============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 9 0.840 95.143 70.328 78.966 -99.200 -91.000 TYR 20 0.840 104.391 71.309 100.317 -99.200 -91.000 PHE 26 1.000 96.602 63.722 108.689 -99.200 -91.000 TYR 27 0.840 93.936 72.083 110.222 -99.200 -91.000 PHE 32 1.000 88.181 71.755 112.498 -99.200 -91.000 HIS 37 0.900 76.953 59.134 108.715 -99.200 -91.000 TYR 41 0.840 82.619 54.392 110.061 -99.200 -91.000 TYR 61 0.840 91.671 88.776 93.001 -99.200 -91.000 HIS 64 0.900 86.192 88.904 87.611 -99.200 -91.000 TYR 67 0.840 90.002 82.259 81.609 -99.200 -91.000 PHE 68 1.000 87.450 93.104 83.445 -99.200 -91.000 HIS 73 0.900 81.848 79.331 75.939 -99.200 -91.000 PHE 84 1.000 87.271 72.970 92.557 -99.200 -91.000 PHE 85 1.000 80.620 73.406 87.292 -99.200 -91.000 TYR 91 0.840 83.459 81.508 97.415 -99.200 -91.000 TYR 98 0.840 77.918 92.898 93.684 -99.200 -91.000 PHE 108 1.000 80.265 82.122 85.381 -99.200 -91.000 PHE 109 1.000 77.981 81.771 77.085 -99.200 -91.000 HIS 111 0.900 79.541 75.146 77.609 -99.200 -91.000 TYR 112 0.840 76.511 71.405 84.000 -99.200 -91.000 TYR 118 0.840 87.026 53.305 71.670 -99.200 -91.000 PHE 137 1.000 83.072 73.121 75.105 -99.200 -91.000 HIS 141 0.900 90.137 83.129 75.479 -99.200 -91.000 PHE 153 1.000 94.437 57.191 81.158 -99.200 -91.000 PHE 158 1.000 87.330 66.525 78.126 -99.200 -91.000 PHE 188 1.000 93.280 79.779 86.864 -99.200 -91.000 PHE 191 1.000 93.305 73.292 100.226 -99.200 -91.000 TRP 197 1.040 90.542 57.044 97.809 -99.200 -91.000 TRP6 197 1.020 91.192 57.089 95.519 -99.200 -91.000 TYR 203 0.840 87.985 65.521 96.963 -99.200 -91.000 PHE 205 1.000 85.526 53.234 100.760 -99.200 -91.000 PHE 209 1.000 84.041 58.859 104.957 -99.200 -91.000 PHE 212 1.000 84.234 64.599 107.328 -99.200 -91.000 HIS 214 0.900 84.742 70.114 108.733 -99.200 -91.000 PHE 226 1.000 81.838 49.178 100.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk3D1 MET 1 HA -0.03 -0.10 0.17 -0.75 4.52 3.80 1qk3D1 MET 1 HB2 -0.07 0.23 0.14 -0.04 2.15 2.42 1qk3D1 MET 1 HB3 -0.07 -0.07 0.12 -0.04 2.03 1.97 1qk3D1 MET 1 HG2 -0.02 -0.07 0.06 -0.04 2.63 2.55 1qk3D1 MET 1 HG3 -0.02 -0.01 0.05 -0.04 2.56 2.53 1qk3D1 MET 1 HE3 -0.04 -0.01 -0.14 -0.04 2.10 1.88 1qk3D1 ALA 2 H -0.08 0.13 0.11 -0.55 8.40 8.02 1qk3D1 ALA 2 HA -0.26 0.12 0.33 -0.75 4.34 3.77 1qk3D1 ALA 2 HB3 -0.31 -0.02 0.00 -0.04 1.41 1.04 1qk3D1 SER 3 H 0.03 0.05 -0.14 -0.55 8.46 7.86 1qk3D1 SER 3 HA 0.18 0.09 0.50 -0.75 4.49 4.51 1qk3D1 SER 3 HB2 0.07 -0.03 0.02 -0.04 3.95 3.97 1qk3D1 SER 3 HB3 0.11 -0.01 0.03 -0.04 3.93 4.02 1qk3D1 LYS 4 H 0.09 0.26 0.14 -0.55 8.42 8.35 1qk3D1 LYS 4 HA 0.03 0.08 0.44 -0.75 4.32 4.12 1qk3D1 LYS 4 HB2 0.03 0.22 -0.14 -0.04 1.87 1.93 1qk3D1 LYS 4 HB3 0.08 -0.09 -0.03 -0.04 1.79 1.71 1qk3D1 LYS 4 HG2 0.04 0.09 -0.13 -0.04 1.46 1.41 1qk3D1 LYS 4 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1qk3D1 LYS 4 HD2 0.06 0.00 -0.07 -0.04 1.69 1.64 1qk3D1 LYS 4 HD3 0.05 -0.08 -0.08 -0.04 1.68 1.53 1qk3D1 LYS 4 HE2 -0.03 0.09 -0.04 -0.04 2.99 2.97 1qk3D1 LYS 4 HE3 -0.04 -0.14 -0.03 -0.04 2.99 2.75 1qk3D1 PRO 5 HA 0.02 0.07 0.54 -0.51 4.44 4.56 1qk3D1 PRO 5 HB2 0.02 -0.09 0.02 -0.04 2.28 2.19 1qk3D1 PRO 5 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 1qk3D1 PRO 5 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1qk3D1 PRO 5 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1qk3D1 PRO 5 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 1qk3D1 PRO 5 HD3 0.02 0.19 0.12 -0.04 3.65 3.93 1qk3D1 ILE 6 H 0.02 0.18 0.24 -0.55 8.25 8.14 1qk3D1 ILE 6 HA 0.04 0.10 0.39 -0.75 4.18 3.96 1qk3D1 ILE 6 HB -0.00 -0.07 0.16 -0.04 1.89 1.93 1qk3D1 ILE 6 HG12 0.00 0.00 0.14 -0.04 1.49 1.59 1qk3D1 ILE 6 HG13 -0.02 0.06 0.04 -0.04 1.21 1.24 1qk3D1 ILE 6 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.79 1qk3D1 ILE 6 HD13 -0.01 0.04 -0.20 -0.04 0.88 0.67 1qk3D1 GLU 7 H 0.02 0.05 -0.18 -0.55 8.60 7.95 1qk3D1 GLU 7 HA 0.04 0.10 0.41 -0.75 4.29 4.09 1qk3D1 GLU 7 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1qk3D1 GLU 7 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1qk3D1 GLU 7 HG2 0.02 -0.11 -0.06 -0.04 2.34 2.15 1qk3D1 GLU 7 HG3 0.02 0.07 -0.28 -0.04 2.34 2.11 1qk3D1 ASP 8 H 0.05 0.46 -0.49 -0.55 8.40 7.87 1qk3D1 ASP 8 HA 0.02 0.10 0.60 -0.75 4.63 4.60 1qk3D1 ASP 8 HB2 0.03 0.25 0.08 -0.04 2.71 3.04 1qk3D1 ASP 8 HB3 0.01 -0.10 0.13 -0.04 2.70 2.70 1qk3D1 TYR 9 H 0.17 0.44 -0.23 -0.55 8.29 8.12 1qk3D1 TYR 9 HA 0.01 -0.02 0.33 -0.75 4.56 4.13 1qk3D1 TYR 9 HB2 0.01 0.09 0.15 -0.04 3.06 3.27 1qk3D1 TYR 9 HB3 0.00 0.04 0.12 -0.04 2.98 3.10 1qk3D1 TYR 9 HD2 0.02 0.06 -0.18 -0.04 7.15 7.01 1qk3D1 TYR 9 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 1qk3D1 GLY 10 H -0.40 0.08 0.21 -0.55 8.43 7.77 1qk3D1 GLY 10 HA2 -0.38 0.04 0.40 -0.51 4.01 3.56 1qk3D1 GLY 10 HA3 -0.29 0.15 0.71 -0.51 4.01 4.07 1qk3D1 LYS 11 H -0.08 0.45 -0.08 -0.55 8.42 8.16 1qk3D1 LYS 11 HA -0.05 0.19 0.66 -0.75 4.32 4.37 1qk3D1 LYS 11 HB2 -0.03 0.11 0.13 -0.04 1.87 2.04 1qk3D1 LYS 11 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.70 1qk3D1 LYS 11 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1qk3D1 LYS 11 HG3 -0.01 0.11 -0.24 -0.04 1.46 1.27 1qk3D1 LYS 11 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1qk3D1 LYS 11 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.55 1qk3D1 LYS 11 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 1qk3D1 LYS 11 HE3 0.02 0.19 0.02 -0.04 2.99 3.18 1qk3D1 GLY 12 H -0.09 0.01 -0.09 -0.55 8.43 7.72 1qk3D1 GLY 12 HA2 -0.10 -0.01 0.07 -0.51 4.01 3.46 1qk3D1 GLY 12 HA3 -0.07 0.13 0.33 -0.51 4.01 3.88 1qk3D1 LYS 13 H -0.05 0.05 -0.20 -0.55 8.42 7.66 1qk3D1 LYS 13 HA -0.04 0.04 0.42 -0.75 4.32 3.99 1qk3D1 LYS 13 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.84 1qk3D1 LYS 13 HB3 -0.03 0.01 0.10 -0.04 1.79 1.83 1qk3D1 LYS 13 HG2 -0.02 0.03 -0.13 -0.04 1.46 1.30 1qk3D1 LYS 13 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1qk3D1 LYS 13 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1qk3D1 LYS 13 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1qk3D1 LYS 13 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1qk3D1 LYS 13 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1qk3D1 GLY 14 H -0.04 0.13 0.21 -0.55 8.43 8.18 1qk3D1 GLY 14 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.76 1qk3D1 GLY 14 HA3 -0.05 0.10 0.48 -0.51 4.01 4.03 1qk3D1 ARG 15 H -0.08 0.28 -0.24 -0.55 8.46 7.87 1qk3D1 ARG 15 HA -0.15 0.11 0.31 -0.75 4.34 3.85 1qk3D1 ARG 15 HB2 -0.17 0.24 0.14 -0.04 1.90 2.07 1qk3D1 ARG 15 HB3 -0.14 -0.08 -0.01 -0.04 1.80 1.53 1qk3D1 ARG 15 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.51 1qk3D1 ARG 15 HG3 -0.06 -0.06 -0.73 -0.04 1.67 0.78 1qk3D1 ARG 15 HD2 -0.07 -0.02 -0.10 -0.04 3.22 2.98 1qk3D1 ARG 15 HD3 -0.07 0.03 0.07 -0.04 3.22 3.21 1qk3D1 ILE 16 H -0.08 0.20 0.17 -0.55 8.25 7.99 1qk3D1 ILE 16 HA -0.02 0.07 0.75 -0.75 4.18 4.23 1qk3D1 ILE 16 HB 0.03 -0.03 0.17 -0.04 1.89 2.02 1qk3D1 ILE 16 HG12 0.01 0.00 0.01 -0.04 1.49 1.47 1qk3D1 ILE 16 HG13 0.00 0.03 -0.00 -0.04 1.21 1.20 1qk3D1 ILE 16 HG23 0.01 0.03 -0.03 -0.04 0.93 0.89 1qk3D1 ILE 16 HD13 0.08 -0.01 0.02 -0.04 0.88 0.92 1qk3D1 GLU 17 H -0.02 0.07 0.08 -0.55 8.60 8.19 1qk3D1 GLU 17 HA -0.01 0.07 0.33 -0.75 4.29 3.91 1qk3D1 GLU 17 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.06 1qk3D1 GLU 17 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1qk3D1 GLU 17 HG2 -0.02 0.02 0.04 -0.04 2.34 2.35 1qk3D1 GLU 17 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1qk3D1 PRO 18 HA -0.06 0.23 0.42 -0.51 4.44 4.53 1qk3D1 PRO 18 HB2 -0.03 -0.08 -0.44 -0.04 2.28 1.70 1qk3D1 PRO 18 HB3 -0.03 0.01 -0.37 -0.04 2.02 1.59 1qk3D1 PRO 18 HG2 0.04 -0.03 -0.20 -0.04 2.03 1.81 1qk3D1 PRO 18 HG3 0.01 -0.01 -0.19 -0.04 2.03 1.79 1qk3D1 PRO 18 HD2 0.01 0.04 0.11 -0.04 3.68 3.80 1qk3D1 PRO 18 HD3 -0.01 0.16 0.06 -0.04 3.65 3.81 1qk3D1 MET 19 H -0.18 0.49 0.27 -0.55 8.47 8.51 1qk3D1 MET 19 HA 0.02 0.05 0.57 -0.75 4.52 4.40 1qk3D1 MET 19 HB2 -0.13 0.02 0.17 -0.04 2.15 2.16 1qk3D1 MET 19 HB3 -0.25 0.04 0.23 -0.04 2.03 2.01 1qk3D1 MET 19 HG2 0.16 -0.01 -0.36 -0.04 2.63 2.38 1qk3D1 MET 19 HG3 0.07 0.00 0.00 -0.04 2.56 2.59 1qk3D1 MET 19 HE3 0.16 -0.00 -0.04 -0.04 2.10 2.17 1qk3D1 TYR 20 H 0.17 0.14 0.18 -0.55 8.29 8.22 1qk3D1 TYR 20 HA 0.03 0.09 0.65 -0.75 4.56 4.58 1qk3D1 TYR 20 HB2 -0.00 0.08 0.03 -0.04 3.06 3.13 1qk3D1 TYR 20 HB3 -0.00 -0.04 0.16 -0.04 2.98 3.06 1qk3D1 TYR 20 HD2 -0.01 0.00 -0.20 -0.04 7.15 6.90 1qk3D1 TYR 20 HE2 -0.02 -0.05 -0.11 -0.04 6.85 6.63 1qk3D1 ILE 21 H -0.31 0.67 0.32 -0.55 8.25 8.38 1qk3D1 ILE 21 HA -0.05 0.14 0.80 -0.75 4.18 4.32 1qk3D1 ILE 21 HB -0.18 0.02 0.31 -0.04 1.89 2.00 1qk3D1 ILE 21 HG12 0.10 0.06 -0.06 -0.04 1.49 1.54 1qk3D1 ILE 21 HG13 -0.10 -0.08 -0.05 -0.04 1.21 0.94 1qk3D1 ILE 21 HG23 -0.19 0.02 -0.01 -0.04 0.93 0.70 1qk3D1 ILE 21 HD13 0.13 0.01 -0.15 -0.04 0.88 0.84 1qk3D1 PRO 22 HA -0.02 0.03 0.35 -0.51 4.44 4.28 1qk3D1 PRO 22 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.27 1qk3D1 PRO 22 HB3 0.10 -0.01 0.09 -0.04 2.02 2.16 1qk3D1 PRO 22 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1qk3D1 PRO 22 HG3 0.21 0.05 0.02 -0.04 2.03 2.26 1qk3D1 PRO 22 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 1qk3D1 PRO 22 HD3 0.06 0.39 0.28 -0.04 3.65 4.34 1qk3D1 ASP 23 H -0.01 0.08 0.13 -0.55 8.40 8.05 1qk3D1 ASP 23 HA -0.10 -0.05 0.42 -0.75 4.63 4.14 1qk3D1 ASP 23 HB2 -0.01 0.01 0.14 -0.04 2.71 2.82 1qk3D1 ASP 23 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1qk3D1 ASN 24 H -0.10 0.05 0.16 -0.55 8.53 8.10 1qk3D1 ASN 24 HA -0.03 -0.02 0.27 -0.75 4.76 4.22 1qk3D1 ASN 24 HB2 0.04 -0.06 -0.09 -0.04 2.88 2.72 1qk3D1 ASN 24 HB3 0.03 0.12 -0.03 -0.04 2.79 2.86 1qk3D1 ASN 24 HD21 0.12 -0.03 0.01 -0.04 7.03 7.09 1qk3D1 ASN 24 HD22 0.08 0.04 0.05 -0.04 7.74 7.87 1qk3D1 THR 25 H -0.54 0.20 -0.15 -0.55 8.28 7.24 1qk3D1 THR 25 HA -0.20 0.16 0.99 -0.75 4.39 4.58 1qk3D1 THR 25 HB -0.28 0.07 0.03 -0.04 4.32 4.10 1qk3D1 THR 25 HG23 -0.20 -0.02 -0.09 -0.04 1.22 0.87 1qk3D1 PHE 26 H -0.06 0.22 0.18 -0.55 8.34 8.13 1qk3D1 PHE 26 HA -0.08 0.24 0.95 -0.75 4.62 4.98 1qk3D1 PHE 26 HB2 -0.02 -0.05 -0.09 -0.04 3.15 2.95 1qk3D1 PHE 26 HB3 0.01 0.07 0.09 -0.04 3.06 3.19 1qk3D1 PHE 26 HD2 -0.02 0.05 -0.30 -0.04 7.28 6.97 1qk3D1 PHE 26 HE2 -0.03 -0.05 -0.15 -0.04 7.38 7.11 1qk3D1 PHE 26 HZ -0.03 -0.04 -0.09 -0.04 7.32 7.11 1qk3D1 TYR 27 H 0.33 0.80 0.36 -0.55 8.29 9.23 1qk3D1 TYR 27 HA 0.12 0.20 0.92 -0.75 4.56 5.04 1qk3D1 TYR 27 HB2 -0.03 -0.08 -0.00 -0.04 3.06 2.90 1qk3D1 TYR 27 HB3 0.31 0.01 0.05 -0.04 2.98 3.30 1qk3D1 TYR 27 HD2 0.07 0.05 -0.09 -0.04 7.15 7.14 1qk3D1 TYR 27 HE2 0.02 0.07 -0.02 -0.04 6.85 6.88 1qk3D1 ASN 28 H 0.26 0.17 0.14 -0.55 8.53 8.55 1qk3D1 ASN 28 HA 0.12 0.17 0.77 -0.75 4.76 5.06 1qk3D1 ASN 28 HB2 0.09 0.08 0.12 -0.04 2.88 3.13 1qk3D1 ASN 28 HB3 0.13 -0.01 0.18 -0.04 2.79 3.04 1qk3D1 ASN 28 HD21 0.03 0.04 -0.00 -0.04 7.03 7.06 1qk3D1 ASN 28 HD22 0.05 0.04 0.01 -0.04 7.74 7.80 1qk3D1 ALA 29 H 0.10 0.59 0.23 -0.55 8.40 8.77 1qk3D1 ALA 29 HA 0.21 -0.00 0.11 -0.75 4.34 3.90 1qk3D1 ALA 29 HB3 0.08 0.01 -0.27 -0.04 1.41 1.19 1qk3D1 ASP 30 H 0.08 0.08 -0.22 -0.55 8.40 7.79 1qk3D1 ASP 30 HA 0.05 0.12 0.38 -0.75 4.63 4.44 1qk3D1 ASP 30 HB2 0.04 -0.04 0.00 -0.04 2.71 2.67 1qk3D1 ASP 30 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1qk3D1 ASP 31 H 0.10 0.37 -0.43 -0.55 8.40 7.89 1qk3D1 ASP 31 HA -0.13 0.14 0.65 -0.75 4.63 4.54 1qk3D1 ASP 31 HB2 -0.17 0.10 0.05 -0.04 2.71 2.65 1qk3D1 ASP 31 HB3 -0.43 -0.03 0.12 -0.04 2.70 2.32 1qk3D1 PHE 32 H 0.13 0.53 -0.29 -0.55 8.34 8.17 1qk3D1 PHE 32 HA -0.01 0.13 0.90 -0.75 4.62 4.88 1qk3D1 PHE 32 HB2 -0.19 0.06 -0.09 -0.04 3.15 2.89 1qk3D1 PHE 32 HB3 -0.32 -0.05 0.02 -0.04 3.06 2.66 1qk3D1 PHE 32 HD2 -0.11 0.05 -0.08 -0.04 7.28 7.11 1qk3D1 PHE 32 HE2 -0.06 -0.05 -0.06 -0.04 7.38 7.17 1qk3D1 PHE 32 HZ -0.26 0.01 -0.04 -0.04 7.32 6.99 1qk3D1 LEU 33 H 0.26 0.07 0.10 -0.55 8.37 8.26 1qk3D1 LEU 33 HA 0.14 0.15 0.75 -0.75 4.35 4.64 1qk3D1 LEU 33 HB2 0.13 0.01 0.13 -0.04 1.64 1.87 1qk3D1 LEU 33 HB3 0.21 -0.06 0.16 -0.04 1.64 1.91 1qk3D1 LEU 33 HG 0.13 -0.00 -0.18 -0.04 1.64 1.54 1qk3D1 LEU 33 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 1qk3D1 LEU 33 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1qk3D1 VAL 34 H 0.15 0.29 0.16 -0.55 8.24 8.29 1qk3D1 VAL 34 HA 0.36 0.09 0.75 -0.75 4.13 4.58 1qk3D1 VAL 34 HB 0.11 0.03 -0.05 -0.04 2.12 2.16 1qk3D1 VAL 34 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 1qk3D1 VAL 34 HG23 0.28 0.02 -0.33 -0.04 0.95 0.88 1qk3D1 PRO 35 HA 0.10 0.15 0.32 -0.51 4.44 4.51 1qk3D1 PRO 35 HB2 -0.09 -0.17 -0.05 -0.04 2.28 1.92 1qk3D1 PRO 35 HB3 0.19 0.08 0.03 -0.04 2.02 2.28 1qk3D1 PRO 35 HG2 0.17 -0.06 -0.19 -0.04 2.03 1.91 1qk3D1 PRO 35 HG3 0.19 0.24 -0.02 -0.04 2.03 2.40 1qk3D1 PRO 35 HD2 0.15 0.06 0.11 -0.04 3.68 3.97 1qk3D1 PRO 35 HD3 0.35 0.16 0.18 -0.04 3.65 4.29 1qk3D1 PRO 36 HA 0.02 0.11 0.31 -0.51 4.44 4.36 1qk3D1 PRO 36 HB2 0.07 0.01 0.12 -0.04 2.28 2.45 1qk3D1 PRO 36 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 1qk3D1 PRO 36 HG2 0.06 0.05 0.11 -0.04 2.03 2.21 1qk3D1 PRO 36 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 1qk3D1 PRO 36 HD2 0.11 0.07 0.21 -0.04 3.68 4.03 1qk3D1 PRO 36 HD3 0.08 0.18 0.24 -0.04 3.65 4.12 1qk3D1 HIS 37 H 0.22 0.08 -0.17 -0.55 8.41 7.99 1qk3D1 HIS 37 HA 0.04 0.13 0.32 -0.75 4.63 4.36 1qk3D1 HIS 37 HB2 0.04 0.05 0.09 -0.04 3.26 3.41 1qk3D1 HIS 37 HB3 0.03 -0.02 0.07 -0.04 3.20 3.23 1qk3D1 HIS 37 HD2 0.03 -0.05 -0.04 -0.04 6.97 6.86 1qk3D1 HIS 37 HE1 -0.11 0.15 -0.04 -0.04 7.75 7.71 1qk3D1 CYS 38 H -0.41 0.27 -0.32 -0.55 8.50 7.49 1qk3D1 CYS 38 HA -0.14 0.17 0.72 -0.75 4.58 4.57 1qk3D1 CYS 38 HB2 -0.28 0.10 -0.06 -0.04 2.97 2.69 1qk3D1 CYS 38 HB3 -0.30 -0.07 -0.03 -0.04 2.97 2.53 1qk3D1 LYS 39 H -0.08 0.36 -0.14 -0.55 8.42 8.00 1qk3D1 LYS 39 HA -0.06 0.00 0.32 -0.75 4.32 3.83 1qk3D1 LYS 39 HB2 -0.04 0.13 0.10 -0.04 1.87 2.02 1qk3D1 LYS 39 HB3 -0.04 -0.04 -0.01 -0.04 1.79 1.67 1qk3D1 LYS 39 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.29 1qk3D1 LYS 39 HG3 -0.01 0.09 -0.18 -0.04 1.46 1.33 1qk3D1 LYS 39 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1qk3D1 LYS 39 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1qk3D1 LYS 39 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 1qk3D1 LYS 39 HE3 0.04 0.01 -0.09 -0.04 2.99 2.90 1qk3D1 PRO 40 HA -0.20 0.06 0.43 -0.51 4.44 4.23 1qk3D1 PRO 40 HB2 -0.96 0.03 -0.08 -0.04 2.28 1.23 1qk3D1 PRO 40 HB3 -0.32 -0.01 0.07 -0.04 2.02 1.71 1qk3D1 PRO 40 HG2 -0.18 0.06 0.00 -0.04 2.03 1.88 1qk3D1 PRO 40 HG3 -0.14 -0.00 0.01 -0.04 2.03 1.85 1qk3D1 PRO 40 HD2 -0.14 0.24 -0.44 -0.04 3.68 3.30 1qk3D1 PRO 40 HD3 -0.09 0.22 -0.02 -0.04 3.65 3.72 1qk3D1 TYR 41 H -0.12 0.56 -0.38 -0.55 8.29 7.79 1qk3D1 TYR 41 HA 0.00 0.07 0.85 -0.75 4.56 4.73 1qk3D1 TYR 41 HB2 0.01 0.10 -0.05 -0.04 3.06 3.07 1qk3D1 TYR 41 HB3 0.10 -0.21 0.09 -0.04 2.98 2.91 1qk3D1 TYR 41 HD2 -0.07 -0.07 -0.23 -0.04 7.15 6.74 1qk3D1 TYR 41 HE2 -0.00 0.16 0.01 -0.04 6.85 6.98 1qk3D1 ILE 42 H -0.01 0.50 -0.08 -0.55 8.25 8.11 1qk3D1 ILE 42 HA 0.01 0.07 0.87 -0.75 4.18 4.38 1qk3D1 ILE 42 HB -0.08 0.07 -0.03 -0.04 1.89 1.81 1qk3D1 ILE 42 HG12 -0.07 0.00 -0.10 -0.04 1.49 1.28 1qk3D1 ILE 42 HG13 0.08 -0.00 -0.44 -0.04 1.21 0.80 1qk3D1 ILE 42 HG23 0.00 -0.01 -0.31 -0.04 0.93 0.57 1qk3D1 ILE 42 HD13 -0.86 -0.03 -0.16 -0.04 0.88 -0.21 1qk3D1 ASP 43 H -0.04 -0.02 0.18 -0.55 8.40 7.97 1qk3D1 ASP 43 HA -0.01 0.26 0.96 -0.75 4.63 5.09 1qk3D1 ASP 43 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.74 1qk3D1 ASP 43 HB3 -0.03 0.08 -0.12 -0.04 2.70 2.58 1qk3D1 LYS 44 H -0.07 0.03 0.22 -0.55 8.42 8.04 1qk3D1 LYS 44 HA 0.03 0.15 1.06 -0.75 4.32 4.80 1qk3D1 LYS 44 HB2 -0.40 -0.07 0.03 -0.04 1.87 1.38 1qk3D1 LYS 44 HB3 -0.18 0.11 -0.01 -0.04 1.79 1.67 1qk3D1 LYS 44 HG2 -0.04 0.08 -0.08 -0.04 1.46 1.38 1qk3D1 LYS 44 HG3 -0.13 -0.10 -0.31 -0.04 1.46 0.88 1qk3D1 LYS 44 HD2 -0.36 -0.03 -0.08 -0.04 1.69 1.18 1qk3D1 LYS 44 HD3 -0.55 0.02 -0.11 -0.04 1.68 1.01 1qk3D1 LYS 44 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 1qk3D1 LYS 44 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.82 1qk3D1 ILE 45 H 0.14 0.67 0.19 -0.55 8.25 8.70 1qk3D1 ILE 45 HA 0.10 0.14 0.83 -0.75 4.18 4.50 1qk3D1 ILE 45 HB -0.13 -0.00 -0.13 -0.04 1.89 1.59 1qk3D1 ILE 45 HG12 0.16 0.03 -0.19 -0.04 1.49 1.44 1qk3D1 ILE 45 HG13 0.09 -0.07 -0.45 -0.04 1.21 0.74 1qk3D1 ILE 45 HG23 -0.39 0.01 -0.30 -0.04 0.93 0.21 1qk3D1 ILE 45 HD13 -0.33 0.01 -0.18 -0.04 0.88 0.34 1qk3D1 LEU 46 H 0.09 0.47 0.36 -0.55 8.37 8.75 1qk3D1 LEU 46 HA 0.15 0.18 0.86 -0.75 4.35 4.79 1qk3D1 LEU 46 HB2 0.17 -0.10 -0.04 -0.04 1.64 1.62 1qk3D1 LEU 46 HB3 -0.03 -0.05 -0.17 -0.04 1.64 1.35 1qk3D1 LEU 46 HG -0.17 0.03 -0.31 -0.04 1.64 1.15 1qk3D1 LEU 46 HD13 -0.26 0.03 0.03 -0.04 0.93 0.69 1qk3D1 LEU 46 HD23 -0.13 -0.02 -0.18 -0.04 0.89 0.52 1qk3D1 LEU 47 H -0.11 0.34 0.15 -0.55 8.37 8.20 1qk3D1 LEU 47 HA -0.17 0.30 0.74 -0.75 4.35 4.47 1qk3D1 LEU 47 HB2 -0.28 -0.14 0.11 -0.04 1.64 1.29 1qk3D1 LEU 47 HB3 -0.47 0.06 -0.03 -0.04 1.64 1.15 1qk3D1 LEU 47 HG -0.32 -0.11 -0.29 -0.04 1.64 0.88 1qk3D1 LEU 47 HD13 -0.73 -0.00 -0.11 -0.04 0.93 0.05 1qk3D1 LEU 47 HD23 -0.68 0.09 -0.11 -0.04 0.89 0.15 1qk3D1 PRO 48 HA -0.37 0.06 0.50 -0.51 4.44 4.13 1qk3D1 PRO 48 HB2 -0.18 -0.17 0.03 -0.04 2.28 1.92 1qk3D1 PRO 48 HB3 -0.42 0.09 0.08 -0.04 2.02 1.73 1qk3D1 PRO 48 HG2 -0.90 0.11 0.02 -0.04 2.03 1.22 1qk3D1 PRO 48 HG3 -1.21 0.07 -0.03 -0.04 2.03 0.82 1qk3D1 PRO 48 HD2 -0.34 0.12 0.13 -0.04 3.68 3.55 1qk3D1 PRO 48 HD3 -0.50 0.30 -0.13 -0.04 3.65 3.28 1qk3D1 GLY 49 H 0.50 0.20 0.31 -0.55 8.43 8.89 1qk3D1 GLY 49 HA2 -0.07 0.04 0.38 -0.51 4.01 3.85 1qk3D1 GLY 49 HA3 -0.12 0.27 0.49 -0.51 4.01 4.14 1qk3D1 GLY 50 H 0.09 0.08 -0.11 -0.55 8.43 7.95 1qk3D1 GLY 50 HA2 0.06 0.10 0.51 -0.51 4.01 4.18 1qk3D1 GLY 50 HA3 0.07 0.09 0.26 -0.51 4.01 3.92 1qk3D1 LEU 51 H 0.01 0.17 -0.26 -0.55 8.37 7.75 1qk3D1 LEU 51 HA 0.08 0.08 0.52 -0.75 4.35 4.27 1qk3D1 LEU 51 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1qk3D1 LEU 51 HB3 -0.01 0.11 0.09 -0.04 1.64 1.78 1qk3D1 LEU 51 HG 0.39 0.00 -0.16 -0.04 1.64 1.84 1qk3D1 LEU 51 HD13 0.13 0.00 0.03 -0.04 0.93 1.05 1qk3D1 LEU 51 HD23 0.14 0.00 -0.01 -0.04 0.89 0.99 1qk3D1 VAL 52 H 0.06 0.44 -0.17 -0.55 8.24 8.02 1qk3D1 VAL 52 HA 0.40 0.04 0.34 -0.75 4.13 4.16 1qk3D1 VAL 52 HB 0.05 0.19 0.16 -0.04 2.12 2.48 1qk3D1 VAL 52 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.91 1qk3D1 VAL 52 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1qk3D1 LYS 53 H 0.09 0.47 -0.18 -0.55 8.42 8.24 1qk3D1 LYS 53 HA 0.16 -0.02 0.31 -0.75 4.32 4.02 1qk3D1 LYS 53 HB2 0.10 0.08 0.20 -0.04 1.87 2.20 1qk3D1 LYS 53 HB3 0.20 -0.01 0.03 -0.04 1.79 1.96 1qk3D1 LYS 53 HG2 0.14 -0.04 0.03 -0.04 1.46 1.55 1qk3D1 LYS 53 HG3 0.08 0.09 0.08 -0.04 1.46 1.67 1qk3D1 LYS 53 HD2 0.06 -0.05 -0.04 -0.04 1.69 1.62 1qk3D1 LYS 53 HD3 0.08 0.01 0.01 -0.04 1.68 1.74 1qk3D1 LYS 53 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1qk3D1 LYS 53 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1qk3D1 ASP 54 H 0.06 0.52 -0.12 -0.55 8.40 8.31 1qk3D1 ASP 54 HA -0.05 0.01 0.40 -0.75 4.63 4.24 1qk3D1 ASP 54 HB2 0.03 0.09 0.19 -0.04 2.71 2.98 1qk3D1 ASP 54 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 1qk3D1 ARG 55 H 0.02 0.51 -0.17 -0.55 8.46 8.27 1qk3D1 ARG 55 HA -0.12 0.06 0.46 -0.75 4.34 3.98 1qk3D1 ARG 55 HB2 -0.15 0.04 0.17 -0.04 1.90 1.92 1qk3D1 ARG 55 HB3 -0.36 -0.02 0.08 -0.04 1.80 1.46 1qk3D1 ARG 55 HG2 -0.12 0.00 0.05 -0.04 1.67 1.57 1qk3D1 ARG 55 HG3 -0.95 -0.01 0.01 -0.04 1.67 0.68 1qk3D1 ARG 55 HD2 -0.16 -0.04 0.04 -0.04 3.22 3.01 1qk3D1 ARG 55 HD3 -0.21 -0.03 0.06 -0.04 3.22 2.99 1qk3D1 VAL 56 H 0.01 0.63 -0.03 -0.55 8.24 8.30 1qk3D1 VAL 56 HA 0.07 -0.01 0.44 -0.75 4.13 3.88 1qk3D1 VAL 56 HB 0.11 0.11 0.11 -0.04 2.12 2.41 1qk3D1 VAL 56 HG13 0.17 -0.03 -0.19 -0.04 0.97 0.88 1qk3D1 VAL 56 HG23 0.29 0.03 0.00 -0.04 0.95 1.24 1qk3D1 GLU 57 H -0.39 0.69 -0.08 -0.55 8.60 8.27 1qk3D1 GLU 57 HA -0.91 -0.02 0.45 -0.75 4.29 3.06 1qk3D1 GLU 57 HB2 -0.78 0.01 0.10 -0.04 2.09 1.39 1qk3D1 GLU 57 HB3 -0.28 0.14 0.11 -0.04 1.99 1.92 1qk3D1 GLU 57 HG2 -0.18 -0.00 -0.23 -0.04 2.34 1.89 1qk3D1 GLU 57 HG3 -0.32 -0.04 0.03 -0.04 2.34 1.97 1qk3D1 LYS 58 H -0.15 0.51 -0.14 -0.55 8.42 8.08 1qk3D1 LYS 58 HA -0.04 -0.00 0.58 -0.75 4.32 4.09 1qk3D1 LYS 58 HB2 -0.09 0.01 0.14 -0.04 1.87 1.89 1qk3D1 LYS 58 HB3 -0.07 0.11 0.19 -0.04 1.79 1.98 1qk3D1 LYS 58 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.38 1qk3D1 LYS 58 HG3 0.00 0.02 -0.15 -0.04 1.46 1.29 1qk3D1 LYS 58 HD2 0.01 -0.07 0.08 -0.04 1.69 1.68 1qk3D1 LYS 58 HD3 -0.12 -0.02 0.04 -0.04 1.68 1.55 1qk3D1 LYS 58 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.86 1qk3D1 LYS 58 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.90 1qk3D1 LEU 59 H -0.03 0.66 -0.05 -0.55 8.37 8.40 1qk3D1 LEU 59 HA 0.08 0.03 0.43 -0.75 4.35 4.13 1qk3D1 LEU 59 HB2 0.05 0.07 0.09 -0.04 1.64 1.81 1qk3D1 LEU 59 HB3 0.07 -0.08 -0.05 -0.04 1.64 1.54 1qk3D1 LEU 59 HG 0.00 0.24 -0.05 -0.04 1.64 1.79 1qk3D1 LEU 59 HD13 0.18 -0.04 -0.22 -0.04 0.93 0.81 1qk3D1 LEU 59 HD23 0.10 0.01 -0.26 -0.04 0.89 0.70 1qk3D1 ALA 60 H -0.06 0.58 -0.21 -0.55 8.40 8.16 1qk3D1 ALA 60 HA -0.10 -0.02 0.37 -0.75 4.34 3.84 1qk3D1 ALA 60 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1qk3D1 TYR 61 H 0.09 0.51 -0.14 -0.55 8.29 8.20 1qk3D1 TYR 61 HA 0.01 0.00 0.47 -0.75 4.56 4.29 1qk3D1 TYR 61 HB2 -0.04 -0.03 0.11 -0.04 3.06 3.07 1qk3D1 TYR 61 HB3 -0.03 0.13 0.21 -0.04 2.98 3.24 1qk3D1 TYR 61 HD2 -0.00 0.03 -0.10 -0.04 7.15 7.04 1qk3D1 TYR 61 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 1qk3D1 ASP 62 H 0.14 0.55 -0.15 -0.55 8.40 8.40 1qk3D1 ASP 62 HA 0.06 0.02 0.36 -0.75 4.63 4.31 1qk3D1 ASP 62 HB2 0.16 0.06 0.14 -0.04 2.71 3.04 1qk3D1 ASP 62 HB3 0.31 -0.02 0.01 -0.04 2.70 2.96 1qk3D1 ILE 63 H -0.20 0.62 -0.14 -0.55 8.25 7.98 1qk3D1 ILE 63 HA -0.51 0.02 0.42 -0.75 4.18 3.35 1qk3D1 ILE 63 HB -0.24 0.08 0.13 -0.04 1.89 1.82 1qk3D1 ILE 63 HG12 -1.42 -0.06 -0.07 -0.04 1.49 -0.09 1qk3D1 ILE 63 HG13 -1.18 0.05 -0.00 -0.04 1.21 0.04 1qk3D1 ILE 63 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.56 1qk3D1 ILE 63 HD13 -0.27 -0.04 -0.16 -0.04 0.88 0.37 1qk3D1 HIS 64 H -0.00 0.59 -0.17 -0.55 8.41 8.29 1qk3D1 HIS 64 HA 0.02 -0.01 0.16 -0.75 4.63 4.05 1qk3D1 HIS 64 HB2 -0.03 -0.04 0.09 -0.04 3.26 3.24 1qk3D1 HIS 64 HB3 -0.13 0.10 0.18 -0.04 3.20 3.30 1qk3D1 HIS 64 HD2 -0.14 -0.01 -0.16 -0.04 6.97 6.61 1qk3D1 HIS 64 HE1 0.19 0.18 0.01 -0.04 7.75 8.09 1qk3D1 ARG 65 H -0.14 0.46 -0.28 -0.55 8.46 7.94 1qk3D1 ARG 65 HA -0.17 -0.00 0.36 -0.75 4.34 3.77 1qk3D1 ARG 65 HB2 -0.43 0.03 0.09 -0.04 1.90 1.54 1qk3D1 ARG 65 HB3 -0.15 0.11 0.08 -0.04 1.80 1.79 1qk3D1 ARG 65 HG2 -0.08 0.03 -0.14 -0.04 1.67 1.44 1qk3D1 ARG 65 HG3 -0.15 -0.05 0.01 -0.04 1.67 1.45 1qk3D1 ARG 65 HD2 -0.27 -0.04 -0.03 -0.04 3.22 2.85 1qk3D1 ARG 65 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1qk3D1 THR 66 H -0.07 0.44 -0.14 -0.55 8.28 7.96 1qk3D1 THR 66 HA -0.10 0.04 0.44 -0.75 4.39 4.02 1qk3D1 THR 66 HB -0.05 0.00 0.05 -0.04 4.32 4.27 1qk3D1 THR 66 HG23 0.21 0.12 0.09 -0.04 1.22 1.59 1qk3D1 TYR 67 H 0.01 0.46 -0.28 -0.55 8.29 7.93 1qk3D1 TYR 67 HA -0.10 0.14 0.61 -0.75 4.56 4.45 1qk3D1 TYR 67 HB2 -0.08 0.07 -0.08 -0.04 3.06 2.93 1qk3D1 TYR 67 HB3 -0.08 -0.04 -0.03 -0.04 2.98 2.79 1qk3D1 TYR 67 HD2 -0.15 0.10 -0.12 -0.04 7.15 6.94 1qk3D1 TYR 67 HE2 0.04 -0.06 -0.16 -0.04 6.85 6.63 1qk3D1 PHE 68 H 0.04 0.30 -0.38 -0.55 8.34 7.74 1qk3D1 PHE 68 HA -0.20 -0.01 0.41 -0.75 4.62 4.06 1qk3D1 PHE 68 HB2 -0.30 0.10 0.12 -0.04 3.15 3.03 1qk3D1 PHE 68 HB3 -0.12 0.03 0.08 -0.04 3.06 3.00 1qk3D1 PHE 68 HD2 -0.17 0.04 -0.09 -0.04 7.28 7.02 1qk3D1 PHE 68 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 1qk3D1 PHE 68 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 1qk3D1 GLY 69 H -0.78 0.14 0.19 -0.55 8.43 7.43 1qk3D1 GLY 69 HA2 -0.54 -0.06 0.34 -0.51 4.01 3.23 1qk3D1 GLY 69 HA3 -0.36 0.06 0.41 -0.51 4.01 3.61 1qk3D1 GLU 70 H -0.12 0.53 -0.24 -0.55 8.60 8.23 1qk3D1 GLU 70 HA 0.01 0.10 0.92 -0.75 4.29 4.56 1qk3D1 GLU 70 HB2 -0.02 0.14 -0.05 -0.04 2.09 2.12 1qk3D1 GLU 70 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1qk3D1 GLU 70 HG2 -0.05 0.16 -0.29 -0.04 2.34 2.12 1qk3D1 GLU 70 HG3 -0.17 -0.08 -0.07 -0.04 2.34 1.98 1qk3D1 GLU 71 H 0.13 0.08 0.15 -0.55 8.60 8.42 1qk3D1 GLU 71 HA 0.08 0.19 0.63 -0.75 4.29 4.44 1qk3D1 GLU 71 HB2 0.14 0.02 0.13 -0.04 2.09 2.33 1qk3D1 GLU 71 HB3 0.21 -0.05 0.19 -0.04 1.99 2.29 1qk3D1 GLU 71 HG2 0.26 -0.03 -0.24 -0.04 2.34 2.28 1qk3D1 GLU 71 HG3 0.32 0.07 -0.02 -0.04 2.34 2.67 1qk3D1 LEU 72 H 0.05 0.24 0.12 -0.55 8.37 8.24 1qk3D1 LEU 72 HA 0.02 0.22 0.92 -0.75 4.35 4.75 1qk3D1 LEU 72 HB2 -0.22 0.12 -0.15 -0.04 1.64 1.34 1qk3D1 LEU 72 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1qk3D1 LEU 72 HG -0.15 -0.08 -0.46 -0.04 1.64 0.90 1qk3D1 LEU 72 HD13 -0.89 0.01 -0.20 -0.04 0.93 -0.19 1qk3D1 LEU 72 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.37 1qk3D1 HIS 73 H 0.18 0.67 0.26 -0.55 8.41 8.98 1qk3D1 HIS 73 HA 0.36 0.17 1.01 -0.75 4.63 5.42 1qk3D1 HIS 73 HB2 0.17 0.08 0.10 -0.04 3.26 3.57 1qk3D1 HIS 73 HB3 0.34 -0.07 -0.10 -0.04 3.20 3.33 1qk3D1 HIS 73 HD2 0.13 0.03 -0.18 -0.04 6.97 6.91 1qk3D1 HIS 73 HE1 -0.88 -0.02 -0.07 -0.04 7.75 6.73 1qk3D1 ILE 74 H 0.27 0.77 0.30 -0.55 8.25 9.05 1qk3D1 ILE 74 HA 0.05 0.21 1.00 -0.75 4.18 4.68 1qk3D1 ILE 74 HB 0.09 -0.03 0.14 -0.04 1.89 2.05 1qk3D1 ILE 74 HG12 -0.16 0.00 -0.17 -0.04 1.49 1.12 1qk3D1 ILE 74 HG13 -0.04 0.05 -0.20 -0.04 1.21 0.97 1qk3D1 ILE 74 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.73 1qk3D1 ILE 74 HD13 -0.56 -0.01 -0.13 -0.04 0.88 0.13 1qk3D1 ILE 75 H 0.02 0.71 0.36 -0.55 8.25 8.80 1qk3D1 ILE 75 HA 0.01 0.16 0.78 -0.75 4.18 4.38 1qk3D1 ILE 75 HB -0.09 -0.02 0.12 -0.04 1.89 1.86 1qk3D1 ILE 75 HG12 -0.22 -0.00 -0.21 -0.04 1.49 1.02 1qk3D1 ILE 75 HG13 -0.32 0.05 -0.23 -0.04 1.21 0.68 1qk3D1 ILE 75 HG23 -0.12 -0.04 -0.31 -0.04 0.93 0.42 1qk3D1 ILE 75 HD13 -0.85 -0.00 -0.13 -0.04 0.88 -0.14 1qk3D1 CYS 76 H -0.33 0.83 0.41 -0.55 8.50 8.87 1qk3D1 CYS 76 HA -0.32 0.13 0.97 -0.75 4.58 4.61 1qk3D1 CYS 76 HB2 -2.86 -0.01 0.09 -0.04 2.97 0.15 1qk3D1 CYS 76 HB3 -0.89 0.03 0.28 -0.04 2.97 2.35 1qk3D1 ILE 77 H -0.13 0.49 0.31 -0.55 8.25 8.37 1qk3D1 ILE 77 HA -0.20 0.12 0.64 -0.75 4.18 3.99 1qk3D1 ILE 77 HB -0.09 0.10 0.22 -0.04 1.89 2.07 1qk3D1 ILE 77 HG12 -0.23 0.04 -0.07 -0.04 1.49 1.19 1qk3D1 ILE 77 HG13 -0.28 -0.06 -0.10 -0.04 1.21 0.73 1qk3D1 ILE 77 HG23 -0.13 -0.05 -0.14 -0.04 0.93 0.57 1qk3D1 ILE 77 HD13 -0.89 0.01 -0.11 -0.04 0.88 -0.16 1qk3D1 LEU 78 H -0.07 0.51 0.31 -0.55 8.37 8.57 1qk3D1 LEU 78 HA -0.02 0.22 0.72 -0.75 4.35 4.52 1qk3D1 LEU 78 HB2 -0.00 -0.03 0.26 -0.04 1.64 1.82 1qk3D1 LEU 78 HB3 0.00 -0.02 0.17 -0.04 1.64 1.75 1qk3D1 LEU 78 HG 0.00 0.11 -0.06 -0.04 1.64 1.65 1qk3D1 LEU 78 HD13 0.04 -0.03 -0.19 -0.04 0.93 0.71 1qk3D1 LEU 78 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1qk3D1 LYS 79 H -0.00 0.38 -0.15 -0.55 8.42 8.10 1qk3D1 LYS 79 HA 0.04 0.12 0.80 -0.75 4.32 4.52 1qk3D1 LYS 79 HB2 0.04 -0.02 0.11 -0.04 1.87 1.95 1qk3D1 LYS 79 HB3 0.06 -0.03 0.03 -0.04 1.79 1.80 1qk3D1 LYS 79 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 1qk3D1 LYS 79 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 1qk3D1 LYS 79 HD2 0.08 -0.06 -0.02 -0.04 1.69 1.65 1qk3D1 LYS 79 HD3 0.08 -0.02 0.03 -0.04 1.68 1.73 1qk3D1 LYS 79 HE2 0.05 0.11 0.05 -0.04 2.99 3.16 1qk3D1 LYS 79 HE3 0.06 0.01 -0.04 -0.04 2.99 2.98 1qk3D1 GLY 80 H 0.06 0.08 0.15 -0.55 8.43 8.18 1qk3D1 GLY 80 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 1qk3D1 GLY 80 HA3 0.07 -0.04 0.46 -0.51 4.01 3.99 1qk3D1 SER 81 H 0.03 0.10 0.26 -0.55 8.46 8.30 1qk3D1 SER 81 HA 0.02 0.08 0.41 -0.75 4.49 4.25 1qk3D1 SER 81 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1qk3D1 SER 81 HB3 0.00 0.10 0.13 -0.04 3.93 4.11 1qk3D1 ARG 82 H 0.03 0.16 0.16 -0.55 8.46 8.26 1qk3D1 ARG 82 HA 0.06 0.26 0.70 -0.75 4.34 4.60 1qk3D1 GLY 83 H 0.02 0.09 -0.18 -0.55 8.43 7.81 1qk3D1 GLY 83 HA2 0.04 0.10 0.30 -0.51 4.01 3.94 1qk3D1 GLY 83 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 1qk3D1 PHE 84 H 0.14 0.15 -0.12 -0.55 8.34 7.96 1qk3D1 PHE 84 HA -0.01 0.07 0.34 -0.75 4.62 4.27 1qk3D1 PHE 84 HB2 -0.06 0.00 0.12 -0.04 3.15 3.17 1qk3D1 PHE 84 HB3 0.01 -0.00 0.06 -0.04 3.06 3.09 1qk3D1 PHE 84 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.16 1qk3D1 PHE 84 HE2 0.05 0.08 -0.25 -0.04 7.38 7.23 1qk3D1 PHE 84 HZ 0.05 0.10 -0.26 -0.04 7.32 7.16 1qk3D1 PHE 85 H 0.17 0.12 -0.25 -0.55 8.34 7.83 1qk3D1 PHE 85 HA -0.42 0.04 0.26 -0.75 4.62 3.75 1qk3D1 PHE 85 HB2 -0.07 -0.00 0.05 -0.04 3.15 3.09 1qk3D1 PHE 85 HB3 -0.02 0.14 0.10 -0.04 3.06 3.24 1qk3D1 PHE 85 HD2 -0.04 0.00 -0.11 -0.04 7.28 7.10 1qk3D1 PHE 85 HE2 0.03 0.03 -0.16 -0.04 7.38 7.25 1qk3D1 PHE 85 HZ -0.18 0.01 -0.03 -0.04 7.32 7.07 1qk3D1 ASN 86 H 0.11 0.45 -0.21 -0.55 8.53 8.34 1qk3D1 ASN 86 HA -0.11 0.04 0.36 -0.75 4.76 4.30 1qk3D1 ASN 86 HB2 0.03 0.09 0.10 -0.04 2.88 3.06 1qk3D1 ASN 86 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.72 1qk3D1 ASN 86 HD21 0.11 -0.05 -0.09 -0.04 7.03 6.95 1qk3D1 ASN 86 HD22 0.07 -0.06 -0.16 -0.04 7.74 7.55 1qk3D1 LEU 87 H -0.05 0.42 -0.11 -0.55 8.37 8.09 1qk3D1 LEU 87 HA -0.07 0.03 0.39 -0.75 4.35 3.94 1qk3D1 LEU 87 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 1qk3D1 LEU 87 HB3 0.07 0.08 0.11 -0.04 1.64 1.87 1qk3D1 LEU 87 HG 0.25 0.01 -0.19 -0.04 1.64 1.67 1qk3D1 LEU 87 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.91 1qk3D1 LEU 87 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1qk3D1 LEU 88 H -0.26 0.51 -0.12 -0.55 8.37 7.95 1qk3D1 LEU 88 HA -0.04 0.03 0.36 -0.75 4.35 3.95 1qk3D1 LEU 88 HB2 -0.66 -0.01 0.02 -0.04 1.64 0.95 1qk3D1 LEU 88 HB3 -0.54 0.09 0.07 -0.04 1.64 1.22 1qk3D1 LEU 88 HG -0.30 0.01 -0.21 -0.04 1.64 1.10 1qk3D1 LEU 88 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.73 1qk3D1 LEU 88 HD23 -0.31 -0.00 -0.14 -0.04 0.89 0.39 1qk3D1 ILE 89 H -0.42 0.59 -0.16 -0.55 8.25 7.71 1qk3D1 ILE 89 HA -0.37 0.01 0.33 -0.75 4.18 3.40 1qk3D1 ILE 89 HB -0.38 0.10 0.12 -0.04 1.89 1.69 1qk3D1 ILE 89 HG12 -1.11 0.11 0.04 -0.04 1.49 0.49 1qk3D1 ILE 89 HG13 -1.19 -0.06 -0.06 -0.04 1.21 -0.14 1qk3D1 ILE 89 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1qk3D1 ILE 89 HD13 -0.50 -0.01 -0.09 -0.04 0.88 0.25 1qk3D1 ASP 90 H -0.16 0.54 -0.17 -0.55 8.40 8.07 1qk3D1 ASP 90 HA -0.08 0.01 0.46 -0.75 4.63 4.27 1qk3D1 ASP 90 HB2 -0.23 0.16 0.18 -0.04 2.71 2.78 1qk3D1 ASP 90 HB3 -0.25 -0.06 -0.02 -0.04 2.70 2.33 1qk3D1 TYR 91 H -0.01 0.46 -0.16 -0.55 8.29 8.03 1qk3D1 TYR 91 HA -0.02 0.02 0.51 -0.75 4.56 4.31 1qk3D1 TYR 91 HB2 -0.06 0.12 0.13 -0.04 3.06 3.20 1qk3D1 TYR 91 HB3 -0.03 -0.02 0.01 -0.04 2.98 2.91 1qk3D1 TYR 91 HD2 -0.02 0.05 -0.04 -0.04 7.15 7.10 1qk3D1 TYR 91 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1qk3D1 LEU 92 H -0.02 0.56 -0.04 -0.55 8.37 8.31 1qk3D1 LEU 92 HA -0.00 0.02 0.40 -0.75 4.35 4.02 1qk3D1 LEU 92 HB2 -0.32 0.06 0.11 -0.04 1.64 1.44 1qk3D1 LEU 92 HB3 -0.30 -0.01 -0.03 -0.04 1.64 1.26 1qk3D1 LEU 92 HG -0.19 0.08 0.04 -0.04 1.64 1.53 1qk3D1 LEU 92 HD13 -0.54 -0.02 -0.14 -0.04 0.93 0.19 1qk3D1 LEU 92 HD23 -0.12 -0.00 0.00 -0.04 0.89 0.73 1qk3D1 ALA 93 H 0.07 0.65 -0.22 -0.55 8.40 8.35 1qk3D1 ALA 93 HA 0.16 0.03 0.45 -0.75 4.34 4.23 1qk3D1 ALA 93 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1qk3D1 THR 94 H 0.01 0.44 -0.15 -0.55 8.28 8.03 1qk3D1 THR 94 HA -0.04 0.03 0.51 -0.75 4.39 4.13 1qk3D1 THR 94 HB 0.07 0.10 0.20 -0.04 4.32 4.65 1qk3D1 THR 94 HG23 0.13 -0.03 -0.06 -0.04 1.22 1.23 1qk3D1 ILE 95 H 0.03 0.60 -0.05 -0.55 8.25 8.28 1qk3D1 ILE 95 HA 0.01 -0.03 0.39 -0.75 4.18 3.80 1qk3D1 ILE 95 HB -0.11 0.11 0.12 -0.04 1.89 1.96 1qk3D1 ILE 95 HG12 0.02 -0.08 0.01 -0.04 1.49 1.41 1qk3D1 ILE 95 HG13 0.06 0.23 0.09 -0.04 1.21 1.55 1qk3D1 ILE 95 HG23 -0.56 -0.00 -0.08 -0.04 0.93 0.25 1qk3D1 ILE 95 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 1qk3D1 GLN 96 H 0.01 0.58 -0.16 -0.55 8.47 8.36 1qk3D1 GLN 96 HA 0.09 0.10 0.38 -0.75 4.36 4.17 1qk3D1 GLN 96 HB2 0.19 -0.02 0.10 -0.04 2.15 2.38 1qk3D1 GLN 96 HB3 0.05 0.10 0.17 -0.04 2.02 2.30 1qk3D1 GLN 96 HG2 -0.09 0.01 -0.26 -0.04 2.40 2.01 1qk3D1 GLN 96 HG3 0.00 0.04 -0.06 -0.04 2.39 2.33 1qk3D1 GLN 96 HE21 -0.86 -0.03 -0.00 -0.04 6.97 6.04 1qk3D1 GLN 96 HE22 -0.26 0.04 -0.01 -0.04 7.69 7.42 1qk3D1 LYS 97 H -0.15 0.37 -0.41 -0.55 8.42 7.68 1qk3D1 LYS 97 HA -0.25 -0.02 0.35 -0.75 4.32 3.65 1qk3D1 LYS 97 HB2 -0.31 0.22 0.23 -0.04 1.87 1.96 1qk3D1 LYS 97 HB3 -1.15 -0.02 -0.01 -0.04 1.79 0.57 1qk3D1 LYS 97 HG2 -0.44 -0.07 0.04 -0.04 1.46 0.95 1qk3D1 LYS 97 HG3 -0.24 -0.03 0.05 -0.04 1.46 1.20 1qk3D1 LYS 97 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 1qk3D1 LYS 97 HD3 -0.24 0.03 0.05 -0.04 1.68 1.48 1qk3D1 LYS 97 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1qk3D1 LYS 97 HE3 -0.10 -0.02 -0.00 -0.04 2.99 2.83 1qk3D1 TYR 98 H -0.12 0.33 -0.33 -0.55 8.29 7.62 1qk3D1 TYR 98 HA 0.01 0.20 1.13 -0.75 4.56 5.14 1qk3D1 TYR 98 HB2 -0.01 0.02 0.06 -0.04 3.06 3.09 1qk3D1 TYR 98 HB3 0.00 -0.09 0.02 -0.04 2.98 2.87 1qk3D1 TYR 98 HD2 -0.00 0.04 -0.00 -0.04 7.15 7.14 1qk3D1 TYR 98 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.74 1qk3D1 SER 99 H 0.05 0.76 0.22 -0.55 8.46 8.94 1qk3D1 SER 99 HA 0.10 0.01 0.73 -0.75 4.49 4.57 1qk3D1 SER 99 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1qk3D1 SER 99 HB3 -0.21 0.08 0.15 -0.04 3.93 3.91 1qk3D1 GLY 100 H 0.14 0.16 0.20 -0.55 8.43 8.39 1qk3D1 GLY 100 HA2 0.30 -0.02 0.24 -0.51 4.01 4.01 1qk3D1 GLY 100 HA3 0.52 0.19 0.65 -0.51 4.01 4.86 1qk3D1 ARG 101 H 0.11 0.23 -0.31 -0.55 8.46 7.94 1qk3D1 ARG 101 HA 0.03 0.16 0.18 -0.75 4.34 3.95 1qk3D1 ARG 101 HB2 0.04 0.15 -0.04 -0.04 1.90 2.00 1qk3D1 ARG 101 HB3 0.06 -0.12 0.06 -0.04 1.80 1.76 1qk3D1 ARG 101 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 1qk3D1 ARG 101 HG3 -0.03 0.07 0.08 -0.04 1.67 1.75 1qk3D1 ARG 101 HD2 0.04 0.20 0.15 -0.04 3.22 3.56 1qk3D1 ARG 101 HD3 0.06 -0.11 0.02 -0.04 3.22 3.15 1qk3D1 GLU 102 H 0.08 -0.01 -0.33 -0.55 8.60 7.79 1qk3D1 GLU 102 HA 0.03 0.13 0.78 -0.75 4.29 4.47 1qk3D1 SER 103 H 0.01 0.56 0.15 -0.55 8.46 8.63 1qk3D1 SER 103 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 1qk3D1 SER 103 HB2 0.04 0.27 -0.02 -0.04 3.95 4.20 1qk3D1 SER 103 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.79 1qk3D1 SER 104 H -0.02 0.16 0.07 -0.55 8.46 8.13 1qk3D1 SER 104 HA -0.02 0.18 0.62 -0.75 4.49 4.51 1qk3D1 SER 104 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 1qk3D1 SER 104 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1qk3D1 VAL 105 H -0.05 0.07 -0.83 -0.55 8.24 6.87 1qk3D1 VAL 105 HA -0.12 0.08 0.39 -0.75 4.13 3.72 1qk3D1 VAL 105 HB -0.07 0.09 -0.01 -0.04 2.12 2.10 1qk3D1 VAL 105 HG13 -0.11 0.01 -0.10 -0.04 0.97 0.72 1qk3D1 VAL 105 HG23 -0.30 -0.04 -0.00 -0.04 0.95 0.56 1qk3D1 PRO 106 HA -0.08 0.07 0.52 -0.51 4.44 4.44 1qk3D1 PRO 106 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1qk3D1 PRO 106 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 1qk3D1 PRO 106 HG2 0.03 -0.07 -0.01 -0.04 2.03 1.95 1qk3D1 PRO 106 HG3 0.02 0.01 0.08 -0.04 2.03 2.11 1qk3D1 PRO 106 HD2 -0.06 0.05 0.00 -0.04 3.68 3.63 1qk3D1 PRO 106 HD3 -0.04 0.38 0.41 -0.04 3.65 4.36 1qk3D1 PRO 107 HA -0.17 0.06 0.36 -0.51 4.44 4.18 1qk3D1 PRO 107 HB2 -0.47 0.04 0.02 -0.04 2.28 1.82 1qk3D1 PRO 107 HB3 -0.26 0.03 0.07 -0.04 2.02 1.83 1qk3D1 PRO 107 HG2 -0.33 -0.02 0.06 -0.04 2.03 1.70 1qk3D1 PRO 107 HG3 -0.21 0.02 0.07 -0.04 2.03 1.87 1qk3D1 PRO 107 HD2 -0.18 0.01 0.20 -0.04 3.68 3.67 1qk3D1 PRO 107 HD3 -0.13 0.27 0.23 -0.04 3.65 3.98 1qk3D1 PHE 108 H -0.27 0.04 0.12 -0.55 8.34 7.67 1qk3D1 PHE 108 HA -0.16 0.12 0.47 -0.75 4.62 4.29 1qk3D1 PHE 108 HB2 -0.10 0.05 0.05 -0.04 3.15 3.10 1qk3D1 PHE 108 HB3 -0.10 0.02 0.09 -0.04 3.06 3.02 1qk3D1 PHE 108 HD2 -0.08 0.05 -0.28 -0.04 7.28 6.94 1qk3D1 PHE 108 HE2 -0.10 -0.01 -0.26 -0.04 7.38 6.97 1qk3D1 PHE 108 HZ -0.12 0.00 -0.08 -0.04 7.32 7.09 1qk3D1 PHE 109 H 0.18 0.66 0.42 -0.55 8.34 9.04 1qk3D1 PHE 109 HA -0.09 0.15 0.96 -0.75 4.62 4.89 1qk3D1 PHE 109 HB2 -0.27 -0.01 0.16 -0.04 3.15 2.99 1qk3D1 PHE 109 HB3 -0.14 -0.01 -0.03 -0.04 3.06 2.83 1qk3D1 PHE 109 HD2 -0.28 0.00 -0.02 -0.04 7.28 6.94 1qk3D1 PHE 109 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 1qk3D1 PHE 109 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.22 1qk3D1 GLU 110 H 0.05 0.16 0.17 -0.55 8.60 8.43 1qk3D1 GLU 110 HA 0.15 0.26 0.99 -0.75 4.29 4.93 1qk3D1 GLU 110 HB2 0.12 -0.03 0.08 -0.04 2.09 2.21 1qk3D1 GLU 110 HB3 0.18 -0.01 0.05 -0.04 1.99 2.16 1qk3D1 GLU 110 HG2 0.26 0.03 -0.13 -0.04 2.34 2.46 1qk3D1 GLU 110 HG3 0.22 0.03 -0.11 -0.04 2.34 2.43 1qk3D1 HIS 111 H -0.00 0.59 0.40 -0.55 8.41 8.85 1qk3D1 HIS 111 HA -0.01 0.17 0.81 -0.75 4.63 4.85 1qk3D1 HIS 111 HB2 0.18 -0.07 -0.11 -0.04 3.26 3.22 1qk3D1 HIS 111 HB3 0.22 -0.01 -0.01 -0.04 3.20 3.36 1qk3D1 HIS 111 HD2 0.35 0.00 -0.39 -0.04 6.97 6.88 1qk3D1 HIS 111 HE1 -0.04 0.01 -0.11 -0.04 7.75 7.57 1qk3D1 TYR 112 H 0.20 0.25 0.14 -0.55 8.29 8.33 1qk3D1 TYR 112 HA -0.08 0.24 1.08 -0.75 4.56 5.04 1qk3D1 TYR 112 HB2 0.01 -0.02 0.12 -0.04 3.06 3.13 1qk3D1 TYR 112 HB3 -0.06 0.02 0.04 -0.04 2.98 2.94 1qk3D1 TYR 112 HD2 -0.11 0.02 -0.02 -0.04 7.15 7.00 1qk3D1 TYR 112 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 1qk3D1 VAL 113 H -0.02 0.61 0.23 -0.55 8.24 8.51 1qk3D1 VAL 113 HA 0.10 0.16 0.96 -0.75 4.13 4.59 1qk3D1 VAL 113 HB -0.07 -0.03 -0.04 -0.04 2.12 1.95 1qk3D1 VAL 113 HG13 0.14 -0.03 -0.17 -0.04 0.97 0.87 1qk3D1 VAL 113 HG23 0.21 0.01 -0.23 -0.04 0.95 0.90 1qk3D1 ARG 114 H 0.07 0.16 0.18 -0.55 8.46 8.31 1qk3D1 ARG 114 HA 0.01 0.12 1.01 -0.75 4.34 4.73 1qk3D1 LEU 115 H 0.03 0.21 0.21 -0.55 8.37 8.26 1qk3D1 LEU 115 HA 0.09 0.36 1.06 -0.75 4.35 5.11 1qk3D1 LEU 115 HB2 0.05 -0.04 -0.01 -0.04 1.64 1.60 1qk3D1 LEU 115 HB3 0.10 0.00 -0.05 -0.04 1.64 1.65 1qk3D1 LEU 115 HG -0.07 -0.06 -0.20 -0.04 1.64 1.27 1qk3D1 LEU 115 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1qk3D1 LEU 115 HD23 0.03 0.05 -0.24 -0.04 0.89 0.69 1qk3D1 LYS 116 H 0.09 0.63 0.35 -0.55 8.42 8.94 1qk3D1 LYS 116 HA 0.08 0.11 0.90 -0.75 4.32 4.65 1qk3D1 SER 117 H 0.10 0.11 0.17 -0.55 8.46 8.29 1qk3D1 SER 117 HA 0.16 0.21 0.76 -0.75 4.49 4.87 1qk3D1 SER 117 HB2 0.11 0.01 0.09 -0.04 3.95 4.13 1qk3D1 SER 117 HB3 0.11 -0.04 0.12 -0.04 3.93 4.08 1qk3D1 TYR 118 H 0.22 0.53 0.32 -0.55 8.29 8.81 1qk3D1 TYR 118 HA 0.05 0.11 0.71 -0.75 4.56 4.67 1qk3D1 TYR 118 HB2 0.05 0.05 -0.34 -0.04 3.06 2.78 1qk3D1 TYR 118 HB3 0.05 -0.04 -0.20 -0.04 2.98 2.75 1qk3D1 TYR 118 HD2 0.03 -0.02 -0.22 -0.04 7.15 6.90 1qk3D1 TYR 118 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 1qk3D1 GLN 119 H -0.40 0.20 0.06 -0.55 8.47 7.78 1qk3D1 GLN 119 HA -0.03 0.16 0.70 -0.75 4.36 4.44 1qk3D1 GLN 119 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.97 1qk3D1 GLN 119 HB3 -0.17 -0.01 0.14 -0.04 2.02 1.94 1qk3D1 GLN 119 HG2 -0.06 0.07 -0.10 -0.04 2.40 2.27 1qk3D1 GLN 119 HG3 -0.02 0.18 -0.12 -0.04 2.39 2.39 1qk3D1 GLN 119 HE21 -0.02 -0.08 0.04 -0.04 6.97 6.87 1qk3D1 GLN 119 HE22 -0.01 0.49 0.16 -0.04 7.69 8.29 1qk3D1 ASN 120 H 0.04 0.31 0.04 -0.55 8.53 8.38 1qk3D1 ASN 120 HA 0.10 0.07 0.35 -0.75 4.76 4.53 1qk3D1 ASP 121 H 0.07 0.14 0.06 -0.55 8.40 8.12 1qk3D1 ASP 121 HA -0.00 0.20 0.64 -0.75 4.63 4.71 1qk3D1 ASP 121 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 1qk3D1 ASP 121 HB3 0.04 -0.02 0.23 -0.04 2.70 2.91 1qk3D1 ASN 122 H 0.01 0.41 -0.08 -0.55 8.53 8.32 1qk3D1 ASN 122 HA 0.02 0.22 0.71 -0.75 4.76 4.95 1qk3D1 ASN 122 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 1qk3D1 ASN 122 HB3 0.03 0.11 -0.14 -0.04 2.79 2.75 1qk3D1 ASN 122 HD21 0.05 0.04 -0.05 -0.04 7.03 7.03 1qk3D1 ASN 122 HD22 0.04 0.08 -0.08 -0.04 7.74 7.74 1qk3D1 SER 123 H 0.01 0.18 0.13 -0.55 8.46 8.24 1qk3D1 SER 123 HA 0.01 0.16 0.35 -0.75 4.49 4.25 1qk3D1 SER 123 HB2 0.01 0.05 0.12 -0.04 3.95 4.08 1qk3D1 SER 123 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1qk3D1 THR 124 H 0.02 -0.05 -0.30 -0.55 8.28 7.40 1qk3D1 THR 124 HA 0.01 0.23 0.77 -0.75 4.39 4.65 1qk3D1 THR 124 HB 0.02 0.05 0.04 -0.04 4.32 4.39 1qk3D1 THR 124 HG23 0.02 0.00 -0.03 -0.04 1.22 1.18 1qk3D1 GLY 125 H 0.01 0.06 -0.15 -0.55 8.43 7.81 1qk3D1 GLY 125 HA2 -0.00 0.14 0.28 -0.51 4.01 3.92 1qk3D1 GLY 125 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 1qk3D1 GLN 126 H 0.04 -0.08 -0.20 -0.55 8.47 7.67 1qk3D1 GLN 126 HA 0.03 0.11 0.50 -0.75 4.36 4.25 1qk3D1 GLN 126 HB2 0.08 -0.06 0.04 -0.04 2.15 2.17 1qk3D1 GLN 126 HB3 0.11 0.07 0.06 -0.04 2.02 2.22 1qk3D1 GLN 126 HG2 0.03 0.04 -0.03 -0.04 2.40 2.39 1qk3D1 GLN 126 HG3 0.03 -0.02 -0.14 -0.04 2.39 2.22 1qk3D1 GLN 126 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 1qk3D1 GLN 126 HE22 0.05 -0.08 -0.01 -0.04 7.69 7.60 1qk3D1 LEU 127 H 0.06 0.06 0.19 -0.55 8.37 8.13 1qk3D1 LEU 127 HA 0.11 0.17 0.51 -0.75 4.35 4.40 1qk3D1 LEU 127 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.61 1qk3D1 LEU 127 HB3 0.16 0.01 0.07 -0.04 1.64 1.84 1qk3D1 LEU 127 HG -0.00 0.01 0.11 -0.04 1.64 1.72 1qk3D1 LEU 127 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.84 1qk3D1 LEU 127 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1qk3D1 THR 128 H 0.23 0.45 0.41 -0.55 8.28 8.81 1qk3D1 THR 128 HA 0.17 0.05 0.50 -0.75 4.39 4.36 1qk3D1 THR 128 HB 0.13 0.09 -0.13 -0.04 4.32 4.38 1qk3D1 THR 128 HG23 0.19 0.05 -0.16 -0.04 1.22 1.26 1qk3D1 VAL 129 H 0.05 0.21 0.16 -0.55 8.24 8.12 1qk3D1 VAL 129 HA 0.15 0.26 1.10 -0.75 4.13 4.89 1qk3D1 VAL 129 HB 0.11 -0.10 -0.11 -0.04 2.12 1.98 1qk3D1 VAL 129 HG13 0.13 0.01 -0.40 -0.04 0.97 0.66 1qk3D1 VAL 129 HG23 0.15 0.02 -0.10 -0.04 0.95 0.98 1qk3D1 LEU 130 H 0.10 0.65 0.35 -0.55 8.37 8.92 1qk3D1 LEU 130 HA -0.03 0.14 0.83 -0.75 4.35 4.54 1qk3D1 LEU 130 HB2 0.03 -0.00 0.09 -0.04 1.64 1.72 1qk3D1 LEU 130 HB3 -0.05 0.05 -0.00 -0.04 1.64 1.60 1qk3D1 LEU 130 HG 0.04 -0.01 -0.25 -0.04 1.64 1.38 1qk3D1 LEU 130 HD13 -0.39 -0.00 -0.10 -0.04 0.93 0.40 1qk3D1 LEU 130 HD23 -0.43 0.04 -0.13 -0.04 0.89 0.33 1qk3D1 SER 131 H 0.01 0.18 0.13 -0.55 8.46 8.23 1qk3D1 SER 131 HA 0.13 0.30 1.12 -0.75 4.49 5.29 1qk3D1 SER 131 HB2 0.34 -0.04 0.09 -0.04 3.95 4.29 1qk3D1 SER 131 HB3 0.21 -0.08 -0.09 -0.04 3.93 3.93 1qk3D1 ASP 132 H 0.13 0.16 0.20 -0.55 8.40 8.34 1qk3D1 ASP 132 HA 0.05 0.07 0.56 -0.75 4.63 4.56 1qk3D1 ASP 132 HB2 0.11 0.06 0.02 -0.04 2.71 2.85 1qk3D1 ASP 132 HB3 0.06 -0.01 0.16 -0.04 2.70 2.88 1qk3D1 ASP 133 H 0.03 0.09 0.15 -0.55 8.40 8.11 1qk3D1 ASP 133 HA 0.00 0.04 0.37 -0.75 4.63 4.29 1qk3D1 ASP 133 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1qk3D1 ASP 133 HB3 -0.00 0.01 0.18 -0.04 2.70 2.84 1qk3D1 LEU 134 H -0.00 0.15 0.17 -0.55 8.37 8.14 1qk3D1 LEU 134 HA 0.11 0.22 0.88 -0.75 4.35 4.81 1qk3D1 LEU 134 HB2 0.02 0.06 0.00 -0.04 1.64 1.68 1qk3D1 LEU 134 HB3 0.25 -0.00 0.10 -0.04 1.64 1.95 1qk3D1 LEU 134 HG 0.03 0.11 -0.07 -0.04 1.64 1.67 1qk3D1 LEU 134 HD13 -0.26 0.02 -0.21 -0.04 0.93 0.44 1qk3D1 LEU 134 HD23 0.25 -0.01 -0.22 -0.04 0.89 0.87 1qk3D1 SER 135 H -0.06 0.07 -0.05 -0.55 8.46 7.88 1qk3D1 SER 135 HA -0.07 0.14 0.34 -0.75 4.49 4.16 1qk3D1 SER 135 HB2 -0.07 0.08 0.08 -0.04 3.95 4.00 1qk3D1 SER 135 HB3 -0.06 -0.02 0.11 -0.04 3.93 3.92 1qk3D1 ILE 136 H -0.29 0.05 -0.42 -0.55 8.25 7.04 1qk3D1 ILE 136 HA -0.26 0.10 0.33 -0.75 4.18 3.59 1qk3D1 ILE 136 HB -0.44 0.06 0.06 -0.04 1.89 1.53 1qk3D1 ILE 136 HG12 -0.78 -0.09 -0.13 -0.04 1.49 0.46 1qk3D1 ILE 136 HG13 -1.79 0.08 -0.33 -0.04 1.21 -0.87 1qk3D1 ILE 136 HG23 -0.20 -0.02 -0.03 -0.04 0.93 0.64 1qk3D1 ILE 136 HD13 -0.37 -0.01 -0.07 -0.04 0.88 0.39 1qk3D1 PHE 137 H -0.26 0.49 -0.47 -0.55 8.34 7.55 1qk3D1 PHE 137 HA -0.28 0.12 0.50 -0.75 4.62 4.20 1qk3D1 PHE 137 HB2 -0.14 0.13 0.03 -0.04 3.15 3.14 1qk3D1 PHE 137 HB3 -0.14 -0.05 0.05 -0.04 3.06 2.88 1qk3D1 PHE 137 HD2 -0.22 0.06 -0.05 -0.04 7.28 7.03 1qk3D1 PHE 137 HE2 -0.52 -0.00 -0.16 -0.04 7.38 6.65 1qk3D1 PHE 137 HZ -0.39 -0.06 -0.18 -0.04 7.32 6.65 1qk3D1 ARG 138 H -0.10 0.38 -0.28 -0.55 8.46 7.90 1qk3D1 ARG 138 HA -0.04 0.15 0.23 -0.75 4.34 3.93 1qk3D1 ARG 138 HB2 -0.06 0.00 0.18 -0.04 1.90 1.98 1qk3D1 ARG 138 HB3 -0.08 -0.04 0.11 -0.04 1.80 1.74 1qk3D1 ARG 138 HG2 -0.05 -0.12 -0.01 -0.04 1.67 1.45 1qk3D1 ARG 138 HG3 -0.06 -0.02 -0.28 -0.04 1.67 1.28 1qk3D1 ARG 138 HD2 -0.05 0.20 0.24 -0.04 3.22 3.58 1qk3D1 ARG 138 HD3 -0.05 -0.03 0.08 -0.04 3.22 3.19 1qk3D1 ASP 139 H -0.05 0.62 0.33 -0.55 8.40 8.75 1qk3D1 ASP 139 HA -0.07 0.02 0.33 -0.75 4.63 4.15 1qk3D1 ASP 139 HB2 -0.05 -0.04 -0.08 -0.04 2.71 2.50 1qk3D1 ASP 139 HB3 -0.06 0.12 0.08 -0.04 2.70 2.81 1qk3D1 LYS 140 H -0.05 0.36 -0.06 -0.55 8.42 8.12 1qk3D1 LYS 140 HA -0.05 0.25 0.99 -0.75 4.32 4.76 1qk3D1 LYS 140 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.75 1qk3D1 LYS 140 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.76 1qk3D1 LYS 140 HG2 -0.18 0.16 -0.40 -0.04 1.46 1.00 1qk3D1 LYS 140 HG3 -0.57 -0.04 -0.06 -0.04 1.46 0.74 1qk3D1 LYS 140 HD2 -0.03 -0.08 -0.04 -0.04 1.69 1.50 1qk3D1 LYS 140 HD3 -0.08 0.13 -0.32 -0.04 1.68 1.37 1qk3D1 LYS 140 HE2 -0.17 0.09 -0.06 -0.04 2.99 2.81 1qk3D1 LYS 140 HE3 -0.37 -0.03 -0.03 -0.04 2.99 2.52 1qk3D1 HIS 141 H 0.17 0.27 0.17 -0.55 8.41 8.48 1qk3D1 HIS 141 HA 0.13 0.01 0.73 -0.75 4.63 4.75 1qk3D1 HIS 141 HB2 0.12 0.23 0.30 -0.04 3.26 3.87 1qk3D1 HIS 141 HB3 0.22 0.00 -0.01 -0.04 3.20 3.37 1qk3D1 HIS 141 HD2 0.12 0.06 0.09 -0.04 6.97 7.19 1qk3D1 HIS 141 HE1 0.08 -0.05 -0.29 -0.04 7.75 7.46 1qk3D1 VAL 142 H 0.15 0.56 0.22 -0.55 8.24 8.62 1qk3D1 VAL 142 HA 0.07 0.36 1.19 -0.75 4.13 5.00 1qk3D1 VAL 142 HB -0.02 0.05 0.22 -0.04 2.12 2.33 1qk3D1 VAL 142 HG13 -0.20 -0.04 -0.18 -0.04 0.97 0.51 1qk3D1 VAL 142 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.69 1qk3D1 LEU 143 H 0.01 0.68 0.33 -0.55 8.37 8.84 1qk3D1 LEU 143 HA 0.17 0.14 0.83 -0.75 4.35 4.72 1qk3D1 LEU 143 HB2 -0.04 0.07 -0.12 -0.04 1.64 1.51 1qk3D1 LEU 143 HB3 -0.05 -0.03 0.06 -0.04 1.64 1.58 1qk3D1 LEU 143 HG 0.07 -0.06 -0.40 -0.04 1.64 1.21 1qk3D1 LEU 143 HD13 0.34 0.02 -0.30 -0.04 0.93 0.95 1qk3D1 LEU 143 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.60 1qk3D1 ILE 144 H 0.15 0.73 0.33 -0.55 8.25 8.90 1qk3D1 ILE 144 HA 0.03 0.14 0.94 -0.75 4.18 4.53 1qk3D1 ILE 144 HB 0.17 -0.03 0.20 -0.04 1.89 2.19 1qk3D1 ILE 144 HG12 0.09 -0.01 -0.09 -0.04 1.49 1.44 1qk3D1 ILE 144 HG13 0.09 0.03 -0.10 -0.04 1.21 1.20 1qk3D1 ILE 144 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1qk3D1 ILE 144 HD13 0.27 -0.01 -0.08 -0.04 0.88 1.02 1qk3D1 VAL 145 H 0.04 0.78 0.42 -0.55 8.24 8.93 1qk3D1 VAL 145 HA 0.18 0.31 1.11 -0.75 4.13 4.97 1qk3D1 VAL 145 HB 0.20 0.01 0.19 -0.04 2.12 2.48 1qk3D1 VAL 145 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.80 1qk3D1 VAL 145 HG23 0.08 0.02 -0.20 -0.04 0.95 0.81 1qk3D1 GLU 146 H 0.24 0.70 0.38 -0.55 8.60 9.37 1qk3D1 GLU 146 HA 0.10 0.12 0.95 -0.75 4.29 4.71 1qk3D1 GLU 146 HB2 0.06 0.02 -0.18 -0.04 2.09 1.95 1qk3D1 GLU 146 HB3 0.10 0.06 0.01 -0.04 1.99 2.12 1qk3D1 GLU 146 HG2 0.06 -0.01 -0.13 -0.04 2.34 2.23 1qk3D1 GLU 146 HG3 0.08 -0.14 -0.15 -0.04 2.34 2.09 1qk3D1 ASP 147 H 0.12 0.24 0.21 -0.55 8.40 8.42 1qk3D1 ASP 147 HA 0.15 -0.03 0.54 -0.75 4.63 4.53 1qk3D1 ASP 147 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1qk3D1 ASP 147 HB3 0.06 0.00 0.20 -0.04 2.70 2.92 1qk3D1 ILE 148 H 0.08 0.22 -0.00 -0.55 8.25 8.00 1qk3D1 ILE 148 HA 0.01 0.17 0.65 -0.75 4.18 4.25 1qk3D1 ILE 148 HB 0.07 0.08 -0.10 -0.04 1.89 1.90 1qk3D1 ILE 148 HG12 -0.12 -0.06 -0.43 -0.04 1.49 0.83 1qk3D1 ILE 148 HG13 -0.11 0.20 -0.07 -0.04 1.21 1.19 1qk3D1 ILE 148 HG23 -0.07 -0.04 -0.13 -0.04 0.93 0.66 1qk3D1 ILE 148 HD13 -0.43 -0.01 -0.11 -0.04 0.88 0.28 1qk3D1 VAL 149 H -0.02 0.70 0.29 -0.55 8.24 8.67 1qk3D1 VAL 149 HA 0.03 -0.01 0.88 -0.75 4.13 4.26 1qk3D1 VAL 149 HB -0.00 0.06 0.20 -0.04 2.12 2.34 1qk3D1 VAL 149 HG13 0.01 0.03 -0.20 -0.04 0.97 0.78 1qk3D1 VAL 149 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.74 1qk3D1 ASP 150 H 0.04 -0.08 0.04 -0.55 8.40 7.85 1qk3D1 ASP 150 HA -0.00 0.24 0.85 -0.75 4.63 4.96 1qk3D1 ASP 150 HB2 -0.04 0.03 -0.06 -0.04 2.71 2.60 1qk3D1 ASP 150 HB3 0.07 -0.19 0.20 -0.04 2.70 2.74 1qk3D1 THR 151 H 0.09 -0.00 0.19 -0.55 8.28 8.01 1qk3D1 THR 151 HA 0.07 0.39 0.57 -0.75 4.39 4.67 1qk3D1 THR 151 HB 0.11 0.16 0.12 -0.04 4.32 4.66 1qk3D1 THR 151 HG23 0.08 0.00 0.06 -0.04 1.22 1.32 1qk3D1 GLY 152 H 0.10 -0.15 0.01 -0.55 8.43 7.84 1qk3D1 GLY 152 HA2 0.06 -0.04 0.24 -0.51 4.01 3.77 1qk3D1 GLY 152 HA3 0.06 0.38 0.56 -0.51 4.01 4.49 1qk3D1 PHE 153 H 0.25 0.02 -0.15 -0.55 8.34 7.90 1qk3D1 PHE 153 HA 0.06 0.20 0.38 -0.75 4.62 4.51 1qk3D1 PHE 153 HB2 0.05 0.10 0.04 -0.04 3.15 3.30 1qk3D1 PHE 153 HB3 0.06 -0.10 0.07 -0.04 3.06 3.06 1qk3D1 PHE 153 HD2 0.06 -0.00 -0.15 -0.04 7.28 7.14 1qk3D1 PHE 153 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 1qk3D1 PHE 153 HZ 0.06 0.44 -0.40 -0.04 7.32 7.38 1qk3D1 THR 154 H 0.24 0.04 -0.03 -0.55 8.28 7.98 1qk3D1 THR 154 HA 0.15 0.11 0.39 -0.75 4.39 4.28 1qk3D1 THR 154 HB 0.10 -0.03 0.04 -0.04 4.32 4.39 1qk3D1 THR 154 HG23 0.06 0.02 -0.14 -0.04 1.22 1.13 1qk3D1 LEU 155 H 0.09 0.06 -0.32 -0.55 8.37 7.65 1qk3D1 LEU 155 HA 0.19 0.09 0.41 -0.75 4.35 4.28 1qk3D1 LEU 155 HB2 0.06 0.06 -0.04 -0.04 1.64 1.68 1qk3D1 LEU 155 HB3 0.15 0.08 -0.04 -0.04 1.64 1.78 1qk3D1 LEU 155 HG 0.07 -0.14 -0.10 -0.04 1.64 1.43 1qk3D1 LEU 155 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 1qk3D1 LEU 155 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 1qk3D1 THR 156 H 0.02 0.29 -0.28 -0.55 8.28 7.76 1qk3D1 THR 156 HA 0.12 0.13 0.51 -0.75 4.39 4.40 1qk3D1 THR 156 HB -0.12 -0.02 0.19 -0.04 4.32 4.32 1qk3D1 THR 156 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1qk3D1 GLU 157 H -0.21 0.53 -0.00 -0.55 8.60 8.37 1qk3D1 GLU 157 HA -0.13 0.08 0.47 -0.75 4.29 3.96 1qk3D1 GLU 157 HB2 -0.20 0.06 0.11 -0.04 2.09 2.02 1qk3D1 GLU 157 HB3 -0.12 -0.19 0.13 -0.04 1.99 1.77 1qk3D1 GLU 157 HG2 -1.11 0.13 0.12 -0.04 2.34 1.43 1qk3D1 GLU 157 HG3 -1.09 -0.05 0.02 -0.04 2.34 1.17 1qk3D1 PHE 158 H 0.14 0.44 -0.20 -0.55 8.34 8.17 1qk3D1 PHE 158 HA -0.03 0.03 0.36 -0.75 4.62 4.23 1qk3D1 PHE 158 HB2 0.01 0.03 0.04 -0.04 3.15 3.19 1qk3D1 PHE 158 HB3 0.02 0.01 0.02 -0.04 3.06 3.07 1qk3D1 PHE 158 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 1qk3D1 PHE 158 HE2 -0.07 0.01 -0.12 -0.04 7.38 7.16 1qk3D1 PHE 158 HZ -0.07 0.03 -0.13 -0.04 7.32 7.11 1qk3D1 GLY 159 H 0.16 0.42 -0.34 -0.55 8.43 8.12 1qk3D1 GLY 159 HA2 -0.33 -0.02 0.35 -0.51 4.01 3.49 1qk3D1 GLY 159 HA3 -0.08 0.16 0.29 -0.51 4.01 3.88 1qk3D1 GLU 160 H -0.08 0.38 -0.30 -0.55 8.60 8.05 1qk3D1 GLU 160 HA -0.12 0.04 0.39 -0.75 4.29 3.85 1qk3D1 GLU 160 HB2 -0.08 0.09 0.13 -0.04 2.09 2.19 1qk3D1 GLU 160 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 1qk3D1 GLU 160 HG2 -0.03 0.21 0.08 -0.04 2.34 2.56 1qk3D1 GLU 160 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 1qk3D1 ARG 161 H -0.23 0.36 -0.21 -0.55 8.46 7.83 1qk3D1 ARG 161 HA -0.16 0.03 0.50 -0.75 4.34 3.96 1qk3D1 ARG 161 HB2 -0.47 0.11 0.11 -0.04 1.90 1.60 1qk3D1 ARG 161 HB3 -0.23 -0.08 0.02 -0.04 1.80 1.47 1qk3D1 ARG 161 HG2 -0.12 0.18 0.08 -0.04 1.67 1.77 1qk3D1 ARG 161 HG3 -0.09 -0.11 0.01 -0.04 1.67 1.43 1qk3D1 ARG 161 HD2 -0.10 -0.05 0.05 -0.04 3.22 3.08 1qk3D1 ARG 161 HD3 -0.10 -0.03 -0.07 -0.04 3.22 2.97 1qk3D1 LEU 162 H -0.47 0.47 -0.18 -0.55 8.37 7.64 1qk3D1 LEU 162 HA -0.24 0.02 0.50 -0.75 4.35 3.89 1qk3D1 LEU 162 HB2 -0.60 -0.05 0.01 -0.04 1.64 0.97 1qk3D1 LEU 162 HB3 -0.37 0.10 0.10 -0.04 1.64 1.42 1qk3D1 LEU 162 HG -0.19 0.04 -0.09 -0.04 1.64 1.36 1qk3D1 LEU 162 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.63 1qk3D1 LEU 162 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 1qk3D1 LYS 163 H -0.23 0.53 -0.08 -0.55 8.42 8.09 1qk3D1 LYS 163 HA -0.14 0.03 0.26 -0.75 4.32 3.73 1qk3D1 LYS 163 HB2 -0.12 0.09 0.13 -0.04 1.87 1.93 1qk3D1 LYS 163 HB3 -0.09 -0.05 0.03 -0.04 1.79 1.64 1qk3D1 LYS 163 HG2 -0.16 -0.03 0.01 -0.04 1.46 1.24 1qk3D1 LYS 163 HG3 -0.26 0.23 0.04 -0.04 1.46 1.43 1qk3D1 LYS 163 HD2 -0.08 -0.04 -0.06 -0.04 1.69 1.47 1qk3D1 LYS 163 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.49 1qk3D1 LYS 163 HE2 -0.10 0.06 -0.03 -0.04 2.99 2.88 1qk3D1 LYS 163 HE3 -0.10 -0.05 -0.12 -0.04 2.99 2.67 1qk3D1 ALA 164 H -0.13 0.29 -0.58 -0.55 8.40 7.43 1qk3D1 ALA 164 HA -0.06 0.01 0.34 -0.75 4.34 3.87 1qk3D1 ALA 164 HB3 -0.08 0.05 0.08 -0.04 1.41 1.42 1qk3D1 VAL 165 H -0.09 0.44 -0.31 -0.55 8.24 7.73 1qk3D1 VAL 165 HA -0.05 0.14 0.89 -0.75 4.13 4.36 1qk3D1 VAL 165 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1qk3D1 VAL 165 HG13 -0.05 -0.04 -0.20 -0.04 0.97 0.64 1qk3D1 VAL 165 HG23 -0.01 0.09 -0.20 -0.04 0.95 0.79 1qk3D1 GLY 166 H -0.06 0.43 -0.29 -0.55 8.43 7.96 1qk3D1 GLY 166 HA2 -0.05 0.08 0.33 -0.51 4.01 3.86 1qk3D1 GLY 166 HA3 -0.04 -0.05 0.24 -0.51 4.01 3.65 1qk3D1 PRO 167 HA -0.04 -0.00 0.70 -0.51 4.44 4.59 1qk3D1 PRO 167 HB2 -0.03 0.14 0.04 -0.04 2.28 2.39 1qk3D1 PRO 167 HB3 -0.03 0.04 0.03 -0.04 2.02 2.01 1qk3D1 PRO 167 HG2 -0.07 -0.02 -0.16 -0.04 2.03 1.75 1qk3D1 PRO 167 HG3 -0.11 -0.04 -0.15 -0.04 2.03 1.69 1qk3D1 PRO 167 HD2 -0.07 0.06 0.15 -0.04 3.68 3.78 1qk3D1 PRO 167 HD3 -0.07 0.23 -0.08 -0.04 3.65 3.69 1qk3D1 LYS 168 H -0.08 0.37 0.14 -0.55 8.42 8.29 1qk3D1 LYS 168 HA -0.07 0.06 0.48 -0.75 4.32 4.04 1qk3D1 LYS 168 HB2 -0.20 0.04 -0.34 -0.04 1.87 1.33 1qk3D1 LYS 168 HB3 -0.44 -0.01 -0.37 -0.04 1.79 0.94 1qk3D1 LYS 168 HG2 -0.19 -0.03 -0.16 -0.04 1.46 1.04 1qk3D1 LYS 168 HG3 -0.10 -0.04 0.01 -0.04 1.46 1.28 1qk3D1 LYS 168 HD2 -0.17 0.11 -0.03 -0.04 1.69 1.56 1qk3D1 LYS 168 HD3 -0.67 -0.00 -0.09 -0.04 1.68 0.88 1qk3D1 LYS 168 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 1qk3D1 LYS 168 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1qk3D1 SER 169 H 0.01 0.40 0.22 -0.55 8.46 8.54 1qk3D1 SER 169 HA 0.07 0.19 0.62 -0.75 4.49 4.62 1qk3D1 SER 169 HB2 0.20 0.03 0.10 -0.04 3.95 4.23 1qk3D1 SER 169 HB3 0.24 0.01 -0.11 -0.04 3.93 4.02 1qk3D1 MET 170 H 0.12 0.29 0.08 -0.55 8.47 8.42 1qk3D1 MET 170 HA 0.11 0.30 0.99 -0.75 4.52 5.17 1qk3D1 MET 170 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1qk3D1 MET 170 HB3 0.00 -0.05 0.02 -0.04 2.03 1.96 1qk3D1 MET 170 HG2 -0.11 -0.00 -0.03 -0.04 2.63 2.45 1qk3D1 MET 170 HG3 -0.05 0.03 -0.46 -0.04 2.56 2.03 1qk3D1 MET 170 HE3 -0.19 -0.02 0.00 -0.04 2.10 1.86 1qk3D1 ARG 171 H 0.22 0.56 0.35 -0.55 8.46 9.05 1qk3D1 ARG 171 HA 0.19 0.15 0.76 -0.75 4.34 4.68 1qk3D1 ARG 171 HB2 0.40 0.03 0.01 -0.04 1.90 2.30 1qk3D1 ARG 171 HB3 0.20 -0.11 0.12 -0.04 1.80 1.97 1qk3D1 ARG 171 HG2 0.07 0.02 0.01 -0.04 1.67 1.73 1qk3D1 ARG 171 HG3 0.21 0.01 -0.32 -0.04 1.67 1.53 1qk3D1 ARG 171 HD2 0.32 -0.00 -0.13 -0.04 3.22 3.37 1qk3D1 ARG 171 HD3 -0.00 -0.06 -0.08 -0.04 3.22 3.03 1qk3D1 ILE 172 H 0.10 0.14 0.23 -0.55 8.25 8.17 1qk3D1 ILE 172 HA 0.18 0.33 1.14 -0.75 4.18 5.08 1qk3D1 ILE 172 HB 0.00 -0.16 0.20 -0.04 1.89 1.89 1qk3D1 ILE 172 HG12 0.15 0.05 -0.08 -0.04 1.49 1.58 1qk3D1 ILE 172 HG13 0.06 -0.06 -0.31 -0.04 1.21 0.87 1qk3D1 ILE 172 HG23 0.07 0.00 -0.24 -0.04 0.93 0.72 1qk3D1 ILE 172 HD13 -0.30 0.03 -0.09 -0.04 0.88 0.47 1qk3D1 ALA 173 H 0.20 0.74 0.35 -0.55 8.40 9.15 1qk3D1 ALA 173 HA 0.30 0.24 1.03 -0.75 4.34 5.16 1qk3D1 ALA 173 HB3 0.25 0.00 0.01 -0.04 1.41 1.63 1qk3D1 THR 174 H 0.17 0.69 0.29 -0.55 8.28 8.88 1qk3D1 THR 174 HA 0.15 0.30 0.74 -0.75 4.39 4.83 1qk3D1 THR 174 HB 0.08 -0.03 -0.29 -0.04 4.32 4.04 1qk3D1 THR 174 HG23 0.01 -0.02 -0.27 -0.04 1.22 0.90 1qk3D1 LEU 175 H -0.63 0.37 0.22 -0.55 8.37 7.79 1qk3D1 LEU 175 HA -0.53 0.06 0.54 -0.75 4.35 3.67 1qk3D1 LEU 175 HB2 -1.38 -0.06 0.17 -0.04 1.64 0.32 1qk3D1 LEU 175 HB3 -0.27 0.18 0.24 -0.04 1.64 1.75 1qk3D1 LEU 175 HG 0.09 0.02 -0.11 -0.04 1.64 1.59 1qk3D1 LEU 175 HD13 0.08 -0.00 0.07 -0.04 0.93 1.03 1qk3D1 LEU 175 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1qk3D1 VAL 176 H -0.08 0.21 0.10 -0.55 8.24 7.93 1qk3D1 VAL 176 HA 0.06 0.27 0.99 -0.75 4.13 4.69 1qk3D1 VAL 176 HB -0.07 -0.09 0.09 -0.04 2.12 2.01 1qk3D1 VAL 176 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.56 1qk3D1 VAL 176 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 1qk3D1 GLU 177 H -0.01 0.76 0.36 -0.55 8.60 9.17 1qk3D1 GLU 177 HA -0.03 0.13 0.94 -0.75 4.29 4.57 1qk3D1 GLU 177 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 1qk3D1 GLU 177 HB3 -0.01 -0.11 -0.02 -0.04 1.99 1.80 1qk3D1 GLU 177 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1qk3D1 GLU 177 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.16 1qk3D1 LYS 178 H -0.04 0.46 0.25 -0.55 8.42 8.54 1qk3D1 LYS 178 HA -0.06 0.21 0.81 -0.75 4.32 4.52 1qk3D1 LYS 178 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 1qk3D1 LYS 178 HB3 -0.03 -0.02 -0.15 -0.04 1.79 1.56 1qk3D1 LYS 178 HG2 -0.11 0.05 -0.06 -0.04 1.46 1.29 1qk3D1 LYS 178 HG3 -0.10 0.00 -0.02 -0.04 1.46 1.30 1qk3D1 LYS 178 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.54 1qk3D1 LYS 178 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1qk3D1 LYS 178 HE2 -0.27 0.06 0.04 -0.04 2.99 2.77 1qk3D1 LYS 178 HE3 -0.23 -0.09 -0.08 -0.04 2.99 2.55 1qk3D1 ARG 179 H -0.05 0.60 0.19 -0.55 8.46 8.65 1qk3D1 ARG 179 HA 0.00 0.13 0.57 -0.75 4.34 4.29 1qk3D1 ARG 179 HB2 -0.02 -0.14 0.19 -0.04 1.90 1.89 1qk3D1 ARG 179 HB3 0.01 -0.01 0.02 -0.04 1.80 1.79 1qk3D1 ARG 179 HG2 0.00 0.04 -0.09 -0.04 1.67 1.58 1qk3D1 ARG 179 HG3 -0.08 0.17 -0.08 -0.04 1.67 1.65 1qk3D1 ARG 179 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.19 1qk3D1 ARG 179 HD3 0.03 0.02 -0.13 -0.04 3.22 3.09 1qk3D1 THR 180 H 0.01 0.39 0.08 -0.55 8.28 8.21 1qk3D1 THR 180 HA 0.01 0.02 0.85 -0.75 4.39 4.52 1qk3D1 THR 180 HB 0.02 -0.12 -0.50 -0.04 4.32 3.68 1qk3D1 THR 180 HG23 0.02 0.04 -0.25 -0.04 1.22 0.99 1qk3D1 ASP 181 H 0.02 0.13 0.17 -0.55 8.40 8.17 1qk3D1 ASP 181 HA 0.02 0.13 0.61 -0.75 4.63 4.64 1qk3D1 ASP 181 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 1qk3D1 ASP 181 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1qk3D1 ARG 182 H 0.03 0.18 0.02 -0.55 8.46 8.14 1qk3D1 ARG 182 HA 0.03 0.05 0.13 -0.75 4.34 3.80 1qk3D1 ARG 182 HB2 0.04 0.19 -0.70 -0.04 1.90 1.38 1qk3D1 ARG 182 HB3 0.05 0.03 -0.13 -0.04 1.80 1.70 1qk3D1 ARG 182 HG2 0.06 -0.12 -0.00 -0.04 1.67 1.56 1qk3D1 ARG 182 HG3 0.04 0.01 0.08 -0.04 1.67 1.77 1qk3D1 ARG 182 HD2 0.06 0.10 -0.03 -0.04 3.22 3.31 1qk3D1 ARG 182 HD3 0.07 -0.02 -0.18 -0.04 3.22 3.04 1qk3D1 SER 185 HA 0.01 -0.04 0.24 -0.75 4.49 3.94 1qk3D1 SER 185 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 1qk3D1 SER 185 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 1qk3D1 LEU 186 H 0.01 0.07 0.14 -0.55 8.37 8.04 1qk3D1 LEU 186 HA -0.05 0.24 0.58 -0.75 4.35 4.37 1qk3D1 LEU 186 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 1qk3D1 LEU 186 HB3 -0.01 -0.13 0.13 -0.04 1.64 1.59 1qk3D1 LEU 186 HG -0.16 0.11 0.08 -0.04 1.64 1.63 1qk3D1 LEU 186 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.63 1qk3D1 LEU 186 HD23 -0.05 -0.06 -0.41 -0.04 0.89 0.33 1qk3D1 LYS 187 H -0.09 0.65 0.25 -0.55 8.42 8.68 1qk3D1 LYS 187 HA -0.03 0.10 0.76 -0.75 4.32 4.39 1qk3D1 LYS 187 HB2 -0.06 -0.03 -0.41 -0.04 1.87 1.32 1qk3D1 LYS 187 HB3 -0.04 0.01 -0.09 -0.04 1.79 1.63 1qk3D1 LYS 187 HG2 -0.02 -0.06 -0.17 -0.04 1.46 1.17 1qk3D1 LYS 187 HG3 -0.03 0.25 -0.25 -0.04 1.46 1.39 1qk3D1 LYS 187 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1qk3D1 LYS 187 HD3 -0.03 0.15 -0.09 -0.04 1.68 1.66 1qk3D1 LYS 187 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1qk3D1 LYS 187 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1qk3D1 GLY 188 H -0.03 0.12 -0.01 -0.55 8.43 7.96 1qk3D1 GLY 188 HA2 -0.05 0.07 0.65 -0.51 4.01 4.17 1qk3D1 GLY 188 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1qk3D1 ASP 189 H -0.03 0.36 0.27 -0.55 8.40 8.46 1qk3D1 ASP 189 HA -0.21 0.18 0.72 -0.75 4.63 4.57 1qk3D1 ASP 189 HB2 -0.29 0.03 0.14 -0.04 2.71 2.54 1qk3D1 ASP 189 HB3 -0.60 0.11 -0.00 -0.04 2.70 2.16 1qk3D1 PHE 190 H 0.09 0.38 0.21 -0.55 8.34 8.46 1qk3D1 PHE 190 HA 0.02 0.23 0.77 -0.75 4.62 4.89 1qk3D1 PHE 190 HB2 0.09 -0.13 0.24 -0.04 3.15 3.30 1qk3D1 PHE 190 HB3 0.06 0.02 0.05 -0.04 3.06 3.16 1qk3D1 PHE 190 HD2 0.06 -0.02 -0.11 -0.04 7.28 7.17 1qk3D1 PHE 190 HE2 0.07 0.04 -0.19 -0.04 7.38 7.25 1qk3D1 PHE 190 HZ -0.09 0.09 -0.11 -0.04 7.32 7.17 1qk3D1 VAL 191 H 0.05 0.38 -0.07 -0.55 8.24 8.05 1qk3D1 VAL 191 HA 0.04 0.32 0.94 -0.75 4.13 4.67 1qk3D1 VAL 191 HB -0.01 0.10 -0.09 -0.04 2.12 2.08 1qk3D1 VAL 191 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.59 1qk3D1 VAL 191 HG23 0.00 -0.02 -0.38 -0.04 0.95 0.51 1qk3D1 GLY 192 H -0.06 0.36 0.20 -0.55 8.43 8.39 1qk3D1 GLY 192 HA2 -0.26 0.02 0.42 -0.51 4.01 3.69 1qk3D1 GLY 192 HA3 -0.20 0.06 0.46 -0.51 4.01 3.82 1qk3D1 PHE 193 H 0.08 0.34 0.25 -0.55 8.34 8.45 1qk3D1 PHE 193 HA -0.03 0.31 1.00 -0.75 4.62 5.14 1qk3D1 PHE 193 HB2 -0.08 -0.12 -0.00 -0.04 3.15 2.91 1qk3D1 PHE 193 HB3 -0.08 0.08 -0.07 -0.04 3.06 2.96 1qk3D1 PHE 193 HD2 -0.05 0.14 -0.04 -0.04 7.28 7.29 1qk3D1 PHE 193 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 1qk3D1 PHE 193 HZ -0.01 -0.02 -0.36 -0.04 7.32 6.89 1qk3D1 SER 194 H 0.05 0.72 0.20 -0.55 8.46 8.89 1qk3D1 SER 194 HA -0.02 0.25 0.95 -0.75 4.49 4.91 1qk3D1 SER 194 HB2 0.03 0.02 -0.05 -0.04 3.95 3.91 1qk3D1 SER 194 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.88 1qk3D1 ILE 195 H -0.09 0.53 0.29 -0.55 8.25 8.43 1qk3D1 ILE 195 HA -0.21 0.31 0.97 -0.75 4.18 4.50 1qk3D1 ILE 195 HB -0.16 -0.07 0.11 -0.04 1.89 1.73 1qk3D1 ILE 195 HG12 -0.12 -0.01 -0.11 -0.04 1.49 1.21 1qk3D1 ILE 195 HG13 -0.12 0.13 -0.19 -0.04 1.21 0.99 1qk3D1 ILE 195 HG23 -0.14 -0.01 -0.23 -0.04 0.93 0.51 1qk3D1 ILE 195 HD13 -0.18 -0.04 -0.09 -0.04 0.88 0.52 1qk3D1 GLU 196 H -0.16 0.15 0.11 -0.55 8.60 8.16 1qk3D1 GLU 196 HA -0.07 0.13 0.53 -0.75 4.29 4.13 1qk3D1 GLU 196 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.14 1qk3D1 GLU 196 HB3 -0.09 0.02 0.12 -0.04 1.99 2.00 1qk3D1 GLU 196 HG2 -0.11 0.05 0.04 -0.04 2.34 2.27 1qk3D1 GLU 196 HG3 -0.04 0.00 -0.28 -0.04 2.34 1.99 1qk3D1 ASP 197 H -0.02 0.18 0.15 -0.55 8.40 8.17 1qk3D1 ASP 197 HA -0.01 0.09 0.55 -0.75 4.63 4.51 1qk3D1 ASP 197 HB2 0.01 0.27 0.12 -0.04 2.71 3.07 1qk3D1 ASP 197 HB3 0.02 -0.05 0.25 -0.04 2.70 2.88 1qk3D1 VAL 198 H -0.02 0.47 0.23 -0.55 8.24 8.37 1qk3D1 VAL 198 HA 0.08 0.14 0.77 -0.75 4.13 4.36 1qk3D1 VAL 198 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 1qk3D1 VAL 198 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.71 1qk3D1 VAL 198 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 1qk3D1 TRP 199 H 0.20 0.17 0.15 -0.55 7.97 7.94 1qk3D1 TRP 199 HA -0.09 0.12 0.77 -0.75 4.62 4.66 1qk3D1 TRP 199 HB2 -0.06 0.02 0.08 -0.04 3.23 3.23 1qk3D1 TRP 199 HB3 -0.10 -0.02 0.16 -0.04 3.23 3.22 1qk3D1 TRP 199 HD1 -0.12 -0.06 -0.15 -0.04 7.22 6.85 1qk3D1 TRP 199 HE1 0.10 0.02 0.03 -0.04 10.20 10.32 1qk3D1 TRP 199 HE3 -0.03 0.01 -0.06 -0.04 7.59 7.47 1qk3D1 TRP 199 HZ2 0.06 -0.02 0.05 -0.04 7.44 7.49 1qk3D1 TRP 199 HZ3 -0.00 -0.03 -0.01 -0.04 7.13 7.05 1qk3D1 TRP 199 HH2 0.03 -0.04 0.02 -0.04 7.19 7.16 1qk3D1 ILE 200 H -0.73 0.16 0.17 -0.55 8.25 7.30 1qk3D1 ILE 200 HA -0.20 0.22 0.96 -0.75 4.18 4.41 1qk3D1 ILE 200 HB -0.30 0.04 0.01 -0.04 1.89 1.61 1qk3D1 ILE 200 HG12 -0.76 -0.02 0.04 -0.04 1.49 0.71 1qk3D1 ILE 200 HG13 -1.04 -0.02 -0.21 -0.04 1.21 -0.10 1qk3D1 ILE 200 HG23 -0.23 0.02 -0.28 -0.04 0.93 0.40 1qk3D1 ILE 200 HD13 -0.75 0.00 -0.12 -0.04 0.88 -0.02 1qk3D1 VAL 201 H -0.17 0.67 0.36 -0.55 8.24 8.55 1qk3D1 VAL 201 HA -0.02 0.07 0.55 -0.75 4.13 3.98 1qk3D1 VAL 201 HB -0.38 -0.07 -0.05 -0.04 2.12 1.58 1qk3D1 VAL 201 HG13 -0.08 0.01 -0.40 -0.04 0.97 0.46 1qk3D1 VAL 201 HG23 -1.08 0.01 -0.25 -0.04 0.95 -0.41 1qk3D1 GLY 202 H 0.15 0.46 0.03 -0.55 8.43 8.52 1qk3D1 GLY 202 HA2 0.23 0.12 0.48 -0.51 4.01 4.32 1qk3D1 GLY 202 HA3 0.00 0.33 0.93 -0.51 4.01 4.76 1qk3D1 CYS 203 H -0.11 0.71 0.34 -0.55 8.50 8.89 1qk3D1 CYS 203 HA -0.09 0.05 0.35 -0.75 4.58 4.13 1qk3D1 CYS 203 HB2 -0.06 0.21 -0.35 -0.04 2.97 2.73 1qk3D1 CYS 203 HB3 -0.11 0.00 0.15 -0.04 2.97 2.97 1qk3D1 CYS 204 H -0.31 0.13 0.14 -0.55 8.50 7.92 1qk3D1 CYS 204 HA -0.12 0.14 0.24 -0.75 4.58 4.08 1qk3D1 CYS 204 HB2 -0.19 -0.08 0.18 -0.04 2.97 2.84 1qk3D1 CYS 204 HB3 -0.12 -0.07 0.04 -0.04 2.97 2.78 1qk3D1 TYR 205 H -0.07 0.56 -0.70 -0.55 8.29 7.53 1qk3D1 TYR 205 HA -0.02 0.09 0.91 -0.75 4.56 4.79 1qk3D1 TYR 205 HB2 -0.10 -0.04 -0.22 -0.04 3.06 2.66 1qk3D1 TYR 205 HB3 -0.15 0.16 -0.02 -0.04 2.98 2.93 1qk3D1 TYR 205 HD2 -0.13 0.10 -0.14 -0.04 7.15 6.94 1qk3D1 TYR 205 HE2 -0.13 -0.03 -0.21 -0.04 6.85 6.44 1qk3D1 ASP 206 H 0.18 0.26 0.23 -0.55 8.40 8.53 1qk3D1 ASP 206 HA 0.27 0.09 0.62 -0.75 4.63 4.86 1qk3D1 ASP 206 HB2 0.14 0.13 -0.39 -0.04 2.71 2.55 1qk3D1 ASP 206 HB3 0.14 -0.03 -0.09 -0.04 2.70 2.68 1qk3D1 PHE 207 H 0.38 0.08 -0.04 -0.55 8.34 8.20 1qk3D1 PHE 207 HA 0.13 0.15 0.65 -0.75 4.62 4.80 1qk3D1 PHE 207 HB2 0.25 0.14 -0.04 -0.04 3.15 3.46 1qk3D1 PHE 207 HB3 0.33 -0.05 0.01 -0.04 3.06 3.30 1qk3D1 PHE 207 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.28 1qk3D1 PHE 207 HE2 -0.01 0.08 -0.08 -0.04 7.38 7.33 1qk3D1 PHE 207 HZ 0.15 0.03 -0.01 -0.04 7.32 7.45 1qk3D1 ASN 208 H -0.26 0.21 0.08 -0.55 8.53 8.01 1qk3D1 ASN 208 HA -0.31 0.07 0.35 -0.75 4.76 4.11 1qk3D1 ASN 208 HB2 -1.15 0.10 -0.24 -0.04 2.88 1.55 1qk3D1 ASN 208 HB3 -0.78 0.10 0.18 -0.04 2.79 2.25 1qk3D1 ASN 208 HD21 -1.26 0.04 -0.03 -0.04 7.03 5.75 1qk3D1 ASN 208 HD22 -3.15 -0.02 -0.16 -0.04 7.74 4.36 1qk3D1 GLU 209 H -0.02 -0.02 -0.25 -0.55 8.60 7.76 1qk3D1 GLU 209 HA 0.04 -0.06 0.24 -0.75 4.29 3.76 1qk3D1 GLU 209 HB2 -0.05 0.29 -0.08 -0.04 2.09 2.21 1qk3D1 GLU 209 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 1qk3D1 GLU 209 HG2 -0.04 -0.10 -0.20 -0.04 2.34 1.96 1qk3D1 GLU 209 HG3 -0.02 0.08 -0.07 -0.04 2.34 2.29 1qk3D1 MET 210 H -0.03 0.53 -0.41 -0.55 8.47 8.01 1qk3D1 MET 210 HA -0.15 0.14 0.27 -0.75 4.52 4.02 1qk3D1 MET 210 HB2 -0.32 -0.05 0.03 -0.04 2.15 1.77 1qk3D1 MET 210 HB3 -0.79 -0.01 0.03 -0.04 2.03 1.22 1qk3D1 MET 210 HG2 -0.18 0.02 0.02 -0.04 2.63 2.45 1qk3D1 MET 210 HG3 -0.17 0.14 0.04 -0.04 2.56 2.53 1qk3D1 MET 210 HE3 -0.61 -0.03 0.02 -0.04 2.10 1.44 1qk3D1 PHE 211 H 0.21 -0.06 -0.38 -0.55 8.34 7.56 1qk3D1 PHE 211 HA 0.12 0.23 0.83 -0.75 4.62 5.05 1qk3D1 PHE 211 HB2 0.17 -0.07 0.10 -0.04 3.15 3.31 1qk3D1 PHE 211 HB3 0.30 0.03 0.19 -0.04 3.06 3.53 1qk3D1 PHE 211 HD2 -0.01 -0.09 -0.06 -0.04 7.28 7.07 1qk3D1 PHE 211 HE2 -0.02 0.05 -0.11 -0.04 7.38 7.26 1qk3D1 PHE 211 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.18 1qk3D1 ARG 212 H 0.13 0.45 -0.23 -0.55 8.46 8.26 1qk3D1 ARG 212 HA 0.14 0.07 0.31 -0.75 4.34 4.10 1qk3D1 ARG 212 HB2 0.06 0.01 0.07 -0.04 1.90 2.00 1qk3D1 ARG 212 HB3 0.07 -0.04 0.12 -0.04 1.80 1.90 1qk3D1 ARG 212 HG2 0.06 0.05 0.05 -0.04 1.67 1.79 1qk3D1 ARG 212 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 1qk3D1 ARG 212 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1qk3D1 ARG 212 HD3 0.00 0.04 0.08 -0.04 3.22 3.30 1qk3D1 ASP 213 H 0.23 0.06 -0.34 -0.55 8.40 7.80 1qk3D1 ASP 213 HA 0.11 0.25 0.80 -0.75 4.63 5.03 1qk3D1 ASP 213 HB2 0.12 0.01 0.15 -0.04 2.71 2.96 1qk3D1 ASP 213 HB3 0.10 0.03 -0.05 -0.04 2.70 2.75 1qk3D1 PHE 214 H 0.32 0.48 -0.20 -0.55 8.34 8.39 1qk3D1 PHE 214 HA 0.08 0.08 0.68 -0.75 4.62 4.71 1qk3D1 PHE 214 HB2 0.19 -0.03 0.07 -0.04 3.15 3.34 1qk3D1 PHE 214 HB3 0.22 0.10 0.27 -0.04 3.06 3.61 1qk3D1 PHE 214 HD2 0.13 -0.02 0.02 -0.04 7.28 7.37 1qk3D1 PHE 214 HE2 0.12 0.02 -0.16 -0.04 7.38 7.31 1qk3D1 PHE 214 HZ 0.07 -0.01 -0.24 -0.04 7.32 7.10 1qk3D1 ASP 215 H -0.14 0.23 0.19 -0.55 8.40 8.12 1qk3D1 ASP 215 HA -0.23 0.14 0.68 -0.75 4.63 4.46 1qk3D1 ASP 215 HB2 -0.34 0.05 0.12 -0.04 2.71 2.50 1qk3D1 ASP 215 HB3 -0.29 -0.05 0.23 -0.04 2.70 2.55 1qk3D1 HIS 216 H -1.24 0.21 -0.15 -0.55 8.41 6.68 1qk3D1 HIS 216 HA -0.35 0.10 0.68 -0.75 4.63 4.31 1qk3D1 HIS 216 HB2 -0.82 0.02 -0.09 -0.04 3.26 2.34 1qk3D1 HIS 216 HB3 -0.39 0.04 0.03 -0.04 3.20 2.84 1qk3D1 HIS 216 HD2 0.14 0.06 -0.05 -0.04 6.97 7.08 1qk3D1 HIS 216 HE1 0.09 -0.01 0.08 -0.04 7.75 7.87 1qk3D1 VAL 217 H -0.17 0.65 0.22 -0.55 8.24 8.39 1qk3D1 VAL 217 HA -0.09 0.38 1.00 -0.75 4.13 4.66 1qk3D1 VAL 217 HB -0.15 -0.12 0.16 -0.04 2.12 1.96 1qk3D1 VAL 217 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.69 1qk3D1 VAL 217 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 1qk3D1 ALA 218 H 0.03 0.79 0.37 -0.55 8.40 9.04 1qk3D1 ALA 218 HA 0.07 -0.07 0.67 -0.75 4.34 4.26 1qk3D1 ALA 218 HB3 0.15 0.04 0.04 -0.04 1.41 1.60 1qk3D1 VAL 219 H 0.02 0.15 0.10 -0.55 8.24 7.96 1qk3D1 VAL 219 HA -0.04 0.20 0.75 -0.75 4.13 4.27 1qk3D1 VAL 219 HB -0.02 -0.04 0.05 -0.04 2.12 2.08 1qk3D1 VAL 219 HG13 0.02 0.05 -0.06 -0.04 0.97 0.94 1qk3D1 VAL 219 HG23 0.17 -0.01 -0.11 -0.04 0.95 0.96 1qk3D1 LEU 220 H -0.02 0.63 0.28 -0.55 8.37 8.71 1qk3D1 LEU 220 HA -0.14 -0.02 0.49 -0.75 4.35 3.93 1qk3D1 LEU 220 HB2 0.00 0.01 -0.02 -0.04 1.64 1.59 1qk3D1 LEU 220 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 1qk3D1 LEU 220 HG -0.26 0.07 -0.26 -0.04 1.64 1.14 1qk3D1 LEU 220 HD13 -0.31 -0.02 -0.06 -0.04 0.93 0.50 1qk3D1 LEU 220 HD23 -0.71 -0.01 -0.07 -0.04 0.89 0.06 1qk3D1 SER 221 H 0.04 0.14 0.24 -0.55 8.46 8.33 1qk3D1 SER 221 HA -0.02 0.21 0.61 -0.75 4.49 4.54 1qk3D1 SER 221 HB2 0.02 -0.11 0.15 -0.04 3.95 3.98 1qk3D1 SER 221 HB3 0.02 0.18 0.17 -0.04 3.93 4.26 1qk3D1 ASP 222 H 0.00 0.21 0.18 -0.55 8.40 8.25 1qk3D1 ASP 222 HA 0.01 0.10 0.50 -0.75 4.63 4.49 1qk3D1 ASP 222 HB2 0.01 -0.00 0.17 -0.04 2.71 2.84 1qk3D1 ASP 222 HB3 0.02 0.06 0.05 -0.04 2.70 2.78 1qk3D1 ALA 223 H 0.06 0.10 -0.10 -0.55 8.40 7.92 1qk3D1 ALA 223 HA 0.09 0.09 0.41 -0.75 4.34 4.18 1qk3D1 ALA 223 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1qk3D1 ALA 224 H 0.18 0.08 -0.30 -0.55 8.40 7.82 1qk3D1 ALA 224 HA 0.12 0.12 0.40 -0.75 4.34 4.22 1qk3D1 ALA 224 HB3 0.15 0.03 0.08 -0.04 1.41 1.64 1qk3D1 ARG 225 H 0.06 0.40 -0.14 -0.55 8.46 8.23 1qk3D1 ARG 225 HA 0.23 -0.02 0.33 -0.75 4.34 4.13 1qk3D1 ARG 225 HB2 0.03 0.07 0.13 -0.04 1.90 2.10 1qk3D1 ARG 225 HB3 0.08 -0.01 -0.03 -0.04 1.80 1.79 1qk3D1 ARG 225 HG2 -0.17 -0.05 -0.02 -0.04 1.67 1.39 1qk3D1 ARG 225 HG3 -0.17 0.08 -0.06 -0.04 1.67 1.48 1qk3D1 ARG 225 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1qk3D1 ARG 225 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1qk3D1 LYS 226 H 0.11 0.48 -0.22 -0.55 8.42 8.24 1qk3D1 LYS 226 HA 0.07 0.01 0.40 -0.75 4.32 4.05 1qk3D1 LYS 226 HB2 0.06 -0.01 0.09 -0.04 1.87 1.98 1qk3D1 LYS 226 HB3 0.10 0.06 0.14 -0.04 1.79 2.05 1qk3D1 LYS 226 HG2 0.05 0.06 -0.28 -0.04 1.46 1.25 1qk3D1 LYS 226 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 1qk3D1 LYS 226 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1qk3D1 LYS 226 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 1qk3D1 LYS 226 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1qk3D1 LYS 226 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1qk3D1 LYS 227 H 0.20 0.56 -0.03 -0.55 8.42 8.60 1qk3D1 LYS 227 HA 0.14 -0.03 0.26 -0.75 4.32 3.93 1qk3D1 LYS 227 HB2 0.45 -0.03 0.09 -0.04 1.87 2.34 1qk3D1 LYS 227 HB3 0.18 -0.00 0.11 -0.04 1.79 2.04 1qk3D1 LYS 227 HG2 0.12 -0.05 -0.06 -0.04 1.46 1.43 1qk3D1 LYS 227 HG3 0.13 0.06 -0.42 -0.04 1.46 1.18 1qk3D1 LYS 227 HD2 0.12 0.03 0.09 -0.04 1.69 1.88 1qk3D1 LYS 227 HD3 0.22 -0.03 0.03 -0.04 1.68 1.85 1qk3D1 LYS 227 HE2 0.17 -0.01 -0.01 -0.04 2.99 3.10 1qk3D1 LYS 227 HE3 0.09 0.00 0.01 -0.04 2.99 3.05 1qk3D1 PHE 228 H 0.28 0.30 -0.44 -0.55 8.34 7.93 1qk3D1 PHE 228 HA 0.02 0.09 0.77 -0.75 4.62 4.75 1qk3D1 PHE 228 HB2 0.09 -0.07 0.06 -0.04 3.15 3.19 1qk3D1 PHE 228 HB3 0.26 0.01 0.16 -0.04 3.06 3.45 1qk3D1 PHE 228 HD2 0.04 -0.05 0.02 -0.04 7.28 7.24 1qk3D1 PHE 228 HE2 -0.09 -0.08 -0.02 -0.04 7.38 7.14 1qk3D1 PHE 228 HZ -0.11 -0.08 -0.03 -0.04 7.32 7.06 1qk3D1 GLU 229 H 0.29 0.20 0.06 -0.55 8.60 8.60 1qk3D1 GLU 229 HA 0.09 -0.04 0.22 -0.75 4.29 3.80 1qk3D1 GLU 229 HB2 -0.12 0.12 -0.04 -0.04 2.09 2.01 1qk3D1 GLU 229 HB3 -0.06 -0.10 0.08 -0.04 1.99 1.87 1qk3D1 GLU 229 HG2 0.07 -0.13 0.01 -0.04 2.34 2.25 1qk3D1 GLU 229 HG3 0.06 0.35 0.18 -0.04 2.34 2.89