============================================================================= 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 -21.876 3.430 -16.727 -99.200 -91.000 HIS 4 0.900 -22.443 -2.461 -12.349 -99.200 -91.000 HIS 5 0.900 -14.892 -1.499 -16.519 -99.200 -91.000 HIS 6 0.900 -13.271 -4.220 -10.457 -99.200 -91.000 HIS 7 0.900 -19.494 -9.520 -12.862 -99.200 -91.000 HIS 8 0.900 -15.155 -13.457 -6.570 -99.200 -91.000 HIS 10 0.900 -20.068 -6.910 -2.895 -99.200 -91.000 PHE 26 1.000 9.956 -1.682 2.159 -99.200 -91.000 TRP 42 1.040 -9.696 -3.640 -2.489 -99.200 -91.000 TRP6 42 1.020 -8.862 -4.135 -0.338 -99.200 -91.000 TYR 55 0.840 0.221 0.524 -7.367 -99.200 -91.000 TYR 57 0.840 -3.532 -1.795 -3.643 -99.200 -91.000 TYR 61 0.840 -1.625 -10.252 -6.650 -99.200 -91.000 TRP 72 1.040 8.988 -3.868 -3.790 -99.200 -91.000 TRP6 72 1.020 10.842 -3.622 -2.352 -99.200 -91.000 TRP 88 1.040 2.124 4.518 -6.344 -99.200 -91.000 TRP6 88 1.020 1.520 5.197 -4.169 -99.200 -91.000 TRP 94 1.040 7.826 7.478 0.887 -99.200 -91.000 TRP6 94 1.020 7.564 5.592 -0.510 -99.200 -91.000 PHE 119 1.000 8.766 12.378 4.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA4 MET 1 HA -0.02 -0.10 0.20 -0.75 4.52 3.84 2kpwA4 MET 1 HB2 -0.07 -0.00 -0.02 -0.04 2.15 2.02 2kpwA4 MET 1 HB3 -0.11 0.03 0.00 -0.04 2.03 1.91 2kpwA4 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.60 2kpwA4 MET 1 HG3 -0.03 0.00 0.01 -0.04 2.56 2.50 2kpwA4 MET 1 HE3 -0.03 -0.00 0.03 -0.04 2.10 2.05 2kpwA4 GLY 2 H -0.06 0.05 0.08 -0.55 8.43 7.94 2kpwA4 GLY 2 HA2 -0.02 0.05 0.49 -0.51 4.01 4.02 2kpwA4 GLY 2 HA3 -0.08 0.01 0.32 -0.51 4.01 3.75 2kpwA4 HIS 3 H -0.11 0.11 0.14 -0.55 8.41 8.01 2kpwA4 HIS 3 HA -0.25 0.21 0.78 -0.75 4.63 4.62 2kpwA4 HIS 3 HB2 -0.35 -0.01 0.06 -0.04 3.26 2.92 2kpwA4 HIS 3 HB3 -0.27 -0.02 0.18 -0.04 3.20 3.04 2kpwA4 HIS 3 HD2 -0.08 -0.05 0.02 -0.04 6.97 6.81 2kpwA4 HIS 3 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 2kpwA4 HIS 4 H -0.18 0.11 -0.08 -0.55 8.41 7.72 2kpwA4 HIS 4 HA -0.09 0.16 0.81 -0.75 4.63 4.75 2kpwA4 HIS 4 HB2 -0.06 -0.02 0.08 -0.04 3.26 3.22 2kpwA4 HIS 4 HB3 -0.01 0.03 -0.11 -0.04 3.20 3.08 2kpwA4 HIS 4 HD2 -0.00 0.04 0.01 -0.04 6.97 6.97 2kpwA4 HIS 4 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 2kpwA4 HIS 5 H -0.07 0.16 0.00 -0.55 8.41 7.96 2kpwA4 HIS 5 HA 0.05 0.15 0.66 -0.75 4.63 4.74 2kpwA4 HIS 5 HB2 -0.13 -0.03 0.16 -0.04 3.26 3.21 2kpwA4 HIS 5 HB3 0.05 0.02 0.00 -0.04 3.20 3.24 2kpwA4 HIS 5 HD2 0.01 0.01 -0.04 -0.04 6.97 6.90 2kpwA4 HIS 5 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 2kpwA4 HIS 6 H -0.41 0.10 0.10 -0.55 8.41 7.66 2kpwA4 HIS 6 HA -0.03 0.18 0.90 -0.75 4.63 4.93 2kpwA4 HIS 6 HB2 -0.00 0.01 -0.00 -0.04 3.26 3.23 2kpwA4 HIS 6 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 2kpwA4 HIS 6 HD2 0.05 -0.04 0.05 -0.04 6.97 6.98 2kpwA4 HIS 6 HE1 0.11 0.04 0.07 -0.04 7.75 7.92 2kpwA4 HIS 7 H -0.29 0.25 0.06 -0.55 8.41 7.89 2kpwA4 HIS 7 HA 0.02 0.14 0.86 -0.75 4.63 4.89 2kpwA4 HIS 7 HB2 -0.04 0.00 -0.06 -0.04 3.26 3.12 2kpwA4 HIS 7 HB3 -0.03 0.02 -0.21 -0.04 3.20 2.94 2kpwA4 HIS 7 HD2 0.03 0.10 -0.32 -0.04 6.97 6.73 2kpwA4 HIS 7 HE1 0.01 -0.02 0.03 -0.04 7.75 7.73 2kpwA4 HIS 8 H 0.04 0.25 0.09 -0.55 8.41 8.25 2kpwA4 HIS 8 HA -0.03 0.16 0.83 -0.75 4.63 4.84 2kpwA4 HIS 8 HB2 -0.06 0.01 -0.20 -0.04 3.26 2.98 2kpwA4 HIS 8 HB3 -0.05 0.01 -0.07 -0.04 3.20 3.05 2kpwA4 HIS 8 HD2 -0.03 0.14 -0.10 -0.04 6.97 6.93 2kpwA4 HIS 8 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2kpwA4 SER 9 H -0.80 0.11 0.10 -0.55 8.46 7.33 2kpwA4 SER 9 HA -0.14 -0.01 0.40 -0.75 4.49 3.98 2kpwA4 SER 9 HB2 -0.25 0.00 0.13 -0.04 3.95 3.79 2kpwA4 SER 9 HB3 -0.36 -0.01 0.10 -0.04 3.93 3.62 2kpwA4 HIS 10 H 0.06 0.04 0.19 -0.55 8.41 8.16 2kpwA4 HIS 10 HA 0.07 0.07 0.30 -0.75 4.63 4.32 2kpwA4 HIS 10 HB2 0.01 -0.04 0.15 -0.04 3.26 3.34 2kpwA4 HIS 10 HB3 0.02 0.01 -0.03 -0.04 3.20 3.16 2kpwA4 HIS 10 HD2 -0.00 -0.03 0.05 -0.04 6.97 6.94 2kpwA4 HIS 10 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2kpwA4 MET 11 H 0.16 0.27 0.21 -0.55 8.47 8.57 2kpwA4 MET 11 HA 0.09 0.10 0.47 -0.75 4.52 4.43 2kpwA4 MET 11 HB2 0.11 0.08 -0.01 -0.04 2.15 2.29 2kpwA4 MET 11 HB3 0.09 -0.19 0.04 -0.04 2.03 1.93 2kpwA4 MET 11 HG2 0.07 0.21 -0.24 -0.04 2.63 2.62 2kpwA4 MET 11 HG3 0.07 -0.02 -0.04 -0.04 2.56 2.52 2kpwA4 MET 11 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 2kpwA4 THR 12 H 0.07 0.12 0.11 -0.55 8.28 8.02 2kpwA4 THR 12 HA 0.03 0.12 0.41 -0.75 4.39 4.20 2kpwA4 THR 12 HB 0.02 0.08 -0.06 -0.04 4.32 4.32 2kpwA4 THR 12 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 2kpwA4 GLY 13 H 0.11 -0.03 -0.10 -0.55 8.43 7.87 2kpwA4 GLY 13 HA2 0.17 -0.02 0.29 -0.51 4.01 3.94 2kpwA4 GLY 13 HA3 0.48 0.21 0.49 -0.51 4.01 4.69 2kpwA4 ASN 14 H 0.09 0.06 0.04 -0.55 8.53 8.18 2kpwA4 ASN 14 HA 0.08 0.21 0.31 -0.75 4.76 4.62 2kpwA4 ASN 14 HB2 0.04 -0.12 0.14 -0.04 2.88 2.90 2kpwA4 ASN 14 HB3 0.04 0.08 0.11 -0.04 2.79 2.97 2kpwA4 ASN 14 HD21 0.03 0.08 -0.04 -0.04 7.03 7.06 2kpwA4 ASN 14 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2kpwA4 VAL 15 H 0.29 0.67 -0.47 -0.55 8.24 8.19 2kpwA4 VAL 15 HA 0.05 0.15 0.74 -0.75 4.13 4.32 2kpwA4 VAL 15 HB 0.04 0.05 0.09 -0.04 2.12 2.27 2kpwA4 VAL 15 HG13 -0.11 -0.02 -0.20 -0.04 0.97 0.60 2kpwA4 VAL 15 HG23 -0.12 -0.02 -0.16 -0.04 0.95 0.61 2kpwA4 CYS 16 H 0.05 0.63 0.26 -0.55 8.50 8.90 2kpwA4 CYS 16 HA 0.07 0.13 0.82 -0.75 4.58 4.84 2kpwA4 CYS 16 HB2 0.03 0.01 0.04 -0.04 2.97 3.01 2kpwA4 CYS 16 HB3 0.04 -0.01 -0.10 -0.04 2.97 2.85 2kpwA4 ILE 17 H 0.04 0.09 0.05 -0.55 8.25 7.88 2kpwA4 ILE 17 HA 0.04 -0.03 0.45 -0.75 4.18 3.89 2kpwA4 ILE 17 HB 0.02 0.01 -0.05 -0.04 1.89 1.83 2kpwA4 ILE 17 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 2kpwA4 ILE 17 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.13 2kpwA4 ILE 17 HG23 0.02 0.02 -0.39 -0.04 0.93 0.54 2kpwA4 ILE 17 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 2kpwA4 GLU 18 H 0.04 0.51 0.40 -0.55 8.60 9.01 2kpwA4 GLU 18 HA 0.03 0.14 0.75 -0.75 4.29 4.45 2kpwA4 GLU 18 HB2 0.04 0.02 -0.23 -0.04 2.09 1.87 2kpwA4 GLU 18 HB3 0.05 -0.02 0.06 -0.04 1.99 2.03 2kpwA4 GLU 18 HG2 0.04 -0.02 -0.21 -0.04 2.34 2.11 2kpwA4 GLU 18 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 2kpwA4 GLU 19 H 0.05 0.38 0.21 -0.55 8.60 8.70 2kpwA4 GLU 19 HA 0.03 0.15 0.73 -0.75 4.29 4.45 2kpwA4 GLU 19 HB2 0.05 0.08 -0.22 -0.04 2.09 1.95 2kpwA4 GLU 19 HB3 0.08 -0.06 -0.01 -0.04 1.99 1.95 2kpwA4 GLU 19 HG2 0.02 0.06 -0.20 -0.04 2.34 2.18 2kpwA4 GLU 19 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 2kpwA4 ILE 20 H 0.01 0.23 0.11 -0.55 8.25 8.05 2kpwA4 ILE 20 HA -0.05 0.05 0.98 -0.75 4.18 4.42 2kpwA4 ILE 20 HB -0.00 0.02 -0.08 -0.04 1.89 1.79 2kpwA4 ILE 20 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.23 2kpwA4 ILE 20 HG13 -0.01 -0.03 -0.22 -0.04 1.21 0.90 2kpwA4 ILE 20 HG23 -0.11 0.06 -0.03 -0.04 0.93 0.81 2kpwA4 ILE 20 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.54 2kpwA4 ASP 21 H -0.14 0.54 0.34 -0.55 8.40 8.60 2kpwA4 ASP 21 HA -0.19 0.12 0.57 -0.75 4.63 4.38 2kpwA4 ASP 21 HB2 -1.38 0.11 0.16 -0.04 2.71 1.56 2kpwA4 ASP 21 HB3 -0.33 -0.08 0.28 -0.04 2.70 2.53 2kpwA4 VAL 22 H -0.04 0.11 0.21 -0.55 8.24 7.97 2kpwA4 VAL 22 HA 0.17 0.20 0.46 -0.75 4.13 4.20 2kpwA4 VAL 22 HB 0.07 0.05 0.06 -0.04 2.12 2.26 2kpwA4 VAL 22 HG13 0.01 -0.00 0.08 -0.04 0.97 1.01 2kpwA4 VAL 22 HG23 0.11 0.02 0.03 -0.04 0.95 1.07 2kpwA4 ASP 23 H -0.10 -0.05 0.07 -0.55 8.40 7.76 2kpwA4 ASP 23 HA -0.13 0.17 0.44 -0.75 4.63 4.35 2kpwA4 ASP 23 HB2 -0.07 0.02 0.09 -0.04 2.71 2.71 2kpwA4 ASP 23 HB3 -0.13 -0.14 0.06 -0.04 2.70 2.46 2kpwA4 GLY 24 H -0.46 -0.17 -0.30 -0.55 8.43 6.95 2kpwA4 GLY 24 HA2 -2.87 0.08 0.19 -0.51 4.01 0.90 2kpwA4 GLY 24 HA3 -1.18 0.27 0.82 -0.51 4.01 3.41 2kpwA4 LYS 25 H -0.44 -0.13 0.06 -0.55 8.42 7.36 2kpwA4 LYS 25 HA -0.05 0.22 0.67 -0.75 4.32 4.40 2kpwA4 LYS 25 HB2 0.16 -0.08 0.13 -0.04 1.87 2.03 2kpwA4 LYS 25 HB3 0.50 0.07 -0.01 -0.04 1.79 2.31 2kpwA4 LYS 25 HG2 0.03 0.12 -0.13 -0.04 1.46 1.44 2kpwA4 LYS 25 HG3 -0.08 -0.16 -0.09 -0.04 1.46 1.08 2kpwA4 LYS 25 HD2 0.24 -0.04 0.00 -0.04 1.69 1.84 2kpwA4 LYS 25 HD3 0.26 0.07 -0.03 -0.04 1.68 1.94 2kpwA4 LYS 25 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 2kpwA4 LYS 25 HE3 0.09 0.04 -0.02 -0.04 2.99 3.06 2kpwA4 PHE 26 H -0.20 0.03 0.19 -0.55 8.34 7.80 2kpwA4 PHE 26 HA 0.16 0.37 0.91 -0.75 4.62 5.30 2kpwA4 PHE 26 HB2 -0.81 -0.03 -0.22 -0.04 3.15 2.05 2kpwA4 PHE 26 HB3 -1.00 0.06 -0.36 -0.04 3.06 1.72 2kpwA4 PHE 26 HD2 -0.20 -0.03 -0.24 -0.04 7.28 6.78 2kpwA4 PHE 26 HE2 -0.03 0.05 -0.05 -0.04 7.38 7.31 2kpwA4 PHE 26 HZ -0.02 0.05 -0.05 -0.04 7.32 7.26 2kpwA4 ILE 27 H 0.13 0.61 0.21 -0.55 8.25 8.66 2kpwA4 ILE 27 HA 0.02 0.09 0.88 -0.75 4.18 4.42 2kpwA4 ILE 27 HB 0.07 -0.01 0.18 -0.04 1.89 2.09 2kpwA4 ILE 27 HG12 -0.28 0.01 -0.02 -0.04 1.49 1.16 2kpwA4 ILE 27 HG13 -0.19 -0.04 -0.35 -0.04 1.21 0.60 2kpwA4 ILE 27 HG23 0.01 0.00 -0.19 -0.04 0.93 0.70 2kpwA4 ILE 27 HD13 -0.23 0.01 -0.10 -0.04 0.88 0.52 2kpwA4 ARG 28 H 0.13 0.54 0.22 -0.55 8.46 8.80 2kpwA4 ARG 28 HA 0.04 0.10 0.80 -0.75 4.34 4.52 2kpwA4 ARG 28 HB2 0.08 -0.07 0.02 -0.04 1.90 1.89 2kpwA4 ARG 28 HB3 0.15 0.05 0.22 -0.04 1.80 2.18 2kpwA4 ARG 28 HG2 0.05 0.01 -0.21 -0.04 1.67 1.48 2kpwA4 ARG 28 HG3 0.01 0.07 -0.16 -0.04 1.67 1.56 2kpwA4 ARG 28 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2kpwA4 ARG 28 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.17 2kpwA4 LEU 29 H 0.05 0.68 0.31 -0.55 8.37 8.86 2kpwA4 LEU 29 HA 0.05 -0.08 0.85 -0.75 4.35 4.41 2kpwA4 LEU 29 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 2kpwA4 LEU 29 HB3 0.03 -0.04 -0.08 -0.04 1.64 1.50 2kpwA4 LEU 29 HG 0.06 -0.05 -0.24 -0.04 1.64 1.37 2kpwA4 LEU 29 HD13 0.12 -0.03 -0.21 -0.04 0.93 0.76 2kpwA4 LEU 29 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 2kpwA4 LYS 30 H 0.03 0.44 0.10 -0.55 8.42 8.43 2kpwA4 LYS 30 HA 0.02 0.09 0.65 -0.75 4.32 4.33 2kpwA4 LYS 30 HB2 0.03 0.03 -0.38 -0.04 1.87 1.51 2kpwA4 LYS 30 HB3 0.03 0.06 -0.11 -0.04 1.79 1.73 2kpwA4 LYS 30 HG2 0.02 -0.03 -0.40 -0.04 1.46 1.02 2kpwA4 LYS 30 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 2kpwA4 LYS 30 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.56 2kpwA4 LYS 30 HD3 0.02 0.00 -0.12 -0.04 1.68 1.55 2kpwA4 LYS 30 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 2kpwA4 LYS 30 HE3 0.02 -0.00 -0.12 -0.04 2.99 2.85 2kpwA4 ASN 31 H 0.01 0.49 0.13 -0.55 8.53 8.61 2kpwA4 ASN 31 HA 0.02 0.23 0.92 -0.75 4.76 5.18 2kpwA4 ASN 31 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.85 2kpwA4 ASN 31 HB3 0.00 0.05 0.27 -0.04 2.79 3.08 2kpwA4 ASN 31 HD21 -0.01 0.37 -0.43 -0.04 7.03 6.92 2kpwA4 ASN 31 HD22 0.00 0.13 -0.04 -0.04 7.74 7.79 2kpwA4 THR 32 H 0.03 0.63 0.33 -0.55 8.28 8.73 2kpwA4 THR 32 HA 0.02 0.16 0.65 -0.75 4.39 4.47 2kpwA4 THR 32 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 2kpwA4 THR 32 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2kpwA4 SER 33 H 0.02 0.03 -0.29 -0.55 8.46 7.67 2kpwA4 SER 33 HA 0.02 0.11 0.60 -0.75 4.49 4.47 2kpwA4 SER 33 HB2 0.04 -0.12 0.14 -0.04 3.95 3.97 2kpwA4 SER 33 HB3 0.02 0.18 0.08 -0.04 3.93 4.17 2kpwA4 GLU 34 H 0.02 0.12 0.18 -0.55 8.60 8.37 2kpwA4 GLU 34 HA 0.01 0.18 0.58 -0.75 4.29 4.31 2kpwA4 GLU 34 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 2kpwA4 GLU 34 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2kpwA4 GLU 34 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2kpwA4 GLU 34 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 2kpwA4 GLN 35 H 0.02 -0.04 -0.23 -0.55 8.47 7.67 2kpwA4 GLN 35 HA 0.01 0.21 0.82 -0.75 4.36 4.65 2kpwA4 GLN 35 HB2 0.02 0.03 -0.08 -0.04 2.15 2.08 2kpwA4 GLN 35 HB3 0.02 -0.09 -0.03 -0.04 2.02 1.88 2kpwA4 GLN 35 HG2 0.02 0.15 -0.33 -0.04 2.40 2.20 2kpwA4 GLN 35 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 2kpwA4 GLN 35 HE21 0.04 0.14 -0.06 -0.04 6.97 7.05 2kpwA4 GLN 35 HE22 0.04 0.00 -0.04 -0.04 7.69 7.65 2kpwA4 ASP 36 H 0.01 0.18 0.09 -0.55 8.40 8.13 2kpwA4 ASP 36 HA -0.00 0.03 0.59 -0.75 4.63 4.50 2kpwA4 ASP 36 HB2 0.00 0.03 0.10 -0.04 2.71 2.81 2kpwA4 ASP 36 HB3 -0.00 0.02 -0.13 -0.04 2.70 2.55 2kpwA4 GLN 37 H -0.02 0.53 0.19 -0.55 8.47 8.61 2kpwA4 GLN 37 HA -0.00 0.11 0.39 -0.75 4.36 4.10 2kpwA4 GLN 37 HB2 -0.06 0.05 0.11 -0.04 2.15 2.20 2kpwA4 GLN 37 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.98 2kpwA4 GLN 37 HG2 0.01 0.29 0.00 -0.04 2.40 2.67 2kpwA4 GLN 37 HG3 0.04 -0.25 0.01 -0.04 2.39 2.15 2kpwA4 GLN 37 HE21 0.07 0.14 -0.04 -0.04 6.97 7.10 2kpwA4 GLN 37 HE22 0.07 -0.02 -0.05 -0.04 7.69 7.65 2kpwA4 PRO 38 HA -0.18 -0.04 0.55 -0.51 4.44 4.25 2kpwA4 PRO 38 HB2 -0.25 -0.01 -0.06 -0.04 2.28 1.92 2kpwA4 PRO 38 HB3 -0.22 0.05 0.06 -0.04 2.02 1.86 2kpwA4 PRO 38 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 2kpwA4 PRO 38 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2kpwA4 PRO 38 HD2 0.02 0.02 0.20 -0.04 3.68 3.87 2kpwA4 PRO 38 HD3 -0.02 0.28 0.19 -0.04 3.65 4.07 2kpwA4 MET 39 H -0.34 0.31 0.25 -0.55 8.47 8.14 2kpwA4 MET 39 HA -0.69 0.06 0.26 -0.75 4.52 3.40 2kpwA4 MET 39 HB2 -0.62 0.06 0.09 -0.04 2.15 1.63 2kpwA4 MET 39 HB3 -0.45 -0.03 0.01 -0.04 2.03 1.51 2kpwA4 MET 39 HG2 -0.39 0.22 -0.40 -0.04 2.63 2.02 2kpwA4 MET 39 HG3 -0.53 -0.14 -0.31 -0.04 2.56 1.55 2kpwA4 MET 39 HE3 -1.58 -0.00 0.02 -0.04 2.10 0.49 2kpwA4 GLY 40 H -0.27 0.08 -0.21 -0.55 8.43 7.48 2kpwA4 GLY 40 HA2 -0.14 -0.00 0.28 -0.51 4.01 3.63 2kpwA4 GLY 40 HA3 -0.02 0.13 0.31 -0.51 4.01 3.92 2kpwA4 GLY 41 H -0.08 0.58 0.11 -0.55 8.43 8.50 2kpwA4 GLY 41 HA2 -0.17 0.28 0.33 -0.51 4.01 3.93 2kpwA4 GLY 41 HA3 -0.44 0.08 0.73 -0.51 4.01 3.87 2kpwA4 TRP 42 H 0.09 0.12 0.19 -0.55 7.97 7.82 2kpwA4 TRP 42 HA -0.01 0.10 0.80 -0.75 4.62 4.75 2kpwA4 TRP 42 HB2 -0.24 -0.08 0.11 -0.04 3.23 2.98 2kpwA4 TRP 42 HB3 -0.11 0.21 0.25 -0.04 3.23 3.54 2kpwA4 TRP 42 HD1 -0.07 -0.15 -0.37 -0.04 7.22 6.60 2kpwA4 TRP 42 HE1 -0.06 0.02 0.03 -0.04 10.20 10.15 2kpwA4 TRP 42 HE3 -0.38 -0.04 -0.01 -0.04 7.59 7.11 2kpwA4 TRP 42 HZ2 -0.07 -0.00 0.04 -0.04 7.44 7.37 2kpwA4 TRP 42 HZ3 -0.18 0.20 0.08 -0.04 7.13 7.19 2kpwA4 TRP 42 HH2 -0.09 0.06 0.13 -0.04 7.19 7.25 2kpwA4 GLU 43 H 0.21 0.73 0.31 -0.55 8.60 9.31 2kpwA4 GLU 43 HA 0.16 0.17 0.60 -0.75 4.29 4.46 2kpwA4 GLU 43 HB2 0.06 0.07 -0.15 -0.04 2.09 2.03 2kpwA4 GLU 43 HB3 0.06 0.03 -0.05 -0.04 1.99 2.00 2kpwA4 GLU 43 HG2 0.03 -0.03 -0.42 -0.04 2.34 1.88 2kpwA4 GLU 43 HG3 -0.04 -0.07 -0.55 -0.04 2.34 1.65 2kpwA4 MET 44 H 0.05 0.66 0.27 -0.55 8.47 8.90 2kpwA4 MET 44 HA 0.09 0.17 1.06 -0.75 4.52 5.09 2kpwA4 MET 44 HB2 0.34 -0.04 0.07 -0.04 2.15 2.48 2kpwA4 MET 44 HB3 -0.14 -0.06 0.23 -0.04 2.03 2.02 2kpwA4 MET 44 HG2 -0.01 0.01 -0.24 -0.04 2.63 2.34 2kpwA4 MET 44 HG3 0.06 0.10 -0.16 -0.04 2.56 2.52 2kpwA4 MET 44 HE3 -0.31 -0.00 -0.06 -0.04 2.10 1.69 2kpwA4 ILE 45 H 0.05 0.43 0.36 -0.55 8.25 8.54 2kpwA4 ILE 45 HA 0.10 0.10 0.78 -0.75 4.18 4.41 2kpwA4 ILE 45 HB 0.04 0.01 0.10 -0.04 1.89 2.00 2kpwA4 ILE 45 HG12 0.04 0.02 -0.07 -0.04 1.49 1.43 2kpwA4 ILE 45 HG13 0.06 -0.03 -0.14 -0.04 1.21 1.06 2kpwA4 ILE 45 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 2kpwA4 ILE 45 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.67 2kpwA4 ARG 46 H 0.16 0.47 0.30 -0.55 8.46 8.84 2kpwA4 ARG 46 HA 0.09 0.18 1.14 -0.75 4.34 4.99 2kpwA4 ARG 46 HB2 0.39 -0.04 -0.18 -0.04 1.90 2.03 2kpwA4 ARG 46 HB3 0.25 -0.02 0.13 -0.04 1.80 2.13 2kpwA4 ARG 46 HG2 -0.00 0.02 -0.25 -0.04 1.67 1.40 2kpwA4 ARG 46 HG3 0.03 0.02 -0.18 -0.04 1.67 1.49 2kpwA4 ARG 46 HD2 0.13 -0.03 -0.13 -0.04 3.22 3.15 2kpwA4 ARG 46 HD3 -0.24 -0.03 -0.14 -0.04 3.22 2.77 2kpwA4 LYS 47 H 0.04 0.56 0.34 -0.55 8.42 8.80 2kpwA4 LYS 47 HA 0.04 0.16 1.03 -0.75 4.32 4.79 2kpwA4 LYS 47 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 2kpwA4 LYS 47 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.74 2kpwA4 LYS 47 HG2 0.04 0.02 -0.15 -0.04 1.46 1.33 2kpwA4 LYS 47 HG3 0.04 -0.02 -0.18 -0.04 1.46 1.26 2kpwA4 LYS 47 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2kpwA4 LYS 47 HD3 0.03 0.02 -0.10 -0.04 1.68 1.58 2kpwA4 LYS 47 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 2kpwA4 LYS 47 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 2kpwA4 ILE 48 H 0.03 0.18 0.25 -0.55 8.25 8.16 2kpwA4 ILE 48 HA 0.05 0.25 0.99 -0.75 4.18 4.72 2kpwA4 ILE 48 HB 0.02 -0.04 -0.16 -0.04 1.89 1.68 2kpwA4 ILE 48 HG12 0.07 -0.03 -0.27 -0.04 1.49 1.22 2kpwA4 ILE 48 HG13 0.12 0.15 -0.27 -0.04 1.21 1.17 2kpwA4 ILE 48 HG23 0.02 0.04 0.01 -0.04 0.93 0.96 2kpwA4 ILE 48 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 2kpwA4 GLY 49 H 0.03 0.14 0.13 -0.55 8.43 8.19 2kpwA4 GLY 49 HA2 0.03 0.00 0.44 -0.51 4.01 3.97 2kpwA4 GLY 49 HA3 0.03 0.15 0.50 -0.51 4.01 4.18 2kpwA4 ASP 50 H 0.02 0.16 0.09 -0.55 8.40 8.13 2kpwA4 ASP 50 HA 0.02 0.03 0.39 -0.75 4.63 4.32 2kpwA4 ASP 50 HB2 0.02 0.25 0.17 -0.04 2.71 3.11 2kpwA4 ASP 50 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 2kpwA4 THR 51 H 0.02 0.47 -0.64 -0.55 8.28 7.58 2kpwA4 THR 51 HA 0.03 0.20 0.93 -0.75 4.39 4.79 2kpwA4 THR 51 HB 0.02 0.03 0.02 -0.04 4.32 4.35 2kpwA4 THR 51 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 2kpwA4 SER 52 H 0.04 0.26 0.19 -0.55 8.46 8.40 2kpwA4 SER 52 HA 0.05 0.20 0.99 -0.75 4.49 4.98 2kpwA4 SER 52 HB2 0.06 0.07 -0.04 -0.04 3.95 4.00 2kpwA4 SER 52 HB3 0.04 -0.07 -0.15 -0.04 3.93 3.71 2kpwA4 VAL 53 H 0.11 0.63 0.36 -0.55 8.24 8.79 2kpwA4 VAL 53 HA 0.16 0.18 0.97 -0.75 4.13 4.69 2kpwA4 VAL 53 HB 0.06 0.01 -0.08 -0.04 2.12 2.07 2kpwA4 VAL 53 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2kpwA4 VAL 53 HG23 0.32 0.03 -0.09 -0.04 0.95 1.18 2kpwA4 SER 54 H 0.27 0.22 0.19 -0.55 8.46 8.60 2kpwA4 SER 54 HA 0.19 0.45 1.09 -0.75 4.49 5.47 2kpwA4 SER 54 HB2 0.05 -0.01 -0.24 -0.04 3.95 3.71 2kpwA4 SER 54 HB3 0.10 -0.04 -0.18 -0.04 3.93 3.77 2kpwA4 TYR 55 H -0.22 0.58 0.24 -0.55 8.29 8.34 2kpwA4 TYR 55 HA -0.38 0.15 0.94 -0.75 4.56 4.52 2kpwA4 TYR 55 HB2 -2.74 0.01 -0.10 -0.04 3.06 0.19 2kpwA4 TYR 55 HB3 -1.22 -0.03 0.10 -0.04 2.98 1.79 2kpwA4 TYR 55 HD2 -0.66 -0.01 -0.05 -0.04 7.15 6.38 2kpwA4 TYR 55 HE2 -0.19 -0.02 -0.09 -0.04 6.85 6.51 2kpwA4 LYS 56 H -0.44 0.17 0.11 -0.55 8.42 7.70 2kpwA4 LYS 56 HA -0.16 0.19 0.74 -0.75 4.32 4.33 2kpwA4 LYS 56 HB2 -0.11 -0.00 0.03 -0.04 1.87 1.75 2kpwA4 LYS 56 HB3 -0.23 -0.05 0.09 -0.04 1.79 1.56 2kpwA4 LYS 56 HG2 -0.12 -0.01 -0.31 -0.04 1.46 0.99 2kpwA4 LYS 56 HG3 -0.03 0.15 -0.02 -0.04 1.46 1.52 2kpwA4 LYS 56 HD2 -0.07 -0.05 -0.07 -0.04 1.69 1.46 2kpwA4 LYS 56 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2kpwA4 LYS 56 HE2 0.01 0.04 -0.06 -0.04 2.99 2.95 2kpwA4 LYS 56 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2kpwA4 TYR 57 H 0.06 0.70 0.18 -0.55 8.29 8.68 2kpwA4 TYR 57 HA -0.32 0.06 0.63 -0.75 4.56 4.16 2kpwA4 TYR 57 HB2 -0.18 -0.17 0.15 -0.04 3.06 2.83 2kpwA4 TYR 57 HB3 -0.33 0.04 -0.05 -0.04 2.98 2.60 2kpwA4 TYR 57 HD2 -0.08 0.01 -0.20 -0.04 7.15 6.84 2kpwA4 TYR 57 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 2kpwA4 THR 58 H -0.16 0.14 0.13 -0.55 8.28 7.84 2kpwA4 THR 58 HA -0.15 0.15 0.47 -0.75 4.39 4.11 2kpwA4 THR 58 HB -0.09 0.10 0.05 -0.04 4.32 4.34 2kpwA4 THR 58 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 2kpwA4 SER 59 H -0.17 0.24 0.07 -0.55 8.46 8.05 2kpwA4 SER 59 HA -0.31 0.04 0.39 -0.75 4.49 3.85 2kpwA4 SER 59 HB2 -0.21 -0.08 0.14 -0.04 3.95 3.77 2kpwA4 SER 59 HB3 -0.27 0.30 -0.11 -0.04 3.93 3.81 2kpwA4 ARG 60 H -0.11 0.07 -0.74 -0.55 8.46 7.13 2kpwA4 ARG 60 HA -0.03 0.10 0.29 -0.75 4.34 3.95 2kpwA4 ARG 60 HB2 0.05 0.05 0.06 -0.04 1.90 2.02 2kpwA4 ARG 60 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 2kpwA4 ARG 60 HG2 0.11 -0.04 -0.11 -0.04 1.67 1.58 2kpwA4 ARG 60 HG3 0.35 0.02 -0.26 -0.04 1.67 1.74 2kpwA4 ARG 60 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2kpwA4 ARG 60 HD3 0.13 -0.02 -0.04 -0.04 3.22 3.25 2kpwA4 TYR 61 H -0.28 0.13 -0.49 -0.55 8.29 7.11 2kpwA4 TYR 61 HA -0.06 0.16 0.51 -0.75 4.56 4.41 2kpwA4 TYR 61 HB2 -0.05 0.01 0.08 -0.04 3.06 3.06 2kpwA4 TYR 61 HB3 -0.04 0.10 -0.21 -0.04 2.98 2.79 2kpwA4 TYR 61 HD2 -0.05 0.12 -0.31 -0.04 7.15 6.88 2kpwA4 TYR 61 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.59 2kpwA4 VAL 62 H 0.10 0.19 0.09 -0.55 8.24 8.06 2kpwA4 VAL 62 HA -0.16 -0.02 0.80 -0.75 4.13 3.99 2kpwA4 VAL 62 HB -0.06 0.02 -0.07 -0.04 2.12 1.97 2kpwA4 VAL 62 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 2kpwA4 VAL 62 HG23 -0.05 -0.00 -0.63 -0.04 0.95 0.22 2kpwA4 LEU 63 H -0.16 0.54 0.16 -0.55 8.37 8.37 2kpwA4 LEU 63 HA 0.06 0.08 0.76 -0.75 4.35 4.49 2kpwA4 LEU 63 HB2 -0.24 -0.04 0.04 -0.04 1.64 1.36 2kpwA4 LEU 63 HB3 -0.15 0.00 0.17 -0.04 1.64 1.62 2kpwA4 LEU 63 HG -0.15 -0.04 -0.06 -0.04 1.64 1.35 2kpwA4 LEU 63 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 2kpwA4 LEU 63 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.81 2kpwA4 LYS 64 H 0.03 0.19 0.03 -0.55 8.42 8.12 2kpwA4 LYS 64 HA -0.00 -0.06 0.21 -0.75 4.32 3.72 2kpwA4 LYS 64 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 2kpwA4 LYS 64 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 2kpwA4 LYS 64 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 2kpwA4 LYS 64 HG3 0.02 0.08 -0.04 -0.04 1.46 1.49 2kpwA4 LYS 64 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 2kpwA4 LYS 64 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2kpwA4 LYS 64 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2kpwA4 LYS 64 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2kpwA4 ALA 65 H 0.00 0.05 -0.00 -0.55 8.40 7.91 2kpwA4 ALA 65 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2kpwA4 ALA 65 HB3 0.01 0.02 -0.23 -0.04 1.41 1.17 2kpwA4 GLY 66 H 0.01 0.39 0.28 -0.55 8.43 8.56 2kpwA4 GLY 66 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 2kpwA4 GLY 66 HA3 0.01 0.08 0.60 -0.51 4.01 4.19 2kpwA4 GLN 67 H 0.01 0.38 -0.25 -0.55 8.47 8.06 2kpwA4 GLN 67 HA 0.01 0.12 0.64 -0.75 4.36 4.38 2kpwA4 GLN 67 HB2 0.01 -0.02 -0.12 -0.04 2.15 1.99 2kpwA4 GLN 67 HB3 0.02 0.09 0.02 -0.04 2.02 2.10 2kpwA4 GLN 67 HG2 0.04 -0.07 -0.07 -0.04 2.40 2.26 2kpwA4 GLN 67 HG3 0.03 -0.02 -0.35 -0.04 2.39 2.01 2kpwA4 GLN 67 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 2kpwA4 GLN 67 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 2kpwA4 THR 68 H 0.02 0.21 0.09 -0.55 8.28 8.05 2kpwA4 THR 68 HA 0.02 0.09 0.79 -0.75 4.39 4.54 2kpwA4 THR 68 HB 0.02 0.17 0.06 -0.04 4.32 4.53 2kpwA4 THR 68 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 2kpwA4 VAL 69 H 0.04 0.13 -0.09 -0.55 8.24 7.77 2kpwA4 VAL 69 HA 0.06 0.19 0.63 -0.75 4.13 4.26 2kpwA4 VAL 69 HB 0.13 0.04 -0.03 -0.04 2.12 2.21 2kpwA4 VAL 69 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.96 2kpwA4 VAL 69 HG23 0.18 0.01 -0.17 -0.04 0.95 0.93 2kpwA4 THR 70 H 0.06 0.21 0.26 -0.55 8.28 8.26 2kpwA4 THR 70 HA -0.09 0.13 0.84 -0.75 4.39 4.52 2kpwA4 THR 70 HB -0.14 -0.02 0.12 -0.04 4.32 4.23 2kpwA4 THR 70 HG23 -1.26 -0.01 -0.28 -0.04 1.22 -0.37 2kpwA4 ILE 71 H -0.02 0.72 0.20 -0.55 8.25 8.59 2kpwA4 ILE 71 HA 0.06 0.44 0.94 -0.75 4.18 4.87 2kpwA4 ILE 71 HB 0.09 -0.09 0.31 -0.04 1.89 2.16 2kpwA4 ILE 71 HG12 0.10 0.13 0.06 -0.04 1.49 1.75 2kpwA4 ILE 71 HG13 0.08 -0.03 -0.02 -0.04 1.21 1.20 2kpwA4 ILE 71 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.67 2kpwA4 ILE 71 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 2kpwA4 TRP 72 H 0.29 0.53 0.23 -0.55 7.97 8.47 2kpwA4 TRP 72 HA 0.26 0.11 0.72 -0.75 4.62 4.96 2kpwA4 TRP 72 HB2 0.07 -0.06 0.03 -0.04 3.23 3.23 2kpwA4 TRP 72 HB3 0.09 0.09 0.02 -0.04 3.23 3.38 2kpwA4 TRP 72 HD1 0.04 0.00 -0.11 -0.04 7.22 7.11 2kpwA4 TRP 72 HE1 -0.05 -0.00 -0.05 -0.04 10.20 10.06 2kpwA4 TRP 72 HE3 0.14 0.12 -0.09 -0.04 7.59 7.72 2kpwA4 TRP 72 HZ2 -0.21 0.02 -0.06 -0.04 7.44 7.15 2kpwA4 TRP 72 HZ3 0.12 -0.02 -0.09 -0.04 7.13 7.09 2kpwA4 TRP 72 HH2 -0.26 0.01 -0.06 -0.04 7.19 6.84 2kpwA4 ALA 73 H 0.39 0.72 0.32 -0.55 8.40 9.28 2kpwA4 ALA 73 HA 0.23 0.13 0.38 -0.75 4.34 4.32 2kpwA4 ALA 73 HB3 0.09 -0.00 -0.05 -0.04 1.41 1.41 2kpwA4 ALA 74 H 0.03 0.58 0.24 -0.55 8.40 8.70 2kpwA4 ALA 74 HA 0.08 0.00 0.20 -0.75 4.34 3.87 2kpwA4 ALA 74 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2kpwA4 ASN 75 H 0.02 0.05 -0.66 -0.55 8.53 7.40 2kpwA4 ASN 75 HA -0.01 0.14 0.55 -0.75 4.76 4.69 2kpwA4 ASN 75 HB2 -0.04 0.02 0.00 -0.04 2.88 2.82 2kpwA4 ASN 75 HB3 -0.03 0.03 0.12 -0.04 2.79 2.87 2kpwA4 ASN 75 HD21 -0.06 -0.00 0.01 -0.04 7.03 6.94 2kpwA4 ASN 75 HD22 -0.06 0.03 0.01 -0.04 7.74 7.68 2kpwA4 ALA 76 H 0.07 0.47 -0.53 -0.55 8.40 7.87 2kpwA4 ALA 76 HA -0.00 0.03 0.44 -0.75 4.34 4.05 2kpwA4 ALA 76 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2kpwA4 GLY 77 H -0.02 0.22 -0.27 -0.55 8.43 7.82 2kpwA4 GLY 77 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 2kpwA4 GLY 77 HA3 -0.05 0.11 0.37 -0.51 4.01 3.93 2kpwA4 VAL 78 H -0.12 0.08 -0.94 -0.55 8.24 6.71 2kpwA4 VAL 78 HA -0.08 0.06 0.38 -0.75 4.13 3.73 2kpwA4 VAL 78 HB -0.13 -0.00 0.06 -0.04 2.12 2.01 2kpwA4 VAL 78 HG13 -0.24 0.05 -0.02 -0.04 0.97 0.72 2kpwA4 VAL 78 HG23 -0.17 -0.02 -0.23 -0.04 0.95 0.49 2kpwA4 THR 79 H -0.05 0.09 0.12 -0.55 8.28 7.88 2kpwA4 THR 79 HA -0.02 0.12 0.54 -0.75 4.39 4.29 2kpwA4 THR 79 HB -0.02 0.03 0.07 -0.04 4.32 4.36 2kpwA4 THR 79 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 2kpwA4 ALA 80 H 0.01 0.16 0.09 -0.55 8.40 8.11 2kpwA4 ALA 80 HA 0.03 0.06 0.45 -0.75 4.34 4.13 2kpwA4 ALA 80 HB3 0.04 0.01 0.17 -0.04 1.41 1.59 2kpwA4 SER 81 H -0.00 0.45 0.09 -0.55 8.46 8.45 2kpwA4 SER 81 HA 0.00 0.18 0.84 -0.75 4.49 4.76 2kpwA4 SER 81 HB2 -0.01 -0.04 -0.21 -0.04 3.95 3.64 2kpwA4 SER 81 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2kpwA4 PRO 82 HA -0.06 -0.05 0.57 -0.51 4.44 4.38 2kpwA4 PRO 82 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.26 2kpwA4 PRO 82 HB3 -0.07 -0.05 0.13 -0.04 2.02 1.99 2kpwA4 PRO 82 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 2kpwA4 PRO 82 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2kpwA4 PRO 82 HD2 0.01 0.13 0.12 -0.04 3.68 3.90 2kpwA4 PRO 82 HD3 0.02 0.17 -0.16 -0.04 3.65 3.64 2kpwA4 PRO 83 HA -0.33 -0.04 0.35 -0.51 4.44 3.91 2kpwA4 PRO 83 HB2 -0.48 0.04 -0.03 -0.04 2.28 1.77 2kpwA4 PRO 83 HB3 -0.35 0.01 -0.02 -0.04 2.02 1.62 2kpwA4 PRO 83 HG2 -0.11 0.02 0.15 -0.04 2.03 2.05 2kpwA4 PRO 83 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 2kpwA4 PRO 83 HD2 -0.08 0.07 0.20 -0.04 3.68 3.83 2kpwA4 PRO 83 HD3 -0.05 0.17 0.40 -0.04 3.65 4.12 2kpwA4 THR 84 H -0.18 0.11 0.12 -0.55 8.28 7.78 2kpwA4 THR 84 HA -0.11 0.12 0.45 -0.75 4.39 4.10 2kpwA4 THR 84 HB -0.05 0.15 0.07 -0.04 4.32 4.44 2kpwA4 THR 84 HG23 -0.03 -0.03 0.00 -0.04 1.22 1.13 2kpwA4 ASP 85 H 0.02 0.21 0.22 -0.55 8.40 8.29 2kpwA4 ASP 85 HA 0.12 0.08 0.71 -0.75 4.63 4.79 2kpwA4 ASP 85 HB2 0.33 -0.00 -0.01 -0.04 2.71 2.99 2kpwA4 ASP 85 HB3 0.41 0.30 0.27 -0.04 2.70 3.64 2kpwA4 LEU 86 H 0.22 0.57 0.21 -0.55 8.37 8.82 2kpwA4 LEU 86 HA 0.20 0.16 0.96 -0.75 4.35 4.92 2kpwA4 LEU 86 HB2 0.23 -0.02 0.01 -0.04 1.64 1.82 2kpwA4 LEU 86 HB3 0.38 0.05 -0.08 -0.04 1.64 1.95 2kpwA4 LEU 86 HG 0.26 -0.07 -0.34 -0.04 1.64 1.45 2kpwA4 LEU 86 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 2kpwA4 LEU 86 HD23 0.23 0.06 -0.04 -0.04 0.89 1.10 2kpwA4 ILE 87 H 0.20 0.19 0.08 -0.55 8.25 8.17 2kpwA4 ILE 87 HA 0.26 0.19 0.82 -0.75 4.18 4.70 2kpwA4 ILE 87 HB 0.13 -0.04 0.10 -0.04 1.89 2.04 2kpwA4 ILE 87 HG12 0.05 0.07 -0.18 -0.04 1.49 1.39 2kpwA4 ILE 87 HG13 0.21 -0.02 -0.16 -0.04 1.21 1.21 2kpwA4 ILE 87 HG23 0.14 0.03 -0.34 -0.04 0.93 0.72 2kpwA4 ILE 87 HD13 0.10 -0.05 -0.17 -0.04 0.88 0.72 2kpwA4 TRP 88 H 0.12 0.53 0.08 -0.55 7.97 8.15 2kpwA4 TRP 88 HA -0.84 0.03 0.50 -0.75 4.62 3.56 2kpwA4 TRP 88 HB2 -0.54 0.01 -0.05 -0.04 3.23 2.61 2kpwA4 TRP 88 HB3 -0.11 0.01 0.06 -0.04 3.23 3.15 2kpwA4 TRP 88 HD1 -0.05 -0.35 -0.13 -0.04 7.22 6.65 2kpwA4 TRP 88 HE1 0.08 0.15 -0.33 -0.04 10.20 10.05 2kpwA4 TRP 88 HE3 -0.19 0.01 -0.12 -0.04 7.59 7.24 2kpwA4 TRP 88 HZ2 0.02 0.00 -0.54 -0.04 7.44 6.88 2kpwA4 TRP 88 HZ3 -0.24 -0.01 -0.12 -0.04 7.13 6.71 2kpwA4 TRP 88 HH2 -0.07 0.05 -0.16 -0.04 7.19 6.97 2kpwA4 LYS 89 H 0.23 0.53 0.22 -0.55 8.42 8.85 2kpwA4 LYS 89 HA 0.11 0.08 0.51 -0.75 4.32 4.26 2kpwA4 LYS 89 HB2 0.16 0.01 0.10 -0.04 1.87 2.09 2kpwA4 LYS 89 HB3 0.10 0.02 0.16 -0.04 1.79 2.02 2kpwA4 LYS 89 HG2 0.09 0.01 -0.03 -0.04 1.46 1.49 2kpwA4 LYS 89 HG3 0.14 0.14 -0.04 -0.04 1.46 1.65 2kpwA4 LYS 89 HD2 0.08 -0.02 0.02 -0.04 1.69 1.72 2kpwA4 LYS 89 HD3 0.09 -0.01 0.05 -0.04 1.68 1.78 2kpwA4 LYS 89 HE2 0.05 0.04 0.03 -0.04 2.99 3.07 2kpwA4 LYS 89 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 2kpwA4 ASN 90 H 0.56 -0.02 -0.54 -0.55 8.53 7.99 2kpwA4 ASN 90 HA 0.17 0.18 0.69 -0.75 4.76 5.04 2kpwA4 ASN 90 HB2 0.84 -0.01 -0.00 -0.04 2.88 3.67 2kpwA4 ASN 90 HB3 0.34 0.02 0.15 -0.04 2.79 3.26 2kpwA4 ASN 90 HD21 0.17 0.03 0.06 -0.04 7.03 7.24 2kpwA4 ASN 90 HD22 0.14 -0.01 0.01 -0.04 7.74 7.85 2kpwA4 GLN 91 H -0.19 0.30 -0.23 -0.55 8.47 7.80 2kpwA4 GLN 91 HA -0.22 0.14 0.67 -0.75 4.36 4.19 2kpwA4 GLN 91 HB2 -1.19 -0.02 -0.20 -0.04 2.15 0.70 2kpwA4 GLN 91 HB3 -1.36 -0.02 -0.04 -0.04 2.02 0.55 2kpwA4 GLN 91 HG2 -0.28 0.17 -0.02 -0.04 2.40 2.24 2kpwA4 GLN 91 HG3 -0.34 -0.02 0.00 -0.04 2.39 1.99 2kpwA4 GLN 91 HE21 -0.03 0.06 -0.14 -0.04 6.97 6.82 2kpwA4 GLN 91 HE22 -0.20 -0.06 -0.09 -0.04 7.69 7.30 2kpwA4 ASN 92 H -0.14 0.13 0.03 -0.55 8.53 8.00 2kpwA4 ASN 92 HA -0.07 0.09 0.72 -0.75 4.76 4.74 2kpwA4 ASN 92 HB2 -0.07 0.06 -0.00 -0.04 2.88 2.83 2kpwA4 ASN 92 HB3 -0.07 -0.05 0.14 -0.04 2.79 2.76 2kpwA4 ASN 92 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.91 2kpwA4 ASN 92 HD22 -0.02 0.04 -0.07 -0.04 7.74 7.64 2kpwA4 SER 93 H -0.12 0.10 0.10 -0.55 8.46 7.99 2kpwA4 SER 93 HA -0.45 0.09 0.48 -0.75 4.49 3.86 2kpwA4 SER 93 HB2 -0.41 0.14 0.06 -0.04 3.95 3.70 2kpwA4 SER 93 HB3 -0.24 -0.04 0.13 -0.04 3.93 3.74 2kpwA4 TRP 94 H -0.60 0.08 0.17 -0.55 7.97 7.07 2kpwA4 TRP 94 HA -0.25 0.03 0.45 -0.75 4.62 4.10 2kpwA4 TRP 94 HB2 -0.36 0.01 -0.03 -0.04 3.23 2.81 2kpwA4 TRP 94 HB3 -0.27 0.02 0.02 -0.04 3.23 2.96 2kpwA4 TRP 94 HD1 -0.46 0.03 -0.05 -0.04 7.22 6.69 2kpwA4 TRP 94 HE1 -0.15 0.41 0.03 -0.04 10.20 10.45 2kpwA4 TRP 94 HE3 -0.30 0.19 0.00 -0.04 7.59 7.45 2kpwA4 TRP 94 HZ2 -0.20 0.04 -0.03 -0.04 7.44 7.21 2kpwA4 TRP 94 HZ3 -0.14 0.01 -0.21 -0.04 7.13 6.75 2kpwA4 TRP 94 HH2 -0.05 -0.07 -0.49 -0.04 7.19 6.54 2kpwA4 GLY 95 H -0.14 0.16 0.04 -0.55 8.43 7.95 2kpwA4 GLY 95 HA2 -0.58 -0.03 0.35 -0.51 4.01 3.24 2kpwA4 GLY 95 HA3 -0.24 0.15 0.41 -0.51 4.01 3.82 2kpwA4 THR 96 H 0.21 0.15 0.08 -0.55 8.28 8.17 2kpwA4 THR 96 HA 0.06 0.17 0.61 -0.75 4.39 4.47 2kpwA4 THR 96 HB 0.02 0.10 -0.17 -0.04 4.32 4.22 2kpwA4 THR 96 HG23 0.08 -0.04 -0.05 -0.04 1.22 1.17 2kpwA4 GLY 97 H 0.36 0.11 0.06 -0.55 8.43 8.41 2kpwA4 GLY 97 HA2 0.09 0.05 0.41 -0.51 4.01 4.05 2kpwA4 GLY 97 HA3 0.08 0.14 0.63 -0.51 4.01 4.34 2kpwA4 GLU 98 H 0.12 0.48 -0.42 -0.55 8.60 8.24 2kpwA4 GLU 98 HA 0.04 -0.01 0.51 -0.75 4.29 4.07 2kpwA4 GLU 98 HB2 0.10 -0.06 0.06 -0.04 2.09 2.15 2kpwA4 GLU 98 HB3 0.07 0.16 0.06 -0.04 1.99 2.23 2kpwA4 GLU 98 HG2 0.06 0.08 0.12 -0.04 2.34 2.56 2kpwA4 GLU 98 HG3 0.04 -0.01 0.05 -0.04 2.34 2.39 2kpwA4 ASP 99 H 0.01 0.06 0.25 -0.55 8.40 8.17 2kpwA4 ASP 99 HA 0.04 0.02 0.37 -0.75 4.63 4.31 2kpwA4 ASP 99 HB2 -0.13 0.03 0.16 -0.04 2.71 2.73 2kpwA4 ASP 99 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 2kpwA4 VAL 100 H 0.34 0.14 0.23 -0.55 8.24 8.41 2kpwA4 VAL 100 HA 0.08 0.29 1.15 -0.75 4.13 4.90 2kpwA4 VAL 100 HB 0.10 0.03 -0.06 -0.04 2.12 2.14 2kpwA4 VAL 100 HG13 0.08 -0.03 0.06 -0.04 0.97 1.04 2kpwA4 VAL 100 HG23 -0.06 0.01 -0.27 -0.04 0.95 0.59 2kpwA4 LYS 101 H 0.03 0.64 0.36 -0.55 8.42 8.89 2kpwA4 LYS 101 HA 0.01 0.11 0.98 -0.75 4.32 4.67 2kpwA4 LYS 101 HB2 0.02 -0.02 -0.09 -0.04 1.87 1.74 2kpwA4 LYS 101 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2kpwA4 LYS 101 HG2 0.01 0.06 -0.21 -0.04 1.46 1.28 2kpwA4 LYS 101 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.25 2kpwA4 LYS 101 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2kpwA4 LYS 101 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.55 2kpwA4 LYS 101 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 2kpwA4 LYS 101 HE3 0.00 -0.03 -0.18 -0.04 2.99 2.75 2kpwA4 VAL 102 H -0.01 0.55 0.36 -0.55 8.24 8.59 2kpwA4 VAL 102 HA 0.04 0.15 0.97 -0.75 4.13 4.53 2kpwA4 VAL 102 HB -0.01 0.09 0.18 -0.04 2.12 2.34 2kpwA4 VAL 102 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2kpwA4 VAL 102 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 2kpwA4 ILE 103 H 0.05 0.77 0.42 -0.55 8.25 8.94 2kpwA4 ILE 103 HA 0.01 0.15 1.13 -0.75 4.18 4.72 2kpwA4 ILE 103 HB 0.03 -0.00 0.17 -0.04 1.89 2.04 2kpwA4 ILE 103 HG12 0.03 -0.02 -0.26 -0.04 1.49 1.19 2kpwA4 ILE 103 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.07 2kpwA4 ILE 103 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 2kpwA4 ILE 103 HD13 0.01 0.04 -0.12 -0.04 0.88 0.76 2kpwA4 LEU 104 H 0.00 0.73 0.44 -0.55 8.37 9.00 2kpwA4 LEU 104 HA 0.04 0.08 0.88 -0.75 4.35 4.60 2kpwA4 LEU 104 HB2 -0.02 -0.19 0.33 -0.04 1.64 1.71 2kpwA4 LEU 104 HB3 -0.01 0.07 0.08 -0.04 1.64 1.75 2kpwA4 LEU 104 HG 0.03 0.02 -0.04 -0.04 1.64 1.62 2kpwA4 LEU 104 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 2kpwA4 LEU 104 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 2kpwA4 LYS 105 H 0.00 0.35 0.33 -0.55 8.42 8.55 2kpwA4 LYS 105 HA -0.17 0.22 0.92 -0.75 4.32 4.54 2kpwA4 LYS 105 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 2kpwA4 LYS 105 HB3 -0.06 -0.02 -0.12 -0.04 1.79 1.55 2kpwA4 LYS 105 HG2 -0.06 -0.00 -0.24 -0.04 1.46 1.12 2kpwA4 LYS 105 HG3 -0.02 -0.12 -0.55 -0.04 1.46 0.72 2kpwA4 LYS 105 HD2 -0.00 -0.07 -0.08 -0.04 1.69 1.51 2kpwA4 LYS 105 HD3 -0.02 0.26 -0.07 -0.04 1.68 1.81 2kpwA4 LYS 105 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2kpwA4 LYS 105 HE3 -0.00 -0.07 -0.09 -0.04 2.99 2.78 2kpwA4 ASN 106 H -0.28 0.57 0.21 -0.55 8.53 8.48 2kpwA4 ASN 106 HA -0.65 0.12 0.77 -0.75 4.76 4.24 2kpwA4 ASN 106 HB2 -0.29 -0.10 0.11 -0.04 2.88 2.56 2kpwA4 ASN 106 HB3 -0.49 -0.05 0.22 -0.04 2.79 2.43 2kpwA4 ASN 106 HD21 -2.46 -0.03 0.06 -0.04 7.03 4.56 2kpwA4 ASN 106 HD22 -1.60 0.13 0.04 -0.04 7.74 6.26 2kpwA4 SER 107 H -0.05 0.17 0.18 -0.55 8.46 8.21 2kpwA4 SER 107 HA 0.13 0.18 0.39 -0.75 4.49 4.44 2kpwA4 SER 107 HB2 0.13 -0.08 0.13 -0.04 3.95 4.10 2kpwA4 SER 107 HB3 0.21 0.03 0.11 -0.04 3.93 4.23 2kpwA4 GLN 108 H -0.01 0.02 -0.18 -0.55 8.47 7.75 2kpwA4 GLN 108 HA 0.03 0.18 0.45 -0.75 4.36 4.27 2kpwA4 GLN 108 HB2 -0.02 -0.08 0.06 -0.04 2.15 2.07 2kpwA4 GLN 108 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2kpwA4 GLN 108 HG2 0.05 0.07 0.01 -0.04 2.40 2.49 2kpwA4 GLN 108 HG3 0.06 -0.06 0.03 -0.04 2.39 2.38 2kpwA4 GLN 108 HE21 0.10 0.00 0.01 -0.04 6.97 7.04 2kpwA4 GLN 108 HE22 -0.02 0.00 0.01 -0.04 7.69 7.65 2kpwA4 GLY 109 H -0.03 0.48 -0.55 -0.55 8.43 7.79 2kpwA4 GLY 109 HA2 -0.02 0.07 0.24 -0.51 4.01 3.79 2kpwA4 GLY 109 HA3 -0.01 0.14 0.63 -0.51 4.01 4.26 2kpwA4 GLU 110 H -0.07 -0.07 -0.36 -0.55 8.60 7.55 2kpwA4 GLU 110 HA -0.06 0.10 0.48 -0.75 4.29 4.05 2kpwA4 GLU 110 HB2 -0.10 0.11 0.00 -0.04 2.09 2.07 2kpwA4 GLU 110 HB3 -0.07 0.04 0.02 -0.04 1.99 1.94 2kpwA4 GLU 110 HG2 -0.13 -0.20 0.04 -0.04 2.34 2.01 2kpwA4 GLU 110 HG3 -0.21 0.01 -0.07 -0.04 2.34 2.03 2kpwA4 GLU 111 H -0.07 0.11 0.19 -0.55 8.60 8.28 2kpwA4 GLU 111 HA -0.09 0.24 0.75 -0.75 4.29 4.43 2kpwA4 GLU 111 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 2kpwA4 GLU 111 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.98 2kpwA4 GLU 111 HG2 -0.05 -0.05 -0.25 -0.04 2.34 1.95 2kpwA4 GLU 111 HG3 -0.04 0.08 0.05 -0.04 2.34 2.40 2kpwA4 VAL 112 H -0.13 0.70 0.33 -0.55 8.24 8.60 2kpwA4 VAL 112 HA -0.14 0.14 0.78 -0.75 4.13 4.16 2kpwA4 VAL 112 HB -0.13 -0.09 0.10 -0.04 2.12 1.96 2kpwA4 VAL 112 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.78 2kpwA4 VAL 112 HG23 -0.54 0.01 -0.11 -0.04 0.95 0.27 2kpwA4 ALA 113 H -0.05 0.23 0.32 -0.55 8.40 8.35 2kpwA4 ALA 113 HA -0.02 0.14 0.56 -0.75 4.34 4.26 2kpwA4 ALA 113 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 2kpwA4 GLN 114 H -0.00 0.25 0.22 -0.55 8.47 8.39 2kpwA4 GLN 114 HA 0.00 0.26 1.11 -0.75 4.36 4.99 2kpwA4 GLN 114 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 2kpwA4 GLN 114 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 2kpwA4 GLN 114 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 2kpwA4 GLN 114 HG3 -0.00 0.02 0.08 -0.04 2.39 2.44 2kpwA4 GLN 114 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2kpwA4 GLN 114 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2kpwA4 ARG 115 H 0.01 0.68 0.38 -0.55 8.46 8.98 2kpwA4 ARG 115 HA 0.01 0.09 0.67 -0.75 4.34 4.35 2kpwA4 ARG 115 HB2 0.01 0.07 -0.29 -0.04 1.90 1.66 2kpwA4 ARG 115 HB3 0.01 -0.07 -0.09 -0.04 1.80 1.61 2kpwA4 ARG 115 HG2 0.01 0.10 0.05 -0.04 1.67 1.78 2kpwA4 ARG 115 HG3 0.01 -0.01 0.17 -0.04 1.67 1.80 2kpwA4 ARG 115 HD2 0.01 -0.09 -0.23 -0.04 3.22 2.88 2kpwA4 ARG 115 HD3 0.01 0.04 -0.00 -0.04 3.22 3.23 2kpwA4 SER 116 H 0.01 0.21 0.21 -0.55 8.46 8.34 2kpwA4 SER 116 HA -0.01 0.16 0.81 -0.75 4.49 4.69 2kpwA4 SER 116 HB2 0.04 0.10 0.26 -0.04 3.95 4.30 2kpwA4 SER 116 HB3 0.01 -0.07 0.05 -0.04 3.93 3.89 2kpwA4 THR 117 H 0.07 0.35 0.24 -0.55 8.28 8.40 2kpwA4 THR 117 HA 0.05 0.11 0.66 -0.75 4.39 4.46 2kpwA4 THR 117 HB 0.06 -0.02 -0.16 -0.04 4.32 4.15 2kpwA4 THR 117 HG23 0.23 0.05 -0.19 -0.04 1.22 1.27 2kpwA4 VAL 118 H 0.06 0.17 0.10 -0.55 8.24 8.01 2kpwA4 VAL 118 HA -0.07 0.12 0.66 -0.75 4.13 4.09 2kpwA4 VAL 118 HB 0.00 -0.01 0.20 -0.04 2.12 2.27 2kpwA4 VAL 118 HG13 -0.08 0.00 -0.12 -0.04 0.97 0.74 2kpwA4 VAL 118 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.88 2kpwA4 PHE 119 H -0.25 0.25 0.17 -0.55 8.34 7.96 2kpwA4 PHE 119 HA 0.03 0.11 0.94 -0.75 4.62 4.94 2kpwA4 PHE 119 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 2kpwA4 PHE 119 HB3 0.08 0.09 0.11 -0.04 3.06 3.30 2kpwA4 PHE 119 HD2 0.08 0.04 0.06 -0.04 7.28 7.42 2kpwA4 PHE 119 HE2 0.05 -0.25 0.03 -0.04 7.38 7.18 2kpwA4 PHE 119 HZ 0.06 0.44 -0.18 -0.04 7.32 7.60 2kpwA4 LYS 120 H 0.06 0.25 0.15 -0.55 8.42 8.33 2kpwA4 LYS 120 HA -0.03 0.19 0.90 -0.75 4.32 4.63 2kpwA4 LYS 120 HB2 -0.03 0.01 -0.03 -0.04 1.87 1.77 2kpwA4 LYS 120 HB3 -0.08 0.02 -0.24 -0.04 1.79 1.44 2kpwA4 LYS 120 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.42 2kpwA4 LYS 120 HG3 -0.00 -0.03 -0.19 -0.04 1.46 1.19 2kpwA4 LYS 120 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.53 2kpwA4 LYS 120 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.48 2kpwA4 LYS 120 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2kpwA4 LYS 120 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2kpwA4 THR 121 H -0.00 0.22 0.12 -0.55 8.28 8.08 2kpwA4 THR 121 HA 0.01 0.12 0.86 -0.75 4.39 4.63 2kpwA4 THR 121 HB 0.01 0.05 -0.01 -0.04 4.32 4.32 2kpwA4 THR 121 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 2kpwA4 THR 122 H 0.01 0.12 0.02 -0.55 8.28 7.88 2kpwA4 THR 122 HA -0.00 0.24 0.70 -0.75 4.39 4.58 2kpwA4 THR 122 HB -0.00 0.05 -0.22 -0.04 4.32 4.10 2kpwA4 THR 122 HG23 0.00 0.01 -0.06 -0.04 1.22 1.12