12 CYS 16 HA -0.06 0.12 0.83 -0.75 4.58 4.72 2kpwA12 CYS 16 HB2 0.03 -0.00 -0.20 -0.04 2.97 2.76 2kpwA12 CYS 16 HB3 -0.01 0.08 -0.00 -0.04 2.97 3.00 2kpwA12 ILE 17 H -0.04 0.11 0.05 -0.55 8.25 7.82 2kpwA12 ILE 17 HA -0.06 -0.05 0.35 -0.75 4.18 3.66 2kpwA12 ILE 17 HB -0.04 0.02 -0.03 -0.04 1.89 1.79 2kpwA12 ILE 17 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.22 2kpwA12 ILE 17 HG13 -0.04 -0.03 -0.03 -0.04 1.21 1.06 2kpwA12 ILE 17 HG23 -0.06 0.01 -0.41 -0.04 0.93 0.42 2kpwA12 ILE 17 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 2kpwA12 GLU 18 H -0.04 0.48 0.45 -0.55 8.60 8.94 2kpwA12 GLU 18 HA -0.03 0.15 0.78 -0.75 4.29 4.44 2kpwA12 GLU 18 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 2kpwA12 GLU 18 HB3 -0.02 -0.03 0.17 -0.04 1.99 2.08 2kpwA12 GLU 18 HG2 -0.02 -0.00 -0.16 -0.04 2.34 2.12 2kpwA12 GLU 18 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2kpwA12 GLU 19 H -0.03 0.34 0.22 -0.55 8.60 8.59 2kpwA12 GLU 19 HA -0.05 0.15 0.67 -0.75 4.29 4.30 2kpwA12 GLU 19 HB2 -0.02 0.11 -0.13 -0.04 2.09 2.00 2kpwA12 GLU 19 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 2kpwA12 GLU 19 HG2 -0.07 0.09 -0.23 -0.04 2.34 2.08 2kpwA12 GLU 19 HG3 -0.05 0.01 0.10 -0.04 2.34 2.36 2kpwA12 ILE 20 H -0.08 0.22 0.11 -0.55 8.25 7.95 2kpwA12 ILE 20 HA -0.09 0.04 0.98 -0.75 4.18 4.35 2kpwA12 ILE 20 HB -0.10 -0.02 -0.08 -0.04 1.89 1.65 2kpwA12 ILE 20 HG12 -0.10 -0.04 -0.11 -0.04 1.49 1.19 2kpwA12 ILE 20 HG13 -0.09 -0.01 -0.18 -0.04 1.21 0.90 2kpwA12 ILE 20 HG23 0.00 0.05 0.02 -0.04 0.93 0.95 2kpwA12 ILE 20 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 2kpwA12 ASP 21 H -0.29 0.61 0.37 -0.55 8.40 8.55 2kpwA12 ASP 21 HA -0.50 0.07 0.48 -0.75 4.63 3.92 2kpwA12 ASP 21 HB2 -2.44 0.13 0.18 -0.04 2.71 0.54 2kpwA12 ASP 21 HB3 -0.73 -0.16 0.37 -0.04 2.70 2.14 2kpwA12 VAL 22 H -0.23 0.18 0.25 -0.55 8.24 7.89 2kpwA12 VAL 22 HA -0.25 0.12 0.44 -0.75 4.13 3.69 2kpwA12 VAL 22 HB -0.15 0.11 0.14 -0.04 2.12 2.18 2kpwA12 VAL 22 HG13 -0.07 0.01 0.04 -0.04 0.97 0.90 2kpwA12 VAL 22 HG23 -0.10 -0.02 0.02 -0.04 0.95 0.81 2kpwA12 ASP 23 H -0.22 -0.05 -0.07 -0.55 8.40 7.51 2kpwA12 ASP 23 HA -0.09 0.19 0.63 -0.75 4.63 4.61 2kpwA12 ASP 23 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 2kpwA12 ASP 23 HB3 -0.17 -0.12 0.04 -0.04 2.70 2.41 2kpwA12 GLY 24 H -0.45 -0.17 -0.22 -0.55 8.43 7.05 2kpwA12 GLY 24 HA2 -1.43 0.06 0.25 -0.51 4.01 2.38 2kpwA12 GLY 24 HA3 -1.04 0.58 0.75 -0.51 4.01 3.79 2kpwA12 LYS 25 H -0.71 -0.09 0.16 -0.55 8.42 7.22 2kpwA12 LYS 25 HA -0.49 0.18 0.91 -0.75 4.32 4.17 2kpwA12 LYS 25 HB2 -0.05 -0.06 -0.02 -0.04 1.87 1.70 2kpwA12 LYS 25 HB3 0.21 0.06 0.05 -0.04 1.79 2.06 2kpwA12 LYS 25 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.29 2kpwA12 LYS 25 HG3 -0.23 0.05 -0.45 -0.04 1.46 0.78 2kpwA12 LYS 25 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 2kpwA12 LYS 25 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.48 2kpwA12 LYS 25 HE2 0.22 0.10 0.01 -0.04 2.99 3.28 2kpwA12 LYS 25 HE3 0.11 0.04 0.01 -0.04 2.99 3.11 2kpwA12 PHE 26 H -0.58 0.01 0.23 -0.55 8.34 7.45 2kpwA12 PHE 26 HA -0.08 0.31 0.62 -0.75 4.62 4.72 2kpwA12 PHE 26 HB2 -1.16 -0.01 -0.13 -0.04 3.15 1.81 2kpwA12 PHE 26 HB3 -1.46 0.15 -0.13 -0.04 3.06 1.57 2kpwA12 PHE 26 HD2 -0.56 0.02 -0.30 -0.04 7.28 6.40 2kpwA12 PHE 26 HE2 -0.20 0.06 -0.07 -0.04 7.38 7.13 2kpwA12 PHE 26 HZ -0.15 0.05 -0.04 -0.04 7.32 7.14 2kpwA12 ILE 27 H 0.02 0.59 0.15 -0.55 8.25 8.47 2kpwA12 ILE 27 HA -0.03 0.05 0.94 -0.75 4.18 4.38 2kpwA12 ILE 27 HB -0.03 -0.00 0.18 -0.04 1.89 1.99 2kpwA12 ILE 27 HG12 -0.05 -0.00 -0.07 -0.04 1.49 1.33 2kpwA12 ILE 27 HG13 0.16 -0.03 -0.40 -0.04 1.21 0.90 2kpwA12 ILE 27 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 2kpwA12 ILE 27 HD13 -0.39 0.01 -0.10 -0.04 0.88 0.37 2kpwA12 ARG 28 H 0.02 0.54 0.23 -0.55 8.46 8.69 2kpwA12 ARG 28 HA -0.02 0.13 0.80 -0.75 4.34 4.50 2kpwA12 ARG 28 HB2 0.05 -0.05 0.00 -0.04 1.90 1.86 2kpwA12 ARG 28 HB3 0.02 -0.00 0.21 -0.04 1.80 1.99 2kpwA12 ARG 28 HG2 -0.02 0.01 -0.28 -0.04 1.67 1.34 2kpwA12 ARG 28 HG3 -0.02 0.02 -0.24 -0.04 1.67 1.39 2kpwA12 ARG 28 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 2kpwA12 ARG 28 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2kpwA12 LEU 29 H -0.04 0.72 0.38 -0.55 8.37 8.89 2kpwA12 LEU 29 HA -0.07 -0.06 0.79 -0.75 4.35 4.25 2kpwA12 LEU 29 HB2 -0.11 0.07 0.08 -0.04 1.64 1.64 2kpwA12 LEU 29 HB3 -0.18 0.02 -0.27 -0.04 1.64 1.17 2kpwA12 LEU 29 HG -0.09 -0.07 -0.22 -0.04 1.64 1.22 2kpwA12 LEU 29 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.67 2kpwA12 LEU 29 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.53 2kpwA12 LYS 30 H -0.08 0.77 0.22 -0.55 8.42 8.77 2kpwA12 LYS 30 HA -0.06 0.23 0.97 -0.75 4.32 4.71 2kpwA12 LYS 30 HB2 -0.04 -0.10 -0.12 -0.04 1.87 1.57 2kpwA12 LYS 30 HB3 -0.04 0.03 0.04 -0.04 1.79 1.78 2kpwA12 LYS 30 HG2 -0.03 0.12 -0.30 -0.04 1.46 1.21 2kpwA12 LYS 30 HG3 -0.03 0.07 -0.12 -0.04 1.46 1.34 2kpwA12 LYS 30 HD2 -0.02 -0.08 -0.05 -0.04 1.69 1.50 2kpwA12 LYS 30 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.52 2kpwA12 LYS 30 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2kpwA12 LYS 30 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2kpwA12 ASN 31 H -0.07 0.70 0.06 -0.55 8.53 8.67 2kpwA12 ASN 31 HA -0.10 -0.04 0.54 -0.75 4.76 4.41 2kpwA12 ASN 31 HB2 -0.09 -0.02 0.09 -0.04 2.88 2.82 2kpwA12 ASN 31 HB3 -0.04 0.01 0.13 -0.04 2.79 2.85 2kpwA12 ASN 31 HD21 -0.02 0.39 -0.21 -0.04 7.03 7.16 2kpwA12 ASN 31 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2kpwA12 THR 32 H -0.03 0.47 0.24 -0.55 8.28 8.41 2kpwA12 THR 32 HA -0.01 0.15 0.63 -0.75 4.39 4.41 2kpwA12 THR 32 HB 0.01 -0.05 0.14 -0.04 4.32 4.37 2kpwA12 THR 32 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 2kpwA12 SER 33 H 0.00 -0.02 -0.05 -0.55 8.46 7.84 2kpwA12 SER 33 HA 0.02 0.07 0.46 -0.75 4.49 4.29 2kpwA12 SER 33 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 2kpwA12 SER 33 HB3 0.04 -0.05 0.10 -0.04 3.93 3.97 2kpwA12 GLU 34 H 0.01 0.16 0.16 -0.55 8.60 8.38 2kpwA12 GLU 34 HA 0.00 0.12 0.48 -0.75 4.29 4.14 2kpwA12 GLU 34 HB2 0.00 -0.02 0.12 -0.04 2.09 2.16 2kpwA12 GLU 34 HB3 0.00 0.01 0.20 -0.04 1.99 2.15 2kpwA12 GLU 34 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2kpwA12 GLU 34 HG3 0.00 0.02 0.10 -0.04 2.34 2.43 2kpwA12 GLN 35 H 0.00 0.20 -1.00 -0.55 8.47 7.13 2kpwA12 GLN 35 HA -0.00 0.12 0.69 -0.75 4.36 4.41 2kpwA12 GLN 35 HB2 -0.00 0.06 -0.25 -0.04 2.15 1.92 2kpwA12 GLN 35 HB3 0.00 -0.05 -0.15 -0.04 2.02 1.78 2kpwA12 GLN 35 HG2 -0.01 0.13 -0.30 -0.04 2.40 2.18 2kpwA12 GLN 35 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 2kpwA12 GLN 35 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.83 2kpwA12 GLN 35 HE22 -0.01 0.01 -0.18 -0.04 7.69 7.47 2kpwA12 ASP 36 H -0.00 0.13 0.06 -0.55 8.40 8.04 2kpwA12 ASP 36 HA 0.01 0.21 0.41 -0.75 4.63 4.51 2kpwA12 ASP 36 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 2kpwA12 ASP 36 HB3 0.01 0.03 -0.14 -0.04 2.70 2.55 2kpwA12 GLN 37 H 0.02 0.65 0.35 -0.55 8.47 8.94 2kpwA12 GLN 37 HA 0.02 0.21 0.74 -0.75 4.36 4.58 2kpwA12 GLN 37 HB2 0.04 -0.04 0.16 -0.04 2.15 2.26 2kpwA12 GLN 37 HB3 0.07 0.01 -0.08 -0.04 2.02 1.98 2kpwA12 GLN 37 HG2 0.02 0.29 -0.06 -0.04 2.40 2.62 2kpwA12 GLN 37 HG3 0.06 -0.11 -0.04 -0.04 2.39 2.26 2kpwA12 GLN 37 HE21 0.06 -0.05 -0.11 -0.04 6.97 6.83 2kpwA12 GLN 37 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 2kpwA12 PRO 38 HA 0.03 0.14 0.48 -0.51 4.44 4.57 2kpwA12 PRO 38 HB2 0.08 0.03 0.24 -0.04 2.28 2.58 2kpwA12 PRO 38 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 2kpwA12 PRO 38 HG2 0.09 -0.01 -0.01 -0.04 2.03 2.06 2kpwA12 PRO 38 HG3 0.06 0.07 0.05 -0.04 2.03 2.18 2kpwA12 PRO 38 HD2 0.04 0.07 0.07 -0.04 3.68 3.81 2kpwA12 PRO 38 HD3 0.01 0.24 0.16 -0.04 3.65 4.02 2kpwA12 MET 39 H 0.05 0.42 -0.52 -0.55 8.47 7.87 2kpwA12 MET 39 HA 0.02 -0.01 0.32 -0.75 4.52 4.10 2kpwA12 MET 39 HB2 -0.09 0.10 -0.02 -0.04 2.15 2.10 2kpwA12 MET 39 HB3 -0.04 0.12 0.22 -0.04 2.03 2.29 2kpwA12 MET 39 HG2 0.04 0.14 -0.06 -0.04 2.63 2.71 2kpwA12 MET 39 HG3 0.24 -0.13 -0.24 -0.04 2.56 2.39 2kpwA12 MET 39 HE3 -0.72 -0.00 -0.00 -0.04 2.10 1.34 2kpwA12 GLY 40 H 0.07 0.66 0.25 -0.55 8.43 8.86 2kpwA12 GLY 40 HA2 0.11 0.05 0.24 -0.51 4.01 3.90 2kpwA12 GLY 40 HA3 0.18 0.11 0.58 -0.51 4.01 4.37 2kpwA12 GLY 41 H 0.18 -0.00 -0.25 -0.55 8.43 7.81 2kpwA12 GLY 41 HA2 0.11 0.01 0.25 -0.51 4.01 3.87 2kpwA12 GLY 41 HA3 0.03 0.15 0.48 -0.51 4.01 4.16 2kpwA12 TRP 42 H 0.39 0.04 0.07 -0.55 7.97 7.92 2kpwA12 TRP 42 HA -0.00 0.22 0.88 -0.75 4.62 4.96 2kpwA12 TRP 42 HB2 -0.39 -0.10 0.00 -0.04 3.23 2.70 2kpwA12 TRP 42 HB3 -0.15 0.05 0.11 -0.04 3.23 3.20 2kpwA12 TRP 42 HD1 -0.07 -0.26 -0.65 -0.04 7.22 6.20 2kpwA12 TRP 42 HE1 -0.04 0.33 -0.03 -0.04 10.20 10.42 2kpwA12 TRP 42 HE3 -0.10 0.00 -0.04 -0.04 7.59 7.41 2kpwA12 TRP 42 HZ2 -0.03 -0.26 0.01 -0.04 7.44 7.12 2kpwA12 TRP 42 HZ3 -0.05 -0.02 -0.05 -0.04 7.13 6.97 2kpwA12 TRP 42 HH2 -0.04 -0.16 -0.07 -0.04 7.19 6.88 2kpwA12 GLU 43 H 0.29 0.64 0.25 -0.55 8.60 9.25 2kpwA12 GLU 43 HA 0.27 0.25 0.85 -0.75 4.29 4.91 2kpwA12 GLU 43 HB2 0.08 0.06 -0.25 -0.04 2.09 1.95 2kpwA12 GLU 43 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.99 2kpwA12 GLU 43 HG2 0.08 -0.05 -0.38 -0.04 2.34 1.94 2kpwA12 GLU 43 HG3 0.06 -0.04 -0.28 -0.04 2.34 2.04 2kpwA12 MET 44 H 0.24 0.73 0.32 -0.55 8.47 9.22 2kpwA12 MET 44 HA 0.14 0.31 1.01 -0.75 4.52 5.23 2kpwA12 MET 44 HB2 0.40 -0.02 0.05 -0.04 2.15 2.53 2kpwA12 MET 44 HB3 0.03 -0.02 0.20 -0.04 2.03 2.20 2kpwA12 MET 44 HG2 -0.22 -0.02 -0.34 -0.04 2.63 2.01 2kpwA12 MET 44 HG3 -0.05 0.03 -0.09 -0.04 2.56 2.42 2kpwA12 MET 44 HE3 -0.77 0.00 -0.06 -0.04 2.10 1.24 2kpwA12 ILE 45 H 0.01 0.79 0.34 -0.55 8.25 8.84 2kpwA12 ILE 45 HA -0.01 0.21 0.96 -0.75 4.18 4.58 2kpwA12 ILE 45 HB -0.01 -0.04 0.20 -0.04 1.89 2.00 2kpwA12 ILE 45 HG12 0.02 0.03 -0.10 -0.04 1.49 1.40 2kpwA12 ILE 45 HG13 0.03 -0.04 -0.20 -0.04 1.21 0.96 2kpwA12 ILE 45 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 2kpwA12 ILE 45 HD13 0.04 -0.03 -0.23 -0.04 0.88 0.62 2kpwA12 ARG 46 H -0.13 0.74 0.29 -0.55 8.46 8.82 2kpwA12 ARG 46 HA -0.23 0.04 0.62 -0.75 4.34 4.01 2kpwA12 ARG 46 HB2 -0.51 -0.02 -0.00 -0.04 1.90 1.32 2kpwA12 ARG 46 HB3 -0.20 0.09 0.18 -0.04 1.80 1.83 2kpwA12 ARG 46 HG2 -0.11 -0.05 -0.30 -0.04 1.67 1.17 2kpwA12 ARG 46 HG3 -0.42 -0.01 -0.17 -0.04 1.67 1.03 2kpwA12 ARG 46 HD2 -0.38 -0.01 -0.12 -0.04 3.22 2.67 2kpwA12 ARG 46 HD3 0.15 0.01 -0.09 -0.04 3.22 3.25 2kpwA12 LYS 47 H -0.13 0.45 0.24 -0.55 8.42 8.43 2kpwA12 LYS 47 HA -0.03 0.17 0.99 -0.75 4.32 4.70 2kpwA12 LYS 47 HB2 -0.05 0.14 0.14 -0.04 1.87 2.06 2kpwA12 LYS 47 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 2kpwA12 LYS 47 HG2 -0.01 -0.05 -0.21 -0.04 1.46 1.14 2kpwA12 LYS 47 HG3 -0.04 0.07 -0.17 -0.04 1.46 1.28 2kpwA12 LYS 47 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2kpwA12 LYS 47 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.50 2kpwA12 LYS 47 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2kpwA12 LYS 47 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2kpwA12 ILE 48 H -0.01 0.23 0.16 -0.55 8.25 8.08 2kpwA12 ILE 48 HA -0.02 0.13 0.60 -0.75 4.18 4.13 2kpwA12 ILE 48 HB -0.10 0.04 -0.15 -0.04 1.89 1.64 2kpwA12 ILE 48 HG12 0.06 -0.03 -0.30 -0.04 1.49 1.18 2kpwA12 ILE 48 HG13 0.03 0.12 -0.31 -0.04 1.21 1.01 2kpwA12 ILE 48 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2kpwA12 ILE 48 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 2kpwA12 GLY 49 H 0.02 0.10 0.16 -0.55 8.43 8.17 2kpwA12 GLY 49 HA2 0.03 0.25 0.81 -0.51 4.01 4.59 2kpwA12 GLY 49 HA3 0.04 -0.03 0.43 -0.51 4.01 3.94 2kpwA12 ASP 50 H 0.03 0.14 0.15 -0.55 8.40 8.17 2kpwA12 ASP 50 HA 0.02 0.15 0.46 -0.75 4.63 4.51 2kpwA12 ASP 50 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 2kpwA12 ASP 50 HB3 0.02 0.03 0.19 -0.04 2.70 2.89 2kpwA12 THR 51 H 0.03 0.03 -0.67 -0.55 8.28 7.12 2kpwA12 THR 51 HA 0.02 0.18 0.73 -0.75 4.39 4.56 2kpwA12 THR 51 HB 0.03 0.05 -0.19 -0.04 4.32 4.17 2kpwA12 THR 51 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.05 2kpwA12 SER 52 H 0.04 0.19 0.17 -0.55 8.46 8.31 2kpwA12 SER 52 HA 0.03 0.30 0.99 -0.75 4.49 5.05 2kpwA12 SER 52 HB2 0.02 -0.00 -0.07 -0.04 3.95 3.85 2kpwA12 SER 52 HB3 0.01 0.00 -0.14 -0.04 3.93 3.76 2kpwA12 VAL 53 H 0.05 0.45 0.17 -0.55 8.24 8.36 2kpwA12 VAL 53 HA 0.13 0.08 0.66 -0.75 4.13 4.25 2kpwA12 VAL 53 HB 0.18 0.07 -0.11 -0.04 2.12 2.23 2kpwA12 VAL 53 HG13 0.34 0.00 -0.01 -0.04 0.97 1.26 2kpwA12 VAL 53 HG23 0.38 0.03 -0.07 -0.04 0.95 1.25 2kpwA12 SER 54 H 0.16 0.15 0.16 -0.55 8.46 8.37 2kpwA12 SER 54 HA 0.07 0.28 0.96 -0.75 4.49 5.05 2kpwA12 SER 54 HB2 0.09 0.00 0.01 -0.04 3.95 4.02 2kpwA12 SER 54 HB3 0.08 -0.01 -0.07 -0.04 3.93 3.88 2kpwA12 TYR 55 H 0.11 0.42 0.22 -0.55 8.29 8.48 2kpwA12 TYR 55 HA 0.16 0.11 0.62 -0.75 4.56 4.69 2kpwA12 TYR 55 HB2 0.26 0.07 -0.02 -0.04 3.06 3.33 2kpwA12 TYR 55 HB3 -0.30 -0.04 0.14 -0.04 2.98 2.74 2kpwA12 TYR 55 HD2 -0.28 -0.03 -0.04 -0.04 7.15 6.76 2kpwA12 TYR 55 HE2 -0.25 -0.04 -0.09 -0.04 6.85 6.43 2kpwA12 LYS 56 H -0.26 0.18 0.09 -0.55 8.42 7.88 2kpwA12 LYS 56 HA -0.05 0.18 0.95 -0.75 4.32 4.65 2kpwA12 LYS 56 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.77 2kpwA12 LYS 56 HB3 -0.12 0.00 0.15 -0.04 1.79 1.78 2kpwA12 LYS 56 HG2 -0.03 0.12 -0.05 -0.04 1.46 1.47 2kpwA12 LYS 56 HG3 0.02 0.08 0.03 -0.04 1.46 1.55 2kpwA12 LYS 56 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2kpwA12 LYS 56 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 2kpwA12 LYS 56 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 2kpwA12 LYS 56 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.82 2kpwA12 TYR 57 H 0.23 0.60 0.27 -0.55 8.29 8.84 2kpwA12 TYR 57 HA -0.11 0.05 0.30 -0.75 4.56 4.05 2kpwA12 TYR 57 HB2 0.15 -0.21 0.12 -0.04 3.06 3.08 2kpwA12 TYR 57 HB3 0.16 -0.01 0.14 -0.04 2.98 3.24 2kpwA12 TYR 57 HD2 0.24 0.06 -0.22 -0.04 7.15 7.19 2kpwA12 TYR 57 HE2 0.12 -0.02 -0.10 -0.04 6.85 6.81 2kpwA12 THR 58 H 0.24 0.11 0.18 -0.55 8.28 8.26 2kpwA12 THR 58 HA -0.05 0.32 0.90 -0.75 4.39 4.80 2kpwA12 THR 58 HB 0.02 0.16 -0.02 -0.04 4.32 4.45 2kpwA12 THR 58 HG23 0.16 -0.00 -0.01 -0.04 1.22 1.32 2kpwA12 SER 59 H -0.15 0.25 0.11 -0.55 8.46 8.13 2kpwA12 SER 59 HA -0.26 0.21 0.72 -0.75 4.49 4.42 2kpwA12 SER 59 HB2 -0.31 -0.02 0.02 -0.04 3.95 3.59 2kpwA12 SER 59 HB3 -0.14 0.03 0.02 -0.04 3.93 3.80 2kpwA12 ARG 60 H -0.22 -0.01 -0.19 -0.55 8.46 7.49 2kpwA12 ARG 60 HA -0.01 0.11 0.38 -0.75 4.34 4.07 2kpwA12 ARG 60 HB2 0.06 0.06 0.01 -0.04 1.90 1.99 2kpwA12 ARG 60 HB3 0.02 0.00 0.06 -0.04 1.80 1.84 2kpwA12 ARG 60 HG2 -0.03 -0.11 -0.03 -0.04 1.67 1.46 2kpwA12 ARG 60 HG3 0.20 0.05 -0.15 -0.04 1.67 1.73 2kpwA12 ARG 60 HD2 0.10 0.01 -0.03 -0.04 3.22 3.26 2kpwA12 ARG 60 HD3 0.22 -0.03 -0.07 -0.04 3.22 3.30 2kpwA12 TYR 61 H -0.62 0.01 -0.28 -0.55 8.29 6.85 2kpwA12 TYR 61 HA 0.03 0.19 0.75 -0.75 4.56 4.79 2kpwA12 TYR 61 HB2 0.03 0.06 -0.10 -0.04 3.06 3.00 2kpwA12 TYR 61 HB3 0.05 0.05 -0.09 -0.04 2.98 2.94 2kpwA12 TYR 61 HD2 0.05 0.01 -0.26 -0.04 7.15 6.90 2kpwA12 TYR 61 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.80 2kpwA12 VAL 62 H 0.14 0.17 0.09 -0.55 8.24 8.09 2kpwA12 VAL 62 HA 0.07 0.16 0.79 -0.75 4.13 4.39 2kpwA12 VAL 62 HB 0.05 -0.03 0.04 -0.04 2.12 2.13 2kpwA12 VAL 62 HG13 0.03 -0.01 -0.45 -0.04 0.97 0.50 2kpwA12 VAL 62 HG23 0.03 0.03 -0.14 -0.04 0.95 0.82 2kpwA12 LEU 63 H 0.07 0.58 0.26 -0.55 8.37 8.74 2kpwA12 LEU 63 HA 0.04 0.06 0.65 -0.75 4.35 4.34 2kpwA12 LEU 63 HB2 0.01 0.04 0.34 -0.04 1.64 1.99 2kpwA12 LEU 63 HB3 -0.03 0.01 0.13 -0.04 1.64 1.71 2kpwA12 LEU 63 HG -0.11 -0.05 0.04 -0.04 1.64 1.48 2kpwA12 LEU 63 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.79 2kpwA12 LEU 63 HD23 0.20 -0.05 -0.06 -0.04 0.89 0.94 2kpwA12 LYS 64 H 0.02 0.24 0.17 -0.55 8.42 8.29 2kpwA12 LYS 64 HA 0.01 0.01 0.34 -0.75 4.32 3.92 2kpwA12 LYS 64 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.82 2kpwA12 LYS 64 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 2kpwA12 LYS 64 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2kpwA12 LYS 64 HG3 0.02 0.15 0.05 -0.04 1.46 1.63 2kpwA12 LYS 64 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2kpwA12 LYS 64 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2kpwA12 LYS 64 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 2kpwA12 LYS 64 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2kpwA12 ALA 65 H 0.00 0.08 -0.02 -0.55 8.40 7.91 2kpwA12 ALA 65 HA -0.00 0.31 0.37 -0.75 4.34 4.26 2kpwA12 ALA 65 HB3 -0.00 -0.00 -0.05 -0.04 1.41 1.32 2kpwA12 GLY 66 H -0.01 0.29 0.15 -0.55 8.43 8.31 2kpwA12 GLY 66 HA2 -0.02 0.26 0.33 -0.51 4.01 4.08 2kpwA12 GLY 66 HA3 -0.01 0.06 0.54 -0.51 4.01 4.08 2kpwA12 GLN 67 H -0.02 0.50 -0.38 -0.55 8.47 8.03 2kpwA12 GLN 67 HA -0.02 0.00 0.21 -0.75 4.36 3.81 2kpwA12 GLN 67 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.05 2kpwA12 GLN 67 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2kpwA12 GLN 67 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2kpwA12 GLN 67 HG3 -0.04 -0.01 -0.42 -0.04 2.39 1.88 2kpwA12 GLN 67 HE21 -0.00 0.02 0.00 -0.04 6.97 6.94 2kpwA12 GLN 67 HE22 0.01 -0.03 0.05 -0.04 7.69 7.67 2kpwA12 THR 68 H -0.02 0.13 0.20 -0.55 8.28 8.04 2kpwA12 THR 68 HA -0.05 0.31 1.08 -0.75 4.39 4.98 2kpwA12 THR 68 HB -0.02 -0.04 -0.04 -0.04 4.32 4.18 2kpwA12 THR 68 HG23 -0.02 0.04 0.00 -0.04 1.22 1.20 2kpwA12 VAL 69 H -0.07 0.55 0.24 -0.55 8.24 8.42 2kpwA12 VAL 69 HA -0.04 0.19 0.97 -0.75 4.13 4.50 2kpwA12 VAL 69 HB -0.12 0.03 0.00 -0.04 2.12 1.99 2kpwA12 VAL 69 HG13 -0.14 0.00 -0.16 -0.04 0.97 0.64 2kpwA12 VAL 69 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.79 2kpwA12 THR 70 H 0.04 0.27 0.21 -0.55 8.28 8.25 2kpwA12 THR 70 HA -0.02 0.24 0.97 -0.75 4.39 4.83 2kpwA12 THR 70 HB 0.18 -0.04 0.13 -0.04 4.32 4.55 2kpwA12 THR 70 HG23 -0.63 -0.02 -0.34 -0.04 1.22 0.18 2kpwA12 ILE 71 H 0.01 0.74 0.39 -0.55 8.25 8.83 2kpwA12 ILE 71 HA 0.14 0.17 0.93 -0.75 4.18 4.66 2kpwA12 ILE 71 HB -0.01 -0.07 0.26 -0.04 1.89 2.03 2kpwA12 ILE 71 HG12 0.06 0.06 0.08 -0.04 1.49 1.65 2kpwA12 ILE 71 HG13 0.11 -0.01 0.01 -0.04 1.21 1.28 2kpwA12 ILE 71 HG23 -0.10 0.02 -0.04 -0.04 0.93 0.76 2kpwA12 ILE 71 HD13 0.16 -0.01 -0.10 -0.04 0.88 0.89 2kpwA12 TRP 72 H 0.46 0.51 0.24 -0.55 7.97 8.64 2kpwA12 TRP 72 HA 0.25 0.08 0.86 -0.75 4.62 5.06 2kpwA12 TRP 72 HB2 0.07 -0.04 -0.03 -0.04 3.23 3.18 2kpwA12 TRP 72 HB3 0.09 0.07 0.15 -0.04 3.23 3.49 2kpwA12 TRP 72 HD1 0.01 0.13 -0.09 -0.04 7.22 7.22 2kpwA12 TRP 72 HE1 -0.13 -0.02 -0.02 -0.04 10.20 9.99 2kpwA12 TRP 72 HE3 0.08 0.09 0.07 -0.04 7.59 7.79 2kpwA12 TRP 72 HZ2 -0.36 -0.00 -0.05 -0.04 7.44 6.99 2kpwA12 TRP 72 HZ3 0.02 0.07 0.01 -0.04 7.13 7.18 2kpwA12 TRP 72 HH2 -0.30 0.01 -0.03 -0.04 7.19 6.81 2kpwA12 ALA 73 H 0.38 0.58 0.22 -0.55 8.40 9.03 2kpwA12 ALA 73 HA 0.52 0.27 0.67 -0.75 4.34 5.05 2kpwA12 ALA 73 HB3 0.26 0.00 -0.03 -0.04 1.41 1.60 2kpwA12 ALA 74 H 0.14 0.51 0.16 -0.55 8.40 8.66 2kpwA12 ALA 74 HA 0.02 0.05 0.19 -0.75 4.34 3.84 2kpwA12 ALA 74 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 2kpwA12 ASN 75 H 0.09 0.02 -0.55 -0.55 8.53 7.54 2kpwA12 ASN 75 HA 0.03 0.20 0.66 -0.75 4.76 4.90 2kpwA12 ASN 75 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 2kpwA12 ASN 75 HB3 0.02 0.05 0.12 -0.04 2.79 2.95 2kpwA12 ASN 75 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 2kpwA12 ASN 75 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 2kpwA12 ALA 76 H 0.10 0.38 -0.56 -0.55 8.40 7.78 2kpwA12 ALA 76 HA 0.44 0.00 0.34 -0.75 4.34 4.37 2kpwA12 ALA 76 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 2kpwA12 GLY 77 H -0.08 0.18 -0.16 -0.55 8.43 7.83 2kpwA12 GLY 77 HA2 -0.08 0.02 0.28 -0.51 4.01 3.72 2kpwA12 GLY 77 HA3 -0.13 0.20 0.82 -0.51 4.01 4.39 2kpwA12 VAL 78 H -0.45 0.04 -0.31 -0.55 8.24 6.96 2kpwA12 VAL 78 HA -0.22 0.10 0.51 -0.75 4.13 3.77 2kpwA12 VAL 78 HB -0.30 -0.03 0.11 -0.04 2.12 1.86 2kpwA12 VAL 78 HG13 -0.56 0.01 -0.03 -0.04 0.97 0.35 2kpwA12 VAL 78 HG23 -0.64 0.02 -0.09 -0.04 0.95 0.21 2kpwA12 THR 79 H -0.14 0.06 0.10 -0.55 8.28 7.75 2kpwA12 THR 79 HA -0.08 0.12 0.34 -0.75 4.39 4.02 2kpwA12 THR 79 HB -0.07 0.02 0.08 -0.04 4.32 4.32 2kpwA12 THR 79 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 2kpwA12 ALA 80 H -0.04 0.13 0.07 -0.55 8.40 8.02 2kpwA12 ALA 80 HA -0.03 0.04 0.38 -0.75 4.34 3.98 2kpwA12 ALA 80 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 2kpwA12 SER 81 H -0.03 0.29 0.32 -0.55 8.46 8.49 2kpwA12 SER 81 HA 0.01 0.06 0.48 -0.75 4.49 4.28 2kpwA12 SER 81 HB2 0.04 0.19 -0.14 -0.04 3.95 4.00 2kpwA12 SER 81 HB3 0.06 -0.04 0.01 -0.04 3.93 3.92 2kpwA12 PRO 82 HA -0.01 0.08 0.32 -0.51 4.44 4.32 2kpwA12 PRO 82 HB2 -0.01 -0.01 -0.20 -0.04 2.28 2.01 2kpwA12 PRO 82 HB3 -0.02 0.07 0.00 -0.04 2.02 2.03 2kpwA12 PRO 82 HG2 -0.05 -0.14 0.12 -0.04 2.03 1.92 2kpwA12 PRO 82 HG3 -0.06 0.08 0.04 -0.04 2.03 2.04 2kpwA12 PRO 82 HD2 -0.02 -0.19 0.30 -0.04 3.68 3.73 2kpwA12 PRO 82 HD3 -0.06 0.23 0.20 -0.04 3.65 3.98 2kpwA12 PRO 83 HA 0.02 -0.08 0.03 -0.51 4.44 3.90 2kpwA12 PRO 83 HB2 0.10 -0.02 -0.18 -0.04 2.28 2.14 2kpwA12 PRO 83 HB3 0.09 0.08 -0.15 -0.04 2.02 1.99 2kpwA12 PRO 83 HG2 0.13 -0.01 0.01 -0.04 2.03 2.11 2kpwA12 PRO 83 HG3 0.11 0.05 -0.04 -0.04 2.03 2.11 2kpwA12 PRO 83 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 2kpwA12 PRO 83 HD3 0.05 0.19 0.27 -0.04 3.65 4.11 2kpwA12 THR 84 H -0.01 0.13 0.04 -0.55 8.28 7.89 2kpwA12 THR 84 HA -0.08 0.10 0.26 -0.75 4.39 3.91 2kpwA12 THR 84 HB -0.01 0.21 0.10 -0.04 4.32 4.58 2kpwA12 THR 84 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2kpwA12 ASP 85 H -0.00 0.14 0.18 -0.55 8.40 8.16 2kpwA12 ASP 85 HA 0.19 0.21 1.00 -0.75 4.63 5.27 2kpwA12 ASP 85 HB2 -0.11 -0.02 0.21 -0.04 2.71 2.75 2kpwA12 ASP 85 HB3 0.08 0.05 0.07 -0.04 2.70 2.86 2kpwA12 LEU 86 H 0.18 0.53 0.20 -0.55 8.37 8.73 2kpwA12 LEU 86 HA 0.08 0.07 0.70 -0.75 4.35 4.44 2kpwA12 LEU 86 HB2 0.09 -0.02 0.13 -0.04 1.64 1.79 2kpwA12 LEU 86 HB3 0.07 0.04 -0.07 -0.04 1.64 1.64 2kpwA12 LEU 86 HG -0.07 0.07 -0.18 -0.04 1.64 1.42 2kpwA12 LEU 86 HD13 0.10 0.00 -0.09 -0.04 0.93 0.91 2kpwA12 LEU 86 HD23 0.04 0.00 -0.20 -0.04 0.89 0.70 2kpwA12 ILE 87 H 0.07 0.18 0.16 -0.55 8.25 8.11 2kpwA12 ILE 87 HA 0.23 0.11 0.52 -0.75 4.18 4.28 2kpwA12 ILE 87 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 2kpwA12 ILE 87 HG12 -0.08 0.16 -0.10 -0.04 1.49 1.42 2kpwA12 ILE 87 HG13 -0.06 -0.06 -0.10 -0.04 1.21 0.94 2kpwA12 ILE 87 HG23 0.04 0.03 -0.23 -0.04 0.93 0.73 2kpwA12 ILE 87 HD13 -0.07 -0.12 0.08 -0.04 0.88 0.72 2kpwA12 TRP 88 H 0.31 0.79 0.23 -0.55 7.97 8.75 2kpwA12 TRP 88 HA -0.22 0.01 0.47 -0.75 4.62 4.12 2kpwA12 TRP 88 HB2 -0.23 -0.01 0.07 -0.04 3.23 3.03 2kpwA12 TRP 88 HB3 0.00 0.12 0.23 -0.04 3.23 3.54 2kpwA12 TRP 88 HD1 -0.96 0.01 -0.02 -0.04 7.22 6.22 2kpwA12 TRP 88 HE1 0.08 0.11 -0.04 -0.04 10.20 10.31 2kpwA12 TRP 88 HE3 0.12 0.01 0.02 -0.04 7.59 7.70 2kpwA12 TRP 88 HZ2 0.04 0.07 -0.20 -0.04 7.44 7.31 2kpwA12 TRP 88 HZ3 0.11 0.10 -0.10 -0.04 7.13 7.20 2kpwA12 TRP 88 HH2 0.03 0.02 -0.11 -0.04 7.19 7.08 2kpwA12 LYS 89 H -0.12 0.37 0.24 -0.55 8.42 8.36 2kpwA12 LYS 89 HA -0.16 0.05 0.34 -0.75 4.32 3.80 2kpwA12 LYS 89 HB2 -0.10 0.01 0.07 -0.04 1.87 1.81 2kpwA12 LYS 89 HB3 -0.10 0.00 0.13 -0.04 1.79 1.78 2kpwA12 LYS 89 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 2kpwA12 LYS 89 HG3 -0.02 0.25 0.00 -0.04 1.46 1.64 2kpwA12 LYS 89 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2kpwA12 LYS 89 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2kpwA12 LYS 89 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 2kpwA12 LYS 89 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 2kpwA12 ASN 90 H -1.08 0.03 -0.60 -0.55 8.53 6.33 2kpwA12 ASN 90 HA -0.36 0.09 0.42 -0.75 4.76 4.16 2kpwA12 ASN 90 HB2 -1.74 0.01 -0.00 -0.04 2.88 1.11 2kpwA12 ASN 90 HB3 -0.32 0.03 0.05 -0.04 2.79 2.51 2kpwA12 ASN 90 HD21 -0.17 0.05 -0.06 -0.04 7.03 6.81 2kpwA12 ASN 90 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 2kpwA12 GLN 91 H -1.15 0.26 -0.16 -0.55 8.47 6.87 2kpwA12 GLN 91 HA -0.22 0.09 0.50 -0.75 4.36 3.98 2kpwA12 GLN 91 HB2 -0.24 0.10 -0.23 -0.04 2.15 1.74 2kpwA12 GLN 91 HB3 -0.26 0.00 -0.08 -0.04 2.02 1.64 2kpwA12 GLN 91 HG2 0.12 0.13 -0.03 -0.04 2.40 2.58 2kpwA12 GLN 91 HG3 0.00 -0.04 0.11 -0.04 2.39 2.42 2kpwA12 GLN 91 HE21 0.15 0.03 -0.05 -0.04 6.97 7.06 2kpwA12 GLN 91 HE22 0.14 -0.05 -0.08 -0.04 7.69 7.66 2kpwA12 ASN 92 H -0.00 0.11 0.10 -0.55 8.53 8.19 2kpwA12 ASN 92 HA 0.05 -0.04 0.41 -0.75 4.76 4.43 2kpwA12 ASN 92 HB2 0.05 0.07 0.10 -0.04 2.88 3.06 2kpwA12 ASN 92 HB3 0.05 -0.16 0.18 -0.04 2.79 2.81 2kpwA12 ASN 92 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 2kpwA12 ASN 92 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.72 2kpwA12 SER 93 H 0.06 0.04 0.12 -0.55 8.46 8.14 2kpwA12 SER 93 HA 0.06 0.06 0.34 -0.75 4.49 4.19 2kpwA12 SER 93 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.88 2kpwA12 SER 93 HB3 -0.31 0.35 0.29 -0.04 3.93 4.22 2kpwA12 TRP 94 H -0.53 0.56 0.32 -0.55 7.97 7.78 2kpwA12 TRP 94 HA 0.05 0.09 0.70 -0.75 4.62 4.71 2kpwA12 TRP 94 HB2 0.04 -0.08 0.03 -0.04 3.23 3.18 2kpwA12 TRP 94 HB3 0.06 0.11 -0.13 -0.04 3.23 3.24 2kpwA12 TRP 94 HD1 -0.01 0.02 -0.18 -0.04 7.22 7.00 2kpwA12 TRP 94 HE1 -0.15 0.12 -0.00 -0.04 10.20 10.12 2kpwA12 TRP 94 HE3 0.11 0.14 -0.24 -0.04 7.59 7.56 2kpwA12 TRP 94 HZ2 -0.22 0.05 -0.04 -0.04 7.44 7.19 2kpwA12 TRP 94 HZ3 0.12 0.05 -0.23 -0.04 7.13 7.04 2kpwA12 TRP 94 HH2 -0.09 -0.01 -0.34 -0.04 7.19 6.71 2kpwA12 GLY 95 H 0.22 0.06 0.10 -0.55 8.43 8.27 2kpwA12 GLY 95 HA2 0.19 0.10 0.30 -0.51 4.01 4.09 2kpwA12 GLY 95 HA3 0.06 0.17 0.50 -0.51 4.01 4.23 2kpwA12 THR 96 H 0.19 0.14 0.12 -0.55 8.28 8.17 2kpwA12 THR 96 HA 0.07 0.18 0.47 -0.75 4.39 4.35 2kpwA12 THR 96 HB 0.09 -0.02 0.10 -0.04 4.32 4.45 2kpwA12 THR 96 HG23 0.10 -0.04 -0.05 -0.04 1.22 1.20 2kpwA12 GLY 97 H 0.11 0.12 -0.79 -0.55 8.43 7.33 2kpwA12 GLY 97 HA2 -0.10 0.03 0.29 -0.51 4.01 3.72 2kpwA12 GLY 97 HA3 -0.05 0.15 0.58 -0.51 4.01 4.18 2kpwA12 GLU 98 H 0.06 0.18 -0.74 -0.55 8.60 7.56 2kpwA12 GLU 98 HA 0.04 0.13 0.73 -0.75 4.29 4.44 2kpwA12 GLU 98 HB2 0.06 -0.02 0.01 -0.04 2.09 2.10 2kpwA12 GLU 98 HB3 0.06 0.10 0.01 -0.04 1.99 2.12 2kpwA12 GLU 98 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 2kpwA12 GLU 98 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 2kpwA12 ASP 99 H 0.20 0.14 0.14 -0.55 8.40 8.32 2kpwA12 ASP 99 HA 0.23 0.04 0.46 -0.75 4.63 4.61 2kpwA12 ASP 99 HB2 0.03 -0.13 0.04 -0.04 2.71 2.61 2kpwA12 ASP 99 HB3 0.31 0.12 0.15 -0.04 2.70 3.24 2kpwA12 VAL 100 H -0.03 0.11 0.17 -0.55 8.24 7.94 2kpwA12 VAL 100 HA -0.13 0.18 0.72 -0.75 4.13 4.15 2kpwA12 VAL 100 HB -0.48 -0.01 0.04 -0.04 2.12 1.62 2kpwA12 VAL 100 HG13 -0.71 -0.02 0.10 -0.04 0.97 0.30 2kpwA12 VAL 100 HG23 -0.62 0.01 -0.23 -0.04 0.95 0.07 2kpwA12 LYS 101 H -0.10 0.47 0.34 -0.55 8.42 8.58 2kpwA12 LYS 101 HA -0.10 0.07 0.61 -0.75 4.32 4.15 2kpwA12 LYS 101 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.75 2kpwA12 LYS 101 HB3 -0.05 0.03 0.15 -0.04 1.79 1.88 2kpwA12 LYS 101 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.16 2kpwA12 LYS 101 HG3 -0.05 -0.01 -0.22 -0.04 1.46 1.14 2kpwA12 LYS 101 HD2 -0.02 -0.00 -0.11 -0.04 1.69 1.51 2kpwA12 LYS 101 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.49 2kpwA12 LYS 101 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2kpwA12 LYS 101 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2kpwA12 VAL 102 H -0.14 0.63 0.36 -0.55 8.24 8.54 2kpwA12 VAL 102 HA -0.16 0.11 0.71 -0.75 4.13 4.04 2kpwA12 VAL 102 HB -0.14 0.01 0.15 -0.04 2.12 2.11 2kpwA12 VAL 102 HG13 -0.14 -0.02 -0.23 -0.04 0.97 0.54 2kpwA12 VAL 102 HG23 -0.33 0.02 -0.07 -0.04 0.95 0.52 2kpwA12 ILE 103 H -0.07 0.71 0.40 -0.55 8.25 8.74 2kpwA12 ILE 103 HA -0.01 0.15 0.93 -0.75 4.18 4.49 2kpwA12 ILE 103 HB -0.01 -0.05 0.26 -0.04 1.89 2.05 2kpwA12 ILE 103 HG12 -0.04 0.12 0.01 -0.04 1.49 1.54 2kpwA12 ILE 103 HG13 -0.02 -0.03 -0.00 -0.04 1.21 1.12 2kpwA12 ILE 103 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 2kpwA12 ILE 103 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.74 2kpwA12 LEU 104 H 0.03 0.71 0.38 -0.55 8.37 8.95 2kpwA12 LEU 104 HA 0.15 0.23 1.11 -0.75 4.35 5.08 2kpwA12 LEU 104 HB2 0.14 -0.07 0.24 -0.04 1.64 1.91 2kpwA12 LEU 104 HB3 0.35 0.04 0.07 -0.04 1.64 2.06 2kpwA12 LEU 104 HG 0.04 0.01 -0.26 -0.04 1.64 1.39 2kpwA12 LEU 104 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2kpwA12 LEU 104 HD23 0.08 0.03 -0.10 -0.04 0.89 0.86 2kpwA12 LYS 105 H 0.11 0.68 0.38 -0.55 8.42 9.04 2kpwA12 LYS 105 HA -0.05 0.06 1.14 -0.75 4.32 4.72 2kpwA12 LYS 105 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2kpwA12 LYS 105 HB3 -0.03 0.11 0.04 -0.04 1.79 1.87 2kpwA12 LYS 105 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 2kpwA12 LYS 105 HG3 0.02 -0.10 -0.22 -0.04 1.46 1.11 2kpwA12 LYS 105 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 2kpwA12 LYS 105 HD3 -0.01 0.23 -0.05 -0.04 1.68 1.82 2kpwA12 LYS 105 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 2kpwA12 LYS 105 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2kpwA12 ASN 106 H -0.17 0.55 0.29 -0.55 8.53 8.65 2kpwA12 ASN 106 HA -0.58 0.19 0.79 -0.75 4.76 4.41 2kpwA12 ASN 106 HB2 -0.20 -0.16 0.11 -0.04 2.88 2.58 2kpwA12 ASN 106 HB3 -0.34 0.07 0.21 -0.04 2.79 2.69 2kpwA12 ASN 106 HD21 -0.83 -0.01 0.10 -0.04 7.03 6.25 2kpwA12 ASN 106 HD22 -0.59 0.45 0.18 -0.04 7.74 7.74 2kpwA12 SER 107 H -0.22 0.41 0.23 -0.55 8.46 8.33 2kpwA12 SER 107 HA -0.03 0.06 0.34 -0.75 4.49 4.11 2kpwA12 SER 107 HB2 -0.02 0.02 0.11 -0.04 3.95 4.01 2kpwA12 SER 107 HB3 -0.04 0.05 0.22 -0.04 3.93 4.11 2kpwA12 GLN 108 H -0.08 0.09 -1.02 -0.55 8.47 6.91 2kpwA12 GLN 108 HA -0.03 0.24 0.87 -0.75 4.36 4.70 2kpwA12 GLN 108 HB2 -0.07 -0.13 0.03 -0.04 2.15 1.95 2kpwA12 GLN 108 HB3 -0.04 0.02 0.01 -0.04 2.02 1.97 2kpwA12 GLN 108 HG2 -0.01 0.11 -0.13 -0.04 2.40 2.33 2kpwA12 GLN 108 HG3 -0.06 -0.07 -0.29 -0.04 2.39 1.93 2kpwA12 GLN 108 HE21 -0.10 -0.02 -0.01 -0.04 6.97 6.80 2kpwA12 GLN 108 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 2kpwA12 GLY 109 H -0.06 0.10 0.05 -0.55 8.43 7.98 2kpwA12 GLY 109 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 2kpwA12 GLY 109 HA3 -0.02 0.20 0.70 -0.51 4.01 4.37 2kpwA12 GLU 110 H -0.05 0.04 -0.03 -0.55 8.60 8.01 2kpwA12 GLU 110 HA -0.04 0.14 0.53 -0.75 4.29 4.16 2kpwA12 GLU 110 HB2 -0.05 0.06 0.08 -0.04 2.09 2.13 2kpwA12 GLU 110 HB3 -0.05 0.04 0.08 -0.04 1.99 2.02 2kpwA12 GLU 110 HG2 -0.07 -0.12 0.07 -0.04 2.34 2.17 2kpwA12 GLU 110 HG3 -0.11 -0.00 -0.09 -0.04 2.34 2.10 2kpwA12 GLU 111 H -0.04 0.18 0.21 -0.55 8.60 8.40 2kpwA12 GLU 111 HA -0.05 0.13 1.03 -0.75 4.29 4.65 2kpwA12 GLU 111 HB2 -0.02 0.04 -0.06 -0.04 2.09 2.00 2kpwA12 GLU 111 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 2kpwA12 GLU 111 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.12 2kpwA12 GLU 111 HG3 0.00 0.06 -0.08 -0.04 2.34 2.28 2kpwA12 VAL 112 H -0.02 0.55 0.43 -0.55 8.24 8.64 2kpwA12 VAL 112 HA -0.02 0.17 0.89 -0.75 4.13 4.42 2kpwA12 VAL 112 HB 0.03 -0.04 -0.03 -0.04 2.12 2.04 2kpwA12 VAL 112 HG13 -0.15 0.06 -0.19 -0.04 0.97 0.65 2kpwA12 VAL 112 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2kpwA12 ALA 113 H 0.05 0.33 0.36 -0.55 8.40 8.59 2kpwA12 ALA 113 HA 0.03 0.20 0.84 -0.75 4.34 4.65 2kpwA12 ALA 113 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 2kpwA12 GLN 114 H 0.01 0.26 0.18 -0.55 8.47 8.38 2kpwA12 GLN 114 HA -0.01 0.27 0.70 -0.75 4.36 4.56 2kpwA12 GLN 114 HB2 -0.02 0.04 -0.00 -0.04 2.15 2.13 2kpwA12 GLN 114 HB3 -0.00 0.05 -0.06 -0.04 2.02 1.96 2kpwA12 GLN 114 HG2 -0.00 -0.05 -0.08 -0.04 2.40 2.22 2kpwA12 GLN 114 HG3 -0.01 0.01 -0.08 -0.04 2.39 2.26 2kpwA12 GLN 114 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.86 2kpwA12 GLN 114 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 2kpwA12 ARG 115 H -0.05 0.55 0.31 -0.55 8.46 8.72 2kpwA12 ARG 115 HA -0.03 0.08 0.44 -0.75 4.34 4.08 2kpwA12 ARG 115 HB2 -0.03 0.10 -0.17 -0.04 1.90 1.76 2kpwA12 ARG 115 HB3 -0.05 -0.04 -0.06 -0.04 1.80 1.62 2kpwA12 ARG 115 HG2 -0.04 0.06 0.12 -0.04 1.67 1.76 2kpwA12 ARG 115 HG3 -0.03 0.00 0.18 -0.04 1.67 1.78 2kpwA12 ARG 115 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 2kpwA12 ARG 115 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.16 2kpwA12 SER 116 H -0.05 0.16 0.13 -0.55 8.46 8.16 2kpwA12 SER 116 HA -0.11 0.43 1.00 -0.75 4.49 5.05 2kpwA12 SER 116 HB2 -0.05 -0.16 -0.22 -0.04 3.95 3.47 2kpwA12 SER 116 HB3 -0.05 -0.02 -0.29 -0.04 3.93 3.53 2kpwA12 THR 117 H -0.12 0.10 0.07 -0.55 8.28 7.78 2kpwA12 THR 117 HA -0.17 0.08 0.57 -0.75 4.39 4.11 2kpwA12 THR 117 HB -0.50 0.06 -0.16 -0.04 4.32 3.67 2kpwA12 THR 117 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 2kpwA12 VAL 118 H -0.15 0.19 0.15 -0.55 8.24 7.88 2kpwA12 VAL 118 HA -0.04 0.13 0.79 -0.75 4.13 4.27 2kpwA12 VAL 118 HB -0.06 -0.02 0.19 -0.04 2.12 2.19 2kpwA12 VAL 118 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 2kpwA12 VAL 118 HG23 -0.04 0.03 0.00 -0.04 0.95 0.90 2kpwA12 PHE 119 H 0.13 0.23 0.06 -0.55 8.34 8.20 2kpwA12 PHE 119 HA -0.00 0.02 0.44 -0.75 4.62 4.33 2kpwA12 PHE 119 HB2 0.00 -0.01 0.16 -0.04 3.15 3.27 2kpwA12 PHE 119 HB3 0.00 0.02 -0.03 -0.04 3.06 3.02 2kpwA12 PHE 119 HD2 0.01 -0.00 0.03 -0.04 7.28 7.27 2kpwA12 PHE 119 HE2 0.03 -0.05 -0.09 -0.04 7.38 7.23 2kpwA12 PHE 119 HZ 0.06 0.01 -0.51 -0.04 7.32 6.84 2kpwA12 LYS 120 H 0.04 0.15 0.23 -0.55 8.42 8.28 2kpwA12 LYS 120 HA 0.04 0.07 0.45 -0.75 4.32 4.13 2kpwA12 LYS 120 HB2 0.02 -0.06 0.19 -0.04 1.87 1.97 2kpwA12 LYS 120 HB3 0.02 0.03 -0.01 -0.04 1.79 1.78 2kpwA12 LYS 120 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2kpwA12 LYS 120 HG3 -0.02 0.20 0.15 -0.04 1.46 1.75 2kpwA12 LYS 120 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.63 2kpwA12 LYS 120 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2kpwA12 LYS 120 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 2kpwA12 LYS 120 HE3 -0.04 0.02 0.08 -0.04 2.99 3.00 2kpwA12 THR 121 H 0.05 0.21 0.20 -0.55 8.28 8.19 2kpwA12 THR 121 HA 0.04 0.01 0.45 -0.75 4.39 4.13 2kpwA12 THR 121 HB 0.02 -0.01 0.19 -0.04 4.32 4.49 2kpwA12 THR 121 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2kpwA12 THR 122 H 0.02 0.14 0.15 -0.55 8.28 8.05 2kpwA12 THR 122 HA 0.01 0.16 0.42 -0.75 4.39 4.23 2kpwA12 THR 122 HB 0.02 0.02 -0.05 -0.04 4.32 4.27 2kpwA12 THR 122 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21