============================================================================= 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 -12.821 -23.102 -19.037 -99.200 -91.000 HIS 4 0.900 -9.690 -17.972 -15.639 -99.200 -91.000 HIS 5 0.900 -16.962 -17.380 -18.506 -99.200 -91.000 HIS 6 0.900 -13.712 -10.014 -12.140 -99.200 -91.000 HIS 7 0.900 -19.464 -14.834 -12.966 -99.200 -91.000 HIS 8 0.900 -21.816 -8.070 -11.708 -99.200 -91.000 HIS 10 0.900 -20.426 -7.288 -2.687 -99.200 -91.000 PHE 26 1.000 10.042 -1.137 1.694 -99.200 -91.000 TRP 42 1.040 -8.404 -3.858 -1.464 -99.200 -91.000 TRP6 42 1.020 -10.207 -3.617 0.034 -99.200 -91.000 TYR 55 0.840 -0.937 0.464 -7.558 -99.200 -91.000 TYR 57 0.840 -3.363 -1.383 -3.640 -99.200 -91.000 TYR 61 0.840 -1.103 -10.917 -7.005 -99.200 -91.000 TRP 72 1.040 8.800 -3.749 -3.476 -99.200 -91.000 TRP6 72 1.020 10.805 -3.553 -2.247 -99.200 -91.000 TRP 88 1.040 2.082 4.231 -7.037 -99.200 -91.000 TRP6 88 1.020 2.264 5.677 -5.183 -99.200 -91.000 TRP 94 1.040 8.383 8.459 -0.454 -99.200 -91.000 TRP6 94 1.020 7.500 6.356 -1.056 -99.200 -91.000 PHE 119 1.000 4.896 11.985 14.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA2 MET 1 HA -0.02 -0.13 0.17 -0.75 4.52 3.79 2kpwA2 MET 1 HB2 0.00 0.02 0.02 -0.04 2.15 2.16 2kpwA2 MET 1 HB3 0.00 -0.05 -0.02 -0.04 2.03 1.92 2kpwA2 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.64 2kpwA2 MET 1 HG3 0.01 0.00 0.01 -0.04 2.56 2.55 2kpwA2 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2kpwA2 GLY 2 H -0.05 0.02 0.04 -0.55 8.43 7.89 2kpwA2 GLY 2 HA2 -0.21 -0.10 0.42 -0.51 4.01 3.61 2kpwA2 GLY 2 HA3 -0.54 0.16 0.54 -0.51 4.01 3.66 2kpwA2 HIS 3 H -0.10 0.07 0.10 -0.55 8.41 7.93 2kpwA2 HIS 3 HA -0.21 0.14 0.23 -0.75 4.63 4.03 2kpwA2 HIS 3 HB2 -0.15 0.02 0.08 -0.04 3.26 3.17 2kpwA2 HIS 3 HB3 -0.08 -0.00 0.08 -0.04 3.20 3.15 2kpwA2 HIS 3 HD2 -0.05 -0.03 0.08 -0.04 6.97 6.92 2kpwA2 HIS 3 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2kpwA2 HIS 4 H -0.72 -0.09 -0.60 -0.55 8.41 6.46 2kpwA2 HIS 4 HA -0.29 -0.03 0.52 -0.75 4.63 4.08 2kpwA2 HIS 4 HB2 -0.10 0.03 -0.07 -0.04 3.26 3.07 2kpwA2 HIS 4 HB3 -0.23 -0.05 0.04 -0.04 3.20 2.91 2kpwA2 HIS 4 HD2 -0.17 -0.07 0.00 -0.04 6.97 6.69 2kpwA2 HIS 4 HE1 -0.03 0.04 0.04 -0.04 7.75 7.77 2kpwA2 HIS 5 H -0.09 0.07 0.18 -0.55 8.41 8.02 2kpwA2 HIS 5 HA -0.03 0.17 0.62 -0.75 4.63 4.64 2kpwA2 HIS 5 HB2 -0.14 -0.07 0.10 -0.04 3.26 3.11 2kpwA2 HIS 5 HB3 -0.26 0.02 -0.05 -0.04 3.20 2.87 2kpwA2 HIS 5 HD2 -0.03 0.03 -0.13 -0.04 6.97 6.79 2kpwA2 HIS 5 HE1 0.05 -0.08 0.02 -0.04 7.75 7.70 2kpwA2 HIS 6 H 0.12 0.22 0.14 -0.55 8.41 8.34 2kpwA2 HIS 6 HA -0.02 0.05 0.63 -0.75 4.63 4.53 2kpwA2 HIS 6 HB2 0.01 0.05 0.06 -0.04 3.26 3.34 2kpwA2 HIS 6 HB3 -0.01 0.01 0.16 -0.04 3.20 3.32 2kpwA2 HIS 6 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 2kpwA2 HIS 6 HE1 -0.04 -0.06 -0.06 -0.04 7.75 7.55 2kpwA2 HIS 7 H -0.13 0.18 0.16 -0.55 8.41 8.07 2kpwA2 HIS 7 HA -0.30 0.14 0.76 -0.75 4.63 4.47 2kpwA2 HIS 7 HB2 -0.19 -0.03 0.05 -0.04 3.26 3.05 2kpwA2 HIS 7 HB3 -0.34 0.03 -0.06 -0.04 3.20 2.79 2kpwA2 HIS 7 HD2 -0.02 0.03 0.05 -0.04 6.97 6.99 2kpwA2 HIS 7 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 2kpwA2 HIS 8 H -0.35 0.16 0.10 -0.55 8.41 7.79 2kpwA2 HIS 8 HA -0.21 0.04 0.47 -0.75 4.63 4.17 2kpwA2 HIS 8 HB2 -0.10 0.03 0.09 -0.04 3.26 3.24 2kpwA2 HIS 8 HB3 -0.10 0.02 0.14 -0.04 3.20 3.22 2kpwA2 HIS 8 HD2 -0.05 0.04 0.09 -0.04 6.97 7.00 2kpwA2 HIS 8 HE1 -0.04 -0.00 0.03 -0.04 7.75 7.70 2kpwA2 SER 9 H -0.13 0.21 0.33 -0.55 8.46 8.32 2kpwA2 SER 9 HA -0.25 0.19 0.83 -0.75 4.49 4.50 2kpwA2 SER 9 HB2 -0.08 -0.14 0.15 -0.04 3.95 3.85 2kpwA2 SER 9 HB3 -0.12 0.02 -0.15 -0.04 3.93 3.64 2kpwA2 HIS 10 H -0.09 0.16 0.12 -0.55 8.41 8.06 2kpwA2 HIS 10 HA -0.06 0.12 0.80 -0.75 4.63 4.74 2kpwA2 HIS 10 HB2 -0.02 -0.00 0.11 -0.04 3.26 3.31 2kpwA2 HIS 10 HB3 -0.03 0.05 -0.04 -0.04 3.20 3.14 2kpwA2 HIS 10 HD2 -0.01 0.00 0.03 -0.04 6.97 6.95 2kpwA2 HIS 10 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2kpwA2 MET 11 H -0.08 0.17 0.15 -0.55 8.47 8.17 2kpwA2 MET 11 HA -0.01 0.10 0.69 -0.75 4.52 4.54 2kpwA2 MET 11 HB2 -0.36 -0.01 0.21 -0.04 2.15 1.95 2kpwA2 MET 11 HB3 -0.14 0.07 -0.01 -0.04 2.03 1.91 2kpwA2 MET 11 HG2 -0.11 0.10 0.01 -0.04 2.63 2.59 2kpwA2 MET 11 HG3 -0.19 -0.19 0.10 -0.04 2.56 2.23 2kpwA2 MET 11 HE3 0.05 0.02 -0.04 -0.04 2.10 2.10 2kpwA2 THR 12 H 0.05 0.21 0.17 -0.55 8.28 8.16 2kpwA2 THR 12 HA 0.10 0.14 0.42 -0.75 4.39 4.30 2kpwA2 THR 12 HB 0.06 -0.01 0.16 -0.04 4.32 4.49 2kpwA2 THR 12 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2kpwA2 GLY 13 H 0.16 0.02 -0.51 -0.55 8.43 7.55 2kpwA2 GLY 13 HA2 0.11 -0.01 0.34 -0.51 4.01 3.94 2kpwA2 GLY 13 HA3 0.21 0.38 0.29 -0.51 4.01 4.38 2kpwA2 ASN 14 H 0.07 0.30 0.21 -0.55 8.53 8.57 2kpwA2 ASN 14 HA -0.07 0.05 0.36 -0.75 4.76 4.34 2kpwA2 ASN 14 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 2kpwA2 ASN 14 HB3 -0.06 -0.01 0.12 -0.04 2.79 2.80 2kpwA2 ASN 14 HD21 0.03 -0.09 0.15 -0.04 7.03 7.08 2kpwA2 ASN 14 HD22 0.04 -0.05 0.12 -0.04 7.74 7.81 2kpwA2 VAL 15 H -0.52 0.45 0.31 -0.55 8.24 7.93 2kpwA2 VAL 15 HA -0.20 0.14 0.70 -0.75 4.13 4.02 2kpwA2 VAL 15 HB -0.72 0.00 0.15 -0.04 2.12 1.51 2kpwA2 VAL 15 HG13 -0.22 -0.03 -0.22 -0.04 0.97 0.45 2kpwA2 VAL 15 HG23 -0.06 0.07 -0.13 -0.04 0.95 0.79 2kpwA2 CYS 16 H -0.17 0.58 0.32 -0.55 8.50 8.68 2kpwA2 CYS 16 HA -0.24 0.16 0.83 -0.75 4.58 4.58 2kpwA2 CYS 16 HB2 -0.15 0.02 -0.03 -0.04 2.97 2.77 2kpwA2 CYS 16 HB3 -0.10 0.05 0.02 -0.04 2.97 2.89 2kpwA2 ILE 17 H -0.10 0.14 0.05 -0.55 8.25 7.78 2kpwA2 ILE 17 HA -0.06 0.07 0.69 -0.75 4.18 4.12 2kpwA2 ILE 17 HB -0.05 -0.01 -0.01 -0.04 1.89 1.78 2kpwA2 ILE 17 HG12 -0.06 0.02 -0.23 -0.04 1.49 1.18 2kpwA2 ILE 17 HG13 -0.10 -0.05 -0.13 -0.04 1.21 0.89 2kpwA2 ILE 17 HG23 -0.02 0.01 -0.38 -0.04 0.93 0.50 2kpwA2 ILE 17 HD13 -0.05 -0.00 -0.18 -0.04 0.88 0.60 2kpwA2 GLU 18 H -0.02 0.35 0.26 -0.55 8.60 8.65 2kpwA2 GLU 18 HA -0.02 0.08 0.55 -0.75 4.29 4.15 2kpwA2 GLU 18 HB2 -0.01 0.00 -0.12 -0.04 2.09 1.93 2kpwA2 GLU 18 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.94 2kpwA2 GLU 18 HG2 0.01 -0.02 -0.24 -0.04 2.34 2.05 2kpwA2 GLU 18 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2kpwA2 GLU 19 H 0.01 0.50 0.17 -0.55 8.60 8.74 2kpwA2 GLU 19 HA 0.01 0.16 0.61 -0.75 4.29 4.31 2kpwA2 GLU 19 HB2 0.03 0.09 -0.34 -0.04 2.09 1.84 2kpwA2 GLU 19 HB3 0.08 -0.09 -0.10 -0.04 1.99 1.83 2kpwA2 GLU 19 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.23 2kpwA2 GLU 19 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 2kpwA2 ILE 20 H -0.01 0.24 0.09 -0.55 8.25 8.03 2kpwA2 ILE 20 HA -0.02 0.07 1.02 -0.75 4.18 4.49 2kpwA2 ILE 20 HB 0.00 -0.03 -0.01 -0.04 1.89 1.81 2kpwA2 ILE 20 HG12 -0.02 0.01 -0.20 -0.04 1.49 1.24 2kpwA2 ILE 20 HG13 -0.01 -0.05 -0.39 -0.04 1.21 0.72 2kpwA2 ILE 20 HG23 0.03 0.06 -0.07 -0.04 0.93 0.91 2kpwA2 ILE 20 HD13 -0.03 0.00 -0.28 -0.04 0.88 0.52 2kpwA2 ASP 21 H -0.23 0.51 0.31 -0.55 8.40 8.44 2kpwA2 ASP 21 HA -0.34 0.04 0.41 -0.75 4.63 3.99 2kpwA2 ASP 21 HB2 -2.25 0.06 0.17 -0.04 2.71 0.65 2kpwA2 ASP 21 HB3 -0.69 0.14 0.29 -0.04 2.70 2.41 2kpwA2 VAL 22 H -0.13 0.09 0.24 -0.55 8.24 7.90 2kpwA2 VAL 22 HA 0.08 0.25 0.72 -0.75 4.13 4.43 2kpwA2 VAL 22 HB 0.00 0.02 0.08 -0.04 2.12 2.18 2kpwA2 VAL 22 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 2kpwA2 VAL 22 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 2kpwA2 ASP 23 H -0.16 -0.09 0.07 -0.55 8.40 7.67 2kpwA2 ASP 23 HA -0.10 0.15 0.46 -0.75 4.63 4.39 2kpwA2 ASP 23 HB2 -0.07 -0.00 0.12 -0.04 2.71 2.72 2kpwA2 ASP 23 HB3 -0.17 -0.16 0.08 -0.04 2.70 2.40 2kpwA2 GLY 24 H -0.46 -0.19 -0.24 -0.55 8.43 6.99 2kpwA2 GLY 24 HA2 -2.05 0.05 0.15 -0.51 4.01 1.65 2kpwA2 GLY 24 HA3 -0.88 0.52 0.89 -0.51 4.01 4.04 2kpwA2 LYS 25 H -0.69 -0.17 0.05 -0.55 8.42 7.06 2kpwA2 LYS 25 HA -0.36 0.23 0.85 -0.75 4.32 4.29 2kpwA2 LYS 25 HB2 0.03 -0.11 0.14 -0.04 1.87 1.88 2kpwA2 LYS 25 HB3 0.25 0.03 -0.00 -0.04 1.79 2.02 2kpwA2 LYS 25 HG2 -0.06 0.14 -0.15 -0.04 1.46 1.35 2kpwA2 LYS 25 HG3 -0.14 -0.06 -0.27 -0.04 1.46 0.94 2kpwA2 LYS 25 HD2 0.18 -0.06 -0.02 -0.04 1.69 1.75 2kpwA2 LYS 25 HD3 0.24 0.04 0.03 -0.04 1.68 1.96 2kpwA2 LYS 25 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 2kpwA2 LYS 25 HE3 0.02 0.11 -0.03 -0.04 2.99 3.05 2kpwA2 PHE 26 H -0.57 -0.02 0.19 -0.55 8.34 7.39 2kpwA2 PHE 26 HA -0.05 0.42 1.01 -0.75 4.62 5.24 2kpwA2 PHE 26 HB2 -1.01 0.03 -0.25 -0.04 3.15 1.87 2kpwA2 PHE 26 HB3 -1.15 -0.01 -0.17 -0.04 3.06 1.69 2kpwA2 PHE 26 HD2 -0.41 0.00 -0.18 -0.04 7.28 6.65 2kpwA2 PHE 26 HE2 -0.12 0.04 -0.06 -0.04 7.38 7.20 2kpwA2 PHE 26 HZ -0.09 0.05 -0.03 -0.04 7.32 7.20 2kpwA2 ILE 27 H 0.10 0.76 0.28 -0.55 8.25 8.84 2kpwA2 ILE 27 HA 0.04 0.06 0.95 -0.75 4.18 4.48 2kpwA2 ILE 27 HB 0.00 -0.00 0.20 -0.04 1.89 2.04 2kpwA2 ILE 27 HG12 0.08 0.01 -0.05 -0.04 1.49 1.49 2kpwA2 ILE 27 HG13 0.34 -0.03 -0.30 -0.04 1.21 1.18 2kpwA2 ILE 27 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.72 2kpwA2 ILE 27 HD13 -0.20 0.01 -0.10 -0.04 0.88 0.55 2kpwA2 ARG 28 H 0.08 0.57 0.24 -0.55 8.46 8.80 2kpwA2 ARG 28 HA 0.02 -0.00 0.65 -0.75 4.34 4.26 2kpwA2 ARG 28 HB2 0.06 -0.07 -0.04 -0.04 1.90 1.81 2kpwA2 ARG 28 HB3 0.09 -0.00 0.17 -0.04 1.80 2.01 2kpwA2 ARG 28 HG2 0.02 -0.05 -0.22 -0.04 1.67 1.39 2kpwA2 ARG 28 HG3 0.01 0.08 -0.23 -0.04 1.67 1.49 2kpwA2 ARG 28 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 2kpwA2 ARG 28 HD3 0.02 0.04 -0.09 -0.04 3.22 3.15 2kpwA2 LEU 29 H 0.03 0.55 0.38 -0.55 8.37 8.79 2kpwA2 LEU 29 HA -0.04 0.02 0.99 -0.75 4.35 4.57 2kpwA2 LEU 29 HB2 0.00 0.12 0.11 -0.04 1.64 1.83 2kpwA2 LEU 29 HB3 -0.11 -0.06 0.01 -0.04 1.64 1.43 2kpwA2 LEU 29 HG -0.08 -0.04 -0.29 -0.04 1.64 1.19 2kpwA2 LEU 29 HD13 0.07 -0.05 -0.21 -0.04 0.93 0.70 2kpwA2 LEU 29 HD23 -0.20 0.01 -0.16 -0.04 0.89 0.50 2kpwA2 LYS 30 H -0.09 0.47 0.20 -0.55 8.42 8.44 2kpwA2 LYS 30 HA -0.01 0.25 0.80 -0.75 4.32 4.61 2kpwA2 LYS 30 HB2 -0.02 -0.00 -0.50 -0.04 1.87 1.31 2kpwA2 LYS 30 HB3 -0.04 -0.03 -0.14 -0.04 1.79 1.54 2kpwA2 LYS 30 HG2 -0.02 -0.04 -0.43 -0.04 1.46 0.92 2kpwA2 LYS 30 HG3 -0.00 0.09 -0.38 -0.04 1.46 1.13 2kpwA2 LYS 30 HD2 -0.01 -0.04 -0.14 -0.04 1.69 1.46 2kpwA2 LYS 30 HD3 -0.02 -0.03 -0.16 -0.04 1.68 1.43 2kpwA2 LYS 30 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.83 2kpwA2 LYS 30 HE3 0.00 0.13 -0.07 -0.04 2.99 3.01 2kpwA2 ASN 31 H -0.01 0.55 0.13 -0.55 8.53 8.65 2kpwA2 ASN 31 HA -0.07 0.16 0.48 -0.75 4.76 4.58 2kpwA2 ASN 31 HB2 -0.00 -0.01 -0.02 -0.04 2.88 2.81 2kpwA2 ASN 31 HB3 0.01 0.05 0.23 -0.04 2.79 3.03 2kpwA2 ASN 31 HD21 0.03 0.36 -0.41 -0.04 7.03 6.97 2kpwA2 ASN 31 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 2kpwA2 THR 32 H -0.07 0.57 0.44 -0.55 8.28 8.67 2kpwA2 THR 32 HA -0.02 0.03 0.65 -0.75 4.39 4.30 2kpwA2 THR 32 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 2kpwA2 THR 32 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.14 2kpwA2 SER 33 H -0.01 0.33 0.29 -0.55 8.46 8.52 2kpwA2 SER 33 HA -0.00 0.14 0.58 -0.75 4.49 4.46 2kpwA2 SER 33 HB2 0.01 -0.12 0.18 -0.04 3.95 3.98 2kpwA2 SER 33 HB3 0.01 0.12 -0.11 -0.04 3.93 3.91 2kpwA2 GLU 34 H 0.01 0.17 0.16 -0.55 8.60 8.39 2kpwA2 GLU 34 HA 0.01 0.21 0.76 -0.75 4.29 4.51 2kpwA2 GLU 34 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 2kpwA2 GLU 34 HB3 0.01 0.02 0.16 -0.04 1.99 2.14 2kpwA2 GLU 34 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2kpwA2 GLU 34 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 2kpwA2 GLN 35 H 0.01 0.13 -0.12 -0.55 8.47 7.95 2kpwA2 GLN 35 HA 0.01 0.15 0.79 -0.75 4.36 4.57 2kpwA2 GLN 35 HB2 0.01 0.04 -0.28 -0.04 2.15 1.88 2kpwA2 GLN 35 HB3 0.02 -0.01 -0.10 -0.04 2.02 1.89 2kpwA2 GLN 35 HG2 0.02 0.16 -0.07 -0.04 2.40 2.47 2kpwA2 GLN 35 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 2kpwA2 GLN 35 HE21 0.01 0.05 -0.00 -0.04 6.97 6.98 2kpwA2 GLN 35 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2kpwA2 ASP 36 H 0.02 0.14 0.11 -0.55 8.40 8.11 2kpwA2 ASP 36 HA 0.03 -0.02 0.48 -0.75 4.63 4.36 2kpwA2 ASP 36 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 2kpwA2 ASP 36 HB3 0.03 0.05 -0.08 -0.04 2.70 2.67 2kpwA2 GLN 37 H 0.04 0.53 0.26 -0.55 8.47 8.75 2kpwA2 GLN 37 HA 0.03 0.15 0.75 -0.75 4.36 4.54 2kpwA2 GLN 37 HB2 0.05 0.03 -0.03 -0.04 2.15 2.16 2kpwA2 GLN 37 HB3 0.06 -0.05 -0.11 -0.04 2.02 1.88 2kpwA2 GLN 37 HG2 0.03 0.34 -0.12 -0.04 2.40 2.61 2kpwA2 GLN 37 HG3 0.04 -0.06 -0.07 -0.04 2.39 2.26 2kpwA2 GLN 37 HE21 0.03 -0.02 -1.09 -0.04 6.97 5.85 2kpwA2 GLN 37 HE22 0.02 -0.05 -0.19 -0.04 7.69 7.44 2kpwA2 PRO 38 HA 0.00 0.06 0.71 -0.51 4.44 4.70 2kpwA2 PRO 38 HB2 -0.00 -0.05 -0.05 -0.04 2.28 2.14 2kpwA2 PRO 38 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 2kpwA2 PRO 38 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 2kpwA2 PRO 38 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 2kpwA2 PRO 38 HD2 0.05 -0.05 0.16 -0.04 3.68 3.79 2kpwA2 PRO 38 HD3 0.03 0.22 0.18 -0.04 3.65 4.04 2kpwA2 MET 39 H -0.08 0.35 0.25 -0.55 8.47 8.44 2kpwA2 MET 39 HA 0.02 0.04 0.32 -0.75 4.52 4.15 2kpwA2 MET 39 HB2 -0.35 0.11 0.10 -0.04 2.15 1.96 2kpwA2 MET 39 HB3 -0.17 -0.15 0.17 -0.04 2.03 1.84 2kpwA2 MET 39 HG2 -0.13 0.00 -0.13 -0.04 2.63 2.34 2kpwA2 MET 39 HG3 0.06 0.13 -0.25 -0.04 2.56 2.46 2kpwA2 MET 39 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 2kpwA2 GLY 40 H -0.06 0.02 -0.07 -0.55 8.43 7.77 2kpwA2 GLY 40 HA2 -0.25 -0.07 0.31 -0.51 4.01 3.50 2kpwA2 GLY 40 HA3 -0.36 0.28 0.69 -0.51 4.01 4.11 2kpwA2 GLY 41 H -0.45 0.10 0.12 -0.55 8.43 7.66 2kpwA2 GLY 41 HA2 -0.12 0.27 0.68 -0.51 4.01 4.33 2kpwA2 GLY 41 HA3 -0.20 -0.01 0.46 -0.51 4.01 3.75 2kpwA2 TRP 42 H -0.12 0.43 -0.28 -0.55 7.97 7.46 2kpwA2 TRP 42 HA -0.02 0.12 0.62 -0.75 4.62 4.59 2kpwA2 TRP 42 HB2 -0.44 -0.02 -0.01 -0.04 3.23 2.72 2kpwA2 TRP 42 HB3 -0.14 0.01 0.08 -0.04 3.23 3.14 2kpwA2 TRP 42 HD1 -0.31 0.05 -0.05 -0.04 7.22 6.87 2kpwA2 TRP 42 HE1 -0.12 0.52 0.34 -0.04 10.20 10.90 2kpwA2 TRP 42 HE3 -0.05 0.04 -0.21 -0.04 7.59 7.32 2kpwA2 TRP 42 HZ2 -0.05 0.12 -0.16 -0.04 7.44 7.31 2kpwA2 TRP 42 HZ3 -0.03 -0.07 -0.10 -0.04 7.13 6.89 2kpwA2 TRP 42 HH2 -0.03 -0.01 -0.10 -0.04 7.19 7.01 2kpwA2 GLU 43 H 0.30 0.57 0.33 -0.55 8.60 9.25 2kpwA2 GLU 43 HA 0.18 0.22 0.88 -0.75 4.29 4.82 2kpwA2 GLU 43 HB2 0.07 0.05 -0.16 -0.04 2.09 2.00 2kpwA2 GLU 43 HB3 0.09 0.01 0.04 -0.04 1.99 2.09 2kpwA2 GLU 43 HG2 0.05 -0.02 -0.35 -0.04 2.34 1.97 2kpwA2 GLU 43 HG3 0.01 -0.08 -0.38 -0.04 2.34 1.85 2kpwA2 MET 44 H 0.06 0.73 0.25 -0.55 8.47 8.96 2kpwA2 MET 44 HA 0.07 0.36 0.94 -0.75 4.52 5.14 2kpwA2 MET 44 HB2 0.21 -0.00 0.04 -0.04 2.15 2.36 2kpwA2 MET 44 HB3 -0.27 -0.03 0.20 -0.04 2.03 1.90 2kpwA2 MET 44 HG2 -0.33 -0.03 -0.32 -0.04 2.63 1.91 2kpwA2 MET 44 HG3 -0.10 0.04 -0.13 -0.04 2.56 2.33 2kpwA2 MET 44 HE3 -1.35 -0.00 -0.07 -0.04 2.10 0.64 2kpwA2 ILE 45 H 0.01 0.72 0.35 -0.55 8.25 8.78 2kpwA2 ILE 45 HA 0.04 0.14 0.81 -0.75 4.18 4.42 2kpwA2 ILE 45 HB 0.01 -0.04 0.17 -0.04 1.89 1.99 2kpwA2 ILE 45 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 2kpwA2 ILE 45 HG13 0.04 -0.02 -0.13 -0.04 1.21 1.06 2kpwA2 ILE 45 HG23 0.03 0.04 -0.23 -0.04 0.93 0.72 2kpwA2 ILE 45 HD13 0.05 -0.03 -0.19 -0.04 0.88 0.66 2kpwA2 ARG 46 H 0.09 0.73 0.06 -0.55 8.46 8.79 2kpwA2 ARG 46 HA -0.04 0.04 0.58 -0.75 4.34 4.17 2kpwA2 ARG 46 HB2 0.19 -0.01 -0.03 -0.04 1.90 2.01 2kpwA2 ARG 46 HB3 0.21 0.07 0.12 -0.04 1.80 2.15 2kpwA2 ARG 46 HG2 -0.07 -0.05 -0.37 -0.04 1.67 1.14 2kpwA2 ARG 46 HG3 -0.16 -0.00 -0.19 -0.04 1.67 1.28 2kpwA2 ARG 46 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 2kpwA2 ARG 46 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.05 2kpwA2 LYS 47 H -0.03 0.49 0.22 -0.55 8.42 8.54 2kpwA2 LYS 47 HA -0.01 0.18 0.84 -0.75 4.32 4.58 2kpwA2 LYS 47 HB2 -0.03 0.21 0.20 -0.04 1.87 2.22 2kpwA2 LYS 47 HB3 -0.02 -0.09 0.02 -0.04 1.79 1.66 2kpwA2 LYS 47 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 2kpwA2 LYS 47 HG3 -0.00 0.02 -0.15 -0.04 1.46 1.28 2kpwA2 LYS 47 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 2kpwA2 LYS 47 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2kpwA2 LYS 47 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 2kpwA2 LYS 47 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2kpwA2 ILE 48 H -0.02 0.28 0.14 -0.55 8.25 8.10 2kpwA2 ILE 48 HA -0.05 0.19 0.59 -0.75 4.18 4.15 2kpwA2 ILE 48 HB -0.08 0.06 -0.32 -0.04 1.89 1.51 2kpwA2 ILE 48 HG12 -0.03 -0.04 0.14 -0.04 1.49 1.51 2kpwA2 ILE 48 HG13 -0.05 0.08 -0.08 -0.04 1.21 1.12 2kpwA2 ILE 48 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 2kpwA2 ILE 48 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 2kpwA2 GLY 49 H -0.02 0.12 0.04 -0.55 8.43 8.02 2kpwA2 GLY 49 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 2kpwA2 GLY 49 HA3 -0.02 0.18 0.76 -0.51 4.01 4.42 2kpwA2 ASP 50 H -0.01 0.20 -0.26 -0.55 8.40 7.78 2kpwA2 ASP 50 HA -0.01 0.15 0.57 -0.75 4.63 4.59 2kpwA2 ASP 50 HB2 -0.01 -0.11 0.15 -0.04 2.71 2.70 2kpwA2 ASP 50 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 2kpwA2 THR 51 H -0.01 0.01 0.04 -0.55 8.28 7.77 2kpwA2 THR 51 HA 0.01 0.21 0.65 -0.75 4.39 4.51 2kpwA2 THR 51 HB -0.00 0.04 0.06 -0.04 4.32 4.37 2kpwA2 THR 51 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2kpwA2 SER 52 H 0.02 0.09 0.11 -0.55 8.46 8.14 2kpwA2 SER 52 HA 0.03 0.37 0.59 -0.75 4.49 4.72 2kpwA2 SER 52 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 2kpwA2 SER 52 HB3 0.02 0.07 -0.22 -0.04 3.93 3.75 2kpwA2 VAL 53 H 0.06 0.02 0.06 -0.55 8.24 7.83 2kpwA2 VAL 53 HA 0.12 -0.01 0.41 -0.75 4.13 3.89 2kpwA2 VAL 53 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 2kpwA2 VAL 53 HG13 0.11 -0.01 0.03 -0.04 0.97 1.07 2kpwA2 VAL 53 HG23 0.14 0.04 -0.07 -0.04 0.95 1.02 2kpwA2 SER 54 H 0.20 0.06 0.24 -0.55 8.46 8.42 2kpwA2 SER 54 HA 0.14 0.35 1.07 -0.75 4.49 5.29 2kpwA2 SER 54 HB2 0.07 -0.10 -0.06 -0.04 3.95 3.82 2kpwA2 SER 54 HB3 0.08 0.08 -0.01 -0.04 3.93 4.05 2kpwA2 TYR 55 H 0.01 0.32 0.11 -0.55 8.29 8.17 2kpwA2 TYR 55 HA 0.03 0.07 0.56 -0.75 4.56 4.47 2kpwA2 TYR 55 HB2 -0.77 0.08 -0.05 -0.04 3.06 2.27 2kpwA2 TYR 55 HB3 -0.86 -0.01 0.09 -0.04 2.98 2.16 2kpwA2 TYR 55 HD2 -0.58 -0.03 -0.03 -0.04 7.15 6.47 2kpwA2 TYR 55 HE2 -0.33 -0.00 -0.08 -0.04 6.85 6.40 2kpwA2 LYS 56 H -0.20 0.15 0.07 -0.55 8.42 7.88 2kpwA2 LYS 56 HA -0.12 0.22 0.93 -0.75 4.32 4.59 2kpwA2 LYS 56 HB2 -0.07 -0.03 0.07 -0.04 1.87 1.81 2kpwA2 LYS 56 HB3 -0.14 -0.04 0.12 -0.04 1.79 1.69 2kpwA2 LYS 56 HG2 -0.09 0.05 -0.27 -0.04 1.46 1.11 2kpwA2 LYS 56 HG3 -0.04 0.12 -0.05 -0.04 1.46 1.45 2kpwA2 LYS 56 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 2kpwA2 LYS 56 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.55 2kpwA2 LYS 56 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2kpwA2 LYS 56 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.94 2kpwA2 TYR 57 H 0.13 0.69 0.25 -0.55 8.29 8.80 2kpwA2 TYR 57 HA -0.42 -0.02 0.24 -0.75 4.56 3.61 2kpwA2 TYR 57 HB2 0.06 0.02 0.19 -0.04 3.06 3.30 2kpwA2 TYR 57 HB3 0.06 -0.00 -0.10 -0.04 2.98 2.89 2kpwA2 TYR 57 HD2 0.13 0.11 -0.24 -0.04 7.15 7.11 2kpwA2 TYR 57 HE2 0.06 -0.03 -0.15 -0.04 6.85 6.69 2kpwA2 THR 58 H -0.00 0.14 0.13 -0.55 8.28 8.00 2kpwA2 THR 58 HA -0.01 0.10 0.52 -0.75 4.39 4.24 2kpwA2 THR 58 HB 0.05 0.05 0.12 -0.04 4.32 4.50 2kpwA2 THR 58 HG23 0.20 -0.00 0.14 -0.04 1.22 1.52 2kpwA2 SER 59 H -0.03 0.42 0.14 -0.55 8.46 8.44 2kpwA2 SER 59 HA -0.14 0.06 0.47 -0.75 4.49 4.12 2kpwA2 SER 59 HB2 -0.07 0.24 -0.15 -0.04 3.95 3.92 2kpwA2 SER 59 HB3 -0.10 0.04 0.11 -0.04 3.93 3.94 2kpwA2 ARG 60 H -0.05 0.61 0.22 -0.55 8.46 8.69 2kpwA2 ARG 60 HA -0.00 0.17 0.70 -0.75 4.34 4.45 2kpwA2 ARG 60 HB2 0.11 -0.00 0.13 -0.04 1.90 2.09 2kpwA2 ARG 60 HB3 0.06 -0.03 -0.06 -0.04 1.80 1.73 2kpwA2 ARG 60 HG2 0.20 0.26 0.09 -0.04 1.67 2.18 2kpwA2 ARG 60 HG3 0.48 -0.00 -0.11 -0.04 1.67 1.99 2kpwA2 ARG 60 HD2 0.13 -0.02 -0.00 -0.04 3.22 3.29 2kpwA2 ARG 60 HD3 0.12 -0.04 0.00 -0.04 3.22 3.27 2kpwA2 TYR 61 H -0.22 0.11 -0.07 -0.55 8.29 7.56 2kpwA2 TYR 61 HA -0.00 0.12 0.51 -0.75 4.56 4.44 2kpwA2 TYR 61 HB2 0.02 -0.00 0.10 -0.04 3.06 3.13 2kpwA2 TYR 61 HB3 0.02 0.14 -0.14 -0.04 2.98 2.95 2kpwA2 TYR 61 HD2 0.04 0.10 -0.25 -0.04 7.15 7.00 2kpwA2 TYR 61 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.80 2kpwA2 VAL 62 H 0.16 0.16 0.12 -0.55 8.24 8.13 2kpwA2 VAL 62 HA 0.01 -0.08 0.84 -0.75 4.13 4.14 2kpwA2 VAL 62 HB 0.04 0.17 -0.16 -0.04 2.12 2.13 2kpwA2 VAL 62 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 2kpwA2 VAL 62 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.92 2kpwA2 LEU 63 H 0.04 0.52 0.26 -0.55 8.37 8.64 2kpwA2 LEU 63 HA 0.15 0.12 0.83 -0.75 4.35 4.69 2kpwA2 LEU 63 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.49 2kpwA2 LEU 63 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 2kpwA2 LEU 63 HG 0.06 0.11 -0.10 -0.04 1.64 1.67 2kpwA2 LEU 63 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.98 2kpwA2 LEU 63 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2kpwA2 LYS 64 H 0.08 0.14 0.11 -0.55 8.42 8.19 2kpwA2 LYS 64 HA 0.04 -0.01 0.35 -0.75 4.32 3.95 2kpwA2 LYS 64 HB2 0.04 -0.00 0.00 -0.04 1.87 1.87 2kpwA2 LYS 64 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2kpwA2 LYS 64 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 2kpwA2 LYS 64 HG3 0.06 0.02 0.04 -0.04 1.46 1.54 2kpwA2 LYS 64 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2kpwA2 LYS 64 HD3 0.02 0.01 -0.00 -0.04 1.68 1.68 2kpwA2 LYS 64 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2kpwA2 LYS 64 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kpwA2 ALA 65 H 0.02 0.06 0.00 -0.55 8.40 7.94 2kpwA2 ALA 65 HA 0.02 0.11 0.43 -0.75 4.34 4.14 2kpwA2 ALA 65 HB3 0.01 0.05 -0.20 -0.04 1.41 1.23 2kpwA2 GLY 66 H 0.00 0.62 0.40 -0.55 8.43 8.91 2kpwA2 GLY 66 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2kpwA2 GLY 66 HA3 0.01 0.05 0.50 -0.51 4.01 4.06 2kpwA2 GLN 67 H 0.02 0.32 -0.45 -0.55 8.47 7.82 2kpwA2 GLN 67 HA 0.03 0.05 0.34 -0.75 4.36 4.03 2kpwA2 GLN 67 HB2 0.04 -0.06 -0.11 -0.04 2.15 1.98 2kpwA2 GLN 67 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 2kpwA2 GLN 67 HG2 0.09 -0.06 -0.04 -0.04 2.40 2.34 2kpwA2 GLN 67 HG3 0.08 0.03 -0.38 -0.04 2.39 2.08 2kpwA2 GLN 67 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2kpwA2 GLN 67 HE22 0.06 0.12 -0.08 -0.04 7.69 7.75 2kpwA2 THR 68 H 0.04 0.14 0.13 -0.55 8.28 8.04 2kpwA2 THR 68 HA 0.02 0.25 0.83 -0.75 4.39 4.74 2kpwA2 THR 68 HB 0.03 -0.02 0.00 -0.04 4.32 4.30 2kpwA2 THR 68 HG23 0.02 0.03 -0.02 -0.04 1.22 1.20 2kpwA2 VAL 69 H 0.05 0.26 -0.04 -0.55 8.24 7.96 2kpwA2 VAL 69 HA 0.14 0.18 0.86 -0.75 4.13 4.55 2kpwA2 VAL 69 HB 0.15 0.03 -0.04 -0.04 2.12 2.22 2kpwA2 VAL 69 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.92 2kpwA2 VAL 69 HG23 0.24 0.02 -0.14 -0.04 0.95 1.02 2kpwA2 THR 70 H 0.18 0.22 0.17 -0.55 8.28 8.30 2kpwA2 THR 70 HA 0.01 0.06 0.78 -0.75 4.39 4.48 2kpwA2 THR 70 HB 0.22 -0.01 0.03 -0.04 4.32 4.52 2kpwA2 THR 70 HG23 -0.84 -0.01 -0.33 -0.04 1.22 -0.01 2kpwA2 ILE 71 H 0.00 0.72 0.26 -0.55 8.25 8.68 2kpwA2 ILE 71 HA 0.12 0.51 0.95 -0.75 4.18 5.01 2kpwA2 ILE 71 HB -0.03 -0.06 0.31 -0.04 1.89 2.07 2kpwA2 ILE 71 HG12 0.12 0.06 0.06 -0.04 1.49 1.69 2kpwA2 ILE 71 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 2kpwA2 ILE 71 HG23 -0.31 -0.01 -0.14 -0.04 0.93 0.43 2kpwA2 ILE 71 HD13 0.18 0.00 -0.16 -0.04 0.88 0.86 2kpwA2 TRP 72 H 0.45 0.58 0.17 -0.55 7.97 8.62 2kpwA2 TRP 72 HA 0.24 0.01 0.58 -0.75 4.62 4.70 2kpwA2 TRP 72 HB2 0.07 0.03 -0.03 -0.04 3.23 3.26 2kpwA2 TRP 72 HB3 0.09 0.04 -0.10 -0.04 3.23 3.21 2kpwA2 TRP 72 HD1 0.05 0.19 -0.15 -0.04 7.22 7.26 2kpwA2 TRP 72 HE1 -0.07 -0.01 -0.07 -0.04 10.20 10.01 2kpwA2 TRP 72 HE3 0.09 0.03 -0.08 -0.04 7.59 7.59 2kpwA2 TRP 72 HZ2 -0.30 0.02 -0.07 -0.04 7.44 7.05 2kpwA2 TRP 72 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.09 2kpwA2 TRP 72 HH2 -0.34 0.01 -0.04 -0.04 7.19 6.78 2kpwA2 ALA 73 H 0.32 0.65 0.24 -0.55 8.40 9.07 2kpwA2 ALA 73 HA 0.32 0.07 0.44 -0.75 4.34 4.42 2kpwA2 ALA 73 HB3 0.21 0.02 -0.06 -0.04 1.41 1.54 2kpwA2 ALA 74 H 0.03 0.87 0.30 -0.55 8.40 9.05 2kpwA2 ALA 74 HA 0.07 0.02 0.16 -0.75 4.34 3.83 2kpwA2 ALA 74 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.36 2kpwA2 ASN 75 H 0.02 0.04 -0.34 -0.55 8.53 7.71 2kpwA2 ASN 75 HA 0.01 0.17 0.66 -0.75 4.76 4.85 2kpwA2 ASN 75 HB2 -0.02 -0.30 0.21 -0.04 2.88 2.73 2kpwA2 ASN 75 HB3 -0.01 0.08 0.21 -0.04 2.79 3.02 2kpwA2 ASN 75 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 2kpwA2 ASN 75 HD22 -0.02 0.04 0.06 -0.04 7.74 7.77 2kpwA2 ALA 76 H 0.09 0.52 -0.59 -0.55 8.40 7.86 2kpwA2 ALA 76 HA 0.12 0.12 0.72 -0.75 4.34 4.56 2kpwA2 ALA 76 HB3 0.38 -0.00 -0.06 -0.04 1.41 1.68 2kpwA2 GLY 77 H 0.02 0.17 -0.20 -0.55 8.43 7.88 2kpwA2 GLY 77 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 2kpwA2 GLY 77 HA3 -0.03 0.11 0.48 -0.51 4.01 4.06 2kpwA2 VAL 78 H -0.15 0.29 -0.59 -0.55 8.24 7.24 2kpwA2 VAL 78 HA -0.18 -0.01 0.30 -0.75 4.13 3.49 2kpwA2 VAL 78 HB -0.47 -0.01 -0.14 -0.04 2.12 1.47 2kpwA2 VAL 78 HG13 -0.38 0.04 -0.08 -0.04 0.97 0.51 2kpwA2 VAL 78 HG23 -0.71 0.03 -0.01 -0.04 0.95 0.22 2kpwA2 THR 79 H -0.12 0.06 0.10 -0.55 8.28 7.77 2kpwA2 THR 79 HA -0.04 0.06 0.41 -0.75 4.39 4.06 2kpwA2 THR 79 HB -0.07 0.00 0.00 -0.04 4.32 4.21 2kpwA2 THR 79 HG23 -0.02 -0.08 -0.14 -0.04 1.22 0.93 2kpwA2 ALA 80 H -0.00 0.13 0.15 -0.55 8.40 8.13 2kpwA2 ALA 80 HA 0.04 0.07 0.23 -0.75 4.34 3.93 2kpwA2 ALA 80 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2kpwA2 SER 81 H 0.00 -0.00 -0.60 -0.55 8.46 7.32 2kpwA2 SER 81 HA 0.04 0.24 0.90 -0.75 4.49 4.92 2kpwA2 SER 81 HB2 0.04 -0.01 -0.10 -0.04 3.95 3.84 2kpwA2 SER 81 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 2kpwA2 PRO 82 HA -0.06 0.04 0.40 -0.51 4.44 4.31 2kpwA2 PRO 82 HB2 -0.05 -0.30 0.15 -0.04 2.28 2.05 2kpwA2 PRO 82 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 2kpwA2 PRO 82 HG2 -0.02 -0.10 -0.06 -0.04 2.03 1.81 2kpwA2 PRO 82 HG3 -0.12 0.10 -0.04 -0.04 2.03 1.92 2kpwA2 PRO 82 HD2 0.03 0.43 0.15 -0.04 3.68 4.25 2kpwA2 PRO 82 HD3 0.00 0.28 -0.34 -0.04 3.65 3.55 2kpwA2 PRO 83 HA -0.02 0.13 0.15 -0.51 4.44 4.19 2kpwA2 PRO 83 HB2 -0.12 0.04 0.08 -0.04 2.28 2.24 2kpwA2 PRO 83 HB3 -0.02 0.02 -0.09 -0.04 2.02 1.89 2kpwA2 PRO 83 HG2 -0.18 0.01 -0.07 -0.04 2.03 1.74 2kpwA2 PRO 83 HG3 -0.06 0.04 -0.03 -0.04 2.03 1.94 2kpwA2 PRO 83 HD2 -0.10 0.01 0.11 -0.04 3.68 3.66 2kpwA2 PRO 83 HD3 -0.06 0.18 0.33 -0.04 3.65 4.07 2kpwA2 THR 84 H -0.07 0.11 -0.12 -0.55 8.28 7.65 2kpwA2 THR 84 HA -0.14 0.07 0.41 -0.75 4.39 3.98 2kpwA2 THR 84 HB -0.05 0.02 0.06 -0.04 4.32 4.32 2kpwA2 THR 84 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.12 2kpwA2 ASP 85 H 0.02 -0.02 -0.20 -0.55 8.40 7.66 2kpwA2 ASP 85 HA 0.21 0.14 0.85 -0.75 4.63 5.07 2kpwA2 ASP 85 HB2 0.13 -0.03 -0.02 -0.04 2.71 2.74 2kpwA2 ASP 85 HB3 0.51 0.25 0.17 -0.04 2.70 3.59 2kpwA2 LEU 86 H 0.30 0.47 0.18 -0.55 8.37 8.77 2kpwA2 LEU 86 HA 0.20 0.24 0.99 -0.75 4.35 5.02 2kpwA2 LEU 86 HB2 0.24 -0.05 0.01 -0.04 1.64 1.79 2kpwA2 LEU 86 HB3 0.25 0.01 -0.04 -0.04 1.64 1.81 2kpwA2 LEU 86 HG 0.36 -0.03 -0.33 -0.04 1.64 1.60 2kpwA2 LEU 86 HD13 0.36 -0.02 -0.10 -0.04 0.93 1.12 2kpwA2 LEU 86 HD23 0.36 0.06 -0.03 -0.04 0.89 1.24 2kpwA2 ILE 87 H 0.15 0.39 0.21 -0.55 8.25 8.45 2kpwA2 ILE 87 HA 0.26 0.17 0.85 -0.75 4.18 4.71 2kpwA2 ILE 87 HB 0.11 0.12 0.25 -0.04 1.89 2.33 2kpwA2 ILE 87 HG12 0.05 0.08 -0.38 -0.04 1.49 1.20 2kpwA2 ILE 87 HG13 0.21 0.00 -0.17 -0.04 1.21 1.22 2kpwA2 ILE 87 HG23 0.13 0.00 -0.35 -0.04 0.93 0.67 2kpwA2 ILE 87 HD13 0.05 -0.04 -0.38 -0.04 0.88 0.47 2kpwA2 TRP 88 H 0.27 0.52 -0.11 -0.55 7.97 8.10 2kpwA2 TRP 88 HA -0.40 0.05 0.50 -0.75 4.62 4.02 2kpwA2 TRP 88 HB2 -0.23 0.03 -0.09 -0.04 3.23 2.90 2kpwA2 TRP 88 HB3 -0.00 -0.01 0.11 -0.04 3.23 3.29 2kpwA2 TRP 88 HD1 -0.12 -0.10 0.00 -0.04 7.22 6.96 2kpwA2 TRP 88 HE1 0.11 0.27 -0.04 -0.04 10.20 10.50 2kpwA2 TRP 88 HE3 0.10 0.02 -0.07 -0.04 7.59 7.60 2kpwA2 TRP 88 HZ2 0.01 0.07 -0.43 -0.04 7.44 7.04 2kpwA2 TRP 88 HZ3 -0.26 -0.02 -0.10 -0.04 7.13 6.71 2kpwA2 TRP 88 HH2 -0.12 0.01 -0.10 -0.04 7.19 6.94 2kpwA2 LYS 89 H 0.20 0.50 0.25 -0.55 8.42 8.81 2kpwA2 LYS 89 HA 0.05 0.05 0.41 -0.75 4.32 4.08 2kpwA2 LYS 89 HB2 0.14 0.00 0.10 -0.04 1.87 2.07 2kpwA2 LYS 89 HB3 0.07 -0.01 0.10 -0.04 1.79 1.91 2kpwA2 LYS 89 HG2 0.07 -0.03 0.03 -0.04 1.46 1.50 2kpwA2 LYS 89 HG3 0.12 0.23 0.07 -0.04 1.46 1.84 2kpwA2 LYS 89 HD2 0.08 -0.00 0.04 -0.04 1.69 1.77 2kpwA2 LYS 89 HD3 0.11 0.01 0.06 -0.04 1.68 1.82 2kpwA2 LYS 89 HE2 0.06 0.00 0.02 -0.04 2.99 3.02 2kpwA2 LYS 89 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 2kpwA2 ASN 90 H 0.22 0.04 -0.35 -0.55 8.53 7.90 2kpwA2 ASN 90 HA 0.01 0.09 0.45 -0.75 4.76 4.56 2kpwA2 ASN 90 HB2 0.42 0.05 0.02 -0.04 2.88 3.33 2kpwA2 ASN 90 HB3 0.18 0.00 0.14 -0.04 2.79 3.07 2kpwA2 ASN 90 HD21 0.16 0.01 0.05 -0.04 7.03 7.21 2kpwA2 ASN 90 HD22 0.19 -0.00 0.03 -0.04 7.74 7.92 2kpwA2 GLN 91 H -0.56 0.35 -0.42 -0.55 8.47 7.29 2kpwA2 GLN 91 HA -0.35 0.07 0.66 -0.75 4.36 3.98 2kpwA2 GLN 91 HB2 -1.17 0.03 -0.20 -0.04 2.15 0.77 2kpwA2 GLN 91 HB3 -1.92 -0.02 -0.01 -0.04 2.02 0.03 2kpwA2 GLN 91 HG2 -0.28 0.28 -0.08 -0.04 2.40 2.28 2kpwA2 GLN 91 HG3 -0.34 -0.06 0.05 -0.04 2.39 1.99 2kpwA2 GLN 91 HE21 0.17 0.24 -0.05 -0.04 6.97 7.29 2kpwA2 GLN 91 HE22 -0.07 -0.07 -0.07 -0.04 7.69 7.44 2kpwA2 ASN 92 H -0.15 0.11 0.08 -0.55 8.53 8.02 2kpwA2 ASN 92 HA -0.05 -0.04 0.67 -0.75 4.76 4.58 2kpwA2 ASN 92 HB2 -0.04 0.05 0.07 -0.04 2.88 2.92 2kpwA2 ASN 92 HB3 -0.03 -0.07 0.19 -0.04 2.79 2.84 2kpwA2 ASN 92 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.98 2kpwA2 ASN 92 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 2kpwA2 SER 93 H -0.03 0.07 0.12 -0.55 8.46 8.08 2kpwA2 SER 93 HA -0.13 0.16 0.62 -0.75 4.49 4.38 2kpwA2 SER 93 HB2 -0.25 0.18 -0.03 -0.04 3.95 3.81 2kpwA2 SER 93 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.80 2kpwA2 TRP 94 H -0.37 0.34 0.28 -0.55 7.97 7.67 2kpwA2 TRP 94 HA -0.04 0.06 0.54 -0.75 4.62 4.43 2kpwA2 TRP 94 HB2 -0.02 -0.12 0.07 -0.04 3.23 3.12 2kpwA2 TRP 94 HB3 -0.04 0.06 0.04 -0.04 3.23 3.24 2kpwA2 TRP 94 HD1 -0.01 -0.02 -0.13 -0.04 7.22 7.02 2kpwA2 TRP 94 HE1 -0.03 0.13 -0.06 -0.04 10.20 10.20 2kpwA2 TRP 94 HE3 -0.01 0.10 0.01 -0.04 7.59 7.66 2kpwA2 TRP 94 HZ2 -0.09 0.15 -0.12 -0.04 7.44 7.34 2kpwA2 TRP 94 HZ3 0.23 0.05 -0.14 -0.04 7.13 7.22 2kpwA2 TRP 94 HH2 0.00 -0.05 -0.52 -0.04 7.19 6.59 2kpwA2 GLY 95 H 0.14 0.11 0.15 -0.55 8.43 8.29 2kpwA2 GLY 95 HA2 0.01 0.32 0.81 -0.51 4.01 4.64 2kpwA2 GLY 95 HA3 0.04 -0.00 0.36 -0.51 4.01 3.90 2kpwA2 THR 96 H 0.37 0.05 -0.27 -0.55 8.28 7.88 2kpwA2 THR 96 HA 0.09 0.03 0.57 -0.75 4.39 4.33 2kpwA2 THR 96 HB 0.06 -0.05 0.01 -0.04 4.32 4.30 2kpwA2 THR 96 HG23 0.07 -0.01 0.01 -0.04 1.22 1.25 2kpwA2 GLY 97 H 0.06 0.11 0.21 -0.55 8.43 8.27 2kpwA2 GLY 97 HA2 0.08 0.22 0.62 -0.51 4.01 4.42 2kpwA2 GLY 97 HA3 0.05 0.00 0.32 -0.51 4.01 3.88 2kpwA2 GLU 98 H 0.04 -0.07 -0.12 -0.55 8.60 7.91 2kpwA2 GLU 98 HA 0.01 0.10 0.51 -0.75 4.29 4.16 2kpwA2 GLU 98 HB2 -0.01 -0.01 -0.07 -0.04 2.09 1.96 2kpwA2 GLU 98 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 2kpwA2 GLU 98 HG2 0.01 -0.10 0.06 -0.04 2.34 2.27 2kpwA2 GLU 98 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2kpwA2 ASP 99 H -0.02 0.12 0.08 -0.55 8.40 8.02 2kpwA2 ASP 99 HA 0.05 0.09 0.42 -0.75 4.63 4.43 2kpwA2 ASP 99 HB2 0.04 0.03 0.07 -0.04 2.71 2.80 2kpwA2 ASP 99 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 2kpwA2 VAL 100 H -0.01 0.38 0.26 -0.55 8.24 8.32 2kpwA2 VAL 100 HA -0.10 0.05 0.45 -0.75 4.13 3.78 2kpwA2 VAL 100 HB -0.25 0.03 0.04 -0.04 2.12 1.90 2kpwA2 VAL 100 HG13 -0.15 -0.00 0.07 -0.04 0.97 0.85 2kpwA2 VAL 100 HG23 -0.33 -0.01 -0.24 -0.04 0.95 0.33 2kpwA2 LYS 101 H -0.07 0.49 0.31 -0.55 8.42 8.59 2kpwA2 LYS 101 HA -0.04 0.14 0.87 -0.75 4.32 4.53 2kpwA2 LYS 101 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 2kpwA2 LYS 101 HB3 -0.04 -0.02 0.20 -0.04 1.79 1.89 2kpwA2 LYS 101 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.18 2kpwA2 LYS 101 HG3 -0.02 -0.03 -0.27 -0.04 1.46 1.10 2kpwA2 LYS 101 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 2kpwA2 LYS 101 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 2kpwA2 LYS 101 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2kpwA2 LYS 101 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2kpwA2 VAL 102 H -0.06 0.55 0.36 -0.55 8.24 8.55 2kpwA2 VAL 102 HA -0.07 0.07 0.56 -0.75 4.13 3.93 2kpwA2 VAL 102 HB -0.07 0.00 0.09 -0.04 2.12 2.10 2kpwA2 VAL 102 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.58 2kpwA2 VAL 102 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.68 2kpwA2 ILE 103 H -0.04 0.60 0.37 -0.55 8.25 8.64 2kpwA2 ILE 103 HA -0.02 0.12 1.05 -0.75 4.18 4.57 2kpwA2 ILE 103 HB -0.00 -0.06 0.24 -0.04 1.89 2.03 2kpwA2 ILE 103 HG12 -0.02 0.14 0.06 -0.04 1.49 1.63 2kpwA2 ILE 103 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.13 2kpwA2 ILE 103 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2kpwA2 ILE 103 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.67 2kpwA2 LEU 104 H -0.03 0.64 0.42 -0.55 8.37 8.86 2kpwA2 LEU 104 HA 0.04 0.25 1.09 -0.75 4.35 4.97 2kpwA2 LEU 104 HB2 -0.12 -0.00 0.32 -0.04 1.64 1.79 2kpwA2 LEU 104 HB3 -0.17 0.00 0.08 -0.04 1.64 1.50 2kpwA2 LEU 104 HG -0.08 -0.02 -0.23 -0.04 1.64 1.26 2kpwA2 LEU 104 HD13 -0.25 0.01 -0.07 -0.04 0.93 0.58 2kpwA2 LEU 104 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 2kpwA2 LYS 105 H 0.11 0.62 0.36 -0.55 8.42 8.96 2kpwA2 LYS 105 HA 0.11 0.14 1.16 -0.75 4.32 4.98 2kpwA2 LYS 105 HB2 0.07 -0.03 0.07 -0.04 1.87 1.93 2kpwA2 LYS 105 HB3 0.07 0.08 -0.01 -0.04 1.79 1.89 2kpwA2 LYS 105 HG2 0.04 -0.01 -0.19 -0.04 1.46 1.27 2kpwA2 LYS 105 HG3 0.04 -0.12 -0.28 -0.04 1.46 1.06 2kpwA2 LYS 105 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.57 2kpwA2 LYS 105 HD3 0.03 0.36 0.02 -0.04 1.68 2.04 2kpwA2 LYS 105 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.84 2kpwA2 LYS 105 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2kpwA2 ASN 106 H 0.13 0.71 0.17 -0.55 8.53 8.99 2kpwA2 ASN 106 HA 0.11 0.19 0.65 -0.75 4.76 4.95 2kpwA2 ASN 106 HB2 0.06 -0.10 0.01 -0.04 2.88 2.82 2kpwA2 ASN 106 HB3 -0.06 -0.07 0.15 -0.04 2.79 2.77 2kpwA2 ASN 106 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 2kpwA2 ASN 106 HD22 0.41 0.06 -0.09 -0.04 7.74 8.07 2kpwA2 SER 107 H -0.11 0.17 0.17 -0.55 8.46 8.14 2kpwA2 SER 107 HA -0.03 0.15 0.40 -0.75 4.49 4.26 2kpwA2 SER 107 HB2 -0.06 -0.03 0.09 -0.04 3.95 3.90 2kpwA2 SER 107 HB3 -0.05 0.04 0.14 -0.04 3.93 4.02 2kpwA2 GLN 108 H -0.00 -0.02 -0.44 -0.55 8.47 7.46 2kpwA2 GLN 108 HA 0.00 0.26 0.78 -0.75 4.36 4.65 2kpwA2 GLN 108 HB2 0.01 -0.07 0.05 -0.04 2.15 2.11 2kpwA2 GLN 108 HB3 0.01 0.05 0.18 -0.04 2.02 2.22 2kpwA2 GLN 108 HG2 0.00 0.09 -0.05 -0.04 2.40 2.40 2kpwA2 GLN 108 HG3 -0.00 -0.08 -0.10 -0.04 2.39 2.17 2kpwA2 GLN 108 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2kpwA2 GLN 108 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2kpwA2 GLY 109 H 0.02 0.49 -0.36 -0.55 8.43 8.04 2kpwA2 GLY 109 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 2kpwA2 GLY 109 HA3 0.02 0.10 0.41 -0.51 4.01 4.02 2kpwA2 GLU 110 H 0.03 -0.00 -0.93 -0.55 8.60 7.15 2kpwA2 GLU 110 HA 0.03 0.11 0.40 -0.75 4.29 4.08 2kpwA2 GLU 110 HB2 0.04 0.05 0.04 -0.04 2.09 2.18 2kpwA2 GLU 110 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 2kpwA2 GLU 110 HG2 0.05 -0.21 -0.08 -0.04 2.34 2.06 2kpwA2 GLU 110 HG3 0.09 0.02 -0.27 -0.04 2.34 2.14 2kpwA2 GLU 111 H 0.04 0.18 0.16 -0.55 8.60 8.43 2kpwA2 GLU 111 HA 0.06 0.20 1.10 -0.75 4.29 4.90 2kpwA2 GLU 111 HB2 0.02 0.06 -0.06 -0.04 2.09 2.07 2kpwA2 GLU 111 HB3 0.02 -0.03 0.11 -0.04 1.99 2.04 2kpwA2 GLU 111 HG2 -0.00 -0.06 -0.35 -0.04 2.34 1.89 2kpwA2 GLU 111 HG3 0.01 0.15 -0.01 -0.04 2.34 2.44 2kpwA2 VAL 112 H 0.04 0.41 0.31 -0.55 8.24 8.44 2kpwA2 VAL 112 HA 0.00 0.14 0.79 -0.75 4.13 4.31 2kpwA2 VAL 112 HB -0.12 0.01 0.02 -0.04 2.12 1.99 2kpwA2 VAL 112 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.02 2kpwA2 VAL 112 HG23 -0.31 0.04 0.00 -0.04 0.95 0.63 2kpwA2 ALA 113 H -0.06 0.31 0.26 -0.55 8.40 8.37 2kpwA2 ALA 113 HA -0.05 0.13 0.68 -0.75 4.34 4.34 2kpwA2 ALA 113 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.24 2kpwA2 GLN 114 H -0.04 0.27 0.21 -0.55 8.47 8.37 2kpwA2 GLN 114 HA -0.04 0.21 0.80 -0.75 4.36 4.57 2kpwA2 GLN 114 HB2 -0.02 0.08 0.03 -0.04 2.15 2.19 2kpwA2 GLN 114 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.92 2kpwA2 GLN 114 HG2 -0.02 -0.06 -0.02 -0.04 2.40 2.27 2kpwA2 GLN 114 HG3 -0.02 0.02 -0.05 -0.04 2.39 2.30 2kpwA2 GLN 114 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 2kpwA2 GLN 114 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 2kpwA2 ARG 115 H -0.04 0.73 0.31 -0.55 8.46 8.91 2kpwA2 ARG 115 HA -0.01 0.11 0.74 -0.75 4.34 4.42 2kpwA2 ARG 115 HB2 -0.03 0.02 -0.27 -0.04 1.90 1.57 2kpwA2 ARG 115 HB3 -0.03 -0.05 -0.09 -0.04 1.80 1.59 2kpwA2 ARG 115 HG2 -0.00 0.16 0.06 -0.04 1.67 1.84 2kpwA2 ARG 115 HG3 -0.01 -0.00 0.13 -0.04 1.67 1.74 2kpwA2 ARG 115 HD2 -0.02 0.04 -0.06 -0.04 3.22 3.14 2kpwA2 ARG 115 HD3 -0.02 -0.09 -0.19 -0.04 3.22 2.88 2kpwA2 SER 116 H 0.01 0.18 0.17 -0.55 8.46 8.27 2kpwA2 SER 116 HA -0.01 0.35 0.98 -0.75 4.49 5.06 2kpwA2 SER 116 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.84 2kpwA2 SER 116 HB3 -0.00 -0.03 -0.12 -0.04 3.93 3.74 2kpwA2 THR 117 H 0.03 0.21 0.04 -0.55 8.28 8.01 2kpwA2 THR 117 HA 0.03 0.09 0.54 -0.75 4.39 4.29 2kpwA2 THR 117 HB 0.06 0.03 -0.05 -0.04 4.32 4.32 2kpwA2 THR 117 HG23 0.06 0.06 -0.05 -0.04 1.22 1.25 2kpwA2 VAL 118 H 0.03 0.16 0.10 -0.55 8.24 7.97 2kpwA2 VAL 118 HA -0.03 0.09 0.58 -0.75 4.13 4.01 2kpwA2 VAL 118 HB -0.03 -0.02 0.17 -0.04 2.12 2.20 2kpwA2 VAL 118 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.65 2kpwA2 VAL 118 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 2kpwA2 PHE 119 H 0.25 0.37 0.17 -0.55 8.34 8.58 2kpwA2 PHE 119 HA 0.01 0.12 0.47 -0.75 4.62 4.46 2kpwA2 PHE 119 HB2 0.00 0.00 0.08 -0.04 3.15 3.20 2kpwA2 PHE 119 HB3 0.00 -0.01 0.08 -0.04 3.06 3.10 2kpwA2 PHE 119 HD2 -0.00 0.09 -0.01 -0.04 7.28 7.32 2kpwA2 PHE 119 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.34 2kpwA2 PHE 119 HZ -0.00 0.01 0.00 -0.04 7.32 7.28 2kpwA2 LYS 120 H -0.79 0.04 -0.23 -0.55 8.42 6.90 2kpwA2 LYS 120 HA -0.19 0.16 0.83 -0.75 4.32 4.37 2kpwA2 LYS 120 HB2 -0.72 -0.02 0.02 -0.04 1.87 1.10 2kpwA2 LYS 120 HB3 -0.54 -0.03 0.14 -0.04 1.79 1.32 2kpwA2 LYS 120 HG2 -0.17 -0.04 -0.03 -0.04 1.46 1.19 2kpwA2 LYS 120 HG3 -0.15 0.12 -0.23 -0.04 1.46 1.15 2kpwA2 LYS 120 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.54 2kpwA2 LYS 120 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2kpwA2 LYS 120 HE2 -0.06 0.01 0.14 -0.04 2.99 3.04 2kpwA2 LYS 120 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.93 2kpwA2 THR 121 H -0.07 0.21 0.03 -0.55 8.28 7.91 2kpwA2 THR 121 HA -0.06 0.09 0.57 -0.75 4.39 4.23 2kpwA2 THR 121 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 2kpwA2 THR 121 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 2kpwA2 THR 122 H -0.04 0.11 0.06 -0.55 8.28 7.87 2kpwA2 THR 122 HA -0.02 0.11 0.24 -0.75 4.39 3.96 2kpwA2 THR 122 HB -0.04 0.19 -0.01 -0.04 4.32 4.42 2kpwA2 THR 122 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96