============================================================================= 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 -0.789 15.539 9.069 -99.200 -91.000 PHE 15 1.000 -6.869 27.699 13.061 -99.200 -91.000 PHE 19 1.000 -7.329 22.032 5.334 -99.200 -91.000 PHE 20 1.000 -13.490 19.442 5.086 -99.200 -91.000 PHE 27 1.000 -1.821 20.307 7.178 -99.200 -91.000 TRP 34 1.040 10.881 15.956 4.524 -99.200 -91.000 TRP6 34 1.020 12.633 14.789 3.440 -99.200 -91.000 PHE 43 1.000 -3.758 16.555 4.244 -99.200 -91.000 PHE 45 1.000 -8.600 17.639 4.411 -99.200 -91.000 TYR 46 0.840 -9.000 9.530 12.279 -99.200 -91.000 HIS 49 0.900 -17.420 21.409 14.064 -99.200 -91.000 PHE 54 1.000 -11.299 8.288 7.301 -99.200 -91.000 PHE 72 1.000 4.695 29.006 3.234 -99.200 -91.000 PHE 73 1.000 0.346 33.019 7.288 -99.200 -91.000 PHE 76 1.000 -0.575 29.837 -1.680 -99.200 -91.000 PHE 81 1.000 -3.062 25.013 9.104 -99.200 -91.000 TYR 90 0.840 1.397 25.768 15.712 -99.200 -91.000 TRP 97 1.040 -0.506 27.405 26.183 -99.200 -91.000 TRP6 97 1.020 -1.453 27.865 28.296 -99.200 -91.000 TRP 109 1.040 7.646 27.353 8.927 -99.200 -91.000 TRP6 109 1.020 5.724 27.072 10.265 -99.200 -91.000 TYR 120 0.840 -14.611 11.052 2.878 -99.200 -91.000 TYR 136 0.840 4.147 10.607 3.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkuA18 MET 1 H -0.03 0.00 -0.02 -0.55 8.47 7.88 2kkuA18 MET 1 HA -0.03 0.00 0.16 -0.75 4.52 3.90 2kkuA18 MET 1 HB2 -0.02 0.06 0.02 -0.04 2.15 2.17 2kkuA18 MET 1 HB3 -0.03 -0.02 -0.05 -0.04 2.03 1.89 2kkuA18 MET 1 HG2 -0.02 0.08 -0.00 -0.04 2.63 2.65 2kkuA18 MET 1 HG3 -0.03 -0.15 -0.04 -0.04 2.56 2.31 2kkuA18 MET 1 HE3 -0.02 0.02 0.02 -0.04 2.10 2.07 2kkuA18 SER 2 H -0.03 0.15 0.07 -0.55 8.46 8.10 2kkuA18 SER 2 HA -0.06 0.08 0.24 -0.75 4.49 3.99 2kkuA18 SER 2 HB2 -0.04 -0.00 0.12 -0.04 3.95 3.98 2kkuA18 SER 2 HB3 -0.03 0.00 0.04 -0.04 3.93 3.90 2kkuA18 LYS 3 H -0.04 -0.04 -0.57 -0.55 8.42 7.23 2kkuA18 LYS 3 HA -0.04 0.04 0.42 -0.75 4.32 4.00 2kkuA18 LYS 3 HB2 -0.02 0.05 0.05 -0.04 1.87 1.91 2kkuA18 LYS 3 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.69 2kkuA18 LYS 3 HG2 -0.03 -0.22 -0.13 -0.04 1.46 1.04 2kkuA18 LYS 3 HG3 -0.03 0.25 -0.10 -0.04 1.46 1.54 2kkuA18 LYS 3 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 2kkuA18 LYS 3 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2kkuA18 LYS 3 HE2 -0.02 0.17 0.00 -0.04 2.99 3.10 2kkuA18 LYS 3 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.85 2kkuA18 ILE 4 H -0.05 0.38 -0.24 -0.55 8.25 7.79 2kkuA18 ILE 4 HA -0.06 -0.01 0.30 -0.75 4.18 3.65 2kkuA18 ILE 4 HB -0.07 0.20 0.16 -0.04 1.89 2.13 2kkuA18 ILE 4 HG12 -0.11 0.17 -0.38 -0.04 1.49 1.13 2kkuA18 ILE 4 HG13 -0.19 -0.04 -0.07 -0.04 1.21 0.88 2kkuA18 ILE 4 HG23 -0.09 -0.04 0.08 -0.04 0.93 0.83 2kkuA18 ILE 4 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 2kkuA18 VAL 5 H -0.03 0.36 0.39 -0.55 8.24 8.40 2kkuA18 VAL 5 HA -0.02 0.13 0.02 -0.75 4.13 3.50 2kkuA18 VAL 5 HB -0.02 -0.02 0.01 -0.04 2.12 2.06 2kkuA18 VAL 5 HG13 -0.02 0.02 0.16 -0.04 0.97 1.09 2kkuA18 VAL 5 HG23 -0.03 -0.05 -0.24 -0.04 0.95 0.59 2kkuA18 GLY 6 H -0.01 0.47 0.33 -0.55 8.43 8.66 2kkuA18 GLY 6 HA2 0.02 0.05 0.55 -0.51 4.01 4.12 2kkuA18 GLY 6 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 2kkuA18 VAL 7 H -0.14 0.55 0.43 -0.55 8.24 8.52 2kkuA18 VAL 7 HA -0.14 -0.13 0.88 -0.75 4.13 3.99 2kkuA18 VAL 7 HB -0.09 -0.03 0.04 -0.04 2.12 2.00 2kkuA18 VAL 7 HG13 -0.56 0.01 -0.04 -0.04 0.97 0.34 2kkuA18 VAL 7 HG23 -0.44 0.02 -0.01 -0.04 0.95 0.48 2kkuA18 THR 8 H -0.37 0.65 0.39 -0.55 8.28 8.40 2kkuA18 THR 8 HA -0.41 0.33 0.93 -0.75 4.39 4.48 2kkuA18 THR 8 HB -0.08 -0.07 -0.01 -0.04 4.32 4.12 2kkuA18 THR 8 HG23 -0.13 -0.02 0.01 -0.04 1.22 1.04 2kkuA18 TYR 9 H 0.03 0.50 0.31 -0.55 8.29 8.58 2kkuA18 TYR 9 HA -0.05 0.17 0.76 -0.75 4.56 4.68 2kkuA18 TYR 9 HB2 0.07 -0.01 -0.01 -0.04 3.06 3.06 2kkuA18 TYR 9 HB3 0.03 -0.05 -0.02 -0.04 2.98 2.90 2kkuA18 TYR 9 HD2 -0.24 -0.03 -0.15 -0.04 7.15 6.70 2kkuA18 TYR 9 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2kkuA18 PRO 10 HA 0.26 0.32 0.54 -0.51 4.44 5.05 2kkuA18 PRO 10 HB2 0.15 0.02 -0.17 -0.04 2.28 2.24 2kkuA18 PRO 10 HB3 0.40 0.02 -0.01 -0.04 2.02 2.40 2kkuA18 PRO 10 HG2 0.16 -0.07 0.01 -0.04 2.03 2.08 2kkuA18 PRO 10 HG3 0.10 0.05 -0.29 -0.04 2.03 1.85 2kkuA18 PRO 10 HD2 0.09 0.11 0.22 -0.04 3.68 4.05 2kkuA18 PRO 10 HD3 -0.01 0.16 -0.01 -0.04 3.65 3.75 2kkuA18 ILE 11 H 0.24 0.04 -0.10 -0.55 8.25 7.88 2kkuA18 ILE 11 HA 0.16 -0.00 0.33 -0.75 4.18 3.92 2kkuA18 ILE 11 HB 0.07 0.17 0.11 -0.04 1.89 2.20 2kkuA18 ILE 11 HG12 -0.11 -0.03 -0.06 -0.04 1.49 1.24 2kkuA18 ILE 11 HG13 0.11 -0.01 -0.40 -0.04 1.21 0.87 2kkuA18 ILE 11 HG23 0.09 0.03 -0.21 -0.04 0.93 0.79 2kkuA18 ILE 11 HD13 -0.47 -0.00 -0.07 -0.04 0.88 0.30 2kkuA18 PRO 12 HA 0.04 0.15 0.53 -0.51 4.44 4.65 2kkuA18 PRO 12 HB2 0.06 -0.04 0.08 -0.04 2.28 2.33 2kkuA18 PRO 12 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 2kkuA18 PRO 12 HG2 0.12 0.02 -0.02 -0.04 2.03 2.10 2kkuA18 PRO 12 HG3 0.13 0.03 0.05 -0.04 2.03 2.20 2kkuA18 PRO 12 HD2 0.16 0.08 0.18 -0.04 3.68 4.06 2kkuA18 PRO 12 HD3 0.15 0.09 0.12 -0.04 3.65 3.97 2kkuA18 LYS 13 H -0.02 0.07 0.11 -0.55 8.42 8.03 2kkuA18 LYS 13 HA -0.14 0.05 0.32 -0.75 4.32 3.79 2kkuA18 LYS 13 HB2 -0.10 0.02 -0.19 -0.04 1.87 1.56 2kkuA18 LYS 13 HB3 -0.31 0.10 0.19 -0.04 1.79 1.72 2kkuA18 LYS 13 HG2 -1.29 0.06 0.07 -0.04 1.46 0.26 2kkuA18 LYS 13 HG3 -0.81 -0.29 0.20 -0.04 1.46 0.52 2kkuA18 LYS 13 HD2 -0.14 0.02 0.07 -0.04 1.69 1.59 2kkuA18 LYS 13 HD3 -0.04 0.04 0.01 -0.04 1.68 1.66 2kkuA18 LYS 13 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 2kkuA18 LYS 13 HE3 -0.13 -0.02 0.04 -0.04 2.99 2.84 2kkuA18 ARG 14 H -0.44 0.14 0.16 -0.55 8.46 7.77 2kkuA18 ARG 14 HA -0.00 0.16 0.57 -0.75 4.34 4.31 2kkuA18 ARG 14 HB2 -0.04 0.02 0.07 -0.04 1.90 1.90 2kkuA18 ARG 14 HB3 0.09 0.03 0.11 -0.04 1.80 1.99 2kkuA18 ARG 14 HG2 -0.02 0.05 0.03 -0.04 1.67 1.70 2kkuA18 ARG 14 HG3 -0.12 -0.07 0.08 -0.04 1.67 1.51 2kkuA18 ARG 14 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2kkuA18 ARG 14 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 2kkuA18 PHE 15 H -0.20 0.10 -0.29 -0.55 8.34 7.39 2kkuA18 PHE 15 HA 0.16 0.05 0.18 -0.75 4.62 4.25 2kkuA18 PHE 15 HB2 0.29 0.08 0.02 -0.04 3.15 3.49 2kkuA18 PHE 15 HB3 0.43 0.10 0.20 -0.04 3.06 3.75 2kkuA18 PHE 15 HD2 0.27 0.00 -0.07 -0.04 7.28 7.45 2kkuA18 PHE 15 HE2 0.08 0.00 0.01 -0.04 7.38 7.43 2kkuA18 PHE 15 HZ 0.06 -0.04 0.05 -0.04 7.32 7.34 2kkuA18 MET 16 H 0.19 0.20 -0.77 -0.55 8.47 7.54 2kkuA18 MET 16 HA 0.15 0.09 0.59 -0.75 4.52 4.59 2kkuA18 MET 16 HB2 0.10 0.30 0.08 -0.04 2.15 2.60 2kkuA18 MET 16 HB3 0.13 -0.09 0.03 -0.04 2.03 2.07 2kkuA18 MET 16 HG2 0.10 -0.07 0.02 -0.04 2.63 2.65 2kkuA18 MET 16 HG3 0.09 0.25 -0.00 -0.04 2.56 2.86 2kkuA18 MET 16 HE3 0.10 -0.01 -0.17 -0.04 2.10 1.97 2kkuA18 ASP 17 H 0.23 0.41 0.03 -0.55 8.40 8.52 2kkuA18 ASP 17 HA 0.36 0.08 0.25 -0.75 4.63 4.56 2kkuA18 ASP 17 HB2 0.17 0.09 0.08 -0.04 2.71 3.01 2kkuA18 ASP 17 HB3 0.10 -0.01 0.06 -0.04 2.70 2.81 2kkuA18 ARG 18 H 0.23 0.15 -0.67 -0.55 8.46 7.62 2kkuA18 ARG 18 HA 0.03 0.05 0.34 -0.75 4.34 3.99 2kkuA18 ARG 18 HB2 -0.05 0.18 0.09 -0.04 1.90 2.07 2kkuA18 ARG 18 HB3 -0.21 0.06 -0.05 -0.04 1.80 1.57 2kkuA18 ARG 18 HG2 0.23 -0.16 0.03 -0.04 1.67 1.73 2kkuA18 ARG 18 HG3 0.08 0.20 0.21 -0.04 1.67 2.12 2kkuA18 ARG 18 HD2 -0.09 0.11 -0.03 -0.04 3.22 3.17 2kkuA18 ARG 18 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.10 2kkuA18 PHE 19 H 0.15 0.37 -0.24 -0.55 8.34 8.07 2kkuA18 PHE 19 HA -0.30 0.02 0.05 -0.75 4.62 3.64 2kkuA18 PHE 19 HB2 -1.54 0.13 0.00 -0.04 3.15 1.70 2kkuA18 PHE 19 HB3 -0.85 -0.01 -0.05 -0.04 3.06 2.11 2kkuA18 PHE 19 HD2 -0.28 0.09 0.01 -0.04 7.28 7.05 2kkuA18 PHE 19 HE2 -0.15 0.06 -0.01 -0.04 7.38 7.24 2kkuA18 PHE 19 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.20 2kkuA18 PHE 20 H -0.06 0.18 -0.55 -0.55 8.34 7.36 2kkuA18 PHE 20 HA -0.03 0.17 0.35 -0.75 4.62 4.36 2kkuA18 PHE 20 HB2 -0.04 0.07 0.01 -0.04 3.15 3.15 2kkuA18 PHE 20 HB3 -0.04 -0.00 -0.02 -0.04 3.06 2.96 2kkuA18 PHE 20 HD2 -0.07 -0.00 -0.15 -0.04 7.28 7.02 2kkuA18 PHE 20 HE2 -0.21 0.15 -0.05 -0.04 7.38 7.23 2kkuA18 PHE 20 HZ -0.26 -0.06 -0.15 -0.04 7.32 6.80 2kkuA18 LYS 21 H 0.08 0.34 -0.10 -0.55 8.42 8.18 2kkuA18 LYS 21 HA 0.04 0.02 0.45 -0.75 4.32 4.08 2kkuA18 LYS 21 HB2 0.05 -0.01 0.08 -0.04 1.87 1.95 2kkuA18 LYS 21 HB3 0.01 0.15 0.20 -0.04 1.79 2.11 2kkuA18 LYS 21 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 2kkuA18 LYS 21 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 2kkuA18 LYS 21 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2kkuA18 LYS 21 HD3 -0.01 0.08 -0.48 -0.04 1.68 1.22 2kkuA18 LYS 21 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2kkuA18 LYS 21 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2kkuA18 LYS 22 H -0.04 0.34 -0.17 -0.55 8.42 8.00 2kkuA18 LYS 22 HA -0.02 0.13 0.58 -0.75 4.32 4.25 2kkuA18 LYS 22 HB2 -0.05 0.00 0.05 -0.04 1.87 1.83 2kkuA18 LYS 22 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.65 2kkuA18 LYS 22 HG2 -0.12 0.22 -0.08 -0.04 1.46 1.44 2kkuA18 LYS 22 HG3 -0.11 -0.17 -0.44 -0.04 1.46 0.70 2kkuA18 LYS 22 HD2 -0.23 -0.11 -0.15 -0.04 1.69 1.16 2kkuA18 LYS 22 HD3 -0.11 0.01 0.02 -0.04 1.68 1.56 2kkuA18 LYS 22 HE2 -0.08 -0.08 -0.02 -0.04 2.99 2.77 2kkuA18 LYS 22 HE3 -0.12 -0.02 -0.06 -0.04 2.99 2.75 2kkuA18 GLY 23 H -0.04 0.15 -0.31 -0.55 8.43 7.69 2kkuA18 GLY 23 HA2 -0.02 0.13 0.37 -0.51 4.01 3.98 2kkuA18 GLY 23 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 2kkuA18 LYS 24 H -0.07 0.10 -0.82 -0.55 8.42 7.08 2kkuA18 LYS 24 HA -0.04 0.11 0.68 -0.75 4.32 4.31 2kkuA18 LYS 24 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.78 2kkuA18 LYS 24 HB3 -0.03 0.01 0.05 -0.04 1.79 1.79 2kkuA18 LYS 24 HG2 -0.06 0.01 -0.23 -0.04 1.46 1.14 2kkuA18 LYS 24 HG3 -0.03 0.05 -0.00 -0.04 1.46 1.43 2kkuA18 LYS 24 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2kkuA18 LYS 24 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 2kkuA18 LYS 24 HE2 0.00 -0.06 0.04 -0.04 2.99 2.94 2kkuA18 LYS 24 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 2kkuA18 ASP 25 H -0.09 0.36 0.22 -0.55 8.40 8.35 2kkuA18 ASP 25 HA -0.23 0.41 0.83 -0.75 4.63 4.88 2kkuA18 ASP 25 HB2 -0.50 -0.05 -0.16 -0.04 2.71 1.97 2kkuA18 ASP 25 HB3 -0.61 -0.07 -0.00 -0.04 2.70 1.98 2kkuA18 VAL 26 H -0.26 0.41 0.03 -0.55 8.24 7.87 2kkuA18 VAL 26 HA -0.17 0.18 0.74 -0.75 4.13 4.12 2kkuA18 VAL 26 HB -0.34 -0.11 -0.10 -0.04 2.12 1.54 2kkuA18 VAL 26 HG13 -0.47 -0.01 -0.38 -0.04 0.97 0.07 2kkuA18 VAL 26 HG23 -0.94 0.01 -0.30 -0.04 0.95 -0.32 2kkuA18 PHE 27 H 0.15 0.55 0.15 -0.55 8.34 8.64 2kkuA18 PHE 27 HA 0.43 0.03 0.70 -0.75 4.62 5.03 2kkuA18 PHE 27 HB2 0.24 0.02 0.03 -0.04 3.15 3.40 2kkuA18 PHE 27 HB3 0.03 -0.00 0.15 -0.04 3.06 3.20 2kkuA18 PHE 27 HD2 -0.03 -0.03 -0.05 -0.04 7.28 7.13 2kkuA18 PHE 27 HE2 -0.53 -0.01 -0.07 -0.04 7.38 6.73 2kkuA18 PHE 27 HZ -0.63 0.01 -0.04 -0.04 7.32 6.62 2kkuA18 VAL 28 H 0.31 0.15 0.21 -0.55 8.24 8.36 2kkuA18 VAL 28 HA -0.10 0.27 0.90 -0.75 4.13 4.45 2kkuA18 VAL 28 HB 0.25 0.00 -0.06 -0.04 2.12 2.27 2kkuA18 VAL 28 HG13 -0.32 0.00 -0.10 -0.04 0.97 0.52 2kkuA18 VAL 28 HG23 -0.03 -0.01 0.05 -0.04 0.95 0.93 2kkuA18 LYS 29 H -0.01 0.64 0.40 -0.55 8.42 8.90 2kkuA18 LYS 29 HA -0.14 0.24 0.81 -0.75 4.32 4.48 2kkuA18 LYS 29 HB2 0.04 0.03 0.20 -0.04 1.87 2.10 2kkuA18 LYS 29 HB3 0.01 -0.13 0.03 -0.04 1.79 1.66 2kkuA18 LYS 29 HG2 -0.25 0.05 -0.24 -0.04 1.46 0.98 2kkuA18 LYS 29 HG3 0.14 0.03 0.02 -0.04 1.46 1.61 2kkuA18 LYS 29 HD2 0.10 0.05 -0.03 -0.04 1.69 1.77 2kkuA18 LYS 29 HD3 0.11 -0.19 0.04 -0.04 1.68 1.60 2kkuA18 LYS 29 HE2 -0.08 0.02 0.07 -0.04 2.99 2.96 2kkuA18 LYS 29 HE3 -0.33 0.05 -0.01 -0.04 2.99 2.65 2kkuA18 PRO 30 HA -1.24 0.04 0.49 -0.51 4.44 3.23 2kkuA18 PRO 30 HB2 -0.76 0.08 0.14 -0.04 2.28 1.70 2kkuA18 PRO 30 HB3 -2.35 -0.02 0.03 -0.04 2.02 -0.35 2kkuA18 PRO 30 HG2 -0.24 0.09 -0.03 -0.04 2.03 1.81 2kkuA18 PRO 30 HG3 -0.27 0.04 0.02 -0.04 2.03 1.78 2kkuA18 PRO 30 HD2 -0.14 0.08 0.10 -0.04 3.68 3.69 2kkuA18 PRO 30 HD3 -0.20 0.17 0.05 -0.04 3.65 3.62 2kkuA18 ALA 31 H -0.10 0.31 -0.34 -0.55 8.40 7.73 2kkuA18 ALA 31 HA 0.07 -0.07 0.22 -0.75 4.34 3.80 2kkuA18 ALA 31 HB3 -0.07 0.10 0.14 -0.04 1.41 1.54 2kkuA18 THR 32 H 0.18 0.02 -0.14 -0.55 8.28 7.79 2kkuA18 THR 32 HA 0.14 0.25 0.74 -0.75 4.39 4.75 2kkuA18 THR 32 HB 0.12 -0.13 0.09 -0.04 4.32 4.36 2kkuA18 THR 32 HG23 0.12 0.02 -0.05 -0.04 1.22 1.27 2kkuA18 VAL 33 H 0.16 0.14 0.08 -0.55 8.24 8.07 2kkuA18 VAL 33 HA -0.02 0.12 0.91 -0.75 4.13 4.38 2kkuA18 VAL 33 HB -0.27 -0.04 0.02 -0.04 2.12 1.79 2kkuA18 VAL 33 HG13 -0.26 0.03 -0.08 -0.04 0.97 0.61 2kkuA18 VAL 33 HG23 0.17 0.01 0.08 -0.04 0.95 1.16 2kkuA18 TRP 34 H -0.26 0.11 0.15 -0.55 7.97 7.43 2kkuA18 TRP 34 HA 0.12 0.20 0.68 -0.75 4.62 4.87 2kkuA18 TRP 34 HB2 0.07 0.08 0.03 -0.04 3.23 3.36 2kkuA18 TRP 34 HB3 0.07 -0.02 -0.17 -0.04 3.23 3.07 2kkuA18 TRP 34 HD1 0.05 -0.12 -0.44 -0.04 7.22 6.66 2kkuA18 TRP 34 HE1 0.03 0.07 -0.11 -0.04 10.20 10.16 2kkuA18 TRP 34 HE3 0.04 0.04 -0.24 -0.04 7.59 7.40 2kkuA18 TRP 34 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.41 2kkuA18 TRP 34 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.08 2kkuA18 TRP 34 HH2 0.02 0.00 -0.03 -0.04 7.19 7.14 2kkuA18 LYS 35 H -0.31 -0.11 0.17 -0.55 8.42 7.62 2kkuA18 LYS 35 HA -0.57 0.14 0.26 -0.75 4.32 3.39 2kkuA18 LYS 35 HB2 -0.34 -0.09 0.16 -0.04 1.87 1.57 2kkuA18 LYS 35 HB3 -0.42 0.09 0.04 -0.04 1.79 1.46 2kkuA18 LYS 35 HG2 -1.25 0.06 0.05 -0.04 1.46 0.28 2kkuA18 LYS 35 HG3 -0.89 -0.14 0.16 -0.04 1.46 0.55 2kkuA18 LYS 35 HD2 -0.30 0.06 0.05 -0.04 1.69 1.45 2kkuA18 LYS 35 HD3 -0.13 -0.01 0.06 -0.04 1.68 1.56 2kkuA18 LYS 35 HE2 -0.25 0.01 0.01 -0.04 2.99 2.71 2kkuA18 LYS 35 HE3 -0.27 0.01 0.01 -0.04 2.99 2.71 2kkuA18 GLU 36 H -0.34 -0.03 -0.02 -0.55 8.60 7.67 2kkuA18 GLU 36 HA -0.18 0.25 0.67 -0.75 4.29 4.28 2kkuA18 GLU 36 HB2 -0.84 -0.02 -0.07 -0.04 2.09 1.12 2kkuA18 GLU 36 HB3 -0.33 0.08 0.05 -0.04 1.99 1.74 2kkuA18 GLU 36 HG2 -1.23 -0.12 -0.02 -0.04 2.34 0.93 2kkuA18 GLU 36 HG3 -0.73 0.04 -0.04 -0.04 2.34 1.57 2kkuA18 LEU 37 H 0.12 -0.14 -0.59 -0.55 8.37 7.21 2kkuA18 LEU 37 HA 0.16 0.01 0.21 -0.75 4.35 3.98 2kkuA18 LEU 37 HB2 0.27 -0.20 -0.29 -0.04 1.64 1.38 2kkuA18 LEU 37 HB3 0.21 0.05 -0.02 -0.04 1.64 1.84 2kkuA18 LEU 37 HG 0.21 0.10 -0.03 -0.04 1.64 1.88 2kkuA18 LEU 37 HD13 0.17 -0.00 -0.13 -0.04 0.93 0.92 2kkuA18 LEU 37 HD23 0.19 -0.03 -0.12 -0.04 0.89 0.89 2kkuA18 LYS 38 H 0.08 0.20 0.21 -0.55 8.42 8.36 2kkuA18 LYS 38 HA 0.08 0.15 0.64 -0.75 4.32 4.43 2kkuA18 LYS 38 HB2 0.05 0.01 -0.01 -0.04 1.87 1.88 2kkuA18 LYS 38 HB3 0.05 0.08 -0.27 -0.04 1.79 1.61 2kkuA18 LYS 38 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 2kkuA18 LYS 38 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.37 2kkuA18 LYS 38 HD2 0.02 -0.01 -0.24 -0.04 1.69 1.42 2kkuA18 LYS 38 HD3 0.04 -0.10 -0.92 -0.04 1.68 0.66 2kkuA18 LYS 38 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 2kkuA18 LYS 38 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.85 2kkuA18 PRO 39 HA 0.06 0.07 0.15 -0.51 4.44 4.21 2kkuA18 PRO 39 HB2 0.05 0.06 0.07 -0.04 2.28 2.41 2kkuA18 PRO 39 HB3 0.06 -0.11 -0.25 -0.04 2.02 1.68 2kkuA18 PRO 39 HG2 0.04 0.08 0.14 -0.04 2.03 2.26 2kkuA18 PRO 39 HG3 0.05 -0.01 0.08 -0.04 2.03 2.12 2kkuA18 PRO 39 HD2 0.06 0.15 0.16 -0.04 3.68 4.00 2kkuA18 PRO 39 HD3 0.07 0.09 0.09 -0.04 3.65 3.86 2kkuA18 GLY 40 H 0.05 0.33 0.31 -0.55 8.43 8.57 2kkuA18 GLY 40 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 2kkuA18 GLY 40 HA3 0.03 0.09 0.67 -0.51 4.01 4.28 2kkuA18 MET 41 H 0.05 0.20 0.22 -0.55 8.47 8.39 2kkuA18 MET 41 HA 0.02 0.20 0.68 -0.75 4.52 4.67 2kkuA18 MET 41 HB2 0.06 -0.08 0.19 -0.04 2.15 2.28 2kkuA18 MET 41 HB3 0.03 -0.02 0.42 -0.04 2.03 2.41 2kkuA18 MET 41 HG2 0.01 0.05 -0.01 -0.04 2.63 2.65 2kkuA18 MET 41 HG3 0.04 0.04 0.09 -0.04 2.56 2.68 2kkuA18 MET 41 HE3 0.12 -0.10 -0.11 -0.04 2.10 1.96 2kkuA18 LYS 42 H 0.01 0.44 0.46 -0.55 8.42 8.78 2kkuA18 LYS 42 HA 0.03 0.19 1.09 -0.75 4.32 4.87 2kkuA18 LYS 42 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 2kkuA18 LYS 42 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 2kkuA18 LYS 42 HG2 -0.01 0.19 -0.06 -0.04 1.46 1.54 2kkuA18 LYS 42 HG3 -0.03 -0.15 -0.17 -0.04 1.46 1.07 2kkuA18 LYS 42 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.48 2kkuA18 LYS 42 HD3 -0.02 -0.04 -0.10 -0.04 1.68 1.48 2kkuA18 LYS 42 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2kkuA18 LYS 42 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.98 2kkuA18 PHE 43 H 0.02 0.70 0.17 -0.55 8.34 8.67 2kkuA18 PHE 43 HA -0.20 0.40 0.87 -0.75 4.62 4.94 2kkuA18 PHE 43 HB2 -0.15 -0.05 -0.22 -0.04 3.15 2.70 2kkuA18 PHE 43 HB3 -0.38 -0.04 -0.04 -0.04 3.06 2.57 2kkuA18 PHE 43 HD2 -0.60 0.00 -0.37 -0.04 7.28 6.28 2kkuA18 PHE 43 HE2 -0.29 0.01 -0.09 -0.04 7.38 6.96 2kkuA18 PHE 43 HZ -1.18 -0.01 -0.12 -0.04 7.32 5.97 2kkuA18 VAL 44 H -0.19 0.37 0.23 -0.55 8.24 8.11 2kkuA18 VAL 44 HA -0.14 0.08 0.98 -0.75 4.13 4.29 2kkuA18 VAL 44 HB -0.02 -0.06 0.10 -0.04 2.12 2.09 2kkuA18 VAL 44 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2kkuA18 VAL 44 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.80 2kkuA18 PHE 45 H 0.10 0.55 0.20 -0.55 8.34 8.63 2kkuA18 PHE 45 HA 0.19 0.20 0.93 -0.75 4.62 5.19 2kkuA18 PHE 45 HB2 0.25 -0.15 0.10 -0.04 3.15 3.31 2kkuA18 PHE 45 HB3 0.12 0.16 0.06 -0.04 3.06 3.36 2kkuA18 PHE 45 HD2 -0.20 0.01 -0.25 -0.04 7.28 6.81 2kkuA18 PHE 45 HE2 -1.15 0.02 -0.28 -0.04 7.38 5.93 2kkuA18 PHE 45 HZ -0.65 -0.06 -0.16 -0.04 7.32 6.40 2kkuA18 TYR 46 H 0.36 0.29 0.12 -0.55 8.29 8.51 2kkuA18 TYR 46 HA 0.16 0.03 0.70 -0.75 4.56 4.69 2kkuA18 TYR 46 HB2 0.07 -0.08 0.00 -0.04 3.06 3.02 2kkuA18 TYR 46 HB3 0.02 -0.02 -0.26 -0.04 2.98 2.68 2kkuA18 TYR 46 HD2 -0.52 -0.01 0.03 -0.04 7.15 6.62 2kkuA18 TYR 46 HE2 -0.23 0.01 0.09 -0.04 6.85 6.68 2kkuA18 GLN 47 H -0.95 0.46 0.18 -0.55 8.47 7.62 2kkuA18 GLN 47 HA -0.54 -0.17 0.26 -0.75 4.36 3.16 2kkuA18 GLN 47 HB2 -0.47 -0.12 -0.07 -0.04 2.15 1.44 2kkuA18 GLN 47 HB3 -0.10 0.30 0.06 -0.04 2.02 2.23 2kkuA18 GLN 47 HG2 -0.10 0.22 -0.10 -0.04 2.40 2.38 2kkuA18 GLN 47 HG3 -0.19 0.00 0.05 -0.04 2.39 2.22 2kkuA18 GLN 47 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.79 2kkuA18 GLN 47 HE22 -0.00 -0.08 -0.03 -0.04 7.69 7.53 2kkuA18 SER 48 H -0.15 0.42 -0.06 -0.55 8.46 8.12 2kkuA18 SER 48 HA -0.04 0.16 0.63 -0.75 4.49 4.48 2kkuA18 SER 48 HB2 -0.05 -0.05 -0.33 -0.04 3.95 3.49 2kkuA18 SER 48 HB3 -0.02 -0.07 -0.02 -0.04 3.93 3.79 2kkuA18 HIS 49 H 0.05 0.15 0.04 -0.55 8.41 8.11 2kkuA18 HIS 49 HA -0.03 0.08 0.44 -0.75 4.63 4.36 2kkuA18 HIS 49 HB2 -0.06 0.03 0.14 -0.04 3.26 3.33 2kkuA18 HIS 49 HB3 -0.05 -0.01 0.22 -0.04 3.20 3.32 2kkuA18 HIS 49 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2kkuA18 HIS 49 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2kkuA18 GLU 50 H -0.16 0.24 0.24 -0.55 8.60 8.38 2kkuA18 GLU 50 HA -0.11 -0.00 0.38 -0.75 4.29 3.80 2kkuA18 GLU 50 HB2 -0.06 0.20 0.34 -0.04 2.09 2.52 2kkuA18 GLU 50 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.88 2kkuA18 GLU 50 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.20 2kkuA18 GLU 50 HG3 -0.13 -0.01 0.03 -0.04 2.34 2.19 2kkuA18 ASP 51 H -0.03 0.34 -0.80 -0.55 8.40 7.36 2kkuA18 ASP 51 HA -0.05 0.03 0.24 -0.75 4.63 4.10 2kkuA18 ASP 51 HB2 -0.02 0.04 0.02 -0.04 2.71 2.71 2kkuA18 ASP 51 HB3 -0.03 -0.04 -0.13 -0.04 2.70 2.46 2kkuA18 THR 52 H -0.06 0.12 0.14 -0.55 8.28 7.93 2kkuA18 THR 52 HA -0.19 0.09 0.69 -0.75 4.39 4.23 2kkuA18 THR 52 HB -0.07 -0.00 0.10 -0.04 4.32 4.31 2kkuA18 THR 52 HG23 -0.09 0.01 -0.02 -0.04 1.22 1.08 2kkuA18 GLY 53 H -0.41 0.15 0.16 -0.55 8.43 7.78 2kkuA18 GLY 53 HA2 -0.22 0.03 0.37 -0.51 4.01 3.68 2kkuA18 GLY 53 HA3 -0.09 0.22 0.86 -0.51 4.01 4.48 2kkuA18 PHE 54 H 0.09 0.35 0.12 -0.55 8.34 8.34 2kkuA18 PHE 54 HA 0.02 0.00 0.62 -0.75 4.62 4.51 2kkuA18 PHE 54 HB2 0.18 -0.03 0.01 -0.04 3.15 3.27 2kkuA18 PHE 54 HB3 0.46 0.12 0.02 -0.04 3.06 3.61 2kkuA18 PHE 54 HD2 0.12 0.11 -0.32 -0.04 7.28 7.16 2kkuA18 PHE 54 HE2 0.11 -0.01 -0.24 -0.04 7.38 7.20 2kkuA18 PHE 54 HZ 0.09 -0.12 -0.02 -0.04 7.32 7.22 2kkuA18 VAL 55 H 0.22 0.54 0.02 -0.55 8.24 8.47 2kkuA18 VAL 55 HA -0.02 0.09 0.74 -0.75 4.13 4.19 2kkuA18 VAL 55 HB -0.06 0.01 0.17 -0.04 2.12 2.20 2kkuA18 VAL 55 HG13 0.17 0.04 -0.03 -0.04 0.97 1.11 2kkuA18 VAL 55 HG23 -0.65 -0.04 -0.03 -0.04 0.95 0.19 2kkuA18 GLY 56 H 0.24 0.44 0.23 -0.55 8.43 8.78 2kkuA18 GLY 56 HA2 -0.78 -0.09 0.27 -0.51 4.01 2.90 2kkuA18 GLY 56 HA3 0.16 0.30 0.55 -0.51 4.01 4.50 2kkuA18 GLU 57 H 0.01 0.63 0.25 -0.55 8.60 8.95 2kkuA18 GLU 57 HA -0.05 0.03 0.77 -0.75 4.29 4.29 2kkuA18 GLU 57 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.12 2kkuA18 GLU 57 HB3 -0.10 0.01 -0.08 -0.04 1.99 1.78 2kkuA18 GLU 57 HG2 -0.18 -0.06 -0.11 -0.04 2.34 1.94 2kkuA18 GLU 57 HG3 -0.01 0.07 -0.17 -0.04 2.34 2.19 2kkuA18 ALA 58 H -0.05 0.28 0.27 -0.55 8.40 8.35 2kkuA18 ALA 58 HA 0.06 0.21 0.34 -0.75 4.34 4.19 2kkuA18 ALA 58 HB3 0.14 0.06 -0.04 -0.04 1.41 1.53 2kkuA18 ARG 59 H 0.04 0.71 0.21 -0.55 8.46 8.87 2kkuA18 ARG 59 HA 0.04 0.12 1.08 -0.75 4.34 4.82 2kkuA18 ARG 59 HB2 0.03 -0.05 0.02 -0.04 1.90 1.86 2kkuA18 ARG 59 HB3 0.03 0.10 -0.01 -0.04 1.80 1.88 2kkuA18 ARG 59 HG2 0.03 -0.06 -0.25 -0.04 1.67 1.35 2kkuA18 ARG 59 HG3 0.02 -0.03 -0.05 -0.04 1.67 1.58 2kkuA18 ARG 59 HD2 0.02 0.13 -0.04 -0.04 3.22 3.30 2kkuA18 ARG 59 HD3 0.02 -0.01 0.11 -0.04 3.22 3.31 2kkuA18 ILE 60 H 0.07 0.45 0.09 -0.55 8.25 8.31 2kkuA18 ILE 60 HA 0.09 0.05 0.46 -0.75 4.18 4.02 2kkuA18 ILE 60 HB 0.09 0.02 0.02 -0.04 1.89 1.97 2kkuA18 ILE 60 HG12 0.27 -0.01 -0.15 -0.04 1.49 1.55 2kkuA18 ILE 60 HG13 0.20 -0.05 -0.35 -0.04 1.21 0.97 2kkuA18 ILE 60 HG23 0.11 -0.05 -0.24 -0.04 0.93 0.71 2kkuA18 ILE 60 HD13 0.14 0.01 -0.10 -0.04 0.88 0.88 2kkuA18 LYS 61 H 0.05 0.39 0.22 -0.55 8.42 8.53 2kkuA18 LYS 61 HA 0.04 0.09 0.75 -0.75 4.32 4.45 2kkuA18 LYS 61 HB2 0.01 0.22 0.13 -0.04 1.87 2.19 2kkuA18 LYS 61 HB3 0.03 -0.17 0.15 -0.04 1.79 1.77 2kkuA18 LYS 61 HG2 0.03 0.06 -0.43 -0.04 1.46 1.09 2kkuA18 LYS 61 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 2kkuA18 LYS 61 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2kkuA18 LYS 61 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2kkuA18 LYS 61 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2kkuA18 LYS 61 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 2kkuA18 ARG 62 H 0.05 0.14 0.13 -0.55 8.46 8.23 2kkuA18 ARG 62 HA 0.06 0.00 0.29 -0.75 4.34 3.94 2kkuA18 ARG 62 HB2 0.08 0.04 0.00 -0.04 1.90 1.98 2kkuA18 ARG 62 HB3 0.06 0.03 0.14 -0.04 1.80 1.99 2kkuA18 ARG 62 HG2 0.07 -0.04 0.08 -0.04 1.67 1.74 2kkuA18 ARG 62 HG3 0.11 0.01 0.09 -0.04 1.67 1.83 2kkuA18 ARG 62 HD2 0.11 0.01 -0.01 -0.04 3.22 3.28 2kkuA18 ARG 62 HD3 0.08 0.02 0.03 -0.04 3.22 3.30 2kkuA18 VAL 63 H 0.07 0.10 0.07 -0.55 8.24 7.93 2kkuA18 VAL 63 HA 0.03 0.32 0.73 -0.75 4.13 4.46 2kkuA18 VAL 63 HB 0.08 -0.05 -0.14 -0.04 2.12 1.97 2kkuA18 VAL 63 HG13 0.10 0.00 -0.16 -0.04 0.97 0.88 2kkuA18 VAL 63 HG23 0.10 0.01 0.04 -0.04 0.95 1.05 2kkuA18 VAL 64 H 0.01 0.64 0.24 -0.55 8.24 8.59 2kkuA18 VAL 64 HA 0.12 0.10 0.59 -0.75 4.13 4.18 2kkuA18 VAL 64 HB 0.13 -0.08 0.19 -0.04 2.12 2.32 2kkuA18 VAL 64 HG13 0.27 -0.00 -0.15 -0.04 0.97 1.05 2kkuA18 VAL 64 HG23 0.26 0.07 -0.03 -0.04 0.95 1.20 2kkuA18 LEU 65 H 0.12 0.21 0.19 -0.55 8.37 8.35 2kkuA18 LEU 65 HA 0.20 0.22 0.71 -0.75 4.35 4.72 2kkuA18 LEU 65 HB2 0.07 -0.03 0.15 -0.04 1.64 1.80 2kkuA18 LEU 65 HB3 0.08 0.01 -0.00 -0.04 1.64 1.68 2kkuA18 LEU 65 HG 0.08 0.13 0.04 -0.04 1.64 1.85 2kkuA18 LEU 65 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2kkuA18 LEU 65 HD23 0.08 -0.02 -0.20 -0.04 0.89 0.72 2kkuA18 SER 66 H 0.35 0.76 0.30 -0.55 8.46 9.32 2kkuA18 SER 66 HA 0.05 0.07 0.63 -0.75 4.49 4.48 2kkuA18 SER 66 HB2 -0.00 0.09 -0.15 -0.04 3.95 3.85 2kkuA18 SER 66 HB3 -0.37 0.04 -0.06 -0.04 3.93 3.49 2kkuA18 GLU 67 H 0.01 0.17 0.14 -0.55 8.60 8.37 2kkuA18 GLU 67 HA 0.15 0.31 0.68 -0.75 4.29 4.67 2kkuA18 GLU 67 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2kkuA18 GLU 67 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 2kkuA18 GLU 67 HG2 0.05 -0.00 -0.17 -0.04 2.34 2.17 2kkuA18 GLU 67 HG3 0.04 -0.03 -0.09 -0.04 2.34 2.23 2kkuA18 ASN 68 H -0.14 0.04 -0.16 -0.55 8.53 7.72 2kkuA18 ASN 68 HA -0.18 0.29 0.85 -0.75 4.76 4.96 2kkuA18 ASN 68 HB2 -0.22 -0.04 0.13 -0.04 2.88 2.71 2kkuA18 ASN 68 HB3 -0.21 -0.08 0.06 -0.04 2.79 2.52 2kkuA18 ASN 68 HD21 -0.10 -0.03 0.00 -0.04 7.03 6.86 2kkuA18 ASN 68 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.68 2kkuA18 PRO 69 HA -0.91 0.14 0.40 -0.51 4.44 3.56 2kkuA18 PRO 69 HB2 -0.92 0.01 -0.04 -0.04 2.28 1.29 2kkuA18 PRO 69 HB3 -2.39 0.09 0.03 -0.04 2.02 -0.30 2kkuA18 PRO 69 HG2 -0.53 -0.01 0.02 -0.04 2.03 1.47 2kkuA18 PRO 69 HG3 -1.16 0.13 0.02 -0.04 2.03 0.97 2kkuA18 PRO 69 HD2 -0.34 0.10 0.23 -0.04 3.68 3.63 2kkuA18 PRO 69 HD3 -0.67 0.29 0.03 -0.04 3.65 3.26 2kkuA18 MET 70 H -0.40 0.13 -0.40 -0.55 8.47 7.26 2kkuA18 MET 70 HA 0.04 0.09 0.32 -0.75 4.52 4.22 2kkuA18 MET 70 HB2 -0.14 0.03 0.02 -0.04 2.15 2.01 2kkuA18 MET 70 HB3 -0.04 0.04 0.03 -0.04 2.03 2.02 2kkuA18 MET 70 HG2 -0.05 0.07 0.00 -0.04 2.63 2.62 2kkuA18 MET 70 HG3 0.03 -0.02 -0.00 -0.04 2.56 2.53 2kkuA18 MET 70 HE3 -0.12 0.02 0.04 -0.04 2.10 2.00 2kkuA18 GLN 71 H -0.51 0.27 -0.39 -0.55 8.47 7.30 2kkuA18 GLN 71 HA -0.19 0.09 0.39 -0.75 4.36 3.90 2kkuA18 GLN 71 HB2 -0.51 0.13 0.03 -0.04 2.15 1.76 2kkuA18 GLN 71 HB3 -0.20 0.05 0.03 -0.04 2.02 1.86 2kkuA18 GLN 71 HG2 -0.17 0.00 -0.01 -0.04 2.40 2.18 2kkuA18 GLN 71 HG3 -0.27 -0.05 0.05 -0.04 2.39 2.08 2kkuA18 GLN 71 HE21 -0.10 -0.01 -0.00 -0.04 6.97 6.82 2kkuA18 GLN 71 HE22 -0.08 0.04 0.01 -0.04 7.69 7.62 2kkuA18 PHE 72 H -0.78 0.26 -0.40 -0.55 8.34 6.87 2kkuA18 PHE 72 HA -0.07 0.11 0.43 -0.75 4.62 4.34 2kkuA18 PHE 72 HB2 -0.73 0.15 0.01 -0.04 3.15 2.53 2kkuA18 PHE 72 HB3 -0.09 -0.01 0.05 -0.04 3.06 2.97 2kkuA18 PHE 72 HD2 -0.17 0.01 -0.07 -0.04 7.28 7.01 2kkuA18 PHE 72 HE2 0.09 -0.01 -0.23 -0.04 7.38 7.18 2kkuA18 PHE 72 HZ 0.11 0.14 -0.26 -0.04 7.32 7.27 2kkuA18 PHE 73 H -0.31 0.25 -0.47 -0.55 8.34 7.26 2kkuA18 PHE 73 HA 0.02 0.02 0.74 -0.75 4.62 4.64 2kkuA18 PHE 73 HB2 -0.08 0.16 0.14 -0.04 3.15 3.32 2kkuA18 PHE 73 HB3 -0.06 -0.05 0.09 -0.04 3.06 3.00 2kkuA18 PHE 73 HD2 -0.10 0.03 0.05 -0.04 7.28 7.22 2kkuA18 PHE 73 HE2 -0.21 0.09 -0.19 -0.04 7.38 7.03 2kkuA18 PHE 73 HZ -0.22 0.01 -0.25 -0.04 7.32 6.83 2kkuA18 GLU 74 H 0.01 0.29 -0.01 -0.55 8.60 8.34 2kkuA18 GLU 74 HA 0.00 0.09 0.46 -0.75 4.29 4.09 2kkuA18 GLU 74 HB2 -0.04 0.02 0.06 -0.04 2.09 2.09 2kkuA18 GLU 74 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 2kkuA18 GLU 74 HG2 -0.10 -0.05 0.18 -0.04 2.34 2.33 2kkuA18 GLU 74 HG3 -0.09 0.09 -0.14 -0.04 2.34 2.16 2kkuA18 THR 75 H -0.09 0.13 -0.44 -0.55 8.28 7.34 2kkuA18 THR 75 HA -0.20 0.11 0.55 -0.75 4.39 4.10 2kkuA18 THR 75 HB -0.37 -0.10 0.14 -0.04 4.32 3.95 2kkuA18 THR 75 HG23 -0.90 -0.01 -0.10 -0.04 1.22 0.17 2kkuA18 PHE 76 H -0.03 0.28 -0.10 -0.55 8.34 7.94 2kkuA18 PHE 76 HA 0.00 0.18 0.69 -0.75 4.62 4.74 2kkuA18 PHE 76 HB2 -0.01 0.01 0.21 -0.04 3.15 3.33 2kkuA18 PHE 76 HB3 -0.02 -0.07 -0.02 -0.04 3.06 2.91 2kkuA18 PHE 76 HD2 -0.01 0.04 0.01 -0.04 7.28 7.28 2kkuA18 PHE 76 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2kkuA18 PHE 76 HZ -0.00 0.03 -0.04 -0.04 7.32 7.26 2kkuA18 GLY 77 H 0.27 0.41 0.32 -0.55 8.43 8.89 2kkuA18 GLY 77 HA2 0.30 -0.11 0.52 -0.51 4.01 4.21 2kkuA18 GLY 77 HA3 0.11 0.20 0.59 -0.51 4.01 4.40 2kkuA18 ASP 78 H 0.04 0.42 0.32 -0.55 8.40 8.64 2kkuA18 ASP 78 HA -0.03 0.02 0.35 -0.75 4.63 4.21 2kkuA18 ASP 78 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.75 2kkuA18 ASP 78 HB3 0.02 0.07 0.12 -0.04 2.70 2.86 2kkuA18 ARG 79 H 0.06 0.09 -0.48 -0.55 8.46 7.57 2kkuA18 ARG 79 HA -0.07 0.21 0.45 -0.75 4.34 4.17 2kkuA18 ARG 79 HB2 0.05 -0.14 -0.08 -0.04 1.90 1.69 2kkuA18 ARG 79 HB3 -0.14 0.01 -0.19 -0.04 1.80 1.44 2kkuA18 ARG 79 HG2 0.07 -0.03 -0.02 -0.04 1.67 1.65 2kkuA18 ARG 79 HG3 0.09 -0.02 -0.06 -0.04 1.67 1.64 2kkuA18 ARG 79 HD2 -0.05 0.27 0.01 -0.04 3.22 3.41 2kkuA18 ARG 79 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.09 2kkuA18 VAL 80 H 0.01 0.03 -0.39 -0.55 8.24 7.35 2kkuA18 VAL 80 HA -0.15 0.07 0.51 -0.75 4.13 3.80 2kkuA18 VAL 80 HB 0.10 0.33 0.18 -0.04 2.12 2.70 2kkuA18 VAL 80 HG13 -0.18 -0.06 0.09 -0.04 0.97 0.78 2kkuA18 VAL 80 HG23 0.04 -0.08 0.02 -0.04 0.95 0.89 2kkuA18 PHE 81 H -0.06 0.31 0.27 -0.55 8.34 8.31 2kkuA18 PHE 81 HA -0.32 0.11 0.37 -0.75 4.62 4.03 2kkuA18 PHE 81 HB2 0.01 0.11 0.20 -0.04 3.15 3.43 2kkuA18 PHE 81 HB3 -0.36 -0.02 0.11 -0.04 3.06 2.75 2kkuA18 PHE 81 HD2 0.15 0.01 0.07 -0.04 7.28 7.47 2kkuA18 PHE 81 HE2 -0.08 -0.04 0.07 -0.04 7.38 7.28 2kkuA18 PHE 81 HZ -0.11 0.07 0.02 -0.04 7.32 7.26 2kkuA18 LEU 82 H -0.47 0.12 -0.49 -0.55 8.37 6.98 2kkuA18 LEU 82 HA -0.68 0.10 0.47 -0.75 4.35 3.49 2kkuA18 LEU 82 HB2 -0.53 -0.12 0.09 -0.04 1.64 1.04 2kkuA18 LEU 82 HB3 -0.84 0.08 -0.21 -0.04 1.64 0.64 2kkuA18 LEU 82 HG -0.24 0.05 -0.32 -0.04 1.64 1.09 2kkuA18 LEU 82 HD13 -0.09 -0.01 -0.28 -0.04 0.93 0.50 2kkuA18 LEU 82 HD23 -0.97 -0.00 -0.08 -0.04 0.89 -0.21 2kkuA18 THR 83 H -0.38 0.04 0.12 -0.55 8.28 7.50 2kkuA18 THR 83 HA -0.80 0.33 0.81 -0.75 4.39 3.97 2kkuA18 THR 83 HB -0.25 0.20 -0.02 -0.04 4.32 4.21 2kkuA18 THR 83 HG23 -0.22 -0.09 0.01 -0.04 1.22 0.88 2kkuA18 LYS 84 H -0.83 0.26 0.14 -0.55 8.42 7.43 2kkuA18 LYS 84 HA -0.65 0.10 0.34 -0.75 4.32 3.36 2kkuA18 LYS 84 HB2 -0.34 0.05 0.13 -0.04 1.87 1.67 2kkuA18 LYS 84 HB3 -0.25 0.03 0.10 -0.04 1.79 1.63 2kkuA18 LYS 84 HG2 -0.10 0.01 -0.09 -0.04 1.46 1.23 2kkuA18 LYS 84 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.40 2kkuA18 LYS 84 HD2 -0.07 0.04 -0.02 -0.04 1.69 1.60 2kkuA18 LYS 84 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 2kkuA18 LYS 84 HE2 0.05 -0.06 0.03 -0.04 2.99 2.97 2kkuA18 LYS 84 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2kkuA18 ASP 85 H -0.25 0.11 -0.16 -0.55 8.40 7.55 2kkuA18 ASP 85 HA -0.07 0.12 0.49 -0.75 4.63 4.42 2kkuA18 ASP 85 HB2 -0.10 -0.04 0.04 -0.04 2.71 2.58 2kkuA18 ASP 85 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.69 2kkuA18 GLU 86 H -0.17 0.07 -0.23 -0.55 8.60 7.73 2kkuA18 GLU 86 HA 0.10 0.12 0.54 -0.75 4.29 4.29 2kkuA18 GLU 86 HB2 -0.21 -0.02 0.14 -0.04 2.09 1.96 2kkuA18 GLU 86 HB3 0.14 0.06 0.07 -0.04 1.99 2.22 2kkuA18 GLU 86 HG2 0.06 0.10 0.07 -0.04 2.34 2.53 2kkuA18 GLU 86 HG3 0.18 0.04 0.02 -0.04 2.34 2.54 2kkuA18 LEU 87 H -0.14 0.28 -0.31 -0.55 8.37 7.66 2kkuA18 LEU 87 HA 0.17 0.10 0.49 -0.75 4.35 4.35 2kkuA18 LEU 87 HB2 0.08 0.03 -0.04 -0.04 1.64 1.67 2kkuA18 LEU 87 HB3 -0.05 0.09 0.15 -0.04 1.64 1.78 2kkuA18 LEU 87 HG 0.03 0.01 -0.29 -0.04 1.64 1.35 2kkuA18 LEU 87 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.75 2kkuA18 LEU 87 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 2kkuA18 LYS 88 H -0.00 0.52 -0.05 -0.55 8.42 8.33 2kkuA18 LYS 88 HA 0.05 0.06 0.38 -0.75 4.32 4.05 2kkuA18 LYS 88 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2kkuA18 LYS 88 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 2kkuA18 LYS 88 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 2kkuA18 LYS 88 HG3 -0.02 0.09 0.32 -0.04 1.46 1.81 2kkuA18 LYS 88 HD2 -0.00 -0.03 0.12 -0.04 1.69 1.74 2kkuA18 LYS 88 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2kkuA18 LYS 88 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2kkuA18 LYS 88 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2kkuA18 GLU 89 H 0.08 0.39 -0.19 -0.55 8.60 8.33 2kkuA18 GLU 89 HA 0.09 0.06 0.45 -0.75 4.29 4.14 2kkuA18 GLU 89 HB2 0.14 -0.01 0.05 -0.04 2.09 2.23 2kkuA18 GLU 89 HB3 0.09 0.04 0.10 -0.04 1.99 2.18 2kkuA18 GLU 89 HG2 0.13 0.06 0.21 -0.04 2.34 2.70 2kkuA18 GLU 89 HG3 0.22 0.11 -0.09 -0.04 2.34 2.54 2kkuA18 TYR 90 H 0.26 0.27 -0.44 -0.55 8.29 7.83 2kkuA18 TYR 90 HA 0.18 0.03 0.48 -0.75 4.56 4.49 2kkuA18 TYR 90 HB2 0.22 0.08 0.17 -0.04 3.06 3.48 2kkuA18 TYR 90 HB3 0.19 0.10 0.23 -0.04 2.98 3.46 2kkuA18 TYR 90 HD2 0.28 -0.01 -0.01 -0.04 7.15 7.37 2kkuA18 TYR 90 HE2 0.24 -0.00 -0.03 -0.04 6.85 7.01 2kkuA18 MET 91 H 0.18 0.53 -0.11 -0.55 8.47 8.52 2kkuA18 MET 91 HA -0.05 0.08 0.42 -0.75 4.52 4.21 2kkuA18 MET 91 HB2 0.09 0.05 0.13 -0.04 2.15 2.37 2kkuA18 MET 91 HB3 0.09 -0.00 0.01 -0.04 2.03 2.08 2kkuA18 MET 91 HG2 0.29 -0.00 -0.00 -0.04 2.63 2.88 2kkuA18 MET 91 HG3 0.28 0.16 0.04 -0.04 2.56 2.99 2kkuA18 MET 91 HE3 0.04 -0.02 -0.12 -0.04 2.10 1.96 2kkuA18 LYS 92 H 0.06 0.49 -0.14 -0.55 8.42 8.27 2kkuA18 LYS 92 HA -0.01 0.07 0.44 -0.75 4.32 4.06 2kkuA18 LYS 92 HB2 0.03 0.04 0.12 -0.04 1.87 2.01 2kkuA18 LYS 92 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.73 2kkuA18 LYS 92 HG2 0.02 0.29 0.10 -0.04 1.46 1.84 2kkuA18 LYS 92 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2kkuA18 LYS 92 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2kkuA18 LYS 92 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.63 2kkuA18 LYS 92 HE2 0.02 -0.06 -0.29 -0.04 2.99 2.62 2kkuA18 LYS 92 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2kkuA18 SER 93 H 0.07 0.37 -0.45 -0.55 8.46 7.91 2kkuA18 SER 93 HA 0.17 -0.02 0.46 -0.75 4.49 4.35 2kkuA18 SER 93 HB2 0.27 0.11 0.19 -0.04 3.95 4.49 2kkuA18 SER 93 HB3 0.12 0.25 0.23 -0.04 3.93 4.49 2kkuA18 GLN 94 H -0.03 0.42 -0.26 -0.55 8.47 8.06 2kkuA18 GLN 94 HA 0.05 0.02 0.30 -0.75 4.36 3.98 2kkuA18 GLN 94 HB2 -0.08 0.12 0.07 -0.04 2.15 2.23 2kkuA18 GLN 94 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.06 2kkuA18 GLN 94 HG2 -0.41 0.37 0.15 -0.04 2.40 2.47 2kkuA18 GLN 94 HG3 -0.36 -0.04 0.02 -0.04 2.39 1.97 2kkuA18 GLN 94 HE21 -0.27 0.05 0.02 -0.04 6.97 6.73 2kkuA18 GLN 94 HE22 0.11 -0.03 -0.03 -0.04 7.69 7.70 2kkuA18 GLU 95 H -0.01 0.17 -0.74 -0.55 8.60 7.47 2kkuA18 GLU 95 HA -0.00 0.07 0.50 -0.75 4.29 4.10 2kkuA18 GLU 95 HB2 -0.02 0.00 0.02 -0.04 2.09 2.06 2kkuA18 GLU 95 HB3 -0.00 0.00 -0.14 -0.04 1.99 1.81 2kkuA18 GLU 95 HG2 -0.02 0.07 0.09 -0.04 2.34 2.43 2kkuA18 GLU 95 HG3 -0.05 0.02 -0.09 -0.04 2.34 2.18 2kkuA18 ARG 96 H -0.10 0.29 0.05 -0.55 8.46 8.15 2kkuA18 ARG 96 HA -0.18 0.15 0.76 -0.75 4.34 4.31 2kkuA18 ARG 96 HB2 -0.51 -0.04 0.05 -0.04 1.90 1.37 2kkuA18 ARG 96 HB3 -0.26 -0.02 0.09 -0.04 1.80 1.56 2kkuA18 ARG 96 HG2 -0.33 0.18 0.17 -0.04 1.67 1.65 2kkuA18 ARG 96 HG3 -1.42 -0.00 0.04 -0.04 1.67 0.25 2kkuA18 ARG 96 HD2 -0.31 -0.05 -0.06 -0.04 3.22 2.76 2kkuA18 ARG 96 HD3 -0.66 -0.02 -0.03 -0.04 3.22 2.47 2kkuA18 TRP 97 H -0.13 0.28 0.22 -0.55 7.97 7.79 2kkuA18 TRP 97 HA 0.01 0.09 0.69 -0.75 4.62 4.65 2kkuA18 TRP 97 HB2 0.01 0.09 0.12 -0.04 3.23 3.41 2kkuA18 TRP 97 HB3 0.02 -0.05 0.07 -0.04 3.23 3.23 2kkuA18 TRP 97 HD1 0.03 -0.04 0.14 -0.04 7.22 7.30 2kkuA18 TRP 97 HE1 0.03 -0.03 0.02 -0.04 10.20 10.18 2kkuA18 TRP 97 HE3 0.01 0.06 0.04 -0.04 7.59 7.67 2kkuA18 TRP 97 HZ2 0.02 -0.03 -0.00 -0.04 7.44 7.39 2kkuA18 TRP 97 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.10 2kkuA18 TRP 97 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 2kkuA18 GLY 98 H 0.15 0.14 -0.17 -0.55 8.43 7.99 2kkuA18 GLY 98 HA2 0.09 0.09 0.56 -0.51 4.01 4.24 2kkuA18 GLY 98 HA3 0.07 0.06 0.23 -0.51 4.01 3.86 2kkuA18 ARG 99 H 0.03 0.34 0.16 -0.55 8.46 8.45 2kkuA18 ARG 99 HA 0.01 0.17 0.65 -0.75 4.34 4.41 2kkuA18 ARG 99 HB2 0.02 0.15 -0.28 -0.04 1.90 1.75 2kkuA18 ARG 99 HB3 0.02 -0.07 -0.03 -0.04 1.80 1.68 2kkuA18 ARG 99 HG2 0.01 -0.05 -0.19 -0.04 1.67 1.40 2kkuA18 ARG 99 HG3 0.01 0.05 0.03 -0.04 1.67 1.71 2kkuA18 ARG 99 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 2kkuA18 ARG 99 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 2kkuA18 ARG 100 H 0.00 0.33 0.21 -0.55 8.46 8.45 2kkuA18 ARG 100 HA 0.01 0.02 0.31 -0.75 4.34 3.93 2kkuA18 ARG 100 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 2kkuA18 ARG 100 HB3 0.01 0.20 0.12 -0.04 1.80 2.09 2kkuA18 ARG 100 HG2 0.01 -0.01 -0.13 -0.04 1.67 1.50 2kkuA18 ARG 100 HG3 0.01 -0.03 -0.17 -0.04 1.67 1.43 2kkuA18 ARG 100 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.07 2kkuA18 ARG 100 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.14 2kkuA18 ARG 101 H 0.01 0.16 -0.05 -0.55 8.46 8.02 2kkuA18 ARG 101 HA 0.01 0.01 0.25 -0.75 4.34 3.86 2kkuA18 ARG 101 HB2 0.00 0.28 0.36 -0.04 1.90 2.50 2kkuA18 ARG 101 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2kkuA18 ARG 101 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2kkuA18 ARG 101 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 2kkuA18 ARG 101 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 2kkuA18 ARG 101 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 2kkuA18 GLU 102 H 0.01 0.26 0.02 -0.55 8.60 8.34 2kkuA18 GLU 102 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 2kkuA18 GLU 102 HB2 0.01 0.19 0.09 -0.04 2.09 2.34 2kkuA18 GLU 102 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2kkuA18 GLU 102 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 2kkuA18 GLU 102 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2kkuA18 SER 103 H 0.01 0.10 0.06 -0.55 8.46 8.08 2kkuA18 SER 103 HA 0.01 -0.02 0.36 -0.75 4.49 4.09 2kkuA18 SER 103 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 2kkuA18 SER 103 HB3 0.01 0.16 0.07 -0.04 3.93 4.13 2kkuA18 LYS 104 H 0.01 0.07 0.04 -0.55 8.42 7.99 2kkuA18 LYS 104 HA 0.02 0.14 0.69 -0.75 4.32 4.42 2kkuA18 LYS 104 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 2kkuA18 LYS 104 HB3 0.01 0.03 0.06 -0.04 1.79 1.86 2kkuA18 LYS 104 HG2 0.01 -0.10 -0.03 -0.04 1.46 1.30 2kkuA18 LYS 104 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2kkuA18 LYS 104 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2kkuA18 LYS 104 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2kkuA18 LYS 104 HE2 0.02 -0.06 -0.24 -0.04 2.99 2.67 2kkuA18 LYS 104 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2kkuA18 LYS 105 H 0.03 0.39 0.24 -0.55 8.42 8.53 2kkuA18 LYS 105 HA 0.02 0.06 0.76 -0.75 4.32 4.41 2kkuA18 LYS 105 HB2 0.02 -0.08 -0.23 -0.04 1.87 1.53 2kkuA18 LYS 105 HB3 0.03 0.12 0.02 -0.04 1.79 1.92 2kkuA18 LYS 105 HG2 0.03 0.13 0.05 -0.04 1.46 1.63 2kkuA18 LYS 105 HG3 0.02 -0.07 0.05 -0.04 1.46 1.41 2kkuA18 LYS 105 HD2 0.02 0.08 0.00 -0.04 1.69 1.74 2kkuA18 LYS 105 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2kkuA18 LYS 105 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2kkuA18 LYS 105 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2kkuA18 LYS 106 H 0.04 0.05 0.12 -0.55 8.42 8.07 2kkuA18 LYS 106 HA 0.09 0.11 0.64 -0.75 4.32 4.41 2kkuA18 LYS 106 HB2 0.07 0.24 0.23 -0.04 1.87 2.37 2kkuA18 LYS 106 HB3 0.04 -0.05 0.12 -0.04 1.79 1.86 2kkuA18 LYS 106 HG2 0.06 0.01 -0.37 -0.04 1.46 1.12 2kkuA18 LYS 106 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.37 2kkuA18 LYS 106 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 2kkuA18 LYS 106 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 2kkuA18 LYS 106 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 2kkuA18 LYS 106 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2kkuA18 LYS 107 H 0.23 0.34 0.25 -0.55 8.42 8.67 2kkuA18 LYS 107 HA 0.06 0.13 0.61 -0.75 4.32 4.37 2kkuA18 LYS 107 HB2 0.09 0.10 -0.09 -0.04 1.87 1.93 2kkuA18 LYS 107 HB3 0.35 -0.08 -0.00 -0.04 1.79 2.02 2kkuA18 LYS 107 HG2 -0.50 -0.03 -0.10 -0.04 1.46 0.79 2kkuA18 LYS 107 HG3 -0.30 0.00 -0.47 -0.04 1.46 0.65 2kkuA18 LYS 107 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 2kkuA18 LYS 107 HD3 -0.15 0.24 0.04 -0.04 1.68 1.77 2kkuA18 LYS 107 HE2 -0.08 0.06 -0.00 -0.04 2.99 2.92 2kkuA18 LYS 107 HE3 -0.03 -0.15 0.11 -0.04 2.99 2.88 2kkuA18 LEU 108 H 0.01 0.20 0.00 -0.55 8.37 8.04 2kkuA18 LEU 108 HA 0.14 0.07 0.59 -0.75 4.35 4.40 2kkuA18 LEU 108 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 2kkuA18 LEU 108 HB3 -0.05 0.01 0.12 -0.04 1.64 1.68 2kkuA18 LEU 108 HG -0.06 0.00 -0.06 -0.04 1.64 1.49 2kkuA18 LEU 108 HD13 0.05 0.06 -0.23 -0.04 0.93 0.77 2kkuA18 LEU 108 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2kkuA18 TRP 109 H 0.51 0.47 0.22 -0.55 7.97 8.63 2kkuA18 TRP 109 HA 0.11 0.11 0.90 -0.75 4.62 4.99 2kkuA18 TRP 109 HB2 0.28 0.05 -0.04 -0.04 3.23 3.48 2kkuA18 TRP 109 HB3 0.36 -0.05 -0.05 -0.04 3.23 3.45 2kkuA18 TRP 109 HD1 0.04 0.41 -0.10 -0.04 7.22 7.54 2kkuA18 TRP 109 HE1 0.05 0.01 -0.02 -0.04 10.20 10.20 2kkuA18 TRP 109 HE3 0.12 -0.02 -0.31 -0.04 7.59 7.34 2kkuA18 TRP 109 HZ2 0.13 0.03 -0.03 -0.04 7.44 7.52 2kkuA18 TRP 109 HZ3 0.11 0.04 -0.13 -0.04 7.13 7.11 2kkuA18 TRP 109 HH2 0.31 0.02 -0.05 -0.04 7.19 7.42 2kkuA18 MET 110 H 0.24 0.55 0.32 -0.55 8.47 9.03 2kkuA18 MET 110 HA 0.12 0.28 0.80 -0.75 4.52 4.97 2kkuA18 MET 110 HB2 0.08 0.01 -0.14 -0.04 2.15 2.05 2kkuA18 MET 110 HB3 0.11 0.05 -0.19 -0.04 2.03 1.96 2kkuA18 MET 110 HG2 0.09 -0.01 0.06 -0.04 2.63 2.73 2kkuA18 MET 110 HG3 0.08 -0.11 0.20 -0.04 2.56 2.70 2kkuA18 MET 110 HE3 0.18 0.03 0.01 -0.04 2.10 2.28 2kkuA18 ALA 111 H -0.23 0.55 0.12 -0.55 8.40 8.30 2kkuA18 ALA 111 HA -0.38 0.11 0.66 -0.75 4.34 3.98 2kkuA18 ALA 111 HB3 -0.93 -0.01 0.05 -0.04 1.41 0.48 2kkuA18 ILE 112 H -0.04 0.59 0.12 -0.55 8.25 8.38 2kkuA18 ILE 112 HA 0.03 0.13 0.52 -0.75 4.18 4.11 2kkuA18 ILE 112 HB 0.23 -0.04 0.18 -0.04 1.89 2.22 2kkuA18 ILE 112 HG12 0.15 -0.02 -0.08 -0.04 1.49 1.50 2kkuA18 ILE 112 HG13 0.12 0.08 0.06 -0.04 1.21 1.44 2kkuA18 ILE 112 HG23 0.19 0.00 -0.16 -0.04 0.93 0.91 2kkuA18 ILE 112 HD13 0.38 -0.01 -0.02 -0.04 0.88 1.19 2kkuA18 GLU 113 H -0.02 0.48 0.01 -0.55 8.60 8.53 2kkuA18 GLU 113 HA -0.21 0.06 0.56 -0.75 4.29 3.94 2kkuA18 GLU 113 HB2 -0.16 0.06 0.01 -0.04 2.09 1.97 2kkuA18 GLU 113 HB3 -0.02 -0.15 -0.05 -0.04 1.99 1.72 2kkuA18 GLU 113 HG2 -0.04 -0.03 -0.23 -0.04 2.34 2.00 2kkuA18 GLU 113 HG3 -0.18 0.09 -0.12 -0.04 2.34 2.09 2kkuA18 LEU 114 H -0.05 0.33 0.27 -0.55 8.37 8.37 2kkuA18 LEU 114 HA 0.04 0.19 0.74 -0.75 4.35 4.56 2kkuA18 LEU 114 HB2 0.12 -0.07 -0.02 -0.04 1.64 1.63 2kkuA18 LEU 114 HB3 0.17 0.01 -0.04 -0.04 1.64 1.74 2kkuA18 LEU 114 HG -0.07 -0.01 -0.12 -0.04 1.64 1.40 2kkuA18 LEU 114 HD13 -0.01 0.03 -0.29 -0.04 0.93 0.62 2kkuA18 LEU 114 HD23 0.05 -0.07 -0.23 -0.04 0.89 0.60 2kkuA18 GLU 115 H 0.02 0.61 0.30 -0.55 8.60 8.99 2kkuA18 GLU 115 HA -0.00 0.16 0.96 -0.75 4.29 4.65 2kkuA18 GLU 115 HB2 0.01 -0.04 0.19 -0.04 2.09 2.21 2kkuA18 GLU 115 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 2kkuA18 GLU 115 HG2 0.02 0.07 -0.02 -0.04 2.34 2.37 2kkuA18 GLU 115 HG3 0.02 -0.04 -0.21 -0.04 2.34 2.07 2kkuA18 ASP 116 H 0.01 0.23 0.25 -0.55 8.40 8.35 2kkuA18 ASP 116 HA 0.02 0.06 0.34 -0.75 4.63 4.30 2kkuA18 ASP 116 HB2 0.02 -0.02 -0.07 -0.04 2.71 2.60 2kkuA18 ASP 116 HB3 0.03 0.04 -0.17 -0.04 2.70 2.55 2kkuA18 VAL 117 H 0.01 0.36 -0.09 -0.55 8.24 7.97 2kkuA18 VAL 117 HA 0.06 0.10 0.51 -0.75 4.13 4.04 2kkuA18 VAL 117 HB -0.09 0.02 0.05 -0.04 2.12 2.06 2kkuA18 VAL 117 HG13 -0.46 -0.04 -0.29 -0.04 0.97 0.14 2kkuA18 VAL 117 HG23 -0.01 -0.02 -0.27 -0.04 0.95 0.61 2kkuA18 LYS 118 H 0.07 0.32 0.37 -0.55 8.42 8.63 2kkuA18 LYS 118 HA 0.06 0.07 0.65 -0.75 4.32 4.35 2kkuA18 LYS 118 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 2kkuA18 LYS 118 HB3 -0.05 -0.10 -0.07 -0.04 1.79 1.53 2kkuA18 LYS 118 HG2 0.05 -0.04 0.00 -0.04 1.46 1.44 2kkuA18 LYS 118 HG3 0.05 -0.00 0.10 -0.04 1.46 1.56 2kkuA18 LYS 118 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 2kkuA18 LYS 118 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 2kkuA18 LYS 118 HE2 0.03 0.23 0.01 -0.04 2.99 3.22 2kkuA18 LYS 118 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 2kkuA18 LYS 119 H 0.05 0.15 0.21 -0.55 8.42 8.28 2kkuA18 LYS 119 HA -0.05 0.24 0.99 -0.75 4.32 4.74 2kkuA18 LYS 119 HB2 0.04 -0.03 0.13 -0.04 1.87 1.96 2kkuA18 LYS 119 HB3 -0.03 -0.02 -0.07 -0.04 1.79 1.64 2kkuA18 LYS 119 HG2 0.19 0.04 -0.12 -0.04 1.46 1.52 2kkuA18 LYS 119 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2kkuA18 LYS 119 HD2 -0.73 0.18 0.08 -0.04 1.69 1.18 2kkuA18 LYS 119 HD3 -0.64 -0.09 -0.02 -0.04 1.68 0.89 2kkuA18 LYS 119 HE2 -0.15 -0.09 -0.03 -0.04 2.99 2.68 2kkuA18 LYS 119 HE3 -0.14 0.03 -0.11 -0.04 2.99 2.73 2kkuA18 TYR 120 H -0.08 0.65 0.14 -0.55 8.29 8.45 2kkuA18 TYR 120 HA 0.02 0.01 0.83 -0.75 4.56 4.67 2kkuA18 TYR 120 HB2 0.04 0.13 -0.17 -0.04 3.06 3.02 2kkuA18 TYR 120 HB3 0.04 0.17 0.07 -0.04 2.98 3.22 2kkuA18 TYR 120 HD2 0.09 0.01 -0.20 -0.04 7.15 7.00 2kkuA18 TYR 120 HE2 -0.13 0.01 -0.13 -0.04 6.85 6.55 2kkuA18 ASP 121 H 0.10 0.26 -0.10 -0.55 8.40 8.12 2kkuA18 ASP 121 HA 0.02 0.11 0.57 -0.75 4.63 4.58 2kkuA18 ASP 121 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 2kkuA18 ASP 121 HB3 0.02 -0.00 0.05 -0.04 2.70 2.72 2kkuA18 LYS 122 H 0.07 -0.02 -0.09 -0.55 8.42 7.84 2kkuA18 LYS 122 HA 0.02 0.15 0.61 -0.75 4.32 4.34 2kkuA18 LYS 122 HB2 -0.01 0.06 -0.07 -0.04 1.87 1.81 2kkuA18 LYS 122 HB3 0.01 -0.02 0.03 -0.04 1.79 1.78 2kkuA18 LYS 122 HG2 0.06 -0.09 0.07 -0.04 1.46 1.46 2kkuA18 LYS 122 HG3 -0.07 -0.00 -0.14 -0.04 1.46 1.21 2kkuA18 LYS 122 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.53 2kkuA18 LYS 122 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.56 2kkuA18 LYS 122 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 2kkuA18 LYS 122 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2kkuA18 PRO 123 HA 0.03 0.15 0.49 -0.51 4.44 4.59 2kkuA18 PRO 123 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 2kkuA18 PRO 123 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 2kkuA18 PRO 123 HG2 -0.00 -0.01 0.14 -0.04 2.03 2.11 2kkuA18 PRO 123 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 2kkuA18 PRO 123 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 2kkuA18 PRO 123 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 2kkuA18 ILE 124 H 0.03 0.33 0.17 -0.55 8.25 8.22 2kkuA18 ILE 124 HA -0.02 0.08 0.69 -0.75 4.18 4.18 2kkuA18 ILE 124 HB -0.04 -0.02 0.03 -0.04 1.89 1.82 2kkuA18 ILE 124 HG12 -0.21 -0.01 -0.15 -0.04 1.49 1.09 2kkuA18 ILE 124 HG13 -0.28 0.16 -0.12 -0.04 1.21 0.93 2kkuA18 ILE 124 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 2kkuA18 ILE 124 HD13 -1.02 -0.01 -0.08 -0.04 0.88 -0.27 2kkuA18 LYS 125 H 0.04 0.14 0.10 -0.55 8.42 8.14 2kkuA18 LYS 125 HA 0.04 0.12 0.58 -0.75 4.32 4.31 2kkuA18 LYS 125 HB2 0.03 -0.04 0.10 -0.04 1.87 1.91 2kkuA18 LYS 125 HB3 0.03 0.09 -0.03 -0.04 1.79 1.84 2kkuA18 LYS 125 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 2kkuA18 LYS 125 HG3 0.01 0.02 -0.05 -0.04 1.46 1.39 2kkuA18 LYS 125 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2kkuA18 LYS 125 HD3 0.01 -0.02 -0.27 -0.04 1.68 1.36 2kkuA18 LYS 125 HE2 0.01 -0.08 0.08 -0.04 2.99 2.96 2kkuA18 LYS 125 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2kkuA18 PRO 126 HA 0.44 0.01 0.38 -0.51 4.44 4.77 2kkuA18 PRO 126 HB2 0.04 0.18 0.02 -0.04 2.28 2.47 2kkuA18 PRO 126 HB3 -0.22 0.05 0.12 -0.04 2.02 1.92 2kkuA18 PRO 126 HG2 0.03 0.01 -0.01 -0.04 2.03 2.01 2kkuA18 PRO 126 HG3 -0.01 0.01 0.10 -0.04 2.03 2.10 2kkuA18 PRO 126 HD2 -0.00 0.07 0.17 -0.04 3.68 3.87 2kkuA18 PRO 126 HD3 -0.10 0.16 0.22 -0.04 3.65 3.89 2kkuA18 LYS 127 H 0.20 0.11 0.13 -0.55 8.42 8.31 2kkuA18 LYS 127 HA 0.04 0.12 0.55 -0.75 4.32 4.28 2kkuA18 LYS 127 HB2 0.06 0.02 0.10 -0.04 1.87 2.00 2kkuA18 LYS 127 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 2kkuA18 LYS 127 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 2kkuA18 LYS 127 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 2kkuA18 LYS 127 HD2 -0.01 -0.02 -0.14 -0.04 1.69 1.48 2kkuA18 LYS 127 HD3 -0.01 0.03 -0.30 -0.04 1.68 1.36 2kkuA18 LYS 127 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2kkuA18 LYS 127 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2kkuA18 ARG 128 H 0.01 0.11 -0.06 -0.55 8.46 7.96 2kkuA18 ARG 128 HA -0.03 0.16 0.55 -0.75 4.34 4.27 2kkuA18 ARG 128 HB2 -0.07 -0.01 0.06 -0.04 1.90 1.83 2kkuA18 ARG 128 HB3 -0.04 0.08 -0.26 -0.04 1.80 1.54 2kkuA18 ARG 128 HG2 -0.05 -0.09 -0.18 -0.04 1.67 1.31 2kkuA18 ARG 128 HG3 -0.14 0.02 -0.51 -0.04 1.67 1.00 2kkuA18 ARG 128 HD2 -0.06 -0.01 -0.08 -0.04 3.22 3.02 2kkuA18 ARG 128 HD3 -0.09 -0.04 -0.11 -0.04 3.22 2.93 2kkuA18 LEU 129 H -0.08 0.15 0.07 -0.55 8.37 7.97 2kkuA18 LEU 129 HA -0.16 0.09 0.62 -0.75 4.35 4.15 2kkuA18 LEU 129 HB2 -0.05 0.00 0.10 -0.04 1.64 1.65 2kkuA18 LEU 129 HB3 -0.08 0.00 0.08 -0.04 1.64 1.60 2kkuA18 LEU 129 HG -0.03 -0.00 -0.03 -0.04 1.64 1.54 2kkuA18 LEU 129 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 2kkuA18 LEU 129 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 2kkuA18 VAL 130 H -1.00 0.20 0.10 -0.55 8.24 6.98 2kkuA18 VAL 130 HA -0.33 0.19 0.74 -0.75 4.13 3.97 2kkuA18 VAL 130 HB -1.35 -0.02 0.12 -0.04 2.12 0.83 2kkuA18 VAL 130 HG13 -0.27 0.01 -0.18 -0.04 0.97 0.49 2kkuA18 VAL 130 HG23 -0.41 0.02 -0.12 -0.04 0.95 0.40 2kkuA18 PRO 131 HA -0.05 0.10 0.35 -0.51 4.44 4.33 2kkuA18 PRO 131 HB2 -0.05 -0.11 0.08 -0.04 2.28 2.16 2kkuA18 PRO 131 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 2kkuA18 PRO 131 HG2 -0.13 0.05 -0.05 -0.04 2.03 1.85 2kkuA18 PRO 131 HG3 -0.09 0.08 0.02 -0.04 2.03 1.99 2kkuA18 PRO 131 HD2 -0.19 0.12 0.08 -0.04 3.68 3.64 2kkuA18 PRO 131 HD3 -0.14 0.24 -0.06 -0.04 3.65 3.65 2kkuA18 VAL 132 H 0.00 0.15 0.15 -0.55 8.24 7.99 2kkuA18 VAL 132 HA 0.09 0.09 0.36 -0.75 4.13 3.92 2kkuA18 VAL 132 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 2kkuA18 VAL 132 HG13 0.13 0.01 -0.00 -0.04 0.97 1.07 2kkuA18 VAL 132 HG23 0.05 0.01 0.07 -0.04 0.95 1.05 2kkuA18 GLY 133 H -0.01 0.02 -0.18 -0.55 8.43 7.71 2kkuA18 GLY 133 HA2 0.10 0.06 0.43 -0.51 4.01 4.09 2kkuA18 GLY 133 HA3 -0.03 0.01 0.26 -0.51 4.01 3.74 2kkuA18 GLY 134 H -0.23 0.18 -0.60 -0.55 8.43 7.23 2kkuA18 GLY 134 HA2 -0.50 0.07 0.30 -0.51 4.01 3.37 2kkuA18 GLY 134 HA3 -1.27 0.10 0.45 -0.51 4.01 2.78 2kkuA18 GLN 135 H -0.42 0.54 0.29 -0.55 8.47 8.33 2kkuA18 GLN 135 HA -0.21 0.14 0.72 -0.75 4.36 4.26 2kkuA18 GLN 135 HB2 -0.17 -0.06 0.01 -0.04 2.15 1.88 2kkuA18 GLN 135 HB3 -0.12 0.05 -0.08 -0.04 2.02 1.83 2kkuA18 GLN 135 HG2 -0.23 -0.08 -0.22 -0.04 2.40 1.82 2kkuA18 GLN 135 HG3 -0.17 -0.01 -0.09 -0.04 2.39 2.08 2kkuA18 GLN 135 HE21 -0.18 0.18 -0.16 -0.04 6.97 6.77 2kkuA18 GLN 135 HE22 -0.12 -0.06 0.04 -0.04 7.69 7.51 2kkuA18 TYR 136 H -0.07 0.18 0.08 -0.55 8.29 7.93 2kkuA18 TYR 136 HA -0.15 0.04 0.91 -0.75 4.56 4.61 2kkuA18 TYR 136 HB2 -0.11 -0.01 0.17 -0.04 3.06 3.07 2kkuA18 TYR 136 HB3 -0.10 0.06 0.02 -0.04 2.98 2.92 2kkuA18 TYR 136 HD2 -0.11 0.15 0.06 -0.04 7.15 7.21 2kkuA18 TYR 136 HE2 -0.12 0.02 -0.06 -0.04 6.85 6.65 2kkuA18 LEU 137 H -0.01 0.16 0.15 -0.55 8.37 8.12 2kkuA18 LEU 137 HA -0.03 0.05 0.38 -0.75 4.35 3.99 2kkuA18 LEU 137 HB2 -0.08 -0.00 -0.21 -0.04 1.64 1.30 2kkuA18 LEU 137 HB3 -0.05 -0.12 -0.17 -0.04 1.64 1.27 2kkuA18 LEU 137 HG -0.03 0.01 -0.12 -0.04 1.64 1.46 2kkuA18 LEU 137 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 2kkuA18 LEU 137 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.59 2kkuA18 ARG 138 H -0.02 0.24 0.10 -0.55 8.46 8.22 2kkuA18 ARG 138 HA -0.03 -0.06 0.50 -0.75 4.34 3.99 2kkuA18 ARG 138 HB2 -0.05 0.33 0.08 -0.04 1.90 2.22 2kkuA18 ARG 138 HB3 -0.05 -0.00 -0.17 -0.04 1.80 1.53 2kkuA18 ARG 138 HG2 -0.03 -0.02 0.04 -0.04 1.67 1.62 2kkuA18 ARG 138 HG3 -0.04 -0.05 -0.12 -0.04 1.67 1.42 2kkuA18 ARG 138 HD2 -0.02 0.20 -0.02 -0.04 3.22 3.33 2kkuA18 ARG 138 HD3 -0.03 -0.09 0.14 -0.04 3.22 3.20 2kkuA18 GLU 139 H -0.03 0.41 -0.27 -0.55 8.60 8.17 2kkuA18 GLU 139 HA -0.02 0.20 0.67 -0.75 4.29 4.38 2kkuA18 GLU 139 HB2 -0.02 -0.04 -0.20 -0.04 2.09 1.78 2kkuA18 GLU 139 HB3 -0.02 0.07 0.02 -0.04 1.99 2.01 2kkuA18 GLU 139 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 2kkuA18 GLU 139 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31