============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 3 1.040 2.653 25.361 -0.252 -99.200 -91.000 TRP6 3 1.020 4.296 26.764 0.738 -99.200 -91.000 PHE 7 1.000 -8.550 25.881 6.280 -99.200 -91.000 HIS 12 0.900 -8.841 12.963 7.865 -99.200 -91.000 PHE 16 1.000 -5.445 9.256 -1.390 -99.200 -91.000 HIS 17 0.900 -10.512 6.383 -7.534 -99.200 -91.000 HIS 19 0.900 -5.894 -1.533 -7.224 -99.200 -91.000 TYR 20 0.840 3.468 5.423 -6.989 -99.200 -91.000 PHE 23 1.000 -6.860 11.959 -9.380 -99.200 -91.000 TRP 24 1.040 -9.733 19.148 -2.183 -99.200 -91.000 TRP6 24 1.020 -8.598 21.184 -1.779 -99.200 -91.000 PHE 27 1.000 -8.370 21.512 -9.746 -99.200 -91.000 TRP 31 1.040 5.141 16.003 -3.249 -99.200 -91.000 TRP6 31 1.020 6.348 14.929 -1.521 -99.200 -91.000 TYR 37 0.840 -4.732 22.364 19.018 -99.200 -91.000 TYR 44 0.840 2.166 4.271 16.566 -99.200 -91.000 HIS 48 0.900 9.814 9.352 17.381 -99.200 -91.000 PHE 64 1.000 7.321 14.554 12.119 -99.200 -91.000 PHE 70 1.000 18.448 10.029 15.632 -99.200 -91.000 PHE 88 1.000 6.121 20.012 0.959 -99.200 -91.000 PHE 94 1.000 -0.807 -0.493 4.169 -99.200 -91.000 PHE 105 1.000 8.831 19.648 13.015 -99.200 -91.000 TRP 115 1.040 -3.263 36.472 11.923 -99.200 -91.000 TRP6 115 1.020 -2.924 37.652 9.897 -99.200 -91.000 TRP 118 1.040 -6.099 29.186 10.766 -99.200 -91.000 TRP6 118 1.020 -6.688 30.366 12.727 -99.200 -91.000 TYR 124 0.840 -3.934 25.857 -3.323 -99.200 -91.000 HIS 135 0.900 -11.054 21.119 -17.405 -99.200 -91.000 HIS 136 0.900 -14.261 18.808 -13.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kf6A1 SER 16 HA 0.08 -0.04 0.22 -0.75 4.49 3.99 3kf6A1 SER 16 HB2 0.14 -0.20 0.20 -0.04 3.95 4.04 3kf6A1 SER 16 HB3 0.07 -0.02 0.05 -0.04 3.93 4.00 3kf6A1 ARG 17 H 0.19 0.08 0.09 -0.55 8.46 8.26 3kf6A1 ARG 17 HA 0.09 0.24 0.90 -0.75 4.34 4.81 3kf6A1 ARG 17 HB2 0.07 0.07 -0.03 -0.04 1.90 1.96 3kf6A1 ARG 17 HB3 0.17 -0.05 0.16 -0.04 1.80 2.03 3kf6A1 ARG 17 HG2 -0.06 -0.62 0.25 -0.04 1.67 1.19 3kf6A1 ARG 17 HG3 -0.12 0.12 0.09 -0.04 1.67 1.71 3kf6A1 ARG 17 HD2 0.03 0.07 0.04 -0.04 3.22 3.32 3kf6A1 ARG 17 HD3 0.04 -0.04 0.08 -0.04 3.22 3.26 3kf6A1 TRP 18 H 0.19 0.08 0.13 -0.55 7.97 7.83 3kf6A1 TRP 18 HA 0.42 0.26 0.75 -0.75 4.62 5.30 3kf6A1 TRP 18 HB2 -0.04 0.02 -0.00 -0.04 3.23 3.16 3kf6A1 TRP 18 HB3 -0.09 -0.02 -0.06 -0.04 3.23 3.02 3kf6A1 TRP 18 HD1 -0.11 0.05 -1.19 -0.04 7.22 5.93 3kf6A1 TRP 18 HE1 -0.15 -0.00 -0.09 -0.04 10.20 9.92 3kf6A1 TRP 18 HE3 -0.31 0.02 -0.07 -0.04 7.59 7.20 3kf6A1 TRP 18 HZ2 -0.08 -0.01 -0.06 -0.04 7.44 7.25 3kf6A1 TRP 18 HZ3 -0.16 -0.00 -0.06 -0.04 7.13 6.87 3kf6A1 TRP 18 HH2 -0.10 -0.02 -0.05 -0.04 7.19 6.98 3kf6A1 ASN 19 H 0.31 -0.05 -0.03 -0.55 8.53 8.21 3kf6A1 ASN 19 HA -0.13 0.02 0.38 -0.75 4.76 4.28 3kf6A1 ASN 19 HB2 0.18 0.15 0.07 -0.04 2.88 3.24 3kf6A1 ASN 19 HB3 0.27 -0.00 -0.04 -0.04 2.79 2.98 3kf6A1 ASN 19 HD21 0.23 -0.01 0.05 -0.04 7.03 7.26 3kf6A1 ASN 19 HD22 0.22 0.31 0.01 -0.04 7.74 8.24 3kf6A1 PRO 20 HA -0.12 0.19 0.71 -0.51 4.44 4.71 3kf6A1 PRO 20 HB2 0.01 0.00 -0.02 -0.04 2.28 2.23 3kf6A1 PRO 20 HB3 0.26 0.00 0.03 -0.04 2.02 2.27 3kf6A1 PRO 20 HG2 -0.25 0.02 0.13 -0.04 2.03 1.89 3kf6A1 PRO 20 HG3 0.04 0.02 0.02 -0.04 2.03 2.06 3kf6A1 PRO 20 HD2 -1.36 0.06 0.16 -0.04 3.68 2.49 3kf6A1 PRO 20 HD3 0.27 0.05 -0.04 -0.04 3.65 3.90 3kf6A1 MET 21 H -0.12 0.66 0.42 -0.55 8.47 8.88 3kf6A1 MET 21 HA -0.09 0.17 1.00 -0.75 4.52 4.84 3kf6A1 MET 21 HB2 -0.19 0.00 -0.08 -0.04 2.15 1.84 3kf6A1 MET 21 HB3 -0.32 -0.03 -0.03 -0.04 2.03 1.60 3kf6A1 MET 21 HG2 -0.25 0.02 -0.23 -0.04 2.63 2.13 3kf6A1 MET 21 HG3 -0.06 0.09 -0.62 -0.04 2.56 1.93 3kf6A1 MET 21 HE3 -1.54 -0.01 -0.27 -0.04 2.10 0.23 3kf6A1 PHE 22 H 0.03 0.16 0.17 -0.55 8.34 8.15 3kf6A1 PHE 22 HA 0.04 0.15 0.73 -0.75 4.62 4.79 3kf6A1 PHE 22 HB2 0.05 0.02 0.14 -0.04 3.15 3.32 3kf6A1 PHE 22 HB3 0.03 -0.12 0.08 -0.04 3.06 3.01 3kf6A1 PHE 22 HD2 0.11 -0.01 0.06 -0.04 7.28 7.39 3kf6A1 PHE 22 HE2 0.14 0.03 -0.05 -0.04 7.38 7.46 3kf6A1 PHE 22 HZ 0.18 0.07 0.07 -0.04 7.32 7.60 3kf6A1 ILE 23 H 0.18 0.15 0.16 -0.55 8.25 8.18 3kf6A1 ILE 23 HA -0.01 0.13 0.26 -0.75 4.18 3.81 3kf6A1 ILE 23 HB 0.08 -0.09 0.10 -0.04 1.89 1.94 3kf6A1 ILE 23 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 3kf6A1 ILE 23 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 3kf6A1 ILE 23 HG23 0.12 -0.01 -0.50 -0.04 0.93 0.51 3kf6A1 ILE 23 HD13 0.02 -0.05 -0.08 -0.04 0.88 0.73 3kf6A1 SER 24 H 0.10 0.04 -0.19 -0.55 8.46 7.86 3kf6A1 SER 24 HA 0.11 0.10 0.26 -0.75 4.49 4.20 3kf6A1 SER 24 HB2 0.03 0.09 -0.02 -0.04 3.95 4.01 3kf6A1 SER 24 HB3 0.02 0.04 -0.08 -0.04 3.93 3.86 3kf6A1 ASP 25 H 0.07 0.12 -0.42 -0.55 8.40 7.62 3kf6A1 ASP 25 HA 0.03 0.13 0.45 -0.75 4.63 4.49 3kf6A1 ASP 25 HB2 -0.18 0.05 0.08 -0.04 2.71 2.63 3kf6A1 ASP 25 HB3 -0.59 0.04 -0.02 -0.04 2.70 2.08 3kf6A1 VAL 26 H -0.13 0.27 -0.23 -0.55 8.24 7.60 3kf6A1 VAL 26 HA -0.29 0.05 0.33 -0.75 4.13 3.47 3kf6A1 VAL 26 HB -0.20 0.11 0.04 -0.04 2.12 2.03 3kf6A1 VAL 26 HG13 -0.22 -0.00 -0.23 -0.04 0.97 0.47 3kf6A1 VAL 26 HG23 -0.18 0.03 -0.21 -0.04 0.95 0.56 3kf6A1 HIS 27 H 0.01 0.38 -0.30 -0.55 8.41 7.95 3kf6A1 HIS 27 HA -0.00 0.04 0.38 -0.75 4.63 4.29 3kf6A1 HIS 27 HB2 -0.01 0.09 0.05 -0.04 3.26 3.35 3kf6A1 HIS 27 HB3 -0.00 -0.01 0.09 -0.04 3.20 3.24 3kf6A1 HIS 27 HD2 -0.02 -0.04 -0.23 -0.04 6.97 6.64 3kf6A1 HIS 27 HE1 -0.04 0.00 0.05 -0.04 7.75 7.72 3kf6A1 LYS 28 H -0.01 0.27 -0.90 -0.55 8.42 7.23 3kf6A1 LYS 28 HA 0.08 0.16 0.82 -0.75 4.32 4.62 3kf6A1 LYS 28 HB2 0.09 0.07 0.10 -0.04 1.87 2.09 3kf6A1 LYS 28 HB3 0.15 -0.09 0.12 -0.04 1.79 1.93 3kf6A1 LYS 28 HG2 0.08 -0.01 -0.03 -0.04 1.46 1.46 3kf6A1 LYS 28 HG3 0.09 0.18 -0.09 -0.04 1.46 1.59 3kf6A1 LYS 28 HD2 0.16 -0.08 -0.06 -0.04 1.69 1.67 3kf6A1 LYS 28 HD3 0.14 -0.04 -0.01 -0.04 1.68 1.73 3kf6A1 LYS 28 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 3kf6A1 LYS 28 HE3 0.07 0.03 -0.10 -0.04 2.99 2.95 3kf6A1 ILE 29 H -0.03 0.35 -0.17 -0.55 8.25 7.85 3kf6A1 ILE 29 HA 0.05 0.05 0.48 -0.75 4.18 4.00 3kf6A1 ILE 29 HB 0.01 0.07 0.04 -0.04 1.89 1.97 3kf6A1 ILE 29 HG12 -0.15 -0.07 -0.12 -0.04 1.49 1.10 3kf6A1 ILE 29 HG13 -0.26 0.13 0.10 -0.04 1.21 1.14 3kf6A1 ILE 29 HG23 -0.45 -0.01 -0.26 -0.04 0.93 0.17 3kf6A1 ILE 29 HD13 -0.16 -0.02 -0.11 -0.04 0.88 0.55 3kf6A1 SER 30 H -0.01 0.53 0.40 -0.55 8.46 8.84 3kf6A1 SER 30 HA 0.00 0.16 0.82 -0.75 4.49 4.72 3kf6A1 SER 30 HB2 -0.10 0.02 0.05 -0.04 3.95 3.88 3kf6A1 SER 30 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 3kf6A1 PHE 31 H 0.04 0.23 0.21 -0.55 8.34 8.26 3kf6A1 PHE 31 HA -0.03 0.21 0.95 -0.75 4.62 5.00 3kf6A1 PHE 31 HB2 -0.09 0.02 0.01 -0.04 3.15 3.04 3kf6A1 PHE 31 HB3 -0.06 -0.01 -0.05 -0.04 3.06 2.90 3kf6A1 PHE 31 HD2 -0.04 0.10 -0.20 -0.04 7.28 7.10 3kf6A1 PHE 31 HE2 -0.09 0.07 -0.28 -0.04 7.38 7.04 3kf6A1 PHE 31 HZ -0.12 -0.05 -0.23 -0.04 7.32 6.88 3kf6A1 HIS 32 H 0.21 0.28 -0.12 -0.55 8.41 8.23 3kf6A1 HIS 32 HA 0.10 0.12 0.69 -0.75 4.63 4.79 3kf6A1 HIS 32 HB2 0.13 0.06 0.12 -0.04 3.26 3.54 3kf6A1 HIS 32 HB3 0.10 -0.01 0.13 -0.04 3.20 3.38 3kf6A1 HIS 32 HD2 -0.04 0.02 -0.17 -0.04 6.97 6.73 3kf6A1 HIS 32 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 3kf6A1 PRO 33 HA -0.06 0.06 0.27 -0.51 4.44 4.20 3kf6A1 PRO 33 HB2 -0.57 0.01 -0.10 -0.04 2.28 1.58 3kf6A1 PRO 33 HB3 -0.20 0.07 0.03 -0.04 2.02 1.87 3kf6A1 PRO 33 HG2 -0.05 0.00 -0.07 -0.04 2.03 1.87 3kf6A1 PRO 33 HG3 -0.08 0.08 -0.01 -0.04 2.03 1.97 3kf6A1 PRO 33 HD2 0.07 0.22 -0.04 -0.04 3.68 3.89 3kf6A1 PRO 33 HD3 0.01 0.15 -0.12 -0.04 3.65 3.65 3kf6A1 HIS 34 H -0.03 0.01 -0.63 -0.55 8.41 7.22 3kf6A1 HIS 34 HA 0.09 0.11 0.58 -0.75 4.63 4.65 3kf6A1 HIS 34 HB2 0.08 0.02 0.07 -0.04 3.26 3.40 3kf6A1 HIS 34 HB3 0.07 -0.02 0.08 -0.04 3.20 3.29 3kf6A1 HIS 34 HD2 0.06 0.01 -0.06 -0.04 6.97 6.94 3kf6A1 HIS 34 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.67 3kf6A1 TYR 38 HA -0.04 -0.06 0.22 -0.75 4.56 3.93 3kf6A1 TYR 38 HB2 0.01 -0.02 0.01 -0.04 3.06 3.02 3kf6A1 TYR 38 HB3 -0.02 -0.02 -0.00 -0.04 2.98 2.89 3kf6A1 TYR 38 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 3kf6A1 TYR 38 HE2 0.03 -0.01 0.01 -0.04 6.85 6.84 3kf6A1 ILE 39 H 0.16 0.23 0.21 -0.55 8.25 8.30 3kf6A1 ILE 39 HA -0.06 0.25 1.03 -0.75 4.18 4.64 3kf6A1 ILE 39 HB -0.25 -0.00 0.03 -0.04 1.89 1.63 3kf6A1 ILE 39 HG12 0.08 -0.04 0.05 -0.04 1.49 1.54 3kf6A1 ILE 39 HG13 -0.09 0.03 -0.19 -0.04 1.21 0.91 3kf6A1 ILE 39 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.61 3kf6A1 ILE 39 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 3kf6A1 GLY 40 H -0.30 0.69 0.39 -0.55 8.43 8.66 3kf6A1 GLY 40 HA2 -0.50 0.21 0.93 -0.51 4.01 4.14 3kf6A1 GLY 40 HA3 -1.06 -0.02 0.27 -0.51 4.01 2.70 3kf6A1 PHE 41 H -0.13 0.56 0.30 -0.55 8.34 8.52 3kf6A1 PHE 41 HA 0.06 0.42 1.03 -0.75 4.62 5.37 3kf6A1 PHE 41 HB2 -0.00 -0.02 0.04 -0.04 3.15 3.13 3kf6A1 PHE 41 HB3 0.04 -0.13 -0.20 -0.04 3.06 2.73 3kf6A1 PHE 41 HD2 0.04 0.07 -0.37 -0.04 7.28 6.97 3kf6A1 PHE 41 HE2 0.10 0.03 -0.12 -0.04 7.38 7.34 3kf6A1 PHE 41 HZ 0.08 -0.02 -0.09 -0.04 7.32 7.25 3kf6A1 TRP 42 H 0.31 0.83 0.19 -0.55 7.97 8.76 3kf6A1 TRP 42 HA 0.02 0.15 0.89 -0.75 4.62 4.94 3kf6A1 TRP 42 HB2 0.03 0.02 -0.12 -0.04 3.23 3.12 3kf6A1 TRP 42 HB3 0.12 0.03 0.07 -0.04 3.23 3.40 3kf6A1 TRP 42 HD1 0.03 0.05 0.00 -0.04 7.22 7.26 3kf6A1 TRP 42 HE1 0.07 -0.02 -0.04 -0.04 10.20 10.18 3kf6A1 TRP 42 HE3 0.22 0.02 -0.10 -0.04 7.59 7.69 3kf6A1 TRP 42 HZ2 0.15 -0.04 -0.01 -0.04 7.44 7.50 3kf6A1 TRP 42 HZ3 0.38 0.02 -0.10 -0.04 7.13 7.39 3kf6A1 TRP 42 HH2 0.23 -0.02 -0.00 -0.04 7.19 7.36 3kf6A1 MET 43 H -0.00 0.24 0.10 -0.55 8.47 8.25 3kf6A1 MET 43 HA -0.28 0.06 0.31 -0.75 4.52 3.85 3kf6A1 MET 43 HB2 -0.73 0.19 -0.03 -0.04 2.15 1.53 3kf6A1 MET 43 HB3 -0.58 0.03 0.20 -0.04 2.03 1.64 3kf6A1 MET 43 HG2 -0.39 0.02 0.02 -0.04 2.63 2.24 3kf6A1 MET 43 HG3 -1.19 -0.06 -0.19 -0.04 2.56 1.08 3kf6A1 MET 43 HE3 -1.32 0.01 -0.09 -0.04 2.10 0.67 3kf6A1 GLY 44 H -0.02 0.04 -0.46 -0.55 8.43 7.44 3kf6A1 GLY 44 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 3kf6A1 GLY 44 HA3 -0.12 0.17 0.52 -0.51 4.01 4.07 3kf6A1 PHE 45 H -0.05 0.46 -0.53 -0.55 8.34 7.66 3kf6A1 PHE 45 HA 0.15 0.19 0.70 -0.75 4.62 4.91 3kf6A1 PHE 45 HB2 0.11 0.06 0.10 -0.04 3.15 3.38 3kf6A1 PHE 45 HB3 0.10 0.03 -0.00 -0.04 3.06 3.14 3kf6A1 PHE 45 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 3kf6A1 PHE 45 HE2 -0.06 -0.01 0.01 -0.04 7.38 7.29 3kf6A1 PHE 45 HZ -0.02 -0.10 -0.09 -0.04 7.32 7.06 3kf6A1 PRO 46 HA -0.70 0.32 0.70 -0.51 4.44 4.24 3kf6A1 PRO 46 HB2 -0.14 0.01 0.01 -0.04 2.28 2.12 3kf6A1 PRO 46 HB3 -0.22 0.03 0.08 -0.04 2.02 1.87 3kf6A1 PRO 46 HG2 0.05 -0.01 0.18 -0.04 2.03 2.21 3kf6A1 PRO 46 HG3 0.08 0.03 0.10 -0.04 2.03 2.20 3kf6A1 PRO 46 HD2 0.24 0.04 0.26 -0.04 3.68 4.18 3kf6A1 PRO 46 HD3 0.29 0.21 0.22 -0.04 3.65 4.33 3kf6A1 ILE 47 H -0.30 0.83 0.36 -0.55 8.25 8.59 3kf6A1 ILE 47 HA 0.05 0.15 0.99 -0.75 4.18 4.61 3kf6A1 ILE 47 HB -0.05 -0.05 -0.12 -0.04 1.89 1.64 3kf6A1 ILE 47 HG12 0.22 0.12 -0.47 -0.04 1.49 1.32 3kf6A1 ILE 47 HG13 0.36 -0.06 -0.17 -0.04 1.21 1.30 3kf6A1 ILE 47 HG23 0.02 0.00 -0.29 -0.04 0.93 0.62 3kf6A1 ILE 47 HD13 0.32 0.06 -0.11 -0.04 0.88 1.10 3kf6A1 ARG 48 H 0.01 0.09 0.13 -0.55 8.46 8.14 3kf6A1 ARG 48 HA -0.22 0.18 0.94 -0.75 4.34 4.49 3kf6A1 ARG 48 HB2 -0.14 0.04 -0.06 -0.04 1.90 1.70 3kf6A1 ARG 48 HB3 -0.16 -0.04 0.12 -0.04 1.80 1.68 3kf6A1 ARG 48 HG2 -1.41 -0.09 -0.14 -0.04 1.67 -0.01 3kf6A1 ARG 48 HG3 -0.48 0.16 0.17 -0.04 1.67 1.49 3kf6A1 ARG 48 HD2 -0.06 0.08 -0.04 -0.04 3.22 3.16 3kf6A1 ARG 48 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 3kf6A1 TRP 49 H 0.13 0.11 0.19 -0.55 7.97 7.86 3kf6A1 TRP 49 HA -0.19 0.26 0.94 -0.75 4.62 4.87 3kf6A1 TRP 49 HB2 0.16 0.17 0.21 -0.04 3.23 3.72 3kf6A1 TRP 49 HB3 -0.02 -0.01 0.04 -0.04 3.23 3.20 3kf6A1 TRP 49 HD1 0.08 0.08 0.02 -0.04 7.22 7.36 3kf6A1 TRP 49 HE1 0.05 0.01 -0.03 -0.04 10.20 10.19 3kf6A1 TRP 49 HE3 -0.72 0.08 -0.25 -0.04 7.59 6.67 3kf6A1 TRP 49 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 3kf6A1 TRP 49 HZ3 -0.24 -0.05 -0.08 -0.04 7.13 6.72 3kf6A1 TRP 49 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.07 3kf6A1 ILE 50 H -0.09 0.75 0.42 -0.55 8.25 8.77 3kf6A1 ILE 50 HA 0.10 0.35 0.83 -0.75 4.18 4.71 3kf6A1 ILE 50 HB -0.11 -0.07 -0.12 -0.04 1.89 1.55 3kf6A1 ILE 50 HG12 -0.01 0.07 -0.27 -0.04 1.49 1.23 3kf6A1 ILE 50 HG13 -0.05 -0.09 -0.80 -0.04 1.21 0.23 3kf6A1 ILE 50 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.68 3kf6A1 ILE 50 HD13 -0.12 -0.02 -0.22 -0.04 0.88 0.47 3kf6A1 GLN 51 H -0.07 0.57 0.36 -0.55 8.47 8.78 3kf6A1 GLN 51 HA -0.07 0.35 1.17 -0.75 4.36 5.05 3kf6A1 GLN 51 HB2 -0.53 0.04 -0.05 -0.04 2.15 1.58 3kf6A1 GLN 51 HB3 -0.50 -0.10 0.07 -0.04 2.02 1.45 3kf6A1 GLN 51 HG2 -0.28 0.03 -0.14 -0.04 2.40 1.97 3kf6A1 GLN 51 HG3 -0.39 -0.02 -0.15 -0.04 2.39 1.79 3kf6A1 GLN 51 HE21 -1.34 -0.04 -0.09 -0.04 6.97 5.47 3kf6A1 GLN 51 HE22 -1.03 0.01 -0.13 -0.04 7.69 6.50 3kf6A1 ILE 52 H -0.09 0.57 0.36 -0.55 8.25 8.55 3kf6A1 ILE 52 HA -0.07 0.29 0.98 -0.75 4.18 4.63 3kf6A1 ILE 52 HB -0.01 -0.09 0.02 -0.04 1.89 1.77 3kf6A1 ILE 52 HG12 -0.07 0.01 -0.16 -0.04 1.49 1.23 3kf6A1 ILE 52 HG13 -0.06 0.07 0.05 -0.04 1.21 1.24 3kf6A1 ILE 52 HG23 -0.08 0.04 -0.30 -0.04 0.93 0.55 3kf6A1 ILE 52 HD13 -0.02 -0.01 -0.34 -0.04 0.88 0.47 3kf6A1 VAL 53 H 0.04 0.25 0.20 -0.55 8.24 8.18 3kf6A1 VAL 53 HA 0.02 0.38 1.10 -0.75 4.13 4.88 3kf6A1 VAL 53 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 3kf6A1 VAL 53 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 3kf6A1 VAL 53 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 3kf6A1 GLY 54 H 0.07 0.60 0.35 -0.55 8.43 8.90 3kf6A1 GLY 54 HA2 0.22 0.07 0.52 -0.51 4.01 4.31 3kf6A1 GLY 54 HA3 0.07 -0.01 0.19 -0.51 4.01 3.75 3kf6A1 TYR 55 H 0.04 0.41 0.34 -0.55 8.29 8.53 3kf6A1 TYR 55 HA 0.06 0.31 0.95 -0.75 4.56 5.12 3kf6A1 TYR 55 HB2 0.05 0.09 -0.06 -0.04 3.06 3.10 3kf6A1 TYR 55 HB3 0.09 -0.03 0.03 -0.04 2.98 3.02 3kf6A1 TYR 55 HD2 0.08 0.06 -0.13 -0.04 7.15 7.12 3kf6A1 TYR 55 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.79 3kf6A1 ILE 56 H 0.17 0.61 0.24 -0.55 8.25 8.72 3kf6A1 ILE 56 HA -0.03 0.15 0.70 -0.75 4.18 4.25 3kf6A1 ILE 56 HB 0.07 -0.04 0.19 -0.04 1.89 2.06 3kf6A1 ILE 56 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 3kf6A1 ILE 56 HG13 0.04 0.08 -0.02 -0.04 1.21 1.27 3kf6A1 ILE 56 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 3kf6A1 ILE 56 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3kf6A1 ALA 57 H -0.06 0.75 0.46 -0.55 8.40 8.99 3kf6A1 ALA 57 HA 0.17 0.11 0.72 -0.75 4.34 4.59 3kf6A1 ALA 57 HB3 -0.04 -0.02 -0.00 -0.04 1.41 1.30 3kf6A1 ALA 58 H 0.01 0.29 0.24 -0.55 8.40 8.38 3kf6A1 ALA 58 HA 0.02 0.15 0.52 -0.75 4.34 4.28 3kf6A1 ALA 58 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 3kf6A1 ILE 59 H 0.01 0.29 0.16 -0.55 8.25 8.16 3kf6A1 ILE 59 HA 0.01 0.26 1.00 -0.75 4.18 4.71 3kf6A1 ILE 59 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 3kf6A1 ILE 59 HG12 -0.04 0.04 -0.15 -0.04 1.49 1.30 3kf6A1 ILE 59 HG13 -0.01 -0.19 -0.55 -0.04 1.21 0.41 3kf6A1 ILE 59 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 3kf6A1 ILE 59 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.59 3kf6A1 ASP 60 H 0.09 0.67 0.32 -0.55 8.40 8.93 3kf6A1 ASP 60 HA 0.03 0.17 0.96 -0.75 4.63 5.04 3kf6A1 ASP 60 HB2 0.27 -0.02 0.05 -0.04 2.71 2.97 3kf6A1 ASP 60 HB3 0.15 0.05 -0.05 -0.04 2.70 2.81 3kf6A1 ILE 61 H -0.01 0.20 0.18 -0.55 8.25 8.07 3kf6A1 ILE 61 HA 0.26 0.14 1.06 -0.75 4.18 4.89 3kf6A1 ILE 61 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 3kf6A1 ILE 61 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.45 3kf6A1 ILE 61 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.14 3kf6A1 ILE 61 HG23 0.16 0.00 -0.06 -0.04 0.93 0.99 3kf6A1 ILE 61 HD13 -0.03 -0.05 -0.19 -0.04 0.88 0.57 3kf6A1 TYR 62 H 0.30 0.65 0.38 -0.55 8.29 9.07 3kf6A1 TYR 62 HA 0.02 0.18 0.87 -0.75 4.56 4.87 3kf6A1 TYR 62 HB2 0.00 0.09 -0.06 -0.04 3.06 3.05 3kf6A1 TYR 62 HB3 -0.01 -0.07 0.07 -0.04 2.98 2.93 3kf6A1 TYR 62 HD2 0.02 -0.00 -0.27 -0.04 7.15 6.85 3kf6A1 TYR 62 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 3kf6A1 GLU 63 H 0.15 0.18 0.12 -0.55 8.60 8.49 3kf6A1 GLU 63 HA 0.04 0.08 0.61 -0.75 4.29 4.27 3kf6A1 GLU 63 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 3kf6A1 GLU 63 HB3 0.04 0.02 0.19 -0.04 1.99 2.20 3kf6A1 GLU 63 HG2 0.02 0.01 -0.05 -0.04 2.34 2.27 3kf6A1 GLU 63 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 3kf6A1 GLY 64 H 0.01 0.22 0.24 -0.55 8.43 8.35 3kf6A1 GLY 64 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 3kf6A1 GLY 64 HA3 -0.01 0.14 0.55 -0.51 4.01 4.18 3kf6A1 LYS 65 H -0.03 0.34 -0.37 -0.55 8.42 7.81 3kf6A1 LYS 65 HA -0.16 0.09 0.72 -0.75 4.32 4.22 3kf6A1 LYS 65 HB2 -0.06 0.02 -0.13 -0.04 1.87 1.65 3kf6A1 LYS 65 HB3 -0.07 0.08 -0.33 -0.04 1.79 1.43 3kf6A1 LYS 65 HG2 0.00 -0.04 -0.33 -0.04 1.46 1.05 3kf6A1 LYS 65 HG3 -0.07 -0.02 -0.38 -0.04 1.46 0.95 3kf6A1 LYS 65 HD2 -0.19 -0.01 -0.21 -0.04 1.69 1.23 3kf6A1 LYS 65 HD3 -0.13 0.04 -0.19 -0.04 1.68 1.36 3kf6A1 LYS 65 HE2 -0.21 -0.02 -0.13 -0.04 2.99 2.59 3kf6A1 LYS 65 HE3 -0.80 -0.02 -0.18 -0.04 2.99 1.95 3kf6A1 HIS 66 H 0.00 0.51 0.35 -0.55 8.41 8.73 3kf6A1 HIS 66 HA 0.10 0.19 1.03 -0.75 4.63 5.19 3kf6A1 HIS 66 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 3kf6A1 HIS 66 HB3 -0.03 0.06 0.02 -0.04 3.20 3.21 3kf6A1 HIS 66 HD2 -0.11 0.09 -0.02 -0.04 6.97 6.88 3kf6A1 HIS 66 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 3kf6A1 VAL 67 H 0.20 0.72 0.32 -0.55 8.24 8.94 3kf6A1 VAL 67 HA 0.12 0.37 1.16 -0.75 4.13 5.02 3kf6A1 VAL 67 HB 0.13 -0.04 0.05 -0.04 2.12 2.22 3kf6A1 VAL 67 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.57 3kf6A1 VAL 67 HG23 -0.21 -0.01 -0.32 -0.04 0.95 0.38 3kf6A1 LEU 68 H 0.13 0.66 0.31 -0.55 8.37 8.92 3kf6A1 LEU 68 HA 0.02 0.29 1.05 -0.75 4.35 4.96 3kf6A1 LEU 68 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 3kf6A1 LEU 68 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 3kf6A1 LEU 68 HG -0.07 -0.05 -0.17 -0.04 1.64 1.32 3kf6A1 LEU 68 HD13 -0.23 0.01 -0.08 -0.04 0.93 0.58 3kf6A1 LEU 68 HD23 -0.08 0.05 -0.08 -0.04 0.89 0.73 3kf6A1 THR 69 H 0.01 0.59 0.27 -0.55 8.28 8.60 3kf6A1 THR 69 HA -0.01 0.22 0.77 -0.75 4.39 4.62 3kf6A1 THR 69 HB -0.00 -0.11 0.12 -0.04 4.32 4.29 3kf6A1 THR 69 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 3kf6A1 VAL 70 H -0.04 0.65 0.33 -0.55 8.24 8.63 3kf6A1 VAL 70 HA -0.13 0.29 1.01 -0.75 4.13 4.54 3kf6A1 VAL 70 HB -0.04 -0.02 0.00 -0.04 2.12 2.02 3kf6A1 VAL 70 HG13 -0.04 0.00 -0.39 -0.04 0.97 0.51 3kf6A1 VAL 70 HG23 -0.02 0.04 -0.31 -0.04 0.95 0.62 3kf6A1 ASP 71 H -0.43 0.72 0.29 -0.55 8.40 8.44 3kf6A1 ASP 71 HA -0.12 0.13 1.04 -0.75 4.63 4.93 3kf6A1 ASP 71 HB2 -0.30 0.04 -0.05 -0.04 2.71 2.36 3kf6A1 ASP 71 HB3 -1.17 0.07 0.16 -0.04 2.70 1.73 3kf6A1 ASP 72 H 0.02 0.17 0.24 -0.55 8.40 8.28 3kf6A1 ASP 72 HA 0.21 0.25 1.08 -0.75 4.63 5.42 3kf6A1 ASP 72 HB2 0.34 0.13 0.35 -0.04 2.71 3.48 3kf6A1 ASP 72 HB3 0.17 0.13 0.11 -0.04 2.70 3.06 3kf6A1 CYS 73 H 0.03 0.06 -0.06 -0.55 8.50 7.99 3kf6A1 CYS 73 HA 0.01 0.02 0.30 -0.75 4.58 4.17 3kf6A1 CYS 73 HB2 -0.16 0.26 0.11 -0.04 2.97 3.14 3kf6A1 CYS 73 HB3 -0.09 0.02 0.20 -0.04 2.97 3.07 3kf6A1 SER 74 H -0.02 -0.05 -0.25 -0.55 8.46 7.60 3kf6A1 SER 74 HA -0.20 0.28 0.62 -0.75 4.49 4.43 3kf6A1 SER 74 HB2 -0.11 0.07 0.16 -0.04 3.95 4.04 3kf6A1 SER 74 HB3 -0.09 0.10 0.08 -0.04 3.93 3.98 3kf6A1 GLY 75 H -0.04 -0.01 -0.37 -0.55 8.43 7.46 3kf6A1 GLY 75 HA2 -0.03 0.05 0.24 -0.51 4.01 3.75 3kf6A1 GLY 75 HA3 -0.04 0.27 0.81 -0.51 4.01 4.54 3kf6A1 MET 76 H -0.01 0.02 -0.10 -0.55 8.47 7.83 3kf6A1 MET 76 HA -0.07 0.20 0.70 -0.75 4.52 4.60 3kf6A1 MET 76 HB2 0.05 -0.16 -0.25 -0.04 2.15 1.75 3kf6A1 MET 76 HB3 -0.18 0.16 -0.03 -0.04 2.03 1.94 3kf6A1 MET 76 HG2 -0.06 -0.03 -0.56 -0.04 2.63 1.94 3kf6A1 MET 76 HG3 -0.10 0.07 -0.10 -0.04 2.56 2.38 3kf6A1 MET 76 HE3 -0.54 0.02 0.02 -0.04 2.10 1.55 3kf6A1 VAL 77 H -0.04 0.22 0.13 -0.55 8.24 8.01 3kf6A1 VAL 77 HA -0.00 0.15 1.04 -0.75 4.13 4.56 3kf6A1 VAL 77 HB -0.03 0.04 -0.04 -0.04 2.12 2.05 3kf6A1 VAL 77 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 3kf6A1 VAL 77 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.76 3kf6A1 LEU 78 H -0.00 0.53 0.30 -0.55 8.37 8.66 3kf6A1 LEU 78 HA 0.10 0.24 0.95 -0.75 4.35 4.88 3kf6A1 LEU 78 HB2 -0.01 -0.02 -0.21 -0.04 1.64 1.35 3kf6A1 LEU 78 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.51 3kf6A1 LEU 78 HG -0.09 0.09 -0.37 -0.04 1.64 1.23 3kf6A1 LEU 78 HD13 -0.23 0.00 -0.14 -0.04 0.93 0.52 3kf6A1 LEU 78 HD23 -0.11 -0.02 -0.22 -0.04 0.89 0.50 3kf6A1 ARG 79 H -0.01 0.27 0.14 -0.55 8.46 8.31 3kf6A1 ARG 79 HA -0.02 0.11 0.61 -0.75 4.34 4.28 3kf6A1 ARG 79 HB2 -0.04 0.07 0.13 -0.04 1.90 2.02 3kf6A1 ARG 79 HB3 -0.06 0.00 -0.12 -0.04 1.80 1.58 3kf6A1 ARG 79 HG2 -0.00 -0.00 -0.14 -0.04 1.67 1.48 3kf6A1 ARG 79 HG3 0.00 -0.03 -0.11 -0.04 1.67 1.49 3kf6A1 ARG 79 HD2 -0.01 0.05 -0.07 -0.04 3.22 3.14 3kf6A1 ARG 79 HD3 -0.05 -0.00 -0.11 -0.04 3.22 3.01 3kf6A1 VAL 80 H -0.03 0.71 0.30 -0.55 8.24 8.68 3kf6A1 VAL 80 HA -0.16 0.21 0.95 -0.75 4.13 4.37 3kf6A1 VAL 80 HB 0.00 -0.01 0.20 -0.04 2.12 2.27 3kf6A1 VAL 80 HG13 -0.35 -0.01 -0.19 -0.04 0.97 0.38 3kf6A1 VAL 80 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.68 3kf6A1 VAL 81 H -0.23 0.83 0.34 -0.55 8.24 8.63 3kf6A1 VAL 81 HA -0.07 0.20 0.91 -0.75 4.13 4.42 3kf6A1 VAL 81 HB -0.18 -0.01 0.06 -0.04 2.12 1.95 3kf6A1 VAL 81 HG13 -0.13 -0.02 -0.27 -0.04 0.97 0.51 3kf6A1 VAL 81 HG23 -0.16 0.01 -0.20 -0.04 0.95 0.56 3kf6A1 PHE 82 H 0.15 0.74 0.33 -0.55 8.34 9.00 3kf6A1 PHE 82 HA -0.04 0.20 0.89 -0.75 4.62 4.91 3kf6A1 PHE 82 HB2 -0.00 -0.02 0.25 -0.04 3.15 3.34 3kf6A1 PHE 82 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.94 3kf6A1 PHE 82 HD2 -0.03 0.08 -0.16 -0.04 7.28 7.13 3kf6A1 PHE 82 HE2 -0.12 -0.02 -0.18 -0.04 7.38 7.01 3kf6A1 PHE 82 HZ -0.63 -0.02 -0.17 -0.04 7.32 6.46 3kf6A1 ILE 83 H -0.02 0.28 0.04 -0.55 8.25 8.00 3kf6A1 ILE 83 HA -0.04 0.18 0.67 -0.75 4.18 4.24 3kf6A1 ILE 83 HB -0.01 0.01 0.19 -0.04 1.89 2.04 3kf6A1 ILE 83 HG12 -0.08 0.04 -0.03 -0.04 1.49 1.38 3kf6A1 ILE 83 HG13 -0.08 -0.02 -0.04 -0.04 1.21 1.03 3kf6A1 ILE 83 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 3kf6A1 ILE 83 HD13 -0.07 0.02 -0.00 -0.04 0.88 0.79 3kf6A1 ILE 84 H -0.07 0.41 0.23 -0.55 8.25 8.27 3kf6A1 ILE 84 HA 0.01 0.04 0.17 -0.75 4.18 3.65 3kf6A1 ILE 84 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 3kf6A1 ILE 84 HG12 -0.48 0.02 -0.07 -0.04 1.49 0.93 3kf6A1 ILE 84 HG13 -0.27 0.10 -0.33 -0.04 1.21 0.67 3kf6A1 ILE 84 HG23 0.15 0.00 -0.15 -0.04 0.93 0.89 3kf6A1 ILE 84 HD13 -0.26 -0.02 -0.10 -0.04 0.88 0.47 3kf6A1 GLN 85 H 0.03 0.17 -0.09 -0.55 8.47 8.04 3kf6A1 GLN 85 HA 0.10 0.04 0.35 -0.75 4.36 4.10 3kf6A1 GLN 85 HB2 0.02 0.03 0.07 -0.04 2.15 2.24 3kf6A1 GLN 85 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 3kf6A1 GLN 85 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 3kf6A1 GLN 85 HG3 0.02 0.07 -0.24 -0.04 2.39 2.20 3kf6A1 GLN 85 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3kf6A1 GLN 85 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 3kf6A1 ASP 86 H 0.04 0.28 -0.41 -0.55 8.40 7.76 3kf6A1 ASP 86 HA 0.04 0.06 0.49 -0.75 4.63 4.47 3kf6A1 ASP 86 HB2 0.04 0.19 0.14 -0.04 2.71 3.03 3kf6A1 ASP 86 HB3 0.04 0.02 0.04 -0.04 2.70 2.77 3kf6A1 ASP 87 H 0.10 0.38 -0.35 -0.55 8.40 7.99 3kf6A1 ASP 87 HA 0.11 0.08 0.56 -0.75 4.63 4.62 3kf6A1 ASP 87 HB2 0.09 0.20 -0.26 -0.04 2.71 2.70 3kf6A1 ASP 87 HB3 0.13 -0.06 0.08 -0.04 2.70 2.82 3kf6A1 PHE 88 H 0.24 0.23 0.06 -0.55 8.34 8.31 3kf6A1 PHE 88 HA 0.05 0.12 0.40 -0.75 4.62 4.43 3kf6A1 PHE 88 HB2 0.03 0.08 0.12 -0.04 3.15 3.33 3kf6A1 PHE 88 HB3 0.03 -0.04 0.08 -0.04 3.06 3.09 3kf6A1 PHE 88 HD2 0.03 -0.00 -0.10 -0.04 7.28 7.17 3kf6A1 PHE 88 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 3kf6A1 PHE 88 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 3kf6A1 SER 89 H 0.16 0.11 -0.17 -0.55 8.46 8.02 3kf6A1 SER 89 HA 0.01 0.09 0.39 -0.75 4.49 4.23 3kf6A1 SER 89 HB2 0.09 0.03 0.09 -0.04 3.95 4.13 3kf6A1 SER 89 HB3 0.07 -0.03 0.09 -0.04 3.93 4.02 3kf6A1 MET 90 H 0.09 0.14 -0.12 -0.55 8.47 8.02 3kf6A1 MET 90 HA 0.12 0.05 0.39 -0.75 4.52 4.32 3kf6A1 MET 90 HB2 0.16 0.02 0.08 -0.04 2.15 2.37 3kf6A1 MET 90 HB3 0.20 0.11 0.04 -0.04 2.03 2.34 3kf6A1 MET 90 HG2 0.53 -0.01 -0.33 -0.04 2.63 2.77 3kf6A1 MET 90 HG3 0.55 -0.03 -0.02 -0.04 2.56 3.01 3kf6A1 MET 90 HE3 0.21 0.05 -0.26 -0.04 2.10 2.06 3kf6A1 SER 91 H 0.05 0.58 -0.25 -0.55 8.46 8.29 3kf6A1 SER 91 HA -0.05 -0.01 0.33 -0.75 4.49 4.01 3kf6A1 SER 91 HB2 -0.09 0.13 0.08 -0.04 3.95 4.03 3kf6A1 SER 91 HB3 0.06 -0.08 -0.04 -0.04 3.93 3.83 3kf6A1 LYS 92 H -0.20 0.53 -0.21 -0.55 8.42 7.99 3kf6A1 LYS 92 HA -0.20 0.01 0.42 -0.75 4.32 3.79 3kf6A1 LYS 92 HB2 -0.48 0.03 0.12 -0.04 1.87 1.50 3kf6A1 LYS 92 HB3 -0.16 0.12 0.17 -0.04 1.79 1.88 3kf6A1 LYS 92 HG2 -0.09 0.00 -0.19 -0.04 1.46 1.14 3kf6A1 LYS 92 HG3 -0.15 -0.03 0.01 -0.04 1.46 1.26 3kf6A1 LYS 92 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 3kf6A1 LYS 92 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.57 3kf6A1 LYS 92 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3kf6A1 LYS 92 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3kf6A1 ARG 93 H -0.03 0.45 -0.11 -0.55 8.46 8.22 3kf6A1 ARG 93 HA -0.01 0.03 0.38 -0.75 4.34 3.98 3kf6A1 ARG 93 HB2 0.16 0.13 0.11 -0.04 1.90 2.26 3kf6A1 ARG 93 HB3 0.08 -0.06 -0.01 -0.04 1.80 1.77 3kf6A1 ARG 93 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 3kf6A1 ARG 93 HG3 -0.01 0.12 0.05 -0.04 1.67 1.78 3kf6A1 ARG 93 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.05 3kf6A1 ARG 93 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.03 3kf6A1 ALA 94 H -0.14 0.43 -0.39 -0.55 8.40 7.75 3kf6A1 ALA 94 HA -0.49 -0.01 0.35 -0.75 4.34 3.44 3kf6A1 ALA 94 HB3 -1.12 0.04 0.03 -0.04 1.41 0.31 3kf6A1 ILE 95 H -0.26 0.44 -0.11 -0.55 8.25 7.78 3kf6A1 ILE 95 HA -0.22 0.10 0.58 -0.75 4.18 3.89 3kf6A1 ILE 95 HB -0.27 -0.01 0.12 -0.04 1.89 1.69 3kf6A1 ILE 95 HG12 -0.32 0.21 0.15 -0.04 1.49 1.48 3kf6A1 ILE 95 HG13 -0.21 0.14 -0.06 -0.04 1.21 1.03 3kf6A1 ILE 95 HG23 -0.66 -0.03 -0.03 -0.04 0.93 0.17 3kf6A1 ILE 95 HD13 -0.43 -0.04 -0.02 -0.04 0.88 0.35 3kf6A1 SER 96 H -0.10 0.25 -0.73 -0.55 8.46 7.33 3kf6A1 SER 96 HA -0.06 0.06 0.61 -0.75 4.49 4.34 3kf6A1 SER 96 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 3kf6A1 SER 96 HB3 -0.05 0.09 0.07 -0.04 3.93 3.99 3kf6A1 MET 97 H -0.08 0.23 -0.39 -0.55 8.47 7.69 3kf6A1 MET 97 HA 0.00 0.00 0.46 -0.75 4.52 4.23 3kf6A1 MET 97 HB2 -0.08 0.17 0.04 -0.04 2.15 2.24 3kf6A1 MET 97 HB3 -0.00 -0.09 0.02 -0.04 2.03 1.91 3kf6A1 MET 97 HG2 0.04 0.23 0.08 -0.04 2.63 2.93 3kf6A1 MET 97 HG3 -0.04 -0.08 -0.01 -0.04 2.56 2.38 3kf6A1 MET 97 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.99 3kf6A1 SER 98 H 0.01 0.10 0.16 -0.55 8.46 8.19 3kf6A1 SER 98 HA -0.01 0.25 0.85 -0.75 4.49 4.82 3kf6A1 SER 98 HB2 0.01 -0.08 0.01 -0.04 3.95 3.85 3kf6A1 SER 98 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 3kf6A1 PRO 99 HA 0.07 0.09 0.41 -0.51 4.44 4.50 3kf6A1 PRO 99 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 3kf6A1 PRO 99 HB3 0.07 0.12 0.00 -0.04 2.02 2.17 3kf6A1 PRO 99 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 3kf6A1 PRO 99 HG3 0.02 -0.03 -0.07 -0.04 2.03 1.91 3kf6A1 PRO 99 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 3kf6A1 PRO 99 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 3kf6A1 GLY 100 H 0.19 0.44 0.35 -0.55 8.43 8.87 3kf6A1 GLY 100 HA2 0.07 -0.05 0.38 -0.51 4.01 3.90 3kf6A1 GLY 100 HA3 0.04 0.18 0.82 -0.51 4.01 4.54 3kf6A1 ASN 101 H 0.07 0.55 -0.08 -0.55 8.53 8.53 3kf6A1 ASN 101 HA 0.06 0.06 0.52 -0.75 4.76 4.65 3kf6A1 ASN 101 HB2 0.06 0.02 0.14 -0.04 2.88 3.05 3kf6A1 ASN 101 HB3 0.06 0.01 0.03 -0.04 2.79 2.85 3kf6A1 ASN 101 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3kf6A1 ASN 101 HD22 0.03 -0.03 -0.13 -0.04 7.74 7.58 3kf6A1 VAL 102 H 0.06 0.20 0.26 -0.55 8.24 8.22 3kf6A1 VAL 102 HA 0.13 0.22 0.91 -0.75 4.13 4.63 3kf6A1 VAL 102 HB 0.04 0.18 0.22 -0.04 2.12 2.51 3kf6A1 VAL 102 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.78 3kf6A1 VAL 102 HG23 0.11 0.00 -0.04 -0.04 0.95 0.98 3kf6A1 VAL 103 H 0.08 0.69 0.40 -0.55 8.24 8.86 3kf6A1 VAL 103 HA 0.12 0.18 1.15 -0.75 4.13 4.82 3kf6A1 VAL 103 HB 0.28 0.02 -0.10 -0.04 2.12 2.27 3kf6A1 VAL 103 HG13 0.15 -0.00 -0.28 -0.04 0.97 0.79 3kf6A1 VAL 103 HG23 0.05 0.01 -0.13 -0.04 0.95 0.83 3kf6A1 CYS 104 H 0.11 0.64 0.33 -0.55 8.50 9.04 3kf6A1 CYS 104 HA -0.01 0.25 1.00 -0.75 4.58 5.07 3kf6A1 CYS 104 HB2 -0.06 -0.04 0.02 -0.04 2.97 2.85 3kf6A1 CYS 104 HB3 -0.04 -0.03 0.19 -0.04 2.97 3.05 3kf6A1 VAL 105 H -0.01 0.68 0.31 -0.55 8.24 8.68 3kf6A1 VAL 105 HA 0.15 0.22 1.24 -0.75 4.13 4.98 3kf6A1 VAL 105 HB -0.02 -0.05 0.02 -0.04 2.12 2.03 3kf6A1 VAL 105 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 3kf6A1 VAL 105 HG23 0.08 -0.01 -0.25 -0.04 0.95 0.73 3kf6A1 PHE 106 H 0.16 0.72 0.43 -0.55 8.34 9.09 3kf6A1 PHE 106 HA -0.11 0.33 1.11 -0.75 4.62 5.20 3kf6A1 PHE 106 HB2 -0.19 -0.04 -0.01 -0.04 3.15 2.87 3kf6A1 PHE 106 HB3 -0.05 -0.07 0.16 -0.04 3.06 3.06 3kf6A1 PHE 106 HD2 -0.13 -0.01 -0.11 -0.04 7.28 6.99 3kf6A1 PHE 106 HE2 -0.11 0.00 -0.09 -0.04 7.38 7.14 3kf6A1 PHE 106 HZ -0.20 0.06 -0.07 -0.04 7.32 7.08 3kf6A1 GLY 107 H -0.42 0.79 0.40 -0.55 8.43 8.66 3kf6A1 GLY 107 HA2 -0.11 0.02 0.59 -0.51 4.01 4.00 3kf6A1 GLY 107 HA3 -0.17 0.07 0.31 -0.51 4.01 3.71 3kf6A1 LYS 108 H -0.21 0.44 0.31 -0.55 8.42 8.40 3kf6A1 LYS 108 HA -0.55 0.37 1.18 -0.75 4.32 4.57 3kf6A1 LYS 108 HB2 -0.78 0.16 0.11 -0.04 1.87 1.32 3kf6A1 LYS 108 HB3 -1.97 -0.05 0.02 -0.04 1.79 -0.25 3kf6A1 LYS 108 HG2 -0.27 -0.01 0.13 -0.04 1.46 1.26 3kf6A1 LYS 108 HG3 -0.32 -0.08 0.01 -0.04 1.46 1.04 3kf6A1 LYS 108 HD2 -0.35 0.09 -0.00 -0.04 1.69 1.38 3kf6A1 LYS 108 HD3 -0.52 -0.00 0.01 -0.04 1.68 1.12 3kf6A1 LYS 108 HE2 -0.14 -0.06 -0.01 -0.04 2.99 2.74 3kf6A1 LYS 108 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 3kf6A1 ILE 109 H -0.29 0.45 0.27 -0.55 8.25 8.13 3kf6A1 ILE 109 HA -0.17 0.11 0.65 -0.75 4.18 4.01 3kf6A1 ILE 109 HB 0.09 -0.00 -0.11 -0.04 1.89 1.82 3kf6A1 ILE 109 HG12 -0.15 0.20 0.18 -0.04 1.49 1.67 3kf6A1 ILE 109 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 3kf6A1 ILE 109 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3kf6A1 ILE 109 HD13 0.08 0.06 -0.14 -0.04 0.88 0.84 3kf6A1 ASN 110 H -0.19 0.57 0.34 -0.55 8.53 8.70 3kf6A1 ASN 110 HA -0.22 0.18 0.84 -0.75 4.76 4.80 3kf6A1 ASN 110 HB2 -0.19 0.06 -0.09 -0.04 2.88 2.62 3kf6A1 ASN 110 HB3 -0.17 -0.05 0.08 -0.04 2.79 2.61 3kf6A1 ASN 110 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.84 3kf6A1 ASN 110 HD22 -0.17 0.14 0.06 -0.04 7.74 7.73 3kf6A1 SER 111 H -0.35 0.23 0.00 -0.55 8.46 7.80 3kf6A1 SER 111 HA -0.38 0.24 0.87 -0.75 4.49 4.46 3kf6A1 SER 111 HB2 -0.74 0.07 0.06 -0.04 3.95 3.29 3kf6A1 SER 111 HB3 -1.89 0.01 -0.16 -0.04 3.93 1.85 3kf6A1 PHE 112 H -0.03 0.04 -0.21 -0.55 8.34 7.59 3kf6A1 PHE 112 HA -0.16 0.09 0.39 -0.75 4.62 4.18 3kf6A1 PHE 112 HB2 -0.15 -0.01 0.06 -0.04 3.15 3.01 3kf6A1 PHE 112 HB3 -0.14 -0.05 0.03 -0.04 3.06 2.86 3kf6A1 PHE 112 HD2 -0.10 -0.00 -0.09 -0.04 7.28 7.05 3kf6A1 PHE 112 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.23 3kf6A1 PHE 112 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 3kf6A1 ARG 113 H -0.01 0.06 -0.19 -0.55 8.46 7.77 3kf6A1 ARG 113 HA -0.19 0.17 0.71 -0.75 4.34 4.29 3kf6A1 ARG 113 HB2 -0.02 0.16 0.00 -0.04 1.90 2.01 3kf6A1 ARG 113 HB3 -0.03 -0.12 0.09 -0.04 1.80 1.70 3kf6A1 ARG 113 HG2 0.23 -0.06 -0.11 -0.04 1.67 1.69 3kf6A1 ARG 113 HG3 0.06 -0.00 -0.04 -0.04 1.67 1.65 3kf6A1 ARG 113 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3kf6A1 ARG 113 HD3 -0.14 0.13 -0.15 -0.04 3.22 3.02 3kf6A1 SER 114 H -0.08 0.09 0.09 -0.55 8.46 8.02 3kf6A1 SER 114 HA -0.07 0.14 0.32 -0.75 4.49 4.12 3kf6A1 SER 114 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 3kf6A1 SER 114 HB3 -0.05 -0.00 0.11 -0.04 3.93 3.94 3kf6A1 GLU 115 H -0.04 -0.04 -0.38 -0.55 8.60 7.60 3kf6A1 GLU 115 HA 0.04 0.17 0.83 -0.75 4.29 4.57 3kf6A1 GLU 115 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 3kf6A1 GLU 115 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.91 3kf6A1 GLU 115 HG2 0.10 0.29 -0.15 -0.04 2.34 2.55 3kf6A1 GLU 115 HG3 0.12 0.00 0.04 -0.04 2.34 2.47 3kf6A1 VAL 116 H 0.00 0.14 0.11 -0.55 8.24 7.95 3kf6A1 VAL 116 HA -0.18 0.22 0.53 -0.75 4.13 3.94 3kf6A1 VAL 116 HB -0.10 0.08 0.04 -0.04 2.12 2.10 3kf6A1 VAL 116 HG13 -0.29 -0.01 -0.16 -0.04 0.97 0.48 3kf6A1 VAL 116 HG23 -0.16 0.02 -0.11 -0.04 0.95 0.67 3kf6A1 GLU 117 H -0.17 0.50 0.39 -0.55 8.60 8.77 3kf6A1 GLU 117 HA -0.13 0.11 0.75 -0.75 4.29 4.27 3kf6A1 GLU 117 HB2 -0.13 -0.00 0.04 -0.04 2.09 1.95 3kf6A1 GLU 117 HB3 -0.10 0.01 -0.07 -0.04 1.99 1.80 3kf6A1 GLU 117 HG2 -0.12 0.11 0.00 -0.04 2.34 2.29 3kf6A1 GLU 117 HG3 -0.15 -0.05 -0.09 -0.04 2.34 2.01 3kf6A1 LEU 118 H -0.15 0.61 0.30 -0.55 8.37 8.59 3kf6A1 LEU 118 HA -0.18 0.30 0.96 -0.75 4.35 4.68 3kf6A1 LEU 118 HB2 -0.16 -0.01 -0.20 -0.04 1.64 1.24 3kf6A1 LEU 118 HB3 -0.16 -0.06 0.04 -0.04 1.64 1.41 3kf6A1 LEU 118 HG -0.19 -0.02 -0.54 -0.04 1.64 0.85 3kf6A1 LEU 118 HD13 -0.18 0.06 -0.42 -0.04 0.93 0.35 3kf6A1 LEU 118 HD23 -0.13 -0.01 -0.28 -0.04 0.89 0.43 3kf6A1 ILE 119 H -0.21 0.77 0.24 -0.55 8.25 8.50 3kf6A1 ILE 119 HA -0.22 0.08 0.83 -0.75 4.18 4.12 3kf6A1 ILE 119 HB -0.17 -0.01 0.21 -0.04 1.89 1.88 3kf6A1 ILE 119 HG12 -0.19 0.08 -0.06 -0.04 1.49 1.28 3kf6A1 ILE 119 HG13 -0.17 0.01 -0.03 -0.04 1.21 0.98 3kf6A1 ILE 119 HG23 -0.12 0.01 -0.05 -0.04 0.93 0.74 3kf6A1 ILE 119 HD13 -0.17 -0.03 -0.14 -0.04 0.88 0.51 3kf6A1 ALA 120 H -0.44 0.55 0.25 -0.55 8.40 8.22 3kf6A1 ALA 120 HA -0.21 0.07 0.43 -0.75 4.34 3.89 3kf6A1 ALA 120 HB3 -0.77 -0.02 -0.07 -0.04 1.41 0.50 3kf6A1 GLN 121 H -0.00 0.70 0.58 -0.55 8.47 9.20 3kf6A1 GLN 121 HA 0.07 0.13 0.88 -0.75 4.36 4.69 3kf6A1 GLN 121 HB2 0.18 -0.01 0.07 -0.04 2.15 2.35 3kf6A1 GLN 121 HB3 0.13 0.06 0.06 -0.04 2.02 2.23 3kf6A1 GLN 121 HG2 0.12 -0.03 -0.14 -0.04 2.40 2.31 3kf6A1 GLN 121 HG3 0.08 -0.01 0.10 -0.04 2.39 2.52 3kf6A1 GLN 121 HE21 -0.14 0.01 -0.05 -0.04 6.97 6.76 3kf6A1 GLN 121 HE22 0.15 -0.03 -0.07 -0.04 7.69 7.70 3kf6A1 SER 122 H 0.14 0.41 0.40 -0.55 8.46 8.86 3kf6A1 SER 122 HA 0.21 0.07 0.49 -0.75 4.49 4.50 3kf6A1 SER 122 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 3kf6A1 SER 122 HB3 0.11 0.15 -0.12 -0.04 3.93 4.02 3kf6A1 PHE 123 H 0.13 0.30 0.24 -0.55 8.34 8.46 3kf6A1 PHE 123 HA 0.04 0.27 0.74 -0.75 4.62 4.91 3kf6A1 PHE 123 HB2 0.10 0.06 0.07 -0.04 3.15 3.34 3kf6A1 PHE 123 HB3 0.20 -0.04 -0.24 -0.04 3.06 2.93 3kf6A1 PHE 123 HD2 0.16 -0.04 -0.21 -0.04 7.28 7.15 3kf6A1 PHE 123 HE2 -0.06 0.06 -0.15 -0.04 7.38 7.19 3kf6A1 PHE 123 HZ -0.12 0.09 -0.49 -0.04 7.32 6.76 3kf6A1 GLU 124 H 0.09 0.53 0.35 -0.55 8.60 9.03 3kf6A1 GLU 124 HA -0.46 0.13 0.79 -0.75 4.29 4.00 3kf6A1 GLU 124 HB2 -0.13 0.05 0.08 -0.04 2.09 2.05 3kf6A1 GLU 124 HB3 -0.14 0.04 -0.12 -0.04 1.99 1.72 3kf6A1 GLU 124 HG2 -0.06 0.03 0.06 -0.04 2.34 2.33 3kf6A1 GLU 124 HG3 -0.06 -0.05 -0.21 -0.04 2.34 1.99 3kf6A1 GLU 125 H -0.15 0.15 0.16 -0.55 8.60 8.21 3kf6A1 GLU 125 HA 0.10 0.18 0.81 -0.75 4.29 4.63 3kf6A1 GLU 125 HB2 0.09 0.03 0.07 -0.04 2.09 2.23 3kf6A1 GLU 125 HB3 -0.02 -0.04 0.13 -0.04 1.99 2.02 3kf6A1 GLU 125 HG2 0.01 -0.08 -0.40 -0.04 2.34 1.83 3kf6A1 GLU 125 HG3 0.05 0.12 0.05 -0.04 2.34 2.52 3kf6A1 LEU 126 H 0.02 0.78 0.26 -0.55 8.37 8.89 3kf6A1 LEU 126 HA -0.04 0.09 0.84 -0.75 4.35 4.48 3kf6A1 LEU 126 HB2 -0.03 0.00 0.02 -0.04 1.64 1.60 3kf6A1 LEU 126 HB3 -0.08 -0.07 -0.02 -0.04 1.64 1.43 3kf6A1 LEU 126 HG -0.02 0.03 -0.21 -0.04 1.64 1.40 3kf6A1 LEU 126 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.60 3kf6A1 LEU 126 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 3kf6A1 ARG 127 H -0.04 0.17 0.11 -0.55 8.46 8.15 3kf6A1 ARG 127 HA -0.01 0.24 0.88 -0.75 4.34 4.70 3kf6A1 ARG 127 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 3kf6A1 ARG 127 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 3kf6A1 ARG 127 HG2 -0.00 0.04 -0.13 -0.04 1.67 1.54 3kf6A1 ARG 127 HG3 -0.01 -0.01 -0.27 -0.04 1.67 1.33 3kf6A1 ARG 127 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 3kf6A1 ARG 127 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.16 3kf6A1 ASP 128 H -0.06 0.04 -0.01 -0.55 8.40 7.82 3kf6A1 ASP 128 HA -0.03 0.25 0.76 -0.75 4.63 4.86 3kf6A1 ASP 128 HB2 -0.06 0.08 0.10 -0.04 2.71 2.80 3kf6A1 ASP 128 HB3 -0.10 -0.08 0.18 -0.04 2.70 2.67 3kf6A1 PRO 129 HA -0.02 0.10 0.36 -0.51 4.44 4.36 3kf6A1 PRO 129 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 3kf6A1 PRO 129 HB3 0.04 0.06 0.11 -0.04 2.02 2.18 3kf6A1 PRO 129 HG2 0.02 0.06 0.10 -0.04 2.03 2.16 3kf6A1 PRO 129 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 3kf6A1 PRO 129 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 3kf6A1 PRO 129 HD3 -0.01 0.44 0.36 -0.04 3.65 4.40 3kf6A1 ASN 130 H -0.06 0.08 -0.49 -0.55 8.53 7.52 3kf6A1 ASN 130 HA -0.07 0.14 0.63 -0.75 4.76 4.70 3kf6A1 ASN 130 HB2 -0.10 0.01 0.00 -0.04 2.88 2.74 3kf6A1 ASN 130 HB3 -0.26 0.02 0.03 -0.04 2.79 2.54 3kf6A1 ASN 130 HD21 0.13 0.05 -0.02 -0.04 7.03 7.15 3kf6A1 ASN 130 HD22 0.05 -0.01 -0.00 -0.04 7.74 7.74 3kf6A1 ASP 131 H -0.23 0.52 -0.16 -0.55 8.40 7.98 3kf6A1 ASP 131 HA -0.41 0.06 0.36 -0.75 4.63 3.89 3kf6A1 ASP 131 HB2 -0.18 0.10 0.03 -0.04 2.71 2.62 3kf6A1 ASP 131 HB3 -0.19 0.01 -0.01 -0.04 2.70 2.47 3kf6A1 GLU 132 H -0.34 0.24 -0.32 -0.55 8.60 7.64 3kf6A1 GLU 132 HA -0.46 0.10 0.45 -0.75 4.29 3.63 3kf6A1 GLU 132 HB2 -0.31 0.09 0.07 -0.04 2.09 1.90 3kf6A1 GLU 132 HB3 -0.97 0.04 -0.08 -0.04 1.99 0.94 3kf6A1 GLU 132 HG2 -0.15 0.00 -0.04 -0.04 2.34 2.11 3kf6A1 GLU 132 HG3 -0.10 -0.01 -0.07 -0.04 2.34 2.12 3kf6A1 TRP 133 H -0.53 0.24 -0.08 -0.55 7.97 7.05 3kf6A1 TRP 133 HA -0.83 0.08 0.49 -0.75 4.62 3.61 3kf6A1 TRP 133 HB2 0.08 0.01 0.09 -0.04 3.23 3.36 3kf6A1 TRP 133 HB3 -0.19 0.03 0.11 -0.04 3.23 3.14 3kf6A1 TRP 133 HD1 -0.10 0.05 0.09 -0.04 7.22 7.22 3kf6A1 TRP 133 HE1 -0.03 -0.05 0.04 -0.04 10.20 10.12 3kf6A1 TRP 133 HE3 0.04 -0.07 -0.45 -0.04 7.59 7.07 3kf6A1 TRP 133 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.37 3kf6A1 TRP 133 HZ3 0.03 -0.00 -0.05 -0.04 7.13 7.07 3kf6A1 TRP 133 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 3kf6A1 LYS 134 H -1.02 0.37 -0.34 -0.55 8.42 6.88 3kf6A1 LYS 134 HA -0.18 0.04 0.44 -0.75 4.32 3.87 3kf6A1 LYS 134 HB2 -0.58 0.13 0.11 -0.04 1.87 1.49 3kf6A1 LYS 134 HB3 -0.34 -0.02 0.01 -0.04 1.79 1.40 3kf6A1 LYS 134 HG2 -1.04 -0.03 0.02 -0.04 1.46 0.37 3kf6A1 LYS 134 HG3 -2.32 0.12 0.05 -0.04 1.46 -0.73 3kf6A1 LYS 134 HD2 -0.54 -0.04 -0.12 -0.04 1.69 0.94 3kf6A1 LYS 134 HD3 -0.35 -0.00 -0.03 -0.04 1.68 1.26 3kf6A1 LYS 134 HE2 -0.26 0.01 -0.03 -0.04 2.99 2.67 3kf6A1 LYS 134 HE3 -0.53 -0.02 -0.06 -0.04 2.99 2.35 3kf6A1 ALA 135 H -0.35 0.39 -0.25 -0.55 8.40 7.65 3kf6A1 ALA 135 HA -0.04 0.02 0.43 -0.75 4.34 3.99 3kf6A1 ALA 135 HB3 -0.15 0.04 0.10 -0.04 1.41 1.37 3kf6A1 TRP 136 H -0.08 0.43 -0.16 -0.55 7.97 7.61 3kf6A1 TRP 136 HA 0.22 0.02 0.47 -0.75 4.62 4.58 3kf6A1 TRP 136 HB2 0.29 0.10 0.16 -0.04 3.23 3.74 3kf6A1 TRP 136 HB3 0.35 -0.04 0.05 -0.04 3.23 3.56 3kf6A1 TRP 136 HD1 0.30 -0.05 -0.04 -0.04 7.22 7.39 3kf6A1 TRP 136 HE1 0.18 0.00 0.04 -0.04 10.20 10.38 3kf6A1 TRP 136 HE3 0.24 0.02 0.03 -0.04 7.59 7.84 3kf6A1 TRP 136 HZ2 0.15 -0.02 -0.04 -0.04 7.44 7.49 3kf6A1 TRP 136 HZ3 0.16 0.00 -0.01 -0.04 7.13 7.24 3kf6A1 TRP 136 HH2 0.13 0.00 -0.03 -0.04 7.19 7.25 3kf6A1 GLN 137 H 0.36 0.57 -0.15 -0.55 8.47 8.71 3kf6A1 GLN 137 HA 0.31 0.00 0.41 -0.75 4.36 4.33 3kf6A1 GLN 137 HB2 0.43 0.03 0.14 -0.04 2.15 2.71 3kf6A1 GLN 137 HB3 0.24 0.13 0.22 -0.04 2.02 2.58 3kf6A1 GLN 137 HG2 0.19 -0.00 -0.22 -0.04 2.40 2.33 3kf6A1 GLN 137 HG3 0.23 -0.03 0.03 -0.04 2.39 2.57 3kf6A1 GLN 137 HE21 0.21 -0.01 -0.01 -0.04 6.97 7.12 3kf6A1 GLN 137 HE22 0.17 -0.01 -0.01 -0.04 7.69 7.81 3kf6A1 LYS 138 H 0.14 0.59 -0.12 -0.55 8.42 8.49 3kf6A1 LYS 138 HA 0.14 -0.00 0.40 -0.75 4.32 4.10 3kf6A1 LYS 138 HB2 0.09 0.02 0.12 -0.04 1.87 2.06 3kf6A1 LYS 138 HB3 0.09 0.12 0.14 -0.04 1.79 2.10 3kf6A1 LYS 138 HG2 0.13 0.01 -0.22 -0.04 1.46 1.35 3kf6A1 LYS 138 HG3 0.13 -0.04 0.04 -0.04 1.46 1.55 3kf6A1 LYS 138 HD2 0.21 0.01 -0.03 -0.04 1.69 1.84 3kf6A1 LYS 138 HD3 0.41 -0.02 -0.03 -0.04 1.68 2.00 3kf6A1 LYS 138 HE2 0.12 -0.02 -0.01 -0.04 2.99 3.04 3kf6A1 LYS 138 HE3 0.11 0.03 -0.02 -0.04 2.99 3.07 3kf6A1 ARG 139 H 0.08 0.46 -0.28 -0.55 8.46 8.16 3kf6A1 ARG 139 HA 0.07 0.12 0.49 -0.75 4.34 4.27 3kf6A1 ARG 139 HB2 -0.56 0.11 0.13 -0.04 1.90 1.55 3kf6A1 ARG 139 HB3 -1.02 -0.12 -0.06 -0.04 1.80 0.55 3kf6A1 ARG 139 HG2 -0.26 0.02 -0.53 -0.04 1.67 0.86 3kf6A1 ARG 139 HG3 -0.12 -0.01 -0.09 -0.04 1.67 1.41 3kf6A1 ARG 139 HD2 -0.18 0.07 -0.14 -0.04 3.22 2.92 3kf6A1 ARG 139 HD3 -0.72 -0.12 -0.31 -0.04 3.22 2.03 3kf6A1 MET 140 H 0.27 0.58 -0.07 -0.55 8.47 8.71 3kf6A1 MET 140 HA 0.37 0.02 0.52 -0.75 4.52 4.67 3kf6A1 MET 140 HB2 0.27 0.10 0.17 -0.04 2.15 2.66 3kf6A1 MET 140 HB3 0.22 -0.04 0.05 -0.04 2.03 2.22 3kf6A1 MET 140 HG2 0.39 -0.05 0.04 -0.04 2.63 2.97 3kf6A1 MET 140 HG3 0.58 0.13 0.08 -0.04 2.56 3.31 3kf6A1 MET 140 HE3 0.33 -0.01 -0.12 -0.04 2.10 2.26 3kf6A1 ARG 141 H 0.20 0.53 -0.13 -0.55 8.46 8.52 3kf6A1 ARG 141 HA 0.13 0.02 0.44 -0.75 4.34 4.18 3kf6A1 ARG 141 HB2 0.15 0.04 0.12 -0.04 1.90 2.16 3kf6A1 ARG 141 HB3 0.17 0.11 0.15 -0.04 1.80 2.18 3kf6A1 ARG 141 HG2 0.11 -0.02 -0.12 -0.04 1.67 1.60 3kf6A1 ARG 141 HG3 0.09 -0.03 0.05 -0.04 1.67 1.74 3kf6A1 ARG 141 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.26 3kf6A1 ARG 141 HD3 0.10 0.01 -0.01 -0.04 3.22 3.28 3kf6A1 TYR 142 H 0.30 0.57 -0.07 -0.55 8.29 8.54 3kf6A1 TYR 142 HA 0.10 -0.01 0.45 -0.75 4.56 4.35 3kf6A1 TYR 142 HB2 0.14 0.10 0.20 -0.04 3.06 3.46 3kf6A1 TYR 142 HB3 0.19 0.12 0.21 -0.04 2.98 3.45 3kf6A1 TYR 142 HD2 0.24 0.03 -0.01 -0.04 7.15 7.37 3kf6A1 TYR 142 HE2 0.24 -0.00 -0.01 -0.04 6.85 7.04 3kf6A1 LYS 143 H 0.33 0.60 -0.10 -0.55 8.42 8.70 3kf6A1 LYS 143 HA 0.14 0.01 0.43 -0.75 4.32 4.15 3kf6A1 LYS 143 HB2 0.50 0.03 0.17 -0.04 1.87 2.53 3kf6A1 LYS 143 HB3 0.30 0.08 0.16 -0.04 1.79 2.30 3kf6A1 LYS 143 HG2 0.16 -0.00 -0.16 -0.04 1.46 1.42 3kf6A1 LYS 143 HG3 0.23 -0.03 0.05 -0.04 1.46 1.68 3kf6A1 LYS 143 HD2 0.56 -0.05 0.02 -0.04 1.69 2.18 3kf6A1 LYS 143 HD3 0.32 0.01 -0.00 -0.04 1.68 1.97 3kf6A1 LYS 143 HE2 0.20 0.02 -0.02 -0.04 2.99 3.15 3kf6A1 LYS 143 HE3 0.48 0.00 -0.01 -0.04 2.99 3.42 3kf6A1 LYS 144 H 0.13 0.52 -0.21 -0.55 8.42 8.30 3kf6A1 LYS 144 HA 0.04 0.01 0.47 -0.75 4.32 4.08 3kf6A1 LYS 144 HB2 0.08 0.12 0.21 -0.04 1.87 2.24 3kf6A1 LYS 144 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 3kf6A1 LYS 144 HG2 0.07 -0.06 0.06 -0.04 1.46 1.48 3kf6A1 LYS 144 HG3 0.12 0.15 0.13 -0.04 1.46 1.82 3kf6A1 LYS 144 HD2 0.10 0.00 -0.06 -0.04 1.69 1.69 3kf6A1 LYS 144 HD3 0.07 -0.04 0.01 -0.04 1.68 1.67 3kf6A1 LYS 144 HE2 0.08 -0.02 0.00 -0.04 2.99 3.00 3kf6A1 LYS 144 HE3 0.12 0.00 -0.00 -0.04 2.99 3.07 3kf6A1 ASN 145 H 0.01 0.56 -0.10 -0.55 8.53 8.45 3kf6A1 ASN 145 HA -0.02 0.01 0.48 -0.75 4.76 4.47 3kf6A1 ASN 145 HB2 -0.09 0.13 0.21 -0.04 2.88 3.09 3kf6A1 ASN 145 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.65 3kf6A1 ASN 145 HD21 0.04 -0.07 -0.00 -0.04 7.03 6.95 3kf6A1 ASN 145 HD22 0.04 0.00 -0.04 -0.04 7.74 7.70 3kf6A1 LEU 146 H -0.18 0.62 -0.03 -0.55 8.37 8.24 3kf6A1 LEU 146 HA -0.03 0.01 0.46 -0.75 4.35 4.04 3kf6A1 LEU 146 HB2 -0.29 0.08 0.15 -0.04 1.64 1.54 3kf6A1 LEU 146 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 3kf6A1 LEU 146 HG -0.76 0.11 0.07 -0.04 1.64 1.02 3kf6A1 LEU 146 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3kf6A1 LEU 146 HD23 -0.42 -0.02 0.01 -0.04 0.89 0.42 3kf6A1 THR 147 H -0.09 0.53 -0.25 -0.55 8.28 7.92 3kf6A1 THR 147 HA -0.14 0.01 0.43 -0.75 4.39 3.93 3kf6A1 THR 147 HB -0.03 0.13 0.18 -0.04 4.32 4.56 3kf6A1 THR 147 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.06 3kf6A1 LYS 148 H -0.01 0.49 -0.12 -0.55 8.42 8.22 3kf6A1 LYS 148 HA 0.01 0.01 0.46 -0.75 4.32 4.04 3kf6A1 LYS 148 HB2 0.00 0.11 0.19 -0.04 1.87 2.14 3kf6A1 LYS 148 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 3kf6A1 LYS 148 HG2 0.01 -0.07 0.05 -0.04 1.46 1.41 3kf6A1 LYS 148 HG3 0.01 0.36 0.15 -0.04 1.46 1.94 3kf6A1 LYS 148 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 3kf6A1 LYS 148 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3kf6A1 LYS 148 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3kf6A1 LYS 148 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3kf6A1 ILE 149 H 0.04 0.55 -0.07 -0.55 8.25 8.22 3kf6A1 ILE 149 HA 0.07 0.00 0.43 -0.75 4.18 3.92 3kf6A1 ILE 149 HB 0.21 0.12 0.19 -0.04 1.89 2.37 3kf6A1 ILE 149 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 3kf6A1 ILE 149 HG13 -0.01 0.22 0.14 -0.04 1.21 1.52 3kf6A1 ILE 149 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.90 3kf6A1 ILE 149 HD13 -0.13 -0.03 -0.04 -0.04 0.88 0.64 3kf6A1 SER 150 H 0.13 0.64 -0.10 -0.55 8.46 8.59 3kf6A1 SER 150 HA 0.13 0.02 0.42 -0.75 4.49 4.31 3kf6A1 SER 150 HB2 -0.50 0.06 0.19 -0.04 3.95 3.67 3kf6A1 SER 150 HB3 -0.16 0.07 0.20 -0.04 3.93 4.00 3kf6A1 LYS 151 H 0.02 0.46 -0.26 -0.55 8.42 8.09 3kf6A1 LYS 151 HA 0.02 -0.01 0.51 -0.75 4.32 4.09 3kf6A1 LYS 151 HB2 0.01 0.11 0.17 -0.04 1.87 2.13 3kf6A1 LYS 151 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 3kf6A1 LYS 151 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 3kf6A1 LYS 151 HG3 -0.03 0.37 0.13 -0.04 1.46 1.88 3kf6A1 LYS 151 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 3kf6A1 LYS 151 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3kf6A1 LYS 151 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3kf6A1 LYS 151 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.88 3kf6A1 ASN 152 H 0.07 0.44 -0.17 -0.55 8.53 8.32 3kf6A1 ASN 152 HA 0.04 0.06 0.59 -0.75 4.76 4.69 3kf6A1 ASN 152 HB2 0.07 0.09 0.16 -0.04 2.88 3.15 3kf6A1 ASN 152 HB3 0.05 -0.06 0.05 -0.04 2.79 2.78 3kf6A1 ASN 152 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 3kf6A1 ASN 152 HD22 0.03 -0.04 -0.12 -0.04 7.74 7.58 3kf6A1 HIS 153 H 0.18 0.41 -0.12 -0.55 8.41 8.33 3kf6A1 HIS 153 HA -0.03 0.09 0.69 -0.75 4.63 4.62 3kf6A1 HIS 153 HB2 0.04 -0.04 0.06 -0.04 3.26 3.29 3kf6A1 HIS 153 HB3 0.04 0.06 0.06 -0.04 3.20 3.32 3kf6A1 HIS 153 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.83 3kf6A1 HIS 153 HE1 -0.05 -0.05 0.03 -0.04 7.75 7.65 3kf6A1 HIS 154 H 0.11 0.26 -0.31 -0.55 8.41 7.93 3kf6A1 HIS 154 HA -0.16 0.17 0.74 -0.75 4.63 4.63 3kf6A1 HIS 154 HB2 -0.07 0.29 0.15 -0.04 3.26 3.59 3kf6A1 HIS 154 HB3 -0.08 -0.09 0.06 -0.04 3.20 3.05 3kf6A1 HIS 154 HD2 -0.10 -0.05 0.00 -0.04 6.97 6.77 3kf6A1 HIS 154 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67