============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 9 1.040 -10.478 4.042 -13.855 -99.200 -91.000 TRP6 9 1.020 -12.034 3.205 -15.416 -99.200 -91.000 TYR 17 0.840 -13.225 -5.036 -7.074 -99.200 -91.000 PHE 38 1.000 -16.672 17.630 -2.585 -99.200 -91.000 PHE 40 1.000 -14.471 16.051 2.588 -99.200 -91.000 PHE 50 1.000 -6.812 11.911 -2.159 -99.200 -91.000 PHE 52 1.000 -11.206 10.124 -4.962 -99.200 -91.000 TYR 57 0.840 -20.309 6.872 -18.970 -99.200 -91.000 TYR 64 0.840 -25.940 -2.842 -0.679 -99.200 -91.000 PHE 75 1.000 -15.586 3.889 -1.107 -99.200 -91.000 TRP 84 1.040 -26.427 -2.674 -21.126 -99.200 -91.000 TRP6 84 1.020 -26.198 -3.094 -23.438 -99.200 -91.000 TRP 85 1.040 -23.454 3.677 -18.003 -99.200 -91.000 TRP6 85 1.020 -25.680 2.904 -18.028 -99.200 -91.000 TYR 98 0.840 -7.652 13.009 -10.326 -99.200 -91.000 TRP 103 1.040 -0.861 -3.384 -12.135 -99.200 -91.000 TRP6 103 1.020 -0.552 -1.116 -11.557 -99.200 -91.000 TRP 106 1.040 -8.074 -5.095 -16.824 -99.200 -91.000 TRP6 106 1.020 -7.104 -6.519 -18.438 -99.200 -91.000 PHE 125 1.000 -2.662 -28.400 15.534 -99.200 -91.000 TYR 140 0.840 -10.461 -47.943 53.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kmwA5 SER 1 HA -0.01 -0.03 0.18 -0.75 4.49 3.87 2kmwA5 SER 1 HB2 -0.04 -0.03 -0.03 -0.04 3.95 3.81 2kmwA5 SER 1 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 2kmwA5 SER 2 H 0.01 0.29 0.14 -0.55 8.46 8.35 2kmwA5 SER 2 HA 0.04 0.17 0.93 -0.75 4.49 4.87 2kmwA5 SER 2 HB2 0.05 -0.03 0.02 -0.04 3.95 3.94 2kmwA5 SER 2 HB3 0.01 -0.02 -0.27 -0.04 3.93 3.61 2kmwA5 ARG 3 H 0.13 0.62 0.46 -0.55 8.46 9.13 2kmwA5 ARG 3 HA 0.07 0.21 0.95 -0.75 4.34 4.82 2kmwA5 ARG 3 HB2 0.11 0.02 0.05 -0.04 1.90 2.04 2kmwA5 ARG 3 HB3 0.07 -0.08 0.05 -0.04 1.80 1.80 2kmwA5 ARG 3 HG2 0.05 0.05 0.00 -0.04 1.67 1.73 2kmwA5 ARG 3 HG3 0.05 0.01 -0.14 -0.04 1.67 1.55 2kmwA5 ARG 3 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.10 2kmwA5 ARG 3 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.15 2kmwA5 ASN 4 H 0.07 0.16 0.03 -0.55 8.53 8.25 2kmwA5 ASN 4 HA 0.37 0.11 0.67 -0.75 4.76 5.15 2kmwA5 ASN 4 HB2 -0.40 0.03 0.09 -0.04 2.88 2.56 2kmwA5 ASN 4 HB3 -0.14 0.18 -0.00 -0.04 2.79 2.79 2kmwA5 ASN 4 HD21 0.01 0.06 -0.28 -0.04 7.03 6.78 2kmwA5 ASN 4 HD22 0.08 0.01 -0.01 -0.04 7.74 7.77 2kmwA5 PRO 5 HA -0.03 0.07 0.57 -0.51 4.44 4.54 2kmwA5 PRO 5 HB2 -0.24 0.03 -0.12 -0.04 2.28 1.91 2kmwA5 PRO 5 HB3 -0.13 0.09 0.19 -0.04 2.02 2.14 2kmwA5 PRO 5 HG2 -0.59 -0.00 -0.05 -0.04 2.03 1.35 2kmwA5 PRO 5 HG3 -0.21 0.01 0.01 -0.04 2.03 1.80 2kmwA5 PRO 5 HD2 -0.90 0.10 0.02 -0.04 3.68 2.86 2kmwA5 PRO 5 HD3 -0.16 0.07 -0.15 -0.04 3.65 3.37 2kmwA5 GLU 6 H 0.00 0.11 0.16 -0.55 8.60 8.33 2kmwA5 GLU 6 HA 0.13 0.15 0.42 -0.75 4.29 4.23 2kmwA5 GLU 6 HB2 0.07 0.01 0.13 -0.04 2.09 2.27 2kmwA5 GLU 6 HB3 0.06 -0.08 0.15 -0.04 1.99 2.08 2kmwA5 GLU 6 HG2 0.13 -0.06 -0.22 -0.04 2.34 2.14 2kmwA5 GLU 6 HG3 0.12 0.11 -0.09 -0.04 2.34 2.45 2kmwA5 VAL 7 H 0.18 0.70 0.35 -0.55 8.24 8.92 2kmwA5 VAL 7 HA 0.01 0.02 0.90 -0.75 4.13 4.31 2kmwA5 VAL 7 HB 0.21 0.09 0.19 -0.04 2.12 2.56 2kmwA5 VAL 7 HG13 -0.08 -0.04 -0.22 -0.04 0.97 0.59 2kmwA5 VAL 7 HG23 -0.11 0.04 -0.11 -0.04 0.95 0.72 2kmwA5 LEU 8 H 0.06 0.59 0.23 -0.55 8.37 8.70 2kmwA5 LEU 8 HA 0.16 0.48 0.89 -0.75 4.35 5.13 2kmwA5 LEU 8 HB2 -0.05 0.03 0.23 -0.04 1.64 1.82 2kmwA5 LEU 8 HB3 -0.05 -0.13 -0.10 -0.04 1.64 1.31 2kmwA5 LEU 8 HG 0.04 0.05 -0.15 -0.04 1.64 1.54 2kmwA5 LEU 8 HD13 -0.26 -0.03 -0.05 -0.04 0.93 0.55 2kmwA5 LEU 8 HD23 0.21 0.04 -0.33 -0.04 0.89 0.76 2kmwA5 TRP 9 H 0.21 0.68 0.51 -0.55 7.97 8.82 2kmwA5 TRP 9 HA 0.09 0.34 1.21 -0.75 4.62 5.51 2kmwA5 TRP 9 HB2 0.11 0.02 0.04 -0.04 3.23 3.36 2kmwA5 TRP 9 HB3 0.08 -0.01 -0.04 -0.04 3.23 3.22 2kmwA5 TRP 9 HD1 0.06 0.19 0.12 -0.04 7.22 7.55 2kmwA5 TRP 9 HE1 0.05 0.01 -0.20 -0.04 10.20 10.01 2kmwA5 TRP 9 HE3 0.13 0.04 -0.26 -0.04 7.59 7.46 2kmwA5 TRP 9 HZ2 0.08 0.04 -0.04 -0.04 7.44 7.47 2kmwA5 TRP 9 HZ3 0.15 0.22 -0.06 -0.04 7.13 7.40 2kmwA5 TRP 9 HH2 0.13 0.04 0.02 -0.04 7.19 7.34 2kmwA5 ALA 10 H 0.33 0.62 0.38 -0.55 8.40 9.18 2kmwA5 ALA 10 HA -0.13 0.11 0.72 -0.75 4.34 4.28 2kmwA5 ALA 10 HB3 0.02 0.02 -0.12 -0.04 1.41 1.30 2kmwA5 GLN 11 H 0.04 0.16 0.15 -0.55 8.47 8.27 2kmwA5 GLN 11 HA 0.21 0.10 0.92 -0.75 4.36 4.84 2kmwA5 GLN 11 HB2 0.11 -0.07 0.21 -0.04 2.15 2.36 2kmwA5 GLN 11 HB3 0.16 0.19 0.06 -0.04 2.02 2.38 2kmwA5 GLN 11 HG2 0.53 -0.23 -0.14 -0.04 2.40 2.53 2kmwA5 GLN 11 HG3 0.43 0.39 0.08 -0.04 2.39 3.25 2kmwA5 GLN 11 HE21 0.53 0.06 -0.63 -0.04 6.97 6.89 2kmwA5 GLN 11 HE22 0.30 0.05 -0.40 -0.04 7.69 7.60 2kmwA5 ARG 12 H 0.11 0.51 0.39 -0.55 8.46 8.92 2kmwA5 ARG 12 HA -0.12 0.20 0.91 -0.75 4.34 4.57 2kmwA5 ARG 12 HB2 -0.14 0.02 -0.04 -0.04 1.90 1.70 2kmwA5 ARG 12 HB3 0.12 -0.17 0.05 -0.04 1.80 1.75 2kmwA5 ARG 12 HG2 0.03 0.01 -0.00 -0.04 1.67 1.66 2kmwA5 ARG 12 HG3 -0.05 -0.29 0.17 -0.04 1.67 1.46 2kmwA5 ARG 12 HD2 -0.25 0.08 0.08 -0.04 3.22 3.08 2kmwA5 ARG 12 HD3 -0.75 0.04 -0.06 -0.04 3.22 2.42 2kmwA5 SER 13 H -0.03 0.11 0.15 -0.55 8.46 8.15 2kmwA5 SER 13 HA -0.01 0.18 0.32 -0.75 4.49 4.22 2kmwA5 SER 13 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 2kmwA5 SER 13 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 2kmwA5 ASP 14 H 0.05 -0.01 -0.09 -0.55 8.40 7.80 2kmwA5 ASP 14 HA 0.04 0.23 0.89 -0.75 4.63 5.04 2kmwA5 ASP 14 HB2 0.02 -0.03 0.00 -0.04 2.71 2.66 2kmwA5 ASP 14 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 2kmwA5 LYS 15 H 0.11 0.12 -0.14 -0.55 8.42 7.96 2kmwA5 LYS 15 HA 0.11 0.08 0.73 -0.75 4.32 4.49 2kmwA5 LYS 15 HB2 0.12 0.19 -0.01 -0.04 1.87 2.12 2kmwA5 LYS 15 HB3 0.08 0.04 -0.24 -0.04 1.79 1.62 2kmwA5 LYS 15 HG2 0.18 -0.19 -0.18 -0.04 1.46 1.23 2kmwA5 LYS 15 HG3 0.44 0.01 -0.31 -0.04 1.46 1.57 2kmwA5 LYS 15 HD2 0.16 -0.02 -0.14 -0.04 1.69 1.65 2kmwA5 LYS 15 HD3 -0.03 0.04 -0.18 -0.04 1.68 1.47 2kmwA5 LYS 15 HE2 0.02 0.05 -0.20 -0.04 2.99 2.82 2kmwA5 LYS 15 HE3 0.04 -0.05 -0.15 -0.04 2.99 2.79 2kmwA5 VAL 16 H 0.17 0.83 0.33 -0.55 8.24 9.02 2kmwA5 VAL 16 HA 0.29 0.18 1.09 -0.75 4.13 4.94 2kmwA5 VAL 16 HB 0.19 -0.05 0.06 -0.04 2.12 2.28 2kmwA5 VAL 16 HG13 0.31 0.01 -0.15 -0.04 0.97 1.09 2kmwA5 VAL 16 HG23 0.17 0.01 -0.16 -0.04 0.95 0.93 2kmwA5 TYR 17 H 0.41 0.76 0.35 -0.55 8.29 9.25 2kmwA5 TYR 17 HA 0.12 0.23 1.06 -0.75 4.56 5.21 2kmwA5 TYR 17 HB2 0.08 -0.02 0.10 -0.04 3.06 3.17 2kmwA5 TYR 17 HB3 0.06 -0.02 -0.07 -0.04 2.98 2.91 2kmwA5 TYR 17 HD2 0.05 -0.10 -0.38 -0.04 7.15 6.68 2kmwA5 TYR 17 HE2 0.02 -0.03 -0.13 -0.04 6.85 6.66 2kmwA5 LEU 18 H 0.18 0.74 0.33 -0.55 8.37 9.07 2kmwA5 LEU 18 HA 0.21 0.24 1.12 -0.75 4.35 5.16 2kmwA5 LEU 18 HB2 0.20 -0.00 -0.05 -0.04 1.64 1.74 2kmwA5 LEU 18 HB3 0.22 -0.10 0.19 -0.04 1.64 1.91 2kmwA5 LEU 18 HG 0.13 0.04 -0.10 -0.04 1.64 1.67 2kmwA5 LEU 18 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.86 2kmwA5 LEU 18 HD23 0.00 -0.00 -0.27 -0.04 0.89 0.57 2kmwA5 THR 19 H 0.10 0.96 0.29 -0.55 8.28 9.08 2kmwA5 THR 19 HA 0.04 0.24 0.97 -0.75 4.39 4.89 2kmwA5 THR 19 HB -0.06 -0.05 0.15 -0.04 4.32 4.33 2kmwA5 THR 19 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.91 2kmwA5 VAL 20 H 0.03 0.65 0.16 -0.55 8.24 8.53 2kmwA5 VAL 20 HA -0.03 0.23 1.07 -0.75 4.13 4.65 2kmwA5 VAL 20 HB -0.08 -0.03 -0.05 -0.04 2.12 1.91 2kmwA5 VAL 20 HG13 0.06 0.04 0.00 -0.04 0.97 1.03 2kmwA5 VAL 20 HG23 -0.12 0.03 -0.33 -0.04 0.95 0.49 2kmwA5 ALA 21 H -0.04 0.68 0.21 -0.55 8.40 8.71 2kmwA5 ALA 21 HA -0.03 0.04 0.55 -0.75 4.34 4.15 2kmwA5 ALA 21 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.50 2kmwA5 LEU 22 H -0.05 0.25 0.23 -0.55 8.37 8.26 2kmwA5 LEU 22 HA -0.13 0.21 0.85 -0.75 4.35 4.52 2kmwA5 LEU 22 HB2 -0.14 -0.00 -0.34 -0.04 1.64 1.12 2kmwA5 LEU 22 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.45 2kmwA5 LEU 22 HG -0.33 0.06 -0.14 -0.04 1.64 1.19 2kmwA5 LEU 22 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2kmwA5 LEU 22 HD23 -0.04 -0.00 -0.45 -0.04 0.89 0.35 2kmwA5 PRO 23 HA -0.01 0.14 0.40 -0.51 4.44 4.46 2kmwA5 PRO 23 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2kmwA5 PRO 23 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 2kmwA5 PRO 23 HG2 -0.03 -0.12 0.09 -0.04 2.03 1.93 2kmwA5 PRO 23 HG3 -0.03 0.10 0.04 -0.04 2.03 2.10 2kmwA5 PRO 23 HD2 -0.09 0.10 0.16 -0.04 3.68 3.80 2kmwA5 PRO 23 HD3 -0.05 0.20 0.03 -0.04 3.65 3.79 2kmwA5 ASP 24 H -0.02 0.12 -0.06 -0.55 8.40 7.90 2kmwA5 ASP 24 HA 0.01 0.28 0.93 -0.75 4.63 5.10 2kmwA5 ASP 24 HB2 0.00 0.13 -0.08 -0.04 2.71 2.72 2kmwA5 ASP 24 HB3 0.01 -0.32 0.19 -0.04 2.70 2.54 2kmwA5 ALA 25 H 0.02 0.27 0.04 -0.55 8.40 8.18 2kmwA5 ALA 25 HA 0.05 0.25 0.88 -0.75 4.34 4.77 2kmwA5 ALA 25 HB3 0.06 0.00 -0.05 -0.04 1.41 1.38 2kmwA5 LYS 26 H 0.07 0.43 0.31 -0.55 8.42 8.68 2kmwA5 LYS 26 HA 0.03 0.06 0.52 -0.75 4.32 4.18 2kmwA5 LYS 26 HB2 0.03 -0.01 0.07 -0.04 1.87 1.92 2kmwA5 LYS 26 HB3 0.03 0.14 -0.07 -0.04 1.79 1.85 2kmwA5 LYS 26 HG2 0.05 0.12 -0.19 -0.04 1.46 1.40 2kmwA5 LYS 26 HG3 0.05 -0.02 -0.18 -0.04 1.46 1.27 2kmwA5 LYS 26 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.54 2kmwA5 LYS 26 HD3 0.04 -0.02 -0.22 -0.04 1.68 1.44 2kmwA5 LYS 26 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 2kmwA5 LYS 26 HE3 0.03 0.03 -0.06 -0.04 2.99 2.94 2kmwA5 ASP 27 H 0.02 0.19 0.16 -0.55 8.40 8.22 2kmwA5 ASP 27 HA 0.01 0.07 0.31 -0.75 4.63 4.27 2kmwA5 ASP 27 HB2 0.06 0.11 -0.06 -0.04 2.71 2.77 2kmwA5 ASP 27 HB3 0.05 0.04 0.18 -0.04 2.70 2.93 2kmwA5 ILE 28 H 0.00 -0.01 -0.20 -0.55 8.25 7.49 2kmwA5 ILE 28 HA -0.06 0.15 0.48 -0.75 4.18 3.99 2kmwA5 ILE 28 HB 0.02 -0.01 0.08 -0.04 1.89 1.93 2kmwA5 ILE 28 HG12 0.11 0.02 -0.09 -0.04 1.49 1.48 2kmwA5 ILE 28 HG13 0.05 -0.13 -0.18 -0.04 1.21 0.91 2kmwA5 ILE 28 HG23 0.05 -0.00 -0.27 -0.04 0.93 0.66 2kmwA5 ILE 28 HD13 0.09 0.01 -0.12 -0.04 0.88 0.81 2kmwA5 SER 29 H -0.48 0.83 0.48 -0.55 8.46 8.75 2kmwA5 SER 29 HA -0.27 0.12 0.97 -0.75 4.49 4.56 2kmwA5 SER 29 HB2 -0.37 0.03 0.00 -0.04 3.95 3.57 2kmwA5 SER 29 HB3 -1.76 0.01 0.23 -0.04 3.93 2.38 2kmwA5 VAL 30 H -0.19 0.22 0.06 -0.55 8.24 7.78 2kmwA5 VAL 30 HA -0.35 0.03 0.75 -0.75 4.13 3.80 2kmwA5 VAL 30 HB -0.04 0.04 0.08 -0.04 2.12 2.16 2kmwA5 VAL 30 HG13 -0.41 -0.01 -0.24 -0.04 0.97 0.27 2kmwA5 VAL 30 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 2kmwA5 LYS 31 H -0.38 0.36 0.20 -0.55 8.42 8.04 2kmwA5 LYS 31 HA -0.19 0.18 0.92 -0.75 4.32 4.48 2kmwA5 LYS 31 HB2 -0.59 0.18 0.27 -0.04 1.87 1.68 2kmwA5 LYS 31 HB3 -0.29 -0.05 0.05 -0.04 1.79 1.46 2kmwA5 LYS 31 HG2 -0.14 0.06 -0.03 -0.04 1.46 1.31 2kmwA5 LYS 31 HG3 -0.16 -0.03 -0.25 -0.04 1.46 0.98 2kmwA5 LYS 31 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.50 2kmwA5 LYS 31 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2kmwA5 LYS 31 HE2 0.23 0.02 -0.01 -0.04 2.99 3.19 2kmwA5 LYS 31 HE3 -0.68 0.00 0.05 -0.04 2.99 2.32 2kmwA5 CYS 32 H -0.15 0.30 -0.02 -0.55 8.50 8.08 2kmwA5 CYS 32 HA -0.14 0.04 0.77 -0.75 4.58 4.50 2kmwA5 CYS 32 HB2 -0.12 0.02 -0.08 -0.04 2.97 2.76 2kmwA5 CYS 32 HB3 -0.10 0.06 -0.07 -0.04 2.97 2.82 2kmwA5 GLU 33 H -0.06 0.12 -0.41 -0.55 8.60 7.71 2kmwA5 GLU 33 HA -0.05 0.27 0.90 -0.75 4.29 4.67 2kmwA5 GLU 33 HB2 -0.03 0.49 0.10 -0.04 2.09 2.61 2kmwA5 GLU 33 HB3 -0.03 -0.03 0.10 -0.04 1.99 1.99 2kmwA5 GLU 33 HG2 -0.04 -0.05 -0.10 -0.04 2.34 2.11 2kmwA5 GLU 33 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 2kmwA5 PRO 34 HA -0.06 0.04 0.48 -0.51 4.44 4.38 2kmwA5 PRO 34 HB2 -0.08 0.01 0.23 -0.04 2.28 2.39 2kmwA5 PRO 34 HB3 -0.05 0.17 0.26 -0.04 2.02 2.35 2kmwA5 PRO 34 HG2 -0.05 0.06 0.04 -0.04 2.03 2.04 2kmwA5 PRO 34 HG3 -0.04 0.05 0.11 -0.04 2.03 2.11 2kmwA5 PRO 34 HD2 -0.04 0.12 0.23 -0.04 3.68 3.95 2kmwA5 PRO 34 HD3 -0.04 0.15 0.17 -0.04 3.65 3.89 2kmwA5 GLN 35 H -0.05 -0.20 -1.14 -0.55 8.47 6.54 2kmwA5 GLN 35 HA -0.07 0.46 0.81 -0.75 4.36 4.80 2kmwA5 GLN 35 HB2 -0.02 0.03 0.18 -0.04 2.15 2.29 2kmwA5 GLN 35 HB3 -0.05 0.02 -0.14 -0.04 2.02 1.80 2kmwA5 GLN 35 HG2 -0.03 -0.14 -0.07 -0.04 2.40 2.12 2kmwA5 GLN 35 HG3 -0.01 0.05 -0.15 -0.04 2.39 2.24 2kmwA5 GLN 35 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2kmwA5 GLN 35 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2kmwA5 GLY 36 H -0.04 0.21 -0.05 -0.55 8.43 8.01 2kmwA5 GLY 36 HA2 -0.01 0.28 0.61 -0.51 4.01 4.38 2kmwA5 GLY 36 HA3 0.00 0.07 1.20 -0.51 4.01 4.78 2kmwA5 LEU 37 H -0.03 0.45 0.40 -0.55 8.37 8.65 2kmwA5 LEU 37 HA 0.05 0.08 0.04 -0.75 4.35 3.76 2kmwA5 LEU 37 HB2 -0.08 -0.55 0.04 -0.04 1.64 1.01 2kmwA5 LEU 37 HB3 -0.18 0.74 -0.02 -0.04 1.64 2.14 2kmwA5 LEU 37 HG -0.01 0.15 0.19 -0.04 1.64 1.93 2kmwA5 LEU 37 HD13 -0.10 0.00 -0.20 -0.04 0.93 0.59 2kmwA5 LEU 37 HD23 0.11 -0.02 0.07 -0.04 0.89 1.00 2kmwA5 PHE 38 H -0.17 0.20 0.26 -0.55 8.34 8.08 2kmwA5 PHE 38 HA -0.24 0.16 1.13 -0.75 4.62 4.92 2kmwA5 PHE 38 HB2 -0.14 0.02 -0.17 -0.04 3.15 2.82 2kmwA5 PHE 38 HB3 -0.08 -0.07 -0.06 -0.04 3.06 2.81 2kmwA5 PHE 38 HD2 -0.03 -0.02 -0.12 -0.04 7.28 7.06 2kmwA5 PHE 38 HE2 -0.21 0.01 -0.03 -0.04 7.38 7.11 2kmwA5 PHE 38 HZ -0.12 0.01 -0.01 -0.04 7.32 7.15 2kmwA5 SER 39 H -0.61 0.73 0.40 -0.55 8.46 8.44 2kmwA5 SER 39 HA -0.40 0.07 1.16 -0.75 4.49 4.56 2kmwA5 SER 39 HB2 -0.65 -0.01 -0.05 -0.04 3.95 3.20 2kmwA5 SER 39 HB3 -1.54 -0.00 0.12 -0.04 3.93 2.47 2kmwA5 PHE 40 H -0.49 0.70 0.37 -0.55 8.34 8.36 2kmwA5 PHE 40 HA -0.27 0.20 1.29 -0.75 4.62 5.09 2kmwA5 PHE 40 HB2 -0.03 0.09 0.08 -0.04 3.15 3.25 2kmwA5 PHE 40 HB3 0.04 -0.07 -0.07 -0.04 3.06 2.92 2kmwA5 PHE 40 HD2 -0.08 -0.00 -0.05 -0.04 7.28 7.10 2kmwA5 PHE 40 HE2 -0.12 -0.01 0.01 -0.04 7.38 7.21 2kmwA5 PHE 40 HZ -0.04 -0.03 0.00 -0.04 7.32 7.21 2kmwA5 SER 41 H -0.01 0.83 0.39 -0.55 8.46 9.11 2kmwA5 SER 41 HA 0.05 0.21 0.75 -0.75 4.49 4.74 2kmwA5 SER 41 HB2 0.17 -0.05 -0.16 -0.04 3.95 3.87 2kmwA5 SER 41 HB3 0.57 -0.01 -0.08 -0.04 3.93 4.37 2kmwA5 ALA 42 H 0.11 0.66 0.28 -0.55 8.40 8.91 2kmwA5 ALA 42 HA 0.14 0.12 1.12 -0.75 4.34 4.96 2kmwA5 ALA 42 HB3 0.08 0.02 0.01 -0.04 1.41 1.47 2kmwA5 LEU 43 H 0.10 0.78 0.33 -0.55 8.37 9.03 2kmwA5 LEU 43 HA 0.06 0.29 1.01 -0.75 4.35 4.95 2kmwA5 LEU 43 HB2 0.05 -0.08 0.18 -0.04 1.64 1.76 2kmwA5 LEU 43 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 2kmwA5 LEU 43 HG 0.16 0.02 -0.30 -0.04 1.64 1.48 2kmwA5 LEU 43 HD13 0.03 -0.00 -0.19 -0.04 0.93 0.73 2kmwA5 LEU 43 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 2kmwA5 GLY 44 H 0.03 0.50 0.14 -0.55 8.43 8.56 2kmwA5 GLY 44 HA2 0.03 0.13 0.29 -0.51 4.01 3.95 2kmwA5 GLY 44 HA3 0.02 0.09 0.23 -0.51 4.01 3.85 2kmwA5 ALA 45 H 0.01 0.14 0.04 -0.55 8.40 8.04 2kmwA5 ALA 45 HA 0.01 0.18 0.50 -0.75 4.34 4.28 2kmwA5 ALA 45 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2kmwA5 GLN 46 H 0.02 -0.01 -0.75 -0.55 8.47 7.18 2kmwA5 GLN 46 HA 0.01 0.24 0.86 -0.75 4.36 4.72 2kmwA5 GLN 46 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 2kmwA5 GLN 46 HB3 0.02 0.05 -0.00 -0.04 2.02 2.04 2kmwA5 GLN 46 HG2 0.00 -0.14 -0.26 -0.04 2.40 1.96 2kmwA5 GLN 46 HG3 -0.00 0.00 -0.07 -0.04 2.39 2.28 2kmwA5 GLN 46 HE21 0.00 0.13 -0.32 -0.04 6.97 6.75 2kmwA5 GLN 46 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2kmwA5 GLY 47 H 0.03 0.16 -0.05 -0.55 8.43 8.02 2kmwA5 GLY 47 HA2 0.03 0.02 0.35 -0.51 4.01 3.89 2kmwA5 GLY 47 HA3 0.02 0.08 0.60 -0.51 4.01 4.20 2kmwA5 GLU 48 H 0.04 0.13 -0.05 -0.55 8.60 8.18 2kmwA5 GLU 48 HA 0.04 0.25 0.87 -0.75 4.29 4.69 2kmwA5 GLU 48 HB2 0.03 0.11 -0.19 -0.04 2.09 2.00 2kmwA5 GLU 48 HB3 0.05 -0.11 -0.07 -0.04 1.99 1.82 2kmwA5 GLU 48 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.27 2kmwA5 GLU 48 HG3 0.07 0.20 0.03 -0.04 2.34 2.61 2kmwA5 ARG 49 H 0.06 0.24 0.22 -0.55 8.46 8.43 2kmwA5 ARG 49 HA 0.12 0.08 1.04 -0.75 4.34 4.82 2kmwA5 ARG 49 HB2 0.05 0.15 0.21 -0.04 1.90 2.27 2kmwA5 ARG 49 HB3 0.07 0.05 0.05 -0.04 1.80 1.93 2kmwA5 ARG 49 HG2 0.03 0.02 0.01 -0.04 1.67 1.70 2kmwA5 ARG 49 HG3 0.07 -0.02 0.00 -0.04 1.67 1.68 2kmwA5 ARG 49 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2kmwA5 ARG 49 HD3 0.05 -0.11 -0.25 -0.04 3.22 2.86 2kmwA5 PHE 50 H 0.21 0.76 0.43 -0.55 8.34 9.19 2kmwA5 PHE 50 HA 0.05 0.20 1.08 -0.75 4.62 5.20 2kmwA5 PHE 50 HB2 0.05 -0.03 -0.16 -0.04 3.15 2.98 2kmwA5 PHE 50 HB3 0.07 -0.03 -0.10 -0.04 3.06 2.96 2kmwA5 PHE 50 HD2 0.06 0.14 -0.07 -0.04 7.28 7.37 2kmwA5 PHE 50 HE2 0.08 -0.01 -0.14 -0.04 7.38 7.28 2kmwA5 PHE 50 HZ -0.05 -0.02 -0.18 -0.04 7.32 7.02 2kmwA5 GLU 51 H -0.10 0.60 0.33 -0.55 8.60 8.88 2kmwA5 GLU 51 HA -0.62 0.19 0.63 -0.75 4.29 3.74 2kmwA5 GLU 51 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 2kmwA5 GLU 51 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 2kmwA5 GLU 51 HG2 -0.06 0.01 -0.16 -0.04 2.34 2.09 2kmwA5 GLU 51 HG3 -0.05 -0.05 -0.15 -0.04 2.34 2.05 2kmwA5 PHE 52 H -0.48 0.67 0.33 -0.55 8.34 8.31 2kmwA5 PHE 52 HA -0.17 0.14 0.72 -0.75 4.62 4.54 2kmwA5 PHE 52 HB2 -0.03 0.01 -0.01 -0.04 3.15 3.08 2kmwA5 PHE 52 HB3 -0.21 0.10 -0.10 -0.04 3.06 2.81 2kmwA5 PHE 52 HD2 -0.25 0.00 -0.22 -0.04 7.28 6.78 2kmwA5 PHE 52 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 2kmwA5 PHE 52 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.08 2kmwA5 SER 53 H 0.15 0.22 0.10 -0.55 8.46 8.38 2kmwA5 SER 53 HA 0.03 0.18 0.96 -0.75 4.49 4.91 2kmwA5 SER 53 HB2 0.08 0.01 -0.13 -0.04 3.95 3.86 2kmwA5 SER 53 HB3 0.07 0.02 -0.06 -0.04 3.93 3.92 2kmwA5 LEU 54 H 0.02 0.64 0.26 -0.55 8.37 8.74 2kmwA5 LEU 54 HA 0.11 0.13 0.91 -0.75 4.35 4.75 2kmwA5 LEU 54 HB2 0.04 0.02 0.18 -0.04 1.64 1.85 2kmwA5 LEU 54 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 2kmwA5 LEU 54 HG 0.50 0.01 -0.19 -0.04 1.64 1.93 2kmwA5 LEU 54 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.98 2kmwA5 LEU 54 HD23 0.19 0.02 -0.13 -0.04 0.89 0.93 2kmwA5 GLU 55 H 0.04 0.21 0.09 -0.55 8.60 8.40 2kmwA5 GLU 55 HA 0.02 0.14 0.82 -0.75 4.29 4.53 2kmwA5 GLU 55 HB2 0.02 -0.22 0.23 -0.04 2.09 2.08 2kmwA5 GLU 55 HB3 0.03 0.11 0.06 -0.04 1.99 2.15 2kmwA5 GLU 55 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 2kmwA5 GLU 55 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 2kmwA5 LEU 56 H 0.01 0.47 -0.08 -0.55 8.37 8.23 2kmwA5 LEU 56 HA 0.04 0.53 0.90 -0.75 4.35 5.07 2kmwA5 LEU 56 HB2 -0.04 -0.11 -0.25 -0.04 1.64 1.19 2kmwA5 LEU 56 HB3 -0.06 0.02 -0.12 -0.04 1.64 1.43 2kmwA5 LEU 56 HG -0.01 0.07 -0.38 -0.04 1.64 1.28 2kmwA5 LEU 56 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.77 2kmwA5 LEU 56 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.58 2kmwA5 TYR 57 H 0.32 0.49 0.07 -0.55 8.29 8.62 2kmwA5 TYR 57 HA 0.03 0.13 0.49 -0.75 4.56 4.45 2kmwA5 TYR 57 HB2 0.11 0.02 0.07 -0.04 3.06 3.22 2kmwA5 TYR 57 HB3 0.06 -0.07 -0.07 -0.04 2.98 2.86 2kmwA5 TYR 57 HD2 0.16 0.02 -0.35 -0.04 7.15 6.94 2kmwA5 TYR 57 HE2 0.17 -0.12 -0.52 -0.04 6.85 6.34 2kmwA5 GLY 58 H -0.29 -0.01 -0.33 -0.55 8.43 7.25 2kmwA5 GLY 58 HA2 -1.24 0.16 0.78 -0.51 4.01 3.21 2kmwA5 GLY 58 HA3 -1.16 0.03 0.24 -0.51 4.01 2.61 2kmwA5 LYS 59 H -1.46 0.08 0.16 -0.55 8.42 6.65 2kmwA5 LYS 59 HA -0.33 0.35 0.87 -0.75 4.32 4.45 2kmwA5 LYS 59 HB2 -0.55 -0.16 0.25 -0.04 1.87 1.37 2kmwA5 LYS 59 HB3 -0.26 0.03 0.07 -0.04 1.79 1.59 2kmwA5 LYS 59 HG2 -0.30 0.11 0.01 -0.04 1.46 1.24 2kmwA5 LYS 59 HG3 -0.74 -0.03 0.05 -0.04 1.46 0.70 2kmwA5 LYS 59 HD2 -0.13 0.03 0.01 -0.04 1.69 1.55 2kmwA5 LYS 59 HD3 -0.22 -0.06 0.02 -0.04 1.68 1.38 2kmwA5 LYS 59 HE2 -0.13 -0.01 0.01 -0.04 2.99 2.81 2kmwA5 LYS 59 HE3 -0.10 0.04 0.01 -0.04 2.99 2.90 2kmwA5 ILE 60 H -0.17 0.49 0.36 -0.55 8.25 8.39 2kmwA5 ILE 60 HA -0.08 0.11 0.91 -0.75 4.18 4.37 2kmwA5 ILE 60 HB -0.05 -0.09 -0.06 -0.04 1.89 1.64 2kmwA5 ILE 60 HG12 -0.13 0.31 -0.18 -0.04 1.49 1.45 2kmwA5 ILE 60 HG13 -0.06 -0.01 -0.16 -0.04 1.21 0.94 2kmwA5 ILE 60 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 2kmwA5 ILE 60 HD13 -0.12 -0.03 -0.43 -0.04 0.88 0.27 2kmwA5 MET 61 H 0.01 0.69 0.20 -0.55 8.47 8.82 2kmwA5 MET 61 HA 0.01 0.12 0.93 -0.75 4.52 4.84 2kmwA5 MET 61 HB2 0.06 0.07 -0.29 -0.04 2.15 1.95 2kmwA5 MET 61 HB3 0.12 -0.13 0.04 -0.04 2.03 2.02 2kmwA5 MET 61 HG2 0.00 -0.08 -0.42 -0.04 2.63 2.09 2kmwA5 MET 61 HG3 0.04 0.11 -0.23 -0.04 2.56 2.44 2kmwA5 MET 61 HE3 0.12 -0.02 -0.00 -0.04 2.10 2.16 2kmwA5 THR 62 H 0.00 0.26 -0.07 -0.55 8.28 7.93 2kmwA5 THR 62 HA 0.04 0.12 0.24 -0.75 4.39 4.03 2kmwA5 THR 62 HB -0.01 0.06 -0.00 -0.04 4.32 4.33 2kmwA5 THR 62 HG23 -0.03 0.04 -0.33 -0.04 1.22 0.86 2kmwA5 GLU 63 H 0.04 -0.06 -0.56 -0.55 8.60 7.47 2kmwA5 GLU 63 HA -0.07 0.09 0.39 -0.75 4.29 3.94 2kmwA5 GLU 63 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.07 2kmwA5 GLU 63 HB3 0.09 -0.05 0.06 -0.04 1.99 2.05 2kmwA5 GLU 63 HG2 -0.14 -0.01 -0.02 -0.04 2.34 2.12 2kmwA5 GLU 63 HG3 -0.59 0.03 -0.20 -0.04 2.34 1.54 2kmwA5 TYR 64 H 0.21 0.09 -0.09 -0.55 8.29 7.96 2kmwA5 TYR 64 HA -0.01 0.13 0.72 -0.75 4.56 4.65 2kmwA5 TYR 64 HB2 0.01 -0.04 0.18 -0.04 3.06 3.16 2kmwA5 TYR 64 HB3 -0.01 0.02 -0.01 -0.04 2.98 2.94 2kmwA5 TYR 64 HD2 -0.01 -0.02 0.00 -0.04 7.15 7.08 2kmwA5 TYR 64 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 2kmwA5 ARG 65 H 0.00 0.26 0.24 -0.55 8.46 8.41 2kmwA5 ARG 65 HA 0.02 0.39 0.89 -0.75 4.34 4.88 2kmwA5 ARG 65 HB2 0.26 -0.08 -0.02 -0.04 1.90 2.01 2kmwA5 ARG 65 HB3 0.20 0.09 -0.30 -0.04 1.80 1.75 2kmwA5 ARG 65 HG2 0.01 0.12 -0.03 -0.04 1.67 1.72 2kmwA5 ARG 65 HG3 -0.01 -0.07 -0.07 -0.04 1.67 1.48 2kmwA5 ARG 65 HD2 0.27 -0.10 -0.07 -0.04 3.22 3.28 2kmwA5 ARG 65 HD3 0.09 0.21 -0.05 -0.04 3.22 3.43 2kmwA5 LYS 66 H -0.51 0.45 0.28 -0.55 8.42 8.08 2kmwA5 LYS 66 HA -0.35 0.07 0.50 -0.75 4.32 3.80 2kmwA5 LYS 66 HB2 -0.16 -0.04 -0.11 -0.04 1.87 1.52 2kmwA5 LYS 66 HB3 -0.18 -0.01 -0.06 -0.04 1.79 1.50 2kmwA5 LYS 66 HG2 -0.11 0.28 0.25 -0.04 1.46 1.84 2kmwA5 LYS 66 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.30 2kmwA5 LYS 66 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 2kmwA5 LYS 66 HD3 -0.16 -0.08 0.17 -0.04 1.68 1.58 2kmwA5 LYS 66 HE2 -0.07 -0.01 0.07 -0.04 2.99 2.94 2kmwA5 LYS 66 HE3 -0.08 0.06 0.11 -0.04 2.99 3.04 2kmwA5 ASN 67 H -0.34 0.21 0.15 -0.55 8.53 8.01 2kmwA5 ASN 67 HA -0.24 0.45 1.24 -0.75 4.76 5.46 2kmwA5 ASN 67 HB2 0.11 0.01 -0.21 -0.04 2.88 2.75 2kmwA5 ASN 67 HB3 -0.22 -0.05 -0.10 -0.04 2.79 2.38 2kmwA5 ASN 67 HD21 -0.08 -0.03 0.00 -0.04 7.03 6.88 2kmwA5 ASN 67 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2kmwA5 VAL 68 H -0.07 0.77 0.34 -0.55 8.24 8.73 2kmwA5 VAL 68 HA -0.04 0.17 0.96 -0.75 4.13 4.47 2kmwA5 VAL 68 HB -0.06 0.03 -0.00 -0.04 2.12 2.05 2kmwA5 VAL 68 HG13 -0.04 0.00 0.12 -0.04 0.97 1.01 2kmwA5 VAL 68 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2kmwA5 GLY 69 H -0.01 0.22 0.06 -0.55 8.43 8.15 2kmwA5 GLY 69 HA2 0.01 0.46 1.11 -0.51 4.01 5.08 2kmwA5 GLY 69 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 2kmwA5 LEU 70 H -0.00 0.32 0.13 -0.55 8.37 8.28 2kmwA5 LEU 70 HA -0.00 0.20 0.78 -0.75 4.35 4.58 2kmwA5 LEU 70 HB2 -0.01 0.01 0.07 -0.04 1.64 1.68 2kmwA5 LEU 70 HB3 -0.01 -0.18 0.21 -0.04 1.64 1.62 2kmwA5 LEU 70 HG -0.00 -0.00 0.01 -0.04 1.64 1.60 2kmwA5 LEU 70 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 2kmwA5 LEU 70 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2kmwA5 ARG 71 H -0.01 0.10 0.19 -0.55 8.46 8.19 2kmwA5 ARG 71 HA -0.00 0.28 0.88 -0.75 4.34 4.74 2kmwA5 ARG 71 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.89 2kmwA5 ARG 71 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 2kmwA5 ARG 71 HG2 0.00 -0.04 -0.14 -0.04 1.67 1.46 2kmwA5 ARG 71 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 2kmwA5 ARG 71 HD2 0.00 0.13 0.09 -0.04 3.22 3.40 2kmwA5 ARG 71 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2kmwA5 ASN 72 H -0.00 0.08 0.02 -0.55 8.53 8.08 2kmwA5 ASN 72 HA -0.01 0.18 0.60 -0.75 4.76 4.78 2kmwA5 ASN 72 HB2 -0.02 -0.10 -0.35 -0.04 2.88 2.36 2kmwA5 ASN 72 HB3 -0.02 0.00 -0.23 -0.04 2.79 2.51 2kmwA5 ASN 72 HD21 -0.02 0.57 0.52 -0.04 7.03 8.06 2kmwA5 ASN 72 HD22 -0.02 -0.11 0.05 -0.04 7.74 7.62 2kmwA5 ILE 73 H 0.01 0.54 0.22 -0.55 8.25 8.47 2kmwA5 ILE 73 HA 0.04 0.13 0.76 -0.75 4.18 4.36 2kmwA5 ILE 73 HB 0.08 -0.02 0.16 -0.04 1.89 2.07 2kmwA5 ILE 73 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 2kmwA5 ILE 73 HG13 0.08 -0.02 -0.10 -0.04 1.21 1.13 2kmwA5 ILE 73 HG23 0.16 -0.01 -0.24 -0.04 0.93 0.79 2kmwA5 ILE 73 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.71 2kmwA5 ILE 74 H 0.02 0.74 0.32 -0.55 8.25 8.78 2kmwA5 ILE 74 HA 0.07 0.43 1.18 -0.75 4.18 5.10 2kmwA5 ILE 74 HB -0.02 -0.01 0.26 -0.04 1.89 2.08 2kmwA5 ILE 74 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 2kmwA5 ILE 74 HG13 0.00 0.02 -0.11 -0.04 1.21 1.08 2kmwA5 ILE 74 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2kmwA5 ILE 74 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2kmwA5 PHE 75 H 0.19 0.79 0.41 -0.55 8.34 9.18 2kmwA5 PHE 75 HA -0.01 0.24 1.10 -0.75 4.62 5.20 2kmwA5 PHE 75 HB2 0.07 -0.03 -0.12 -0.04 3.15 3.04 2kmwA5 PHE 75 HB3 0.08 -0.04 0.04 -0.04 3.06 3.10 2kmwA5 PHE 75 HD2 0.04 -0.03 -0.38 -0.04 7.28 6.88 2kmwA5 PHE 75 HE2 -0.00 0.04 -0.14 -0.04 7.38 7.24 2kmwA5 PHE 75 HZ -0.02 0.06 -0.13 -0.04 7.32 7.19 2kmwA5 SER 76 H -0.31 0.74 0.36 -0.55 8.46 8.71 2kmwA5 SER 76 HA 0.00 0.33 1.18 -0.75 4.49 5.25 2kmwA5 SER 76 HB2 -0.18 -0.00 -0.02 -0.04 3.95 3.70 2kmwA5 SER 76 HB3 -0.34 -0.03 -0.00 -0.04 3.93 3.52 2kmwA5 ILE 77 H 0.16 0.55 0.29 -0.55 8.25 8.70 2kmwA5 ILE 77 HA 0.19 0.34 1.09 -0.75 4.18 5.04 2kmwA5 ILE 77 HB 0.14 -0.08 -0.01 -0.04 1.89 1.90 2kmwA5 ILE 77 HG12 0.06 -0.01 -0.16 -0.04 1.49 1.34 2kmwA5 ILE 77 HG13 0.58 -0.00 -0.42 -0.04 1.21 1.33 2kmwA5 ILE 77 HG23 0.12 0.07 -0.08 -0.04 0.93 0.99 2kmwA5 ILE 77 HD13 0.20 0.01 -0.17 -0.04 0.88 0.88 2kmwA5 GLN 78 H 0.13 0.58 0.29 -0.55 8.47 8.92 2kmwA5 GLN 78 HA 0.06 0.08 0.72 -0.75 4.36 4.46 2kmwA5 GLN 78 HB2 0.06 -0.03 0.14 -0.04 2.15 2.29 2kmwA5 GLN 78 HB3 0.12 -0.01 0.21 -0.04 2.02 2.30 2kmwA5 GLN 78 HG2 0.02 0.13 -0.09 -0.04 2.40 2.41 2kmwA5 GLN 78 HG3 -0.03 0.07 0.14 -0.04 2.39 2.52 2kmwA5 GLN 78 HE21 -0.31 0.01 0.02 -0.04 6.97 6.64 2kmwA5 GLN 78 HE22 -0.68 -0.03 0.01 -0.04 7.69 6.95 2kmwA5 LYS 79 H 0.05 0.56 0.30 -0.55 8.42 8.77 2kmwA5 LYS 79 HA 0.01 0.00 0.96 -0.75 4.32 4.53 2kmwA5 LYS 79 HB2 0.07 -0.01 -0.29 -0.04 1.87 1.60 2kmwA5 LYS 79 HB3 0.04 0.22 -0.20 -0.04 1.79 1.81 2kmwA5 LYS 79 HG2 0.07 0.01 -0.19 -0.04 1.46 1.30 2kmwA5 LYS 79 HG3 0.10 -0.14 -0.26 -0.04 1.46 1.12 2kmwA5 LYS 79 HD2 0.16 -0.02 -0.39 -0.04 1.69 1.40 2kmwA5 LYS 79 HD3 0.12 -0.02 -0.32 -0.04 1.68 1.42 2kmwA5 LYS 79 HE2 0.15 0.03 0.07 -0.04 2.99 3.20 2kmwA5 LYS 79 HE3 0.14 -0.07 -0.08 -0.04 2.99 2.94 2kmwA5 GLU 80 H -0.06 0.33 0.08 -0.55 8.60 8.40 2kmwA5 GLU 80 HA -0.00 0.06 0.45 -0.75 4.29 4.04 2kmwA5 GLU 80 HB2 -0.09 0.01 -0.36 -0.04 2.09 1.60 2kmwA5 GLU 80 HB3 -0.14 -0.08 0.04 -0.04 1.99 1.77 2kmwA5 GLU 80 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 2kmwA5 GLU 80 HG3 -0.06 0.01 -0.05 -0.04 2.34 2.19 2kmwA5 GLU 81 H -0.12 0.25 0.13 -0.55 8.60 8.32 2kmwA5 GLU 81 HA 0.14 0.23 0.81 -0.75 4.29 4.72 2kmwA5 GLU 81 HB2 0.22 0.07 0.07 -0.04 2.09 2.41 2kmwA5 GLU 81 HB3 0.25 -0.02 0.14 -0.04 1.99 2.32 2kmwA5 GLU 81 HG2 0.71 0.07 0.05 -0.04 2.34 3.13 2kmwA5 GLU 81 HG3 0.72 -0.20 -0.09 -0.04 2.34 2.72 2kmwA5 ARG 82 H 0.19 0.01 0.15 -0.55 8.46 8.25 2kmwA5 ARG 82 HA 0.19 0.27 0.80 -0.75 4.34 4.84 2kmwA5 ARG 82 HB2 0.08 0.34 -0.13 -0.04 1.90 2.15 2kmwA5 ARG 82 HB3 0.10 -0.05 -0.29 -0.04 1.80 1.51 2kmwA5 ARG 82 HG2 0.05 -0.08 0.14 -0.04 1.67 1.74 2kmwA5 ARG 82 HG3 0.07 -0.00 -0.23 -0.04 1.67 1.47 2kmwA5 ARG 82 HD2 0.09 -0.32 0.17 -0.04 3.22 3.13 2kmwA5 ARG 82 HD3 0.04 0.30 0.08 -0.04 3.22 3.59 2kmwA5 SER 83 H 0.16 -0.16 0.15 -0.55 8.46 8.06 2kmwA5 SER 83 HA -0.05 0.23 0.48 -0.75 4.49 4.39 2kmwA5 SER 83 HB2 -0.08 0.03 0.11 -0.04 3.95 3.98 2kmwA5 SER 83 HB3 -0.21 -0.08 0.12 -0.04 3.93 3.71 2kmwA5 TRP 84 H 0.31 -0.08 -0.08 -0.55 7.97 7.57 2kmwA5 TRP 84 HA -0.06 0.16 0.46 -0.75 4.62 4.43 2kmwA5 TRP 84 HB2 -0.17 -0.07 0.06 -0.04 3.23 3.00 2kmwA5 TRP 84 HB3 -0.49 0.04 -0.04 -0.04 3.23 2.70 2kmwA5 TRP 84 HD1 0.09 -0.06 0.04 -0.04 7.22 7.24 2kmwA5 TRP 84 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 2kmwA5 TRP 84 HE3 -0.15 0.01 0.01 -0.04 7.59 7.42 2kmwA5 TRP 84 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.37 2kmwA5 TRP 84 HZ3 -0.06 0.01 -0.01 -0.04 7.13 7.03 2kmwA5 TRP 84 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.11 2kmwA5 TRP 85 H 0.64 -0.02 -0.25 -0.55 7.97 7.80 2kmwA5 TRP 85 HA 0.17 -0.01 0.44 -0.75 4.62 4.47 2kmwA5 TRP 85 HB2 0.03 0.09 0.10 -0.04 3.23 3.41 2kmwA5 TRP 85 HB3 -0.05 0.18 0.03 -0.04 3.23 3.36 2kmwA5 TRP 85 HD1 -1.25 0.00 -0.18 -0.04 7.22 5.75 2kmwA5 TRP 85 HE1 -0.40 0.16 -0.10 -0.04 10.20 9.82 2kmwA5 TRP 85 HE3 0.13 -0.08 -0.06 -0.04 7.59 7.55 2kmwA5 TRP 85 HZ2 -0.07 0.08 0.02 -0.04 7.44 7.42 2kmwA5 TRP 85 HZ3 0.05 -0.02 0.02 -0.04 7.13 7.14 2kmwA5 TRP 85 HH2 -0.07 0.03 0.01 -0.04 7.19 7.13 2kmwA5 THR 86 H 0.23 0.26 0.28 -0.55 8.28 8.50 2kmwA5 THR 86 HA 0.22 0.19 0.52 -0.75 4.39 4.58 2kmwA5 THR 86 HB 0.19 -0.07 0.06 -0.04 4.32 4.46 2kmwA5 THR 86 HG23 0.15 -0.01 0.03 -0.04 1.22 1.35 2kmwA5 ARG 87 H 0.44 -0.03 -0.13 -0.55 8.46 8.19 2kmwA5 ARG 87 HA 0.48 0.24 0.81 -0.75 4.34 5.12 2kmwA5 ARG 87 HB2 0.40 0.01 -0.02 -0.04 1.90 2.25 2kmwA5 ARG 87 HB3 0.19 -0.19 0.11 -0.04 1.80 1.87 2kmwA5 ARG 87 HG2 0.27 -0.03 -0.23 -0.04 1.67 1.64 2kmwA5 ARG 87 HG3 0.15 0.04 -0.04 -0.04 1.67 1.77 2kmwA5 ARG 87 HD2 0.34 -0.06 0.03 -0.04 3.22 3.49 2kmwA5 ARG 87 HD3 0.70 0.12 -0.02 -0.04 3.22 3.99 2kmwA5 LEU 88 H 0.02 -0.06 0.11 -0.55 8.37 7.90 2kmwA5 LEU 88 HA 0.22 0.10 0.51 -0.75 4.35 4.43 2kmwA5 LEU 88 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.45 2kmwA5 LEU 88 HB3 0.04 0.19 -0.19 -0.04 1.64 1.64 2kmwA5 LEU 88 HG -0.76 -0.06 -0.18 -0.04 1.64 0.60 2kmwA5 LEU 88 HD13 -0.60 0.01 -0.18 -0.04 0.93 0.12 2kmwA5 LEU 88 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 2kmwA5 LEU 89 H -0.16 -0.08 0.13 -0.55 8.37 7.72 2kmwA5 LEU 89 HA -0.06 0.37 0.53 -0.75 4.35 4.44 2kmwA5 LEU 89 HB2 -0.28 -0.01 0.11 -0.04 1.64 1.42 2kmwA5 LEU 89 HB3 -0.11 -0.02 -0.14 -0.04 1.64 1.33 2kmwA5 LEU 89 HG -0.14 0.05 -0.04 -0.04 1.64 1.48 2kmwA5 LEU 89 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 2kmwA5 LEU 89 HD23 -0.18 0.04 -0.00 -0.04 0.89 0.70 2kmwA5 LYS 90 H 0.04 0.80 0.23 -0.55 8.42 8.94 2kmwA5 LYS 90 HA 0.06 0.07 0.46 -0.75 4.32 4.15 2kmwA5 LYS 90 HB2 0.09 0.05 -0.20 -0.04 1.87 1.76 2kmwA5 LYS 90 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 2kmwA5 LYS 90 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 2kmwA5 LYS 90 HG3 0.07 0.01 0.04 -0.04 1.46 1.54 2kmwA5 LYS 90 HD2 0.05 0.00 -0.03 -0.04 1.69 1.67 2kmwA5 LYS 90 HD3 0.07 0.09 -0.07 -0.04 1.68 1.73 2kmwA5 LYS 90 HE2 0.03 0.08 -0.01 -0.04 2.99 3.05 2kmwA5 LYS 90 HE3 0.04 -0.10 -0.03 -0.04 2.99 2.85 2kmwA5 SER 91 H -0.02 0.09 -0.21 -0.55 8.46 7.77 2kmwA5 SER 91 HA -0.03 0.17 0.64 -0.75 4.49 4.52 2kmwA5 SER 91 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.96 2kmwA5 SER 91 HB3 -0.02 0.13 0.16 -0.04 3.93 4.16 2kmwA5 GLU 92 H -0.10 0.47 -0.80 -0.55 8.60 7.62 2kmwA5 GLU 92 HA -0.05 -0.02 0.17 -0.75 4.29 3.63 2kmwA5 GLU 92 HB2 -0.20 0.44 0.13 -0.04 2.09 2.42 2kmwA5 GLU 92 HB3 -0.13 0.00 -0.04 -0.04 1.99 1.78 2kmwA5 GLU 92 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.22 2kmwA5 GLU 92 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2kmwA5 GLU 93 H -0.05 0.07 -0.46 -0.55 8.60 7.61 2kmwA5 GLU 93 HA -0.01 0.09 0.44 -0.75 4.29 4.06 2kmwA5 GLU 93 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 2kmwA5 GLU 93 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 2kmwA5 GLU 93 HG2 -0.03 -0.06 -0.04 -0.04 2.34 2.17 2kmwA5 GLU 93 HG3 -0.01 0.08 -0.21 -0.04 2.34 2.16 2kmwA5 LYS 94 H -0.02 0.34 -0.50 -0.55 8.42 7.68 2kmwA5 LYS 94 HA -0.00 0.17 0.62 -0.75 4.32 4.35 2kmwA5 LYS 94 HB2 -0.00 0.03 -0.16 -0.04 1.87 1.69 2kmwA5 LYS 94 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 2kmwA5 LYS 94 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.27 2kmwA5 LYS 94 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 2kmwA5 LYS 94 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2kmwA5 LYS 94 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2kmwA5 LYS 94 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2kmwA5 LYS 94 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2kmwA5 PRO 95 HA -0.06 -0.04 0.49 -0.51 4.44 4.31 2kmwA5 PRO 95 HB2 -0.00 0.15 0.02 -0.04 2.28 2.40 2kmwA5 PRO 95 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 2kmwA5 PRO 95 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2kmwA5 PRO 95 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 2kmwA5 PRO 95 HD2 0.01 0.10 0.10 -0.04 3.68 3.84 2kmwA5 PRO 95 HD3 0.02 0.26 -0.11 -0.04 3.65 3.77 2kmwA5 ALA 96 H -0.17 0.02 0.22 -0.55 8.40 7.93 2kmwA5 ALA 96 HA -0.07 0.18 0.56 -0.75 4.34 4.26 2kmwA5 ALA 96 HB3 -0.35 0.00 0.16 -0.04 1.41 1.18 2kmwA5 PRO 97 HA 0.02 0.13 0.27 -0.51 4.44 4.35 2kmwA5 PRO 97 HB2 0.09 0.04 0.03 -0.04 2.28 2.40 2kmwA5 PRO 97 HB3 0.05 0.04 0.14 -0.04 2.02 2.20 2kmwA5 PRO 97 HG2 0.17 0.04 0.07 -0.04 2.03 2.26 2kmwA5 PRO 97 HG3 0.08 0.05 0.10 -0.04 2.03 2.21 2kmwA5 PRO 97 HD2 0.04 0.05 0.25 -0.04 3.68 3.97 2kmwA5 PRO 97 HD3 0.02 0.18 0.23 -0.04 3.65 4.04 2kmwA5 TYR 98 H -0.22 0.00 -0.69 -0.55 8.29 6.83 2kmwA5 TYR 98 HA 0.07 0.19 0.75 -0.75 4.56 4.81 2kmwA5 TYR 98 HB2 0.07 0.12 0.11 -0.04 3.06 3.33 2kmwA5 TYR 98 HB3 0.08 0.08 -0.04 -0.04 2.98 3.06 2kmwA5 TYR 98 HD2 0.07 -0.01 -0.08 -0.04 7.15 7.09 2kmwA5 TYR 98 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.88 2kmwA5 ILE 99 H -0.14 0.58 -0.13 -0.55 8.25 8.01 2kmwA5 ILE 99 HA 0.14 0.19 0.93 -0.75 4.18 4.68 2kmwA5 ILE 99 HB -0.07 0.13 0.16 -0.04 1.89 2.06 2kmwA5 ILE 99 HG12 -0.18 -0.08 0.03 -0.04 1.49 1.22 2kmwA5 ILE 99 HG13 -0.08 0.06 -0.02 -0.04 1.21 1.12 2kmwA5 ILE 99 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 2kmwA5 ILE 99 HD13 -0.73 -0.08 -0.01 -0.04 0.88 0.01 2kmwA5 LYS 100 H 0.29 0.69 0.39 -0.55 8.42 9.23 2kmwA5 LYS 100 HA 0.17 0.12 0.50 -0.75 4.32 4.35 2kmwA5 LYS 100 HB2 0.16 -0.02 -0.14 -0.04 1.87 1.82 2kmwA5 LYS 100 HB3 0.12 -0.03 0.04 -0.04 1.79 1.89 2kmwA5 LYS 100 HG2 0.08 0.05 0.10 -0.04 1.46 1.65 2kmwA5 LYS 100 HG3 0.10 0.05 -0.50 -0.04 1.46 1.07 2kmwA5 LYS 100 HD2 0.11 -0.05 -0.10 -0.04 1.69 1.61 2kmwA5 LYS 100 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.65 2kmwA5 LYS 100 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 2kmwA5 LYS 100 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2kmwA5 VAL 101 H -0.03 0.17 0.15 -0.55 8.24 7.98 2kmwA5 VAL 101 HA -0.63 0.24 0.93 -0.75 4.13 3.92 2kmwA5 VAL 101 HB -0.58 -0.00 0.09 -0.04 2.12 1.58 2kmwA5 VAL 101 HG13 -0.20 -0.01 0.08 -0.04 0.97 0.80 2kmwA5 VAL 101 HG23 -0.39 0.04 -0.04 -0.04 0.95 0.52 2kmwA5 ASP 102 H -0.17 0.53 0.12 -0.55 8.40 8.33 2kmwA5 ASP 102 HA -0.22 0.08 0.59 -0.75 4.63 4.33 2kmwA5 ASP 102 HB2 -0.10 0.11 -0.10 -0.04 2.71 2.58 2kmwA5 ASP 102 HB3 -0.07 0.02 -0.12 -0.04 2.70 2.50 2kmwA5 TRP 103 H -0.07 0.25 0.20 -0.55 7.97 7.80 2kmwA5 TRP 103 HA -0.16 0.12 0.38 -0.75 4.62 4.21 2kmwA5 TRP 103 HB2 -0.14 0.02 0.13 -0.04 3.23 3.20 2kmwA5 TRP 103 HB3 -0.21 0.07 0.10 -0.04 3.23 3.15 2kmwA5 TRP 103 HD1 -0.03 0.02 -0.14 -0.04 7.22 7.04 2kmwA5 TRP 103 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.10 2kmwA5 TRP 103 HE3 -0.10 0.21 0.18 -0.04 7.59 7.83 2kmwA5 TRP 103 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.37 2kmwA5 TRP 103 HZ3 -0.04 0.03 -0.03 -0.04 7.13 7.05 2kmwA5 TRP 103 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 2kmwA5 ASN 104 H -0.42 -0.05 -0.63 -0.55 8.53 6.88 2kmwA5 ASN 104 HA -0.08 0.23 0.67 -0.75 4.76 4.83 2kmwA5 ASN 104 HB2 -0.29 -0.06 -0.03 -0.04 2.88 2.47 2kmwA5 ASN 104 HB3 -0.15 0.06 -0.05 -0.04 2.79 2.61 2kmwA5 ASN 104 HD21 -0.97 -0.07 -0.04 -0.04 7.03 5.91 2kmwA5 ASN 104 HD22 -1.39 0.06 -0.06 -0.04 7.74 6.31 2kmwA5 LYS 105 H -0.08 0.02 -0.13 -0.55 8.42 7.68 2kmwA5 LYS 105 HA -0.06 0.18 0.56 -0.75 4.32 4.25 2kmwA5 LYS 105 HB2 -0.05 0.01 -0.13 -0.04 1.87 1.66 2kmwA5 LYS 105 HB3 -0.29 0.01 -0.00 -0.04 1.79 1.46 2kmwA5 LYS 105 HG2 0.01 -0.08 -0.10 -0.04 1.46 1.26 2kmwA5 LYS 105 HG3 0.29 -0.00 -0.14 -0.04 1.46 1.58 2kmwA5 LYS 105 HD2 0.24 0.04 -0.13 -0.04 1.69 1.81 2kmwA5 LYS 105 HD3 0.01 -0.02 -0.45 -0.04 1.68 1.18 2kmwA5 LYS 105 HE2 0.08 0.02 -0.13 -0.04 2.99 2.92 2kmwA5 LYS 105 HE3 0.01 0.03 -0.13 -0.04 2.99 2.86 2kmwA5 TRP 106 H 0.16 -0.02 -0.46 -0.55 7.97 7.11 2kmwA5 TRP 106 HA -0.12 -0.01 0.40 -0.75 4.62 4.13 2kmwA5 TRP 106 HB2 -0.04 0.06 0.05 -0.04 3.23 3.27 2kmwA5 TRP 106 HB3 -0.01 0.05 -0.17 -0.04 3.23 3.05 2kmwA5 TRP 106 HD1 -0.14 -0.04 0.06 -0.04 7.22 7.06 2kmwA5 TRP 106 HE1 -0.09 -0.01 0.03 -0.04 10.20 10.09 2kmwA5 TRP 106 HE3 0.01 -0.03 -0.23 -0.04 7.59 7.29 2kmwA5 TRP 106 HZ2 -0.03 -0.01 0.01 -0.04 7.44 7.37 2kmwA5 TRP 106 HZ3 -0.01 -0.11 -0.02 -0.04 7.13 6.96 2kmwA5 TRP 106 HH2 -0.02 -0.04 0.01 -0.04 7.19 7.10 2kmwA5 CYS 107 H -0.65 0.13 0.17 -0.55 8.50 7.60 2kmwA5 CYS 107 HA -0.26 0.08 0.66 -0.75 4.58 4.32 2kmwA5 CYS 107 HB2 -0.53 -0.01 0.19 -0.04 2.97 2.57 2kmwA5 CYS 107 HB3 -0.31 0.00 0.02 -0.04 2.97 2.64 2kmwA5 ASP 108 H -0.16 0.21 0.20 -0.55 8.40 8.10 2kmwA5 ASP 108 HA -0.28 0.20 0.80 -0.75 4.63 4.61 2kmwA5 ASP 108 HB2 0.11 0.22 0.01 -0.04 2.71 3.01 2kmwA5 ASP 108 HB3 0.01 -0.18 0.07 -0.04 2.70 2.56 2kmwA5 GLU 109 H -0.06 0.23 0.16 -0.55 8.60 8.38 2kmwA5 GLU 109 HA -0.08 0.22 0.78 -0.75 4.29 4.45 2kmwA5 GLU 109 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 2kmwA5 GLU 109 HB3 -0.04 0.03 0.15 -0.04 1.99 2.09 2kmwA5 GLU 109 HG2 -0.11 0.04 -0.03 -0.04 2.34 2.20 2kmwA5 GLU 109 HG3 -0.16 -0.01 -0.05 -0.04 2.34 2.09 2kmwA5 ASP 110 H 0.01 -0.00 -0.15 -0.55 8.40 7.70 2kmwA5 ASP 110 HA 0.00 0.26 0.87 -0.75 4.63 5.01 2kmwA5 ASP 110 HB2 0.05 0.01 0.01 -0.04 2.71 2.74 2kmwA5 ASP 110 HB3 0.03 0.05 0.14 -0.04 2.70 2.88 2kmwA5 GLU 111 H -0.01 0.11 -0.35 -0.55 8.60 7.81 2kmwA5 GLU 111 HA 0.02 0.15 0.33 -0.75 4.29 4.04 2kmwA5 GLU 111 HB2 0.00 0.03 0.20 -0.04 2.09 2.28 2kmwA5 GLU 111 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2kmwA5 GLU 111 HG2 -0.05 0.33 0.04 -0.04 2.34 2.62 2kmwA5 GLU 111 HG3 -0.03 -0.04 -0.15 -0.04 2.34 2.08 2kmwA5 GLU 112 H 0.00 0.32 -1.12 -0.55 8.60 7.25 2kmwA5 GLU 112 HA -0.01 0.08 0.53 -0.75 4.29 4.13 2kmwA5 GLU 112 HB2 -0.00 0.11 0.11 -0.04 2.09 2.26 2kmwA5 GLU 112 HB3 -0.01 -0.12 0.09 -0.04 1.99 1.91 2kmwA5 GLU 112 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 2kmwA5 GLU 112 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.33 2kmwA5 VAL 113 H -0.00 0.45 0.27 -0.55 8.24 8.41 2kmwA5 VAL 113 HA 0.01 0.17 0.51 -0.75 4.13 4.06 2kmwA5 VAL 113 HB 0.01 0.00 0.11 -0.04 2.12 2.20 2kmwA5 VAL 113 HG13 0.01 0.06 -0.03 -0.04 0.97 0.97 2kmwA5 VAL 113 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 2kmwA5 ASN 114 H -0.00 0.07 -0.40 -0.55 8.53 7.65 2kmwA5 ASN 114 HA -0.00 0.13 0.53 -0.75 4.76 4.66 2kmwA5 ASN 114 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 2kmwA5 ASN 114 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2kmwA5 ASN 114 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.01 2kmwA5 ASN 114 HD22 -0.01 0.03 0.02 -0.04 7.74 7.75 2kmwA5 SER 115 H -0.00 0.16 -0.31 -0.55 8.46 7.76 2kmwA5 SER 115 HA -0.00 0.11 0.44 -0.75 4.49 4.28 2kmwA5 SER 115 HB2 0.00 0.21 0.07 -0.04 3.95 4.19 2kmwA5 SER 115 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2kmwA5 GLU 116 H 0.00 0.06 -0.75 -0.55 8.60 7.36 2kmwA5 GLU 116 HA 0.00 0.12 0.55 -0.75 4.29 4.21 2kmwA5 GLU 116 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 2kmwA5 GLU 116 HB3 0.01 0.14 -0.00 -0.04 1.99 2.10 2kmwA5 GLU 116 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2kmwA5 GLU 116 HG3 0.01 0.06 -0.04 -0.04 2.34 2.32 2kmwA5 THR 117 H 0.00 0.10 -0.59 -0.55 8.28 7.24 2kmwA5 THR 117 HA -0.00 -0.01 0.35 -0.75 4.39 3.98 2kmwA5 THR 117 HB -0.00 -0.05 0.01 -0.04 4.32 4.24 2kmwA5 THR 117 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 2kmwA5 ALA 118 H 0.00 0.07 0.07 -0.55 8.40 7.99 2kmwA5 ALA 118 HA 0.00 0.15 0.71 -0.75 4.34 4.45 2kmwA5 ALA 118 HB3 0.00 0.00 0.01 -0.04 1.41 1.39 2kmwA5 SER 119 H 0.00 0.12 0.16 -0.55 8.46 8.19 2kmwA5 SER 119 HA -0.00 0.08 0.56 -0.75 4.49 4.37 2kmwA5 SER 119 HB2 -0.00 0.08 0.05 -0.04 3.95 4.04 2kmwA5 SER 119 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 2kmwA5 ASP 120 H -0.01 0.10 0.14 -0.55 8.40 8.09 2kmwA5 ASP 120 HA -0.00 0.18 0.80 -0.75 4.63 4.85 2kmwA5 ASP 120 HB2 -0.01 0.02 0.06 -0.04 2.71 2.75 2kmwA5 ASP 120 HB3 -0.01 0.09 0.01 -0.04 2.70 2.76 2kmwA5 ASP 121 H -0.01 0.11 0.13 -0.55 8.40 8.09 2kmwA5 ASP 121 HA -0.02 0.13 0.63 -0.75 4.63 4.62 2kmwA5 ASP 121 HB2 -0.01 0.04 0.03 -0.04 2.71 2.73 2kmwA5 ASP 121 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 2kmwA5 GLU 122 H -0.04 0.02 0.11 -0.55 8.60 8.14 2kmwA5 GLU 122 HA -0.04 0.25 0.96 -0.75 4.29 4.71 2kmwA5 GLU 122 HB2 -0.05 0.02 -0.02 -0.04 2.09 2.01 2kmwA5 GLU 122 HB3 -0.03 0.06 -0.10 -0.04 1.99 1.88 2kmwA5 GLU 122 HG2 -0.02 0.08 0.03 -0.04 2.34 2.38 2kmwA5 GLU 122 HG3 -0.05 -0.24 0.19 -0.04 2.34 2.20 2kmwA5 SER 123 H -0.09 0.03 0.07 -0.55 8.46 7.93 2kmwA5 SER 123 HA -0.20 0.28 0.89 -0.75 4.49 4.71 2kmwA5 SER 123 HB2 -0.21 -0.02 0.18 -0.04 3.95 3.86 2kmwA5 SER 123 HB3 -0.45 0.04 0.02 -0.04 3.93 3.50 2kmwA5 ALA 124 H -0.14 0.26 -0.05 -0.55 8.40 7.93 2kmwA5 ALA 124 HA -0.09 0.10 0.89 -0.75 4.34 4.48 2kmwA5 ALA 124 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 2kmwA5 PHE 125 H 0.11 0.11 0.11 -0.55 8.34 8.12 2kmwA5 PHE 125 HA -0.00 0.07 0.43 -0.75 4.62 4.36 2kmwA5 PHE 125 HB2 -0.00 -0.01 0.08 -0.04 3.15 3.17 2kmwA5 PHE 125 HB3 -0.00 0.07 0.08 -0.04 3.06 3.17 2kmwA5 PHE 125 HD2 -0.00 -0.01 0.04 -0.04 7.28 7.27 2kmwA5 PHE 125 HE2 0.00 -0.00 0.01 -0.04 7.38 7.34 2kmwA5 PHE 125 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2kmwA5 VAL 126 H 0.17 0.07 0.15 -0.55 8.24 8.09 2kmwA5 VAL 126 HA 0.06 0.16 0.70 -0.75 4.13 4.28 2kmwA5 VAL 126 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 2kmwA5 VAL 126 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 2kmwA5 VAL 126 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 2kmwA5 ASN 127 H 0.03 0.09 0.14 -0.55 8.53 8.24 2kmwA5 ASN 127 HA 0.03 0.15 0.64 -0.75 4.76 4.82 2kmwA5 ASN 127 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 2kmwA5 ASN 127 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 2kmwA5 ASN 127 HD21 0.01 0.04 -0.04 -0.04 7.03 6.99 2kmwA5 ASN 127 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.62 2kmwA5 GLN 128 H 0.01 0.15 0.17 -0.55 8.47 8.25 2kmwA5 GLN 128 HA 0.01 0.17 0.84 -0.75 4.36 4.62 2kmwA5 GLN 128 HB2 0.00 0.00 0.11 -0.04 2.15 2.22 2kmwA5 GLN 128 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 2kmwA5 GLN 128 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 2kmwA5 GLN 128 HG3 0.00 -0.00 -0.06 -0.04 2.39 2.29 2kmwA5 GLN 128 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 2kmwA5 GLN 128 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.62 2kmwA5 ASP 129 H 0.01 0.17 -0.03 -0.55 8.40 8.00 2kmwA5 ASP 129 HA 0.00 0.10 0.55 -0.75 4.63 4.53 2kmwA5 ASP 129 HB2 0.01 0.09 -0.23 -0.04 2.71 2.54 2kmwA5 ASP 129 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 2kmwA5 SER 130 H 0.00 0.18 0.08 -0.55 8.46 8.18 2kmwA5 SER 130 HA 0.00 0.15 0.95 -0.75 4.49 4.84 2kmwA5 SER 130 HB2 0.00 0.01 0.07 -0.04 3.95 4.00 2kmwA5 SER 130 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 2kmwA5 GLU 131 H 0.00 0.11 0.15 -0.55 8.60 8.32 2kmwA5 GLU 131 HA 0.00 0.22 0.86 -0.75 4.29 4.62 2kmwA5 GLU 131 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2kmwA5 GLU 131 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 2kmwA5 GLU 131 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2kmwA5 GLU 131 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 2kmwA5 SER 132 H 0.00 0.20 0.11 -0.55 8.46 8.23 2kmwA5 SER 132 HA 0.00 0.16 0.98 -0.75 4.49 4.88 2kmwA5 SER 132 HB2 0.00 0.01 -0.16 -0.04 3.95 3.76 2kmwA5 SER 132 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2kmwA5 SER 133 H 0.00 0.14 0.11 -0.55 8.46 8.17 2kmwA5 SER 133 HA -0.00 0.04 0.54 -0.75 4.49 4.32 2kmwA5 SER 133 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2kmwA5 SER 133 HB3 -0.00 0.07 0.05 -0.04 3.93 4.01 2kmwA5 ASP 134 H -0.00 0.12 0.23 -0.55 8.40 8.20 2kmwA5 ASP 134 HA -0.00 0.19 0.89 -0.75 4.63 4.96 2kmwA5 ASP 134 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 2kmwA5 ASP 134 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 2kmwA5 ASP 135 H -0.00 0.20 0.14 -0.55 8.40 8.19 2kmwA5 ASP 135 HA -0.00 0.18 0.91 -0.75 4.63 4.96 2kmwA5 ASP 135 HB2 0.00 0.06 -0.06 -0.04 2.71 2.66 2kmwA5 ASP 135 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 2kmwA5 ASP 136 H -0.01 0.11 0.16 -0.55 8.40 8.12 2kmwA5 ASP 136 HA -0.01 0.17 0.44 -0.75 4.63 4.48 2kmwA5 ASP 136 HB2 -0.01 0.04 -0.05 -0.04 2.71 2.65 2kmwA5 ASP 136 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 2kmwA5 GLY 137 H -0.01 -0.03 -0.02 -0.55 8.43 7.82 2kmwA5 GLY 137 HA2 -0.01 0.01 0.29 -0.51 4.01 3.80 2kmwA5 GLY 137 HA3 0.00 0.12 0.45 -0.51 4.01 4.07 2kmwA5 LEU 138 H -0.05 -0.01 0.01 -0.55 8.37 7.77 2kmwA5 LEU 138 HA -0.04 0.07 0.39 -0.75 4.35 4.01 2kmwA5 LEU 138 HB2 -0.06 -0.09 0.10 -0.04 1.64 1.55 2kmwA5 LEU 138 HB3 -0.13 0.04 0.03 -0.04 1.64 1.54 2kmwA5 LEU 138 HG -0.06 -0.02 0.02 -0.04 1.64 1.54 2kmwA5 LEU 138 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 2kmwA5 LEU 138 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 2kmwA5 LEU 139 H -0.03 0.08 0.19 -0.55 8.37 8.07 2kmwA5 LEU 139 HA 0.05 0.09 0.37 -0.75 4.35 4.11 2kmwA5 LEU 139 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2kmwA5 LEU 139 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 2kmwA5 LEU 139 HG 0.04 0.04 0.03 -0.04 1.64 1.71 2kmwA5 LEU 139 HD13 0.00 0.01 0.11 -0.04 0.93 1.02 2kmwA5 LEU 139 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 2kmwA5 TYR 140 H 0.30 0.14 0.08 -0.55 8.29 8.27 2kmwA5 TYR 140 HA 0.00 0.14 0.64 -0.75 4.56 4.58 2kmwA5 TYR 140 HB2 0.00 -0.01 0.22 -0.04 3.06 3.23 2kmwA5 TYR 140 HB3 0.00 0.01 0.10 -0.04 2.98 3.05 2kmwA5 TYR 140 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 2kmwA5 TYR 140 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2kmwA5 LEU 141 H 0.00 0.44 -0.03 -0.55 8.37 8.24 2kmwA5 LEU 141 HA 0.04 0.23 0.87 -0.75 4.35 4.74 2kmwA5 LEU 141 HB2 0.02 -0.04 -0.11 -0.04 1.64 1.47 2kmwA5 LEU 141 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 2kmwA5 LEU 141 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2kmwA5 LEU 141 HD13 0.01 0.01 -0.32 -0.04 0.93 0.59 2kmwA5 LEU 141 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 2kmwA5 PRO 142 HA 0.02 0.06 0.57 -0.51 4.44 4.58 2kmwA5 PRO 142 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 2kmwA5 PRO 142 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 2kmwA5 PRO 142 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 2kmwA5 PRO 142 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 2kmwA5 PRO 142 HD2 0.03 0.09 0.19 -0.04 3.68 3.94 2kmwA5 PRO 142 HD3 0.05 0.43 0.23 -0.04 3.65 4.32 2kmwA5 ASP 143 H 0.01 0.22 0.17 -0.55 8.40 8.25 2kmwA5 ASP 143 HA 0.01 0.24 0.80 -0.75 4.63 4.92 2kmwA5 ASP 143 HB2 0.00 0.01 0.15 -0.04 2.71 2.84 2kmwA5 ASP 143 HB3 0.00 0.03 -0.00 -0.04 2.70 2.68 2kmwA5 LEU 144 H 0.01 0.04 -0.48 -0.55 8.37 7.40 2kmwA5 LEU 144 HA 0.01 0.04 0.23 -0.75 4.35 3.87 2kmwA5 LEU 144 HB2 0.01 0.02 -0.04 -0.04 1.64 1.58 2kmwA5 LEU 144 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 2kmwA5 LEU 144 HG 0.01 -0.10 0.02 -0.04 1.64 1.53 2kmwA5 LEU 144 HD13 0.01 0.02 -0.03 -0.04 0.93 0.90 2kmwA5 LEU 144 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 2kmwA5 GLU 145 H 0.00 0.11 0.08 -0.55 8.60 8.24 2kmwA5 GLU 145 HA 0.00 0.17 0.68 -0.75 4.29 4.39 2kmwA5 GLU 145 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 2kmwA5 GLU 145 HB3 0.00 -0.04 0.23 -0.04 1.99 2.15 2kmwA5 GLU 145 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 2kmwA5 GLU 145 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 2kmwA5 LYS 146 H 0.00 0.61 -0.14 -0.55 8.42 8.34 2kmwA5 LYS 146 HA 0.00 -0.01 0.33 -0.75 4.32 3.88 2kmwA5 LYS 146 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 2kmwA5 LYS 146 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 2kmwA5 LYS 146 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 2kmwA5 LYS 146 HG3 0.00 0.18 0.12 -0.04 1.46 1.72 2kmwA5 LYS 146 HD2 0.00 -0.04 -0.21 -0.04 1.69 1.41 2kmwA5 LYS 146 HD3 0.00 -0.02 -0.20 -0.04 1.68 1.42 2kmwA5 LYS 146 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2kmwA5 LYS 146 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 2kmwA5 ALA 147 H 0.00 0.21 0.17 -0.55 8.40 8.24 2kmwA5 ALA 147 HA 0.00 0.16 0.78 -0.75 4.34 4.53 2kmwA5 ALA 147 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2kmwA5 ARG 148 H 0.00 0.12 0.10 -0.55 8.46 8.14 2kmwA5 ARG 148 HA 0.00 0.24 0.80 -0.75 4.34 4.63 2kmwA5 ARG 148 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 2kmwA5 ARG 148 HB3 0.00 -0.01 -0.08 -0.04 1.80 1.67 2kmwA5 ARG 148 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 2kmwA5 ARG 148 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 2kmwA5 ARG 148 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2kmwA5 ARG 148 HD3 0.00 0.06 0.07 -0.04 3.22 3.31 2kmwA5 ASN 149 H 0.00 -0.10 -0.07 -0.55 8.53 7.82 2kmwA5 ASN 149 HA 0.00 -0.06 0.34 -0.75 4.76 4.29 2kmwA5 ASN 149 HB2 0.00 0.24 -0.11 -0.04 2.88 2.97 2kmwA5 ASN 149 HB3 0.00 0.03 0.05 -0.04 2.79 2.83 2kmwA5 ASN 149 HD21 0.00 0.05 -0.10 -0.04 7.03 6.94 2kmwA5 ASN 149 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 2kmwA5 LYS 150 H 0.00 0.01 0.01 -0.55 8.42 7.88 2kmwA5 LYS 150 HA 0.00 0.29 0.53 -0.75 4.32 4.39 2kmwA5 LYS 150 HB2 0.00 0.07 -0.14 -0.04 1.87 1.75 2kmwA5 LYS 150 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2kmwA5 LYS 150 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2kmwA5 LYS 150 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2kmwA5 LYS 150 HD2 0.00 0.04 0.08 -0.04 1.69 1.77 2kmwA5 LYS 150 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2kmwA5 LYS 150 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2kmwA5 LYS 150 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95