============================================================================= 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 -5.247 -9.603 -23.178 -99.200 -91.000 HIS 4 0.900 -12.989 -9.911 -21.889 -99.200 -91.000 HIS 5 0.900 -7.218 -14.022 -19.336 -99.200 -91.000 HIS 6 0.900 -14.208 -16.867 -18.263 -99.200 -91.000 HIS 7 0.900 -11.509 -15.147 -10.640 -99.200 -91.000 HIS 8 0.900 -18.494 -15.100 -10.888 -99.200 -91.000 HIS 10 0.900 -20.215 -9.190 -5.629 -99.200 -91.000 PHE 26 1.000 10.170 -1.420 0.981 -99.200 -91.000 TRP 42 1.040 -8.359 -3.178 -2.096 -99.200 -91.000 TRP6 42 1.020 -8.116 -3.065 0.245 -99.200 -91.000 TYR 55 0.840 -0.705 0.761 -7.268 -99.200 -91.000 TYR 57 0.840 -3.486 -1.402 -4.085 -99.200 -91.000 TYR 61 0.840 -2.263 -9.715 -6.816 -99.200 -91.000 TRP 72 1.040 8.679 -3.912 -4.275 -99.200 -91.000 TRP6 72 1.020 10.766 -3.771 -3.181 -99.200 -91.000 TRP 88 1.040 2.061 4.204 -8.231 -99.200 -91.000 TRP6 88 1.020 2.144 5.828 -6.526 -99.200 -91.000 TRP 94 1.040 8.239 8.235 -0.350 -99.200 -91.000 TRP6 94 1.020 7.558 6.387 -1.650 -99.200 -91.000 PHE 119 1.000 5.472 12.387 13.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA11 MET 1 HA 0.03 -0.03 0.12 -0.75 4.52 3.89 2kpwA11 MET 1 HB2 0.04 0.02 0.00 -0.04 2.15 2.18 2kpwA11 MET 1 HB3 0.05 -0.22 0.15 -0.04 2.03 1.97 2kpwA11 MET 1 HG2 0.02 0.00 0.05 -0.04 2.63 2.66 2kpwA11 MET 1 HG3 0.02 0.02 0.04 -0.04 2.56 2.60 2kpwA11 MET 1 HE3 0.04 -0.01 0.04 -0.04 2.10 2.13 2kpwA11 GLY 2 H 0.08 -0.02 0.09 -0.55 8.43 8.03 2kpwA11 GLY 2 HA2 0.15 0.01 0.22 -0.51 4.01 3.87 2kpwA11 GLY 2 HA3 0.07 0.22 0.85 -0.51 4.01 4.63 2kpwA11 HIS 3 H 0.14 0.06 0.12 -0.55 8.41 8.19 2kpwA11 HIS 3 HA -0.17 0.19 0.82 -0.75 4.63 4.72 2kpwA11 HIS 3 HB2 -0.03 0.00 0.05 -0.04 3.26 3.24 2kpwA11 HIS 3 HB3 0.00 -0.02 0.22 -0.04 3.20 3.36 2kpwA11 HIS 3 HD2 -0.05 0.01 -0.00 -0.04 6.97 6.88 2kpwA11 HIS 3 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.74 2kpwA11 HIS 4 H -0.67 0.31 0.16 -0.55 8.41 7.67 2kpwA11 HIS 4 HA -0.16 0.18 0.73 -0.75 4.63 4.63 2kpwA11 HIS 4 HB2 -0.03 -0.04 0.04 -0.04 3.26 3.19 2kpwA11 HIS 4 HB3 -0.02 0.06 -0.17 -0.04 3.20 3.02 2kpwA11 HIS 4 HD2 -0.01 -0.09 -0.32 -0.04 6.97 6.50 2kpwA11 HIS 4 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 2kpwA11 HIS 5 H 0.13 0.22 0.10 -0.55 8.41 8.32 2kpwA11 HIS 5 HA -0.09 0.13 0.78 -0.75 4.63 4.70 2kpwA11 HIS 5 HB2 -0.04 -0.00 0.09 -0.04 3.26 3.27 2kpwA11 HIS 5 HB3 -0.11 0.04 -0.04 -0.04 3.20 3.05 2kpwA11 HIS 5 HD2 -0.09 -0.01 -0.16 -0.04 6.97 6.66 2kpwA11 HIS 5 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.60 2kpwA11 HIS 6 H -0.08 0.16 0.05 -0.55 8.41 8.00 2kpwA11 HIS 6 HA 0.12 0.03 0.40 -0.75 4.63 4.43 2kpwA11 HIS 6 HB2 0.08 0.01 0.00 -0.04 3.26 3.32 2kpwA11 HIS 6 HB3 0.10 0.01 0.08 -0.04 3.20 3.35 2kpwA11 HIS 6 HD2 0.06 0.03 0.06 -0.04 6.97 7.07 2kpwA11 HIS 6 HE1 0.04 0.00 0.04 -0.04 7.75 7.78 2kpwA11 HIS 7 H 0.20 0.27 0.31 -0.55 8.41 8.64 2kpwA11 HIS 7 HA 0.07 0.09 0.60 -0.75 4.63 4.63 2kpwA11 HIS 7 HB2 -0.01 0.06 -0.20 -0.04 3.26 3.07 2kpwA11 HIS 7 HB3 0.00 0.01 0.03 -0.04 3.20 3.19 2kpwA11 HIS 7 HD2 -0.07 -0.07 -0.40 -0.04 6.97 6.39 2kpwA11 HIS 7 HE1 -0.06 -0.02 -0.06 -0.04 7.75 7.58 2kpwA11 HIS 8 H -0.44 0.25 0.13 -0.55 8.41 7.81 2kpwA11 HIS 8 HA 0.02 0.16 0.83 -0.75 4.63 4.89 2kpwA11 HIS 8 HB2 -0.10 -0.02 -0.00 -0.04 3.26 3.10 2kpwA11 HIS 8 HB3 -0.03 0.05 -0.17 -0.04 3.20 3.01 2kpwA11 HIS 8 HD2 -0.03 -0.00 -0.11 -0.04 6.97 6.78 2kpwA11 HIS 8 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.65 2kpwA11 SER 9 H -0.03 0.18 0.01 -0.55 8.46 8.07 2kpwA11 SER 9 HA -0.04 0.04 0.41 -0.75 4.49 4.14 2kpwA11 SER 9 HB2 0.02 0.00 -0.07 -0.04 3.95 3.86 2kpwA11 SER 9 HB3 -0.03 0.24 0.03 -0.04 3.93 4.12 2kpwA11 HIS 10 H -0.01 0.16 0.05 -0.55 8.41 8.07 2kpwA11 HIS 10 HA 0.03 0.11 0.66 -0.75 4.63 4.67 2kpwA11 HIS 10 HB2 0.02 -0.01 0.19 -0.04 3.26 3.43 2kpwA11 HIS 10 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 2kpwA11 HIS 10 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 2kpwA11 HIS 10 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2kpwA11 MET 11 H 0.07 0.32 0.18 -0.55 8.47 8.49 2kpwA11 MET 11 HA 0.06 0.13 0.75 -0.75 4.52 4.70 2kpwA11 MET 11 HB2 0.06 0.08 -0.01 -0.04 2.15 2.24 2kpwA11 MET 11 HB3 0.06 -0.15 -0.00 -0.04 2.03 1.90 2kpwA11 MET 11 HG2 0.04 0.04 -0.29 -0.04 2.63 2.38 2kpwA11 MET 11 HG3 0.03 -0.02 -0.04 -0.04 2.56 2.49 2kpwA11 MET 11 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 2kpwA11 THR 12 H 0.05 0.12 0.13 -0.55 8.28 8.02 2kpwA11 THR 12 HA 0.01 0.15 0.42 -0.75 4.39 4.21 2kpwA11 THR 12 HB 0.02 0.04 0.07 -0.04 4.32 4.41 2kpwA11 THR 12 HG23 0.04 -0.03 0.03 -0.04 1.22 1.22 2kpwA11 GLY 13 H 0.10 -0.03 -0.11 -0.55 8.43 7.83 2kpwA11 GLY 13 HA2 0.22 -0.05 0.24 -0.51 4.01 3.91 2kpwA11 GLY 13 HA3 0.41 0.21 0.36 -0.51 4.01 4.48 2kpwA11 ASN 14 H 0.11 0.02 -0.05 -0.55 8.53 8.07 2kpwA11 ASN 14 HA 0.14 0.23 0.62 -0.75 4.76 5.01 2kpwA11 ASN 14 HB2 0.06 0.01 -0.02 -0.04 2.88 2.89 2kpwA11 ASN 14 HB3 0.06 -0.13 0.06 -0.04 2.79 2.73 2kpwA11 ASN 14 HD21 0.03 -0.10 -0.09 -0.04 7.03 6.83 2kpwA11 ASN 14 HD22 0.03 0.05 -0.08 -0.04 7.74 7.69 2kpwA11 VAL 15 H 0.35 0.45 0.12 -0.55 8.24 8.61 2kpwA11 VAL 15 HA 0.00 -0.12 1.03 -0.75 4.13 4.30 2kpwA11 VAL 15 HB -0.40 0.05 -0.06 -0.04 2.12 1.67 2kpwA11 VAL 15 HG13 -0.26 0.01 -0.34 -0.04 0.97 0.34 2kpwA11 VAL 15 HG23 -0.23 -0.03 -0.31 -0.04 0.95 0.34 2kpwA11 CYS 16 H -0.00 0.68 0.31 -0.55 8.50 8.94 2kpwA11 CYS 16 HA 0.06 0.18 0.87 -0.75 4.58 4.93 2kpwA11 CYS 16 HB2 0.02 0.04 0.00 -0.04 2.97 2.99 2kpwA11 CYS 16 HB3 0.02 0.04 0.04 -0.04 2.97 3.03 2kpwA11 ILE 17 H 0.03 0.18 0.08 -0.55 8.25 7.98 2kpwA11 ILE 17 HA 0.00 0.01 0.73 -0.75 4.18 4.17 2kpwA11 ILE 17 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2kpwA11 ILE 17 HG12 0.03 0.01 -0.20 -0.04 1.49 1.29 2kpwA11 ILE 17 HG13 0.04 -0.04 -0.12 -0.04 1.21 1.05 2kpwA11 ILE 17 HG23 0.01 0.01 -0.32 -0.04 0.93 0.59 2kpwA11 ILE 17 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 2kpwA11 GLU 18 H 0.01 0.23 0.26 -0.55 8.60 8.56 2kpwA11 GLU 18 HA 0.01 0.11 0.60 -0.75 4.29 4.26 2kpwA11 GLU 18 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 2kpwA11 GLU 18 HB3 0.02 0.15 0.26 -0.04 1.99 2.38 2kpwA11 GLU 18 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 2kpwA11 GLU 18 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.27 2kpwA11 GLU 19 H 0.02 0.38 0.21 -0.55 8.60 8.66 2kpwA11 GLU 19 HA -0.00 0.09 0.46 -0.75 4.29 4.08 2kpwA11 GLU 19 HB2 -0.00 0.18 -0.22 -0.04 2.09 2.01 2kpwA11 GLU 19 HB3 0.00 -0.05 -0.12 -0.04 1.99 1.78 2kpwA11 GLU 19 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 2kpwA11 GLU 19 HG3 -0.02 0.20 0.04 -0.04 2.34 2.52 2kpwA11 ILE 20 H -0.00 0.14 0.13 -0.55 8.25 7.97 2kpwA11 ILE 20 HA 0.03 0.05 0.88 -0.75 4.18 4.38 2kpwA11 ILE 20 HB 0.06 0.00 0.08 -0.04 1.89 1.99 2kpwA11 ILE 20 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 2kpwA11 ILE 20 HG13 0.01 -0.05 -0.10 -0.04 1.21 1.03 2kpwA11 ILE 20 HG23 0.38 0.08 -0.04 -0.04 0.93 1.31 2kpwA11 ILE 20 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 2kpwA11 ASP 21 H -0.20 0.49 0.34 -0.55 8.40 8.48 2kpwA11 ASP 21 HA -0.36 0.07 0.43 -0.75 4.63 4.02 2kpwA11 ASP 21 HB2 -2.06 0.09 0.15 -0.04 2.71 0.85 2kpwA11 ASP 21 HB3 -0.81 -0.04 0.28 -0.04 2.70 2.08 2kpwA11 VAL 22 H -0.20 0.13 0.22 -0.55 8.24 7.84 2kpwA11 VAL 22 HA -0.08 0.18 0.42 -0.75 4.13 3.90 2kpwA11 VAL 22 HB -0.06 0.04 0.13 -0.04 2.12 2.19 2kpwA11 VAL 22 HG13 -0.07 -0.00 0.02 -0.04 0.97 0.87 2kpwA11 VAL 22 HG23 -0.04 0.03 0.01 -0.04 0.95 0.91 2kpwA11 ASP 23 H -0.24 -0.07 -0.05 -0.55 8.40 7.49 2kpwA11 ASP 23 HA -0.16 0.23 0.67 -0.75 4.63 4.62 2kpwA11 ASP 23 HB2 -0.10 0.03 0.08 -0.04 2.71 2.68 2kpwA11 ASP 23 HB3 -0.19 -0.17 0.08 -0.04 2.70 2.38 2kpwA11 GLY 24 H -0.49 -0.12 -0.23 -0.55 8.43 7.04 2kpwA11 GLY 24 HA2 -1.40 0.10 0.25 -0.51 4.01 2.45 2kpwA11 GLY 24 HA3 -1.12 0.35 0.83 -0.51 4.01 3.56 2kpwA11 LYS 25 H -0.49 -0.06 0.01 -0.55 8.42 7.33 2kpwA11 LYS 25 HA -0.17 0.14 0.55 -0.75 4.32 4.08 2kpwA11 LYS 25 HB2 0.09 -0.07 0.08 -0.04 1.87 1.93 2kpwA11 LYS 25 HB3 0.39 0.03 0.04 -0.04 1.79 2.21 2kpwA11 LYS 25 HG2 0.02 0.07 -0.03 -0.04 1.46 1.48 2kpwA11 LYS 25 HG3 -0.07 -0.05 -0.07 -0.04 1.46 1.22 2kpwA11 LYS 25 HD2 0.21 -0.05 0.01 -0.04 1.69 1.81 2kpwA11 LYS 25 HD3 0.28 0.07 0.03 -0.04 1.68 2.02 2kpwA11 LYS 25 HE2 0.08 0.02 -0.00 -0.04 2.99 3.05 2kpwA11 LYS 25 HE3 0.04 0.05 -0.01 -0.04 2.99 3.04 2kpwA11 PHE 26 H -0.64 0.01 0.01 -0.55 8.34 7.16 2kpwA11 PHE 26 HA -0.00 0.40 0.79 -0.75 4.62 5.06 2kpwA11 PHE 26 HB2 -0.74 -0.01 -0.27 -0.04 3.15 2.09 2kpwA11 PHE 26 HB3 -0.92 0.05 -0.36 -0.04 3.06 1.78 2kpwA11 PHE 26 HD2 -0.42 -0.01 -0.29 -0.04 7.28 6.52 2kpwA11 PHE 26 HE2 -0.16 0.05 -0.05 -0.04 7.38 7.18 2kpwA11 PHE 26 HZ -0.13 0.05 -0.03 -0.04 7.32 7.17 2kpwA11 ILE 27 H 0.15 0.73 0.24 -0.55 8.25 8.81 2kpwA11 ILE 27 HA 0.09 0.06 0.84 -0.75 4.18 4.42 2kpwA11 ILE 27 HB 0.09 0.02 0.16 -0.04 1.89 2.13 2kpwA11 ILE 27 HG12 0.25 -0.02 -0.04 -0.04 1.49 1.64 2kpwA11 ILE 27 HG13 0.44 -0.01 -0.36 -0.04 1.21 1.25 2kpwA11 ILE 27 HG23 0.04 -0.00 -0.23 -0.04 0.93 0.69 2kpwA11 ILE 27 HD13 -0.14 0.01 -0.11 -0.04 0.88 0.61 2kpwA11 ARG 28 H 0.11 0.36 0.15 -0.55 8.46 8.54 2kpwA11 ARG 28 HA -0.01 0.07 0.76 -0.75 4.34 4.41 2kpwA11 ARG 28 HB2 0.06 -0.06 -0.01 -0.04 1.90 1.85 2kpwA11 ARG 28 HB3 0.08 0.02 0.14 -0.04 1.80 2.00 2kpwA11 ARG 28 HG2 -0.01 0.03 -0.30 -0.04 1.67 1.36 2kpwA11 ARG 28 HG3 -0.06 -0.01 -0.24 -0.04 1.67 1.32 2kpwA11 ARG 28 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 2kpwA11 ARG 28 HD3 -0.11 -0.03 -0.08 -0.04 3.22 2.96 2kpwA11 LEU 29 H -0.00 0.63 0.37 -0.55 8.37 8.83 2kpwA11 LEU 29 HA -0.00 -0.07 0.99 -0.75 4.35 4.51 2kpwA11 LEU 29 HB2 -0.03 0.07 0.11 -0.04 1.64 1.75 2kpwA11 LEU 29 HB3 -0.07 0.08 -0.01 -0.04 1.64 1.59 2kpwA11 LEU 29 HG 0.00 -0.06 -0.11 -0.04 1.64 1.43 2kpwA11 LEU 29 HD13 0.05 -0.04 -0.23 -0.04 0.93 0.67 2kpwA11 LEU 29 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.66 2kpwA11 LYS 30 H -0.02 0.77 0.29 -0.55 8.42 8.90 2kpwA11 LYS 30 HA -0.02 0.10 1.01 -0.75 4.32 4.65 2kpwA11 LYS 30 HB2 -0.00 -0.04 -0.17 -0.04 1.87 1.62 2kpwA11 LYS 30 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 2kpwA11 LYS 30 HG2 -0.00 0.03 -0.50 -0.04 1.46 0.95 2kpwA11 LYS 30 HG3 -0.00 0.06 -0.26 -0.04 1.46 1.22 2kpwA11 LYS 30 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 2kpwA11 LYS 30 HD3 0.00 -0.05 -0.13 -0.04 1.68 1.47 2kpwA11 LYS 30 HE2 0.00 0.13 -0.04 -0.04 2.99 3.04 2kpwA11 LYS 30 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 2kpwA11 ASN 31 H -0.03 0.55 0.20 -0.55 8.53 8.70 2kpwA11 ASN 31 HA -0.05 -0.06 0.69 -0.75 4.76 4.58 2kpwA11 ASN 31 HB2 -0.06 -0.06 0.06 -0.04 2.88 2.78 2kpwA11 ASN 31 HB3 -0.02 0.25 0.21 -0.04 2.79 3.19 2kpwA11 ASN 31 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 2kpwA11 ASN 31 HD22 0.01 0.00 -0.16 -0.04 7.74 7.55 2kpwA11 THR 32 H 0.01 0.23 0.47 -0.55 8.28 8.44 2kpwA11 THR 32 HA 0.01 0.15 0.53 -0.75 4.39 4.32 2kpwA11 THR 32 HB 0.02 -0.01 0.12 -0.04 4.32 4.40 2kpwA11 THR 32 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 2kpwA11 SER 33 H 0.02 0.02 -0.34 -0.55 8.46 7.61 2kpwA11 SER 33 HA 0.03 0.05 0.53 -0.75 4.49 4.35 2kpwA11 SER 33 HB2 0.03 -0.10 0.16 -0.04 3.95 4.00 2kpwA11 SER 33 HB3 0.04 -0.10 0.12 -0.04 3.93 3.95 2kpwA11 GLU 34 H 0.02 0.08 0.19 -0.55 8.60 8.35 2kpwA11 GLU 34 HA 0.01 0.19 0.56 -0.75 4.29 4.30 2kpwA11 GLU 34 HB2 0.02 -0.04 0.09 -0.04 2.09 2.11 2kpwA11 GLU 34 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 2kpwA11 GLU 34 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2kpwA11 GLU 34 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 2kpwA11 GLN 35 H 0.02 0.04 -0.05 -0.55 8.47 7.94 2kpwA11 GLN 35 HA 0.01 0.17 0.71 -0.75 4.36 4.49 2kpwA11 GLN 35 HB2 0.01 0.05 -0.15 -0.04 2.15 2.02 2kpwA11 GLN 35 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.95 2kpwA11 GLN 35 HG2 0.01 0.10 0.02 -0.04 2.40 2.49 2kpwA11 GLN 35 HG3 0.01 -0.00 0.12 -0.04 2.39 2.48 2kpwA11 GLN 35 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2kpwA11 GLN 35 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2kpwA11 ASP 36 H 0.01 0.11 0.11 -0.55 8.40 8.08 2kpwA11 ASP 36 HA 0.02 0.17 0.36 -0.75 4.63 4.42 2kpwA11 ASP 36 HB2 0.01 -0.02 0.05 -0.04 2.71 2.72 2kpwA11 ASP 36 HB3 0.02 0.05 -0.16 -0.04 2.70 2.57 2kpwA11 GLN 37 H 0.01 0.66 0.24 -0.55 8.47 8.83 2kpwA11 GLN 37 HA 0.01 0.23 0.87 -0.75 4.36 4.71 2kpwA11 GLN 37 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2kpwA11 GLN 37 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 2kpwA11 GLN 37 HG2 0.03 0.39 -0.35 -0.04 2.40 2.42 2kpwA11 GLN 37 HG3 0.05 -0.19 0.01 -0.04 2.39 2.22 2kpwA11 GLN 37 HE21 0.02 0.56 0.02 -0.04 6.97 7.54 2kpwA11 GLN 37 HE22 0.03 -0.07 0.03 -0.04 7.69 7.65 2kpwA11 PRO 38 HA -0.22 0.16 0.64 -0.51 4.44 4.51 2kpwA11 PRO 38 HB2 -0.19 -0.00 0.15 -0.04 2.28 2.21 2kpwA11 PRO 38 HB3 -0.18 0.06 0.10 -0.04 2.02 1.96 2kpwA11 PRO 38 HG2 -0.03 0.04 -0.12 -0.04 2.03 1.88 2kpwA11 PRO 38 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.01 2kpwA11 PRO 38 HD2 0.01 0.06 0.14 -0.04 3.68 3.84 2kpwA11 PRO 38 HD3 -0.01 0.18 0.08 -0.04 3.65 3.86 2kpwA11 MET 39 H -0.05 0.04 -1.04 -0.55 8.47 6.87 2kpwA11 MET 39 HA -0.08 -0.03 0.23 -0.75 4.52 3.89 2kpwA11 MET 39 HB2 -0.16 -0.05 -0.15 -0.04 2.15 1.75 2kpwA11 MET 39 HB3 -0.19 0.13 0.21 -0.04 2.03 2.14 2kpwA11 MET 39 HG2 -0.12 -0.01 -0.02 -0.04 2.63 2.43 2kpwA11 MET 39 HG3 -0.52 0.10 -0.16 -0.04 2.56 1.94 2kpwA11 MET 39 HE3 -1.72 -0.00 -0.12 -0.04 2.10 0.22 2kpwA11 GLY 40 H -0.04 0.45 0.34 -0.55 8.43 8.62 2kpwA11 GLY 40 HA2 0.06 0.03 0.21 -0.51 4.01 3.81 2kpwA11 GLY 40 HA3 0.20 0.17 0.70 -0.51 4.01 4.57 2kpwA11 GLY 41 H 0.10 0.14 0.05 -0.55 8.43 8.16 2kpwA11 GLY 41 HA2 0.15 0.25 0.51 -0.51 4.01 4.41 2kpwA11 GLY 41 HA3 0.07 0.02 0.38 -0.51 4.01 3.96 2kpwA11 TRP 42 H 0.41 0.28 0.14 -0.55 7.97 8.25 2kpwA11 TRP 42 HA -0.10 0.14 0.91 -0.75 4.62 4.82 2kpwA11 TRP 42 HB2 -0.75 -0.05 0.01 -0.04 3.23 2.40 2kpwA11 TRP 42 HB3 -0.34 0.03 -0.08 -0.04 3.23 2.80 2kpwA11 TRP 42 HD1 -0.13 -0.05 -0.87 -0.04 7.22 6.13 2kpwA11 TRP 42 HE1 -0.10 0.49 -0.18 -0.04 10.20 10.36 2kpwA11 TRP 42 HE3 -0.24 -0.02 -0.16 -0.04 7.59 7.13 2kpwA11 TRP 42 HZ2 -0.08 -0.05 0.03 -0.04 7.44 7.30 2kpwA11 TRP 42 HZ3 -0.11 0.02 -0.06 -0.04 7.13 6.94 2kpwA11 TRP 42 HH2 -0.07 -0.06 0.09 -0.04 7.19 7.11 2kpwA11 GLU 43 H 0.06 0.62 0.27 -0.55 8.60 9.00 2kpwA11 GLU 43 HA 0.08 0.23 0.94 -0.75 4.29 4.79 2kpwA11 GLU 43 HB2 0.01 0.05 -0.04 -0.04 2.09 2.07 2kpwA11 GLU 43 HB3 0.00 -0.01 0.11 -0.04 1.99 2.06 2kpwA11 GLU 43 HG2 0.01 -0.06 -0.35 -0.04 2.34 1.89 2kpwA11 GLU 43 HG3 0.00 -0.00 -0.17 -0.04 2.34 2.12 2kpwA11 MET 44 H 0.10 0.71 0.20 -0.55 8.47 8.94 2kpwA11 MET 44 HA 0.09 0.39 1.04 -0.75 4.52 5.29 2kpwA11 MET 44 HB2 0.39 -0.02 0.02 -0.04 2.15 2.50 2kpwA11 MET 44 HB3 0.09 -0.04 0.24 -0.04 2.03 2.28 2kpwA11 MET 44 HG2 -0.03 -0.05 -0.25 -0.04 2.63 2.26 2kpwA11 MET 44 HG3 0.07 0.07 -0.10 -0.04 2.56 2.56 2kpwA11 MET 44 HE3 -0.12 0.00 -0.02 -0.04 2.10 1.92 2kpwA11 ILE 45 H 0.02 0.58 0.27 -0.55 8.25 8.57 2kpwA11 ILE 45 HA -0.01 0.13 0.66 -0.75 4.18 4.20 2kpwA11 ILE 45 HB -0.00 -0.06 0.17 -0.04 1.89 1.95 2kpwA11 ILE 45 HG12 0.00 0.03 -0.10 -0.04 1.49 1.37 2kpwA11 ILE 45 HG13 0.01 -0.01 -0.24 -0.04 1.21 0.92 2kpwA11 ILE 45 HG23 0.00 -0.00 -0.25 -0.04 0.93 0.64 2kpwA11 ILE 45 HD13 0.01 -0.02 -0.18 -0.04 0.88 0.65 2kpwA11 ARG 46 H -0.03 0.75 0.30 -0.55 8.46 8.92 2kpwA11 ARG 46 HA -0.06 0.13 0.88 -0.75 4.34 4.54 2kpwA11 ARG 46 HB2 -0.12 -0.02 0.01 -0.04 1.90 1.73 2kpwA11 ARG 46 HB3 -0.07 0.05 0.24 -0.04 1.80 1.98 2kpwA11 ARG 46 HG2 -0.20 -0.02 -0.31 -0.04 1.67 1.11 2kpwA11 ARG 46 HG3 -0.18 -0.03 -0.16 -0.04 1.67 1.26 2kpwA11 ARG 46 HD2 -0.72 -0.03 -0.13 -0.04 3.22 2.31 2kpwA11 ARG 46 HD3 -0.43 0.01 -0.09 -0.04 3.22 2.67 2kpwA11 LYS 47 H -0.04 0.66 0.22 -0.55 8.42 8.70 2kpwA11 LYS 47 HA -0.02 0.23 0.72 -0.75 4.32 4.49 2kpwA11 LYS 47 HB2 -0.02 -0.07 0.26 -0.04 1.87 2.00 2kpwA11 LYS 47 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.84 2kpwA11 LYS 47 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.25 2kpwA11 LYS 47 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 2kpwA11 LYS 47 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 2kpwA11 LYS 47 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2kpwA11 LYS 47 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2kpwA11 LYS 47 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2kpwA11 ILE 48 H -0.05 0.41 0.14 -0.55 8.25 8.21 2kpwA11 ILE 48 HA -0.05 0.06 0.81 -0.75 4.18 4.25 2kpwA11 ILE 48 HB -0.20 -0.04 -0.12 -0.04 1.89 1.49 2kpwA11 ILE 48 HG12 -0.02 0.02 -0.30 -0.04 1.49 1.16 2kpwA11 ILE 48 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.05 2kpwA11 ILE 48 HG23 -0.10 0.04 0.04 -0.04 0.93 0.87 2kpwA11 ILE 48 HD13 -0.13 -0.03 -0.06 -0.04 0.88 0.61 2kpwA11 GLY 49 H -0.00 0.22 0.13 -0.55 8.43 8.23 2kpwA11 GLY 49 HA2 0.02 0.03 0.34 -0.51 4.01 3.88 2kpwA11 GLY 49 HA3 0.01 0.09 0.56 -0.51 4.01 4.16 2kpwA11 ASP 50 H 0.00 0.10 -0.14 -0.55 8.40 7.82 2kpwA11 ASP 50 HA 0.01 -0.00 0.29 -0.75 4.63 4.17 2kpwA11 ASP 50 HB2 0.01 -0.06 -0.13 -0.04 2.71 2.50 2kpwA11 ASP 50 HB3 0.01 0.23 0.27 -0.04 2.70 3.17 2kpwA11 THR 51 H 0.01 0.60 -0.26 -0.55 8.28 8.08 2kpwA11 THR 51 HA 0.01 0.02 0.37 -0.75 4.39 4.03 2kpwA11 THR 51 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2kpwA11 THR 51 HG23 0.01 0.03 -0.06 -0.04 1.22 1.15 2kpwA11 SER 52 H 0.02 0.15 0.13 -0.55 8.46 8.21 2kpwA11 SER 52 HA 0.00 0.23 0.91 -0.75 4.49 4.87 2kpwA11 SER 52 HB2 0.01 -0.04 -0.20 -0.04 3.95 3.68 2kpwA11 SER 52 HB3 0.01 0.05 -0.16 -0.04 3.93 3.79 2kpwA11 VAL 53 H 0.03 0.59 0.22 -0.55 8.24 8.53 2kpwA11 VAL 53 HA 0.12 0.16 0.86 -0.75 4.13 4.51 2kpwA11 VAL 53 HB 0.10 0.03 -0.03 -0.04 2.12 2.17 2kpwA11 VAL 53 HG13 0.17 0.02 0.06 -0.04 0.97 1.19 2kpwA11 VAL 53 HG23 0.35 0.01 -0.04 -0.04 0.95 1.23 2kpwA11 SER 54 H 0.17 0.20 0.14 -0.55 8.46 8.43 2kpwA11 SER 54 HA -0.05 0.38 1.06 -0.75 4.49 5.13 2kpwA11 SER 54 HB2 -0.00 0.01 -0.22 -0.04 3.95 3.69 2kpwA11 SER 54 HB3 0.02 -0.05 -0.21 -0.04 3.93 3.65 2kpwA11 TYR 55 H -0.23 0.61 0.32 -0.55 8.29 8.44 2kpwA11 TYR 55 HA -0.45 0.15 0.94 -0.75 4.56 4.44 2kpwA11 TYR 55 HB2 -2.58 0.02 -0.00 -0.04 3.06 0.45 2kpwA11 TYR 55 HB3 -0.88 -0.02 0.15 -0.04 2.98 2.19 2kpwA11 TYR 55 HD2 -0.70 -0.04 -0.02 -0.04 7.15 6.35 2kpwA11 TYR 55 HE2 -0.55 -0.03 -0.09 -0.04 6.85 6.15 2kpwA11 LYS 56 H -0.28 0.17 0.14 -0.55 8.42 7.89 2kpwA11 LYS 56 HA -0.14 0.25 0.97 -0.75 4.32 4.64 2kpwA11 LYS 56 HB2 -0.06 -0.04 0.05 -0.04 1.87 1.79 2kpwA11 LYS 56 HB3 -0.10 -0.03 0.14 -0.04 1.79 1.75 2kpwA11 LYS 56 HG2 -0.04 0.25 -0.11 -0.04 1.46 1.53 2kpwA11 LYS 56 HG3 -0.01 0.00 0.01 -0.04 1.46 1.43 2kpwA11 LYS 56 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2kpwA11 LYS 56 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2kpwA11 LYS 56 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2kpwA11 LYS 56 HE3 -0.00 0.05 -0.07 -0.04 2.99 2.93 2kpwA11 TYR 57 H 0.14 0.69 0.37 -0.55 8.29 8.94 2kpwA11 TYR 57 HA -0.35 0.07 0.59 -0.75 4.56 4.12 2kpwA11 TYR 57 HB2 0.05 -0.30 0.29 -0.04 3.06 3.06 2kpwA11 TYR 57 HB3 -0.05 0.08 0.19 -0.04 2.98 3.16 2kpwA11 TYR 57 HD2 -0.09 0.14 -0.03 -0.04 7.15 7.13 2kpwA11 TYR 57 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 2kpwA11 THR 58 H 0.14 0.16 0.22 -0.55 8.28 8.25 2kpwA11 THR 58 HA 0.06 0.16 0.66 -0.75 4.39 4.52 2kpwA11 THR 58 HB 0.05 0.11 -0.14 -0.04 4.32 4.29 2kpwA11 THR 58 HG23 0.12 -0.01 -0.13 -0.04 1.22 1.15 2kpwA11 SER 59 H 0.02 0.21 0.09 -0.55 8.46 8.24 2kpwA11 SER 59 HA -0.23 0.18 1.07 -0.75 4.49 4.76 2kpwA11 SER 59 HB2 -0.08 -0.03 -0.01 -0.04 3.95 3.80 2kpwA11 SER 59 HB3 -0.06 0.01 0.19 -0.04 3.93 4.03 2kpwA11 ARG 60 H -0.07 0.17 0.12 -0.55 8.46 8.13 2kpwA11 ARG 60 HA -0.02 0.18 0.53 -0.75 4.34 4.28 2kpwA11 ARG 60 HB2 0.07 0.03 0.15 -0.04 1.90 2.12 2kpwA11 ARG 60 HB3 0.08 0.05 -0.05 -0.04 1.80 1.84 2kpwA11 ARG 60 HG2 0.20 -0.02 -0.15 -0.04 1.67 1.67 2kpwA11 ARG 60 HG3 0.43 -0.02 -0.19 -0.04 1.67 1.85 2kpwA11 ARG 60 HD2 0.10 -0.05 -0.12 -0.04 3.22 3.10 2kpwA11 ARG 60 HD3 0.09 0.03 -0.16 -0.04 3.22 3.14 2kpwA11 TYR 61 H -0.28 0.19 0.17 -0.55 8.29 7.81 2kpwA11 TYR 61 HA -0.04 0.17 0.59 -0.75 4.56 4.52 2kpwA11 TYR 61 HB2 -0.02 0.02 -0.00 -0.04 3.06 3.02 2kpwA11 TYR 61 HB3 -0.01 0.12 -0.27 -0.04 2.98 2.79 2kpwA11 TYR 61 HD2 -0.00 -0.02 -0.36 -0.04 7.15 6.72 2kpwA11 TYR 61 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 2kpwA11 VAL 62 H 0.13 0.23 0.05 -0.55 8.24 8.10 2kpwA11 VAL 62 HA -0.09 0.11 0.75 -0.75 4.13 4.15 2kpwA11 VAL 62 HB 0.02 0.01 0.03 -0.04 2.12 2.14 2kpwA11 VAL 62 HG13 0.00 -0.00 -0.37 -0.04 0.97 0.56 2kpwA11 VAL 62 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 2kpwA11 LEU 63 H 0.00 0.48 0.11 -0.55 8.37 8.41 2kpwA11 LEU 63 HA 0.15 0.05 0.44 -0.75 4.35 4.23 2kpwA11 LEU 63 HB2 0.13 -0.01 0.11 -0.04 1.64 1.82 2kpwA11 LEU 63 HB3 0.03 -0.05 0.11 -0.04 1.64 1.68 2kpwA11 LEU 63 HG 0.03 -0.05 -0.06 -0.04 1.64 1.51 2kpwA11 LEU 63 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.77 2kpwA11 LEU 63 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.90 2kpwA11 LYS 64 H 0.04 0.13 0.16 -0.55 8.42 8.20 2kpwA11 LYS 64 HA 0.02 0.02 0.35 -0.75 4.32 3.95 2kpwA11 LYS 64 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 2kpwA11 LYS 64 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2kpwA11 LYS 64 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 2kpwA11 LYS 64 HG3 0.03 0.01 0.13 -0.04 1.46 1.59 2kpwA11 LYS 64 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2kpwA11 LYS 64 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2kpwA11 LYS 64 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 2kpwA11 LYS 64 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2kpwA11 ALA 65 H 0.01 0.07 0.08 -0.55 8.40 8.02 2kpwA11 ALA 65 HA 0.01 0.05 0.15 -0.75 4.34 3.79 2kpwA11 ALA 65 HB3 0.01 -0.00 -0.11 -0.04 1.41 1.27 2kpwA11 GLY 66 H 0.01 0.20 0.16 -0.55 8.43 8.26 2kpwA11 GLY 66 HA2 0.01 0.13 0.40 -0.51 4.01 4.03 2kpwA11 GLY 66 HA3 0.01 0.01 0.44 -0.51 4.01 3.96 2kpwA11 GLN 67 H 0.01 0.35 -0.48 -0.55 8.47 7.80 2kpwA11 GLN 67 HA 0.00 0.06 0.40 -0.75 4.36 4.07 2kpwA11 GLN 67 HB2 0.01 -0.02 -0.10 -0.04 2.15 1.99 2kpwA11 GLN 67 HB3 0.01 -0.01 0.02 -0.04 2.02 1.99 2kpwA11 GLN 67 HG2 0.01 -0.06 0.00 -0.04 2.40 2.31 2kpwA11 GLN 67 HG3 0.00 0.13 0.01 -0.04 2.39 2.48 2kpwA11 GLN 67 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 2kpwA11 GLN 67 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 2kpwA11 THR 68 H -0.00 0.13 0.19 -0.55 8.28 8.04 2kpwA11 THR 68 HA -0.02 0.05 0.98 -0.75 4.39 4.65 2kpwA11 THR 68 HB -0.02 0.06 -0.04 -0.04 4.32 4.28 2kpwA11 THR 68 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 2kpwA11 VAL 69 H -0.02 0.47 0.21 -0.55 8.24 8.35 2kpwA11 VAL 69 HA -0.01 0.19 0.97 -0.75 4.13 4.53 2kpwA11 VAL 69 HB 0.01 0.02 -0.06 -0.04 2.12 2.04 2kpwA11 VAL 69 HG13 -0.04 -0.02 -0.00 -0.04 0.97 0.87 2kpwA11 VAL 69 HG23 0.05 0.00 -0.20 -0.04 0.95 0.77 2kpwA11 THR 70 H -0.00 0.22 0.15 -0.55 8.28 8.10 2kpwA11 THR 70 HA -0.12 0.07 0.70 -0.75 4.39 4.28 2kpwA11 THR 70 HB -0.08 -0.01 0.10 -0.04 4.32 4.29 2kpwA11 THR 70 HG23 -1.35 -0.01 -0.31 -0.04 1.22 -0.49 2kpwA11 ILE 71 H -0.06 0.66 0.27 -0.55 8.25 8.58 2kpwA11 ILE 71 HA 0.01 0.41 0.95 -0.75 4.18 4.80 2kpwA11 ILE 71 HB 0.04 -0.12 0.33 -0.04 1.89 2.10 2kpwA11 ILE 71 HG12 0.05 0.11 0.15 -0.04 1.49 1.75 2kpwA11 ILE 71 HG13 0.06 -0.04 0.03 -0.04 1.21 1.22 2kpwA11 ILE 71 HG23 -0.23 0.02 -0.04 -0.04 0.93 0.63 2kpwA11 ILE 71 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 2kpwA11 TRP 72 H 0.31 0.49 0.22 -0.55 7.97 8.45 2kpwA11 TRP 72 HA 0.20 0.11 0.66 -0.75 4.62 4.83 2kpwA11 TRP 72 HB2 0.02 -0.02 -0.04 -0.04 3.23 3.15 2kpwA11 TRP 72 HB3 0.04 0.04 0.06 -0.04 3.23 3.34 2kpwA11 TRP 72 HD1 -0.04 0.04 -0.12 -0.04 7.22 7.06 2kpwA11 TRP 72 HE1 -0.14 -0.02 -0.04 -0.04 10.20 9.95 2kpwA11 TRP 72 HE3 0.08 0.06 -0.03 -0.04 7.59 7.66 2kpwA11 TRP 72 HZ2 -0.29 0.01 -0.06 -0.04 7.44 7.06 2kpwA11 TRP 72 HZ3 0.06 0.01 -0.03 -0.04 7.13 7.13 2kpwA11 TRP 72 HH2 -0.24 0.01 -0.05 -0.04 7.19 6.87 2kpwA11 ALA 73 H 0.37 0.36 0.28 -0.55 8.40 8.86 2kpwA11 ALA 73 HA 0.20 0.26 0.71 -0.75 4.34 4.75 2kpwA11 ALA 73 HB3 0.11 -0.03 0.03 -0.04 1.41 1.49 2kpwA11 ALA 74 H -0.02 0.73 0.29 -0.55 8.40 8.85 2kpwA11 ALA 74 HA 0.01 0.04 0.23 -0.75 4.34 3.87 2kpwA11 ALA 74 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 2kpwA11 ASN 75 H -0.00 0.08 -0.09 -0.55 8.53 7.97 2kpwA11 ASN 75 HA -0.01 0.20 0.70 -0.75 4.76 4.89 2kpwA11 ASN 75 HB2 -0.01 -0.05 0.11 -0.04 2.88 2.89 2kpwA11 ASN 75 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 2kpwA11 ASN 75 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.87 2kpwA11 ASN 75 HD22 -0.02 0.05 -0.05 -0.04 7.74 7.68 2kpwA11 ALA 76 H 0.05 0.56 -0.83 -0.55 8.40 7.64 2kpwA11 ALA 76 HA 0.11 0.06 0.49 -0.75 4.34 4.24 2kpwA11 ALA 76 HB3 0.30 -0.02 0.07 -0.04 1.41 1.72 2kpwA11 GLY 77 H -0.04 0.16 -0.39 -0.55 8.43 7.61 2kpwA11 GLY 77 HA2 -0.07 0.01 0.26 -0.51 4.01 3.71 2kpwA11 GLY 77 HA3 -0.09 0.12 0.51 -0.51 4.01 4.04 2kpwA11 VAL 78 H -0.32 0.17 -0.62 -0.55 8.24 6.92 2kpwA11 VAL 78 HA -0.28 0.04 0.30 -0.75 4.13 3.44 2kpwA11 VAL 78 HB -0.55 -0.06 0.06 -0.04 2.12 1.53 2kpwA11 VAL 78 HG13 -0.95 0.02 -0.02 -0.04 0.97 -0.02 2kpwA11 VAL 78 HG23 -0.90 0.02 -0.24 -0.04 0.95 -0.22 2kpwA11 THR 79 H -0.22 0.05 0.09 -0.55 8.28 7.66 2kpwA11 THR 79 HA -0.10 0.06 0.41 -0.75 4.39 4.01 2kpwA11 THR 79 HB -0.12 -0.02 0.09 -0.04 4.32 4.23 2kpwA11 THR 79 HG23 -0.06 -0.05 -0.01 -0.04 1.22 1.07 2kpwA11 ALA 80 H -0.05 0.13 0.16 -0.55 8.40 8.09 2kpwA11 ALA 80 HA -0.03 0.10 0.25 -0.75 4.34 3.92 2kpwA11 ALA 80 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 2kpwA11 SER 81 H -0.04 0.10 -0.76 -0.55 8.46 7.21 2kpwA11 SER 81 HA 0.02 0.13 0.76 -0.75 4.49 4.64 2kpwA11 SER 81 HB2 0.01 0.02 -0.24 -0.04 3.95 3.70 2kpwA11 SER 81 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 2kpwA11 PRO 82 HA -0.08 -0.15 0.49 -0.51 4.44 4.19 2kpwA11 PRO 82 HB2 -0.02 0.07 -0.03 -0.04 2.28 2.26 2kpwA11 PRO 82 HB3 -0.24 -0.08 0.18 -0.04 2.02 1.83 2kpwA11 PRO 82 HG2 0.03 0.00 0.08 -0.04 2.03 2.11 2kpwA11 PRO 82 HG3 -0.05 0.32 0.26 -0.04 2.03 2.52 2kpwA11 PRO 82 HD2 0.04 0.13 0.20 -0.04 3.68 4.01 2kpwA11 PRO 82 HD3 0.03 0.08 0.14 -0.04 3.65 3.86 2kpwA11 PRO 83 HA -0.18 0.00 0.32 -0.51 4.44 4.07 2kpwA11 PRO 83 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 2kpwA11 PRO 83 HB3 0.05 0.08 0.03 -0.04 2.02 2.14 2kpwA11 PRO 83 HG2 -0.01 0.00 0.19 -0.04 2.03 2.18 2kpwA11 PRO 83 HG3 0.02 0.08 0.13 -0.04 2.03 2.21 2kpwA11 PRO 83 HD2 -0.02 0.05 0.10 -0.04 3.68 3.77 2kpwA11 PRO 83 HD3 -0.00 0.17 0.47 -0.04 3.65 4.24 2kpwA11 THR 84 H -0.16 0.17 0.16 -0.55 8.28 7.90 2kpwA11 THR 84 HA -0.07 0.10 0.43 -0.75 4.39 4.09 2kpwA11 THR 84 HB -0.05 -0.01 -0.01 -0.04 4.32 4.21 2kpwA11 THR 84 HG23 -0.05 0.07 0.06 -0.04 1.22 1.26 2kpwA11 ASP 85 H -0.06 0.14 0.13 -0.55 8.40 8.06 2kpwA11 ASP 85 HA 0.02 0.17 0.80 -0.75 4.63 4.87 2kpwA11 ASP 85 HB2 0.13 0.02 -0.01 -0.04 2.71 2.82 2kpwA11 ASP 85 HB3 0.44 0.16 0.23 -0.04 2.70 3.50 2kpwA11 LEU 86 H 0.17 0.62 0.19 -0.55 8.37 8.80 2kpwA11 LEU 86 HA 0.05 0.15 0.84 -0.75 4.35 4.64 2kpwA11 LEU 86 HB2 0.06 -0.01 0.01 -0.04 1.64 1.66 2kpwA11 LEU 86 HB3 0.07 0.03 -0.05 -0.04 1.64 1.65 2kpwA11 LEU 86 HG -0.01 -0.06 -0.38 -0.04 1.64 1.14 2kpwA11 LEU 86 HD13 0.28 0.00 -0.09 -0.04 0.93 1.08 2kpwA11 LEU 86 HD23 0.09 0.04 0.02 -0.04 0.89 1.00 2kpwA11 ILE 87 H 0.08 0.22 -0.03 -0.55 8.25 7.97 2kpwA11 ILE 87 HA 0.23 0.07 0.68 -0.75 4.18 4.41 2kpwA11 ILE 87 HB 0.06 0.07 -0.02 -0.04 1.89 1.96 2kpwA11 ILE 87 HG12 -0.07 0.24 -0.24 -0.04 1.49 1.38 2kpwA11 ILE 87 HG13 0.10 -0.10 -0.22 -0.04 1.21 0.95 2kpwA11 ILE 87 HG23 0.08 0.02 -0.38 -0.04 0.93 0.61 2kpwA11 ILE 87 HD13 -0.00 -0.10 -0.33 -0.04 0.88 0.41 2kpwA11 TRP 88 H 0.17 0.70 0.20 -0.55 7.97 8.48 2kpwA11 TRP 88 HA -0.28 0.04 0.56 -0.75 4.62 4.19 2kpwA11 TRP 88 HB2 -0.64 -0.00 0.07 -0.04 3.23 2.62 2kpwA11 TRP 88 HB3 -0.12 0.11 0.23 -0.04 3.23 3.41 2kpwA11 TRP 88 HD1 0.01 0.01 0.02 -0.04 7.22 7.23 2kpwA11 TRP 88 HE1 0.14 0.08 0.00 -0.04 10.20 10.37 2kpwA11 TRP 88 HE3 -0.06 0.04 -0.09 -0.04 7.59 7.44 2kpwA11 TRP 88 HZ2 0.04 0.09 -0.23 -0.04 7.44 7.30 2kpwA11 TRP 88 HZ3 -0.22 0.00 -0.11 -0.04 7.13 6.76 2kpwA11 TRP 88 HH2 -0.06 0.00 -0.23 -0.04 7.19 6.86 2kpwA11 LYS 89 H 0.18 0.42 0.23 -0.55 8.42 8.70 2kpwA11 LYS 89 HA 0.00 0.03 0.28 -0.75 4.32 3.87 2kpwA11 LYS 89 HB2 0.08 -0.00 0.10 -0.04 1.87 2.01 2kpwA11 LYS 89 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 2kpwA11 LYS 89 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2kpwA11 LYS 89 HG3 0.08 0.24 0.07 -0.04 1.46 1.81 2kpwA11 LYS 89 HD2 0.03 -0.09 0.08 -0.04 1.69 1.68 2kpwA11 LYS 89 HD3 0.03 0.19 0.18 -0.04 1.68 2.04 2kpwA11 LYS 89 HE2 0.06 -0.03 0.09 -0.04 2.99 3.07 2kpwA11 LYS 89 HE3 0.09 0.06 0.15 -0.04 2.99 3.25 2kpwA11 ASN 90 H -0.14 0.02 -0.73 -0.55 8.53 7.13 2kpwA11 ASN 90 HA -0.07 0.16 0.65 -0.75 4.76 4.75 2kpwA11 ASN 90 HB2 0.06 -0.00 0.01 -0.04 2.88 2.91 2kpwA11 ASN 90 HB3 0.07 0.02 0.11 -0.04 2.79 2.94 2kpwA11 ASN 90 HD21 0.10 0.02 0.03 -0.04 7.03 7.15 2kpwA11 ASN 90 HD22 0.15 0.01 -0.01 -0.04 7.74 7.85 2kpwA11 GLN 91 H -0.70 0.36 -0.02 -0.55 8.47 7.57 2kpwA11 GLN 91 HA -0.31 0.12 0.61 -0.75 4.36 4.03 2kpwA11 GLN 91 HB2 -0.92 0.02 -0.24 -0.04 2.15 0.97 2kpwA11 GLN 91 HB3 -1.35 0.00 -0.05 -0.04 2.02 0.59 2kpwA11 GLN 91 HG2 -0.20 0.11 0.08 -0.04 2.40 2.36 2kpwA11 GLN 91 HG3 -0.23 0.01 0.12 -0.04 2.39 2.24 2kpwA11 GLN 91 HE21 -0.08 -0.00 0.00 -0.04 6.97 6.85 2kpwA11 GLN 91 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 2kpwA11 ASN 92 H -0.12 0.17 0.12 -0.55 8.53 8.15 2kpwA11 ASN 92 HA -0.02 -0.01 0.91 -0.75 4.76 4.89 2kpwA11 ASN 92 HB2 -0.03 0.10 0.09 -0.04 2.88 3.01 2kpwA11 ASN 92 HB3 -0.02 -0.12 0.19 -0.04 2.79 2.80 2kpwA11 ASN 92 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.91 2kpwA11 ASN 92 HD22 -0.05 0.07 -0.11 -0.04 7.74 7.61 2kpwA11 SER 93 H -0.03 0.01 0.11 -0.55 8.46 8.00 2kpwA11 SER 93 HA -0.38 0.30 0.41 -0.75 4.49 4.07 2kpwA11 SER 93 HB2 -0.12 -0.06 0.01 -0.04 3.95 3.73 2kpwA11 SER 93 HB3 -0.35 0.12 -0.02 -0.04 3.93 3.64 2kpwA11 TRP 94 H -0.90 0.22 0.29 -0.55 7.97 7.03 2kpwA11 TRP 94 HA -0.02 0.18 0.87 -0.75 4.62 4.89 2kpwA11 TRP 94 HB2 -0.01 -0.13 0.05 -0.04 3.23 3.10 2kpwA11 TRP 94 HB3 -0.02 0.11 -0.06 -0.04 3.23 3.22 2kpwA11 TRP 94 HD1 -0.02 -0.06 -0.19 -0.04 7.22 6.90 2kpwA11 TRP 94 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.05 2kpwA11 TRP 94 HE3 -0.03 0.24 -0.06 -0.04 7.59 7.71 2kpwA11 TRP 94 HZ2 -0.07 -0.03 -0.16 -0.04 7.44 7.13 2kpwA11 TRP 94 HZ3 0.06 0.02 -0.25 -0.04 7.13 6.92 2kpwA11 TRP 94 HH2 0.05 -0.05 -0.36 -0.04 7.19 6.79 2kpwA11 GLY 95 H 0.18 0.13 0.06 -0.55 8.43 8.26 2kpwA11 GLY 95 HA2 0.05 0.15 0.50 -0.51 4.01 4.20 2kpwA11 GLY 95 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 2kpwA11 THR 96 H 0.18 0.14 0.06 -0.55 8.28 8.12 2kpwA11 THR 96 HA 0.06 0.12 0.40 -0.75 4.39 4.22 2kpwA11 THR 96 HB 0.08 0.02 0.08 -0.04 4.32 4.45 2kpwA11 THR 96 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.18 2kpwA11 GLY 97 H 0.08 0.05 -0.37 -0.55 8.43 7.65 2kpwA11 GLY 97 HA2 0.05 0.03 0.29 -0.51 4.01 3.87 2kpwA11 GLY 97 HA3 0.04 0.15 0.53 -0.51 4.01 4.22 2kpwA11 GLU 98 H 0.06 0.14 -0.77 -0.55 8.60 7.48 2kpwA11 GLU 98 HA 0.09 0.12 0.63 -0.75 4.29 4.38 2kpwA11 GLU 98 HB2 0.05 -0.03 0.03 -0.04 2.09 2.09 2kpwA11 GLU 98 HB3 0.07 -0.02 0.12 -0.04 1.99 2.12 2kpwA11 GLU 98 HG2 0.05 0.07 -0.01 -0.04 2.34 2.41 2kpwA11 GLU 98 HG3 0.05 -0.01 0.04 -0.04 2.34 2.37 2kpwA11 ASP 99 H 0.11 0.07 0.13 -0.55 8.40 8.17 2kpwA11 ASP 99 HA -0.07 0.12 0.45 -0.75 4.63 4.38 2kpwA11 ASP 99 HB2 -0.27 0.01 0.09 -0.04 2.71 2.50 2kpwA11 ASP 99 HB3 -0.30 0.04 0.08 -0.04 2.70 2.48 2kpwA11 VAL 100 H -0.09 0.15 0.21 -0.55 8.24 7.96 2kpwA11 VAL 100 HA -0.04 0.22 0.81 -0.75 4.13 4.38 2kpwA11 VAL 100 HB -0.06 0.03 -0.15 -0.04 2.12 1.90 2kpwA11 VAL 100 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 2kpwA11 VAL 100 HG23 -0.12 0.07 -0.50 -0.04 0.95 0.36 2kpwA11 LYS 101 H -0.04 0.40 0.19 -0.55 8.42 8.41 2kpwA11 LYS 101 HA -0.04 0.12 1.05 -0.75 4.32 4.69 2kpwA11 LYS 101 HB2 -0.02 -0.03 -0.02 -0.04 1.87 1.76 2kpwA11 LYS 101 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 2kpwA11 LYS 101 HG2 -0.01 0.03 -0.36 -0.04 1.46 1.08 2kpwA11 LYS 101 HG3 -0.01 -0.02 -0.33 -0.04 1.46 1.06 2kpwA11 LYS 101 HD2 -0.00 0.02 -0.16 -0.04 1.69 1.50 2kpwA11 LYS 101 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.52 2kpwA11 LYS 101 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2kpwA11 LYS 101 HE3 -0.00 -0.00 -0.11 -0.04 2.99 2.84 2kpwA11 VAL 102 H -0.03 0.73 0.35 -0.55 8.24 8.74 2kpwA11 VAL 102 HA -0.03 0.33 1.11 -0.75 4.13 4.79 2kpwA11 VAL 102 HB -0.05 -0.05 -0.12 -0.04 2.12 1.86 2kpwA11 VAL 102 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 2kpwA11 VAL 102 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 2kpwA11 ILE 103 H -0.00 0.62 0.33 -0.55 8.25 8.65 2kpwA11 ILE 103 HA 0.01 0.10 0.96 -0.75 4.18 4.50 2kpwA11 ILE 103 HB 0.00 -0.08 0.13 -0.04 1.89 1.90 2kpwA11 ILE 103 HG12 -0.01 0.14 -0.02 -0.04 1.49 1.57 2kpwA11 ILE 103 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.12 2kpwA11 ILE 103 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 2kpwA11 ILE 103 HD13 -0.00 0.02 -0.29 -0.04 0.88 0.56 2kpwA11 LEU 104 H 0.03 0.42 0.32 -0.55 8.37 8.60 2kpwA11 LEU 104 HA 0.11 0.24 1.01 -0.75 4.35 4.95 2kpwA11 LEU 104 HB2 0.14 0.12 0.26 -0.04 1.64 2.12 2kpwA11 LEU 104 HB3 0.35 -0.02 0.01 -0.04 1.64 1.94 2kpwA11 LEU 104 HG 0.10 -0.04 -0.30 -0.04 1.64 1.36 2kpwA11 LEU 104 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.86 2kpwA11 LEU 104 HD23 0.18 0.03 -0.08 -0.04 0.89 0.98 2kpwA11 LYS 105 H 0.00 0.51 0.20 -0.55 8.42 8.58 2kpwA11 LYS 105 HA -0.16 0.18 1.03 -0.75 4.32 4.61 2kpwA11 LYS 105 HB2 -0.05 -0.01 0.02 -0.04 1.87 1.79 2kpwA11 LYS 105 HB3 -0.10 0.03 -0.22 -0.04 1.79 1.46 2kpwA11 LYS 105 HG2 -0.07 0.07 -0.14 -0.04 1.46 1.28 2kpwA11 LYS 105 HG3 -0.04 -0.13 -0.26 -0.04 1.46 0.99 2kpwA11 LYS 105 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.50 2kpwA11 LYS 105 HD3 -0.05 0.09 -0.01 -0.04 1.68 1.66 2kpwA11 LYS 105 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2kpwA11 LYS 105 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.93 2kpwA11 ASN 106 H -0.31 0.82 0.19 -0.55 8.53 8.68 2kpwA11 ASN 106 HA -0.79 0.07 0.54 -0.75 4.76 3.82 2kpwA11 ASN 106 HB2 -0.39 -0.05 0.17 -0.04 2.88 2.57 2kpwA11 ASN 106 HB3 -0.63 0.05 0.01 -0.04 2.79 2.17 2kpwA11 ASN 106 HD21 -1.96 0.02 -0.05 -0.04 7.03 5.01 2kpwA11 ASN 106 HD22 -1.93 0.03 0.01 -0.04 7.74 5.80 2kpwA11 SER 107 H -0.23 0.43 0.32 -0.55 8.46 8.43 2kpwA11 SER 107 HA -0.07 0.12 0.45 -0.75 4.49 4.24 2kpwA11 SER 107 HB2 -0.09 -0.02 -0.00 -0.04 3.95 3.79 2kpwA11 SER 107 HB3 -0.12 -0.00 -0.09 -0.04 3.93 3.69 2kpwA11 GLN 108 H -0.11 0.39 0.51 -0.55 8.47 8.72 2kpwA11 GLN 108 HA -0.05 0.11 0.50 -0.75 4.36 4.17 2kpwA11 GLN 108 HB2 -0.07 -0.24 0.29 -0.04 2.15 2.09 2kpwA11 GLN 108 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2kpwA11 GLN 108 HG2 -0.04 0.03 0.03 -0.04 2.40 2.38 2kpwA11 GLN 108 HG3 -0.06 0.03 0.16 -0.04 2.39 2.48 2kpwA11 GLN 108 HE21 -0.04 0.01 0.04 -0.04 6.97 6.94 2kpwA11 GLN 108 HE22 -0.04 -0.00 0.03 -0.04 7.69 7.63 2kpwA11 GLY 109 H -0.09 -0.05 0.20 -0.55 8.43 7.94 2kpwA11 GLY 109 HA2 -0.06 0.12 0.38 -0.51 4.01 3.94 2kpwA11 GLY 109 HA3 -0.05 0.03 0.21 -0.51 4.01 3.69 2kpwA11 GLU 110 H -0.09 -0.09 0.20 -0.55 8.60 8.08 2kpwA11 GLU 110 HA -0.08 0.05 0.53 -0.75 4.29 4.04 2kpwA11 GLU 110 HB2 -0.11 0.08 0.05 -0.04 2.09 2.06 2kpwA11 GLU 110 HB3 -0.09 0.01 0.18 -0.04 1.99 2.06 2kpwA11 GLU 110 HG2 -0.13 -0.20 0.29 -0.04 2.34 2.27 2kpwA11 GLU 110 HG3 -0.20 -0.02 0.13 -0.04 2.34 2.20 2kpwA11 GLU 111 H -0.08 0.16 0.23 -0.55 8.60 8.37 2kpwA11 GLU 111 HA -0.13 0.16 1.09 -0.75 4.29 4.65 2kpwA11 GLU 111 HB2 -0.06 0.10 -0.01 -0.04 2.09 2.08 2kpwA11 GLU 111 HB3 -0.05 -0.03 0.13 -0.04 1.99 1.99 2kpwA11 GLU 111 HG2 -0.03 -0.10 -0.24 -0.04 2.34 1.92 2kpwA11 GLU 111 HG3 -0.04 0.27 0.03 -0.04 2.34 2.56 2kpwA11 VAL 112 H -0.13 0.29 0.28 -0.55 8.24 8.13 2kpwA11 VAL 112 HA -0.04 0.12 0.76 -0.75 4.13 4.21 2kpwA11 VAL 112 HB 0.04 -0.01 0.11 -0.04 2.12 2.22 2kpwA11 VAL 112 HG13 -0.14 0.02 0.05 -0.04 0.97 0.86 2kpwA11 VAL 112 HG23 0.10 0.02 0.13 -0.04 0.95 1.16 2kpwA11 ALA 113 H 0.00 0.25 0.21 -0.55 8.40 8.31 2kpwA11 ALA 113 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2kpwA11 ALA 113 HB3 0.04 0.05 -0.01 -0.04 1.41 1.45 2kpwA11 GLN 114 H 0.01 0.26 0.18 -0.55 8.47 8.37 2kpwA11 GLN 114 HA 0.02 0.15 0.80 -0.75 4.36 4.58 2kpwA11 GLN 114 HB2 0.00 0.06 -0.00 -0.04 2.15 2.17 2kpwA11 GLN 114 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 2kpwA11 GLN 114 HG2 -0.00 -0.04 -0.00 -0.04 2.40 2.31 2kpwA11 GLN 114 HG3 0.00 0.01 0.08 -0.04 2.39 2.44 2kpwA11 GLN 114 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.90 2kpwA11 GLN 114 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.62 2kpwA11 ARG 115 H 0.00 0.65 0.32 -0.55 8.46 8.88 2kpwA11 ARG 115 HA -0.00 0.14 0.97 -0.75 4.34 4.69 2kpwA11 ARG 115 HB2 0.00 0.03 -0.10 -0.04 1.90 1.80 2kpwA11 ARG 115 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.69 2kpwA11 ARG 115 HG2 -0.01 -0.03 -0.26 -0.04 1.67 1.33 2kpwA11 ARG 115 HG3 -0.01 -0.04 0.12 -0.04 1.67 1.69 2kpwA11 ARG 115 HD2 0.00 -0.07 0.05 -0.04 3.22 3.16 2kpwA11 ARG 115 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 2kpwA11 SER 116 H -0.02 0.15 0.19 -0.55 8.46 8.24 2kpwA11 SER 116 HA -0.05 0.16 1.12 -0.75 4.49 4.97 2kpwA11 SER 116 HB2 -0.09 0.00 0.03 -0.04 3.95 3.85 2kpwA11 SER 116 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.82 2kpwA11 THR 117 H -0.12 0.42 0.29 -0.55 8.28 8.32 2kpwA11 THR 117 HA -0.08 0.04 0.65 -0.75 4.39 4.25 2kpwA11 THR 117 HB -0.10 0.11 0.04 -0.04 4.32 4.33 2kpwA11 THR 117 HG23 -0.03 0.02 0.08 -0.04 1.22 1.25 2kpwA11 VAL 118 H -0.09 0.12 0.21 -0.55 8.24 7.94 2kpwA11 VAL 118 HA -0.14 0.06 0.46 -0.75 4.13 3.76 2kpwA11 VAL 118 HB -0.03 -0.02 0.10 -0.04 2.12 2.14 2kpwA11 VAL 118 HG13 0.03 0.00 -0.17 -0.04 0.97 0.80 2kpwA11 VAL 118 HG23 -0.02 0.02 0.07 -0.04 0.95 0.99 2kpwA11 PHE 119 H 0.02 0.13 0.13 -0.55 8.34 8.07 2kpwA11 PHE 119 HA 0.01 0.12 0.45 -0.75 4.62 4.45 2kpwA11 PHE 119 HB2 0.01 -0.02 0.22 -0.04 3.15 3.31 2kpwA11 PHE 119 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 2kpwA11 PHE 119 HD2 0.01 0.01 0.05 -0.04 7.28 7.31 2kpwA11 PHE 119 HE2 0.01 -0.03 0.03 -0.04 7.38 7.34 2kpwA11 PHE 119 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2kpwA11 LYS 120 H 0.04 0.44 0.24 -0.55 8.42 8.59 2kpwA11 LYS 120 HA 0.06 0.06 0.84 -0.75 4.32 4.53 2kpwA11 LYS 120 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 2kpwA11 LYS 120 HB3 0.02 0.06 0.17 -0.04 1.79 2.00 2kpwA11 LYS 120 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 2kpwA11 LYS 120 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 2kpwA11 LYS 120 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 2kpwA11 LYS 120 HD3 0.00 0.04 -0.00 -0.04 1.68 1.67 2kpwA11 LYS 120 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 2kpwA11 LYS 120 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2kpwA11 THR 121 H 0.05 0.18 0.11 -0.55 8.28 8.07 2kpwA11 THR 121 HA 0.04 0.18 0.53 -0.75 4.39 4.39 2kpwA11 THR 121 HB 0.02 0.03 0.07 -0.04 4.32 4.40 2kpwA11 THR 121 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 2kpwA11 THR 122 H 0.03 -0.05 -0.18 -0.55 8.28 7.52 2kpwA11 THR 122 HA 0.01 0.23 0.36 -0.75 4.39 4.24 2kpwA11 THR 122 HB 0.01 -0.03 -0.00 -0.04 4.32 4.26 2kpwA11 THR 122 HG23 0.01 0.01 0.03 -0.04 1.22 1.23