============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 2 0.840 42.075 21.738 -3.175 -99.200 -91.000 TYR 9 0.840 40.198 2.404 4.975 -99.200 -91.000 TYR 11 0.840 32.711 4.190 1.390 -99.200 -91.000 HIS 17 0.900 37.534 -2.261 16.627 -99.200 -91.000 PHE 18 1.000 36.798 5.194 14.096 -99.200 -91.000 HIS 26 0.900 33.875 11.722 8.671 -99.200 -91.000 HIS 27 0.900 35.584 8.772 0.467 -99.200 -91.000 HIS 30 0.900 29.533 15.216 7.210 -99.200 -91.000 HIS 31 0.900 37.851 14.172 1.988 -99.200 -91.000 TYR 34 0.840 34.740 19.150 5.118 -99.200 -91.000 PHE 48 1.000 46.911 32.231 -3.109 -99.200 -91.000 HIS 78 0.900 41.027 17.594 -0.491 -99.200 -91.000 HIS 81 0.900 37.319 15.347 7.246 -99.200 -91.000 PHE 84 1.000 39.513 10.217 10.784 -99.200 -91.000 TRP 85 1.040 39.193 9.909 4.157 -99.200 -91.000 TRP6 85 1.020 37.441 9.536 5.695 -99.200 -91.000 PHE 106 1.000 52.938 12.218 24.660 -99.200 -91.000 PHE 112 1.000 49.841 9.001 22.326 -99.200 -91.000 PHE 116 1.000 44.590 11.413 20.219 -99.200 -91.000 PHE 124 1.000 31.387 23.427 24.733 -99.200 -91.000 TRP 128 1.040 39.765 17.493 12.508 -99.200 -91.000 TRP6 128 1.020 40.146 15.414 11.461 -99.200 -91.000 TRP 130 1.040 45.053 18.083 15.043 -99.200 -91.000 TRP6 130 1.020 44.840 17.263 12.835 -99.200 -91.000 PHE 161 1.000 54.776 15.698 9.449 -99.200 -91.000 TRP 169 1.040 34.301 18.808 12.728 -99.200 -91.000 TRP6 169 1.020 32.926 20.244 11.445 -99.200 -91.000 HIS 171 0.900 31.457 15.322 10.421 -99.200 -91.000 TYR 173 0.840 31.244 12.026 18.679 -99.200 -91.000 TYR 174 0.840 24.687 12.349 18.489 -99.200 -91.000 PHE 177 1.000 31.328 4.893 18.862 -99.200 -91.000 TYR 184 0.840 34.946 8.789 17.140 -99.200 -91.000 PHE 188 1.000 42.488 7.528 16.506 -99.200 -91.000 TRP 189 1.040 43.224 4.672 22.408 -99.200 -91.000 TRP6 189 1.020 44.869 6.121 21.560 -99.200 -91.000 TRP 194 1.040 49.314 2.594 16.737 -99.200 -91.000 TRP6 194 1.020 49.719 4.807 17.466 -99.200 -91.000 PHE 201 1.000 59.095 9.759 15.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9sA1 SER 1 HA -0.08 -0.03 0.18 -0.75 4.49 3.80 3k9sA1 SER 1 HB2 0.02 -0.04 -0.08 -0.04 3.95 3.81 3k9sA1 SER 1 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.88 3k9sA1 TYR 2 H -0.07 0.03 0.08 -0.55 8.29 7.78 3k9sA1 TYR 2 HA 0.09 0.11 0.65 -0.75 4.56 4.66 3k9sA1 TYR 2 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.99 3k9sA1 TYR 2 HB3 -0.21 -0.00 0.01 -0.04 2.98 2.73 3k9sA1 TYR 2 HD2 0.08 0.04 -0.07 -0.04 7.15 7.16 3k9sA1 TYR 2 HE2 0.12 0.10 -0.07 -0.04 6.85 6.96 3k9sA1 THR 3 H 0.16 0.22 0.18 -0.55 8.28 8.29 3k9sA1 THR 3 HA -0.00 0.15 0.73 -0.75 4.39 4.51 3k9sA1 THR 3 HB 0.05 0.08 -0.15 -0.04 4.32 4.26 3k9sA1 THR 3 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.08 3k9sA1 LEU 4 H -0.07 0.11 0.08 -0.55 8.37 7.94 3k9sA1 LEU 4 HA -0.23 0.11 0.56 -0.75 4.35 4.04 3k9sA1 LEU 4 HB2 -0.22 -0.04 0.07 -0.04 1.64 1.41 3k9sA1 LEU 4 HB3 -0.13 -0.05 0.10 -0.04 1.64 1.52 3k9sA1 LEU 4 HG -0.31 0.23 -0.28 -0.04 1.64 1.23 3k9sA1 LEU 4 HD13 -0.73 -0.01 -0.10 -0.04 0.93 0.05 3k9sA1 LEU 4 HD23 -0.54 -0.04 -0.11 -0.04 0.89 0.17 3k9sA1 PRO 5 HA 0.08 0.02 0.47 -0.51 4.44 4.50 3k9sA1 PRO 5 HB2 0.17 0.18 -0.02 -0.04 2.28 2.57 3k9sA1 PRO 5 HB3 0.17 -0.00 0.10 -0.04 2.02 2.24 3k9sA1 PRO 5 HG2 0.47 0.01 0.03 -0.04 2.03 2.49 3k9sA1 PRO 5 HG3 0.44 0.01 0.10 -0.04 2.03 2.54 3k9sA1 PRO 5 HD2 -0.18 0.00 0.20 -0.04 3.68 3.66 3k9sA1 PRO 5 HD3 0.28 0.24 0.28 -0.04 3.65 4.41 3k9sA1 SER 6 H 0.03 0.07 0.15 -0.55 8.46 8.17 3k9sA1 SER 6 HA -0.03 -0.00 0.59 -0.75 4.49 4.30 3k9sA1 SER 6 HB2 -0.09 0.10 0.03 -0.04 3.95 3.95 3k9sA1 SER 6 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.96 3k9sA1 LEU 7 H -0.42 0.03 0.16 -0.55 8.37 7.59 3k9sA1 LEU 7 HA -0.43 0.17 0.62 -0.75 4.35 3.95 3k9sA1 LEU 7 HB2 -0.69 -0.03 0.14 -0.04 1.64 1.02 3k9sA1 LEU 7 HB3 -0.88 0.02 0.04 -0.04 1.64 0.77 3k9sA1 LEU 7 HG -1.62 -0.02 0.06 -0.04 1.64 0.02 3k9sA1 LEU 7 HD13 -0.77 -0.02 -0.06 -0.04 0.93 0.04 3k9sA1 LEU 7 HD23 -1.17 0.02 0.02 -0.04 0.89 -0.28 3k9sA1 PRO 8 HA -0.18 0.10 0.48 -0.51 4.44 4.33 3k9sA1 PRO 8 HB2 -0.02 0.01 0.14 -0.04 2.28 2.38 3k9sA1 PRO 8 HB3 -0.06 -0.00 0.12 -0.04 2.02 2.04 3k9sA1 PRO 8 HG2 -0.11 0.22 0.05 -0.04 2.03 2.16 3k9sA1 PRO 8 HG3 -0.05 0.01 -0.00 -0.04 2.03 1.95 3k9sA1 PRO 8 HD2 -1.52 0.10 0.12 -0.04 3.68 2.34 3k9sA1 PRO 8 HD3 -0.33 0.11 0.20 -0.04 3.65 3.58 3k9sA1 TYR 9 H -0.61 0.29 -0.48 -0.55 8.29 6.95 3k9sA1 TYR 9 HA -0.07 0.07 0.55 -0.75 4.56 4.35 3k9sA1 TYR 9 HB2 -0.05 -0.11 0.11 -0.04 3.06 2.97 3k9sA1 TYR 9 HB3 -0.03 0.15 0.01 -0.04 2.98 3.06 3k9sA1 TYR 9 HD2 -0.06 0.14 -0.29 -0.04 7.15 6.90 3k9sA1 TYR 9 HE2 0.02 0.16 0.02 -0.04 6.85 7.00 3k9sA1 ALA 10 H 0.08 0.12 0.14 -0.55 8.40 8.19 3k9sA1 ALA 10 HA -0.18 0.18 0.59 -0.75 4.34 4.17 3k9sA1 ALA 10 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3k9sA1 TYR 11 H -0.06 0.18 0.17 -0.55 8.29 8.03 3k9sA1 TYR 11 HA 0.06 0.17 0.30 -0.75 4.56 4.34 3k9sA1 TYR 11 HB2 0.02 -0.02 0.11 -0.04 3.06 3.13 3k9sA1 TYR 11 HB3 0.04 0.06 0.11 -0.04 2.98 3.15 3k9sA1 TYR 11 HD2 -0.03 -0.02 -0.10 -0.04 7.15 6.96 3k9sA1 TYR 11 HE2 -0.15 0.04 0.03 -0.04 6.85 6.73 3k9sA1 ASP 12 H 0.10 0.05 -0.40 -0.55 8.40 7.60 3k9sA1 ASP 12 HA 0.10 0.15 0.82 -0.75 4.63 4.94 3k9sA1 ASP 12 HB2 0.05 0.02 0.16 -0.04 2.71 2.89 3k9sA1 ASP 12 HB3 0.08 -0.03 0.01 -0.04 2.70 2.71 3k9sA1 ALA 13 H 0.06 0.52 -0.30 -0.55 8.40 8.13 3k9sA1 ALA 13 HA -0.02 0.06 0.28 -0.75 4.34 3.91 3k9sA1 ALA 13 HB3 -0.11 -0.02 0.09 -0.04 1.41 1.33 3k9sA1 LEU 14 H 0.00 0.05 -0.47 -0.55 8.37 7.40 3k9sA1 LEU 14 HA -0.07 0.26 0.85 -0.75 4.35 4.64 3k9sA1 LEU 14 HB2 0.12 0.03 -0.04 -0.04 1.64 1.71 3k9sA1 LEU 14 HB3 -0.08 -0.04 0.11 -0.04 1.64 1.59 3k9sA1 LEU 14 HG -0.26 -0.06 -0.17 -0.04 1.64 1.11 3k9sA1 LEU 14 HD13 0.09 0.02 -0.07 -0.04 0.93 0.92 3k9sA1 LEU 14 HD23 -0.39 0.06 -0.25 -0.04 0.89 0.28 3k9sA1 GLU 15 H 0.02 0.27 -0.22 -0.55 8.60 8.12 3k9sA1 GLU 15 HA 0.01 -0.00 0.55 -0.75 4.29 4.10 3k9sA1 GLU 15 HB2 -0.00 0.16 0.13 -0.04 2.09 2.33 3k9sA1 GLU 15 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 3k9sA1 GLU 15 HG2 0.06 -0.02 0.10 -0.04 2.34 2.45 3k9sA1 GLU 15 HG3 0.03 -0.03 0.13 -0.04 2.34 2.43 3k9sA1 PRO 16 HA -0.07 -0.03 0.29 -0.51 4.44 4.12 3k9sA1 PRO 16 HB2 -0.12 0.03 0.17 -0.04 2.28 2.32 3k9sA1 PRO 16 HB3 -0.10 -0.01 0.08 -0.04 2.02 1.95 3k9sA1 PRO 16 HG2 -0.53 0.05 -0.07 -0.04 2.03 1.43 3k9sA1 PRO 16 HG3 -0.20 0.01 0.05 -0.04 2.03 1.85 3k9sA1 PRO 16 HD2 -0.86 0.12 0.09 -0.04 3.68 2.99 3k9sA1 PRO 16 HD3 -0.21 0.10 0.29 -0.04 3.65 3.80 3k9sA1 HIS 17 H -0.04 0.55 0.23 -0.55 8.41 8.61 3k9sA1 HIS 17 HA 0.15 0.14 0.69 -0.75 4.63 4.86 3k9sA1 HIS 17 HB2 -0.13 0.06 0.11 -0.04 3.26 3.26 3k9sA1 HIS 17 HB3 -0.03 0.02 -0.00 -0.04 3.20 3.14 3k9sA1 HIS 17 HD2 -0.08 0.10 -0.14 -0.04 6.97 6.81 3k9sA1 HIS 17 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 3k9sA1 PHE 18 H 0.26 0.38 0.09 -0.55 8.34 8.53 3k9sA1 PHE 18 HA 0.36 0.17 0.86 -0.75 4.62 5.25 3k9sA1 PHE 18 HB2 0.18 -0.03 0.03 -0.04 3.15 3.29 3k9sA1 PHE 18 HB3 0.28 -0.01 -0.05 -0.04 3.06 3.23 3k9sA1 PHE 18 HD2 0.29 0.05 -0.15 -0.04 7.28 7.43 3k9sA1 PHE 18 HE2 -0.04 0.06 -0.08 -0.04 7.38 7.28 3k9sA1 PHE 18 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.15 3k9sA1 ASP 19 H 0.27 0.14 0.05 -0.55 8.40 8.32 3k9sA1 ASP 19 HA 0.12 0.14 0.32 -0.75 4.63 4.46 3k9sA1 ASP 19 HB2 0.05 -0.09 0.00 -0.04 2.71 2.62 3k9sA1 ASP 19 HB3 0.03 0.17 0.00 -0.04 2.70 2.86 3k9sA1 LYS 20 H 0.08 0.17 0.16 -0.55 8.42 8.28 3k9sA1 LYS 20 HA 0.16 0.39 0.37 -0.75 4.32 4.47 3k9sA1 LYS 20 HB2 0.11 -0.04 -0.15 -0.04 1.87 1.75 3k9sA1 LYS 20 HB3 0.09 0.02 0.08 -0.04 1.79 1.94 3k9sA1 LYS 20 HG2 0.05 -0.04 0.13 -0.04 1.46 1.56 3k9sA1 LYS 20 HG3 0.05 -0.00 -0.03 -0.04 1.46 1.43 3k9sA1 LYS 20 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 3k9sA1 LYS 20 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 3k9sA1 LYS 20 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 3k9sA1 LYS 20 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 3k9sA1 GLN 21 H 0.05 0.10 -0.11 -0.55 8.47 7.95 3k9sA1 GLN 21 HA 0.00 0.10 0.40 -0.75 4.36 4.10 3k9sA1 GLN 21 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 3k9sA1 GLN 21 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 3k9sA1 GLN 21 HG2 0.01 -0.00 -0.25 -0.04 2.40 2.12 3k9sA1 GLN 21 HG3 -0.00 0.02 0.01 -0.04 2.39 2.38 3k9sA1 GLN 21 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 3k9sA1 GLN 21 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 3k9sA1 THR 22 H 0.07 0.08 -0.20 -0.55 8.28 7.68 3k9sA1 THR 22 HA 0.07 0.03 0.50 -0.75 4.39 4.25 3k9sA1 THR 22 HB 0.14 0.13 0.09 -0.04 4.32 4.65 3k9sA1 THR 22 HG23 0.09 0.09 -0.10 -0.04 1.22 1.25 3k9sA1 MET 23 H 0.19 0.52 -0.11 -0.55 8.47 8.53 3k9sA1 MET 23 HA 0.39 0.03 0.33 -0.75 4.52 4.52 3k9sA1 MET 23 HB2 0.26 0.13 0.21 -0.04 2.15 2.71 3k9sA1 MET 23 HB3 0.35 -0.05 0.04 -0.04 2.03 2.32 3k9sA1 MET 23 HG2 0.31 0.10 -0.16 -0.04 2.63 2.85 3k9sA1 MET 23 HG3 0.28 0.02 -0.10 -0.04 2.56 2.73 3k9sA1 MET 23 HE3 0.44 0.00 -0.03 -0.04 2.10 2.47 3k9sA1 GLU 24 H -0.01 0.53 -0.23 -0.55 8.60 8.34 3k9sA1 GLU 24 HA -1.04 0.04 0.43 -0.75 4.29 2.96 3k9sA1 GLU 24 HB2 -0.52 -0.02 0.13 -0.04 2.09 1.64 3k9sA1 GLU 24 HB3 -0.22 0.09 0.17 -0.04 1.99 1.98 3k9sA1 GLU 24 HG2 -0.33 0.00 -0.15 -0.04 2.34 1.82 3k9sA1 GLU 24 HG3 -1.08 -0.03 0.08 -0.04 2.34 1.27 3k9sA1 ILE 25 H -0.01 0.56 0.01 -0.55 8.25 8.26 3k9sA1 ILE 25 HA -0.03 0.03 0.45 -0.75 4.18 3.88 3k9sA1 ILE 25 HB 0.07 0.06 0.17 -0.04 1.89 2.16 3k9sA1 ILE 25 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 3k9sA1 ILE 25 HG13 -0.03 0.14 0.12 -0.04 1.21 1.40 3k9sA1 ILE 25 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 3k9sA1 ILE 25 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 3k9sA1 HIS 26 H 0.26 0.89 -0.04 -0.55 8.41 8.97 3k9sA1 HIS 26 HA 0.15 -0.08 0.34 -0.75 4.63 4.29 3k9sA1 HIS 26 HB2 0.24 0.17 0.08 -0.04 3.26 3.72 3k9sA1 HIS 26 HB3 0.55 0.10 0.07 -0.04 3.20 3.87 3k9sA1 HIS 26 HD2 -0.16 -0.12 0.08 -0.04 6.97 6.72 3k9sA1 HIS 26 HE1 -0.07 0.02 -0.03 -0.04 7.75 7.62 3k9sA1 HIS 27 H 0.23 0.47 -0.28 -0.55 8.41 8.29 3k9sA1 HIS 27 HA 0.23 0.03 0.47 -0.75 4.63 4.60 3k9sA1 HIS 27 HB2 -0.57 0.05 0.13 -0.04 3.26 2.83 3k9sA1 HIS 27 HB3 0.02 0.03 0.21 -0.04 3.20 3.42 3k9sA1 HIS 27 HD2 -0.78 -0.02 -0.01 -0.04 6.97 6.11 3k9sA1 HIS 27 HE1 -0.10 -0.04 -0.05 -0.04 7.75 7.51 3k9sA1 THR 28 H 0.01 0.67 0.11 -0.55 8.28 8.52 3k9sA1 THR 28 HA -0.17 0.08 0.27 -0.75 4.39 3.81 3k9sA1 THR 28 HB -0.06 -0.04 0.12 -0.04 4.32 4.31 3k9sA1 THR 28 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 3k9sA1 LYS 29 H -0.01 0.41 -0.28 -0.55 8.42 7.99 3k9sA1 LYS 29 HA -0.13 0.21 1.04 -0.75 4.32 4.68 3k9sA1 LYS 29 HB2 -0.16 0.05 0.14 -0.04 1.87 1.86 3k9sA1 LYS 29 HB3 -0.21 -0.04 0.02 -0.04 1.79 1.52 3k9sA1 LYS 29 HG2 -0.07 -0.05 -0.10 -0.04 1.46 1.19 3k9sA1 LYS 29 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.29 3k9sA1 LYS 29 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.51 3k9sA1 LYS 29 HD3 -0.09 0.17 -0.17 -0.04 1.68 1.55 3k9sA1 LYS 29 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.78 3k9sA1 LYS 29 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.81 3k9sA1 HIS 30 H 0.03 0.34 0.12 -0.55 8.41 8.35 3k9sA1 HIS 30 HA -0.39 0.03 0.44 -0.75 4.63 3.95 3k9sA1 HIS 30 HB2 -0.02 0.26 0.30 -0.04 3.26 3.76 3k9sA1 HIS 30 HB3 -0.45 -0.02 0.03 -0.04 3.20 2.71 3k9sA1 HIS 30 HD2 -0.15 0.05 -0.19 -0.04 6.97 6.64 3k9sA1 HIS 30 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 3k9sA1 HIS 31 H 0.16 0.66 0.16 -0.55 8.41 8.86 3k9sA1 HIS 31 HA 0.04 0.00 0.44 -0.75 4.63 4.35 3k9sA1 HIS 31 HB2 0.37 0.01 0.17 -0.04 3.26 3.76 3k9sA1 HIS 31 HB3 0.10 0.25 0.22 -0.04 3.20 3.72 3k9sA1 HIS 31 HD2 0.27 -0.15 0.06 -0.04 6.97 7.11 3k9sA1 HIS 31 HE1 0.58 0.04 -0.06 -0.04 7.75 8.27 3k9sA1 GLN 32 H -0.09 0.33 -0.34 -0.55 8.47 7.83 3k9sA1 GLN 32 HA -0.14 -0.02 0.38 -0.75 4.36 3.82 3k9sA1 GLN 32 HB2 -0.16 0.05 0.02 -0.04 2.15 2.02 3k9sA1 GLN 32 HB3 -0.13 0.10 -0.11 -0.04 2.02 1.85 3k9sA1 GLN 32 HG2 -0.09 0.06 0.02 -0.04 2.40 2.35 3k9sA1 GLN 32 HG3 -0.09 -0.08 -0.17 -0.04 2.39 2.02 3k9sA1 GLN 32 HE21 -0.08 -0.03 0.04 -0.04 6.97 6.85 3k9sA1 GLN 32 HE22 -0.07 -0.08 0.06 -0.04 7.69 7.56 3k9sA1 THR 33 H -0.20 0.51 -0.43 -0.55 8.28 7.61 3k9sA1 THR 33 HA -0.09 -0.01 0.44 -0.75 4.39 3.98 3k9sA1 THR 33 HB -0.35 0.15 0.18 -0.04 4.32 4.27 3k9sA1 THR 33 HG23 -0.10 -0.04 -0.07 -0.04 1.22 0.97 3k9sA1 TYR 34 H -0.29 0.48 -0.09 -0.55 8.29 7.84 3k9sA1 TYR 34 HA 0.05 -0.04 0.50 -0.75 4.56 4.31 3k9sA1 TYR 34 HB2 0.14 0.12 0.05 -0.04 3.06 3.33 3k9sA1 TYR 34 HB3 0.10 0.13 0.09 -0.04 2.98 3.27 3k9sA1 TYR 34 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 3k9sA1 TYR 34 HE2 -0.50 -0.05 -0.08 -0.04 6.85 6.18 3k9sA1 VAL 35 H 0.12 0.51 -0.17 -0.55 8.24 8.15 3k9sA1 VAL 35 HA 0.03 0.00 0.42 -0.75 4.13 3.83 3k9sA1 VAL 35 HB -0.07 0.16 0.11 -0.04 2.12 2.28 3k9sA1 VAL 35 HG13 -0.04 -0.06 -0.33 -0.04 0.97 0.50 3k9sA1 VAL 35 HG23 -0.36 0.02 -0.17 -0.04 0.95 0.40 3k9sA1 ASN 36 H -0.01 0.61 -0.08 -0.55 8.53 8.50 3k9sA1 ASN 36 HA -0.01 0.03 0.32 -0.75 4.76 4.35 3k9sA1 ASN 36 HB2 -0.02 0.08 0.16 -0.04 2.88 3.05 3k9sA1 ASN 36 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 3k9sA1 ASN 36 HD21 -0.05 -0.03 -0.04 -0.04 7.03 6.87 3k9sA1 ASN 36 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 3k9sA1 ASN 37 H 0.05 0.66 -0.11 -0.55 8.53 8.58 3k9sA1 ASN 37 HA 0.03 0.00 0.41 -0.75 4.76 4.45 3k9sA1 ASN 37 HB2 0.11 0.09 0.17 -0.04 2.88 3.21 3k9sA1 ASN 37 HB3 0.08 -0.07 0.02 -0.04 2.79 2.78 3k9sA1 ASN 37 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 3k9sA1 ASN 37 HD22 0.10 -0.03 -0.05 -0.04 7.74 7.73 3k9sA1 ALA 38 H 0.12 0.62 -0.21 -0.55 8.40 8.39 3k9sA1 ALA 38 HA 0.08 -0.02 0.42 -0.75 4.34 4.06 3k9sA1 ALA 38 HB3 0.27 0.00 -0.02 -0.04 1.41 1.63 3k9sA1 ASN 39 H 0.02 0.69 -0.08 -0.55 8.53 8.60 3k9sA1 ASN 39 HA -0.16 0.02 0.39 -0.75 4.76 4.25 3k9sA1 ASN 39 HB2 -0.02 0.13 0.17 -0.04 2.88 3.11 3k9sA1 ASN 39 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.65 3k9sA1 ASN 39 HD21 0.02 0.49 0.08 -0.04 7.03 7.59 3k9sA1 ASN 39 HD22 -0.01 -0.08 -0.04 -0.04 7.74 7.57 3k9sA1 ALA 40 H -0.00 0.53 -0.24 -0.55 8.40 8.14 3k9sA1 ALA 40 HA -0.01 0.01 0.43 -0.75 4.34 4.02 3k9sA1 ALA 40 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3k9sA1 ALA 41 H 0.00 0.49 -0.19 -0.55 8.40 8.15 3k9sA1 ALA 41 HA 0.00 0.01 0.50 -0.75 4.34 4.09 3k9sA1 ALA 41 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3k9sA1 LEU 42 H -0.04 0.48 -0.27 -0.55 8.37 7.99 3k9sA1 LEU 42 HA -0.00 0.04 0.53 -0.75 4.35 4.16 3k9sA1 LEU 42 HB2 -0.14 0.10 0.07 -0.04 1.64 1.63 3k9sA1 LEU 42 HB3 -0.06 -0.09 0.08 -0.04 1.64 1.53 3k9sA1 LEU 42 HG -0.04 -0.02 -0.09 -0.04 1.64 1.45 3k9sA1 LEU 42 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.50 3k9sA1 LEU 42 HD23 0.04 -0.03 -0.20 -0.04 0.89 0.66 3k9sA1 GLU 43 H -0.02 0.38 -0.37 -0.55 8.60 8.03 3k9sA1 GLU 43 HA -0.02 0.05 0.38 -0.75 4.29 3.95 3k9sA1 GLU 43 HB2 -0.02 0.07 0.14 -0.04 2.09 2.25 3k9sA1 GLU 43 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 3k9sA1 GLU 43 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.25 3k9sA1 GLU 43 HG3 -0.00 -0.02 -0.27 -0.04 2.34 2.01 3k9sA1 SER 44 H 0.00 0.22 -0.18 -0.55 8.46 7.95 3k9sA1 SER 44 HA 0.01 0.09 0.50 -0.75 4.49 4.34 3k9sA1 SER 44 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 3k9sA1 SER 44 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3k9sA1 LEU 45 H 0.03 0.45 -0.73 -0.55 8.37 7.57 3k9sA1 LEU 45 HA 0.09 0.20 0.99 -0.75 4.35 4.87 3k9sA1 LEU 45 HB2 0.11 0.04 0.19 -0.04 1.64 1.94 3k9sA1 LEU 45 HB3 0.29 -0.10 0.14 -0.04 1.64 1.92 3k9sA1 LEU 45 HG 0.03 -0.00 -0.22 -0.04 1.64 1.41 3k9sA1 LEU 45 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 3k9sA1 LEU 45 HD23 0.07 0.03 -0.06 -0.04 0.89 0.89 3k9sA1 PRO 46 HA 0.01 0.11 0.28 -0.51 4.44 4.34 3k9sA1 PRO 46 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 3k9sA1 PRO 46 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 3k9sA1 PRO 46 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 3k9sA1 PRO 46 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 3k9sA1 PRO 46 HD2 0.04 0.14 0.09 -0.04 3.68 3.91 3k9sA1 PRO 46 HD3 0.02 0.21 -0.26 -0.04 3.65 3.58 3k9sA1 GLU 47 H 0.01 0.08 -0.37 -0.55 8.60 7.78 3k9sA1 GLU 47 HA -0.10 0.14 0.56 -0.75 4.29 4.14 3k9sA1 GLU 47 HB2 -0.27 0.02 0.08 -0.04 2.09 1.87 3k9sA1 GLU 47 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.87 3k9sA1 GLU 47 HG2 -0.57 0.04 -0.16 -0.04 2.34 1.61 3k9sA1 GLU 47 HG3 -0.44 0.02 -0.06 -0.04 2.34 1.82 3k9sA1 PHE 48 H 0.15 0.39 -0.09 -0.55 8.34 8.24 3k9sA1 PHE 48 HA 0.02 0.17 0.88 -0.75 4.62 4.94 3k9sA1 PHE 48 HB2 0.00 0.06 0.07 -0.04 3.15 3.24 3k9sA1 PHE 48 HB3 0.02 -0.02 0.00 -0.04 3.06 3.03 3k9sA1 PHE 48 HD2 0.02 -0.02 -0.03 -0.04 7.28 7.21 3k9sA1 PHE 48 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 3k9sA1 PHE 48 HZ 0.01 0.09 -0.18 -0.04 7.32 7.20 3k9sA1 ALA 49 H 0.08 0.38 -0.00 -0.55 8.40 8.31 3k9sA1 ALA 49 HA -0.03 -0.03 0.18 -0.75 4.34 3.71 3k9sA1 ALA 49 HB3 -0.02 0.07 -0.00 -0.04 1.41 1.41 3k9sA1 ASN 50 H 0.04 0.05 -0.66 -0.55 8.53 7.41 3k9sA1 ASN 50 HA 0.05 0.20 0.33 -0.75 4.76 4.59 3k9sA1 ASN 50 HB2 0.03 -0.04 -0.02 -0.04 2.88 2.81 3k9sA1 ASN 50 HB3 0.02 -0.00 -0.04 -0.04 2.79 2.72 3k9sA1 ASN 50 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.93 3k9sA1 ASN 50 HD22 0.00 -0.06 -0.09 -0.04 7.74 7.55 3k9sA1 LEU 51 H 0.10 0.26 -0.16 -0.55 8.37 8.03 3k9sA1 LEU 51 HA 0.07 0.06 0.38 -0.75 4.35 4.11 3k9sA1 LEU 51 HB2 0.15 0.00 -0.03 -0.04 1.64 1.72 3k9sA1 LEU 51 HB3 0.08 -0.05 0.05 -0.04 1.64 1.68 3k9sA1 LEU 51 HG 0.07 0.02 0.05 -0.04 1.64 1.73 3k9sA1 LEU 51 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 3k9sA1 LEU 51 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3k9sA1 PRO 52 HA 0.09 0.14 0.58 -0.51 4.44 4.74 3k9sA1 PRO 52 HB2 0.03 -0.16 0.00 -0.04 2.28 2.11 3k9sA1 PRO 52 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 3k9sA1 PRO 52 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 3k9sA1 PRO 52 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 3k9sA1 PRO 52 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 3k9sA1 PRO 52 HD3 0.05 0.21 0.20 -0.04 3.65 4.08 3k9sA1 VAL 53 H -0.07 0.20 0.16 -0.55 8.24 7.97 3k9sA1 VAL 53 HA 0.07 0.12 0.29 -0.75 4.13 3.85 3k9sA1 VAL 53 HB -0.67 0.09 0.11 -0.04 2.12 1.61 3k9sA1 VAL 53 HG13 -0.39 0.01 -0.06 -0.04 0.97 0.48 3k9sA1 VAL 53 HG23 -0.14 -0.01 0.03 -0.04 0.95 0.79 3k9sA1 GLU 54 H -0.06 0.09 -0.22 -0.55 8.60 7.86 3k9sA1 GLU 54 HA -0.06 0.08 0.31 -0.75 4.29 3.86 3k9sA1 GLU 54 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.01 3k9sA1 GLU 54 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 3k9sA1 GLU 54 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 3k9sA1 GLU 54 HG3 -0.08 0.01 -0.02 -0.04 2.34 2.21 3k9sA1 GLU 55 H 0.02 0.24 -0.57 -0.55 8.60 7.75 3k9sA1 GLU 55 HA 0.02 0.13 0.59 -0.75 4.29 4.29 3k9sA1 GLU 55 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 3k9sA1 GLU 55 HB3 0.06 0.17 0.03 -0.04 1.99 2.21 3k9sA1 GLU 55 HG2 0.06 0.00 -0.25 -0.04 2.34 2.12 3k9sA1 GLU 55 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 3k9sA1 LEU 56 H 0.09 0.44 -0.06 -0.55 8.37 8.29 3k9sA1 LEU 56 HA 0.15 0.04 0.32 -0.75 4.35 4.11 3k9sA1 LEU 56 HB2 0.21 0.12 0.01 -0.04 1.64 1.93 3k9sA1 LEU 56 HB3 0.15 0.04 0.07 -0.04 1.64 1.86 3k9sA1 LEU 56 HG 0.08 -0.07 -0.25 -0.04 1.64 1.36 3k9sA1 LEU 56 HD13 0.14 0.01 -0.03 -0.04 0.93 1.02 3k9sA1 LEU 56 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 3k9sA1 ILE 57 H 0.02 0.43 -0.43 -0.55 8.25 7.73 3k9sA1 ILE 57 HA 0.01 0.03 0.18 -0.75 4.18 3.64 3k9sA1 ILE 57 HB -0.04 -0.07 0.03 -0.04 1.89 1.77 3k9sA1 ILE 57 HG12 -0.04 0.14 -0.11 -0.04 1.49 1.43 3k9sA1 ILE 57 HG13 -0.05 0.07 -0.40 -0.04 1.21 0.78 3k9sA1 ILE 57 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 3k9sA1 ILE 57 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.58 3k9sA1 THR 58 H 0.02 0.45 -0.63 -0.55 8.28 7.57 3k9sA1 THR 58 HA -0.01 0.23 0.88 -0.75 4.39 4.74 3k9sA1 THR 58 HB 0.00 -0.07 0.18 -0.04 4.32 4.39 3k9sA1 THR 58 HG23 -0.01 0.10 0.05 -0.04 1.22 1.32 3k9sA1 LYS 59 H 0.04 0.52 -0.22 -0.55 8.42 8.21 3k9sA1 LYS 59 HA 0.05 0.13 0.79 -0.75 4.32 4.53 3k9sA1 LYS 59 HB2 0.18 0.08 0.09 -0.04 1.87 2.18 3k9sA1 LYS 59 HB3 0.19 -0.08 0.12 -0.04 1.79 1.98 3k9sA1 LYS 59 HG2 0.07 0.03 -0.26 -0.04 1.46 1.26 3k9sA1 LYS 59 HG3 0.08 0.24 -0.15 -0.04 1.46 1.58 3k9sA1 LYS 59 HD2 0.13 -0.00 -0.13 -0.04 1.69 1.64 3k9sA1 LYS 59 HD3 0.13 -0.04 -0.05 -0.04 1.68 1.68 3k9sA1 LYS 59 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 3k9sA1 LYS 59 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 3k9sA1 LEU 60 H -0.00 0.25 -0.19 -0.55 8.37 7.88 3k9sA1 LEU 60 HA -0.08 0.07 0.32 -0.75 4.35 3.91 3k9sA1 LEU 60 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 3k9sA1 LEU 60 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 3k9sA1 LEU 60 HG -0.01 0.02 0.02 -0.04 1.64 1.63 3k9sA1 LEU 60 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 3k9sA1 LEU 60 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 3k9sA1 ASP 61 H -0.00 0.13 -0.23 -0.55 8.40 7.74 3k9sA1 ASP 61 HA -0.01 0.07 0.43 -0.75 4.63 4.36 3k9sA1 ASP 61 HB2 0.01 0.03 -0.04 -0.04 2.71 2.67 3k9sA1 ASP 61 HB3 0.00 -0.02 0.06 -0.04 2.70 2.71 3k9sA1 GLN 62 H 0.01 0.40 -0.48 -0.55 8.47 7.86 3k9sA1 GLN 62 HA 0.07 0.08 0.62 -0.75 4.36 4.37 3k9sA1 GLN 62 HB2 0.26 0.14 0.03 -0.04 2.15 2.55 3k9sA1 GLN 62 HB3 0.28 -0.06 0.07 -0.04 2.02 2.27 3k9sA1 GLN 62 HG2 0.08 -0.02 -0.05 -0.04 2.40 2.37 3k9sA1 GLN 62 HG3 0.09 -0.06 -0.03 -0.04 2.39 2.35 3k9sA1 GLN 62 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 3k9sA1 GLN 62 HE22 0.06 0.00 0.00 -0.04 7.69 7.71 3k9sA1 LEU 63 H -0.14 0.34 -0.21 -0.55 8.37 7.81 3k9sA1 LEU 63 HA -0.44 0.05 0.40 -0.75 4.35 3.60 3k9sA1 LEU 63 HB2 -0.17 0.06 -0.01 -0.04 1.64 1.48 3k9sA1 LEU 63 HB3 -0.23 -0.06 -0.02 -0.04 1.64 1.28 3k9sA1 LEU 63 HG -0.50 0.06 -0.01 -0.04 1.64 1.15 3k9sA1 LEU 63 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.68 3k9sA1 LEU 63 HD23 -0.82 -0.01 -0.06 -0.04 0.89 -0.04 3k9sA1 PRO 64 HA -0.00 0.10 0.56 -0.51 4.44 4.59 3k9sA1 PRO 64 HB2 -0.02 -0.14 -0.01 -0.04 2.28 2.07 3k9sA1 PRO 64 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 3k9sA1 PRO 64 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 3k9sA1 PRO 64 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 3k9sA1 PRO 64 HD2 -0.15 0.07 0.19 -0.04 3.68 3.74 3k9sA1 PRO 64 HD3 -0.01 0.22 0.18 -0.04 3.65 3.99 3k9sA1 ALA 65 H -0.00 0.18 0.18 -0.55 8.40 8.21 3k9sA1 ALA 65 HA -0.02 0.16 0.24 -0.75 4.34 3.97 3k9sA1 ALA 65 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3k9sA1 ASP 66 H -0.01 0.08 -0.30 -0.55 8.40 7.63 3k9sA1 ASP 66 HA -0.00 0.13 0.52 -0.75 4.63 4.53 3k9sA1 ASP 66 HB2 0.00 0.03 0.13 -0.04 2.71 2.83 3k9sA1 ASP 66 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 3k9sA1 LYS 67 H -0.03 0.48 -0.44 -0.55 8.42 7.88 3k9sA1 LYS 67 HA -0.01 0.15 0.89 -0.75 4.32 4.59 3k9sA1 LYS 67 HB2 -0.08 0.12 0.01 -0.04 1.87 1.88 3k9sA1 LYS 67 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.73 3k9sA1 LYS 67 HG2 -0.02 -0.14 -0.25 -0.04 1.46 1.01 3k9sA1 LYS 67 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.39 3k9sA1 LYS 67 HD2 -0.02 0.06 0.03 -0.04 1.69 1.72 3k9sA1 LYS 67 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3k9sA1 LYS 67 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.84 3k9sA1 LYS 67 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3k9sA1 LYS 68 H -0.03 0.33 -0.13 -0.55 8.42 8.04 3k9sA1 LYS 68 HA -0.05 0.10 0.36 -0.75 4.32 3.97 3k9sA1 LYS 68 HB2 -0.02 0.21 0.18 -0.04 1.87 2.20 3k9sA1 LYS 68 HB3 -0.01 -0.04 -0.06 -0.04 1.79 1.65 3k9sA1 LYS 68 HG2 -0.04 0.19 -0.01 -0.04 1.46 1.56 3k9sA1 LYS 68 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 3k9sA1 LYS 68 HD2 -0.01 -0.09 -0.12 -0.04 1.69 1.43 3k9sA1 LYS 68 HD3 -0.02 -0.01 -0.27 -0.04 1.68 1.35 3k9sA1 LYS 68 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3k9sA1 LYS 68 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 3k9sA1 THR 69 H 0.00 0.20 -0.18 -0.55 8.28 7.75 3k9sA1 THR 69 HA 0.02 0.10 0.34 -0.75 4.39 4.10 3k9sA1 THR 69 HB 0.02 0.02 0.04 -0.04 4.32 4.36 3k9sA1 THR 69 HG23 0.04 0.00 -0.09 -0.04 1.22 1.14 3k9sA1 VAL 70 H 0.02 0.17 -0.21 -0.55 8.24 7.68 3k9sA1 VAL 70 HA 0.06 0.05 0.31 -0.75 4.13 3.78 3k9sA1 VAL 70 HB 0.03 0.01 0.09 -0.04 2.12 2.21 3k9sA1 VAL 70 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 3k9sA1 VAL 70 HG23 0.05 0.00 -0.00 -0.04 0.95 0.96 3k9sA1 LEU 71 H 0.01 0.45 -0.29 -0.55 8.37 8.00 3k9sA1 LEU 71 HA 0.06 -0.01 0.62 -0.75 4.35 4.27 3k9sA1 LEU 71 HB2 -0.03 0.19 0.06 -0.04 1.64 1.83 3k9sA1 LEU 71 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 3k9sA1 LEU 71 HG 0.01 -0.05 -0.08 -0.04 1.64 1.47 3k9sA1 LEU 71 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.75 3k9sA1 LEU 71 HD23 0.07 0.01 -0.00 -0.04 0.89 0.92 3k9sA1 ARG 72 H 0.01 0.64 -0.01 -0.55 8.46 8.54 3k9sA1 ARG 72 HA 0.01 0.02 0.48 -0.75 4.34 4.10 3k9sA1 ARG 72 HB2 0.01 0.07 0.14 -0.04 1.90 2.07 3k9sA1 ARG 72 HB3 0.03 0.06 0.20 -0.04 1.80 2.05 3k9sA1 ARG 72 HG2 0.05 -0.05 -0.29 -0.04 1.67 1.33 3k9sA1 ARG 72 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 3k9sA1 ARG 72 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 3k9sA1 ARG 72 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.17 3k9sA1 ASN 73 H 0.06 0.60 -0.25 -0.55 8.53 8.39 3k9sA1 ASN 73 HA 0.09 -0.02 0.31 -0.75 4.76 4.39 3k9sA1 ASN 73 HB2 0.10 0.12 0.14 -0.04 2.88 3.20 3k9sA1 ASN 73 HB3 0.16 -0.06 -0.01 -0.04 2.79 2.83 3k9sA1 ASN 73 HD21 0.09 -0.04 -0.03 -0.04 7.03 7.01 3k9sA1 ASN 73 HD22 0.11 -0.01 -0.04 -0.04 7.74 7.75 3k9sA1 ASN 74 H 0.08 0.50 -0.04 -0.55 8.53 8.52 3k9sA1 ASN 74 HA 0.07 0.07 0.65 -0.75 4.76 4.81 3k9sA1 ASN 74 HB2 0.12 0.12 0.10 -0.04 2.88 3.18 3k9sA1 ASN 74 HB3 0.19 0.14 0.11 -0.04 2.79 3.20 3k9sA1 ASN 74 HD21 0.13 -0.07 -0.00 -0.04 7.03 7.05 3k9sA1 ASN 74 HD22 0.10 0.35 0.11 -0.04 7.74 8.26 3k9sA1 ALA 75 H 0.10 0.46 0.13 -0.55 8.40 8.54 3k9sA1 ALA 75 HA 0.20 0.04 0.62 -0.75 4.34 4.44 3k9sA1 ALA 75 HB3 0.15 0.05 0.06 -0.04 1.41 1.63 3k9sA1 GLY 76 H 0.01 0.44 -0.27 -0.55 8.43 8.06 3k9sA1 GLY 76 HA2 -0.08 -0.06 0.44 -0.51 4.01 3.79 3k9sA1 GLY 76 HA3 -0.05 0.34 0.32 -0.51 4.01 4.11 3k9sA1 GLY 77 H -0.18 0.38 -0.28 -0.55 8.43 7.80 3k9sA1 GLY 77 HA2 -0.33 -0.01 0.31 -0.51 4.01 3.47 3k9sA1 GLY 77 HA3 -1.12 0.04 0.32 -0.51 4.01 2.75 3k9sA1 HIS 78 H 0.06 0.45 -0.34 -0.55 8.41 8.04 3k9sA1 HIS 78 HA 0.13 -0.00 0.38 -0.75 4.63 4.38 3k9sA1 HIS 78 HB2 0.15 0.03 -0.01 -0.04 3.26 3.39 3k9sA1 HIS 78 HB3 -0.06 0.06 0.16 -0.04 3.20 3.32 3k9sA1 HIS 78 HD2 -1.17 -0.00 0.01 -0.04 6.97 5.76 3k9sA1 HIS 78 HE1 0.12 0.11 0.10 -0.04 7.75 8.04 3k9sA1 ALA 79 H -0.10 0.68 -0.14 -0.55 8.40 8.30 3k9sA1 ALA 79 HA -0.25 -0.05 0.37 -0.75 4.34 3.66 3k9sA1 ALA 79 HB3 -0.16 0.02 0.00 -0.04 1.41 1.23 3k9sA1 ASN 80 H -0.24 0.75 -0.11 -0.55 8.53 8.37 3k9sA1 ASN 80 HA -0.38 -0.01 0.24 -0.75 4.76 3.85 3k9sA1 ASN 80 HB2 -0.55 0.05 0.07 -0.04 2.88 2.41 3k9sA1 ASN 80 HB3 -2.12 -0.09 -0.08 -0.04 2.79 0.46 3k9sA1 ASN 80 HD21 -0.21 0.21 -0.50 -0.04 7.03 6.49 3k9sA1 ASN 80 HD22 -0.45 -0.13 -0.18 -0.04 7.74 6.93 3k9sA1 HIS 81 H -0.13 0.59 -0.15 -0.55 8.41 8.18 3k9sA1 HIS 81 HA -0.37 -0.02 0.43 -0.75 4.63 3.91 3k9sA1 HIS 81 HB2 -0.80 0.15 0.14 -0.04 3.26 2.70 3k9sA1 HIS 81 HB3 -0.47 -0.05 0.04 -0.04 3.20 2.67 3k9sA1 HIS 81 HD2 -0.61 -0.02 -0.03 -0.04 6.97 6.27 3k9sA1 HIS 81 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 3k9sA1 SER 82 H -0.07 0.53 -0.15 -0.55 8.46 8.23 3k9sA1 SER 82 HA 0.41 0.01 0.49 -0.75 4.49 4.64 3k9sA1 SER 82 HB2 -0.08 0.13 0.18 -0.04 3.95 4.14 3k9sA1 SER 82 HB3 0.07 -0.07 0.05 -0.04 3.93 3.93 3k9sA1 LEU 83 H -0.09 0.51 -0.21 -0.55 8.37 8.03 3k9sA1 LEU 83 HA 0.04 0.02 0.43 -0.75 4.35 4.08 3k9sA1 LEU 83 HB2 -0.04 0.03 0.06 -0.04 1.64 1.64 3k9sA1 LEU 83 HB3 -0.04 0.12 0.09 -0.04 1.64 1.77 3k9sA1 LEU 83 HG 0.04 -0.01 -0.06 -0.04 1.64 1.57 3k9sA1 LEU 83 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.74 3k9sA1 LEU 83 HD23 0.16 -0.01 -0.34 -0.04 0.89 0.65 3k9sA1 PHE 84 H -0.07 0.57 -0.06 -0.55 8.34 8.23 3k9sA1 PHE 84 HA -0.02 0.00 0.33 -0.75 4.62 4.18 3k9sA1 PHE 84 HB2 -0.13 0.09 0.10 -0.04 3.15 3.18 3k9sA1 PHE 84 HB3 -0.84 0.08 0.17 -0.04 3.06 2.44 3k9sA1 PHE 84 HD2 -0.54 0.08 0.00 -0.04 7.28 6.79 3k9sA1 PHE 84 HE2 -0.03 0.02 0.08 -0.04 7.38 7.41 3k9sA1 PHE 84 HZ 0.03 0.04 0.04 -0.04 7.32 7.39 3k9sA1 TRP 85 H -0.35 0.68 -0.10 -0.55 7.97 7.64 3k9sA1 TRP 85 HA 0.07 -0.02 0.37 -0.75 4.62 4.28 3k9sA1 TRP 85 HB2 0.08 0.09 0.09 -0.04 3.23 3.45 3k9sA1 TRP 85 HB3 -0.02 -0.09 0.09 -0.04 3.23 3.16 3k9sA1 TRP 85 HD1 0.34 0.01 -0.04 -0.04 7.22 7.49 3k9sA1 TRP 85 HE1 1.11 -0.07 -0.11 -0.04 10.20 11.09 3k9sA1 TRP 85 HE3 0.17 0.03 -0.03 -0.04 7.59 7.71 3k9sA1 TRP 85 HZ2 0.23 -0.01 -0.12 -0.04 7.44 7.50 3k9sA1 TRP 85 HZ3 0.33 -0.04 -0.04 -0.04 7.13 7.34 3k9sA1 TRP 85 HH2 -0.16 -0.10 -0.13 -0.04 7.19 6.76 3k9sA1 LYS 86 H 0.20 0.38 -0.19 -0.55 8.42 8.26 3k9sA1 LYS 86 HA 0.15 0.05 0.55 -0.75 4.32 4.32 3k9sA1 LYS 86 HB2 0.10 0.12 0.14 -0.04 1.87 2.19 3k9sA1 LYS 86 HB3 0.09 -0.10 0.11 -0.04 1.79 1.86 3k9sA1 LYS 86 HG2 0.09 -0.05 0.07 -0.04 1.46 1.53 3k9sA1 LYS 86 HG3 0.16 0.02 0.07 -0.04 1.46 1.68 3k9sA1 LYS 86 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 3k9sA1 LYS 86 HD3 0.10 0.07 0.01 -0.04 1.68 1.81 3k9sA1 LYS 86 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 3k9sA1 LYS 86 HE3 0.07 -0.03 0.03 -0.04 2.99 3.01 3k9sA1 GLY 87 H 0.08 0.38 -0.45 -0.55 8.43 7.89 3k9sA1 GLY 87 HA2 0.03 -0.01 0.66 -0.51 4.01 4.18 3k9sA1 GLY 87 HA3 0.05 -0.02 0.37 -0.51 4.01 3.91 3k9sA1 LEU 88 H 0.10 0.41 -0.34 -0.55 8.37 8.00 3k9sA1 LEU 88 HA -0.14 0.22 1.05 -0.75 4.35 4.72 3k9sA1 LEU 88 HB2 0.10 0.04 0.13 -0.04 1.64 1.87 3k9sA1 LEU 88 HB3 -0.13 -0.06 0.04 -0.04 1.64 1.46 3k9sA1 LEU 88 HG -0.30 0.18 -0.19 -0.04 1.64 1.28 3k9sA1 LEU 88 HD13 -0.30 -0.05 -0.06 -0.04 0.93 0.48 3k9sA1 LEU 88 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3k9sA1 LYS 89 H -0.18 0.75 0.09 -0.55 8.42 8.52 3k9sA1 LYS 89 HA -0.14 0.02 0.41 -0.75 4.32 3.86 3k9sA1 LYS 89 HB2 0.02 0.18 -0.09 -0.04 1.87 1.93 3k9sA1 LYS 89 HB3 -0.03 -0.20 -0.05 -0.04 1.79 1.47 3k9sA1 LYS 89 HG2 -0.01 0.23 -0.02 -0.04 1.46 1.62 3k9sA1 LYS 89 HG3 0.02 -0.01 0.14 -0.04 1.46 1.57 3k9sA1 LYS 89 HD2 0.04 -0.00 0.03 -0.04 1.69 1.71 3k9sA1 LYS 89 HD3 0.06 0.05 0.03 -0.04 1.68 1.79 3k9sA1 LYS 89 HE2 0.03 -0.14 -0.05 -0.04 2.99 2.80 3k9sA1 LYS 89 HE3 0.03 0.04 -0.08 -0.04 2.99 2.93 3k9sA1 LYS 90 H -0.11 0.12 0.16 -0.55 8.42 8.04 3k9sA1 LYS 90 HA -0.09 0.26 0.82 -0.75 4.32 4.56 3k9sA1 LYS 90 HB2 -0.05 -0.01 0.20 -0.04 1.87 1.97 3k9sA1 LYS 90 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 3k9sA1 LYS 90 HG2 0.02 0.08 0.14 -0.04 1.46 1.66 3k9sA1 LYS 90 HG3 -0.06 -0.06 0.10 -0.04 1.46 1.40 3k9sA1 LYS 90 HD2 0.03 0.10 -0.00 -0.04 1.69 1.78 3k9sA1 LYS 90 HD3 -0.02 0.01 0.13 -0.04 1.68 1.77 3k9sA1 LYS 90 HE2 0.03 -0.09 0.06 -0.04 2.99 2.95 3k9sA1 LYS 90 HE3 0.13 -0.03 0.06 -0.04 2.99 3.11 3k9sA1 GLY 91 H -0.02 0.23 0.22 -0.55 8.43 8.32 3k9sA1 GLY 91 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 3k9sA1 GLY 91 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 3k9sA1 THR 92 H 0.02 0.19 -0.17 -0.55 8.28 7.77 3k9sA1 THR 92 HA 0.06 0.19 0.78 -0.75 4.39 4.66 3k9sA1 THR 92 HB 0.15 -0.12 0.06 -0.04 4.32 4.37 3k9sA1 THR 92 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3k9sA1 THR 93 H 0.09 0.16 0.12 -0.55 8.28 8.10 3k9sA1 THR 93 HA 0.04 0.20 0.92 -0.75 4.39 4.80 3k9sA1 THR 93 HB -0.01 -0.05 0.03 -0.04 4.32 4.24 3k9sA1 THR 93 HG23 -0.06 0.05 -0.09 -0.04 1.22 1.07 3k9sA1 LEU 94 H -0.31 0.19 0.09 -0.55 8.37 7.80 3k9sA1 LEU 94 HA -0.47 0.02 0.52 -0.75 4.35 3.67 3k9sA1 LEU 94 HB2 -2.17 0.05 0.08 -0.04 1.64 -0.43 3k9sA1 LEU 94 HB3 -0.71 0.01 0.15 -0.04 1.64 1.05 3k9sA1 LEU 94 HG -0.57 -0.04 -0.18 -0.04 1.64 0.81 3k9sA1 LEU 94 HD13 -0.90 -0.00 -0.10 -0.04 0.93 -0.11 3k9sA1 LEU 94 HD23 -0.91 0.01 -0.03 -0.04 0.89 -0.09 3k9sA1 GLN 95 H -0.20 0.26 0.27 -0.55 8.47 8.26 3k9sA1 GLN 95 HA -0.14 0.11 0.58 -0.75 4.36 4.16 3k9sA1 GLN 95 HB2 -0.06 -0.07 0.11 -0.04 2.15 2.09 3k9sA1 GLN 95 HB3 -0.08 0.14 -0.38 -0.04 2.02 1.66 3k9sA1 GLN 95 HG2 -0.03 0.05 -0.03 -0.04 2.40 2.35 3k9sA1 GLN 95 HG3 -0.03 -0.07 -0.20 -0.04 2.39 2.05 3k9sA1 GLN 95 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3k9sA1 GLN 95 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 3k9sA1 GLY 96 H -0.07 0.18 0.14 -0.55 8.43 8.14 3k9sA1 GLY 96 HA2 -0.03 0.12 0.34 -0.51 4.01 3.92 3k9sA1 GLY 96 HA3 -0.02 0.07 0.32 -0.51 4.01 3.86 3k9sA1 ASP 97 H 0.02 0.21 0.19 -0.55 8.40 8.27 3k9sA1 ASP 97 HA 0.01 0.09 0.40 -0.75 4.63 4.38 3k9sA1 ASP 97 HB2 0.19 0.01 0.14 -0.04 2.71 3.01 3k9sA1 ASP 97 HB3 0.32 0.10 -0.01 -0.04 2.70 3.07 3k9sA1 LEU 98 H -0.11 0.15 -0.01 -0.55 8.37 7.86 3k9sA1 LEU 98 HA -1.04 0.12 0.37 -0.75 4.35 3.04 3k9sA1 LEU 98 HB2 -0.17 0.04 0.10 -0.04 1.64 1.57 3k9sA1 LEU 98 HB3 -0.19 0.04 0.07 -0.04 1.64 1.53 3k9sA1 LEU 98 HG -0.30 -0.04 -0.21 -0.04 1.64 1.05 3k9sA1 LEU 98 HD13 -0.48 0.01 -0.02 -0.04 0.93 0.39 3k9sA1 LEU 98 HD23 0.21 0.03 -0.22 -0.04 0.89 0.87 3k9sA1 LYS 99 H -0.22 0.32 -0.53 -0.55 8.42 7.44 3k9sA1 LYS 99 HA -0.35 0.03 0.21 -0.75 4.32 3.46 3k9sA1 LYS 99 HB2 -0.30 -0.04 -0.27 -0.04 1.87 1.22 3k9sA1 LYS 99 HB3 -0.18 0.06 -0.25 -0.04 1.79 1.38 3k9sA1 LYS 99 HG2 -0.15 0.03 -0.28 -0.04 1.46 1.02 3k9sA1 LYS 99 HG3 -0.23 -0.08 -0.08 -0.04 1.46 1.03 3k9sA1 LYS 99 HD2 -0.27 0.05 -0.21 -0.04 1.69 1.22 3k9sA1 LYS 99 HD3 -0.17 0.00 -0.10 -0.04 1.68 1.37 3k9sA1 LYS 99 HE2 -0.13 -0.01 -0.06 -0.04 2.99 2.74 3k9sA1 LYS 99 HE3 -0.18 -0.07 -0.03 -0.04 2.99 2.67 3k9sA1 ALA 100 H -0.14 0.50 -0.20 -0.55 8.40 8.02 3k9sA1 ALA 100 HA -0.08 -0.00 0.30 -0.75 4.34 3.81 3k9sA1 ALA 100 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 3k9sA1 ALA 101 H -0.21 0.48 -0.35 -0.55 8.40 7.77 3k9sA1 ALA 101 HA -0.03 0.06 0.44 -0.75 4.34 4.05 3k9sA1 ALA 101 HB3 -0.22 0.02 0.06 -0.04 1.41 1.23 3k9sA1 ILE 102 H -0.22 0.54 -0.12 -0.55 8.25 7.90 3k9sA1 ILE 102 HA 0.09 0.04 0.44 -0.75 4.18 4.00 3k9sA1 ILE 102 HB -0.29 0.09 0.14 -0.04 1.89 1.79 3k9sA1 ILE 102 HG12 -0.58 -0.02 -0.02 -0.04 1.49 0.82 3k9sA1 ILE 102 HG13 -0.34 0.11 0.02 -0.04 1.21 0.95 3k9sA1 ILE 102 HG23 -0.32 -0.03 -0.18 -0.04 0.93 0.37 3k9sA1 ILE 102 HD13 -0.62 -0.03 -0.09 -0.04 0.88 0.10 3k9sA1 GLU 103 H -0.09 0.61 -0.16 -0.55 8.60 8.42 3k9sA1 GLU 103 HA 0.02 -0.13 0.03 -0.75 4.29 3.45 3k9sA1 GLU 103 HB2 -0.05 0.13 0.02 -0.04 2.09 2.15 3k9sA1 GLU 103 HB3 -0.03 0.07 -0.11 -0.04 1.99 1.88 3k9sA1 GLU 103 HG2 -0.07 -0.24 -0.06 -0.04 2.34 1.94 3k9sA1 GLU 103 HG3 -0.11 0.22 -0.01 -0.04 2.34 2.40 3k9sA1 ARG 104 H -0.02 0.48 -0.28 -0.55 8.46 8.09 3k9sA1 ARG 104 HA -0.01 0.03 0.48 -0.75 4.34 4.08 3k9sA1 ARG 104 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 3k9sA1 ARG 104 HB3 -0.02 0.10 0.21 -0.04 1.80 2.05 3k9sA1 ARG 104 HG2 -0.02 0.04 -0.26 -0.04 1.67 1.39 3k9sA1 ARG 104 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.58 3k9sA1 ARG 104 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3k9sA1 ARG 104 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3k9sA1 ASP 105 H -0.02 0.48 -0.14 -0.55 8.40 8.17 3k9sA1 ASP 105 HA -0.14 0.14 0.63 -0.75 4.63 4.50 3k9sA1 ASP 105 HB2 -0.19 0.02 0.17 -0.04 2.71 2.68 3k9sA1 ASP 105 HB3 -0.50 0.10 0.13 -0.04 2.70 2.39 3k9sA1 PHE 106 H 0.15 0.43 -0.06 -0.55 8.34 8.30 3k9sA1 PHE 106 HA 0.07 0.24 0.94 -0.75 4.62 5.11 3k9sA1 PHE 106 HB2 0.09 0.07 0.04 -0.04 3.15 3.31 3k9sA1 PHE 106 HB3 0.14 -0.12 -0.01 -0.04 3.06 3.02 3k9sA1 PHE 106 HD2 0.06 0.09 0.03 -0.04 7.28 7.42 3k9sA1 PHE 106 HE2 0.09 -0.05 -0.09 -0.04 7.38 7.29 3k9sA1 PHE 106 HZ 0.24 -0.08 -0.36 -0.04 7.32 7.08 3k9sA1 GLY 107 H 0.08 0.28 -0.22 -0.55 8.43 8.03 3k9sA1 GLY 107 HA2 0.03 0.09 0.38 -0.51 4.01 4.00 3k9sA1 GLY 107 HA3 0.05 0.06 0.57 -0.51 4.01 4.18 3k9sA1 SER 108 H 0.12 0.27 -0.49 -0.55 8.46 7.82 3k9sA1 SER 108 HA -0.01 0.15 0.68 -0.75 4.49 4.56 3k9sA1 SER 108 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 3k9sA1 SER 108 HB3 0.01 0.23 -0.33 -0.04 3.93 3.79 3k9sA1 VAL 109 H -0.06 0.23 0.14 -0.55 8.24 7.99 3k9sA1 VAL 109 HA -0.04 0.13 0.43 -0.75 4.13 3.89 3k9sA1 VAL 109 HB -0.14 0.01 0.12 -0.04 2.12 2.07 3k9sA1 VAL 109 HG13 -0.24 0.02 -0.06 -0.04 0.97 0.65 3k9sA1 VAL 109 HG23 -0.20 0.02 0.00 -0.04 0.95 0.73 3k9sA1 ASP 110 H -0.07 0.09 -0.11 -0.55 8.40 7.77 3k9sA1 ASP 110 HA -0.17 0.13 0.39 -0.75 4.63 4.22 3k9sA1 ASP 110 HB2 -0.05 0.00 0.03 -0.04 2.71 2.65 3k9sA1 ASP 110 HB3 -0.07 0.07 -0.01 -0.04 2.70 2.66 3k9sA1 ASN 111 H 0.01 0.07 -0.36 -0.55 8.53 7.71 3k9sA1 ASN 111 HA 0.03 0.09 0.50 -0.75 4.76 4.62 3k9sA1 ASN 111 HB2 0.14 0.09 0.05 -0.04 2.88 3.12 3k9sA1 ASN 111 HB3 0.13 0.07 0.05 -0.04 2.79 3.01 3k9sA1 ASN 111 HD21 0.04 -0.05 -0.00 -0.04 7.03 6.98 3k9sA1 ASN 111 HD22 0.08 0.40 0.17 -0.04 7.74 8.36 3k9sA1 PHE 112 H 0.10 0.34 -0.22 -0.55 8.34 8.01 3k9sA1 PHE 112 HA -0.52 0.08 0.47 -0.75 4.62 3.90 3k9sA1 PHE 112 HB2 -0.64 0.05 0.06 -0.04 3.15 2.58 3k9sA1 PHE 112 HB3 -0.28 0.07 0.15 -0.04 3.06 2.96 3k9sA1 PHE 112 HD2 -0.85 0.02 -0.03 -0.04 7.28 6.38 3k9sA1 PHE 112 HE2 0.20 0.02 -0.10 -0.04 7.38 7.46 3k9sA1 PHE 112 HZ 0.18 0.01 -0.11 -0.04 7.32 7.35 3k9sA1 LYS 113 H -0.29 0.51 -0.15 -0.55 8.42 7.94 3k9sA1 LYS 113 HA -0.56 0.02 0.34 -0.75 4.32 3.37 3k9sA1 LYS 113 HB2 -0.39 0.05 0.13 -0.04 1.87 1.62 3k9sA1 LYS 113 HB3 -0.54 -0.00 -0.01 -0.04 1.79 1.19 3k9sA1 LYS 113 HG2 -2.45 -0.01 0.01 -0.04 1.46 -1.03 3k9sA1 LYS 113 HG3 -0.70 0.07 0.07 -0.04 1.46 0.86 3k9sA1 LYS 113 HD2 -0.72 -0.03 -0.03 -0.04 1.69 0.86 3k9sA1 LYS 113 HD3 -0.50 -0.06 -0.09 -0.04 1.68 0.99 3k9sA1 LYS 113 HE2 -0.83 0.01 -0.02 -0.04 2.99 2.11 3k9sA1 LYS 113 HE3 -1.98 0.02 0.00 -0.04 2.99 1.00 3k9sA1 ALA 114 H -0.09 0.49 -0.24 -0.55 8.40 8.01 3k9sA1 ALA 114 HA 0.04 0.00 0.50 -0.75 4.34 4.13 3k9sA1 ALA 114 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 3k9sA1 GLU 115 H -0.00 0.54 -0.21 -0.55 8.60 8.37 3k9sA1 GLU 115 HA 0.08 0.02 0.43 -0.75 4.29 4.06 3k9sA1 GLU 115 HB2 0.16 0.16 0.17 -0.04 2.09 2.54 3k9sA1 GLU 115 HB3 0.17 0.01 0.09 -0.04 1.99 2.21 3k9sA1 GLU 115 HG2 0.15 -0.04 0.08 -0.04 2.34 2.49 3k9sA1 GLU 115 HG3 0.15 -0.02 0.05 -0.04 2.34 2.49 3k9sA1 PHE 116 H 0.00 0.66 -0.06 -0.55 8.34 8.39 3k9sA1 PHE 116 HA 0.03 0.03 0.48 -0.75 4.62 4.40 3k9sA1 PHE 116 HB2 -0.30 0.02 0.02 -0.04 3.15 2.86 3k9sA1 PHE 116 HB3 0.04 0.07 0.06 -0.04 3.06 3.18 3k9sA1 PHE 116 HD2 0.05 0.04 -0.26 -0.04 7.28 7.07 3k9sA1 PHE 116 HE2 -0.12 -0.03 -0.32 -0.04 7.38 6.87 3k9sA1 PHE 116 HZ -0.23 -0.00 -0.20 -0.04 7.32 6.85 3k9sA1 GLU 117 H 0.23 0.64 -0.14 -0.55 8.60 8.78 3k9sA1 GLU 117 HA 0.06 -0.00 0.39 -0.75 4.29 3.99 3k9sA1 GLU 117 HB2 0.11 0.11 0.15 -0.04 2.09 2.42 3k9sA1 GLU 117 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 3k9sA1 GLU 117 HG2 0.24 -0.06 -0.06 -0.04 2.34 2.42 3k9sA1 GLU 117 HG3 0.51 0.10 0.05 -0.04 2.34 2.96 3k9sA1 LYS 118 H 0.04 0.54 -0.21 -0.55 8.42 8.23 3k9sA1 LYS 118 HA -0.01 0.02 0.48 -0.75 4.32 4.05 3k9sA1 LYS 118 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 3k9sA1 LYS 118 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 3k9sA1 LYS 118 HG2 0.01 0.02 -0.30 -0.04 1.46 1.15 3k9sA1 LYS 118 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 3k9sA1 LYS 118 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 3k9sA1 LYS 118 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 3k9sA1 LYS 118 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 3k9sA1 LYS 118 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 3k9sA1 ALA 119 H -0.04 0.52 -0.14 -0.55 8.40 8.19 3k9sA1 ALA 119 HA -0.04 0.01 0.37 -0.75 4.34 3.93 3k9sA1 ALA 119 HB3 -0.09 0.01 -0.02 -0.04 1.41 1.27 3k9sA1 ALA 120 H -0.26 0.61 -0.26 -0.55 8.40 7.94 3k9sA1 ALA 120 HA -0.28 -0.01 0.24 -0.75 4.34 3.53 3k9sA1 ALA 120 HB3 -0.36 -0.01 0.02 -0.04 1.41 1.03 3k9sA1 ALA 121 H -0.10 0.44 -0.29 -0.55 8.40 7.90 3k9sA1 ALA 121 HA -0.10 -0.01 0.36 -0.75 4.34 3.83 3k9sA1 ALA 121 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.39 3k9sA1 SER 122 H -0.04 0.55 -0.18 -0.55 8.46 8.24 3k9sA1 SER 122 HA 0.02 0.07 0.42 -0.75 4.49 4.25 3k9sA1 SER 122 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 3k9sA1 SER 122 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 3k9sA1 ARG 123 H -0.05 0.31 -0.51 -0.55 8.46 7.66 3k9sA1 ARG 123 HA 0.02 -0.06 0.46 -0.75 4.34 4.00 3k9sA1 ARG 123 HB2 -0.05 -0.01 -0.04 -0.04 1.90 1.76 3k9sA1 ARG 123 HB3 -0.10 0.15 0.00 -0.04 1.80 1.81 3k9sA1 ARG 123 HG2 -0.06 -0.12 -0.23 -0.04 1.67 1.21 3k9sA1 ARG 123 HG3 -0.11 0.03 -0.50 -0.04 1.67 1.06 3k9sA1 ARG 123 HD2 -0.03 0.05 -0.31 -0.04 3.22 2.89 3k9sA1 ARG 123 HD3 -0.01 0.06 -0.35 -0.04 3.22 2.88 3k9sA1 PHE 124 H 0.14 0.10 0.16 -0.55 8.34 8.18 3k9sA1 PHE 124 HA -0.06 0.09 0.53 -0.75 4.62 4.42 3k9sA1 PHE 124 HB2 -0.04 0.11 0.09 -0.04 3.15 3.27 3k9sA1 PHE 124 HB3 -0.04 -0.05 0.15 -0.04 3.06 3.07 3k9sA1 PHE 124 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.16 3k9sA1 PHE 124 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 3k9sA1 PHE 124 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 3k9sA1 GLY 125 H -0.65 0.12 0.18 -0.55 8.43 7.53 3k9sA1 GLY 125 HA2 -0.44 -0.06 0.35 -0.51 4.01 3.36 3k9sA1 GLY 125 HA3 -0.29 0.08 0.78 -0.51 4.01 4.07 3k9sA1 SER 126 H -0.43 0.07 0.19 -0.55 8.46 7.74 3k9sA1 SER 126 HA -0.69 0.13 0.56 -0.75 4.49 3.74 3k9sA1 SER 126 HB2 -1.10 -0.02 0.17 -0.04 3.95 2.96 3k9sA1 SER 126 HB3 -3.13 0.01 0.12 -0.04 3.93 0.89 3k9sA1 GLY 127 H -0.35 0.11 0.09 -0.55 8.43 7.74 3k9sA1 GLY 127 HA2 0.28 0.12 0.25 -0.51 4.01 4.15 3k9sA1 GLY 127 HA3 0.01 0.31 0.57 -0.51 4.01 4.38 3k9sA1 TRP 128 H 0.22 0.52 0.27 -0.55 7.97 8.44 3k9sA1 TRP 128 HA -0.39 0.12 1.05 -0.75 4.62 4.64 3k9sA1 TRP 128 HB2 -0.09 0.03 -0.07 -0.04 3.23 3.05 3k9sA1 TRP 128 HB3 -1.61 0.02 -0.17 -0.04 3.23 1.44 3k9sA1 TRP 128 HD1 0.16 0.16 -0.33 -0.04 7.22 7.18 3k9sA1 TRP 128 HE1 -0.17 -0.02 -0.08 -0.04 10.20 9.88 3k9sA1 TRP 128 HE3 -1.20 0.02 -0.39 -0.04 7.59 5.98 3k9sA1 TRP 128 HZ2 -1.44 -0.02 -0.12 -0.04 7.44 5.82 3k9sA1 TRP 128 HZ3 -0.81 0.07 -0.24 -0.04 7.13 6.10 3k9sA1 TRP 128 HH2 -1.32 0.01 -0.18 -0.04 7.19 5.66 3k9sA1 ALA 129 H -0.47 0.58 0.33 -0.55 8.40 8.29 3k9sA1 ALA 129 HA -0.22 0.25 1.03 -0.75 4.34 4.64 3k9sA1 ALA 129 HB3 -0.69 0.00 0.02 -0.04 1.41 0.71 3k9sA1 TRP 130 H 0.18 0.81 0.37 -0.55 7.97 8.79 3k9sA1 TRP 130 HA 0.28 0.22 1.20 -0.75 4.62 5.56 3k9sA1 TRP 130 HB2 0.11 -0.04 -0.10 -0.04 3.23 3.15 3k9sA1 TRP 130 HB3 0.11 0.04 -0.13 -0.04 3.23 3.21 3k9sA1 TRP 130 HD1 0.06 0.05 -0.39 -0.04 7.22 6.90 3k9sA1 TRP 130 HE1 0.06 0.06 -0.20 -0.04 10.20 10.08 3k9sA1 TRP 130 HE3 0.00 0.12 -0.16 -0.04 7.59 7.51 3k9sA1 TRP 130 HZ2 -0.65 0.18 -0.13 -0.04 7.44 6.80 3k9sA1 TRP 130 HZ3 -0.26 0.02 -0.18 -0.04 7.13 6.66 3k9sA1 TRP 130 HH2 -0.96 -0.02 -0.11 -0.04 7.19 6.06 3k9sA1 LEU 131 H 0.54 0.53 0.29 -0.55 8.37 9.18 3k9sA1 LEU 131 HA 0.50 0.29 0.89 -0.75 4.35 5.27 3k9sA1 LEU 131 HB2 0.54 0.00 0.06 -0.04 1.64 2.21 3k9sA1 LEU 131 HB3 0.35 -0.12 0.21 -0.04 1.64 2.04 3k9sA1 LEU 131 HG 0.25 0.00 -0.21 -0.04 1.64 1.64 3k9sA1 LEU 131 HD13 0.34 0.06 -0.02 -0.04 0.93 1.26 3k9sA1 LEU 131 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.87 3k9sA1 VAL 132 H 0.30 0.71 0.28 -0.55 8.24 8.97 3k9sA1 VAL 132 HA 0.11 0.19 0.87 -0.75 4.13 4.55 3k9sA1 VAL 132 HB 0.07 -0.02 -0.28 -0.04 2.12 1.84 3k9sA1 VAL 132 HG13 0.02 -0.02 -0.45 -0.04 0.97 0.47 3k9sA1 VAL 132 HG23 0.15 0.03 -0.16 -0.04 0.95 0.93 3k9sA1 LEU 133 H 0.15 0.63 0.22 -0.55 8.37 8.83 3k9sA1 LEU 133 HA 0.17 0.31 0.89 -0.75 4.35 4.96 3k9sA1 LEU 133 HB2 0.28 -0.02 -0.11 -0.04 1.64 1.75 3k9sA1 LEU 133 HB3 0.29 0.06 0.11 -0.04 1.64 2.06 3k9sA1 LEU 133 HG 0.10 -0.10 -0.29 -0.04 1.64 1.32 3k9sA1 LEU 133 HD13 0.18 0.02 -0.33 -0.04 0.93 0.76 3k9sA1 LEU 133 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 3k9sA1 LYS 134 H 0.09 0.74 0.17 -0.55 8.42 8.87 3k9sA1 LYS 134 HA 0.05 0.04 0.70 -0.75 4.32 4.36 3k9sA1 LYS 134 HB2 0.06 0.00 -0.24 -0.04 1.87 1.64 3k9sA1 LYS 134 HB3 0.05 0.08 -0.04 -0.04 1.79 1.84 3k9sA1 LYS 134 HG2 0.02 0.02 -0.24 -0.04 1.46 1.23 3k9sA1 LYS 134 HG3 0.02 -0.03 0.00 -0.04 1.46 1.41 3k9sA1 LYS 134 HD2 0.02 -0.03 -0.31 -0.04 1.69 1.33 3k9sA1 LYS 134 HD3 0.03 0.04 -0.15 -0.04 1.68 1.56 3k9sA1 LYS 134 HE2 0.01 0.00 -0.10 -0.04 2.99 2.87 3k9sA1 LYS 134 HE3 0.01 0.01 -0.09 -0.04 2.99 2.89 3k9sA1 GLY 135 H 0.02 0.17 0.13 -0.55 8.43 8.20 3k9sA1 GLY 135 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 3k9sA1 GLY 135 HA3 0.01 0.12 0.48 -0.51 4.01 4.11 3k9sA1 ASP 136 H 0.01 0.07 -0.08 -0.55 8.40 7.85 3k9sA1 ASP 136 HA 0.01 0.02 0.25 -0.75 4.63 4.16 3k9sA1 ASP 136 HB2 0.01 0.34 0.29 -0.04 2.71 3.31 3k9sA1 ASP 136 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 3k9sA1 LYS 137 H 0.05 0.15 -0.63 -0.55 8.42 7.44 3k9sA1 LYS 137 HA 0.07 0.16 1.04 -0.75 4.32 4.84 3k9sA1 LYS 137 HB2 0.02 0.10 -0.03 -0.04 1.87 1.91 3k9sA1 LYS 137 HB3 -0.02 0.09 -0.04 -0.04 1.79 1.78 3k9sA1 LYS 137 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 3k9sA1 LYS 137 HG3 0.02 -0.02 -0.66 -0.04 1.46 0.76 3k9sA1 LYS 137 HD2 0.00 0.08 -0.02 -0.04 1.69 1.71 3k9sA1 LYS 137 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3k9sA1 LYS 137 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3k9sA1 LYS 137 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3k9sA1 LEU 138 H 0.04 0.14 0.15 -0.55 8.37 8.16 3k9sA1 LEU 138 HA 0.18 0.31 0.87 -0.75 4.35 4.95 3k9sA1 LEU 138 HB2 0.16 -0.01 0.04 -0.04 1.64 1.79 3k9sA1 LEU 138 HB3 0.33 0.00 -0.00 -0.04 1.64 1.93 3k9sA1 LEU 138 HG 0.18 -0.03 -0.09 -0.04 1.64 1.66 3k9sA1 LEU 138 HD13 -0.09 -0.00 -0.22 -0.04 0.93 0.58 3k9sA1 LEU 138 HD23 0.26 0.01 -0.18 -0.04 0.89 0.94 3k9sA1 ALA 139 H 0.26 0.57 0.40 -0.55 8.40 9.07 3k9sA1 ALA 139 HA 0.30 0.11 0.46 -0.75 4.34 4.45 3k9sA1 ALA 139 HB3 0.13 0.03 -0.01 -0.04 1.41 1.52 3k9sA1 VAL 140 H 0.37 0.23 0.18 -0.55 8.24 8.47 3k9sA1 VAL 140 HA 0.39 0.38 1.21 -0.75 4.13 5.36 3k9sA1 VAL 140 HB 0.34 -0.03 0.06 -0.04 2.12 2.44 3k9sA1 VAL 140 HG13 0.12 0.02 -0.18 -0.04 0.97 0.88 3k9sA1 VAL 140 HG23 0.57 -0.02 -0.11 -0.04 0.95 1.35 3k9sA1 VAL 141 H 0.27 0.52 0.34 -0.55 8.24 8.82 3k9sA1 VAL 141 HA 0.13 0.15 0.77 -0.75 4.13 4.43 3k9sA1 VAL 141 HB 0.15 0.02 -0.24 -0.04 2.12 2.00 3k9sA1 VAL 141 HG13 0.21 -0.02 -0.25 -0.04 0.97 0.88 3k9sA1 VAL 141 HG23 0.12 0.05 0.04 -0.04 0.95 1.11 3k9sA1 SER 142 H 0.13 0.24 0.18 -0.55 8.46 8.46 3k9sA1 SER 142 HA 0.24 0.22 0.94 -0.75 4.49 5.13 3k9sA1 SER 142 HB2 -0.00 0.15 0.11 -0.04 3.95 4.17 3k9sA1 SER 142 HB3 -0.02 -0.08 -0.13 -0.04 3.93 3.67 3k9sA1 THR 143 H 0.30 0.48 0.31 -0.55 8.28 8.81 3k9sA1 THR 143 HA 0.17 0.25 0.80 -0.75 4.39 4.86 3k9sA1 THR 143 HB 0.22 -0.05 -0.06 -0.04 4.32 4.39 3k9sA1 THR 143 HG23 0.17 -0.02 -0.44 -0.04 1.22 0.88 3k9sA1 ALA 144 H 0.13 0.19 0.14 -0.55 8.40 8.32 3k9sA1 ALA 144 HA 0.07 0.29 0.86 -0.75 4.34 4.81 3k9sA1 ALA 144 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 3k9sA1 ASN 145 H -0.01 0.68 0.02 -0.55 8.53 8.68 3k9sA1 ASN 145 HA 0.20 -0.07 0.19 -0.75 4.76 4.33 3k9sA1 ASN 145 HB2 0.18 0.11 -0.23 -0.04 2.88 2.90 3k9sA1 ASN 145 HB3 0.33 -0.03 0.09 -0.04 2.79 3.14 3k9sA1 ASN 145 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 3k9sA1 ASN 145 HD22 0.06 0.04 -0.11 -0.04 7.74 7.69 3k9sA1 GLN 146 H 0.32 0.09 0.11 -0.55 8.47 8.45 3k9sA1 GLN 146 HA 0.39 0.27 0.97 -0.75 4.36 5.24 3k9sA1 GLN 146 HB2 0.07 0.07 0.16 -0.04 2.15 2.41 3k9sA1 GLN 146 HB3 -0.06 -0.09 -0.11 -0.04 2.02 1.72 3k9sA1 GLN 146 HG2 0.25 -0.13 -0.15 -0.04 2.40 2.32 3k9sA1 GLN 146 HG3 -0.39 0.07 0.06 -0.04 2.39 2.09 3k9sA1 GLN 146 HE21 -0.42 -0.04 -0.07 -0.04 6.97 6.40 3k9sA1 GLN 146 HE22 -0.97 -0.05 -0.10 -0.04 7.69 6.53 3k9sA1 ASP 147 H 0.22 0.62 -0.15 -0.55 8.40 8.55 3k9sA1 ASP 147 HA 0.03 0.03 0.33 -0.75 4.63 4.26 3k9sA1 ASP 147 HB2 0.13 -0.04 0.07 -0.04 2.71 2.84 3k9sA1 ASP 147 HB3 0.05 -0.01 -0.02 -0.04 2.70 2.67 3k9sA1 SER 148 H -0.08 0.16 0.17 -0.55 8.46 8.16 3k9sA1 SER 148 HA -0.39 0.26 0.74 -0.75 4.49 4.35 3k9sA1 SER 148 HB2 -0.34 0.12 -0.09 -0.04 3.95 3.59 3k9sA1 SER 148 HB3 -0.22 0.01 0.03 -0.04 3.93 3.71 3k9sA1 PRO 149 HA -0.20 0.12 0.02 -0.51 4.44 3.87 3k9sA1 PRO 149 HB2 -0.30 0.31 -0.31 -0.04 2.28 1.93 3k9sA1 PRO 149 HB3 -0.21 -0.03 -0.40 -0.04 2.02 1.34 3k9sA1 PRO 149 HG2 -0.80 0.05 -0.22 -0.04 2.03 1.02 3k9sA1 PRO 149 HG3 -0.67 0.04 -0.24 -0.04 2.03 1.13 3k9sA1 PRO 149 HD2 -1.43 0.10 0.04 -0.04 3.68 2.35 3k9sA1 PRO 149 HD3 -1.84 0.18 -0.01 -0.04 3.65 1.95 3k9sA1 LEU 150 H -0.35 0.08 -0.43 -0.55 8.37 7.12 3k9sA1 LEU 150 HA -0.09 0.10 0.37 -0.75 4.35 3.98 3k9sA1 LEU 150 HB2 -0.17 -0.04 -0.07 -0.04 1.64 1.32 3k9sA1 LEU 150 HB3 -0.08 0.08 0.01 -0.04 1.64 1.61 3k9sA1 LEU 150 HG -0.24 -0.05 0.01 -0.04 1.64 1.31 3k9sA1 LEU 150 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 3k9sA1 LEU 150 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 3k9sA1 MET 151 H -0.14 0.45 -0.52 -0.55 8.47 7.72 3k9sA1 MET 151 HA -0.05 0.31 0.69 -0.75 4.52 4.72 3k9sA1 MET 151 HB2 -0.06 0.10 0.11 -0.04 2.15 2.27 3k9sA1 MET 151 HB3 -0.03 -0.11 0.16 -0.04 2.03 2.00 3k9sA1 MET 151 HG2 -0.04 0.21 0.13 -0.04 2.63 2.89 3k9sA1 MET 151 HG3 -0.09 -0.11 0.02 -0.04 2.56 2.34 3k9sA1 MET 151 HE3 -0.03 0.05 0.06 -0.04 2.10 2.14 3k9sA1 GLY 152 H -0.07 0.48 -0.31 -0.55 8.43 7.99 3k9sA1 GLY 152 HA2 -0.03 0.02 0.42 -0.51 4.01 3.92 3k9sA1 GLY 152 HA3 -0.02 0.08 0.65 -0.51 4.01 4.21 3k9sA1 GLU 153 H -0.01 0.12 0.12 -0.55 8.60 8.28 3k9sA1 GLU 153 HA -0.00 0.07 0.23 -0.75 4.29 3.84 3k9sA1 GLU 153 HB2 0.00 0.02 -0.08 -0.04 2.09 1.99 3k9sA1 GLU 153 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 3k9sA1 GLU 153 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 3k9sA1 GLU 153 HG3 0.01 0.08 -0.29 -0.04 2.34 2.09 3k9sA1 ALA 154 H -0.00 0.08 -0.09 -0.55 8.40 7.84 3k9sA1 ALA 154 HA 0.00 0.05 0.27 -0.75 4.34 3.91 3k9sA1 ALA 154 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3k9sA1 ILE 155 H -0.00 0.13 -0.46 -0.55 8.25 7.37 3k9sA1 ILE 155 HA 0.01 0.10 0.47 -0.75 4.18 4.00 3k9sA1 ILE 155 HB -0.01 0.16 0.02 -0.04 1.89 2.03 3k9sA1 ILE 155 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.38 3k9sA1 ILE 155 HG13 -0.00 -0.08 -0.08 -0.04 1.21 1.01 3k9sA1 ILE 155 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3k9sA1 ILE 155 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3k9sA1 SER 156 H -0.01 0.55 0.02 -0.55 8.46 8.47 3k9sA1 SER 156 HA 0.03 0.13 0.51 -0.75 4.49 4.40 3k9sA1 SER 156 HB2 0.00 -0.10 -0.17 -0.04 3.95 3.64 3k9sA1 SER 156 HB3 -0.03 -0.01 -0.06 -0.04 3.93 3.79 3k9sA1 GLY 157 H 0.01 0.49 0.01 -0.55 8.43 8.39 3k9sA1 GLY 157 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 3k9sA1 GLY 157 HA3 0.03 0.10 0.54 -0.51 4.01 4.18 3k9sA1 ALA 158 H -0.00 0.08 -0.59 -0.55 8.40 7.34 3k9sA1 ALA 158 HA 0.02 0.19 0.74 -0.75 4.34 4.53 3k9sA1 ALA 158 HB3 -0.00 0.02 -0.24 -0.04 1.41 1.14 3k9sA1 SER 159 H -0.01 0.40 0.12 -0.55 8.46 8.42 3k9sA1 SER 159 HA -0.06 0.30 0.57 -0.75 4.49 4.55 3k9sA1 SER 159 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 3k9sA1 SER 159 HB3 -0.01 -0.03 -0.21 -0.04 3.93 3.63 3k9sA1 GLY 160 H -0.02 0.17 0.07 -0.55 8.43 8.11 3k9sA1 GLY 160 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 3k9sA1 GLY 160 HA3 0.04 0.16 0.60 -0.51 4.01 4.31 3k9sA1 PHE 161 H 0.19 0.68 0.26 -0.55 8.34 8.92 3k9sA1 PHE 161 HA -0.06 0.16 0.63 -0.75 4.62 4.59 3k9sA1 PHE 161 HB2 -0.02 0.02 0.06 -0.04 3.15 3.17 3k9sA1 PHE 161 HB3 0.01 -0.03 0.17 -0.04 3.06 3.17 3k9sA1 PHE 161 HD2 -0.01 -0.03 -0.11 -0.04 7.28 7.09 3k9sA1 PHE 161 HE2 0.01 0.08 -0.08 -0.04 7.38 7.35 3k9sA1 PHE 161 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 3k9sA1 PRO 162 HA -0.07 0.09 0.47 -0.51 4.44 4.43 3k9sA1 PRO 162 HB2 -0.19 0.03 -0.10 -0.04 2.28 1.98 3k9sA1 PRO 162 HB3 -0.09 0.03 -0.06 -0.04 2.02 1.86 3k9sA1 PRO 162 HG2 -0.46 0.00 -0.01 -0.04 2.03 1.52 3k9sA1 PRO 162 HG3 -0.61 -0.01 -0.05 -0.04 2.03 1.32 3k9sA1 PRO 162 HD2 -0.30 0.10 0.14 -0.04 3.68 3.58 3k9sA1 PRO 162 HD3 -0.14 0.24 0.25 -0.04 3.65 3.96 3k9sA1 ILE 163 H 0.08 0.80 0.48 -0.55 8.25 9.06 3k9sA1 ILE 163 HA -0.10 0.11 0.72 -0.75 4.18 4.16 3k9sA1 ILE 163 HB 0.19 -0.01 0.05 -0.04 1.89 2.08 3k9sA1 ILE 163 HG12 0.14 0.05 -0.16 -0.04 1.49 1.47 3k9sA1 ILE 163 HG13 0.27 -0.07 -0.19 -0.04 1.21 1.18 3k9sA1 ILE 163 HG23 0.21 -0.02 -0.09 -0.04 0.93 0.99 3k9sA1 ILE 163 HD13 0.18 0.01 -0.26 -0.04 0.88 0.77 3k9sA1 MET 164 H 0.24 0.37 0.34 -0.55 8.47 8.88 3k9sA1 MET 164 HA 0.16 0.16 0.54 -0.75 4.52 4.62 3k9sA1 MET 164 HB2 0.03 0.12 0.05 -0.04 2.15 2.31 3k9sA1 MET 164 HB3 0.14 -0.12 -0.18 -0.04 2.03 1.83 3k9sA1 MET 164 HG2 0.25 0.08 0.03 -0.04 2.63 2.95 3k9sA1 MET 164 HG3 -0.20 -0.03 -0.07 -0.04 2.56 2.22 3k9sA1 MET 164 HE3 0.06 -0.01 -0.13 -0.04 2.10 1.98 3k9sA1 GLY 165 H 0.25 0.32 0.18 -0.55 8.43 8.63 3k9sA1 GLY 165 HA2 0.16 0.21 0.72 -0.51 4.01 4.58 3k9sA1 GLY 165 HA3 -0.16 0.01 0.35 -0.51 4.01 3.69 3k9sA1 LEU 166 H -0.26 0.67 0.31 -0.55 8.37 8.54 3k9sA1 LEU 166 HA -0.34 0.16 0.93 -0.75 4.35 4.35 3k9sA1 LEU 166 HB2 -1.39 0.01 -0.08 -0.04 1.64 0.14 3k9sA1 LEU 166 HB3 -0.40 -0.03 0.09 -0.04 1.64 1.26 3k9sA1 LEU 166 HG -0.46 0.06 -0.52 -0.04 1.64 0.68 3k9sA1 LEU 166 HD13 -0.69 -0.02 -0.00 -0.04 0.93 0.18 3k9sA1 LEU 166 HD23 -0.54 -0.01 -0.11 -0.04 0.89 0.20 3k9sA1 ASP 167 H -1.35 0.17 0.10 -0.55 8.40 6.77 3k9sA1 ASP 167 HA -2.47 0.10 0.65 -0.75 4.63 2.15 3k9sA1 ASP 167 HB2 -2.59 0.04 0.10 -0.04 2.71 0.22 3k9sA1 ASP 167 HB3 -1.01 0.01 0.17 -0.04 2.70 1.83 3k9sA1 VAL 168 H -0.68 0.61 0.41 -0.55 8.24 8.04 3k9sA1 VAL 168 HA -0.10 0.22 0.92 -0.75 4.13 4.42 3k9sA1 VAL 168 HB -0.10 0.03 0.13 -0.04 2.12 2.13 3k9sA1 VAL 168 HG13 -0.23 0.01 -0.20 -0.04 0.97 0.52 3k9sA1 VAL 168 HG23 -0.23 0.01 -0.21 -0.04 0.95 0.48 3k9sA1 TRP 169 H -0.15 0.11 0.07 -0.55 7.97 7.45 3k9sA1 TRP 169 HA -0.38 0.07 0.69 -0.75 4.62 4.25 3k9sA1 TRP 169 HB2 -1.04 0.01 0.06 -0.04 3.23 2.23 3k9sA1 TRP 169 HB3 -0.95 -0.13 0.05 -0.04 3.23 2.16 3k9sA1 TRP 169 HD1 -0.53 0.18 0.18 -0.04 7.22 7.01 3k9sA1 TRP 169 HE1 0.15 0.60 -0.08 -0.04 10.20 10.82 3k9sA1 TRP 169 HE3 0.00 -0.09 0.03 -0.04 7.59 7.49 3k9sA1 TRP 169 HZ2 0.15 -0.08 -0.19 -0.04 7.44 7.28 3k9sA1 TRP 169 HZ3 0.19 0.01 -0.00 -0.04 7.13 7.28 3k9sA1 TRP 169 HH2 0.18 0.03 -0.03 -0.04 7.19 7.32 3k9sA1 GLU 170 H -0.33 0.16 0.14 -0.55 8.60 8.02 3k9sA1 GLU 170 HA -1.33 0.20 0.32 -0.75 4.29 2.73 3k9sA1 GLU 170 HB2 -0.32 -0.03 0.12 -0.04 2.09 1.81 3k9sA1 GLU 170 HB3 -0.39 -0.03 0.01 -0.04 1.99 1.54 3k9sA1 GLU 170 HG2 -0.25 0.06 0.00 -0.04 2.34 2.12 3k9sA1 GLU 170 HG3 -0.26 0.10 0.05 -0.04 2.34 2.19 3k9sA1 HIS 171 H -0.31 0.10 -0.22 -0.55 8.41 7.44 3k9sA1 HIS 171 HA -0.21 0.02 0.36 -0.75 4.63 4.05 3k9sA1 HIS 171 HB2 -0.43 0.02 0.06 -0.04 3.26 2.87 3k9sA1 HIS 171 HB3 -0.13 0.01 0.06 -0.04 3.20 3.10 3k9sA1 HIS 171 HD2 -1.12 0.06 -0.45 -0.04 6.97 5.41 3k9sA1 HIS 171 HE1 -0.80 0.05 -0.03 -0.04 7.75 6.93 3k9sA1 ALA 172 H -0.55 0.47 -0.67 -0.55 8.40 7.11 3k9sA1 ALA 172 HA -0.30 0.05 0.34 -0.75 4.34 3.68 3k9sA1 ALA 172 HB3 -0.29 0.04 -0.01 -0.04 1.41 1.11 3k9sA1 TYR 173 H -0.52 0.41 -0.25 -0.55 8.29 7.38 3k9sA1 TYR 173 HA -0.19 0.12 0.90 -0.75 4.56 4.64 3k9sA1 TYR 173 HB2 -0.49 -0.06 0.06 -0.04 3.06 2.53 3k9sA1 TYR 173 HB3 -2.10 0.10 -0.26 -0.04 2.98 0.68 3k9sA1 TYR 173 HD2 -0.46 0.01 -0.29 -0.04 7.15 6.38 3k9sA1 TYR 173 HE2 -0.14 0.17 -0.17 -0.04 6.85 6.67 3k9sA1 TYR 174 H -0.19 0.41 0.14 -0.55 8.29 8.10 3k9sA1 TYR 174 HA -0.03 0.17 0.26 -0.75 4.56 4.21 3k9sA1 TYR 174 HB2 -0.32 0.11 0.02 -0.04 3.06 2.83 3k9sA1 TYR 174 HB3 -0.12 -0.01 -0.03 -0.04 2.98 2.77 3k9sA1 TYR 174 HD2 -0.16 0.05 -0.10 -0.04 7.15 6.89 3k9sA1 TYR 174 HE2 -0.02 0.05 -0.11 -0.04 6.85 6.72 3k9sA1 LEU 175 H 0.03 0.11 -0.18 -0.55 8.37 7.79 3k9sA1 LEU 175 HA 0.03 0.10 0.30 -0.75 4.35 4.03 3k9sA1 LEU 175 HB2 0.01 -0.07 0.03 -0.04 1.64 1.58 3k9sA1 LEU 175 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 3k9sA1 LEU 175 HG 0.03 0.00 0.02 -0.04 1.64 1.65 3k9sA1 LEU 175 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3k9sA1 LEU 175 HD23 0.04 0.02 -0.04 -0.04 0.89 0.86 3k9sA1 LYS 176 H -0.03 0.07 -0.18 -0.55 8.42 7.72 3k9sA1 LYS 176 HA -0.19 0.18 0.77 -0.75 4.32 4.32 3k9sA1 LYS 176 HB2 -0.19 -0.10 0.03 -0.04 1.87 1.56 3k9sA1 LYS 176 HB3 -0.32 -0.02 0.09 -0.04 1.79 1.50 3k9sA1 LYS 176 HG2 -1.88 0.06 -0.23 -0.04 1.46 -0.63 3k9sA1 LYS 176 HG3 -0.50 -0.00 0.05 -0.04 1.46 0.97 3k9sA1 LYS 176 HD2 -0.17 -0.12 -0.06 -0.04 1.69 1.31 3k9sA1 LYS 176 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.40 3k9sA1 LYS 176 HE2 -0.35 0.01 0.00 -0.04 2.99 2.61 3k9sA1 LYS 176 HE3 -0.19 -0.07 0.00 -0.04 2.99 2.69 3k9sA1 PHE 177 H 0.06 0.42 -0.03 -0.55 8.34 8.23 3k9sA1 PHE 177 HA -0.03 0.21 0.84 -0.75 4.62 4.89 3k9sA1 PHE 177 HB2 0.06 0.18 -0.02 -0.04 3.15 3.33 3k9sA1 PHE 177 HB3 -0.01 -0.03 -0.02 -0.04 3.06 2.96 3k9sA1 PHE 177 HD2 0.05 0.01 0.03 -0.04 7.28 7.33 3k9sA1 PHE 177 HE2 0.21 -0.01 -0.02 -0.04 7.38 7.52 3k9sA1 PHE 177 HZ 0.29 0.25 0.07 -0.04 7.32 7.89 3k9sA1 GLN 178 H -0.25 0.38 -0.04 -0.55 8.47 8.01 3k9sA1 GLN 178 HA -1.87 0.04 0.36 -0.75 4.36 2.14 3k9sA1 GLN 178 HB2 -0.21 0.06 0.07 -0.04 2.15 2.03 3k9sA1 GLN 178 HB3 -0.43 -0.08 0.22 -0.04 2.02 1.69 3k9sA1 GLN 178 HG2 -0.12 -0.04 0.02 -0.04 2.40 2.22 3k9sA1 GLN 178 HG3 -0.38 0.12 0.08 -0.04 2.39 2.17 3k9sA1 GLN 178 HE21 -0.10 0.05 -0.17 -0.04 6.97 6.70 3k9sA1 GLN 178 HE22 -0.12 0.19 -0.07 -0.04 7.69 7.65 3k9sA1 ASN 179 H -0.15 0.13 0.20 -0.55 8.53 8.16 3k9sA1 ASN 179 HA 0.19 0.07 0.31 -0.75 4.76 4.57 3k9sA1 ASN 179 HB2 0.07 0.02 0.15 -0.04 2.88 3.08 3k9sA1 ASN 179 HB3 0.11 -0.02 0.14 -0.04 2.79 2.97 3k9sA1 ASN 179 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 3k9sA1 ASN 179 HD22 0.02 -0.00 -0.08 -0.04 7.74 7.64 3k9sA1 ARG 180 H 0.01 0.57 -0.51 -0.55 8.46 7.98 3k9sA1 ARG 180 HA -0.02 0.09 0.51 -0.75 4.34 4.17 3k9sA1 ARG 180 HB2 0.11 0.11 0.23 -0.04 1.90 2.32 3k9sA1 ARG 180 HB3 0.04 -0.11 0.15 -0.04 1.80 1.84 3k9sA1 ARG 180 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.60 3k9sA1 ARG 180 HG3 0.01 -0.02 0.07 -0.04 1.67 1.68 3k9sA1 ARG 180 HD2 0.05 -0.04 0.04 -0.04 3.22 3.23 3k9sA1 ARG 180 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 3k9sA1 ARG 181 H -0.15 0.50 0.02 -0.55 8.46 8.28 3k9sA1 ARG 181 HA -0.79 0.01 0.27 -0.75 4.34 3.07 3k9sA1 ARG 181 HB2 -0.48 0.04 0.06 -0.04 1.90 1.49 3k9sA1 ARG 181 HB3 -0.24 0.07 0.10 -0.04 1.80 1.70 3k9sA1 ARG 181 HG2 -0.35 -0.13 -0.12 -0.04 1.67 1.03 3k9sA1 ARG 181 HG3 -0.97 -0.03 -0.02 -0.04 1.67 0.61 3k9sA1 ARG 181 HD2 -0.17 0.03 -0.05 -0.04 3.22 2.99 3k9sA1 ARG 181 HD3 -0.19 0.03 -0.07 -0.04 3.22 2.95 3k9sA1 PRO 182 HA -0.12 0.09 0.42 -0.51 4.44 4.32 3k9sA1 PRO 182 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 3k9sA1 PRO 182 HB3 -0.03 0.05 0.06 -0.04 2.02 2.05 3k9sA1 PRO 182 HG2 -0.03 0.05 0.04 -0.04 2.03 2.04 3k9sA1 PRO 182 HG3 -0.06 0.10 0.04 -0.04 2.03 2.07 3k9sA1 PRO 182 HD2 -0.07 0.03 -0.03 -0.04 3.68 3.57 3k9sA1 PRO 182 HD3 -0.11 0.16 0.16 -0.04 3.65 3.81 3k9sA1 ASP 183 H -0.07 0.27 -0.32 -0.55 8.40 7.73 3k9sA1 ASP 183 HA 0.01 0.02 0.48 -0.75 4.63 4.38 3k9sA1 ASP 183 HB2 0.11 0.26 0.18 -0.04 2.71 3.22 3k9sA1 ASP 183 HB3 0.24 -0.00 0.03 -0.04 2.70 2.92 3k9sA1 TYR 184 H -0.39 0.35 -0.11 -0.55 8.29 7.59 3k9sA1 TYR 184 HA -1.29 0.03 0.39 -0.75 4.56 2.94 3k9sA1 TYR 184 HB2 -1.49 -0.04 0.07 -0.04 3.06 1.56 3k9sA1 TYR 184 HB3 -0.83 0.11 0.17 -0.04 2.98 2.39 3k9sA1 TYR 184 HD2 -0.52 0.00 -0.02 -0.04 7.15 6.58 3k9sA1 TYR 184 HE2 -0.72 0.07 -0.02 -0.04 6.85 6.14 3k9sA1 ILE 185 H -0.30 0.64 -0.12 -0.55 8.25 7.92 3k9sA1 ILE 185 HA -0.50 0.01 0.37 -0.75 4.18 3.31 3k9sA1 ILE 185 HB -0.16 0.09 0.11 -0.04 1.89 1.89 3k9sA1 ILE 185 HG12 -0.27 -0.04 -0.08 -0.04 1.49 1.06 3k9sA1 ILE 185 HG13 -0.27 0.05 -0.03 -0.04 1.21 0.92 3k9sA1 ILE 185 HG23 -0.16 -0.02 -0.10 -0.04 0.93 0.61 3k9sA1 ILE 185 HD13 -0.17 0.00 -0.26 -0.04 0.88 0.40 3k9sA1 LYS 186 H -0.12 0.52 -0.18 -0.55 8.42 8.10 3k9sA1 LYS 186 HA 0.11 -0.01 0.47 -0.75 4.32 4.14 3k9sA1 LYS 186 HB2 0.05 0.12 0.15 -0.04 1.87 2.14 3k9sA1 LYS 186 HB3 0.14 -0.07 0.05 -0.04 1.79 1.87 3k9sA1 LYS 186 HG2 0.07 0.04 0.06 -0.04 1.46 1.60 3k9sA1 LYS 186 HG3 0.06 -0.03 0.01 -0.04 1.46 1.46 3k9sA1 LYS 186 HD2 0.12 -0.02 0.01 -0.04 1.69 1.75 3k9sA1 LYS 186 HD3 0.25 -0.03 0.01 -0.04 1.68 1.87 3k9sA1 LYS 186 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 3k9sA1 LYS 186 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 3k9sA1 GLU 187 H -0.09 0.47 -0.28 -0.55 8.60 8.15 3k9sA1 GLU 187 HA 0.02 0.01 0.42 -0.75 4.29 3.99 3k9sA1 GLU 187 HB2 0.14 0.15 0.14 -0.04 2.09 2.47 3k9sA1 GLU 187 HB3 0.24 -0.09 -0.02 -0.04 1.99 2.09 3k9sA1 GLU 187 HG2 0.21 0.04 0.05 -0.04 2.34 2.60 3k9sA1 GLU 187 HG3 0.57 0.02 0.04 -0.04 2.34 2.93 3k9sA1 PHE 188 H -0.19 0.42 -0.30 -0.55 8.34 7.71 3k9sA1 PHE 188 HA -0.51 -0.00 0.39 -0.75 4.62 3.75 3k9sA1 PHE 188 HB2 -0.40 0.03 0.09 -0.04 3.15 2.83 3k9sA1 PHE 188 HB3 -0.76 0.28 0.14 -0.04 3.06 2.68 3k9sA1 PHE 188 HD2 -0.64 0.02 -0.05 -0.04 7.28 6.57 3k9sA1 PHE 188 HE2 -0.49 0.03 -0.08 -0.04 7.38 6.80 3k9sA1 PHE 188 HZ -0.21 -0.03 -0.12 -0.04 7.32 6.92 3k9sA1 TRP 189 H -0.41 0.39 -0.32 -0.55 7.97 7.08 3k9sA1 TRP 189 HA -0.41 -0.03 0.36 -0.75 4.62 3.80 3k9sA1 TRP 189 HB2 -0.11 0.20 0.09 -0.04 3.23 3.37 3k9sA1 TRP 189 HB3 -0.07 -0.08 0.07 -0.04 3.23 3.11 3k9sA1 TRP 189 HD1 -0.04 0.03 0.11 -0.04 7.22 7.28 3k9sA1 TRP 189 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.06 3k9sA1 TRP 189 HE3 -0.16 0.01 -0.00 -0.04 7.59 7.39 3k9sA1 TRP 189 HZ2 -0.14 0.08 0.04 -0.04 7.44 7.37 3k9sA1 TRP 189 HZ3 -0.01 -0.03 -0.09 -0.04 7.13 6.96 3k9sA1 TRP 189 HH2 -0.85 -0.02 -0.10 -0.04 7.19 6.18 3k9sA1 ASN 190 H -0.23 0.47 -0.49 -0.55 8.53 7.73 3k9sA1 ASN 190 HA -0.20 0.04 0.61 -0.75 4.76 4.45 3k9sA1 ASN 190 HB2 -0.81 0.26 0.14 -0.04 2.88 2.42 3k9sA1 ASN 190 HB3 -1.30 -0.08 0.11 -0.04 2.79 1.48 3k9sA1 ASN 190 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 3k9sA1 ASN 190 HD22 -0.15 0.03 0.07 -0.04 7.74 7.65 3k9sA1 VAL 191 H -0.47 0.50 -0.16 -0.55 8.24 7.55 3k9sA1 VAL 191 HA -0.29 0.23 0.94 -0.75 4.13 4.25 3k9sA1 VAL 191 HB -0.39 -0.10 0.06 -0.04 2.12 1.65 3k9sA1 VAL 191 HG13 -0.28 -0.03 -0.17 -0.04 0.97 0.45 3k9sA1 VAL 191 HG23 -0.98 0.03 -0.04 -0.04 0.95 -0.09 3k9sA1 VAL 192 H -0.71 0.29 0.12 -0.55 8.24 7.39 3k9sA1 VAL 192 HA -0.56 0.19 0.70 -0.75 4.13 3.70 3k9sA1 VAL 192 HB -2.09 0.02 0.05 -0.04 2.12 0.06 3k9sA1 VAL 192 HG13 -1.19 -0.02 -0.02 -0.04 0.97 -0.30 3k9sA1 VAL 192 HG23 -0.90 -0.01 -0.12 -0.04 0.95 -0.11 3k9sA1 ASN 193 H -0.30 0.74 0.16 -0.55 8.53 8.58 3k9sA1 ASN 193 HA -0.16 0.14 0.54 -0.75 4.76 4.53 3k9sA1 ASN 193 HB2 -0.07 0.03 -0.58 -0.04 2.88 2.21 3k9sA1 ASN 193 HB3 -0.06 0.04 -0.10 -0.04 2.79 2.63 3k9sA1 ASN 193 HD21 0.05 -0.08 0.00 -0.04 7.03 6.96 3k9sA1 ASN 193 HD22 0.06 0.38 -0.06 -0.04 7.74 8.07 3k9sA1 TRP 194 H -0.02 0.34 0.06 -0.55 7.97 7.80 3k9sA1 TRP 194 HA -0.01 0.10 0.38 -0.75 4.62 4.33 3k9sA1 TRP 194 HB2 -0.04 -0.01 -0.23 -0.04 3.23 2.91 3k9sA1 TRP 194 HB3 -0.03 -0.05 -0.11 -0.04 3.23 2.99 3k9sA1 TRP 194 HD1 -0.06 0.10 -0.18 -0.04 7.22 7.04 3k9sA1 TRP 194 HE1 -0.04 0.10 0.01 -0.04 10.20 10.23 3k9sA1 TRP 194 HE3 -0.03 -0.08 -0.05 -0.04 7.59 7.40 3k9sA1 TRP 194 HZ2 0.15 0.03 -0.05 -0.04 7.44 7.53 3k9sA1 TRP 194 HZ3 -0.03 0.00 -0.11 -0.04 7.13 6.96 3k9sA1 TRP 194 HH2 0.34 0.01 -0.09 -0.04 7.19 7.41 3k9sA1 ASP 195 H 0.12 0.14 -0.22 -0.55 8.40 7.89 3k9sA1 ASP 195 HA 0.12 0.07 0.44 -0.75 4.63 4.51 3k9sA1 ASP 195 HB2 0.07 0.04 0.03 -0.04 2.71 2.81 3k9sA1 ASP 195 HB3 0.07 0.05 -0.01 -0.04 2.70 2.77 3k9sA1 GLU 196 H 0.06 0.16 -0.19 -0.55 8.60 8.09 3k9sA1 GLU 196 HA 0.09 0.05 0.54 -0.75 4.29 4.21 3k9sA1 GLU 196 HB2 0.06 0.04 0.14 -0.04 2.09 2.28 3k9sA1 GLU 196 HB3 0.04 0.10 0.14 -0.04 1.99 2.23 3k9sA1 GLU 196 HG2 0.07 0.17 -0.14 -0.04 2.34 2.40 3k9sA1 GLU 196 HG3 0.07 -0.03 -0.13 -0.04 2.34 2.22 3k9sA1 ALA 197 H 0.10 0.38 -0.19 -0.55 8.40 8.14 3k9sA1 ALA 197 HA 0.13 0.24 0.45 -0.75 4.34 4.40 3k9sA1 ALA 197 HB3 0.23 -0.01 0.01 -0.04 1.41 1.60 3k9sA1 ALA 198 H 0.21 0.64 -0.14 -0.55 8.40 8.57 3k9sA1 ALA 198 HA 0.20 -0.07 0.48 -0.75 4.34 4.20 3k9sA1 ALA 198 HB3 0.12 0.01 0.14 -0.04 1.41 1.64 3k9sA1 ALA 199 H 0.13 0.49 -0.25 -0.55 8.40 8.23 3k9sA1 ALA 199 HA 0.11 -0.03 0.39 -0.75 4.34 4.05 3k9sA1 ALA 199 HB3 0.09 0.03 0.13 -0.04 1.41 1.63 3k9sA1 ARG 200 H 0.15 0.66 -0.01 -0.55 8.46 8.71 3k9sA1 ARG 200 HA 0.26 -0.04 0.60 -0.75 4.34 4.40 3k9sA1 ARG 200 HB2 0.14 0.12 0.20 -0.04 1.90 2.32 3k9sA1 ARG 200 HB3 0.11 -0.01 0.07 -0.04 1.80 1.93 3k9sA1 ARG 200 HG2 0.14 -0.10 0.04 -0.04 1.67 1.71 3k9sA1 ARG 200 HG3 0.11 0.17 0.11 -0.04 1.67 2.01 3k9sA1 ARG 200 HD2 0.04 -0.08 -0.05 -0.04 3.22 3.09 3k9sA1 ARG 200 HD3 0.02 0.29 0.04 -0.04 3.22 3.53 3k9sA1 PHE 201 H 0.32 0.67 -0.13 -0.55 8.34 8.64 3k9sA1 PHE 201 HA 0.18 0.01 0.36 -0.75 4.62 4.41 3k9sA1 PHE 201 HB2 0.11 0.01 0.07 -0.04 3.15 3.30 3k9sA1 PHE 201 HB3 0.09 0.04 0.15 -0.04 3.06 3.30 3k9sA1 PHE 201 HD2 0.08 -0.01 -0.14 -0.04 7.28 7.16 3k9sA1 PHE 201 HE2 0.04 -0.03 -0.15 -0.04 7.38 7.19 3k9sA1 PHE 201 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 3k9sA1 ALA 202 H 0.18 0.55 -0.14 -0.55 8.40 8.45 3k9sA1 ALA 202 HA -0.06 -0.02 0.47 -0.75 4.34 3.98 3k9sA1 ALA 202 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 3k9sA1 ALA 203 H 0.08 0.39 -0.19 -0.55 8.40 8.13 3k9sA1 ALA 203 HA -0.04 0.03 0.32 -0.75 4.34 3.90 3k9sA1 ALA 203 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 3k9sA1 LYS 204 H 0.09 0.81 0.03 -0.55 8.42 8.80 3k9sA1 LYS 204 HA 0.00 0.02 0.24 -0.75 4.32 3.83 3k9sA1 LYS 204 HB2 -0.17 0.24 -0.40 -0.04 1.87 1.50 3k9sA1 LYS 204 HB3 -0.16 -0.14 0.03 -0.04 1.79 1.48 3k9sA1 LYS 204 HG2 -0.29 -0.11 -0.03 -0.04 1.46 0.99 3k9sA1 LYS 204 HG3 -0.26 0.29 -0.41 -0.04 1.46 1.04 3k9sA1 LYS 204 HD2 -0.17 0.05 -0.07 -0.04 1.69 1.46 3k9sA1 LYS 204 HD3 -0.16 -0.14 -0.05 -0.04 1.68 1.29 3k9sA1 LYS 204 HE2 -0.21 -0.08 -0.01 -0.04 2.99 2.65 3k9sA1 LYS 204 HE3 -0.34 -0.11 -0.03 -0.04 2.99 2.47 3k9sA1 LYS 205 H -0.49 0.11 -0.73 -0.55 8.42 6.75 3k9sA1 LYS 205 HA -1.37 0.10 0.14 -0.75 4.32 2.44 3k9sA1 LYS 205 HB2 -0.30 -0.03 0.09 -0.04 1.87 1.58 3k9sA1 LYS 205 HB3 -0.32 0.13 -0.12 -0.04 1.79 1.44 3k9sA1 LYS 205 HG2 -0.22 0.12 -0.04 -0.04 1.46 1.29 3k9sA1 LYS 205 HG3 -0.18 -0.04 0.00 -0.04 1.46 1.20 3k9sA1 LYS 205 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.48 3k9sA1 LYS 205 HD3 -0.13 0.02 -0.04 -0.04 1.68 1.49 3k9sA1 LYS 205 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.87 3k9sA1 LYS 205 HE3 -0.08 -0.02 -0.00 -0.04 2.99 2.84