============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 9 0.840 -1.162 15.706 8.851 -99.200 -91.000 PHE 15 1.000 -8.202 28.906 12.615 -99.200 -91.000 PHE 19 1.000 -7.652 22.160 5.224 -99.200 -91.000 PHE 20 1.000 -13.871 19.442 5.130 -99.200 -91.000 PHE 27 1.000 -2.070 20.336 7.033 -99.200 -91.000 TRP 34 1.040 10.056 9.641 4.204 -99.200 -91.000 TRP6 34 1.020 11.478 9.057 5.993 -99.200 -91.000 PHE 43 1.000 -4.074 16.974 4.091 -99.200 -91.000 PHE 45 1.000 -8.906 17.853 4.356 -99.200 -91.000 TYR 46 0.840 -9.393 9.734 12.092 -99.200 -91.000 HIS 49 0.900 -8.034 11.914 19.435 -99.200 -91.000 PHE 54 1.000 -11.746 8.191 6.378 -99.200 -91.000 PHE 72 1.000 4.879 28.665 3.362 -99.200 -91.000 PHE 73 1.000 0.175 32.396 7.515 -99.200 -91.000 PHE 76 1.000 -0.374 29.956 -1.677 -99.200 -91.000 PHE 81 1.000 -3.835 25.069 8.950 -99.200 -91.000 TYR 90 0.840 1.173 25.981 16.425 -99.200 -91.000 TRP 97 1.040 0.600 27.016 27.355 -99.200 -91.000 TRP6 97 1.020 0.316 27.006 29.707 -99.200 -91.000 TRP 109 1.040 8.123 26.951 9.150 -99.200 -91.000 TRP6 109 1.020 6.172 26.916 10.480 -99.200 -91.000 TYR 120 0.840 -15.184 10.493 2.053 -99.200 -91.000 TYR 136 0.840 3.335 10.931 4.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkuA3 MET 1 H -0.04 0.00 -0.03 -0.55 8.47 7.85 2kkuA3 MET 1 HA -0.04 -0.07 0.19 -0.75 4.52 3.85 2kkuA3 MET 1 HB2 -0.02 0.02 0.02 -0.04 2.15 2.12 2kkuA3 MET 1 HB3 -0.02 0.27 -0.05 -0.04 2.03 2.19 2kkuA3 MET 1 HG2 -0.02 0.07 -0.02 -0.04 2.63 2.62 2kkuA3 MET 1 HG3 -0.02 -0.26 -0.16 -0.04 2.56 2.08 2kkuA3 MET 1 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.05 2kkuA3 SER 2 H -0.04 0.17 0.07 -0.55 8.46 8.12 2kkuA3 SER 2 HA -0.07 0.07 0.19 -0.75 4.49 3.92 2kkuA3 SER 2 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.96 2kkuA3 SER 2 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2kkuA3 LYS 3 H -0.03 0.03 -0.57 -0.55 8.42 7.30 2kkuA3 LYS 3 HA -0.02 0.04 0.41 -0.75 4.32 4.00 2kkuA3 LYS 3 HB2 -0.01 0.03 0.06 -0.04 1.87 1.90 2kkuA3 LYS 3 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.71 2kkuA3 LYS 3 HG2 -0.02 -0.10 -0.09 -0.04 1.46 1.21 2kkuA3 LYS 3 HG3 -0.02 0.23 -0.10 -0.04 1.46 1.53 2kkuA3 LYS 3 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2kkuA3 LYS 3 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.70 2kkuA3 LYS 3 HE2 -0.01 0.17 0.03 -0.04 2.99 3.14 2kkuA3 LYS 3 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kkuA3 ILE 4 H -0.04 0.31 -0.25 -0.55 8.25 7.72 2kkuA3 ILE 4 HA -0.03 -0.01 0.31 -0.75 4.18 3.69 2kkuA3 ILE 4 HB -0.03 0.21 0.11 -0.04 1.89 2.14 2kkuA3 ILE 4 HG12 -0.08 0.18 -0.37 -0.04 1.49 1.18 2kkuA3 ILE 4 HG13 -0.15 -0.05 -0.09 -0.04 1.21 0.89 2kkuA3 ILE 4 HG23 0.01 -0.04 0.06 -0.04 0.93 0.91 2kkuA3 ILE 4 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.60 2kkuA3 VAL 5 H 0.00 0.41 0.39 -0.55 8.24 8.49 2kkuA3 VAL 5 HA -0.00 0.14 0.05 -0.75 4.13 3.57 2kkuA3 VAL 5 HB -0.01 -0.01 0.00 -0.04 2.12 2.07 2kkuA3 VAL 5 HG13 -0.00 0.01 0.14 -0.04 0.97 1.08 2kkuA3 VAL 5 HG23 -0.02 -0.05 -0.28 -0.04 0.95 0.56 2kkuA3 GLY 6 H -0.01 0.45 0.34 -0.55 8.43 8.66 2kkuA3 GLY 6 HA2 0.01 0.07 0.59 -0.51 4.01 4.17 2kkuA3 GLY 6 HA3 -0.07 0.11 0.59 -0.51 4.01 4.13 2kkuA3 VAL 7 H -0.25 0.56 0.43 -0.55 8.24 8.42 2kkuA3 VAL 7 HA -0.34 -0.03 1.03 -0.75 4.13 4.03 2kkuA3 VAL 7 HB -0.45 -0.03 0.03 -0.04 2.12 1.64 2kkuA3 VAL 7 HG13 -0.82 0.00 -0.03 -0.04 0.97 0.08 2kkuA3 VAL 7 HG23 -0.75 0.03 -0.05 -0.04 0.95 0.14 2kkuA3 THR 8 H -0.48 0.74 0.38 -0.55 8.28 8.37 2kkuA3 THR 8 HA -0.49 0.32 1.00 -0.75 4.39 4.46 2kkuA3 THR 8 HB -0.27 -0.08 0.03 -0.04 4.32 3.95 2kkuA3 THR 8 HG23 -0.25 -0.04 -0.01 -0.04 1.22 0.88 2kkuA3 TYR 9 H -0.22 0.49 0.29 -0.55 8.29 8.31 2kkuA3 TYR 9 HA -0.15 0.19 0.84 -0.75 4.56 4.69 2kkuA3 TYR 9 HB2 -0.19 -0.01 -0.02 -0.04 3.06 2.80 2kkuA3 TYR 9 HB3 -0.07 -0.15 -0.02 -0.04 2.98 2.70 2kkuA3 TYR 9 HD2 -0.41 -0.03 -0.14 -0.04 7.15 6.53 2kkuA3 TYR 9 HE2 -0.07 -0.00 -0.11 -0.04 6.85 6.63 2kkuA3 PRO 10 HA 0.20 0.08 0.02 -0.51 4.44 4.23 2kkuA3 PRO 10 HB2 0.09 -0.04 -0.18 -0.04 2.28 2.11 2kkuA3 PRO 10 HB3 0.27 0.17 -0.06 -0.04 2.02 2.37 2kkuA3 PRO 10 HG2 0.15 -0.06 -0.08 -0.04 2.03 2.00 2kkuA3 PRO 10 HG3 0.06 0.08 -0.33 -0.04 2.03 1.80 2kkuA3 PRO 10 HD2 0.20 0.08 0.18 -0.04 3.68 4.10 2kkuA3 PRO 10 HD3 -0.05 0.17 0.04 -0.04 3.65 3.78 2kkuA3 ILE 11 H 0.21 -0.00 -0.36 -0.55 8.25 7.54 2kkuA3 ILE 11 HA 0.13 0.00 0.30 -0.75 4.18 3.85 2kkuA3 ILE 11 HB 0.07 0.15 0.31 -0.04 1.89 2.38 2kkuA3 ILE 11 HG12 0.13 0.16 -0.31 -0.04 1.49 1.42 2kkuA3 ILE 11 HG13 -0.15 0.01 -0.02 -0.04 1.21 1.00 2kkuA3 ILE 11 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.88 2kkuA3 ILE 11 HD13 -0.23 -0.02 -0.06 -0.04 0.88 0.54 2kkuA3 PRO 12 HA 0.12 0.15 0.34 -0.51 4.44 4.54 2kkuA3 PRO 12 HB2 0.15 0.01 0.11 -0.04 2.28 2.51 2kkuA3 PRO 12 HB3 0.15 0.03 0.04 -0.04 2.02 2.19 2kkuA3 PRO 12 HG2 0.17 0.01 -0.06 -0.04 2.03 2.11 2kkuA3 PRO 12 HG3 0.18 0.07 0.07 -0.04 2.03 2.31 2kkuA3 PRO 12 HD2 0.18 0.06 0.11 -0.04 3.68 4.00 2kkuA3 PRO 12 HD3 0.21 0.12 0.10 -0.04 3.65 4.04 2kkuA3 LYS 13 H 0.14 0.06 -0.81 -0.55 8.42 7.26 2kkuA3 LYS 13 HA 0.16 0.19 0.81 -0.75 4.32 4.72 2kkuA3 LYS 13 HB2 0.22 0.03 -0.05 -0.04 1.87 2.03 2kkuA3 LYS 13 HB3 0.42 -0.17 -0.05 -0.04 1.79 1.95 2kkuA3 LYS 13 HG2 0.34 0.01 -0.05 -0.04 1.46 1.72 2kkuA3 LYS 13 HG3 0.26 0.00 0.02 -0.04 1.46 1.70 2kkuA3 LYS 13 HD2 0.18 0.15 -0.41 -0.04 1.69 1.56 2kkuA3 LYS 13 HD3 0.17 -0.01 -0.18 -0.04 1.68 1.62 2kkuA3 LYS 13 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2kkuA3 LYS 13 HE3 0.16 -0.00 -0.04 -0.04 2.99 3.07 2kkuA3 ARG 14 H 0.05 0.19 0.12 -0.55 8.46 8.27 2kkuA3 ARG 14 HA -0.04 0.15 0.41 -0.75 4.34 4.11 2kkuA3 ARG 14 HB2 -0.23 0.04 0.13 -0.04 1.90 1.80 2kkuA3 ARG 14 HB3 -0.09 0.06 0.12 -0.04 1.80 1.84 2kkuA3 ARG 14 HG2 -0.16 -0.08 0.10 -0.04 1.67 1.48 2kkuA3 ARG 14 HG3 -1.04 0.02 -0.11 -0.04 1.67 0.51 2kkuA3 ARG 14 HD2 -0.20 0.02 0.01 -0.04 3.22 3.02 2kkuA3 ARG 14 HD3 -0.06 0.03 0.04 -0.04 3.22 3.19 2kkuA3 PHE 15 H 0.21 0.02 -0.62 -0.55 8.34 7.40 2kkuA3 PHE 15 HA 0.10 0.17 0.63 -0.75 4.62 4.77 2kkuA3 PHE 15 HB2 0.42 -0.06 -0.05 -0.04 3.15 3.41 2kkuA3 PHE 15 HB3 0.22 0.18 0.15 -0.04 3.06 3.58 2kkuA3 PHE 15 HD2 0.11 0.01 0.02 -0.04 7.28 7.37 2kkuA3 PHE 15 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2kkuA3 PHE 15 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 2kkuA3 MET 16 H 0.13 0.32 -0.44 -0.55 8.47 7.94 2kkuA3 MET 16 HA 0.20 0.05 0.47 -0.75 4.52 4.48 2kkuA3 MET 16 HB2 0.12 0.05 0.10 -0.04 2.15 2.38 2kkuA3 MET 16 HB3 0.10 0.25 0.19 -0.04 2.03 2.53 2kkuA3 MET 16 HG2 0.07 -0.04 0.03 -0.04 2.63 2.66 2kkuA3 MET 16 HG3 0.12 -0.02 -0.18 -0.04 2.56 2.43 2kkuA3 MET 16 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.04 2kkuA3 ASP 17 H 0.14 0.16 -0.26 -0.55 8.40 7.89 2kkuA3 ASP 17 HA 0.33 0.13 0.24 -0.75 4.63 4.57 2kkuA3 ASP 17 HB2 0.08 0.03 0.01 -0.04 2.71 2.79 2kkuA3 ASP 17 HB3 0.10 0.04 0.01 -0.04 2.70 2.80 2kkuA3 ARG 18 H 0.11 0.24 -0.52 -0.55 8.46 7.75 2kkuA3 ARG 18 HA -0.01 0.06 0.29 -0.75 4.34 3.92 2kkuA3 ARG 18 HB2 -0.19 0.09 0.12 -0.04 1.90 1.87 2kkuA3 ARG 18 HB3 -0.18 0.08 0.00 -0.04 1.80 1.67 2kkuA3 ARG 18 HG2 0.25 -0.18 0.10 -0.04 1.67 1.79 2kkuA3 ARG 18 HG3 0.17 0.40 0.24 -0.04 1.67 2.44 2kkuA3 ARG 18 HD2 0.03 0.12 0.03 -0.04 3.22 3.35 2kkuA3 ARG 18 HD3 0.07 -0.09 -0.00 -0.04 3.22 3.16 2kkuA3 PHE 19 H -0.14 0.29 -0.30 -0.55 8.34 7.64 2kkuA3 PHE 19 HA -0.29 0.03 0.21 -0.75 4.62 3.81 2kkuA3 PHE 19 HB2 -1.61 0.14 -0.00 -0.04 3.15 1.63 2kkuA3 PHE 19 HB3 -0.88 0.01 -0.05 -0.04 3.06 2.11 2kkuA3 PHE 19 HD2 -0.35 0.13 -0.03 -0.04 7.28 6.99 2kkuA3 PHE 19 HE2 -0.21 -0.02 -0.09 -0.04 7.38 7.01 2kkuA3 PHE 19 HZ -0.05 -0.07 -0.05 -0.04 7.32 7.11 2kkuA3 PHE 20 H -0.15 0.22 -0.43 -0.55 8.34 7.43 2kkuA3 PHE 20 HA -0.00 0.16 0.44 -0.75 4.62 4.46 2kkuA3 PHE 20 HB2 -0.02 0.06 0.00 -0.04 3.15 3.14 2kkuA3 PHE 20 HB3 -0.01 -0.00 0.05 -0.04 3.06 3.05 2kkuA3 PHE 20 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.08 2kkuA3 PHE 20 HE2 -0.12 0.08 -0.05 -0.04 7.38 7.26 2kkuA3 PHE 20 HZ -0.20 -0.06 -0.17 -0.04 7.32 6.84 2kkuA3 LYS 21 H 0.02 0.13 -0.36 -0.55 8.42 7.66 2kkuA3 LYS 21 HA 0.06 0.08 0.57 -0.75 4.32 4.27 2kkuA3 LYS 21 HB2 0.05 -0.00 -0.07 -0.04 1.87 1.81 2kkuA3 LYS 21 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 2kkuA3 LYS 21 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.39 2kkuA3 LYS 21 HG3 0.04 -0.07 -0.05 -0.04 1.46 1.33 2kkuA3 LYS 21 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2kkuA3 LYS 21 HD3 0.00 0.07 -0.38 -0.04 1.68 1.33 2kkuA3 LYS 21 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 2kkuA3 LYS 21 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2kkuA3 LYS 22 H -0.03 0.40 0.04 -0.55 8.42 8.27 2kkuA3 LYS 22 HA 0.00 0.13 0.54 -0.75 4.32 4.24 2kkuA3 LYS 22 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 2kkuA3 LYS 22 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.74 2kkuA3 LYS 22 HG2 -0.10 0.29 0.05 -0.04 1.46 1.66 2kkuA3 LYS 22 HG3 -0.07 -0.10 -0.29 -0.04 1.46 0.96 2kkuA3 LYS 22 HD2 -0.16 -0.09 -0.09 -0.04 1.69 1.30 2kkuA3 LYS 22 HD3 -0.07 0.00 0.08 -0.04 1.68 1.66 2kkuA3 LYS 22 HE2 -0.05 -0.06 0.02 -0.04 2.99 2.86 2kkuA3 LYS 22 HE3 -0.10 -0.09 0.01 -0.04 2.99 2.76 2kkuA3 GLY 23 H -0.01 0.13 -0.29 -0.55 8.43 7.71 2kkuA3 GLY 23 HA2 0.03 0.09 0.32 -0.51 4.01 3.94 2kkuA3 GLY 23 HA3 0.02 0.08 0.41 -0.51 4.01 4.01 2kkuA3 LYS 24 H -0.02 0.21 -0.76 -0.55 8.42 7.29 2kkuA3 LYS 24 HA -0.00 0.04 0.58 -0.75 4.32 4.18 2kkuA3 LYS 24 HB2 -0.00 0.13 0.16 -0.04 1.87 2.11 2kkuA3 LYS 24 HB3 0.01 -0.09 0.08 -0.04 1.79 1.75 2kkuA3 LYS 24 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 2kkuA3 LYS 24 HG3 -0.00 0.01 0.13 -0.04 1.46 1.55 2kkuA3 LYS 24 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 2kkuA3 LYS 24 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 2kkuA3 LYS 24 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 2kkuA3 LYS 24 HE3 0.01 0.09 -0.05 -0.04 2.99 3.00 2kkuA3 ASP 25 H -0.03 0.15 0.13 -0.55 8.40 8.10 2kkuA3 ASP 25 HA -0.16 0.45 0.80 -0.75 4.63 4.96 2kkuA3 ASP 25 HB2 -0.37 -0.00 -0.27 -0.04 2.71 2.03 2kkuA3 ASP 25 HB3 -0.33 -0.08 -0.09 -0.04 2.70 2.17 2kkuA3 VAL 26 H -0.20 0.38 0.02 -0.55 8.24 7.90 2kkuA3 VAL 26 HA -0.15 0.33 0.79 -0.75 4.13 4.35 2kkuA3 VAL 26 HB -0.34 -0.12 -0.09 -0.04 2.12 1.53 2kkuA3 VAL 26 HG13 -0.52 -0.01 -0.32 -0.04 0.97 0.08 2kkuA3 VAL 26 HG23 -0.86 0.01 -0.24 -0.04 0.95 -0.18 2kkuA3 PHE 27 H 0.14 0.52 0.06 -0.55 8.34 8.50 2kkuA3 PHE 27 HA 0.37 0.01 0.73 -0.75 4.62 4.98 2kkuA3 PHE 27 HB2 0.08 0.01 -0.01 -0.04 3.15 3.19 2kkuA3 PHE 27 HB3 -0.03 0.01 0.10 -0.04 3.06 3.09 2kkuA3 PHE 27 HD2 -0.06 -0.04 -0.09 -0.04 7.28 7.05 2kkuA3 PHE 27 HE2 -0.48 -0.04 -0.08 -0.04 7.38 6.74 2kkuA3 PHE 27 HZ -0.76 0.02 -0.05 -0.04 7.32 6.49 2kkuA3 VAL 28 H 0.16 0.13 0.22 -0.55 8.24 8.19 2kkuA3 VAL 28 HA -0.20 0.24 0.96 -0.75 4.13 4.37 2kkuA3 VAL 28 HB 0.11 0.04 0.02 -0.04 2.12 2.24 2kkuA3 VAL 28 HG13 -0.40 0.01 -0.05 -0.04 0.97 0.48 2kkuA3 VAL 28 HG23 -0.11 -0.01 0.07 -0.04 0.95 0.85 2kkuA3 LYS 29 H -0.07 0.61 0.39 -0.55 8.42 8.80 2kkuA3 LYS 29 HA -0.15 0.21 0.61 -0.75 4.32 4.24 2kkuA3 LYS 29 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 2kkuA3 LYS 29 HB3 -0.06 -0.19 0.03 -0.04 1.79 1.53 2kkuA3 LYS 29 HG2 -0.19 0.03 -0.19 -0.04 1.46 1.06 2kkuA3 LYS 29 HG3 0.08 -0.02 -0.02 -0.04 1.46 1.46 2kkuA3 LYS 29 HD2 -0.07 -0.02 0.09 -0.04 1.69 1.65 2kkuA3 LYS 29 HD3 -0.29 0.18 0.19 -0.04 1.68 1.72 2kkuA3 LYS 29 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 2kkuA3 LYS 29 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.81 2kkuA3 PRO 30 HA -1.25 0.08 0.61 -0.51 4.44 3.37 2kkuA3 PRO 30 HB2 -0.80 0.08 0.13 -0.04 2.28 1.65 2kkuA3 PRO 30 HB3 -2.58 0.00 0.07 -0.04 2.02 -0.52 2kkuA3 PRO 30 HG2 -0.32 0.06 -0.01 -0.04 2.03 1.72 2kkuA3 PRO 30 HG3 -0.43 0.05 0.03 -0.04 2.03 1.63 2kkuA3 PRO 30 HD2 -0.21 0.10 0.15 -0.04 3.68 3.68 2kkuA3 PRO 30 HD3 -0.38 0.12 0.02 -0.04 3.65 3.38 2kkuA3 ALA 31 H -0.13 0.28 -0.52 -0.55 8.40 7.49 2kkuA3 ALA 31 HA -0.01 -0.06 0.24 -0.75 4.34 3.75 2kkuA3 ALA 31 HB3 -0.03 0.05 0.06 -0.04 1.41 1.44 2kkuA3 THR 32 H -0.02 -0.05 -0.14 -0.55 8.28 7.53 2kkuA3 THR 32 HA 0.01 0.21 0.69 -0.75 4.39 4.54 2kkuA3 THR 32 HB 0.09 -0.02 0.00 -0.04 4.32 4.35 2kkuA3 THR 32 HG23 0.07 0.01 0.01 -0.04 1.22 1.26 2kkuA3 VAL 33 H 0.10 -0.12 -0.01 -0.55 8.24 7.66 2kkuA3 VAL 33 HA 0.23 0.11 0.45 -0.75 4.13 4.17 2kkuA3 VAL 33 HB 0.33 0.01 0.06 -0.04 2.12 2.47 2kkuA3 VAL 33 HG13 0.18 0.00 -0.02 -0.04 0.97 1.09 2kkuA3 VAL 33 HG23 0.17 0.00 -0.07 -0.04 0.95 1.01 2kkuA3 TRP 34 H 0.65 0.08 0.13 -0.55 7.97 8.27 2kkuA3 TRP 34 HA 0.05 0.17 0.50 -0.75 4.62 4.59 2kkuA3 TRP 34 HB2 0.07 0.08 0.14 -0.04 3.23 3.47 2kkuA3 TRP 34 HB3 -0.18 -0.07 0.05 -0.04 3.23 2.99 2kkuA3 TRP 34 HD1 -0.15 -0.08 -0.03 -0.04 7.22 6.92 2kkuA3 TRP 34 HE1 -0.06 0.05 -0.00 -0.04 10.20 10.14 2kkuA3 TRP 34 HE3 0.02 0.04 0.01 -0.04 7.59 7.62 2kkuA3 TRP 34 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.39 2kkuA3 TRP 34 HZ3 0.00 0.02 0.00 -0.04 7.13 7.12 2kkuA3 TRP 34 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 2kkuA3 LYS 35 H -0.65 0.16 0.10 -0.55 8.42 7.48 2kkuA3 LYS 35 HA -0.03 0.15 0.27 -0.75 4.32 3.96 2kkuA3 LYS 35 HB2 -0.29 -0.00 0.10 -0.04 1.87 1.63 2kkuA3 LYS 35 HB3 -0.09 -0.00 0.01 -0.04 1.79 1.66 2kkuA3 LYS 35 HG2 -0.02 0.07 0.09 -0.04 1.46 1.56 2kkuA3 LYS 35 HG3 -0.07 0.01 0.04 -0.04 1.46 1.40 2kkuA3 LYS 35 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 2kkuA3 LYS 35 HD3 -0.09 -0.02 -0.00 -0.04 1.68 1.53 2kkuA3 LYS 35 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2kkuA3 LYS 35 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 2kkuA3 GLU 36 H 0.17 -0.05 -0.72 -0.55 8.60 7.45 2kkuA3 GLU 36 HA -0.02 0.09 0.26 -0.75 4.29 3.87 2kkuA3 GLU 36 HB2 -1.09 -0.02 -0.09 -0.04 2.09 0.85 2kkuA3 GLU 36 HB3 -0.35 0.05 -0.03 -0.04 1.99 1.62 2kkuA3 GLU 36 HG2 -0.08 -0.13 -0.05 -0.04 2.34 2.04 2kkuA3 GLU 36 HG3 -0.66 0.01 -0.03 -0.04 2.34 1.63 2kkuA3 LEU 37 H 0.16 0.20 -0.40 -0.55 8.37 7.79 2kkuA3 LEU 37 HA 0.18 -0.03 0.33 -0.75 4.35 4.07 2kkuA3 LEU 37 HB2 0.28 0.05 0.01 -0.04 1.64 1.95 2kkuA3 LEU 37 HB3 0.14 0.01 -0.05 -0.04 1.64 1.69 2kkuA3 LEU 37 HG 0.16 -0.04 -0.08 -0.04 1.64 1.64 2kkuA3 LEU 37 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.88 2kkuA3 LEU 37 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 2kkuA3 LYS 38 H 0.08 0.17 0.22 -0.55 8.42 8.33 2kkuA3 LYS 38 HA 0.05 0.13 0.59 -0.75 4.32 4.34 2kkuA3 LYS 38 HB2 0.03 0.00 -0.01 -0.04 1.87 1.86 2kkuA3 LYS 38 HB3 0.04 0.12 -0.23 -0.04 1.79 1.67 2kkuA3 LYS 38 HG2 0.02 0.03 -0.10 -0.04 1.46 1.38 2kkuA3 LYS 38 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.39 2kkuA3 LYS 38 HD2 0.02 -0.01 -0.26 -0.04 1.69 1.41 2kkuA3 LYS 38 HD3 0.03 -0.09 -0.91 -0.04 1.68 0.67 2kkuA3 LYS 38 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.86 2kkuA3 LYS 38 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 2kkuA3 PRO 39 HA 0.04 0.06 0.22 -0.51 4.44 4.25 2kkuA3 PRO 39 HB2 0.03 0.05 0.06 -0.04 2.28 2.39 2kkuA3 PRO 39 HB3 0.04 -0.10 -0.30 -0.04 2.02 1.62 2kkuA3 PRO 39 HG2 0.03 0.08 0.14 -0.04 2.03 2.24 2kkuA3 PRO 39 HG3 0.04 -0.02 0.09 -0.04 2.03 2.09 2kkuA3 PRO 39 HD2 0.04 0.15 0.17 -0.04 3.68 4.00 2kkuA3 PRO 39 HD3 0.04 0.09 0.10 -0.04 3.65 3.85 2kkuA3 GLY 40 H 0.04 0.28 0.32 -0.55 8.43 8.51 2kkuA3 GLY 40 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 2kkuA3 GLY 40 HA3 0.02 0.09 0.65 -0.51 4.01 4.27 2kkuA3 MET 41 H 0.04 0.11 0.29 -0.55 8.47 8.36 2kkuA3 MET 41 HA 0.02 0.29 0.79 -0.75 4.52 4.86 2kkuA3 MET 41 HB2 0.05 -0.05 0.23 -0.04 2.15 2.33 2kkuA3 MET 41 HB3 0.02 -0.09 0.38 -0.04 2.03 2.30 2kkuA3 MET 41 HG2 0.03 0.06 -0.06 -0.04 2.63 2.62 2kkuA3 MET 41 HG3 0.04 -0.00 -0.01 -0.04 2.56 2.54 2kkuA3 MET 41 HE3 0.19 -0.05 -0.19 -0.04 2.10 2.01 2kkuA3 LYS 42 H -0.01 0.39 0.49 -0.55 8.42 8.74 2kkuA3 LYS 42 HA 0.00 0.13 1.06 -0.75 4.32 4.76 2kkuA3 LYS 42 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.91 2kkuA3 LYS 42 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2kkuA3 LYS 42 HG2 -0.02 0.17 -0.19 -0.04 1.46 1.38 2kkuA3 LYS 42 HG3 -0.07 -0.16 -0.15 -0.04 1.46 1.04 2kkuA3 LYS 42 HD2 -0.02 -0.06 -0.13 -0.04 1.69 1.43 2kkuA3 LYS 42 HD3 -0.06 -0.03 -0.09 -0.04 1.68 1.46 2kkuA3 LYS 42 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 2kkuA3 LYS 42 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2kkuA3 PHE 43 H -0.04 0.64 0.07 -0.55 8.34 8.46 2kkuA3 PHE 43 HA -0.33 0.37 0.94 -0.75 4.62 4.85 2kkuA3 PHE 43 HB2 -0.25 -0.03 -0.25 -0.04 3.15 2.58 2kkuA3 PHE 43 HB3 -0.51 -0.05 0.00 -0.04 3.06 2.46 2kkuA3 PHE 43 HD2 -0.81 -0.01 -0.34 -0.04 7.28 6.08 2kkuA3 PHE 43 HE2 -0.54 0.00 -0.12 -0.04 7.38 6.67 2kkuA3 PHE 43 HZ -1.91 -0.02 -0.12 -0.04 7.32 5.23 2kkuA3 VAL 44 H -0.37 0.42 0.21 -0.55 8.24 7.94 2kkuA3 VAL 44 HA -0.38 0.03 0.91 -0.75 4.13 3.94 2kkuA3 VAL 44 HB -0.36 -0.06 0.15 -0.04 2.12 1.81 2kkuA3 VAL 44 HG13 -0.86 0.03 -0.11 -0.04 0.97 -0.01 2kkuA3 VAL 44 HG23 -0.21 -0.01 -0.02 -0.04 0.95 0.68 2kkuA3 PHE 45 H -0.25 0.30 0.10 -0.55 8.34 7.94 2kkuA3 PHE 45 HA -0.07 0.14 0.77 -0.75 4.62 4.70 2kkuA3 PHE 45 HB2 0.10 -0.12 0.05 -0.04 3.15 3.14 2kkuA3 PHE 45 HB3 0.01 0.11 0.04 -0.04 3.06 3.19 2kkuA3 PHE 45 HD2 -0.27 0.02 -0.17 -0.04 7.28 6.81 2kkuA3 PHE 45 HE2 -1.28 -0.01 -0.22 -0.04 7.38 5.83 2kkuA3 PHE 45 HZ -0.95 -0.07 -0.13 -0.04 7.32 6.13 2kkuA3 TYR 46 H -0.01 0.24 0.24 -0.55 8.29 8.20 2kkuA3 TYR 46 HA -0.08 0.20 0.90 -0.75 4.56 4.82 2kkuA3 TYR 46 HB2 -0.10 -0.10 0.02 -0.04 3.06 2.84 2kkuA3 TYR 46 HB3 -0.07 -0.09 -0.35 -0.04 2.98 2.43 2kkuA3 TYR 46 HD2 0.17 -0.08 -0.04 -0.04 7.15 7.16 2kkuA3 TYR 46 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 2kkuA3 GLN 47 H -1.09 0.53 0.35 -0.55 8.47 7.71 2kkuA3 GLN 47 HA -0.11 0.26 0.63 -0.75 4.36 4.40 2kkuA3 GLN 47 HB2 -0.06 0.09 -0.25 -0.04 2.15 1.89 2kkuA3 GLN 47 HB3 -0.15 -0.09 -0.16 -0.04 2.02 1.58 2kkuA3 GLN 47 HG2 -0.07 -0.08 0.02 -0.04 2.40 2.23 2kkuA3 GLN 47 HG3 -0.02 0.10 0.12 -0.04 2.39 2.55 2kkuA3 GLN 47 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 2kkuA3 GLN 47 HE22 -0.07 -0.02 -0.05 -0.04 7.69 7.52 2kkuA3 SER 48 H -0.07 0.15 0.14 -0.55 8.46 8.14 2kkuA3 SER 48 HA 0.05 0.01 0.33 -0.75 4.49 4.12 2kkuA3 SER 48 HB2 -0.12 0.27 0.04 -0.04 3.95 4.11 2kkuA3 SER 48 HB3 0.01 -0.15 0.20 -0.04 3.93 3.94 2kkuA3 HIS 49 H 0.16 0.08 0.16 -0.55 8.41 8.27 2kkuA3 HIS 49 HA 0.14 0.24 0.58 -0.75 4.63 4.83 2kkuA3 HIS 49 HB2 0.04 -0.04 0.06 -0.04 3.26 3.28 2kkuA3 HIS 49 HB3 0.05 -0.00 0.16 -0.04 3.20 3.37 2kkuA3 HIS 49 HD2 0.04 -0.09 -0.25 -0.04 6.97 6.63 2kkuA3 HIS 49 HE1 0.05 -0.07 -0.01 -0.04 7.75 7.68 2kkuA3 GLU 50 H 0.04 0.08 0.03 -0.55 8.60 8.20 2kkuA3 GLU 50 HA 0.05 0.07 0.40 -0.75 4.29 4.06 2kkuA3 GLU 50 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 2kkuA3 GLU 50 HB3 -0.00 0.30 0.10 -0.04 1.99 2.35 2kkuA3 GLU 50 HG2 0.01 -0.12 0.13 -0.04 2.34 2.32 2kkuA3 GLU 50 HG3 0.02 -0.01 0.10 -0.04 2.34 2.41 2kkuA3 ASP 51 H 0.03 0.07 0.13 -0.55 8.40 8.07 2kkuA3 ASP 51 HA 0.03 0.05 0.38 -0.75 4.63 4.34 2kkuA3 ASP 51 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 2kkuA3 ASP 51 HB3 0.01 -0.06 0.12 -0.04 2.70 2.72 2kkuA3 THR 52 H 0.00 0.03 -0.17 -0.55 8.28 7.59 2kkuA3 THR 52 HA -0.01 0.19 0.74 -0.75 4.39 4.56 2kkuA3 THR 52 HB -0.01 -0.04 -0.04 -0.04 4.32 4.20 2kkuA3 THR 52 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 2kkuA3 GLY 53 H 0.02 0.21 0.04 -0.55 8.43 8.16 2kkuA3 GLY 53 HA2 -0.13 0.03 0.33 -0.51 4.01 3.73 2kkuA3 GLY 53 HA3 -0.42 0.28 0.41 -0.51 4.01 3.76 2kkuA3 PHE 54 H 0.15 0.16 0.08 -0.55 8.34 8.17 2kkuA3 PHE 54 HA -0.06 0.19 1.03 -0.75 4.62 5.03 2kkuA3 PHE 54 HB2 0.05 0.13 0.20 -0.04 3.15 3.49 2kkuA3 PHE 54 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.04 2kkuA3 PHE 54 HD2 -0.01 0.00 -0.21 -0.04 7.28 7.02 2kkuA3 PHE 54 HE2 0.04 -0.05 -0.04 -0.04 7.38 7.29 2kkuA3 PHE 54 HZ -0.05 -0.14 0.00 -0.04 7.32 7.09 2kkuA3 VAL 55 H -0.03 0.42 0.09 -0.55 8.24 8.18 2kkuA3 VAL 55 HA -0.05 0.24 0.76 -0.75 4.13 4.33 2kkuA3 VAL 55 HB -0.08 -0.05 -0.06 -0.04 2.12 1.88 2kkuA3 VAL 55 HG13 0.11 0.03 -0.14 -0.04 0.97 0.93 2kkuA3 VAL 55 HG23 -0.49 -0.02 -0.05 -0.04 0.95 0.34 2kkuA3 GLY 56 H -0.01 0.48 0.25 -0.55 8.43 8.61 2kkuA3 GLY 56 HA2 0.29 -0.19 0.28 -0.51 4.01 3.88 2kkuA3 GLY 56 HA3 0.43 0.29 0.63 -0.51 4.01 4.85 2kkuA3 GLU 57 H 0.34 0.63 0.31 -0.55 8.60 9.34 2kkuA3 GLU 57 HA -0.11 -0.03 0.66 -0.75 4.29 4.05 2kkuA3 GLU 57 HB2 -0.13 -0.05 0.14 -0.04 2.09 2.01 2kkuA3 GLU 57 HB3 -0.28 0.04 0.02 -0.04 1.99 1.73 2kkuA3 GLU 57 HG2 0.28 -0.06 -0.07 -0.04 2.34 2.45 2kkuA3 GLU 57 HG3 0.12 0.08 -0.16 -0.04 2.34 2.33 2kkuA3 ALA 58 H -0.09 0.22 0.23 -0.55 8.40 8.22 2kkuA3 ALA 58 HA 0.10 0.29 0.43 -0.75 4.34 4.40 2kkuA3 ALA 58 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 2kkuA3 ARG 59 H 0.05 0.60 0.25 -0.55 8.46 8.80 2kkuA3 ARG 59 HA 0.03 0.08 1.08 -0.75 4.34 4.77 2kkuA3 ARG 59 HB2 0.04 -0.07 0.04 -0.04 1.90 1.86 2kkuA3 ARG 59 HB3 0.03 0.12 0.03 -0.04 1.80 1.94 2kkuA3 ARG 59 HG2 0.05 0.01 -0.29 -0.04 1.67 1.39 2kkuA3 ARG 59 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 2kkuA3 ARG 59 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 2kkuA3 ARG 59 HD3 0.02 0.04 0.17 -0.04 3.22 3.41 2kkuA3 ILE 60 H 0.04 0.36 0.06 -0.55 8.25 8.17 2kkuA3 ILE 60 HA 0.07 0.17 0.57 -0.75 4.18 4.23 2kkuA3 ILE 60 HB 0.06 -0.02 0.01 -0.04 1.89 1.90 2kkuA3 ILE 60 HG12 0.23 0.01 -0.11 -0.04 1.49 1.58 2kkuA3 ILE 60 HG13 0.17 -0.09 -0.34 -0.04 1.21 0.91 2kkuA3 ILE 60 HG23 0.08 -0.04 -0.18 -0.04 0.93 0.74 2kkuA3 ILE 60 HD13 0.04 0.01 -0.05 -0.04 0.88 0.85 2kkuA3 LYS 61 H 0.04 0.64 0.34 -0.55 8.42 8.88 2kkuA3 LYS 61 HA 0.03 0.10 0.76 -0.75 4.32 4.46 2kkuA3 LYS 61 HB2 0.02 -0.00 -0.21 -0.04 1.87 1.64 2kkuA3 LYS 61 HB3 0.03 -0.11 0.04 -0.04 1.79 1.71 2kkuA3 LYS 61 HG2 0.03 0.16 -0.42 -0.04 1.46 1.19 2kkuA3 LYS 61 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.21 2kkuA3 LYS 61 HD2 0.03 0.07 -0.08 -0.04 1.69 1.67 2kkuA3 LYS 61 HD3 0.03 0.01 -0.16 -0.04 1.68 1.52 2kkuA3 LYS 61 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2kkuA3 LYS 61 HE3 0.03 -0.07 0.00 -0.04 2.99 2.91 2kkuA3 ARG 62 H 0.04 0.13 0.12 -0.55 8.46 8.19 2kkuA3 ARG 62 HA 0.04 0.01 0.33 -0.75 4.34 3.96 2kkuA3 ARG 62 HB2 0.07 0.05 -0.01 -0.04 1.90 1.96 2kkuA3 ARG 62 HB3 0.05 0.03 0.13 -0.04 1.80 1.97 2kkuA3 ARG 62 HG2 0.05 -0.07 0.07 -0.04 1.67 1.68 2kkuA3 ARG 62 HG3 0.08 0.01 0.06 -0.04 1.67 1.78 2kkuA3 ARG 62 HD2 0.09 0.01 -0.01 -0.04 3.22 3.27 2kkuA3 ARG 62 HD3 0.06 0.02 0.02 -0.04 3.22 3.27 2kkuA3 VAL 63 H 0.04 0.10 0.13 -0.55 8.24 7.96 2kkuA3 VAL 63 HA -0.00 0.31 0.81 -0.75 4.13 4.50 2kkuA3 VAL 63 HB 0.03 -0.04 -0.13 -0.04 2.12 1.94 2kkuA3 VAL 63 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.86 2kkuA3 VAL 63 HG23 0.05 0.00 0.02 -0.04 0.95 0.98 2kkuA3 VAL 64 H -0.00 0.58 0.33 -0.55 8.24 8.60 2kkuA3 VAL 64 HA 0.12 0.10 0.73 -0.75 4.13 4.33 2kkuA3 VAL 64 HB 0.20 -0.05 0.16 -0.04 2.12 2.38 2kkuA3 VAL 64 HG13 0.31 -0.01 -0.18 -0.04 0.97 1.05 2kkuA3 VAL 64 HG23 0.28 0.04 -0.04 -0.04 0.95 1.19 2kkuA3 LEU 65 H 0.13 0.21 0.16 -0.55 8.37 8.32 2kkuA3 LEU 65 HA 0.22 0.20 0.83 -0.75 4.35 4.84 2kkuA3 LEU 65 HB2 0.09 -0.02 0.14 -0.04 1.64 1.81 2kkuA3 LEU 65 HB3 0.11 0.03 -0.01 -0.04 1.64 1.72 2kkuA3 LEU 65 HG 0.07 0.09 -0.11 -0.04 1.64 1.66 2kkuA3 LEU 65 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 2kkuA3 LEU 65 HD23 0.07 0.00 -0.20 -0.04 0.89 0.72 2kkuA3 SER 66 H 0.43 0.69 0.18 -0.55 8.46 9.21 2kkuA3 SER 66 HA 0.06 0.06 0.58 -0.75 4.49 4.43 2kkuA3 SER 66 HB2 -0.01 0.11 -0.14 -0.04 3.95 3.87 2kkuA3 SER 66 HB3 -0.49 0.03 -0.10 -0.04 3.93 3.33 2kkuA3 GLU 67 H 0.02 0.19 0.13 -0.55 8.60 8.39 2kkuA3 GLU 67 HA 0.20 0.09 0.66 -0.75 4.29 4.49 2kkuA3 GLU 67 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 2kkuA3 GLU 67 HB3 0.06 0.03 -0.02 -0.04 1.99 2.02 2kkuA3 GLU 67 HG2 0.08 0.05 -0.22 -0.04 2.34 2.20 2kkuA3 GLU 67 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.31 2kkuA3 ASN 68 H -0.17 0.03 -0.28 -0.55 8.53 7.56 2kkuA3 ASN 68 HA -0.31 0.29 0.89 -0.75 4.76 4.87 2kkuA3 ASN 68 HB2 -0.24 -0.04 0.10 -0.04 2.88 2.67 2kkuA3 ASN 68 HB3 -0.23 -0.07 0.05 -0.04 2.79 2.50 2kkuA3 ASN 68 HD21 -0.11 -0.02 0.00 -0.04 7.03 6.86 2kkuA3 ASN 68 HD22 -0.07 0.07 -0.02 -0.04 7.74 7.68 2kkuA3 PRO 69 HA -0.58 0.15 0.38 -0.51 4.44 3.87 2kkuA3 PRO 69 HB2 -0.48 -0.00 -0.03 -0.04 2.28 1.72 2kkuA3 PRO 69 HB3 -1.67 0.09 0.04 -0.04 2.02 0.44 2kkuA3 PRO 69 HG2 -0.57 -0.01 0.05 -0.04 2.03 1.46 2kkuA3 PRO 69 HG3 -1.58 0.12 0.05 -0.04 2.03 0.57 2kkuA3 PRO 69 HD2 -0.57 0.08 0.29 -0.04 3.68 3.44 2kkuA3 PRO 69 HD3 -1.59 0.32 0.14 -0.04 3.65 2.47 2kkuA3 MET 70 H -0.35 0.14 -0.40 -0.55 8.47 7.32 2kkuA3 MET 70 HA 0.21 0.07 0.28 -0.75 4.52 4.33 2kkuA3 MET 70 HB2 -0.14 0.04 -0.00 -0.04 2.15 2.01 2kkuA3 MET 70 HB3 -0.05 0.05 0.03 -0.04 2.03 2.02 2kkuA3 MET 70 HG2 -0.06 0.01 0.00 -0.04 2.63 2.55 2kkuA3 MET 70 HG3 -0.16 -0.04 0.02 -0.04 2.56 2.34 2kkuA3 MET 70 HE3 -0.13 0.01 0.01 -0.04 2.10 1.95 2kkuA3 GLN 71 H -0.41 0.26 -0.42 -0.55 8.47 7.36 2kkuA3 GLN 71 HA -0.15 0.10 0.45 -0.75 4.36 4.01 2kkuA3 GLN 71 HB2 -0.49 0.18 0.02 -0.04 2.15 1.83 2kkuA3 GLN 71 HB3 -0.19 0.05 0.02 -0.04 2.02 1.86 2kkuA3 GLN 71 HG2 -0.14 0.03 -0.01 -0.04 2.40 2.24 2kkuA3 GLN 71 HG3 -0.22 -0.10 0.00 -0.04 2.39 2.03 2kkuA3 GLN 71 HE21 -0.11 0.02 -0.01 -0.04 6.97 6.82 2kkuA3 GLN 71 HE22 -0.07 0.03 0.02 -0.04 7.69 7.62 2kkuA3 PHE 72 H -0.59 0.29 -0.41 -0.55 8.34 7.08 2kkuA3 PHE 72 HA 0.02 0.13 0.53 -0.75 4.62 4.55 2kkuA3 PHE 72 HB2 -0.70 0.17 0.04 -0.04 3.15 2.62 2kkuA3 PHE 72 HB3 -0.21 -0.02 0.04 -0.04 3.06 2.83 2kkuA3 PHE 72 HD2 -0.09 -0.00 -0.08 -0.04 7.28 7.06 2kkuA3 PHE 72 HE2 0.14 -0.03 -0.32 -0.04 7.38 7.12 2kkuA3 PHE 72 HZ 0.11 0.11 -0.36 -0.04 7.32 7.13 2kkuA3 PHE 73 H -0.14 0.23 -0.37 -0.55 8.34 7.51 2kkuA3 PHE 73 HA 0.03 -0.01 0.72 -0.75 4.62 4.61 2kkuA3 PHE 73 HB2 -0.07 0.14 0.12 -0.04 3.15 3.30 2kkuA3 PHE 73 HB3 -0.06 -0.06 0.10 -0.04 3.06 3.00 2kkuA3 PHE 73 HD2 -0.11 -0.00 0.00 -0.04 7.28 7.13 2kkuA3 PHE 73 HE2 -0.22 0.14 -0.20 -0.04 7.38 7.06 2kkuA3 PHE 73 HZ -0.22 -0.00 -0.20 -0.04 7.32 6.85 2kkuA3 GLU 74 H 0.02 0.24 -0.12 -0.55 8.60 8.20 2kkuA3 GLU 74 HA 0.01 0.13 0.59 -0.75 4.29 4.27 2kkuA3 GLU 74 HB2 -0.03 0.02 0.05 -0.04 2.09 2.08 2kkuA3 GLU 74 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 2kkuA3 GLU 74 HG2 -0.07 -0.07 0.17 -0.04 2.34 2.33 2kkuA3 GLU 74 HG3 -0.07 0.08 -0.17 -0.04 2.34 2.14 2kkuA3 THR 75 H -0.05 0.11 -0.32 -0.55 8.28 7.47 2kkuA3 THR 75 HA -0.18 0.14 0.64 -0.75 4.39 4.23 2kkuA3 THR 75 HB -0.27 -0.05 0.14 -0.04 4.32 4.09 2kkuA3 THR 75 HG23 -0.67 -0.01 -0.08 -0.04 1.22 0.43 2kkuA3 PHE 76 H 0.04 0.22 -0.17 -0.55 8.34 7.87 2kkuA3 PHE 76 HA -0.00 0.20 0.74 -0.75 4.62 4.80 2kkuA3 PHE 76 HB2 -0.05 0.11 0.24 -0.04 3.15 3.41 2kkuA3 PHE 76 HB3 -0.03 -0.11 -0.01 -0.04 3.06 2.87 2kkuA3 PHE 76 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 2kkuA3 PHE 76 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 2kkuA3 PHE 76 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 2kkuA3 GLY 77 H 0.21 0.41 0.30 -0.55 8.43 8.80 2kkuA3 GLY 77 HA2 0.33 -0.09 0.51 -0.51 4.01 4.26 2kkuA3 GLY 77 HA3 0.13 0.22 0.53 -0.51 4.01 4.38 2kkuA3 ASP 78 H 0.06 0.46 0.40 -0.55 8.40 8.77 2kkuA3 ASP 78 HA 0.01 0.03 0.38 -0.75 4.63 4.29 2kkuA3 ASP 78 HB2 0.02 -0.04 0.15 -0.04 2.71 2.79 2kkuA3 ASP 78 HB3 0.03 0.07 0.11 -0.04 2.70 2.88 2kkuA3 ARG 79 H 0.08 0.09 -0.55 -0.55 8.46 7.53 2kkuA3 ARG 79 HA -0.02 0.20 0.49 -0.75 4.34 4.25 2kkuA3 ARG 79 HB2 0.11 -0.13 -0.07 -0.04 1.90 1.77 2kkuA3 ARG 79 HB3 -0.06 0.02 -0.11 -0.04 1.80 1.61 2kkuA3 ARG 79 HG2 0.13 0.01 -0.01 -0.04 1.67 1.77 2kkuA3 ARG 79 HG3 0.25 -0.00 -0.02 -0.04 1.67 1.85 2kkuA3 ARG 79 HD2 0.03 0.08 -0.02 -0.04 3.22 3.28 2kkuA3 ARG 79 HD3 0.03 0.03 -0.07 -0.04 3.22 3.16 2kkuA3 VAL 80 H 0.01 0.03 -0.40 -0.55 8.24 7.33 2kkuA3 VAL 80 HA -0.15 0.04 0.48 -0.75 4.13 3.74 2kkuA3 VAL 80 HB 0.06 0.28 0.14 -0.04 2.12 2.57 2kkuA3 VAL 80 HG13 -0.29 -0.06 0.09 -0.04 0.97 0.66 2kkuA3 VAL 80 HG23 -0.14 -0.07 -0.00 -0.04 0.95 0.70 2kkuA3 PHE 81 H -0.03 0.27 0.25 -0.55 8.34 8.28 2kkuA3 PHE 81 HA -0.29 0.10 0.39 -0.75 4.62 4.06 2kkuA3 PHE 81 HB2 -0.12 0.13 0.12 -0.04 3.15 3.23 2kkuA3 PHE 81 HB3 -0.56 -0.01 0.09 -0.04 3.06 2.53 2kkuA3 PHE 81 HD2 0.04 0.05 0.03 -0.04 7.28 7.36 2kkuA3 PHE 81 HE2 -0.19 -0.07 0.08 -0.04 7.38 7.16 2kkuA3 PHE 81 HZ -0.17 0.08 0.03 -0.04 7.32 7.21 2kkuA3 LEU 82 H -0.81 0.03 -0.11 -0.55 8.37 6.94 2kkuA3 LEU 82 HA -1.03 0.20 0.82 -0.75 4.35 3.58 2kkuA3 LEU 82 HB2 -0.69 -0.09 0.10 -0.04 1.64 0.92 2kkuA3 LEU 82 HB3 -0.79 -0.01 -0.06 -0.04 1.64 0.74 2kkuA3 LEU 82 HG -0.32 0.09 -0.27 -0.04 1.64 1.11 2kkuA3 LEU 82 HD13 -0.21 -0.02 -0.20 -0.04 0.93 0.46 2kkuA3 LEU 82 HD23 -0.93 -0.01 -0.02 -0.04 0.89 -0.10 2kkuA3 THR 83 H -0.49 0.04 0.13 -0.55 8.28 7.42 2kkuA3 THR 83 HA -0.40 0.35 0.83 -0.75 4.39 4.42 2kkuA3 THR 83 HB -0.19 0.22 0.02 -0.04 4.32 4.33 2kkuA3 THR 83 HG23 -0.19 -0.06 0.02 -0.04 1.22 0.94 2kkuA3 LYS 84 H -0.66 0.27 0.15 -0.55 8.42 7.63 2kkuA3 LYS 84 HA -1.15 0.10 0.37 -0.75 4.32 2.88 2kkuA3 LYS 84 HB2 -0.41 0.06 0.13 -0.04 1.87 1.61 2kkuA3 LYS 84 HB3 -0.28 0.04 0.09 -0.04 1.79 1.60 2kkuA3 LYS 84 HG2 -0.18 -0.00 -0.07 -0.04 1.46 1.17 2kkuA3 LYS 84 HG3 -0.15 -0.03 0.05 -0.04 1.46 1.29 2kkuA3 LYS 84 HD2 -0.09 0.04 -0.03 -0.04 1.69 1.57 2kkuA3 LYS 84 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 2kkuA3 LYS 84 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 2kkuA3 LYS 84 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2kkuA3 ASP 85 H -0.28 0.10 -0.18 -0.55 8.40 7.50 2kkuA3 ASP 85 HA -0.11 0.12 0.47 -0.75 4.63 4.36 2kkuA3 ASP 85 HB2 -0.10 -0.03 0.04 -0.04 2.71 2.58 2kkuA3 ASP 85 HB3 -0.05 0.08 0.00 -0.04 2.70 2.69 2kkuA3 GLU 86 H -0.22 0.05 -0.24 -0.55 8.60 7.65 2kkuA3 GLU 86 HA 0.01 0.11 0.43 -0.75 4.29 4.09 2kkuA3 GLU 86 HB2 -0.32 0.11 0.11 -0.04 2.09 1.95 2kkuA3 GLU 86 HB3 -0.07 0.05 0.06 -0.04 1.99 1.99 2kkuA3 GLU 86 HG2 -0.19 -0.11 0.09 -0.04 2.34 2.09 2kkuA3 GLU 86 HG3 -0.46 0.06 0.10 -0.04 2.34 2.00 2kkuA3 LEU 87 H -0.27 0.33 -0.29 -0.55 8.37 7.59 2kkuA3 LEU 87 HA 0.07 0.08 0.46 -0.75 4.35 4.20 2kkuA3 LEU 87 HB2 -0.05 0.02 0.00 -0.04 1.64 1.57 2kkuA3 LEU 87 HB3 -0.23 0.14 0.16 -0.04 1.64 1.67 2kkuA3 LEU 87 HG -0.02 0.02 -0.35 -0.04 1.64 1.25 2kkuA3 LEU 87 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 2kkuA3 LEU 87 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 2kkuA3 LYS 88 H -0.08 0.48 -0.08 -0.55 8.42 8.18 2kkuA3 LYS 88 HA 0.01 0.04 0.31 -0.75 4.32 3.93 2kkuA3 LYS 88 HB2 -0.02 0.01 0.06 -0.04 1.87 1.87 2kkuA3 LYS 88 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.80 2kkuA3 LYS 88 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.33 2kkuA3 LYS 88 HG3 -0.07 0.07 0.30 -0.04 1.46 1.72 2kkuA3 LYS 88 HD2 -0.03 -0.03 0.06 -0.04 1.69 1.65 2kkuA3 LYS 88 HD3 -0.01 0.03 -0.15 -0.04 1.68 1.52 2kkuA3 LYS 88 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2kkuA3 LYS 88 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2kkuA3 GLU 89 H 0.03 0.46 -0.14 -0.55 8.60 8.40 2kkuA3 GLU 89 HA 0.05 0.06 0.50 -0.75 4.29 4.15 2kkuA3 GLU 89 HB2 0.09 -0.00 0.03 -0.04 2.09 2.17 2kkuA3 GLU 89 HB3 0.05 0.02 0.10 -0.04 1.99 2.12 2kkuA3 GLU 89 HG2 0.06 0.10 0.20 -0.04 2.34 2.67 2kkuA3 GLU 89 HG3 0.16 0.09 -0.00 -0.04 2.34 2.55 2kkuA3 TYR 90 H 0.20 0.30 -0.37 -0.55 8.29 7.88 2kkuA3 TYR 90 HA 0.12 0.02 0.35 -0.75 4.56 4.30 2kkuA3 TYR 90 HB2 0.12 0.07 0.18 -0.04 3.06 3.38 2kkuA3 TYR 90 HB3 0.11 0.15 0.25 -0.04 2.98 3.45 2kkuA3 TYR 90 HD2 0.19 0.00 -0.02 -0.04 7.15 7.28 2kkuA3 TYR 90 HE2 0.18 0.00 -0.04 -0.04 6.85 6.95 2kkuA3 MET 91 H 0.15 0.46 -0.17 -0.55 8.47 8.37 2kkuA3 MET 91 HA -0.03 0.07 0.50 -0.75 4.52 4.31 2kkuA3 MET 91 HB2 0.07 0.08 0.12 -0.04 2.15 2.37 2kkuA3 MET 91 HB3 0.07 -0.01 0.05 -0.04 2.03 2.10 2kkuA3 MET 91 HG2 0.28 -0.01 0.01 -0.04 2.63 2.87 2kkuA3 MET 91 HG3 0.24 0.20 0.03 -0.04 2.56 2.99 2kkuA3 MET 91 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 2kkuA3 LYS 92 H 0.04 0.41 -0.18 -0.55 8.42 8.13 2kkuA3 LYS 92 HA -0.01 0.04 0.58 -0.75 4.32 4.17 2kkuA3 LYS 92 HB2 0.02 0.12 0.15 -0.04 1.87 2.12 2kkuA3 LYS 92 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 2kkuA3 LYS 92 HG2 0.01 0.35 0.16 -0.04 1.46 1.93 2kkuA3 LYS 92 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 2kkuA3 LYS 92 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2kkuA3 LYS 92 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2kkuA3 LYS 92 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 2kkuA3 LYS 92 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.97 2kkuA3 SER 93 H 0.03 0.36 -0.38 -0.55 8.46 7.92 2kkuA3 SER 93 HA 0.10 0.04 0.50 -0.75 4.49 4.37 2kkuA3 SER 93 HB2 0.05 0.21 0.15 -0.04 3.95 4.32 2kkuA3 SER 93 HB3 0.27 -0.05 0.06 -0.04 3.93 4.17 2kkuA3 GLN 94 H -0.04 0.27 -0.43 -0.55 8.47 7.72 2kkuA3 GLN 94 HA 0.03 0.11 0.34 -0.75 4.36 4.08 2kkuA3 GLN 94 HB2 -0.03 0.16 0.06 -0.04 2.15 2.29 2kkuA3 GLN 94 HB3 -0.02 -0.07 -0.03 -0.04 2.02 1.85 2kkuA3 GLN 94 HG2 -0.29 0.30 0.18 -0.04 2.40 2.55 2kkuA3 GLN 94 HG3 -0.17 -0.06 0.00 -0.04 2.39 2.13 2kkuA3 GLN 94 HE21 -1.26 0.18 -0.01 -0.04 6.97 5.83 2kkuA3 GLN 94 HE22 -0.32 -0.05 -0.05 -0.04 7.69 7.23 2kkuA3 GLU 95 H -0.03 0.24 -0.26 -0.55 8.60 8.00 2kkuA3 GLU 95 HA -0.02 -0.00 0.62 -0.75 4.29 4.13 2kkuA3 GLU 95 HB2 -0.04 0.01 0.07 -0.04 2.09 2.08 2kkuA3 GLU 95 HB3 -0.02 0.01 0.10 -0.04 1.99 2.03 2kkuA3 GLU 95 HG2 -0.04 0.03 0.20 -0.04 2.34 2.49 2kkuA3 GLU 95 HG3 -0.08 0.06 -0.03 -0.04 2.34 2.25 2kkuA3 ARG 96 H -0.13 0.27 -0.15 -0.55 8.46 7.89 2kkuA3 ARG 96 HA -0.30 0.13 0.64 -0.75 4.34 4.05 2kkuA3 ARG 96 HB2 -0.68 -0.04 0.11 -0.04 1.90 1.24 2kkuA3 ARG 96 HB3 -0.29 -0.00 0.10 -0.04 1.80 1.57 2kkuA3 ARG 96 HG2 -0.22 0.11 0.25 -0.04 1.67 1.78 2kkuA3 ARG 96 HG3 -1.20 0.04 -0.13 -0.04 1.67 0.34 2kkuA3 ARG 96 HD2 -0.15 -0.01 -0.05 -0.04 3.22 2.97 2kkuA3 ARG 96 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 2kkuA3 TRP 97 H -0.03 0.19 -0.34 -0.55 7.97 7.24 2kkuA3 TRP 97 HA 0.01 0.15 0.73 -0.75 4.62 4.75 2kkuA3 TRP 97 HB2 0.00 0.18 0.14 -0.04 3.23 3.51 2kkuA3 TRP 97 HB3 0.01 -0.07 0.20 -0.04 3.23 3.33 2kkuA3 TRP 97 HD1 0.01 0.02 0.05 -0.04 7.22 7.27 2kkuA3 TRP 97 HE1 0.02 -0.05 -0.02 -0.04 10.20 10.11 2kkuA3 TRP 97 HE3 0.01 -0.00 0.10 -0.04 7.59 7.66 2kkuA3 TRP 97 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.36 2kkuA3 TRP 97 HZ3 0.01 -0.03 0.03 -0.04 7.13 7.10 2kkuA3 TRP 97 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 2kkuA3 GLY 98 H 0.04 0.28 -0.37 -0.55 8.43 7.82 2kkuA3 GLY 98 HA2 0.09 0.07 0.45 -0.51 4.01 4.11 2kkuA3 GLY 98 HA3 0.07 0.08 0.37 -0.51 4.01 4.02 2kkuA3 ARG 99 H 0.04 0.15 0.13 -0.55 8.46 8.23 2kkuA3 ARG 99 HA 0.01 0.23 0.60 -0.75 4.34 4.42 2kkuA3 ARG 99 HB2 0.02 0.05 0.19 -0.04 1.90 2.11 2kkuA3 ARG 99 HB3 0.02 0.03 0.07 -0.04 1.80 1.89 2kkuA3 ARG 99 HG2 0.03 0.04 0.06 -0.04 1.67 1.76 2kkuA3 ARG 99 HG3 0.03 -0.05 0.12 -0.04 1.67 1.72 2kkuA3 ARG 99 HD2 0.02 0.03 0.03 -0.04 3.22 3.26 2kkuA3 ARG 99 HD3 0.02 -0.20 -0.10 -0.04 3.22 2.89 2kkuA3 ARG 100 H 0.01 0.29 -0.58 -0.55 8.46 7.63 2kkuA3 ARG 100 HA 0.00 0.04 0.13 -0.75 4.34 3.76 2kkuA3 ARG 100 HB2 0.01 0.21 0.06 -0.04 1.90 2.14 2kkuA3 ARG 100 HB3 0.01 -0.08 0.11 -0.04 1.80 1.79 2kkuA3 ARG 100 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2kkuA3 ARG 100 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.63 2kkuA3 ARG 100 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 2kkuA3 ARG 100 HD3 -0.01 -0.05 -0.30 -0.04 3.22 2.81 2kkuA3 ARG 101 H 0.02 0.01 -0.84 -0.55 8.46 7.10 2kkuA3 ARG 101 HA 0.02 0.01 0.26 -0.75 4.34 3.88 2kkuA3 ARG 101 HB2 0.03 0.12 0.34 -0.04 1.90 2.35 2kkuA3 ARG 101 HB3 0.03 0.01 -0.04 -0.04 1.80 1.76 2kkuA3 ARG 101 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 2kkuA3 ARG 101 HG3 0.02 -0.04 -0.28 -0.04 1.67 1.33 2kkuA3 ARG 101 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 2kkuA3 ARG 101 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2kkuA3 GLU 102 H 0.03 0.50 -0.44 -0.55 8.60 8.14 2kkuA3 GLU 102 HA 0.02 0.00 0.27 -0.75 4.29 3.83 2kkuA3 GLU 102 HB2 0.01 0.15 0.04 -0.04 2.09 2.26 2kkuA3 GLU 102 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2kkuA3 GLU 102 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 2kkuA3 GLU 102 HG3 0.01 0.02 -0.27 -0.04 2.34 2.06 2kkuA3 SER 103 H 0.04 0.09 0.03 -0.55 8.46 8.08 2kkuA3 SER 103 HA 0.03 0.09 0.69 -0.75 4.49 4.55 2kkuA3 SER 103 HB2 0.05 -0.05 0.03 -0.04 3.95 3.94 2kkuA3 SER 103 HB3 0.06 -0.01 0.14 -0.04 3.93 4.08 2kkuA3 LYS 104 H 0.02 0.16 0.15 -0.55 8.42 8.20 2kkuA3 LYS 104 HA 0.02 0.06 0.33 -0.75 4.32 3.97 2kkuA3 LYS 104 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2kkuA3 LYS 104 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2kkuA3 LYS 104 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 2kkuA3 LYS 104 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 2kkuA3 LYS 104 HD2 0.01 0.03 0.10 -0.04 1.69 1.79 2kkuA3 LYS 104 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2kkuA3 LYS 104 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2kkuA3 LYS 104 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2kkuA3 LYS 105 H 0.02 0.02 -0.09 -0.55 8.42 7.82 2kkuA3 LYS 105 HA 0.02 0.14 0.79 -0.75 4.32 4.52 2kkuA3 LYS 105 HB2 0.02 -0.04 0.03 -0.04 1.87 1.83 2kkuA3 LYS 105 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 2kkuA3 LYS 105 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2kkuA3 LYS 105 HG3 0.03 -0.06 0.12 -0.04 1.46 1.51 2kkuA3 LYS 105 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2kkuA3 LYS 105 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2kkuA3 LYS 105 HE2 0.02 -0.07 0.10 -0.04 2.99 2.99 2kkuA3 LYS 105 HE3 0.02 0.10 0.12 -0.04 2.99 3.19 2kkuA3 LYS 106 H 0.04 0.06 0.08 -0.55 8.42 8.05 2kkuA3 LYS 106 HA 0.09 0.12 0.60 -0.75 4.32 4.37 2kkuA3 LYS 106 HB2 0.09 0.06 0.10 -0.04 1.87 2.08 2kkuA3 LYS 106 HB3 0.05 -0.00 0.09 -0.04 1.79 1.88 2kkuA3 LYS 106 HG2 0.07 0.01 -0.38 -0.04 1.46 1.12 2kkuA3 LYS 106 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.35 2kkuA3 LYS 106 HD2 0.03 -0.08 0.11 -0.04 1.69 1.71 2kkuA3 LYS 106 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 2kkuA3 LYS 106 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2kkuA3 LYS 106 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 2kkuA3 LYS 107 H 0.21 0.15 0.17 -0.55 8.42 8.39 2kkuA3 LYS 107 HA 0.07 0.16 0.78 -0.75 4.32 4.57 2kkuA3 LYS 107 HB2 0.10 -0.02 0.04 -0.04 1.87 1.95 2kkuA3 LYS 107 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.65 2kkuA3 LYS 107 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.37 2kkuA3 LYS 107 HG3 -0.13 0.03 -0.03 -0.04 1.46 1.29 2kkuA3 LYS 107 HD2 -0.22 0.04 -0.38 -0.04 1.69 1.09 2kkuA3 LYS 107 HD3 -0.02 -0.21 -0.04 -0.04 1.68 1.37 2kkuA3 LYS 107 HE2 -0.06 0.01 0.03 -0.04 2.99 2.93 2kkuA3 LYS 107 HE3 -0.04 -0.12 0.02 -0.04 2.99 2.81 2kkuA3 LEU 108 H 0.07 0.20 0.04 -0.55 8.37 8.13 2kkuA3 LEU 108 HA 0.19 -0.03 0.57 -0.75 4.35 4.33 2kkuA3 LEU 108 HB2 0.07 -0.01 0.04 -0.04 1.64 1.70 2kkuA3 LEU 108 HB3 0.05 0.03 0.10 -0.04 1.64 1.79 2kkuA3 LEU 108 HG 0.06 0.01 -0.07 -0.04 1.64 1.59 2kkuA3 LEU 108 HD13 0.11 0.08 -0.26 -0.04 0.93 0.82 2kkuA3 LEU 108 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 2kkuA3 TRP 109 H 0.52 0.25 0.09 -0.55 7.97 8.28 2kkuA3 TRP 109 HA 0.11 0.01 0.76 -0.75 4.62 4.76 2kkuA3 TRP 109 HB2 0.20 0.15 -0.08 -0.04 3.23 3.47 2kkuA3 TRP 109 HB3 0.37 -0.03 0.01 -0.04 3.23 3.54 2kkuA3 TRP 109 HD1 0.05 0.36 -0.05 -0.04 7.22 7.54 2kkuA3 TRP 109 HE1 0.05 -0.02 0.05 -0.04 10.20 10.24 2kkuA3 TRP 109 HE3 0.13 0.02 -0.24 -0.04 7.59 7.47 2kkuA3 TRP 109 HZ2 0.10 0.02 0.01 -0.04 7.44 7.52 2kkuA3 TRP 109 HZ3 0.09 -0.00 -0.12 -0.04 7.13 7.06 2kkuA3 TRP 109 HH2 0.20 0.01 -0.04 -0.04 7.19 7.33 2kkuA3 MET 110 H 0.26 0.61 0.40 -0.55 8.47 9.20 2kkuA3 MET 110 HA 0.10 0.23 0.91 -0.75 4.52 5.01 2kkuA3 MET 110 HB2 0.02 0.02 -0.10 -0.04 2.15 2.04 2kkuA3 MET 110 HB3 0.07 0.08 -0.18 -0.04 2.03 1.97 2kkuA3 MET 110 HG2 0.03 -0.13 0.10 -0.04 2.63 2.59 2kkuA3 MET 110 HG3 0.01 -0.11 0.13 -0.04 2.56 2.55 2kkuA3 MET 110 HE3 0.09 0.01 -0.11 -0.04 2.10 2.05 2kkuA3 ALA 111 H -0.28 0.58 0.16 -0.55 8.40 8.32 2kkuA3 ALA 111 HA -0.46 0.10 0.81 -0.75 4.34 4.03 2kkuA3 ALA 111 HB3 -1.00 -0.01 0.04 -0.04 1.41 0.40 2kkuA3 ILE 112 H -0.08 0.58 0.08 -0.55 8.25 8.28 2kkuA3 ILE 112 HA -0.00 0.08 0.60 -0.75 4.18 4.11 2kkuA3 ILE 112 HB 0.21 -0.05 0.13 -0.04 1.89 2.13 2kkuA3 ILE 112 HG12 0.12 -0.01 -0.10 -0.04 1.49 1.46 2kkuA3 ILE 112 HG13 0.11 0.04 0.00 -0.04 1.21 1.33 2kkuA3 ILE 112 HG23 0.16 0.04 -0.12 -0.04 0.93 0.96 2kkuA3 ILE 112 HD13 0.39 -0.02 -0.07 -0.04 0.88 1.13 2kkuA3 GLU 113 H -0.03 0.38 0.06 -0.55 8.60 8.46 2kkuA3 GLU 113 HA -0.18 0.10 0.66 -0.75 4.29 4.11 2kkuA3 GLU 113 HB2 -0.06 0.34 0.02 -0.04 2.09 2.35 2kkuA3 GLU 113 HB3 -0.01 -0.23 -0.24 -0.04 1.99 1.48 2kkuA3 GLU 113 HG2 -0.16 -0.01 -0.03 -0.04 2.34 2.10 2kkuA3 GLU 113 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.24 2kkuA3 LEU 114 H -0.06 0.57 0.31 -0.55 8.37 8.65 2kkuA3 LEU 114 HA 0.03 0.24 0.93 -0.75 4.35 4.79 2kkuA3 LEU 114 HB2 0.07 0.06 -0.02 -0.04 1.64 1.71 2kkuA3 LEU 114 HB3 0.10 -0.01 -0.06 -0.04 1.64 1.64 2kkuA3 LEU 114 HG -0.02 -0.03 -0.15 -0.04 1.64 1.39 2kkuA3 LEU 114 HD13 -0.04 0.03 -0.21 -0.04 0.93 0.66 2kkuA3 LEU 114 HD23 -0.00 -0.03 -0.43 -0.04 0.89 0.38 2kkuA3 GLU 115 H 0.04 0.58 0.31 -0.55 8.60 8.98 2kkuA3 GLU 115 HA 0.03 0.19 0.83 -0.75 4.29 4.59 2kkuA3 GLU 115 HB2 0.03 -0.05 0.17 -0.04 2.09 2.20 2kkuA3 GLU 115 HB3 0.03 0.00 -0.06 -0.04 1.99 1.92 2kkuA3 GLU 115 HG2 0.03 0.12 -0.05 -0.04 2.34 2.40 2kkuA3 GLU 115 HG3 0.04 -0.01 -0.27 -0.04 2.34 2.06 2kkuA3 ASP 116 H 0.04 0.19 0.20 -0.55 8.40 8.28 2kkuA3 ASP 116 HA 0.05 0.07 0.35 -0.75 4.63 4.34 2kkuA3 ASP 116 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 2kkuA3 ASP 116 HB3 0.05 0.04 -0.10 -0.04 2.70 2.65 2kkuA3 VAL 117 H 0.06 0.27 -0.03 -0.55 8.24 7.99 2kkuA3 VAL 117 HA 0.15 0.13 0.76 -0.75 4.13 4.41 2kkuA3 VAL 117 HB 0.03 0.02 0.14 -0.04 2.12 2.28 2kkuA3 VAL 117 HG13 -0.17 -0.03 -0.24 -0.04 0.97 0.48 2kkuA3 VAL 117 HG23 0.04 -0.00 -0.15 -0.04 0.95 0.79 2kkuA3 LYS 118 H 0.19 0.30 0.31 -0.55 8.42 8.67 2kkuA3 LYS 118 HA 0.16 0.07 0.59 -0.75 4.32 4.38 2kkuA3 LYS 118 HB2 0.18 0.09 0.08 -0.04 1.87 2.18 2kkuA3 LYS 118 HB3 0.35 -0.11 -0.05 -0.04 1.79 1.93 2kkuA3 LYS 118 HG2 0.13 -0.02 -0.04 -0.04 1.46 1.49 2kkuA3 LYS 118 HG3 0.10 -0.01 0.02 -0.04 1.46 1.52 2kkuA3 LYS 118 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2kkuA3 LYS 118 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 2kkuA3 LYS 118 HE2 0.10 0.14 -0.04 -0.04 2.99 3.15 2kkuA3 LYS 118 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.97 2kkuA3 LYS 119 H 0.14 0.15 0.15 -0.55 8.42 8.31 2kkuA3 LYS 119 HA 0.14 0.25 1.02 -0.75 4.32 4.98 2kkuA3 LYS 119 HB2 0.07 -0.02 0.14 -0.04 1.87 2.02 2kkuA3 LYS 119 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2kkuA3 LYS 119 HG2 0.14 0.03 -0.07 -0.04 1.46 1.52 2kkuA3 LYS 119 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.36 2kkuA3 LYS 119 HD2 -0.69 0.22 0.11 -0.04 1.69 1.29 2kkuA3 LYS 119 HD3 -0.79 -0.09 -0.02 -0.04 1.68 0.74 2kkuA3 LYS 119 HE2 -0.16 -0.10 -0.07 -0.04 2.99 2.62 2kkuA3 LYS 119 HE3 -0.11 -0.06 -0.36 -0.04 2.99 2.42 2kkuA3 TYR 120 H 0.29 0.36 -0.02 -0.55 8.29 8.37 2kkuA3 TYR 120 HA 0.04 -0.02 0.72 -0.75 4.56 4.54 2kkuA3 TYR 120 HB2 0.07 -0.06 -0.51 -0.04 3.06 2.52 2kkuA3 TYR 120 HB3 0.11 0.19 0.00 -0.04 2.98 3.25 2kkuA3 TYR 120 HD2 0.17 -0.03 -0.21 -0.04 7.15 7.04 2kkuA3 TYR 120 HE2 0.14 -0.02 -0.12 -0.04 6.85 6.82 2kkuA3 ASP 121 H -0.00 0.32 0.00 -0.55 8.40 8.17 2kkuA3 ASP 121 HA -0.01 0.16 0.68 -0.75 4.63 4.71 2kkuA3 ASP 121 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.66 2kkuA3 ASP 121 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 2kkuA3 LYS 122 H -0.01 -0.02 -0.04 -0.55 8.42 7.79 2kkuA3 LYS 122 HA -0.00 0.14 0.57 -0.75 4.32 4.28 2kkuA3 LYS 122 HB2 -0.02 0.04 -0.05 -0.04 1.87 1.81 2kkuA3 LYS 122 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 2kkuA3 LYS 122 HG2 -0.16 -0.09 0.11 -0.04 1.46 1.28 2kkuA3 LYS 122 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 2kkuA3 LYS 122 HD2 -0.41 -0.01 -0.03 -0.04 1.69 1.20 2kkuA3 LYS 122 HD3 -0.10 0.02 -0.06 -0.04 1.68 1.50 2kkuA3 LYS 122 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.87 2kkuA3 LYS 122 HE3 -0.20 0.00 0.03 -0.04 2.99 2.78 2kkuA3 PRO 123 HA 0.04 0.13 0.35 -0.51 4.44 4.45 2kkuA3 PRO 123 HB2 -0.00 -0.01 0.11 -0.04 2.28 2.34 2kkuA3 PRO 123 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 2kkuA3 PRO 123 HG2 -0.00 0.00 0.11 -0.04 2.03 2.10 2kkuA3 PRO 123 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2kkuA3 PRO 123 HD2 0.00 0.04 0.11 -0.04 3.68 3.79 2kkuA3 PRO 123 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 2kkuA3 ILE 124 H 0.11 0.46 0.19 -0.55 8.25 8.46 2kkuA3 ILE 124 HA -0.03 0.09 0.81 -0.75 4.18 4.30 2kkuA3 ILE 124 HB 0.25 0.02 0.06 -0.04 1.89 2.17 2kkuA3 ILE 124 HG12 0.04 0.01 -0.13 -0.04 1.49 1.38 2kkuA3 ILE 124 HG13 0.11 -0.02 -0.28 -0.04 1.21 0.97 2kkuA3 ILE 124 HG23 -0.11 0.05 -0.09 -0.04 0.93 0.74 2kkuA3 ILE 124 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.95 2kkuA3 LYS 125 H -0.13 0.09 0.11 -0.55 8.42 7.94 2kkuA3 LYS 125 HA -0.16 0.10 0.55 -0.75 4.32 4.06 2kkuA3 LYS 125 HB2 -0.11 -0.09 0.11 -0.04 1.87 1.74 2kkuA3 LYS 125 HB3 -0.12 0.20 -0.01 -0.04 1.79 1.81 2kkuA3 LYS 125 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.34 2kkuA3 LYS 125 HG3 -0.05 0.15 0.06 -0.04 1.46 1.58 2kkuA3 LYS 125 HD2 -0.05 -0.03 -0.19 -0.04 1.69 1.38 2kkuA3 LYS 125 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.55 2kkuA3 LYS 125 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2kkuA3 LYS 125 HE3 -0.02 0.06 -0.14 -0.04 2.99 2.86 2kkuA3 PRO 126 HA -0.48 0.04 0.57 -0.51 4.44 4.06 2kkuA3 PRO 126 HB2 -0.08 0.21 -0.03 -0.04 2.28 2.35 2kkuA3 PRO 126 HB3 0.24 0.02 0.06 -0.04 2.02 2.31 2kkuA3 PRO 126 HG2 -0.02 -0.01 -0.09 -0.04 2.03 1.86 2kkuA3 PRO 126 HG3 0.21 0.08 -0.05 -0.04 2.03 2.23 2kkuA3 PRO 126 HD2 -0.05 0.16 0.25 -0.04 3.68 3.99 2kkuA3 PRO 126 HD3 0.03 0.03 0.13 -0.04 3.65 3.79 2kkuA3 LYS 127 H -0.00 0.11 0.10 -0.55 8.42 8.07 2kkuA3 LYS 127 HA -0.06 0.13 0.58 -0.75 4.32 4.22 2kkuA3 LYS 127 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2kkuA3 LYS 127 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 2kkuA3 LYS 127 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 2kkuA3 LYS 127 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 2kkuA3 LYS 127 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 2kkuA3 LYS 127 HD3 -0.04 0.02 -0.28 -0.04 1.68 1.34 2kkuA3 LYS 127 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2kkuA3 LYS 127 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 2kkuA3 ARG 128 H -0.07 0.12 -0.04 -0.55 8.46 7.91 2kkuA3 ARG 128 HA -0.08 0.15 0.46 -0.75 4.34 4.12 2kkuA3 ARG 128 HB2 -0.09 -0.02 0.08 -0.04 1.90 1.83 2kkuA3 ARG 128 HB3 -0.07 0.08 -0.17 -0.04 1.80 1.60 2kkuA3 ARG 128 HG2 -0.09 -0.12 -0.15 -0.04 1.67 1.26 2kkuA3 ARG 128 HG3 -0.14 0.13 -0.34 -0.04 1.67 1.28 2kkuA3 ARG 128 HD2 -0.07 -0.00 -0.07 -0.04 3.22 3.03 2kkuA3 ARG 128 HD3 -0.10 -0.03 -0.09 -0.04 3.22 2.96 2kkuA3 LEU 129 H -0.10 0.11 0.07 -0.55 8.37 7.90 2kkuA3 LEU 129 HA -0.20 0.11 0.44 -0.75 4.35 3.93 2kkuA3 LEU 129 HB2 -0.07 0.04 -0.02 -0.04 1.64 1.54 2kkuA3 LEU 129 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 2kkuA3 LEU 129 HG -0.09 0.00 -0.12 -0.04 1.64 1.40 2kkuA3 LEU 129 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 2kkuA3 LEU 129 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.84 2kkuA3 VAL 130 H -0.51 0.21 0.06 -0.55 8.24 7.45 2kkuA3 VAL 130 HA -0.27 0.16 0.79 -0.75 4.13 4.06 2kkuA3 VAL 130 HB -0.81 0.02 0.09 -0.04 2.12 1.38 2kkuA3 VAL 130 HG13 -0.28 -0.03 -0.14 -0.04 0.97 0.48 2kkuA3 VAL 130 HG23 -0.46 0.03 -0.14 -0.04 0.95 0.33 2kkuA3 PRO 131 HA -0.03 0.16 0.48 -0.51 4.44 4.55 2kkuA3 PRO 131 HB2 0.00 -0.11 0.11 -0.04 2.28 2.24 2kkuA3 PRO 131 HB3 -0.01 0.08 0.06 -0.04 2.02 2.10 2kkuA3 PRO 131 HG2 -0.08 -0.04 -0.11 -0.04 2.03 1.77 2kkuA3 PRO 131 HG3 -0.06 0.09 -0.03 -0.04 2.03 1.99 2kkuA3 PRO 131 HD2 -0.17 0.11 0.01 -0.04 3.68 3.59 2kkuA3 PRO 131 HD3 -0.12 0.20 -0.18 -0.04 3.65 3.51 2kkuA3 VAL 132 H 0.06 0.15 0.13 -0.55 8.24 8.03 2kkuA3 VAL 132 HA 0.12 0.09 0.33 -0.75 4.13 3.91 2kkuA3 VAL 132 HB 0.13 0.03 0.13 -0.04 2.12 2.36 2kkuA3 VAL 132 HG13 0.08 0.01 0.06 -0.04 0.97 1.08 2kkuA3 VAL 132 HG23 0.15 0.01 -0.04 -0.04 0.95 1.03 2kkuA3 GLY 133 H 0.03 0.03 -0.19 -0.55 8.43 7.75 2kkuA3 GLY 133 HA2 0.15 0.05 0.39 -0.51 4.01 4.09 2kkuA3 GLY 133 HA3 0.03 0.02 0.25 -0.51 4.01 3.80 2kkuA3 GLY 134 H -0.17 0.13 -0.58 -0.55 8.43 7.26 2kkuA3 GLY 134 HA2 -0.51 0.06 0.35 -0.51 4.01 3.40 2kkuA3 GLY 134 HA3 -1.39 0.07 0.41 -0.51 4.01 2.60 2kkuA3 GLN 135 H -0.47 0.43 0.29 -0.55 8.47 8.17 2kkuA3 GLN 135 HA -0.22 0.14 0.85 -0.75 4.36 4.38 2kkuA3 GLN 135 HB2 -0.24 -0.05 -0.01 -0.04 2.15 1.81 2kkuA3 GLN 135 HB3 -0.16 0.03 -0.01 -0.04 2.02 1.84 2kkuA3 GLN 135 HG2 -0.24 -0.15 -0.03 -0.04 2.40 1.95 2kkuA3 GLN 135 HG3 -0.18 0.17 -0.03 -0.04 2.39 2.30 2kkuA3 GLN 135 HE21 -0.18 -0.02 -0.61 -0.04 6.97 6.12 2kkuA3 GLN 135 HE22 -0.10 -0.05 -0.05 -0.04 7.69 7.44 2kkuA3 TYR 136 H -0.05 0.17 0.13 -0.55 8.29 7.99 2kkuA3 TYR 136 HA -0.17 0.05 1.02 -0.75 4.56 4.71 2kkuA3 TYR 136 HB2 -0.12 -0.03 0.17 -0.04 3.06 3.03 2kkuA3 TYR 136 HB3 -0.10 0.06 -0.01 -0.04 2.98 2.89 2kkuA3 TYR 136 HD2 -0.06 0.15 0.01 -0.04 7.15 7.21 2kkuA3 TYR 136 HE2 0.07 -0.16 -0.06 -0.04 6.85 6.66 2kkuA3 LEU 137 H -0.11 0.17 0.15 -0.55 8.37 8.03 2kkuA3 LEU 137 HA -0.06 0.09 0.55 -0.75 4.35 4.17 2kkuA3 LEU 137 HB2 -0.15 -0.01 -0.18 -0.04 1.64 1.26 2kkuA3 LEU 137 HB3 -0.08 -0.12 -0.12 -0.04 1.64 1.28 2kkuA3 LEU 137 HG -0.05 0.01 -0.07 -0.04 1.64 1.49 2kkuA3 LEU 137 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.71 2kkuA3 LEU 137 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 2kkuA3 ARG 138 H -0.03 0.26 0.09 -0.55 8.46 8.23 2kkuA3 ARG 138 HA -0.02 -0.09 0.56 -0.75 4.34 4.03 2kkuA3 ARG 138 HB2 -0.04 0.34 0.08 -0.04 1.90 2.23 2kkuA3 ARG 138 HB3 -0.04 -0.01 -0.20 -0.04 1.80 1.51 2kkuA3 ARG 138 HG2 -0.04 0.05 0.01 -0.04 1.67 1.64 2kkuA3 ARG 138 HG3 -0.06 -0.08 -0.09 -0.04 1.67 1.40 2kkuA3 ARG 138 HD2 -0.04 0.18 0.02 -0.04 3.22 3.34 2kkuA3 ARG 138 HD3 -0.04 -0.09 0.17 -0.04 3.22 3.22 2kkuA3 GLU 139 H -0.02 0.33 -0.27 -0.55 8.60 8.10 2kkuA3 GLU 139 HA -0.01 0.22 0.68 -0.75 4.29 4.42 2kkuA3 GLU 139 HB2 -0.01 -0.05 -0.32 -0.04 2.09 1.68 2kkuA3 GLU 139 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 2kkuA3 GLU 139 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 2kkuA3 GLU 139 HG3 0.00 0.01 0.02 -0.04 2.34 2.33