============================================================================= 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 -19.514 -25.887 -14.101 -99.200 -91.000 HIS 4 0.900 -16.583 -19.445 -9.753 -99.200 -91.000 HIS 5 0.900 -22.946 -24.052 -6.220 -99.200 -91.000 HIS 6 0.900 -20.031 -20.807 -2.467 -99.200 -91.000 HIS 7 0.900 -25.819 -16.409 -7.080 -99.200 -91.000 HIS 8 0.900 -26.542 -17.760 0.917 -99.200 -91.000 HIS 10 0.900 -23.584 -11.764 5.147 -99.200 -91.000 PHE 26 1.000 10.175 -1.123 1.696 -99.200 -91.000 TRP 42 1.040 -9.291 -3.727 -1.553 -99.200 -91.000 TRP6 42 1.020 -9.203 -3.138 0.729 -99.200 -91.000 TYR 55 0.840 -1.869 0.973 -8.547 -99.200 -91.000 TYR 57 0.840 -3.743 -1.340 -3.992 -99.200 -91.000 TYR 61 0.840 -0.677 -10.458 -6.117 -99.200 -91.000 TRP 72 1.040 8.521 -3.864 -4.343 -99.200 -91.000 TRP6 72 1.020 10.302 -3.745 -2.798 -99.200 -91.000 TRP 88 1.040 1.949 3.882 -7.068 -99.200 -91.000 TRP6 88 1.020 2.879 5.740 -5.958 -99.200 -91.000 TRP 94 1.040 8.655 9.110 -0.420 -99.200 -91.000 TRP6 94 1.020 7.464 7.142 -0.957 -99.200 -91.000 PHE 119 1.000 5.370 12.152 14.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA9 MET 1 HA -0.03 -0.00 0.19 -0.75 4.52 3.92 2kpwA9 MET 1 HB2 -0.08 0.04 -0.09 -0.04 2.15 1.98 2kpwA9 MET 1 HB3 -0.06 0.00 0.03 -0.04 2.03 1.96 2kpwA9 MET 1 HG2 -0.23 -0.01 0.03 -0.04 2.63 2.39 2kpwA9 MET 1 HG3 -0.56 -0.11 -0.10 -0.04 2.56 1.75 2kpwA9 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2kpwA9 GLY 2 H -0.19 0.11 0.04 -0.55 8.43 7.83 2kpwA9 GLY 2 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.77 2kpwA9 GLY 2 HA3 0.05 0.16 0.61 -0.51 4.01 4.32 2kpwA9 HIS 3 H -0.09 0.10 0.07 -0.55 8.41 7.94 2kpwA9 HIS 3 HA -0.10 0.17 0.68 -0.75 4.63 4.62 2kpwA9 HIS 3 HB2 0.02 -0.02 0.20 -0.04 3.26 3.41 2kpwA9 HIS 3 HB3 -0.03 0.03 0.04 -0.04 3.20 3.19 2kpwA9 HIS 3 HD2 -0.05 0.07 -0.10 -0.04 6.97 6.85 2kpwA9 HIS 3 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2kpwA9 HIS 4 H -0.37 0.37 0.09 -0.55 8.41 7.96 2kpwA9 HIS 4 HA -0.02 0.09 0.71 -0.75 4.63 4.66 2kpwA9 HIS 4 HB2 -0.02 -0.02 -0.04 -0.04 3.26 3.13 2kpwA9 HIS 4 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 2kpwA9 HIS 4 HD2 0.00 -0.05 -0.01 -0.04 6.97 6.87 2kpwA9 HIS 4 HE1 0.02 0.04 0.09 -0.04 7.75 7.86 2kpwA9 HIS 5 H -0.46 0.20 0.06 -0.55 8.41 7.66 2kpwA9 HIS 5 HA -0.03 0.18 0.88 -0.75 4.63 4.91 2kpwA9 HIS 5 HB2 0.00 -0.02 0.02 -0.04 3.26 3.22 2kpwA9 HIS 5 HB3 -0.05 0.05 -0.18 -0.04 3.20 2.98 2kpwA9 HIS 5 HD2 -0.04 0.26 0.03 -0.04 6.97 7.17 2kpwA9 HIS 5 HE1 0.00 -0.01 0.05 -0.04 7.75 7.75 2kpwA9 HIS 6 H 0.01 0.28 -0.06 -0.55 8.41 8.10 2kpwA9 HIS 6 HA 0.05 0.10 0.75 -0.75 4.63 4.77 2kpwA9 HIS 6 HB2 0.02 0.02 0.09 -0.04 3.26 3.34 2kpwA9 HIS 6 HB3 0.04 0.03 0.04 -0.04 3.20 3.27 2kpwA9 HIS 6 HD2 -0.00 0.01 -0.09 -0.04 6.97 6.83 2kpwA9 HIS 6 HE1 -0.11 -0.00 0.02 -0.04 7.75 7.62 2kpwA9 HIS 7 H 0.15 0.17 0.04 -0.55 8.41 8.22 2kpwA9 HIS 7 HA 0.02 0.22 0.68 -0.75 4.63 4.78 2kpwA9 HIS 7 HB2 -0.14 0.00 0.03 -0.04 3.26 3.12 2kpwA9 HIS 7 HB3 -0.05 0.02 0.10 -0.04 3.20 3.23 2kpwA9 HIS 7 HD2 0.01 -0.09 -0.24 -0.04 6.97 6.61 2kpwA9 HIS 7 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2kpwA9 HIS 8 H 0.02 0.01 -0.12 -0.55 8.41 7.78 2kpwA9 HIS 8 HA 0.12 0.10 0.65 -0.75 4.63 4.75 2kpwA9 HIS 8 HB2 0.09 -0.01 0.13 -0.04 3.26 3.43 2kpwA9 HIS 8 HB3 0.14 0.05 -0.02 -0.04 3.20 3.32 2kpwA9 HIS 8 HD2 0.09 0.04 -0.03 -0.04 6.97 7.03 2kpwA9 HIS 8 HE1 0.06 0.02 0.01 -0.04 7.75 7.80 2kpwA9 SER 9 H 0.14 0.20 0.13 -0.55 8.46 8.39 2kpwA9 SER 9 HA 0.06 0.09 0.38 -0.75 4.49 4.27 2kpwA9 SER 9 HB2 -0.03 -0.00 0.21 -0.04 3.95 4.08 2kpwA9 SER 9 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.85 2kpwA9 HIS 10 H 0.14 0.33 0.07 -0.55 8.41 8.41 2kpwA9 HIS 10 HA 0.01 0.12 0.64 -0.75 4.63 4.65 2kpwA9 HIS 10 HB2 0.01 -0.00 0.07 -0.04 3.26 3.30 2kpwA9 HIS 10 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 2kpwA9 HIS 10 HD2 0.05 -0.12 -0.56 -0.04 6.97 6.30 2kpwA9 HIS 10 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2kpwA9 MET 11 H -0.00 0.14 -0.02 -0.55 8.47 8.04 2kpwA9 MET 11 HA 0.04 0.13 0.54 -0.75 4.52 4.48 2kpwA9 MET 11 HB2 -0.01 0.01 -0.00 -0.04 2.15 2.11 2kpwA9 MET 11 HB3 0.02 -0.01 -0.01 -0.04 2.03 1.99 2kpwA9 MET 11 HG2 -0.01 -0.04 -0.08 -0.04 2.63 2.46 2kpwA9 MET 11 HG3 -0.01 0.02 -0.04 -0.04 2.56 2.49 2kpwA9 MET 11 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 2kpwA9 THR 12 H 0.05 0.18 0.08 -0.55 8.28 8.05 2kpwA9 THR 12 HA 0.04 0.15 0.75 -0.75 4.39 4.58 2kpwA9 THR 12 HB 0.04 0.10 -0.13 -0.04 4.32 4.29 2kpwA9 THR 12 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 2kpwA9 GLY 13 H 0.08 0.22 0.04 -0.55 8.43 8.23 2kpwA9 GLY 13 HA2 0.29 0.06 0.75 -0.51 4.01 4.61 2kpwA9 GLY 13 HA3 0.33 0.06 0.36 -0.51 4.01 4.25 2kpwA9 ASN 14 H 0.07 0.23 0.14 -0.55 8.53 8.42 2kpwA9 ASN 14 HA 0.03 0.23 0.70 -0.75 4.76 4.98 2kpwA9 ASN 14 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 2kpwA9 ASN 14 HB3 -0.02 0.16 0.04 -0.04 2.79 2.93 2kpwA9 ASN 14 HD21 0.00 0.19 0.13 -0.04 7.03 7.31 2kpwA9 ASN 14 HD22 0.01 -0.07 -0.00 -0.04 7.74 7.64 2kpwA9 VAL 15 H -0.06 -0.01 -0.21 -0.55 8.24 7.41 2kpwA9 VAL 15 HA -0.24 0.21 0.74 -0.75 4.13 4.09 2kpwA9 VAL 15 HB -1.35 -0.02 0.08 -0.04 2.12 0.79 2kpwA9 VAL 15 HG13 -0.65 -0.00 -0.12 -0.04 0.97 0.15 2kpwA9 VAL 15 HG23 -0.60 -0.02 0.04 -0.04 0.95 0.32 2kpwA9 CYS 16 H -0.14 0.70 0.44 -0.55 8.50 8.96 2kpwA9 CYS 16 HA -0.04 0.10 0.64 -0.75 4.58 4.53 2kpwA9 CYS 16 HB2 -0.01 -0.05 0.09 -0.04 2.97 2.96 2kpwA9 CYS 16 HB3 -0.01 0.09 -0.17 -0.04 2.97 2.84 2kpwA9 ILE 17 H -0.02 0.17 0.08 -0.55 8.25 7.93 2kpwA9 ILE 17 HA -0.05 0.01 0.68 -0.75 4.18 4.07 2kpwA9 ILE 17 HB -0.02 0.03 0.01 -0.04 1.89 1.88 2kpwA9 ILE 17 HG12 -0.02 0.00 -0.18 -0.04 1.49 1.25 2kpwA9 ILE 17 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.98 2kpwA9 ILE 17 HG23 -0.02 0.01 -0.33 -0.04 0.93 0.55 2kpwA9 ILE 17 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.71 2kpwA9 GLU 18 H -0.04 0.24 0.37 -0.55 8.60 8.63 2kpwA9 GLU 18 HA -0.02 0.10 0.58 -0.75 4.29 4.19 2kpwA9 GLU 18 HB2 -0.03 -0.02 -0.20 -0.04 2.09 1.80 2kpwA9 GLU 18 HB3 -0.02 0.08 -0.05 -0.04 1.99 1.96 2kpwA9 GLU 18 HG2 -0.00 -0.02 -0.27 -0.04 2.34 2.01 2kpwA9 GLU 18 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2kpwA9 GLU 19 H -0.02 0.65 0.22 -0.55 8.60 8.91 2kpwA9 GLU 19 HA -0.02 0.09 0.54 -0.75 4.29 4.14 2kpwA9 GLU 19 HB2 -0.00 0.18 -0.22 -0.04 2.09 2.00 2kpwA9 GLU 19 HB3 0.02 -0.07 -0.05 -0.04 1.99 1.85 2kpwA9 GLU 19 HG2 -0.05 -0.05 -0.27 -0.04 2.34 1.94 2kpwA9 GLU 19 HG3 -0.02 0.04 0.09 -0.04 2.34 2.40 2kpwA9 ILE 20 H -0.04 0.23 0.12 -0.55 8.25 8.01 2kpwA9 ILE 20 HA -0.09 0.04 1.04 -0.75 4.18 4.41 2kpwA9 ILE 20 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2kpwA9 ILE 20 HG12 -0.01 -0.03 -0.10 -0.04 1.49 1.30 2kpwA9 ILE 20 HG13 -0.02 -0.06 -0.18 -0.04 1.21 0.92 2kpwA9 ILE 20 HG23 0.08 0.04 -0.13 -0.04 0.93 0.89 2kpwA9 ILE 20 HD13 0.00 0.02 -0.15 -0.04 0.88 0.71 2kpwA9 ASP 21 H -0.41 0.50 0.34 -0.55 8.40 8.27 2kpwA9 ASP 21 HA -0.34 0.05 0.47 -0.75 4.63 4.06 2kpwA9 ASP 21 HB2 -1.73 0.11 0.20 -0.04 2.71 1.24 2kpwA9 ASP 21 HB3 -0.83 -0.06 0.37 -0.04 2.70 2.13 2kpwA9 VAL 22 H -0.14 0.17 0.27 -0.55 8.24 7.99 2kpwA9 VAL 22 HA -0.00 0.15 0.43 -0.75 4.13 3.96 2kpwA9 VAL 22 HB -0.01 0.05 0.13 -0.04 2.12 2.25 2kpwA9 VAL 22 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.90 2kpwA9 VAL 22 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 2kpwA9 ASP 23 H -0.17 -0.03 -0.11 -0.55 8.40 7.53 2kpwA9 ASP 23 HA -0.10 0.13 0.48 -0.75 4.63 4.38 2kpwA9 ASP 23 HB2 -0.08 -0.00 0.09 -0.04 2.71 2.67 2kpwA9 ASP 23 HB3 -0.16 -0.11 0.05 -0.04 2.70 2.43 2kpwA9 GLY 24 H -0.47 -0.12 -0.26 -0.55 8.43 7.03 2kpwA9 GLY 24 HA2 -1.76 0.07 0.14 -0.51 4.01 1.96 2kpwA9 GLY 24 HA3 -1.31 0.31 0.53 -0.51 4.01 3.03 2kpwA9 LYS 25 H -0.55 -0.13 0.12 -0.55 8.42 7.31 2kpwA9 LYS 25 HA -0.15 0.26 0.81 -0.75 4.32 4.49 2kpwA9 LYS 25 HB2 0.18 -0.08 0.11 -0.04 1.87 2.04 2kpwA9 LYS 25 HB3 0.26 0.06 0.07 -0.04 1.79 2.14 2kpwA9 LYS 25 HG2 -0.04 0.15 -0.12 -0.04 1.46 1.40 2kpwA9 LYS 25 HG3 -0.13 -0.13 -0.13 -0.04 1.46 1.03 2kpwA9 LYS 25 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2kpwA9 LYS 25 HD3 0.19 -0.04 -0.00 -0.04 1.68 1.78 2kpwA9 LYS 25 HE2 0.05 0.05 -0.02 -0.04 2.99 3.03 2kpwA9 LYS 25 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 2kpwA9 PHE 26 H -0.59 0.02 0.21 -0.55 8.34 7.44 2kpwA9 PHE 26 HA -0.06 0.24 0.90 -0.75 4.62 4.95 2kpwA9 PHE 26 HB2 -0.72 0.03 -0.14 -0.04 3.15 2.27 2kpwA9 PHE 26 HB3 -0.32 0.07 -0.25 -0.04 3.06 2.52 2kpwA9 PHE 26 HD2 -0.18 -0.00 -0.22 -0.04 7.28 6.83 2kpwA9 PHE 26 HE2 -0.07 0.05 -0.03 -0.04 7.38 7.28 2kpwA9 PHE 26 HZ -0.05 0.04 -0.02 -0.04 7.32 7.24 2kpwA9 ILE 27 H 0.01 0.73 0.28 -0.55 8.25 8.71 2kpwA9 ILE 27 HA -0.05 0.07 1.04 -0.75 4.18 4.48 2kpwA9 ILE 27 HB -0.06 -0.02 0.20 -0.04 1.89 1.97 2kpwA9 ILE 27 HG12 0.16 0.04 -0.08 -0.04 1.49 1.57 2kpwA9 ILE 27 HG13 0.25 -0.04 -0.26 -0.04 1.21 1.12 2kpwA9 ILE 27 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 2kpwA9 ILE 27 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.59 2kpwA9 ARG 28 H -0.00 0.56 0.29 -0.55 8.46 8.76 2kpwA9 ARG 28 HA -0.07 0.03 0.77 -0.75 4.34 4.31 2kpwA9 ARG 28 HB2 0.15 -0.08 0.01 -0.04 1.90 1.94 2kpwA9 ARG 28 HB3 0.06 0.07 0.24 -0.04 1.80 2.13 2kpwA9 ARG 28 HG2 -0.02 0.07 -0.15 -0.04 1.67 1.52 2kpwA9 ARG 28 HG3 -0.09 0.02 -0.15 -0.04 1.67 1.41 2kpwA9 ARG 28 HD2 -0.12 -0.05 -0.04 -0.04 3.22 2.96 2kpwA9 ARG 28 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 2kpwA9 LEU 29 H -0.06 0.67 0.33 -0.55 8.37 8.77 2kpwA9 LEU 29 HA -0.06 -0.16 0.98 -0.75 4.35 4.36 2kpwA9 LEU 29 HB2 -0.10 0.11 0.15 -0.04 1.64 1.75 2kpwA9 LEU 29 HB3 -0.14 0.02 0.20 -0.04 1.64 1.68 2kpwA9 LEU 29 HG -0.06 -0.05 -0.18 -0.04 1.64 1.31 2kpwA9 LEU 29 HD13 -0.02 -0.05 -0.19 -0.04 0.93 0.62 2kpwA9 LEU 29 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 2kpwA9 LYS 30 H -0.11 0.68 0.38 -0.55 8.42 8.82 2kpwA9 LYS 30 HA -0.06 0.08 0.71 -0.75 4.32 4.29 2kpwA9 LYS 30 HB2 -0.04 0.06 -0.20 -0.04 1.87 1.65 2kpwA9 LYS 30 HB3 -0.05 -0.01 -0.15 -0.04 1.79 1.54 2kpwA9 LYS 30 HG2 -0.05 -0.06 -0.55 -0.04 1.46 0.76 2kpwA9 LYS 30 HG3 -0.03 0.08 -0.19 -0.04 1.46 1.27 2kpwA9 LYS 30 HD2 -0.03 -0.01 -0.16 -0.04 1.69 1.45 2kpwA9 LYS 30 HD3 -0.02 0.00 -0.15 -0.04 1.68 1.47 2kpwA9 LYS 30 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.79 2kpwA9 LYS 30 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 2kpwA9 ASN 31 H -0.07 0.64 0.14 -0.55 8.53 8.69 2kpwA9 ASN 31 HA -0.11 0.20 0.88 -0.75 4.76 4.98 2kpwA9 ASN 31 HB2 -0.14 -0.05 0.04 -0.04 2.88 2.69 2kpwA9 ASN 31 HB3 -0.07 0.12 0.19 -0.04 2.79 3.00 2kpwA9 ASN 31 HD21 -0.06 0.29 -0.50 -0.04 7.03 6.72 2kpwA9 ASN 31 HD22 -0.05 0.00 -0.12 -0.04 7.74 7.53 2kpwA9 THR 32 H -0.05 0.50 0.02 -0.55 8.28 8.20 2kpwA9 THR 32 HA -0.03 0.12 0.89 -0.75 4.39 4.61 2kpwA9 THR 32 HB -0.03 -0.00 -0.04 -0.04 4.32 4.21 2kpwA9 THR 32 HG23 -0.02 0.02 0.12 -0.04 1.22 1.30 2kpwA9 SER 33 H -0.02 0.30 0.15 -0.55 8.46 8.34 2kpwA9 SER 33 HA -0.01 0.14 0.51 -0.75 4.49 4.38 2kpwA9 SER 33 HB2 -0.01 -0.14 0.17 -0.04 3.95 3.93 2kpwA9 SER 33 HB3 -0.01 0.16 -0.19 -0.04 3.93 3.84 2kpwA9 GLU 34 H -0.01 0.18 0.14 -0.55 8.60 8.37 2kpwA9 GLU 34 HA -0.01 0.23 0.86 -0.75 4.29 4.62 2kpwA9 GLU 34 HB2 -0.01 0.01 0.05 -0.04 2.09 2.11 2kpwA9 GLU 34 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 2kpwA9 GLU 34 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.27 2kpwA9 GLU 34 HG3 -0.01 -0.08 -0.12 -0.04 2.34 2.09 2kpwA9 GLN 35 H -0.01 0.07 -0.08 -0.55 8.47 7.91 2kpwA9 GLN 35 HA -0.01 0.16 0.84 -0.75 4.36 4.60 2kpwA9 GLN 35 HB2 -0.01 0.04 -0.11 -0.04 2.15 2.03 2kpwA9 GLN 35 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 2kpwA9 GLN 35 HG2 -0.01 0.16 -0.21 -0.04 2.40 2.30 2kpwA9 GLN 35 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.37 2kpwA9 GLN 35 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 2kpwA9 GLN 35 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2kpwA9 ASP 36 H -0.01 0.15 0.09 -0.55 8.40 8.09 2kpwA9 ASP 36 HA -0.02 -0.00 0.33 -0.75 4.63 4.18 2kpwA9 ASP 36 HB2 -0.01 0.04 0.01 -0.04 2.71 2.70 2kpwA9 ASP 36 HB3 -0.02 0.03 -0.16 -0.04 2.70 2.51 2kpwA9 GLN 37 H -0.06 0.56 0.19 -0.55 8.47 8.62 2kpwA9 GLN 37 HA -0.02 0.19 0.68 -0.75 4.36 4.45 2kpwA9 GLN 37 HB2 -0.14 0.11 0.27 -0.04 2.15 2.34 2kpwA9 GLN 37 HB3 -0.11 -0.10 0.10 -0.04 2.02 1.86 2kpwA9 GLN 37 HG2 -0.06 0.11 0.03 -0.04 2.40 2.43 2kpwA9 GLN 37 HG3 -0.13 -0.08 0.02 -0.04 2.39 2.16 2kpwA9 GLN 37 HE21 -0.00 0.11 -0.26 -0.04 6.97 6.77 2kpwA9 GLN 37 HE22 0.04 0.21 0.09 -0.04 7.69 7.98 2kpwA9 PRO 38 HA -0.06 0.07 0.40 -0.51 4.44 4.34 2kpwA9 PRO 38 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 2kpwA9 PRO 38 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2kpwA9 PRO 38 HG2 0.00 0.03 0.01 -0.04 2.03 2.04 2kpwA9 PRO 38 HG3 -0.02 0.08 0.00 -0.04 2.03 2.06 2kpwA9 PRO 38 HD2 0.03 0.06 0.09 -0.04 3.68 3.82 2kpwA9 PRO 38 HD3 -0.00 0.44 0.38 -0.04 3.65 4.42 2kpwA9 MET 39 H -0.06 0.04 -0.87 -0.55 8.47 7.03 2kpwA9 MET 39 HA -0.09 -0.01 0.26 -0.75 4.52 3.92 2kpwA9 MET 39 HB2 -0.20 0.03 -0.12 -0.04 2.15 1.82 2kpwA9 MET 39 HB3 -0.05 0.17 0.11 -0.04 2.03 2.23 2kpwA9 MET 39 HG2 -0.01 0.03 -0.33 -0.04 2.63 2.28 2kpwA9 MET 39 HG3 0.11 0.00 -0.43 -0.04 2.56 2.20 2kpwA9 MET 39 HE3 -0.43 0.01 -0.09 -0.04 2.10 1.55 2kpwA9 GLY 40 H 0.04 0.60 0.31 -0.55 8.43 8.83 2kpwA9 GLY 40 HA2 0.05 0.07 0.39 -0.51 4.01 4.00 2kpwA9 GLY 40 HA3 0.08 0.04 0.46 -0.51 4.01 4.08 2kpwA9 GLY 41 H 0.20 0.47 0.03 -0.55 8.43 8.59 2kpwA9 GLY 41 HA2 0.11 0.19 0.55 -0.51 4.01 4.36 2kpwA9 GLY 41 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 2kpwA9 TRP 42 H 0.37 0.21 0.09 -0.55 7.97 8.09 2kpwA9 TRP 42 HA 0.03 0.16 1.06 -0.75 4.62 5.12 2kpwA9 TRP 42 HB2 -0.09 -0.07 0.04 -0.04 3.23 3.07 2kpwA9 TRP 42 HB3 0.01 0.06 0.13 -0.04 3.23 3.39 2kpwA9 TRP 42 HD1 -0.07 -0.06 -0.22 -0.04 7.22 6.83 2kpwA9 TRP 42 HE1 -0.07 0.04 0.02 -0.04 10.20 10.15 2kpwA9 TRP 42 HE3 -0.05 0.03 -0.05 -0.04 7.59 7.48 2kpwA9 TRP 42 HZ2 -0.06 -0.10 0.03 -0.04 7.44 7.27 2kpwA9 TRP 42 HZ3 -0.04 0.02 -0.09 -0.04 7.13 6.98 2kpwA9 TRP 42 HH2 -0.05 0.09 -0.03 -0.04 7.19 7.16 2kpwA9 GLU 43 H 0.34 0.79 0.28 -0.55 8.60 9.47 2kpwA9 GLU 43 HA 0.13 0.20 0.79 -0.75 4.29 4.65 2kpwA9 GLU 43 HB2 0.05 0.05 -0.36 -0.04 2.09 1.78 2kpwA9 GLU 43 HB3 0.07 -0.00 -0.15 -0.04 1.99 1.85 2kpwA9 GLU 43 HG2 0.05 -0.03 -0.47 -0.04 2.34 1.85 2kpwA9 GLU 43 HG3 0.02 -0.07 -0.54 -0.04 2.34 1.71 2kpwA9 MET 44 H -0.00 0.72 0.21 -0.55 8.47 8.84 2kpwA9 MET 44 HA 0.15 0.23 0.90 -0.75 4.52 5.05 2kpwA9 MET 44 HB2 0.16 -0.01 0.01 -0.04 2.15 2.27 2kpwA9 MET 44 HB3 -0.14 -0.03 0.23 -0.04 2.03 2.05 2kpwA9 MET 44 HG2 -0.19 -0.01 -0.30 -0.04 2.63 2.08 2kpwA9 MET 44 HG3 -0.01 0.02 -0.15 -0.04 2.56 2.38 2kpwA9 MET 44 HE3 -1.00 -0.00 -0.04 -0.04 2.10 1.01 2kpwA9 ILE 45 H 0.05 0.78 0.26 -0.55 8.25 8.79 2kpwA9 ILE 45 HA 0.03 0.20 0.77 -0.75 4.18 4.43 2kpwA9 ILE 45 HB 0.02 -0.02 0.22 -0.04 1.89 2.07 2kpwA9 ILE 45 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 2kpwA9 ILE 45 HG13 0.04 -0.04 -0.20 -0.04 1.21 0.96 2kpwA9 ILE 45 HG23 0.01 -0.00 -0.26 -0.04 0.93 0.64 2kpwA9 ILE 45 HD13 0.05 -0.04 -0.23 -0.04 0.88 0.62 2kpwA9 ARG 46 H -0.01 0.76 0.24 -0.55 8.46 8.90 2kpwA9 ARG 46 HA -0.11 0.09 0.64 -0.75 4.34 4.21 2kpwA9 ARG 46 HB2 -0.33 -0.02 -0.02 -0.04 1.90 1.49 2kpwA9 ARG 46 HB3 -0.03 -0.03 0.18 -0.04 1.80 1.88 2kpwA9 ARG 46 HG2 -0.21 -0.00 -0.40 -0.04 1.67 1.02 2kpwA9 ARG 46 HG3 -0.30 0.01 -0.22 -0.04 1.67 1.12 2kpwA9 ARG 46 HD2 -0.50 -0.01 -0.12 -0.04 3.22 2.55 2kpwA9 ARG 46 HD3 0.05 -0.02 -0.10 -0.04 3.22 3.11 2kpwA9 LYS 47 H -0.06 0.70 0.24 -0.55 8.42 8.74 2kpwA9 LYS 47 HA -0.03 0.15 0.96 -0.75 4.32 4.64 2kpwA9 LYS 47 HB2 -0.02 0.10 0.25 -0.04 1.87 2.15 2kpwA9 LYS 47 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.73 2kpwA9 LYS 47 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.30 2kpwA9 LYS 47 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.31 2kpwA9 LYS 47 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 2kpwA9 LYS 47 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2kpwA9 LYS 47 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2kpwA9 LYS 47 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2kpwA9 ILE 48 H -0.06 0.66 0.20 -0.55 8.25 8.51 2kpwA9 ILE 48 HA -0.06 0.29 0.80 -0.75 4.18 4.45 2kpwA9 ILE 48 HB -0.20 -0.00 -0.22 -0.04 1.89 1.43 2kpwA9 ILE 48 HG12 -0.10 -0.06 -0.37 -0.04 1.49 0.92 2kpwA9 ILE 48 HG13 -0.09 0.01 -0.34 -0.04 1.21 0.75 2kpwA9 ILE 48 HG23 -0.20 -0.00 -0.12 -0.04 0.93 0.57 2kpwA9 ILE 48 HD13 -0.31 -0.01 -0.15 -0.04 0.88 0.37 2kpwA9 GLY 49 H -0.03 0.19 0.08 -0.55 8.43 8.12 2kpwA9 GLY 49 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 2kpwA9 GLY 49 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 2kpwA9 ASP 50 H -0.02 0.15 0.24 -0.55 8.40 8.23 2kpwA9 ASP 50 HA -0.01 0.19 0.77 -0.75 4.63 4.83 2kpwA9 ASP 50 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 2kpwA9 ASP 50 HB3 -0.00 0.02 0.20 -0.04 2.70 2.87 2kpwA9 THR 51 H -0.02 0.44 -0.17 -0.55 8.28 7.98 2kpwA9 THR 51 HA -0.01 0.12 0.55 -0.75 4.39 4.30 2kpwA9 THR 51 HB -0.01 0.08 -0.10 -0.04 4.32 4.25 2kpwA9 THR 51 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 2kpwA9 SER 52 H 0.01 0.20 0.06 -0.55 8.46 8.18 2kpwA9 SER 52 HA -0.00 0.38 0.70 -0.75 4.49 4.81 2kpwA9 SER 52 HB2 0.00 -0.00 -0.14 -0.04 3.95 3.77 2kpwA9 SER 52 HB3 -0.00 0.04 -0.16 -0.04 3.93 3.77 2kpwA9 VAL 53 H 0.06 0.51 0.18 -0.55 8.24 8.44 2kpwA9 VAL 53 HA 0.08 0.18 0.93 -0.75 4.13 4.56 2kpwA9 VAL 53 HB 0.10 0.03 -0.06 -0.04 2.12 2.14 2kpwA9 VAL 53 HG13 0.36 0.00 0.02 -0.04 0.97 1.31 2kpwA9 VAL 53 HG23 0.21 0.00 -0.17 -0.04 0.95 0.94 2kpwA9 SER 54 H 0.11 0.21 0.15 -0.55 8.46 8.37 2kpwA9 SER 54 HA 0.09 0.30 0.85 -0.75 4.49 4.99 2kpwA9 SER 54 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 2kpwA9 SER 54 HB3 0.05 -0.01 -0.18 -0.04 3.93 3.75 2kpwA9 TYR 55 H 0.14 0.66 0.21 -0.55 8.29 8.74 2kpwA9 TYR 55 HA 0.09 0.19 0.93 -0.75 4.56 5.02 2kpwA9 TYR 55 HB2 0.52 0.00 -0.04 -0.04 3.06 3.50 2kpwA9 TYR 55 HB3 -0.15 -0.01 0.17 -0.04 2.98 2.96 2kpwA9 TYR 55 HD2 -0.29 -0.01 -0.05 -0.04 7.15 6.76 2kpwA9 TYR 55 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 2kpwA9 LYS 56 H -0.16 0.22 0.05 -0.55 8.42 7.97 2kpwA9 LYS 56 HA -0.09 0.15 0.85 -0.75 4.32 4.47 2kpwA9 LYS 56 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 2kpwA9 LYS 56 HB3 -0.11 -0.02 0.15 -0.04 1.79 1.76 2kpwA9 LYS 56 HG2 -0.03 0.07 -0.17 -0.04 1.46 1.29 2kpwA9 LYS 56 HG3 0.01 0.10 -0.05 -0.04 1.46 1.48 2kpwA9 LYS 56 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 2kpwA9 LYS 56 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2kpwA9 LYS 56 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 2kpwA9 LYS 56 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2kpwA9 TYR 57 H 0.08 0.38 0.17 -0.55 8.29 8.37 2kpwA9 TYR 57 HA -0.28 -0.02 0.21 -0.75 4.56 3.71 2kpwA9 TYR 57 HB2 0.08 -0.13 0.03 -0.04 3.06 3.01 2kpwA9 TYR 57 HB3 0.02 0.04 -0.13 -0.04 2.98 2.87 2kpwA9 TYR 57 HD2 0.17 -0.01 -0.29 -0.04 7.15 6.98 2kpwA9 TYR 57 HE2 0.10 -0.01 -0.20 -0.04 6.85 6.70 2kpwA9 THR 58 H 0.12 0.10 0.14 -0.55 8.28 8.10 2kpwA9 THR 58 HA 0.05 0.18 0.85 -0.75 4.39 4.73 2kpwA9 THR 58 HB 0.06 0.07 0.07 -0.04 4.32 4.49 2kpwA9 THR 58 HG23 0.20 -0.02 0.10 -0.04 1.22 1.46 2kpwA9 SER 59 H 0.05 0.24 0.08 -0.55 8.46 8.29 2kpwA9 SER 59 HA -0.02 0.06 0.41 -0.75 4.49 4.18 2kpwA9 SER 59 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 2kpwA9 SER 59 HB3 0.03 0.03 0.24 -0.04 3.93 4.18 2kpwA9 ARG 60 H 0.10 0.57 0.21 -0.55 8.46 8.79 2kpwA9 ARG 60 HA 0.09 0.12 0.60 -0.75 4.34 4.40 2kpwA9 ARG 60 HB2 0.13 -0.00 0.11 -0.04 1.90 2.09 2kpwA9 ARG 60 HB3 0.15 -0.03 0.02 -0.04 1.80 1.90 2kpwA9 ARG 60 HG2 0.42 -0.05 0.00 -0.04 1.67 2.00 2kpwA9 ARG 60 HG3 0.26 -0.01 -0.20 -0.04 1.67 1.67 2kpwA9 ARG 60 HD2 0.20 -0.11 0.04 -0.04 3.22 3.31 2kpwA9 ARG 60 HD3 0.15 0.39 0.03 -0.04 3.22 3.75 2kpwA9 TYR 61 H -0.01 0.13 -0.05 -0.55 8.29 7.81 2kpwA9 TYR 61 HA 0.02 0.14 0.39 -0.75 4.56 4.36 2kpwA9 TYR 61 HB2 0.02 -0.05 0.11 -0.04 3.06 3.10 2kpwA9 TYR 61 HB3 0.03 0.16 -0.10 -0.04 2.98 3.03 2kpwA9 TYR 61 HD2 0.03 0.08 -0.21 -0.04 7.15 7.01 2kpwA9 TYR 61 HE2 0.04 0.03 -0.21 -0.04 6.85 6.67 2kpwA9 VAL 62 H 0.13 0.16 0.07 -0.55 8.24 8.04 2kpwA9 VAL 62 HA -0.14 0.15 0.69 -0.75 4.13 4.07 2kpwA9 VAL 62 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2kpwA9 VAL 62 HG13 -0.03 -0.01 -0.44 -0.04 0.97 0.45 2kpwA9 VAL 62 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2kpwA9 LEU 63 H -0.23 0.38 0.16 -0.55 8.37 8.13 2kpwA9 LEU 63 HA -0.01 0.07 0.57 -0.75 4.35 4.23 2kpwA9 LEU 63 HB2 -0.31 0.00 0.07 -0.04 1.64 1.35 2kpwA9 LEU 63 HB3 -0.21 -0.00 0.27 -0.04 1.64 1.65 2kpwA9 LEU 63 HG -0.12 0.04 -0.04 -0.04 1.64 1.48 2kpwA9 LEU 63 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2kpwA9 LEU 63 HD23 -0.29 -0.03 -0.04 -0.04 0.89 0.49 2kpwA9 LYS 64 H 0.05 0.31 0.17 -0.55 8.42 8.40 2kpwA9 LYS 64 HA -0.01 -0.06 0.28 -0.75 4.32 3.77 2kpwA9 LYS 64 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 2kpwA9 LYS 64 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2kpwA9 LYS 64 HG2 0.01 -0.06 -0.06 -0.04 1.46 1.32 2kpwA9 LYS 64 HG3 0.05 0.22 0.04 -0.04 1.46 1.72 2kpwA9 LYS 64 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2kpwA9 LYS 64 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2kpwA9 LYS 64 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2kpwA9 LYS 64 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 2kpwA9 ALA 65 H -0.01 0.06 0.02 -0.55 8.40 7.93 2kpwA9 ALA 65 HA -0.03 0.05 0.26 -0.75 4.34 3.87 2kpwA9 ALA 65 HB3 -0.01 0.08 -0.18 -0.04 1.41 1.25 2kpwA9 GLY 66 H -0.03 0.56 0.38 -0.55 8.43 8.80 2kpwA9 GLY 66 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.89 2kpwA9 GLY 66 HA3 -0.01 0.14 0.78 -0.51 4.01 4.41 2kpwA9 GLN 67 H -0.01 0.37 -0.19 -0.55 8.47 8.09 2kpwA9 GLN 67 HA -0.00 0.08 0.49 -0.75 4.36 4.18 2kpwA9 GLN 67 HB2 0.02 0.01 -0.02 -0.04 2.15 2.11 2kpwA9 GLN 67 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 2kpwA9 GLN 67 HG2 0.06 -0.01 -0.05 -0.04 2.40 2.35 2kpwA9 GLN 67 HG3 0.04 -0.00 -0.32 -0.04 2.39 2.07 2kpwA9 GLN 67 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2kpwA9 GLN 67 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2kpwA9 THR 68 H -0.00 0.17 0.12 -0.55 8.28 8.02 2kpwA9 THR 68 HA -0.04 0.03 0.88 -0.75 4.39 4.51 2kpwA9 THR 68 HB -0.03 0.17 0.09 -0.04 4.32 4.50 2kpwA9 THR 68 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 2kpwA9 VAL 69 H -0.04 0.12 -0.12 -0.55 8.24 7.66 2kpwA9 VAL 69 HA 0.05 0.20 0.56 -0.75 4.13 4.19 2kpwA9 VAL 69 HB 0.08 0.08 0.01 -0.04 2.12 2.26 2kpwA9 VAL 69 HG13 -0.12 -0.03 -0.01 -0.04 0.97 0.78 2kpwA9 VAL 69 HG23 0.14 -0.02 -0.23 -0.04 0.95 0.79 2kpwA9 THR 70 H -0.02 0.17 0.27 -0.55 8.28 8.15 2kpwA9 THR 70 HA -0.20 0.09 0.89 -0.75 4.39 4.42 2kpwA9 THR 70 HB -0.50 -0.05 0.13 -0.04 4.32 3.86 2kpwA9 THR 70 HG23 -1.30 -0.01 -0.29 -0.04 1.22 -0.42 2kpwA9 ILE 71 H -0.14 0.76 0.30 -0.55 8.25 8.61 2kpwA9 ILE 71 HA 0.03 0.28 0.85 -0.75 4.18 4.58 2kpwA9 ILE 71 HB -0.08 -0.03 0.31 -0.04 1.89 2.05 2kpwA9 ILE 71 HG12 0.03 0.06 0.02 -0.04 1.49 1.56 2kpwA9 ILE 71 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.12 2kpwA9 ILE 71 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.55 2kpwA9 ILE 71 HD13 0.22 -0.00 -0.13 -0.04 0.88 0.93 2kpwA9 TRP 72 H 0.22 0.68 0.35 -0.55 7.97 8.68 2kpwA9 TRP 72 HA 0.19 0.11 0.72 -0.75 4.62 4.88 2kpwA9 TRP 72 HB2 0.08 -0.05 0.14 -0.04 3.23 3.37 2kpwA9 TRP 72 HB3 0.08 0.04 -0.10 -0.04 3.23 3.21 2kpwA9 TRP 72 HD1 0.03 0.02 -0.10 -0.04 7.22 7.13 2kpwA9 TRP 72 HE1 -0.05 -0.05 -0.00 -0.04 10.20 10.05 2kpwA9 TRP 72 HE3 0.05 0.09 -0.06 -0.04 7.59 7.62 2kpwA9 TRP 72 HZ2 -0.20 0.01 -0.03 -0.04 7.44 7.18 2kpwA9 TRP 72 HZ3 -0.22 -0.00 -0.05 -0.04 7.13 6.82 2kpwA9 TRP 72 HH2 -0.41 0.01 -0.03 -0.04 7.19 6.71 2kpwA9 ALA 73 H 0.39 0.49 0.24 -0.55 8.40 8.97 2kpwA9 ALA 73 HA 0.68 0.05 0.35 -0.75 4.34 4.67 2kpwA9 ALA 73 HB3 0.59 0.04 -0.08 -0.04 1.41 1.91 2kpwA9 ALA 74 H 0.26 0.38 0.43 -0.55 8.40 8.92 2kpwA9 ALA 74 HA 0.06 -0.02 0.28 -0.75 4.34 3.91 2kpwA9 ALA 74 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 2kpwA9 ASN 75 H 0.10 0.41 0.58 -0.55 8.53 9.07 2kpwA9 ASN 75 HA 0.03 0.04 0.72 -0.75 4.76 4.80 2kpwA9 ASN 75 HB2 0.06 -0.00 0.34 -0.04 2.88 3.24 2kpwA9 ASN 75 HB3 0.03 0.00 0.10 -0.04 2.79 2.88 2kpwA9 ASN 75 HD21 0.04 0.05 0.12 -0.04 7.03 7.20 2kpwA9 ASN 75 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2kpwA9 ALA 76 H 0.00 0.13 0.16 -0.55 8.40 8.15 2kpwA9 ALA 76 HA 0.05 0.17 0.58 -0.75 4.34 4.39 2kpwA9 ALA 76 HB3 0.17 0.03 -0.15 -0.04 1.41 1.43 2kpwA9 GLY 77 H -0.06 0.01 0.13 -0.55 8.43 7.96 2kpwA9 GLY 77 HA2 -0.09 0.03 0.37 -0.51 4.01 3.80 2kpwA9 GLY 77 HA3 -0.14 0.11 0.42 -0.51 4.01 3.89 2kpwA9 VAL 78 H -0.41 0.23 -0.83 -0.55 8.24 6.68 2kpwA9 VAL 78 HA -0.32 -0.00 0.33 -0.75 4.13 3.39 2kpwA9 VAL 78 HB -0.68 -0.02 -0.05 -0.04 2.12 1.34 2kpwA9 VAL 78 HG13 -0.37 0.03 -0.05 -0.04 0.97 0.54 2kpwA9 VAL 78 HG23 -1.56 0.05 0.01 -0.04 0.95 -0.59 2kpwA9 THR 79 H -0.17 0.03 0.10 -0.55 8.28 7.69 2kpwA9 THR 79 HA -0.07 0.12 0.34 -0.75 4.39 4.02 2kpwA9 THR 79 HB -0.07 0.03 0.08 -0.04 4.32 4.32 2kpwA9 THR 79 HG23 -0.07 0.00 -0.24 -0.04 1.22 0.88 2kpwA9 ALA 80 H -0.03 0.12 0.04 -0.55 8.40 7.99 2kpwA9 ALA 80 HA 0.01 0.06 0.29 -0.75 4.34 3.95 2kpwA9 ALA 80 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 2kpwA9 SER 81 H 0.02 0.49 0.30 -0.55 8.46 8.73 2kpwA9 SER 81 HA 0.10 -0.14 0.37 -0.75 4.49 4.07 2kpwA9 SER 81 HB2 0.08 0.19 -0.07 -0.04 3.95 4.11 2kpwA9 SER 81 HB3 0.12 0.12 0.12 -0.04 3.93 4.26 2kpwA9 PRO 82 HA -0.07 0.11 0.30 -0.51 4.44 4.27 2kpwA9 PRO 82 HB2 -0.14 0.13 -0.15 -0.04 2.28 2.08 2kpwA9 PRO 82 HB3 -0.11 0.32 -0.77 -0.04 2.02 1.42 2kpwA9 PRO 82 HG2 0.10 -0.11 -0.05 -0.04 2.03 1.92 2kpwA9 PRO 82 HG3 -0.02 0.10 -0.08 -0.04 2.03 1.99 2kpwA9 PRO 82 HD2 0.12 0.02 -0.24 -0.04 3.68 3.54 2kpwA9 PRO 82 HD3 0.01 0.15 -0.10 -0.04 3.65 3.68 2kpwA9 PRO 83 HA -0.36 0.06 0.22 -0.51 4.44 3.86 2kpwA9 PRO 83 HB2 -0.09 -0.01 0.21 -0.04 2.28 2.35 2kpwA9 PRO 83 HB3 -0.08 0.03 0.14 -0.04 2.02 2.07 2kpwA9 PRO 83 HG2 -0.04 0.06 0.02 -0.04 2.03 2.03 2kpwA9 PRO 83 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 2kpwA9 PRO 83 HD2 -0.02 0.24 -0.43 -0.04 3.68 3.43 2kpwA9 PRO 83 HD3 -0.06 0.06 0.22 -0.04 3.65 3.83 2kpwA9 THR 84 H -0.92 0.29 -0.27 -0.55 8.28 6.82 2kpwA9 THR 84 HA -0.16 0.01 0.18 -0.75 4.39 3.66 2kpwA9 THR 84 HB -0.07 0.16 0.20 -0.04 4.32 4.57 2kpwA9 THR 84 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2kpwA9 ASP 85 H -0.02 0.14 -0.00 -0.55 8.40 7.97 2kpwA9 ASP 85 HA 0.12 0.06 0.87 -0.75 4.63 4.93 2kpwA9 ASP 85 HB2 0.42 0.01 0.06 -0.04 2.71 3.16 2kpwA9 ASP 85 HB3 0.21 0.34 0.36 -0.04 2.70 3.58 2kpwA9 LEU 86 H 0.21 0.61 0.23 -0.55 8.37 8.87 2kpwA9 LEU 86 HA 0.22 0.17 0.77 -0.75 4.35 4.76 2kpwA9 LEU 86 HB2 0.26 -0.07 -0.07 -0.04 1.64 1.72 2kpwA9 LEU 86 HB3 0.27 0.04 -0.08 -0.04 1.64 1.83 2kpwA9 LEU 86 HG 0.41 -0.04 -0.55 -0.04 1.64 1.42 2kpwA9 LEU 86 HD13 0.41 -0.02 -0.11 -0.04 0.93 1.18 2kpwA9 LEU 86 HD23 0.36 0.05 0.05 -0.04 0.89 1.31 2kpwA9 ILE 87 H 0.19 0.19 0.18 -0.55 8.25 8.26 2kpwA9 ILE 87 HA 0.33 0.13 0.97 -0.75 4.18 4.85 2kpwA9 ILE 87 HB 0.11 -0.03 0.18 -0.04 1.89 2.11 2kpwA9 ILE 87 HG12 0.03 0.20 -0.01 -0.04 1.49 1.66 2kpwA9 ILE 87 HG13 0.15 0.01 -0.01 -0.04 1.21 1.33 2kpwA9 ILE 87 HG23 0.09 0.00 -0.18 -0.04 0.93 0.80 2kpwA9 ILE 87 HD13 0.13 -0.07 -0.16 -0.04 0.88 0.73 2kpwA9 TRP 88 H 0.34 0.73 0.31 -0.55 7.97 8.80 2kpwA9 TRP 88 HA -0.35 0.07 0.62 -0.75 4.62 4.20 2kpwA9 TRP 88 HB2 -0.12 -0.01 -0.07 -0.04 3.23 2.99 2kpwA9 TRP 88 HB3 0.01 0.05 0.07 -0.04 3.23 3.32 2kpwA9 TRP 88 HD1 -1.06 0.04 -0.00 -0.04 7.22 6.15 2kpwA9 TRP 88 HE1 -0.07 0.04 -0.10 -0.04 10.20 10.03 2kpwA9 TRP 88 HE3 0.13 -0.01 -0.09 -0.04 7.59 7.59 2kpwA9 TRP 88 HZ2 -0.04 0.03 -0.13 -0.04 7.44 7.26 2kpwA9 TRP 88 HZ3 0.04 0.08 -0.16 -0.04 7.13 7.04 2kpwA9 TRP 88 HH2 -0.12 0.03 -0.11 -0.04 7.19 6.94 2kpwA9 LYS 89 H -0.19 0.22 0.18 -0.55 8.42 8.07 2kpwA9 LYS 89 HA -0.17 0.16 0.48 -0.75 4.32 4.03 2kpwA9 LYS 89 HB2 -0.06 0.00 0.06 -0.04 1.87 1.82 2kpwA9 LYS 89 HB3 -0.08 0.03 0.10 -0.04 1.79 1.79 2kpwA9 LYS 89 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.33 2kpwA9 LYS 89 HG3 0.00 0.06 -0.12 -0.04 1.46 1.36 2kpwA9 LYS 89 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2kpwA9 LYS 89 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2kpwA9 LYS 89 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2kpwA9 LYS 89 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2kpwA9 ASN 90 H -1.13 -0.01 -0.26 -0.55 8.53 6.59 2kpwA9 ASN 90 HA -0.32 0.13 0.48 -0.75 4.76 4.30 2kpwA9 ASN 90 HB2 -1.25 -0.04 -0.01 -0.04 2.88 1.54 2kpwA9 ASN 90 HB3 -0.24 0.02 -0.05 -0.04 2.79 2.48 2kpwA9 ASN 90 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 2kpwA9 ASN 90 HD22 0.17 0.02 -0.00 -0.04 7.74 7.89 2kpwA9 GLN 91 H -1.67 0.14 -0.16 -0.55 8.47 6.23 2kpwA9 GLN 91 HA -0.32 0.15 0.59 -0.75 4.36 4.03 2kpwA9 GLN 91 HB2 -0.43 -0.01 -0.31 -0.04 2.15 1.35 2kpwA9 GLN 91 HB3 -0.53 -0.00 -0.12 -0.04 2.02 1.32 2kpwA9 GLN 91 HG2 -0.00 0.09 -0.00 -0.04 2.40 2.44 2kpwA9 GLN 91 HG3 -0.10 0.02 0.06 -0.04 2.39 2.33 2kpwA9 GLN 91 HE21 0.05 0.04 -0.06 -0.04 6.97 6.95 2kpwA9 GLN 91 HE22 -0.04 -0.04 -0.07 -0.04 7.69 7.50 2kpwA9 ASN 92 H -0.05 0.09 0.05 -0.55 8.53 8.08 2kpwA9 ASN 92 HA 0.06 0.15 0.39 -0.75 4.76 4.60 2kpwA9 ASN 92 HB2 0.06 0.05 0.03 -0.04 2.88 2.98 2kpwA9 ASN 92 HB3 0.06 -0.04 0.20 -0.04 2.79 2.97 2kpwA9 ASN 92 HD21 0.01 -0.05 0.01 -0.04 7.03 6.95 2kpwA9 ASN 92 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.62 2kpwA9 SER 93 H 0.14 0.02 0.34 -0.55 8.46 8.42 2kpwA9 SER 93 HA 0.21 0.02 0.63 -0.75 4.49 4.59 2kpwA9 SER 93 HB2 0.10 0.20 0.38 -0.04 3.95 4.58 2kpwA9 SER 93 HB3 0.06 -0.14 0.28 -0.04 3.93 4.09 2kpwA9 TRP 94 H 0.02 0.28 0.35 -0.55 7.97 8.07 2kpwA9 TRP 94 HA 0.04 0.14 0.72 -0.75 4.62 4.77 2kpwA9 TRP 94 HB2 0.04 -0.15 0.11 -0.04 3.23 3.20 2kpwA9 TRP 94 HB3 0.08 0.06 0.02 -0.04 3.23 3.35 2kpwA9 TRP 94 HD1 0.02 -0.10 -0.11 -0.04 7.22 7.00 2kpwA9 TRP 94 HE1 -0.00 0.07 -0.06 -0.04 10.20 10.17 2kpwA9 TRP 94 HE3 0.18 0.20 0.08 -0.04 7.59 8.00 2kpwA9 TRP 94 HZ2 -0.05 0.03 -0.09 -0.04 7.44 7.29 2kpwA9 TRP 94 HZ3 0.22 -0.02 -0.18 -0.04 7.13 7.10 2kpwA9 TRP 94 HH2 -0.05 -0.06 -0.23 -0.04 7.19 6.80 2kpwA9 GLY 95 H 0.34 0.07 0.05 -0.55 8.43 8.34 2kpwA9 GLY 95 HA2 -0.08 0.40 0.65 -0.51 4.01 4.47 2kpwA9 GLY 95 HA3 0.02 0.00 0.43 -0.51 4.01 3.95 2kpwA9 THR 96 H 0.18 0.40 0.13 -0.55 8.28 8.44 2kpwA9 THR 96 HA 0.09 0.09 0.52 -0.75 4.39 4.33 2kpwA9 THR 96 HB 0.13 0.20 0.01 -0.04 4.32 4.62 2kpwA9 THR 96 HG23 0.26 -0.00 -0.16 -0.04 1.22 1.28 2kpwA9 GLY 97 H 0.06 0.14 0.16 -0.55 8.43 8.25 2kpwA9 GLY 97 HA2 0.08 0.24 0.75 -0.51 4.01 4.57 2kpwA9 GLY 97 HA3 0.04 0.01 0.35 -0.51 4.01 3.91 2kpwA9 GLU 98 H 0.07 -0.02 -0.20 -0.55 8.60 7.90 2kpwA9 GLU 98 HA 0.01 0.09 0.46 -0.75 4.29 4.11 2kpwA9 GLU 98 HB2 0.03 0.02 -0.05 -0.04 2.09 2.04 2kpwA9 GLU 98 HB3 0.01 -0.01 0.04 -0.04 1.99 1.98 2kpwA9 GLU 98 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 2kpwA9 GLU 98 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 2kpwA9 ASP 99 H 0.01 0.12 0.15 -0.55 8.40 8.14 2kpwA9 ASP 99 HA 0.06 0.01 0.39 -0.75 4.63 4.33 2kpwA9 ASP 99 HB2 0.02 -0.02 0.24 -0.04 2.71 2.90 2kpwA9 ASP 99 HB3 0.02 0.03 0.17 -0.04 2.70 2.89 2kpwA9 VAL 100 H 0.05 0.35 0.35 -0.55 8.24 8.44 2kpwA9 VAL 100 HA -0.11 0.21 0.82 -0.75 4.13 4.29 2kpwA9 VAL 100 HB -0.10 0.03 0.03 -0.04 2.12 2.05 2kpwA9 VAL 100 HG13 0.20 0.01 0.09 -0.04 0.97 1.22 2kpwA9 VAL 100 HG23 -0.29 -0.01 -0.14 -0.04 0.95 0.47 2kpwA9 LYS 101 H -0.04 0.82 0.10 -0.55 8.42 8.74 2kpwA9 LYS 101 HA -0.01 0.14 0.65 -0.75 4.32 4.35 2kpwA9 LYS 101 HB2 0.01 -0.09 -0.02 -0.04 1.87 1.72 2kpwA9 LYS 101 HB3 -0.01 0.06 0.20 -0.04 1.79 2.00 2kpwA9 LYS 101 HG2 -0.00 -0.01 -0.24 -0.04 1.46 1.16 2kpwA9 LYS 101 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.19 2kpwA9 LYS 101 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2kpwA9 LYS 101 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.54 2kpwA9 LYS 101 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 2kpwA9 LYS 101 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.81 2kpwA9 VAL 102 H -0.02 0.66 0.43 -0.55 8.24 8.75 2kpwA9 VAL 102 HA -0.06 0.16 0.76 -0.75 4.13 4.24 2kpwA9 VAL 102 HB -0.03 -0.02 0.14 -0.04 2.12 2.18 2kpwA9 VAL 102 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.58 2kpwA9 VAL 102 HG23 -0.09 0.03 -0.10 -0.04 0.95 0.74 2kpwA9 ILE 103 H -0.01 0.73 0.33 -0.55 8.25 8.75 2kpwA9 ILE 103 HA 0.03 0.15 1.00 -0.75 4.18 4.61 2kpwA9 ILE 103 HB 0.02 -0.07 0.19 -0.04 1.89 2.00 2kpwA9 ILE 103 HG12 -0.00 0.16 -0.01 -0.04 1.49 1.60 2kpwA9 ILE 103 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.13 2kpwA9 ILE 103 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 2kpwA9 ILE 103 HD13 0.01 0.00 -0.20 -0.04 0.88 0.64 2kpwA9 LEU 104 H 0.07 0.73 0.41 -0.55 8.37 9.04 2kpwA9 LEU 104 HA 0.20 0.17 0.93 -0.75 4.35 4.89 2kpwA9 LEU 104 HB2 0.17 -0.04 0.29 -0.04 1.64 2.02 2kpwA9 LEU 104 HB3 0.37 0.02 0.04 -0.04 1.64 2.03 2kpwA9 LEU 104 HG 0.07 0.03 -0.13 -0.04 1.64 1.57 2kpwA9 LEU 104 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.70 2kpwA9 LEU 104 HD23 0.14 -0.00 -0.15 -0.04 0.89 0.84 2kpwA9 LYS 105 H 0.20 0.65 0.43 -0.55 8.42 9.14 2kpwA9 LYS 105 HA -0.06 0.21 0.99 -0.75 4.32 4.71 2kpwA9 LYS 105 HB2 0.02 -0.00 -0.06 -0.04 1.87 1.79 2kpwA9 LYS 105 HB3 -0.05 -0.03 -0.17 -0.04 1.79 1.50 2kpwA9 LYS 105 HG2 -0.00 -0.04 -0.35 -0.04 1.46 1.02 2kpwA9 LYS 105 HG3 0.04 -0.01 -0.49 -0.04 1.46 0.95 2kpwA9 LYS 105 HD2 0.01 -0.01 -0.19 -0.04 1.69 1.45 2kpwA9 LYS 105 HD3 -0.02 0.06 -0.37 -0.04 1.68 1.31 2kpwA9 LYS 105 HE2 0.00 -0.03 -0.15 -0.04 2.99 2.77 2kpwA9 LYS 105 HE3 0.01 -0.02 -0.15 -0.04 2.99 2.79 2kpwA9 ASN 106 H -0.26 0.52 0.28 -0.55 8.53 8.53 2kpwA9 ASN 106 HA -0.58 0.22 1.11 -0.75 4.76 4.75 2kpwA9 ASN 106 HB2 -0.35 -0.06 0.14 -0.04 2.88 2.57 2kpwA9 ASN 106 HB3 -0.45 -0.02 0.26 -0.04 2.79 2.54 2kpwA9 ASN 106 HD21 -1.28 0.10 0.09 -0.04 7.03 5.89 2kpwA9 ASN 106 HD22 -1.68 -0.03 -0.01 -0.04 7.74 5.98 2kpwA9 SER 107 H -0.22 0.54 0.28 -0.55 8.46 8.51 2kpwA9 SER 107 HA -0.05 0.07 0.11 -0.75 4.49 3.87 2kpwA9 SER 107 HB2 -0.05 0.03 0.12 -0.04 3.95 4.01 2kpwA9 SER 107 HB3 -0.07 -0.03 0.06 -0.04 3.93 3.86 2kpwA9 GLN 108 H -0.12 0.04 -0.25 -0.55 8.47 7.60 2kpwA9 GLN 108 HA -0.05 0.15 0.45 -0.75 4.36 4.16 2kpwA9 GLN 108 HB2 -0.09 -0.06 -0.01 -0.04 2.15 1.95 2kpwA9 GLN 108 HB3 -0.06 0.05 0.09 -0.04 2.02 2.07 2kpwA9 GLN 108 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 2kpwA9 GLN 108 HG3 -0.08 -0.06 0.01 -0.04 2.39 2.21 2kpwA9 GLN 108 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2kpwA9 GLN 108 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 2kpwA9 GLY 109 H -0.08 0.43 -0.60 -0.55 8.43 7.62 2kpwA9 GLY 109 HA2 -0.04 0.04 0.19 -0.51 4.01 3.68 2kpwA9 GLY 109 HA3 -0.04 0.12 0.52 -0.51 4.01 4.10 2kpwA9 GLU 110 H -0.11 0.00 -0.08 -0.55 8.60 7.86 2kpwA9 GLU 110 HA -0.06 0.20 0.82 -0.75 4.29 4.50 2kpwA9 GLU 110 HB2 -0.09 0.11 -0.01 -0.04 2.09 2.06 2kpwA9 GLU 110 HB3 -0.08 0.06 -0.09 -0.04 1.99 1.83 2kpwA9 GLU 110 HG2 -0.18 -0.18 0.06 -0.04 2.34 2.00 2kpwA9 GLU 110 HG3 -0.21 0.02 0.00 -0.04 2.34 2.11 2kpwA9 GLU 111 H -0.04 0.16 0.14 -0.55 8.60 8.32 2kpwA9 GLU 111 HA -0.02 0.09 0.51 -0.75 4.29 4.12 2kpwA9 GLU 111 HB2 -0.01 0.01 0.03 -0.04 2.09 2.07 2kpwA9 GLU 111 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2kpwA9 GLU 111 HG2 0.01 0.04 -0.30 -0.04 2.34 2.05 2kpwA9 GLU 111 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 2kpwA9 VAL 112 H 0.03 0.67 0.43 -0.55 8.24 8.81 2kpwA9 VAL 112 HA 0.01 0.16 0.95 -0.75 4.13 4.50 2kpwA9 VAL 112 HB 0.23 -0.03 0.17 -0.04 2.12 2.45 2kpwA9 VAL 112 HG13 0.21 -0.00 -0.05 -0.04 0.97 1.09 2kpwA9 VAL 112 HG23 -0.25 -0.01 -0.10 -0.04 0.95 0.55 2kpwA9 ALA 113 H 0.11 0.27 0.37 -0.55 8.40 8.60 2kpwA9 ALA 113 HA 0.04 0.19 0.82 -0.75 4.34 4.63 2kpwA9 ALA 113 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2kpwA9 GLN 114 H 0.02 0.28 0.26 -0.55 8.47 8.48 2kpwA9 GLN 114 HA 0.02 0.26 0.88 -0.75 4.36 4.76 2kpwA9 GLN 114 HB2 0.01 0.04 0.03 -0.04 2.15 2.19 2kpwA9 GLN 114 HB3 0.02 -0.01 -0.07 -0.04 2.02 1.91 2kpwA9 GLN 114 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.27 2kpwA9 GLN 114 HG3 0.01 0.01 -0.15 -0.04 2.39 2.21 2kpwA9 GLN 114 HE21 0.01 -0.01 -0.14 -0.04 6.97 6.79 2kpwA9 GLN 114 HE22 0.01 0.01 -0.08 -0.04 7.69 7.58 2kpwA9 ARG 115 H 0.00 0.56 0.32 -0.55 8.46 8.79 2kpwA9 ARG 115 HA -0.00 0.07 0.53 -0.75 4.34 4.19 2kpwA9 ARG 115 HB2 -0.01 0.14 -0.10 -0.04 1.90 1.89 2kpwA9 ARG 115 HB3 -0.01 -0.06 -0.05 -0.04 1.80 1.64 2kpwA9 ARG 115 HG2 -0.01 0.13 0.03 -0.04 1.67 1.78 2kpwA9 ARG 115 HG3 -0.02 -0.02 0.16 -0.04 1.67 1.75 2kpwA9 ARG 115 HD2 -0.02 -0.10 -0.14 -0.04 3.22 2.92 2kpwA9 ARG 115 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2kpwA9 SER 116 H -0.00 0.17 0.11 -0.55 8.46 8.20 2kpwA9 SER 116 HA 0.02 0.43 0.70 -0.75 4.49 4.88 2kpwA9 SER 116 HB2 0.05 -0.17 -0.09 -0.04 3.95 3.69 2kpwA9 SER 116 HB3 0.02 0.01 -0.24 -0.04 3.93 3.69 2kpwA9 THR 117 H 0.08 0.08 0.03 -0.55 8.28 7.91 2kpwA9 THR 117 HA 0.06 0.09 0.45 -0.75 4.39 4.25 2kpwA9 THR 117 HB 0.14 0.04 0.01 -0.04 4.32 4.47 2kpwA9 THR 117 HG23 0.12 0.01 0.01 -0.04 1.22 1.31 2kpwA9 VAL 118 H 0.00 0.29 0.33 -0.55 8.24 8.32 2kpwA9 VAL 118 HA -0.19 0.04 0.56 -0.75 4.13 3.78 2kpwA9 VAL 118 HB -0.05 -0.01 0.31 -0.04 2.12 2.33 2kpwA9 VAL 118 HG13 -0.13 -0.01 0.09 -0.04 0.97 0.89 2kpwA9 VAL 118 HG23 -0.05 0.05 0.15 -0.04 0.95 1.05 2kpwA9 PHE 119 H -0.29 0.38 0.27 -0.55 8.34 8.14 2kpwA9 PHE 119 HA 0.00 0.09 0.42 -0.75 4.62 4.37 2kpwA9 PHE 119 HB2 0.00 -0.02 0.21 -0.04 3.15 3.30 2kpwA9 PHE 119 HB3 0.01 0.04 0.10 -0.04 3.06 3.17 2kpwA9 PHE 119 HD2 0.01 0.12 0.08 -0.04 7.28 7.44 2kpwA9 PHE 119 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 2kpwA9 PHE 119 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2kpwA9 LYS 120 H -0.16 0.26 -0.91 -0.55 8.42 7.05 2kpwA9 LYS 120 HA -0.01 0.14 0.85 -0.75 4.32 4.54 2kpwA9 LYS 120 HB2 -0.30 -0.02 -0.25 -0.04 1.87 1.25 2kpwA9 LYS 120 HB3 -0.19 -0.02 -0.07 -0.04 1.79 1.47 2kpwA9 LYS 120 HG2 -0.05 0.09 -0.14 -0.04 1.46 1.32 2kpwA9 LYS 120 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 2kpwA9 LYS 120 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.46 2kpwA9 LYS 120 HD3 -0.08 -0.01 -0.10 -0.04 1.68 1.46 2kpwA9 LYS 120 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2kpwA9 LYS 120 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2kpwA9 THR 121 H -0.01 0.16 0.11 -0.55 8.28 7.99 2kpwA9 THR 121 HA -0.02 0.15 0.78 -0.75 4.39 4.55 2kpwA9 THR 121 HB -0.00 0.02 0.04 -0.04 4.32 4.34 2kpwA9 THR 121 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 2kpwA9 THR 122 H -0.02 0.22 0.10 -0.55 8.28 8.02 2kpwA9 THR 122 HA -0.02 0.25 0.70 -0.75 4.39 4.57 2kpwA9 THR 122 HB -0.03 0.03 -0.11 -0.04 4.32 4.16 2kpwA9 THR 122 HG23 -0.03 0.02 0.07 -0.04 1.22 1.23