============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 4 0.900 93.993 -13.400 363.910 -99.200 -91.000 HIS 11 0.900 89.350 -9.503 379.127 -99.200 -91.000 TYR 25 0.840 113.217 -5.507 374.420 -99.200 -91.000 PHE 35 1.000 102.480 5.930 377.480 -99.200 -91.000 HIS 37 0.900 106.157 4.297 369.470 -99.200 -91.000 TYR 40 0.840 111.073 -6.837 371.387 -99.200 -91.000 TYR 46 0.840 98.843 -13.780 368.440 -99.200 -91.000 PHE 51 1.000 106.473 1.153 367.480 -99.200 -91.000 HIS 59 0.900 96.550 0.170 364.180 -99.200 -91.000 HIS 69 0.900 97.523 3.320 367.747 -99.200 -91.000 TYR 101 0.840 94.750 -9.730 419.727 -99.200 -91.000 HIS 102 0.900 103.637 -11.850 417.003 -99.200 -91.000 PHE 110 1.000 112.797 -22.910 419.167 -99.200 -91.000 PHE 130 1.000 106.780 -16.040 386.873 -99.200 -91.000 HIS 147 0.900 101.557 -24.280 413.477 -99.200 -91.000 HIS 152 0.900 102.800 -12.397 407.043 -99.200 -91.000 HIS 157 0.900 94.320 -6.260 408.623 -99.200 -91.000 PHE 165 1.000 89.327 -23.350 410.457 -99.200 -91.000 HIS 171 0.900 97.070 -22.000 396.360 -99.200 -91.000 HIS 180 0.900 102.810 3.863 405.767 -99.200 -91.000 HIS 182 0.900 93.777 -0.423 404.807 -99.200 -91.000 HIS 198 0.900 97.203 -10.293 396.983 -99.200 -91.000 HIS 201 0.900 98.603 -0.503 395.403 -99.200 -91.000 HIS 203 0.900 93.017 -5.910 403.633 -99.200 -91.000 HIS 219 0.900 95.523 -2.760 375.283 -99.200 -91.000 HIS 231 0.900 83.977 -1.400 382.767 -99.200 -91.000 TYR 238 0.840 87.327 -9.763 383.667 -99.200 -91.000 PHE 242 1.000 84.677 1.603 397.757 -99.200 -91.000 PHE 247 1.000 100.747 1.323 398.723 -99.200 -91.000 HIS 250 0.900 87.137 -2.627 399.040 -99.200 -91.000 HIS 259 0.900 87.927 -6.510 413.463 -99.200 -91.000 PHE 260 1.000 84.527 -8.873 413.940 -99.200 -91.000 HIS 271 0.900 105.980 -25.553 415.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1qG1 MET 1 HA -0.03 0.04 0.13 -0.75 4.52 3.90 3k1qG1 MET 1 HB2 -0.20 -0.04 0.02 -0.04 2.15 1.89 3k1qG1 MET 1 HB3 -0.39 -0.04 -0.17 -0.04 2.03 1.39 3k1qG1 MET 1 HG2 -0.42 0.02 -0.03 -0.04 2.63 2.16 3k1qG1 MET 1 HG3 -0.23 -0.01 -0.01 -0.04 2.56 2.27 3k1qG1 MET 1 HE3 -0.47 -0.01 -0.12 -0.04 2.10 1.46 3k1qG1 PRO 2 HA -0.05 0.00 0.58 -0.51 4.44 4.46 3k1qG1 PRO 2 HB2 -0.19 0.03 0.13 -0.04 2.28 2.21 3k1qG1 PRO 2 HB3 -0.04 0.03 0.15 -0.04 2.02 2.11 3k1qG1 PRO 2 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 3k1qG1 PRO 2 HG3 0.01 0.01 0.06 -0.04 2.03 2.08 3k1qG1 PRO 2 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 3k1qG1 PRO 2 HD3 -0.02 0.16 -0.06 -0.04 3.65 3.69 3k1qG1 LEU 3 H -0.06 0.10 0.05 -0.55 8.37 7.91 3k1qG1 LEU 3 HA -0.26 0.05 0.58 -0.75 4.35 3.96 3k1qG1 LEU 3 HB2 -0.02 0.02 0.01 -0.04 1.64 1.61 3k1qG1 LEU 3 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.55 3k1qG1 LEU 3 HG -0.09 -0.08 -0.46 -0.04 1.64 0.96 3k1qG1 LEU 3 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.56 3k1qG1 LEU 3 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 3k1qG1 HIS 4 H -0.27 0.27 0.10 -0.55 8.41 7.96 3k1qG1 HIS 4 HA -0.05 0.17 0.90 -0.75 4.63 4.89 3k1qG1 HIS 4 HB2 -0.06 0.04 -0.04 -0.04 3.26 3.16 3k1qG1 HIS 4 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.10 3k1qG1 HIS 4 HD2 0.01 0.07 -0.17 -0.04 6.97 6.84 3k1qG1 HIS 4 HE1 0.08 0.05 -0.02 -0.04 7.75 7.82 3k1qG1 MET 5 H 0.03 0.15 0.13 -0.55 8.47 8.24 3k1qG1 MET 5 HA -0.01 0.01 0.31 -0.75 4.52 4.09 3k1qG1 MET 5 HB2 -0.03 0.15 0.25 -0.04 2.15 2.47 3k1qG1 MET 5 HB3 -0.01 -0.07 0.15 -0.04 2.03 2.05 3k1qG1 MET 5 HG2 -0.01 0.01 0.06 -0.04 2.63 2.65 3k1qG1 MET 5 HG3 -0.02 0.00 -0.02 -0.04 2.56 2.49 3k1qG1 MET 5 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 3k1qG1 ILE 6 H -0.01 0.13 -0.03 -0.55 8.25 7.79 3k1qG1 ILE 6 HA -0.07 0.08 -0.17 -0.75 4.18 3.27 3k1qG1 ILE 6 HB -0.01 0.02 0.19 -0.04 1.89 2.04 3k1qG1 ILE 6 HG12 0.02 0.07 -0.04 -0.04 1.49 1.49 3k1qG1 ILE 6 HG13 -0.01 0.02 -0.24 -0.04 1.21 0.94 3k1qG1 ILE 6 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.78 3k1qG1 ILE 6 HD13 0.04 -0.02 0.08 -0.04 0.88 0.94 3k1qG1 PRO 7 HA -0.19 0.07 0.21 -0.51 4.44 4.03 3k1qG1 PRO 7 HB2 -0.09 0.05 0.05 -0.04 2.28 2.24 3k1qG1 PRO 7 HB3 -0.13 0.04 0.11 -0.04 2.02 2.00 3k1qG1 PRO 7 HG2 -0.02 0.07 0.09 -0.04 2.03 2.12 3k1qG1 PRO 7 HG3 -0.03 0.06 0.12 -0.04 2.03 2.14 3k1qG1 PRO 7 HD2 -0.03 0.05 -0.06 -0.04 3.68 3.60 3k1qG1 PRO 7 HD3 -0.02 0.10 0.20 -0.04 3.65 3.89 3k1qG1 GLN 8 H -0.06 0.27 -0.29 -0.55 8.47 7.84 3k1qG1 GLN 8 HA 0.05 0.07 0.72 -0.75 4.36 4.44 3k1qG1 GLN 8 HB2 -0.00 0.11 0.09 -0.04 2.15 2.30 3k1qG1 GLN 8 HB3 0.06 0.02 -0.07 -0.04 2.02 1.99 3k1qG1 GLN 8 HG2 0.06 0.03 -0.01 -0.04 2.40 2.44 3k1qG1 GLN 8 HG3 0.14 0.01 -0.05 -0.04 2.39 2.45 3k1qG1 GLN 8 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3k1qG1 GLN 8 HE22 0.08 0.05 -0.05 -0.04 7.69 7.72 3k1qG1 VAL 9 H -0.07 0.51 0.14 -0.55 8.24 8.27 3k1qG1 VAL 9 HA -0.04 0.07 0.76 -0.75 4.13 4.17 3k1qG1 VAL 9 HB -0.16 0.05 0.07 -0.04 2.12 2.05 3k1qG1 VAL 9 HG13 -0.15 -0.00 0.05 -0.04 0.97 0.84 3k1qG1 VAL 9 HG23 -0.14 0.02 0.13 -0.04 0.95 0.91 3k1qG1 ALA 10 H -0.14 0.55 -0.19 -0.55 8.40 8.07 3k1qG1 ALA 10 HA -0.24 0.05 0.24 -0.75 4.34 3.64 3k1qG1 ALA 10 HB3 -0.32 0.01 0.01 -0.04 1.41 1.08 3k1qG1 HIS 11 H -0.14 0.27 -0.12 -0.55 8.41 7.87 3k1qG1 HIS 11 HA -0.12 -0.02 0.21 -0.75 4.63 3.95 3k1qG1 HIS 11 HB2 -0.04 0.02 0.41 -0.04 3.26 3.61 3k1qG1 HIS 11 HB3 -0.05 -0.01 0.10 -0.04 3.20 3.20 3k1qG1 HIS 11 HD2 -0.22 -0.04 0.01 -0.04 6.97 6.67 3k1qG1 HIS 11 HE1 0.15 -0.07 -0.08 -0.04 7.75 7.72 3k1qG1 ALA 12 H 0.05 0.52 -0.18 -0.55 8.40 8.24 3k1qG1 ALA 12 HA 0.02 -0.02 0.37 -0.75 4.34 3.97 3k1qG1 ALA 12 HB3 0.02 0.06 0.13 -0.04 1.41 1.57 3k1qG1 MET 13 H -0.03 0.67 -0.07 -0.55 8.47 8.49 3k1qG1 MET 13 HA 0.02 -0.00 0.51 -0.75 4.52 4.29 3k1qG1 MET 13 HB2 -0.04 0.07 0.09 -0.04 2.15 2.23 3k1qG1 MET 13 HB3 -0.11 0.14 0.14 -0.04 2.03 2.16 3k1qG1 MET 13 HG2 0.04 -0.05 -0.23 -0.04 2.63 2.35 3k1qG1 MET 13 HG3 0.04 -0.02 -0.05 -0.04 2.56 2.49 3k1qG1 MET 13 HE3 0.16 -0.02 -0.15 -0.04 2.10 2.05 3k1qG1 VAL 14 H -0.03 0.67 -0.16 -0.55 8.24 8.18 3k1qG1 VAL 14 HA 0.02 -0.02 0.46 -0.75 4.13 3.84 3k1qG1 VAL 14 HB 0.00 0.02 -0.05 -0.04 2.12 2.05 3k1qG1 VAL 14 HG13 0.00 0.01 -0.24 -0.04 0.97 0.71 3k1qG1 VAL 14 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 3k1qG1 ARG 15 H -0.01 0.51 -0.20 -0.55 8.46 8.21 3k1qG1 ARG 15 HA -0.03 0.01 0.70 -0.75 4.34 4.27 3k1qG1 ARG 15 HB2 -0.03 0.04 0.07 -0.04 1.90 1.94 3k1qG1 ARG 15 HB3 0.00 0.15 0.17 -0.04 1.80 2.08 3k1qG1 ARG 15 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 3k1qG1 ARG 15 HG3 -0.00 0.02 -0.12 -0.04 1.67 1.53 3k1qG1 ARG 15 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3k1qG1 ARG 15 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.18 3k1qG1 ALA 16 H 0.01 0.52 -0.09 -0.55 8.40 8.29 3k1qG1 ALA 16 HA 0.00 0.11 0.56 -0.75 4.34 4.26 3k1qG1 ALA 16 HB3 0.04 0.09 0.06 -0.04 1.41 1.55 3k1qG1 ALA 17 H 0.01 0.35 -0.14 -0.55 8.40 8.08 3k1qG1 ALA 17 HA 0.00 0.10 0.35 -0.75 4.34 4.03 3k1qG1 ALA 17 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 3k1qG1 ALA 18 H -0.02 0.36 -0.46 -0.55 8.40 7.73 3k1qG1 ALA 18 HA -0.04 0.06 0.62 -0.75 4.34 4.23 3k1qG1 ALA 18 HB3 -0.04 0.00 0.05 -0.04 1.41 1.39 3k1qG1 ALA 19 H -0.04 0.33 -0.50 -0.55 8.40 7.65 3k1qG1 ALA 19 HA -0.05 0.15 0.74 -0.75 4.34 4.43 3k1qG1 ALA 19 HB3 -0.07 0.00 0.12 -0.04 1.41 1.41 3k1qG1 GLY 20 H -0.04 0.26 -0.65 -0.55 8.43 7.45 3k1qG1 GLY 20 HA2 -0.03 0.20 0.42 -0.51 4.01 4.09 3k1qG1 GLY 20 HA3 -0.04 -0.02 0.07 -0.51 4.01 3.51 3k1qG1 ARG 21 H -0.09 0.55 0.50 -0.55 8.46 8.88 3k1qG1 ARG 21 HA -0.00 -0.05 0.58 -0.75 4.34 4.11 3k1qG1 ARG 21 HB2 -0.15 0.14 0.25 -0.04 1.90 2.10 3k1qG1 ARG 21 HB3 0.03 -0.10 0.02 -0.04 1.80 1.71 3k1qG1 ARG 21 HG2 -0.07 0.00 -0.04 -0.04 1.67 1.53 3k1qG1 ARG 21 HG3 -0.11 -0.03 0.05 -0.04 1.67 1.53 3k1qG1 ARG 21 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 3k1qG1 ARG 21 HD3 0.08 -0.05 -0.09 -0.04 3.22 3.13 3k1qG1 LEU 22 H 0.01 0.37 0.22 -0.55 8.37 8.42 3k1qG1 LEU 22 HA 0.05 0.09 0.57 -0.75 4.35 4.30 3k1qG1 LEU 22 HB2 0.02 -0.03 -0.68 -0.04 1.64 0.91 3k1qG1 LEU 22 HB3 0.02 0.09 -0.00 -0.04 1.64 1.70 3k1qG1 LEU 22 HG 0.05 -0.10 -0.29 -0.04 1.64 1.26 3k1qG1 LEU 22 HD13 0.05 0.04 -0.06 -0.04 0.93 0.91 3k1qG1 LEU 22 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3k1qG1 THR 23 H 0.08 0.19 0.14 -0.55 8.28 8.14 3k1qG1 THR 23 HA 0.07 0.13 0.77 -0.75 4.39 4.60 3k1qG1 THR 23 HB 0.15 0.10 0.22 -0.04 4.32 4.75 3k1qG1 THR 23 HG23 0.12 0.02 0.04 -0.04 1.22 1.35 3k1qG1 LEU 24 H 0.02 0.39 0.19 -0.55 8.37 8.42 3k1qG1 LEU 24 HA 0.05 -0.00 -0.21 -0.75 4.35 3.44 3k1qG1 LEU 24 HB2 0.01 0.17 0.05 -0.04 1.64 1.82 3k1qG1 LEU 24 HB3 -0.03 -0.04 0.24 -0.04 1.64 1.77 3k1qG1 LEU 24 HG 0.00 -0.18 0.03 -0.04 1.64 1.45 3k1qG1 LEU 24 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.76 3k1qG1 LEU 24 HD23 -0.01 0.04 0.01 -0.04 0.89 0.89 3k1qG1 TYR 25 H 0.08 0.51 0.19 -0.55 8.29 8.51 3k1qG1 TYR 25 HA -0.21 0.21 0.08 -0.75 4.56 3.89 3k1qG1 TYR 25 HB2 -0.27 0.03 0.04 -0.04 3.06 2.82 3k1qG1 TYR 25 HB3 -1.02 -0.00 0.24 -0.04 2.98 2.16 3k1qG1 TYR 25 HD2 -0.52 -0.07 -0.30 -0.04 7.15 6.22 3k1qG1 TYR 25 HE2 -0.03 -0.06 -0.54 -0.04 6.85 6.18 3k1qG1 THR 26 H -0.13 0.33 0.13 -0.55 8.28 8.05 3k1qG1 THR 26 HA 0.20 -0.07 0.92 -0.75 4.39 4.69 3k1qG1 THR 26 HB 0.01 -0.02 -0.03 -0.04 4.32 4.23 3k1qG1 THR 26 HG23 -0.04 0.00 -0.08 -0.04 1.22 1.07 3k1qG1 ARG 27 H 0.32 0.16 0.07 -0.55 8.46 8.45 3k1qG1 ARG 27 HA 0.47 0.08 0.06 -0.75 4.34 4.20 3k1qG1 ARG 27 HB2 0.19 0.05 -0.07 -0.04 1.90 2.04 3k1qG1 ARG 27 HB3 0.26 0.05 0.09 -0.04 1.80 2.16 3k1qG1 ARG 27 HG2 0.16 -0.08 0.08 -0.04 1.67 1.79 3k1qG1 ARG 27 HG3 0.18 0.04 0.03 -0.04 1.67 1.88 3k1qG1 ARG 27 HD2 0.23 0.02 0.01 -0.04 3.22 3.43 3k1qG1 ARG 27 HD3 0.36 0.06 0.04 -0.04 3.22 3.65 3k1qG1 THR 28 H 0.18 0.00 0.26 -0.55 8.28 8.17 3k1qG1 THR 28 HA 0.28 0.28 1.15 -0.75 4.39 5.34 3k1qG1 THR 28 HB 0.13 0.02 0.16 -0.04 4.32 4.59 3k1qG1 THR 28 HG23 0.10 -0.00 0.00 -0.04 1.22 1.28 3k1qG1 ARG 29 H 0.06 0.20 0.13 -0.55 8.46 8.30 3k1qG1 ARG 29 HA -0.12 0.09 0.84 -0.75 4.34 4.40 3k1qG1 ARG 29 HB2 -0.04 -0.08 0.08 -0.04 1.90 1.83 3k1qG1 ARG 29 HB3 -0.11 0.03 0.12 -0.04 1.80 1.79 3k1qG1 ARG 29 HG2 -0.16 -0.05 0.09 -0.04 1.67 1.52 3k1qG1 ARG 29 HG3 -0.07 -0.00 0.07 -0.04 1.67 1.63 3k1qG1 ARG 29 HD2 -0.07 -0.03 0.08 -0.04 3.22 3.16 3k1qG1 ARG 29 HD3 -0.05 -0.04 0.05 -0.04 3.22 3.14 3k1qG1 THR 30 H -0.42 0.13 0.16 -0.55 8.28 7.59 3k1qG1 THR 30 HA -2.56 0.09 0.41 -0.75 4.39 1.57 3k1qG1 THR 30 HB -0.30 -0.05 0.13 -0.04 4.32 4.06 3k1qG1 THR 30 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.07 3k1qG1 GLU 31 H -0.27 0.11 -0.10 -0.55 8.60 7.80 3k1qG1 GLU 31 HA -0.17 0.28 0.74 -0.75 4.29 4.39 3k1qG1 GLU 31 HB2 -0.13 -0.08 -0.13 -0.04 2.09 1.71 3k1qG1 GLU 31 HB3 -0.10 -0.05 -0.13 -0.04 1.99 1.67 3k1qG1 GLU 31 HG2 -0.06 0.01 -0.03 -0.04 2.34 2.22 3k1qG1 GLU 31 HG3 -0.07 0.04 0.04 -0.04 2.34 2.31 3k1qG1 THR 32 H -0.08 0.52 0.05 -0.55 8.28 8.22 3k1qG1 THR 32 HA -0.07 0.08 0.61 -0.75 4.39 4.26 3k1qG1 THR 32 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 3k1qG1 THR 32 HG23 0.05 -0.01 -0.36 -0.04 1.22 0.86 3k1qG1 THR 33 H -0.09 0.39 -0.17 -0.55 8.28 7.85 3k1qG1 THR 33 HA -0.10 0.14 0.59 -0.75 4.39 4.26 3k1qG1 THR 33 HB -0.08 0.01 0.01 -0.04 4.32 4.22 3k1qG1 THR 33 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.07 3k1qG1 ASN 34 H -0.07 0.09 0.08 -0.55 8.53 8.08 3k1qG1 ASN 34 HA -0.09 0.15 0.64 -0.75 4.76 4.70 3k1qG1 ASN 34 HB2 -0.03 -0.01 -0.07 -0.04 2.88 2.72 3k1qG1 ASN 34 HB3 -0.05 0.05 0.04 -0.04 2.79 2.80 3k1qG1 ASN 34 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 3k1qG1 ASN 34 HD22 -0.04 0.00 -0.26 -0.04 7.74 7.40 3k1qG1 PHE 35 H 0.04 0.15 0.03 -0.55 8.34 8.00 3k1qG1 PHE 35 HA -0.11 0.14 -0.65 -0.75 4.62 3.26 3k1qG1 PHE 35 HB2 -0.08 0.02 0.09 -0.04 3.15 3.14 3k1qG1 PHE 35 HB3 -0.11 0.00 0.14 -0.04 3.06 3.06 3k1qG1 PHE 35 HD2 -0.08 -0.01 -0.19 -0.04 7.28 6.96 3k1qG1 PHE 35 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.17 3k1qG1 PHE 35 HZ -0.05 0.05 -0.38 -0.04 7.32 6.90 3k1qG1 ASP 36 H -0.03 0.71 0.25 -0.55 8.40 8.79 3k1qG1 ASP 36 HA -0.60 0.04 0.51 -0.75 4.63 3.82 3k1qG1 ASP 36 HB2 -0.15 -0.04 -0.01 -0.04 2.71 2.47 3k1qG1 ASP 36 HB3 -0.08 0.07 0.10 -0.04 2.70 2.75 3k1qG1 HIS 37 H -0.36 0.47 0.30 -0.55 8.41 8.27 3k1qG1 HIS 37 HA -0.12 -0.04 0.29 -0.75 4.63 4.01 3k1qG1 HIS 37 HB2 -0.38 -0.04 -0.23 -0.04 3.26 2.58 3k1qG1 HIS 37 HB3 -0.22 0.14 -0.15 -0.04 3.20 2.92 3k1qG1 HIS 37 HD2 -0.07 -0.21 -0.27 -0.04 6.97 6.38 3k1qG1 HIS 37 HE1 -0.22 0.00 -0.00 -0.04 7.75 7.48 3k1qG1 ALA 38 H 0.05 0.07 0.08 -0.55 8.40 8.05 3k1qG1 ALA 38 HA 0.06 0.09 0.36 -0.75 4.34 4.09 3k1qG1 ALA 38 HB3 0.09 0.01 -0.28 -0.04 1.41 1.20 3k1qG1 GLU 39 H 0.24 0.53 0.50 -0.55 8.60 9.33 3k1qG1 GLU 39 HA 0.31 0.08 0.81 -0.75 4.29 4.74 3k1qG1 GLU 39 HB2 0.59 -0.12 0.07 -0.04 2.09 2.59 3k1qG1 GLU 39 HB3 0.54 0.03 0.21 -0.04 1.99 2.73 3k1qG1 GLU 39 HG2 0.16 0.02 -0.02 -0.04 2.34 2.46 3k1qG1 GLU 39 HG3 0.03 0.23 0.12 -0.04 2.34 2.69 3k1qG1 TYR 40 H 0.35 0.74 0.34 -0.55 8.29 9.17 3k1qG1 TYR 40 HA 0.06 0.13 0.66 -0.75 4.56 4.66 3k1qG1 TYR 40 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 3k1qG1 TYR 40 HB3 0.01 0.04 -0.23 -0.04 2.98 2.76 3k1qG1 TYR 40 HD2 0.00 -0.09 0.01 -0.04 7.15 7.03 3k1qG1 TYR 40 HE2 -0.43 0.00 -0.09 -0.04 6.85 6.29 3k1qG1 VAL 41 H 0.17 0.64 0.02 -0.55 8.24 8.51 3k1qG1 VAL 41 HA 0.14 0.55 0.95 -0.75 4.13 5.03 3k1qG1 VAL 41 HB 0.11 -0.07 0.20 -0.04 2.12 2.32 3k1qG1 VAL 41 HG13 0.08 -0.02 -0.23 -0.04 0.97 0.76 3k1qG1 VAL 41 HG23 0.11 -0.01 -0.35 -0.04 0.95 0.66 3k1qG1 THR 42 H 0.13 0.25 0.04 -0.55 8.28 8.15 3k1qG1 THR 42 HA 0.08 0.07 -0.08 -0.75 4.39 3.70 3k1qG1 THR 42 HB 0.06 -0.12 0.01 -0.04 4.32 4.24 3k1qG1 THR 42 HG23 0.09 0.05 -0.02 -0.04 1.22 1.30 3k1qG1 CYS 43 H 0.12 0.91 0.14 -0.55 8.50 9.11 3k1qG1 CYS 43 HA 0.08 0.13 0.90 -0.75 4.58 4.93 3k1qG1 CYS 43 HB2 0.08 0.04 0.11 -0.04 2.97 3.16 3k1qG1 CYS 43 HB3 0.13 -0.00 0.30 -0.04 2.97 3.36 3k1qG1 GLY 44 H 0.07 0.35 -0.22 -0.55 8.43 8.08 3k1qG1 GLY 44 HA2 0.06 0.02 0.33 -0.51 4.01 3.90 3k1qG1 GLY 44 HA3 0.07 0.08 0.47 -0.51 4.01 4.12 3k1qG1 ARG 45 H 0.04 0.10 -0.20 -0.55 8.46 7.84 3k1qG1 ARG 45 HA -0.01 0.00 0.19 -0.75 4.34 3.77 3k1qG1 ARG 45 HB2 0.01 0.12 -0.10 -0.04 1.90 1.89 3k1qG1 ARG 45 HB3 -0.09 0.04 0.10 -0.04 1.80 1.81 3k1qG1 ARG 45 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 3k1qG1 ARG 45 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 3k1qG1 ARG 45 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.13 3k1qG1 ARG 45 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 3k1qG1 TYR 46 H 0.20 0.65 -0.63 -0.55 8.29 7.96 3k1qG1 TYR 46 HA -0.00 0.08 0.19 -0.75 4.56 4.07 3k1qG1 TYR 46 HB2 0.01 0.31 0.20 -0.04 3.06 3.54 3k1qG1 TYR 46 HB3 0.00 -0.07 0.11 -0.04 2.98 2.98 3k1qG1 TYR 46 HD2 -0.00 0.04 -0.04 -0.04 7.15 7.10 3k1qG1 TYR 46 HE2 -0.03 0.03 -0.17 -0.04 6.85 6.64 3k1qG1 THR 47 H -0.07 0.35 0.28 -0.55 8.28 8.29 3k1qG1 THR 47 HA 0.09 0.09 0.43 -0.75 4.39 4.24 3k1qG1 THR 47 HB 0.03 0.09 0.05 -0.04 4.32 4.45 3k1qG1 THR 47 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 3k1qG1 ILE 48 H 0.11 0.76 0.33 -0.55 8.25 8.91 3k1qG1 ILE 48 HA 0.09 0.00 0.30 -0.75 4.18 3.82 3k1qG1 ILE 48 HB 0.09 0.06 0.18 -0.04 1.89 2.19 3k1qG1 ILE 48 HG12 0.07 -0.04 -0.12 -0.04 1.49 1.37 3k1qG1 ILE 48 HG13 0.10 0.18 0.09 -0.04 1.21 1.54 3k1qG1 ILE 48 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 3k1qG1 ILE 48 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 3k1qG1 CYS 49 H 0.06 0.71 0.26 -0.55 8.50 8.98 3k1qG1 CYS 49 HA 0.16 0.08 0.33 -0.75 4.58 4.40 3k1qG1 CYS 49 HB2 0.04 0.16 -0.18 -0.04 2.97 2.95 3k1qG1 CYS 49 HB3 -0.01 -0.10 -0.42 -0.04 2.97 2.40 3k1qG1 ALA 50 H 0.15 0.24 -0.20 -0.55 8.40 8.04 3k1qG1 ALA 50 HA 0.05 0.03 -0.16 -0.75 4.34 3.51 3k1qG1 ALA 50 HB3 0.08 -0.02 -0.03 -0.04 1.41 1.40 3k1qG1 PHE 51 H 0.30 0.48 -0.19 -0.55 8.34 8.38 3k1qG1 PHE 51 HA 0.01 0.05 0.68 -0.75 4.62 4.60 3k1qG1 PHE 51 HB2 -0.14 0.12 -0.17 -0.04 3.15 2.92 3k1qG1 PHE 51 HB3 -0.19 -0.13 -0.06 -0.04 3.06 2.64 3k1qG1 PHE 51 HD2 -0.30 0.11 -0.13 -0.04 7.28 6.92 3k1qG1 PHE 51 HE2 -0.20 -0.12 -0.05 -0.04 7.38 6.97 3k1qG1 PHE 51 HZ -0.06 -0.09 -0.01 -0.04 7.32 7.12 3k1qG1 CYS 52 H -0.16 0.79 0.00 -0.55 8.50 8.59 3k1qG1 CYS 52 HA -1.56 0.15 0.55 -0.75 4.58 2.96 3k1qG1 CYS 52 HB2 -1.58 0.02 0.25 -0.04 2.97 1.61 3k1qG1 CYS 52 HB3 -0.49 -0.29 0.16 -0.04 2.97 2.31 3k1qG1 LEU 53 H -0.19 0.22 -0.24 -0.55 8.37 7.62 3k1qG1 LEU 53 HA 0.02 -0.05 0.10 -0.75 4.35 3.67 3k1qG1 LEU 53 HB2 0.08 0.17 0.21 -0.04 1.64 2.06 3k1qG1 LEU 53 HB3 0.19 -0.11 0.01 -0.04 1.64 1.69 3k1qG1 LEU 53 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 3k1qG1 LEU 53 HD13 0.10 0.02 -0.05 -0.04 0.93 0.95 3k1qG1 LEU 53 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.57 3k1qG1 THR 54 H -0.26 0.22 -0.92 -0.55 8.28 6.77 3k1qG1 THR 54 HA -0.01 0.05 0.51 -0.75 4.39 4.19 3k1qG1 THR 54 HB -0.11 0.08 0.18 -0.04 4.32 4.42 3k1qG1 THR 54 HG23 0.03 -0.03 0.13 -0.04 1.22 1.31 3k1qG1 THR 55 H -0.02 0.22 0.16 -0.55 8.28 8.09 3k1qG1 THR 55 HA 0.03 0.03 0.75 -0.75 4.39 4.45 3k1qG1 THR 55 HB 0.08 0.14 -0.25 -0.04 4.32 4.26 3k1qG1 THR 55 HG23 0.13 -0.03 -0.47 -0.04 1.22 0.81 3k1qG1 LEU 56 H 0.01 0.61 0.12 -0.55 8.37 8.57 3k1qG1 LEU 56 HA -0.02 0.14 0.45 -0.75 4.35 4.17 3k1qG1 LEU 56 HB2 -0.05 0.16 0.06 -0.04 1.64 1.76 3k1qG1 LEU 56 HB3 -0.07 -0.08 0.07 -0.04 1.64 1.52 3k1qG1 LEU 56 HG -0.06 0.04 0.10 -0.04 1.64 1.68 3k1qG1 LEU 56 HD13 -0.09 0.01 0.01 -0.04 0.93 0.81 3k1qG1 LEU 56 HD23 -0.09 -0.01 0.05 -0.04 0.89 0.81 3k1qG1 ALA 57 H -0.07 0.56 0.18 -0.55 8.40 8.53 3k1qG1 ALA 57 HA -0.20 0.13 0.34 -0.75 4.34 3.85 3k1qG1 ALA 57 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 3k1qG1 PRO 58 HA -0.19 0.05 0.51 -0.51 4.44 4.30 3k1qG1 PRO 58 HB2 -0.11 0.14 -0.21 -0.04 2.28 2.06 3k1qG1 PRO 58 HB3 -0.32 -0.03 -0.00 -0.04 2.02 1.63 3k1qG1 PRO 58 HG2 -0.30 0.00 -0.02 -0.04 2.03 1.67 3k1qG1 PRO 58 HG3 -1.03 0.01 0.02 -0.04 2.03 0.99 3k1qG1 PRO 58 HD2 -0.26 0.07 0.19 -0.04 3.68 3.63 3k1qG1 PRO 58 HD3 -0.55 0.22 0.14 -0.04 3.65 3.43 3k1qG1 HIS 59 H -0.08 0.23 0.06 -0.55 8.41 8.07 3k1qG1 HIS 59 HA -0.03 0.10 -0.02 -0.75 4.63 3.93 3k1qG1 HIS 59 HB2 0.18 -0.01 0.10 -0.04 3.26 3.49 3k1qG1 HIS 59 HB3 0.08 -0.03 -0.01 -0.04 3.20 3.20 3k1qG1 HIS 59 HD2 -0.03 -0.02 -0.02 -0.04 6.97 6.86 3k1qG1 HIS 59 HE1 0.07 0.17 0.38 -0.04 7.75 8.33 3k1qG1 ALA 60 H 0.14 0.14 0.02 -0.55 8.40 8.15 3k1qG1 ALA 60 HA 0.05 0.22 0.04 -0.75 4.34 3.89 3k1qG1 ALA 60 HB3 0.07 0.01 0.15 -0.04 1.41 1.60 3k1qG1 ASN 61 H 0.03 0.20 0.07 -0.55 8.53 8.29 3k1qG1 ASN 61 HA 0.05 0.27 0.88 -0.75 4.76 5.20 3k1qG1 ASN 61 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 3k1qG1 ASN 61 HB3 0.03 -0.02 0.24 -0.04 2.79 3.00 3k1qG1 ASN 61 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 3k1qG1 ASN 61 HD22 0.03 -0.05 0.08 -0.04 7.74 7.77 3k1qG1 VAL 62 H 0.08 0.14 -0.52 -0.55 8.24 7.39 3k1qG1 VAL 62 HA 0.05 0.19 0.71 -0.75 4.13 4.33 3k1qG1 VAL 62 HB 0.06 -0.03 0.21 -0.04 2.12 2.32 3k1qG1 VAL 62 HG13 0.03 -0.03 0.05 -0.04 0.97 0.97 3k1qG1 VAL 62 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 3k1qG1 LYS 63 H 0.09 0.40 -0.04 -0.55 8.42 8.32 3k1qG1 LYS 63 HA 0.21 0.06 0.40 -0.75 4.32 4.24 3k1qG1 LYS 63 HB2 0.10 0.05 0.16 -0.04 1.87 2.14 3k1qG1 LYS 63 HB3 0.13 0.03 0.12 -0.04 1.79 2.03 3k1qG1 LYS 63 HG2 0.19 0.04 0.04 -0.04 1.46 1.69 3k1qG1 LYS 63 HG3 0.40 -0.01 0.06 -0.04 1.46 1.87 3k1qG1 LYS 63 HD2 0.12 -0.11 -0.21 -0.04 1.69 1.46 3k1qG1 LYS 63 HD3 0.11 0.06 0.02 -0.04 1.68 1.82 3k1qG1 LYS 63 HE2 0.09 0.03 0.01 -0.04 2.99 3.07 3k1qG1 LYS 63 HE3 0.20 0.02 -0.00 -0.04 2.99 3.16 3k1qG1 THR 64 H 0.05 0.07 -0.29 -0.55 8.28 7.56 3k1qG1 THR 64 HA -0.00 0.10 0.33 -0.75 4.39 4.07 3k1qG1 THR 64 HB -0.01 0.08 -0.08 -0.04 4.32 4.27 3k1qG1 THR 64 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 3k1qG1 ILE 65 H 0.03 0.15 -0.01 -0.55 8.25 7.87 3k1qG1 ILE 65 HA -0.06 0.13 0.88 -0.75 4.18 4.38 3k1qG1 ILE 65 HB -0.11 0.07 0.00 -0.04 1.89 1.81 3k1qG1 ILE 65 HG12 0.04 -0.10 0.09 -0.04 1.49 1.48 3k1qG1 ILE 65 HG13 0.10 0.12 0.02 -0.04 1.21 1.40 3k1qG1 ILE 65 HG23 -0.03 -0.00 0.01 -0.04 0.93 0.86 3k1qG1 ILE 65 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 3k1qG1 GLN 66 H 0.15 0.46 -0.08 -0.55 8.47 8.45 3k1qG1 GLN 66 HA 0.47 0.29 0.76 -0.75 4.36 5.12 3k1qG1 GLN 66 HB2 0.24 -0.02 0.09 -0.04 2.15 2.42 3k1qG1 GLN 66 HB3 0.40 -0.02 0.16 -0.04 2.02 2.51 3k1qG1 GLN 66 HG2 0.20 0.06 0.01 -0.04 2.40 2.63 3k1qG1 GLN 66 HG3 0.22 0.37 0.25 -0.04 2.39 3.19 3k1qG1 GLN 66 HE21 0.29 0.02 -0.04 -0.04 6.97 7.20 3k1qG1 GLN 66 HE22 0.31 0.33 0.17 -0.04 7.69 8.46 3k1qG1 ASP 67 H 0.12 0.69 0.11 -0.55 8.40 8.78 3k1qG1 ASP 67 HA -0.22 0.00 0.60 -0.75 4.63 4.25 3k1qG1 ASP 67 HB2 -0.10 0.15 0.14 -0.04 2.71 2.86 3k1qG1 ASP 67 HB3 -0.23 -0.03 0.03 -0.04 2.70 2.43 3k1qG1 SER 68 H -0.06 0.23 -0.38 -0.55 8.46 7.71 3k1qG1 SER 68 HA -0.18 -0.02 0.72 -0.75 4.49 4.25 3k1qG1 SER 68 HB2 -0.10 -0.05 0.29 -0.04 3.95 4.04 3k1qG1 SER 68 HB3 -0.13 -0.01 -0.01 -0.04 3.93 3.73 3k1qG1 HIS 69 H 0.07 0.60 -0.14 -0.55 8.41 8.40 3k1qG1 HIS 69 HA -0.07 -0.01 0.53 -0.75 4.63 4.32 3k1qG1 HIS 69 HB2 0.00 0.33 0.20 -0.04 3.26 3.76 3k1qG1 HIS 69 HB3 -0.03 -0.14 -0.23 -0.04 3.20 2.76 3k1qG1 HIS 69 HD2 0.01 -0.09 -0.24 -0.04 6.97 6.61 3k1qG1 HIS 69 HE1 0.25 -0.16 0.03 -0.04 7.75 7.83 3k1qG1 ALA 70 H -0.06 0.27 -0.22 -0.55 8.40 7.85 3k1qG1 ALA 70 HA -0.11 -0.03 0.29 -0.75 4.34 3.74 3k1qG1 ALA 70 HB3 -0.37 0.04 0.15 -0.04 1.41 1.18 3k1qG1 CYS 71 H -0.99 0.80 0.18 -0.55 8.50 7.94 3k1qG1 CYS 71 HA -0.90 -0.06 0.35 -0.75 4.58 3.22 3k1qG1 CYS 71 HB2 -0.26 0.06 0.20 -0.04 2.97 2.93 3k1qG1 CYS 71 HB3 -0.12 -0.06 0.10 -0.04 2.97 2.85 3k1qG1 SER 72 H -0.17 0.55 -0.53 -0.55 8.46 7.75 3k1qG1 SER 72 HA -0.06 -0.04 0.46 -0.75 4.49 4.09 3k1qG1 SER 72 HB2 -0.09 0.32 0.10 -0.04 3.95 4.25 3k1qG1 SER 72 HB3 -0.08 -0.16 -0.01 -0.04 3.93 3.64 3k1qG1 ARG 73 H -0.11 0.52 -0.02 -0.55 8.46 8.29 3k1qG1 ARG 73 HA -0.06 0.12 0.98 -0.75 4.34 4.63 3k1qG1 ARG 73 HB2 -0.01 -0.19 0.20 -0.04 1.90 1.86 3k1qG1 ARG 73 HB3 -0.42 -0.00 0.08 -0.04 1.80 1.42 3k1qG1 ARG 73 HG2 -0.09 0.22 0.13 -0.04 1.67 1.89 3k1qG1 ARG 73 HG3 0.11 0.10 0.01 -0.04 1.67 1.84 3k1qG1 ARG 73 HD2 0.05 0.01 -0.06 -0.04 3.22 3.17 3k1qG1 ARG 73 HD3 0.09 -0.09 -0.06 -0.04 3.22 3.12 3k1qG1 GLN 74 H 0.15 0.74 -0.45 -0.55 8.47 8.36 3k1qG1 GLN 74 HA 0.18 -0.05 0.52 -0.75 4.36 4.26 3k1qG1 GLN 74 HB2 0.37 0.10 0.18 -0.04 2.15 2.77 3k1qG1 GLN 74 HB3 0.10 0.03 0.06 -0.04 2.02 2.18 3k1qG1 GLN 74 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.40 3k1qG1 GLN 74 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 3k1qG1 GLN 74 HE21 -0.45 0.03 -0.00 -0.04 6.97 6.50 3k1qG1 GLN 74 HE22 -0.22 -0.10 0.11 -0.04 7.69 7.44 3k1qG1 PRO 75 HA 0.00 0.07 0.66 -0.51 4.44 4.67 3k1qG1 PRO 75 HB2 0.01 -0.00 0.18 -0.04 2.28 2.43 3k1qG1 PRO 75 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 3k1qG1 PRO 75 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 3k1qG1 PRO 75 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 3k1qG1 PRO 75 HD2 0.02 0.35 0.10 -0.04 3.68 4.11 3k1qG1 PRO 75 HD3 0.03 0.09 -0.11 -0.04 3.65 3.62 3k1qG1 ASN 76 H 0.03 0.25 -0.25 -0.55 8.53 8.02 3k1qG1 ASN 76 HA 0.04 0.02 -0.05 -0.75 4.76 4.01 3k1qG1 ASN 76 HB2 0.08 -0.07 0.10 -0.04 2.88 2.95 3k1qG1 ASN 76 HB3 0.08 0.11 0.05 -0.04 2.79 2.99 3k1qG1 ASN 76 HD21 0.09 -0.01 -0.18 -0.04 7.03 6.89 3k1qG1 ASN 76 HD22 0.06 0.04 -0.25 -0.04 7.74 7.55 3k1qG1 GLU 77 H 0.04 0.65 0.04 -0.55 8.60 8.79 3k1qG1 GLU 77 HA -0.02 0.05 0.64 -0.75 4.29 4.20 3k1qG1 GLU 77 HB2 0.01 0.02 0.04 -0.04 2.09 2.11 3k1qG1 GLU 77 HB3 -0.12 0.01 0.15 -0.04 1.99 1.99 3k1qG1 GLU 77 HG2 -0.22 -0.01 -0.11 -0.04 2.34 1.96 3k1qG1 GLU 77 HG3 -0.12 0.02 0.04 -0.04 2.34 2.25 3k1qG1 ALA 78 H -0.05 0.46 -0.09 -0.55 8.40 8.17 3k1qG1 ALA 78 HA -0.06 -0.05 0.23 -0.75 4.34 3.72 3k1qG1 ALA 78 HB3 -0.04 0.03 0.19 -0.04 1.41 1.55 3k1qG1 ILE 79 H -0.02 0.64 -0.01 -0.55 8.25 8.31 3k1qG1 ILE 79 HA -0.03 -0.02 0.18 -0.75 4.18 3.54 3k1qG1 ILE 79 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 3k1qG1 ILE 79 HG12 -0.00 0.09 -0.06 -0.04 1.49 1.48 3k1qG1 ILE 79 HG13 -0.01 0.14 -0.06 -0.04 1.21 1.23 3k1qG1 ILE 79 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 3k1qG1 ILE 79 HD13 -0.00 -0.04 -0.13 -0.04 0.88 0.67 3k1qG1 ARG 80 H -0.01 0.50 -0.09 -0.55 8.46 8.31 3k1qG1 ARG 80 HA -0.02 0.29 0.49 -0.75 4.34 4.35 3k1qG1 ARG 80 HB2 0.00 -0.07 0.22 -0.04 1.90 2.01 3k1qG1 ARG 80 HB3 -0.01 0.19 0.33 -0.04 1.80 2.27 3k1qG1 ARG 80 HG2 -0.01 0.19 0.15 -0.04 1.67 1.97 3k1qG1 ARG 80 HG3 0.00 -0.15 0.07 -0.04 1.67 1.55 3k1qG1 ARG 80 HD2 -0.02 -0.02 -0.45 -0.04 3.22 2.69 3k1qG1 ARG 80 HD3 -0.01 -0.04 0.08 -0.04 3.22 3.21 3k1qG1 SER 81 H -0.03 0.56 0.01 -0.55 8.46 8.45 3k1qG1 SER 81 HA -0.02 0.03 0.39 -0.75 4.49 4.13 3k1qG1 SER 81 HB2 -0.03 0.08 0.19 -0.04 3.95 4.14 3k1qG1 SER 81 HB3 -0.03 -0.09 0.14 -0.04 3.93 3.91 3k1qG1 LEU 82 H -0.01 0.55 -0.10 -0.55 8.37 8.26 3k1qG1 LEU 82 HA 0.05 -0.09 0.05 -0.75 4.35 3.60 3k1qG1 LEU 82 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 3k1qG1 LEU 82 HB3 -0.01 0.13 0.18 -0.04 1.64 1.90 3k1qG1 LEU 82 HG 0.16 -0.02 -0.11 -0.04 1.64 1.63 3k1qG1 LEU 82 HD13 0.11 -0.03 0.03 -0.04 0.93 1.01 3k1qG1 LEU 82 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 3k1qG1 VAL 83 H -0.01 0.71 0.06 -0.55 8.24 8.46 3k1qG1 VAL 83 HA 0.01 -0.08 0.38 -0.75 4.13 3.69 3k1qG1 VAL 83 HB -0.03 0.18 0.20 -0.04 2.12 2.43 3k1qG1 VAL 83 HG13 -0.02 0.08 -0.01 -0.04 0.97 0.97 3k1qG1 VAL 83 HG23 -0.10 0.00 0.13 -0.04 0.95 0.94 3k1qG1 GLU 84 H -0.00 0.57 -0.00 -0.55 8.60 8.62 3k1qG1 GLU 84 HA -0.01 -0.03 0.26 -0.75 4.29 3.76 3k1qG1 GLU 84 HB2 -0.00 0.23 0.31 -0.04 2.09 2.59 3k1qG1 GLU 84 HB3 -0.00 -0.12 0.03 -0.04 1.99 1.86 3k1qG1 GLU 84 HG2 -0.02 0.08 0.13 -0.04 2.34 2.49 3k1qG1 GLU 84 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 3k1qG1 VAL 85 H 0.02 0.61 0.02 -0.55 8.24 8.34 3k1qG1 VAL 85 HA 0.03 -0.09 0.33 -0.75 4.13 3.64 3k1qG1 VAL 85 HB 0.08 0.32 0.15 -0.04 2.12 2.63 3k1qG1 VAL 85 HG13 0.06 -0.03 -0.01 -0.04 0.97 0.94 3k1qG1 VAL 85 HG23 0.02 0.03 -0.04 -0.04 0.95 0.92 3k1qG1 SER 86 H 0.13 0.66 0.03 -0.55 8.46 8.74 3k1qG1 SER 86 HA 0.16 -0.09 0.22 -0.75 4.49 4.02 3k1qG1 SER 86 HB2 0.21 0.15 0.13 -0.04 3.95 4.39 3k1qG1 SER 86 HB3 0.33 -0.13 0.05 -0.04 3.93 4.14 3k1qG1 ASP 87 H 0.06 0.60 -0.37 -0.55 8.40 8.14 3k1qG1 ASP 87 HA 0.03 0.07 0.55 -0.75 4.63 4.54 3k1qG1 ASP 87 HB2 0.01 0.05 0.22 -0.04 2.71 2.95 3k1qG1 ASP 87 HB3 0.01 -0.06 0.27 -0.04 2.70 2.87 3k1qG1 LYS 88 H 0.03 0.17 -0.67 -0.55 8.42 7.39 3k1qG1 LYS 88 HA 0.01 -0.14 0.33 -0.75 4.32 3.77 3k1qG1 LYS 88 HB2 0.01 0.20 -0.07 -0.04 1.87 1.97 3k1qG1 LYS 88 HB3 0.00 -0.12 -0.13 -0.04 1.79 1.50 3k1qG1 LYS 88 HG2 0.00 -0.21 -0.02 -0.04 1.46 1.20 3k1qG1 LYS 88 HG3 0.00 0.25 -0.52 -0.04 1.46 1.15 3k1qG1 LYS 88 HD2 0.00 0.01 -0.52 -0.04 1.69 1.15 3k1qG1 LYS 88 HD3 0.00 -0.09 -0.14 -0.04 1.68 1.42 3k1qG1 LYS 88 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.82 3k1qG1 LYS 88 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 3k1qG1 ALA 89 H 0.02 1.12 0.20 -0.55 8.40 9.19 3k1qG1 ALA 89 HA -0.02 -0.02 0.34 -0.75 4.34 3.89 3k1qG1 ALA 89 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 3k1qG1 GLN 90 H -0.07 0.30 0.17 -0.55 8.47 8.32 3k1qG1 GLN 90 HA -0.08 0.06 0.53 -0.75 4.36 4.12 3k1qG1 GLN 90 HB2 -0.16 -0.16 0.13 -0.04 2.15 1.92 3k1qG1 GLN 90 HB3 0.08 0.15 -0.26 -0.04 2.02 1.95 3k1qG1 GLN 90 HG2 0.16 -0.02 0.01 -0.04 2.40 2.51 3k1qG1 GLN 90 HG3 -0.01 0.02 -0.07 -0.04 2.39 2.28 3k1qG1 GLN 90 HE21 -0.56 0.15 -0.08 -0.04 6.97 6.45 3k1qG1 GLN 90 HE22 -0.85 -0.11 -0.03 -0.04 7.69 6.67 3k1qG1 THR 91 H -0.51 0.12 0.10 -0.55 8.28 7.44 3k1qG1 THR 91 HA -0.26 -0.08 0.33 -0.75 4.39 3.63 3k1qG1 THR 91 HB 0.08 0.09 -0.01 -0.04 4.32 4.43 3k1qG1 THR 91 HG23 -0.28 -0.01 0.06 -0.04 1.22 0.95 3k1qG1 ALA 92 H -0.30 -0.02 0.14 -0.55 8.40 7.67 3k1qG1 ALA 92 HA -0.26 0.11 0.16 -0.75 4.34 3.59 3k1qG1 ALA 92 HB3 -0.19 0.00 0.12 -0.04 1.41 1.30 3k1qG1 LEU 93 H -0.18 0.14 0.14 -0.55 8.37 7.93 3k1qG1 LEU 93 HA -0.14 0.10 0.50 -0.75 4.35 4.06 3k1qG1 LEU 93 HB2 -0.11 0.08 0.16 -0.04 1.64 1.73 3k1qG1 LEU 93 HB3 -0.11 -0.09 0.23 -0.04 1.64 1.63 3k1qG1 LEU 93 HG -0.08 -0.13 -0.06 -0.04 1.64 1.34 3k1qG1 LEU 93 HD13 -0.09 0.04 -0.08 -0.04 0.93 0.76 3k1qG1 LEU 93 HD23 -0.08 0.05 0.03 -0.04 0.89 0.85 3k1qG1 VAL 94 H -0.18 0.48 0.25 -0.55 8.24 8.24 3k1qG1 VAL 94 HA -0.05 -0.01 0.45 -0.75 4.13 3.76 3k1qG1 VAL 94 HB 0.13 0.01 0.24 -0.04 2.12 2.47 3k1qG1 VAL 94 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 3k1qG1 VAL 94 HG23 -0.12 0.03 -0.07 -0.04 0.95 0.75 3k1qG1 GLY 95 H -0.03 0.18 0.22 -0.55 8.43 8.25 3k1qG1 GLY 95 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 3k1qG1 GLY 95 HA3 -0.01 0.06 0.69 -0.51 4.01 4.24 3k1qG1 SER 96 H -0.03 0.23 0.14 -0.55 8.46 8.26 3k1qG1 SER 96 HA -0.05 -0.04 0.78 -0.75 4.49 4.43 3k1qG1 SER 96 HB2 -0.07 0.24 -0.00 -0.04 3.95 4.08 3k1qG1 SER 96 HB3 -0.06 -0.02 0.07 -0.04 3.93 3.88 3k1qG1 ARG 97 H -0.04 0.19 -0.08 -0.55 8.46 7.97 3k1qG1 ARG 97 HA -0.00 0.04 0.04 -0.75 4.34 3.67 3k1qG1 ARG 97 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.80 3k1qG1 ARG 97 HB3 0.02 0.04 -0.14 -0.04 1.80 1.67 3k1qG1 ARG 97 HG2 0.00 0.05 -0.13 -0.04 1.67 1.55 3k1qG1 ARG 97 HG3 -0.03 -0.09 -0.30 -0.04 1.67 1.21 3k1qG1 ARG 97 HD2 0.05 -0.06 -0.14 -0.04 3.22 3.03 3k1qG1 ARG 97 HD3 0.05 -0.04 -0.09 -0.04 3.22 3.09 3k1qG1 THR 98 H 0.02 0.11 -0.06 -0.55 8.28 7.80 3k1qG1 THR 98 HA 0.09 0.08 0.31 -0.75 4.39 4.13 3k1qG1 THR 98 HB 0.38 0.13 0.32 -0.04 4.32 5.11 3k1qG1 THR 98 HG23 0.12 -0.02 0.08 -0.04 1.22 1.36 3k1qG1 VAL 99 H 0.03 0.46 -0.29 -0.55 8.24 7.88 3k1qG1 VAL 99 HA 0.00 0.04 0.38 -0.75 4.13 3.80 3k1qG1 VAL 99 HB -0.03 0.01 0.44 -0.04 2.12 2.50 3k1qG1 VAL 99 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 3k1qG1 VAL 99 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 3k1qG1 ASP 100 H 0.01 0.35 0.16 -0.55 8.40 8.36 3k1qG1 ASP 100 HA 0.01 0.04 0.54 -0.75 4.63 4.47 3k1qG1 ASP 100 HB2 0.01 0.16 -0.26 -0.04 2.71 2.57 3k1qG1 ASP 100 HB3 0.02 -0.06 -0.04 -0.04 2.70 2.58 3k1qG1 TYR 101 H 0.22 0.68 0.06 -0.55 8.29 8.70 3k1qG1 TYR 101 HA 0.04 0.11 0.66 -0.75 4.56 4.61 3k1qG1 TYR 101 HB2 0.02 0.03 -0.16 -0.04 3.06 2.91 3k1qG1 TYR 101 HB3 0.05 0.26 0.22 -0.04 2.98 3.47 3k1qG1 TYR 101 HD2 0.02 0.13 0.05 -0.04 7.15 7.31 3k1qG1 TYR 101 HE2 0.03 -0.06 0.05 -0.04 6.85 6.83 3k1qG1 HIS 102 H 0.28 0.14 -0.43 -0.55 8.41 7.86 3k1qG1 HIS 102 HA 0.05 0.14 0.25 -0.75 4.63 4.32 3k1qG1 HIS 102 HB2 0.02 0.09 0.07 -0.04 3.26 3.40 3k1qG1 HIS 102 HB3 0.04 -0.00 -0.21 -0.04 3.20 2.99 3k1qG1 HIS 102 HD2 -0.01 -0.03 -0.90 -0.04 6.97 5.99 3k1qG1 HIS 102 HE1 -0.02 -0.03 -0.16 -0.04 7.75 7.49 3k1qG1 GLU 103 H -0.10 0.77 0.23 -0.55 8.60 8.95 3k1qG1 GLU 103 HA -0.11 0.00 0.67 -0.75 4.29 4.10 3k1qG1 GLU 103 HB2 0.01 0.04 -0.37 -0.04 2.09 1.72 3k1qG1 GLU 103 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 3k1qG1 GLU 103 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 3k1qG1 GLU 103 HG3 -0.04 0.00 -0.27 -0.04 2.34 1.99 3k1qG1 LEU 104 H -0.13 0.16 0.07 -0.55 8.37 7.92 3k1qG1 LEU 104 HA -0.12 0.16 0.90 -0.75 4.35 4.54 3k1qG1 LEU 104 HB2 -0.17 0.03 -0.03 -0.04 1.64 1.43 3k1qG1 LEU 104 HB3 -0.13 0.00 0.14 -0.04 1.64 1.61 3k1qG1 LEU 104 HG -0.19 -0.06 -0.22 -0.04 1.64 1.13 3k1qG1 LEU 104 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.68 3k1qG1 LEU 104 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.71 3k1qG1 ASP 105 H -0.07 0.75 0.05 -0.55 8.40 8.58 3k1qG1 ASP 105 HA -0.09 0.15 0.90 -0.75 4.63 4.83 3k1qG1 ASP 105 HB2 -0.02 0.15 0.37 -0.04 2.71 3.16 3k1qG1 ASP 105 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.70 3k1qG1 VAL 106 H -0.23 0.27 -0.12 -0.55 8.24 7.61 3k1qG1 VAL 106 HA -0.75 0.09 -0.00 -0.75 4.13 2.72 3k1qG1 VAL 106 HB -0.97 0.01 0.10 -0.04 2.12 1.22 3k1qG1 VAL 106 HG13 -0.86 0.00 -0.17 -0.04 0.97 -0.11 3k1qG1 VAL 106 HG23 -0.24 0.02 0.02 -0.04 0.95 0.70 3k1qG1 LYS 107 H -0.04 0.71 -0.13 -0.55 8.42 8.41 3k1qG1 LYS 107 HA -0.02 0.09 -0.14 -0.75 4.32 3.49 3k1qG1 LYS 107 HB2 -0.01 0.11 0.03 -0.04 1.87 1.96 3k1qG1 LYS 107 HB3 0.01 -0.01 0.09 -0.04 1.79 1.83 3k1qG1 LYS 107 HG2 -0.03 0.01 -0.15 -0.04 1.46 1.25 3k1qG1 LYS 107 HG3 -0.06 -0.08 -0.25 -0.04 1.46 1.03 3k1qG1 LYS 107 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 3k1qG1 LYS 107 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3k1qG1 LYS 107 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3k1qG1 LYS 107 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 3k1qG1 ALA 108 H 0.12 0.32 0.20 -0.55 8.40 8.49 3k1qG1 ALA 108 HA 0.17 0.01 0.41 -0.75 4.34 4.18 3k1qG1 ALA 108 HB3 0.06 0.01 -0.00 -0.04 1.41 1.45 3k1qG1 GLY 109 H 0.11 0.34 0.45 -0.55 8.43 8.79 3k1qG1 GLY 109 HA2 0.10 0.04 0.73 -0.51 4.01 4.37 3k1qG1 GLY 109 HA3 0.09 -0.02 0.33 -0.51 4.01 3.90 3k1qG1 PHE 110 H 0.23 0.09 -0.51 -0.55 8.34 7.60 3k1qG1 PHE 110 HA 0.01 0.11 -0.11 -0.75 4.62 3.88 3k1qG1 PHE 110 HB2 0.07 0.28 -0.20 -0.04 3.15 3.25 3k1qG1 PHE 110 HB3 -0.00 -0.07 -0.33 -0.04 3.06 2.62 3k1qG1 PHE 110 HD2 -0.01 -0.06 -0.43 -0.04 7.28 6.73 3k1qG1 PHE 110 HE2 -0.01 0.23 -0.19 -0.04 7.38 7.38 3k1qG1 PHE 110 HZ -0.00 0.03 -0.06 -0.04 7.32 7.24 3k1qG1 VAL 111 H 0.09 0.46 0.32 -0.55 8.24 8.56 3k1qG1 VAL 111 HA 0.07 0.16 0.62 -0.75 4.13 4.23 3k1qG1 VAL 111 HB 0.02 -0.09 0.28 -0.04 2.12 2.29 3k1qG1 VAL 111 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 3k1qG1 VAL 111 HG23 0.04 0.05 0.14 -0.04 0.95 1.14 3k1qG1 ALA 112 H 0.07 0.90 0.25 -0.55 8.40 9.07 3k1qG1 ALA 112 HA -0.04 0.54 0.89 -0.75 4.34 4.98 3k1qG1 ALA 112 HB3 -0.02 -0.09 0.07 -0.04 1.41 1.33 3k1qG1 PRO 113 HA 0.02 0.19 0.79 -0.51 4.44 4.94 3k1qG1 PRO 113 HB2 0.04 -0.03 0.06 -0.04 2.28 2.32 3k1qG1 PRO 113 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 3k1qG1 PRO 113 HG2 0.00 -0.05 0.00 -0.04 2.03 1.95 3k1qG1 PRO 113 HG3 0.02 -0.01 -0.02 -0.04 2.03 1.98 3k1qG1 PRO 113 HD2 -0.01 0.29 -0.39 -0.04 3.68 3.52 3k1qG1 PRO 113 HD3 0.02 0.04 -0.40 -0.04 3.65 3.27 3k1qG1 THR 114 H 0.04 0.73 0.47 -0.55 8.28 8.97 3k1qG1 THR 114 HA 0.10 -0.04 0.39 -0.75 4.39 4.08 3k1qG1 THR 114 HB 0.06 0.15 0.32 -0.04 4.32 4.82 3k1qG1 THR 114 HG23 0.07 0.04 -0.10 -0.04 1.22 1.20 3k1qG1 ALA 115 H 0.13 0.52 0.16 -0.55 8.40 8.67 3k1qG1 ALA 115 HA 0.10 0.18 0.99 -0.75 4.34 4.86 3k1qG1 ALA 115 HB3 0.17 0.01 -0.06 -0.04 1.41 1.48 3k1qG1 ASP 116 H 0.06 0.78 0.31 -0.55 8.40 8.99 3k1qG1 ASP 116 HA -0.03 -0.05 0.37 -0.75 4.63 4.17 3k1qG1 ASP 116 HB2 0.09 -0.01 0.05 -0.04 2.71 2.80 3k1qG1 ASP 116 HB3 -0.23 -0.05 0.24 -0.04 2.70 2.62 3k1qG1 GLU 117 H -0.94 0.18 0.30 -0.55 8.60 7.61 3k1qG1 GLU 117 HA -0.23 0.15 0.24 -0.75 4.29 3.69 3k1qG1 GLU 117 HB2 -0.77 -0.03 0.24 -0.04 2.09 1.49 3k1qG1 GLU 117 HB3 -0.36 -0.20 0.19 -0.04 1.99 1.58 3k1qG1 GLU 117 HG2 -0.19 0.40 0.05 -0.04 2.34 2.56 3k1qG1 GLU 117 HG3 -0.16 -0.11 0.02 -0.04 2.34 2.06 3k1qG1 THR 118 H -0.12 0.24 0.03 -0.55 8.28 7.88 3k1qG1 THR 118 HA 0.00 -0.03 -0.11 -0.75 4.39 3.50 3k1qG1 THR 118 HB -0.03 -0.03 -0.20 -0.04 4.32 4.01 3k1qG1 THR 118 HG23 0.11 0.03 -0.15 -0.04 1.22 1.17 3k1qG1 ILE 119 H -0.14 0.41 0.17 -0.55 8.25 8.14 3k1qG1 ILE 119 HA -0.08 -0.04 -0.01 -0.75 4.18 3.29 3k1qG1 ILE 119 HB -0.15 -0.12 0.04 -0.04 1.89 1.61 3k1qG1 ILE 119 HG12 -0.26 -0.03 0.05 -0.04 1.49 1.21 3k1qG1 ILE 119 HG13 -0.78 -0.05 -0.15 -0.04 1.21 0.19 3k1qG1 ILE 119 HG23 -0.03 0.10 -0.31 -0.04 0.93 0.66 3k1qG1 ILE 119 HD13 -0.19 0.01 -0.12 -0.04 0.88 0.54 3k1qG1 ALA 120 H -0.12 0.13 -0.01 -0.55 8.40 7.85 3k1qG1 ALA 120 HA -0.16 0.18 0.59 -0.75 4.34 4.20 3k1qG1 ALA 120 HB3 -0.11 0.17 0.02 -0.04 1.41 1.46 3k1qG1 PRO 121 HA -0.07 0.10 0.72 -0.51 4.44 4.68 3k1qG1 PRO 121 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 3k1qG1 PRO 121 HB3 -0.02 0.00 0.07 -0.04 2.02 2.02 3k1qG1 PRO 121 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.03 3k1qG1 PRO 121 HG3 0.12 0.02 -0.01 -0.04 2.03 2.12 3k1qG1 PRO 121 HD2 -0.13 0.17 0.09 -0.04 3.68 3.77 3k1qG1 PRO 121 HD3 -0.14 0.07 -0.17 -0.04 3.65 3.36 3k1qG1 SER 122 H -0.22 0.28 0.05 -0.55 8.46 8.03 3k1qG1 SER 122 HA -0.10 -0.12 0.24 -0.75 4.49 3.75 3k1qG1 SER 122 HB2 -0.38 -0.07 0.14 -0.04 3.95 3.61 3k1qG1 SER 122 HB3 -0.75 0.25 0.17 -0.04 3.93 3.56 3k1qG1 LYS 123 H -0.04 -0.04 0.20 -0.55 8.42 7.98 3k1qG1 LYS 123 HA -0.04 0.27 0.30 -0.75 4.32 4.10 3k1qG1 LYS 123 HB2 -0.06 0.11 0.18 -0.04 1.87 2.07 3k1qG1 LYS 123 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.77 3k1qG1 LYS 123 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.34 3k1qG1 LYS 123 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.19 3k1qG1 LYS 123 HD2 -0.07 0.10 0.14 -0.04 1.69 1.82 3k1qG1 LYS 123 HD3 -0.09 -0.05 0.12 -0.04 1.68 1.62 3k1qG1 LYS 123 HE2 -0.11 -0.06 0.02 -0.04 2.99 2.79 3k1qG1 LYS 123 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 3k1qG1 ASP 124 H 0.01 -0.02 0.12 -0.55 8.40 7.95 3k1qG1 ASP 124 HA 0.02 -0.07 0.41 -0.75 4.63 4.24 3k1qG1 ASP 124 HB2 0.07 0.11 -0.18 -0.04 2.71 2.67 3k1qG1 ASP 124 HB3 0.03 0.12 -0.05 -0.04 2.70 2.75 3k1qG1 ILE 125 H 0.00 0.50 0.21 -0.55 8.25 8.41 3k1qG1 ILE 125 HA 0.01 0.06 0.39 -0.75 4.18 3.88 3k1qG1 ILE 125 HB -0.00 0.06 -0.46 -0.04 1.89 1.44 3k1qG1 ILE 125 HG12 -0.02 -0.14 -0.55 -0.04 1.49 0.73 3k1qG1 ILE 125 HG13 -0.01 -0.00 -0.17 -0.04 1.21 0.98 3k1qG1 ILE 125 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.85 3k1qG1 ILE 125 HD13 -0.03 0.07 0.03 -0.04 0.88 0.91 3k1qG1 VAL 126 H 0.00 0.23 0.39 -0.55 8.24 8.32 3k1qG1 VAL 126 HA 0.00 -0.04 0.33 -0.75 4.13 3.67 3k1qG1 VAL 126 HB 0.01 0.24 0.31 -0.04 2.12 2.64 3k1qG1 VAL 126 HG13 0.00 -0.03 0.20 -0.04 0.97 1.10 3k1qG1 VAL 126 HG23 -0.00 0.01 0.16 -0.04 0.95 1.08 3k1qG1 GLU 127 H 0.01 0.02 0.25 -0.55 8.60 8.34 3k1qG1 GLU 127 HA 0.02 -0.06 0.14 -0.75 4.29 3.63 3k1qG1 GLU 127 HB2 0.02 0.13 -0.63 -0.04 2.09 1.57 3k1qG1 GLU 127 HB3 0.03 -0.09 -0.21 -0.04 1.99 1.69 3k1qG1 GLU 127 HG2 0.02 -0.09 0.02 -0.04 2.34 2.26 3k1qG1 GLU 127 HG3 0.02 0.09 0.04 -0.04 2.34 2.44 3k1qG1 LEU 128 H -0.00 0.40 0.13 -0.55 8.37 8.35 3k1qG1 LEU 128 HA -0.04 -0.02 0.15 -0.75 4.35 3.69 3k1qG1 LEU 128 HB2 -0.02 0.25 0.27 -0.04 1.64 2.10 3k1qG1 LEU 128 HB3 -0.03 -0.07 0.13 -0.04 1.64 1.62 3k1qG1 LEU 128 HG -0.12 -0.07 -0.21 -0.04 1.64 1.20 3k1qG1 LEU 128 HD13 -0.08 0.00 0.08 -0.04 0.93 0.89 3k1qG1 LEU 128 HD23 -0.04 -0.00 -0.27 -0.04 0.89 0.53 3k1qG1 PRO 129 HA -0.14 0.04 0.75 -0.51 4.44 4.58 3k1qG1 PRO 129 HB2 0.12 -0.00 0.09 -0.04 2.28 2.44 3k1qG1 PRO 129 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 3k1qG1 PRO 129 HG2 0.04 0.03 -0.00 -0.04 2.03 2.05 3k1qG1 PRO 129 HG3 0.03 -0.02 0.02 -0.04 2.03 2.01 3k1qG1 PRO 129 HD2 -0.00 -0.02 -0.23 -0.04 3.68 3.39 3k1qG1 PRO 129 HD3 -0.02 0.09 0.04 -0.04 3.65 3.73 3k1qG1 PHE 130 H -0.28 0.48 0.31 -0.55 8.34 8.30 3k1qG1 PHE 130 HA 0.02 0.04 0.32 -0.75 4.62 4.24 3k1qG1 PHE 130 HB2 0.02 0.01 -0.16 -0.04 3.15 2.98 3k1qG1 PHE 130 HB3 0.02 -0.04 0.17 -0.04 3.06 3.17 3k1qG1 PHE 130 HD2 0.02 -0.02 -0.02 -0.04 7.28 7.22 3k1qG1 PHE 130 HE2 0.02 -0.02 0.03 -0.04 7.38 7.37 3k1qG1 PHE 130 HZ 0.02 -0.02 0.05 -0.04 7.32 7.33 3k1qG1 ARG 131 H 0.07 0.53 -0.36 -0.55 8.46 8.15 3k1qG1 ARG 131 HA 0.08 0.04 0.62 -0.75 4.34 4.33 3k1qG1 ARG 131 HB2 0.06 0.10 -0.09 -0.04 1.90 1.93 3k1qG1 ARG 131 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 3k1qG1 ARG 131 HG2 0.08 0.13 -0.07 -0.04 1.67 1.77 3k1qG1 ARG 131 HG3 0.06 -0.06 -0.04 -0.04 1.67 1.58 3k1qG1 ARG 131 HD2 0.04 -0.09 0.02 -0.04 3.22 3.15 3k1qG1 ARG 131 HD3 0.04 0.05 0.03 -0.04 3.22 3.30 3k1qG1 THR 132 H 0.04 0.08 0.07 -0.55 8.28 7.93 3k1qG1 THR 132 HA 0.04 0.25 0.27 -0.75 4.39 4.19 3k1qG1 THR 132 HB 0.03 -0.09 0.05 -0.04 4.32 4.27 3k1qG1 THR 132 HG23 0.04 -0.10 0.04 -0.04 1.22 1.16 3k1qG1 CYS 133 H 0.02 0.71 0.24 -0.55 8.50 8.93 3k1qG1 CYS 133 HA 0.02 0.29 0.06 -0.75 4.58 4.19 3k1qG1 CYS 133 HB2 0.02 -0.31 0.03 -0.04 2.97 2.67 3k1qG1 CYS 133 HB3 0.01 0.12 -0.40 -0.04 2.97 2.66 3k1qG1 ASP 134 H 0.02 -0.02 -0.20 -0.55 8.40 7.66 3k1qG1 ASP 134 HA 0.01 0.22 0.74 -0.75 4.63 4.84 3k1qG1 ASP 134 HB2 0.02 -0.15 0.16 -0.04 2.71 2.69 3k1qG1 ASP 134 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 3k1qG1 LEU 135 H 0.01 0.29 0.19 -0.55 8.37 8.32 3k1qG1 LEU 135 HA 0.02 0.09 0.38 -0.75 4.35 4.08 3k1qG1 LEU 135 HB2 0.01 0.08 -0.10 -0.04 1.64 1.58 3k1qG1 LEU 135 HB3 0.01 -0.07 0.20 -0.04 1.64 1.75 3k1qG1 LEU 135 HG 0.01 -0.06 -0.15 -0.04 1.64 1.40 3k1qG1 LEU 135 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3k1qG1 LEU 135 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 3k1qG1 ASP 136 H 0.02 0.09 0.20 -0.55 8.40 8.16 3k1qG1 ASP 136 HA 0.03 0.18 0.53 -0.75 4.63 4.60 3k1qG1 ASP 136 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3k1qG1 ASP 136 HB3 0.02 -0.02 0.19 -0.04 2.70 2.86 3k1qG1 ASP 137 H 0.02 0.65 0.03 -0.55 8.40 8.55 3k1qG1 ASP 137 HA 0.02 0.26 0.03 -0.75 4.63 4.19 3k1qG1 ASP 137 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.63 3k1qG1 ASP 137 HB3 0.02 -0.03 -0.06 -0.04 2.70 2.58 3k1qG1 SER 138 H 0.03 0.29 -0.01 -0.55 8.46 8.22 3k1qG1 SER 138 HA 0.04 0.01 0.56 -0.75 4.49 4.34 3k1qG1 SER 138 HB2 0.03 0.03 0.07 -0.04 3.95 4.05 3k1qG1 SER 138 HB3 0.04 0.13 0.10 -0.04 3.93 4.16 3k1qG1 SER 139 H 0.03 0.11 -0.40 -0.55 8.46 7.66 3k1qG1 SER 139 HA 0.04 0.10 -0.20 -0.75 4.49 3.68 3k1qG1 SER 139 HB2 0.04 0.06 0.00 -0.04 3.95 4.01 3k1qG1 SER 139 HB3 0.04 0.12 0.02 -0.04 3.93 4.06 3k1qG1 ALA 140 H 0.03 0.16 0.04 -0.55 8.40 8.08 3k1qG1 ALA 140 HA 0.03 0.04 0.36 -0.75 4.34 4.02 3k1qG1 ALA 140 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3k1qG1 THR 141 H 0.03 0.59 0.06 -0.55 8.28 8.42 3k1qG1 THR 141 HA 0.02 -0.00 0.04 -0.75 4.39 3.69 3k1qG1 THR 141 HB 0.02 -0.04 0.10 -0.04 4.32 4.35 3k1qG1 THR 141 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 3k1qG1 ALA 142 H 0.06 0.73 -0.05 -0.55 8.40 8.59 3k1qG1 ALA 142 HA 0.12 -0.09 0.18 -0.75 4.34 3.80 3k1qG1 ALA 142 HB3 0.08 0.05 -0.08 -0.04 1.41 1.42 3k1qG1 CYS 143 H 0.06 0.40 -0.30 -0.55 8.50 8.11 3k1qG1 CYS 143 HA 0.11 0.00 0.57 -0.75 4.58 4.50 3k1qG1 CYS 143 HB2 0.04 0.20 0.16 -0.04 2.97 3.33 3k1qG1 CYS 143 HB3 0.09 -0.10 -0.00 -0.04 2.97 2.92 3k1qG1 VAL 144 H 0.02 0.35 -0.04 -0.55 8.24 8.02 3k1qG1 VAL 144 HA -0.07 -0.03 0.68 -0.75 4.13 3.95 3k1qG1 VAL 144 HB -0.01 0.17 0.28 -0.04 2.12 2.51 3k1qG1 VAL 144 HG13 -0.07 -0.01 0.09 -0.04 0.97 0.94 3k1qG1 VAL 144 HG23 -0.02 0.03 0.12 -0.04 0.95 1.04 3k1qG1 ARG 145 H 0.05 0.57 -0.10 -0.55 8.46 8.43 3k1qG1 ARG 145 HA 0.06 0.20 -0.19 -0.75 4.34 3.66 3k1qG1 ARG 145 HB2 0.13 0.07 -0.08 -0.04 1.90 1.98 3k1qG1 ARG 145 HB3 0.02 -0.09 0.12 -0.04 1.80 1.81 3k1qG1 ARG 145 HG2 -0.02 0.04 0.05 -0.04 1.67 1.70 3k1qG1 ARG 145 HG3 0.01 0.14 0.04 -0.04 1.67 1.83 3k1qG1 ARG 145 HD2 -0.19 0.02 0.00 -0.04 3.22 3.01 3k1qG1 ARG 145 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.07 3k1qG1 ASN 146 H 0.10 0.21 -0.18 -0.55 8.53 8.11 3k1qG1 ASN 146 HA 0.11 0.03 0.28 -0.75 4.76 4.42 3k1qG1 ASN 146 HB2 0.10 0.14 -0.07 -0.04 2.88 3.01 3k1qG1 ASN 146 HB3 0.11 -0.02 -0.07 -0.04 2.79 2.76 3k1qG1 ASN 146 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.90 3k1qG1 ASN 146 HD22 0.05 0.06 -0.01 -0.04 7.74 7.80 3k1qG1 HIS 147 H 0.18 0.30 0.14 -0.55 8.41 8.47 3k1qG1 HIS 147 HA 0.08 0.20 0.91 -0.75 4.63 5.06 3k1qG1 HIS 147 HB2 0.08 -0.02 0.11 -0.04 3.26 3.39 3k1qG1 HIS 147 HB3 0.08 0.00 0.15 -0.04 3.20 3.40 3k1qG1 HIS 147 HD2 0.15 0.03 -0.02 -0.04 6.97 7.09 3k1qG1 HIS 147 HE1 0.07 0.23 -0.02 -0.04 7.75 7.99 3k1qG1 CYS 148 H -0.09 0.29 0.15 -0.55 8.50 8.30 3k1qG1 CYS 148 HA -0.29 0.13 0.71 -0.75 4.58 4.38 3k1qG1 CYS 148 HB2 -0.13 -0.10 0.43 -0.04 2.97 3.13 3k1qG1 CYS 148 HB3 -0.17 -0.03 0.25 -0.04 2.97 2.98 3k1qG1 GLN 149 H -0.05 0.48 -0.21 -0.55 8.47 8.14 3k1qG1 GLN 149 HA -0.06 0.31 0.56 -0.75 4.36 4.42 3k1qG1 GLN 149 HB2 -0.14 0.09 -0.32 -0.04 2.15 1.74 3k1qG1 GLN 149 HB3 -0.12 -0.14 -0.01 -0.04 2.02 1.71 3k1qG1 GLN 149 HG2 -0.80 0.04 -0.21 -0.04 2.40 1.39 3k1qG1 GLN 149 HG3 -0.42 -0.03 -0.51 -0.04 2.39 1.39 3k1qG1 GLN 149 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 3k1qG1 GLN 149 HE22 -0.41 0.06 -0.18 -0.04 7.69 7.11 3k1qG1 ALA 150 H 0.08 0.30 -0.11 -0.55 8.40 8.12 3k1qG1 ALA 150 HA 0.10 -0.23 0.03 -0.75 4.34 3.49 3k1qG1 ALA 150 HB3 0.09 0.06 -0.04 -0.04 1.41 1.48 3k1qG1 GLY 151 H 0.04 0.07 0.20 -0.55 8.43 8.20 3k1qG1 GLY 151 HA2 -0.03 0.19 0.32 -0.51 4.01 3.99 3k1qG1 GLY 151 HA3 -0.10 -0.13 0.41 -0.51 4.01 3.68 3k1qG1 HIS 152 H 0.05 0.26 -0.44 -0.55 8.41 7.73 3k1qG1 HIS 152 HA -0.07 0.03 0.74 -0.75 4.63 4.58 3k1qG1 HIS 152 HB2 -0.01 0.01 -0.03 -0.04 3.26 3.20 3k1qG1 HIS 152 HB3 -0.04 -0.03 -0.26 -0.04 3.20 2.84 3k1qG1 HIS 152 HD2 -0.06 -0.01 -0.09 -0.04 6.97 6.76 3k1qG1 HIS 152 HE1 -0.00 -0.07 -0.07 -0.04 7.75 7.57 3k1qG1 ASP 153 H 0.09 0.03 0.02 -0.55 8.40 7.99 3k1qG1 ASP 153 HA 0.09 0.06 0.09 -0.75 4.63 4.11 3k1qG1 ASP 153 HB2 0.00 0.26 0.09 -0.04 2.71 3.02 3k1qG1 ASP 153 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 3k1qG1 GLY 154 H 0.04 0.49 -0.10 -0.55 8.43 8.31 3k1qG1 GLY 154 HA2 -0.10 0.25 0.02 -0.51 4.01 3.68 3k1qG1 GLY 154 HA3 0.07 -0.14 0.03 -0.51 4.01 3.46 3k1qG1 VAL 155 H 0.01 0.03 -0.04 -0.55 8.24 7.69 3k1qG1 VAL 155 HA -0.41 0.11 -0.02 -0.75 4.13 3.06 3k1qG1 VAL 155 HB -0.19 -0.12 0.15 -0.04 2.12 1.92 3k1qG1 VAL 155 HG13 -0.32 0.02 -0.06 -0.04 0.97 0.57 3k1qG1 VAL 155 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.86 3k1qG1 ILE 156 H -1.10 0.05 -0.06 -0.55 8.25 6.58 3k1qG1 ILE 156 HA -0.63 0.26 0.70 -0.75 4.18 3.75 3k1qG1 ILE 156 HB -0.27 0.11 -0.52 -0.04 1.89 1.17 3k1qG1 ILE 156 HG12 -0.12 -0.04 -0.03 -0.04 1.49 1.25 3k1qG1 ILE 156 HG13 -0.13 0.04 -0.05 -0.04 1.21 1.02 3k1qG1 ILE 156 HG23 -0.27 0.01 -0.12 -0.04 0.93 0.51 3k1qG1 ILE 156 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 3k1qG1 HIS 157 H -0.43 0.65 -0.47 -0.55 8.41 7.61 3k1qG1 HIS 157 HA 0.02 0.11 1.09 -0.75 4.63 5.10 3k1qG1 HIS 157 HB2 -0.09 -0.17 -0.34 -0.04 3.26 2.62 3k1qG1 HIS 157 HB3 -0.02 0.12 -0.36 -0.04 3.20 2.89 3k1qG1 HIS 157 HD2 -0.11 -0.13 -0.60 -0.04 6.97 6.08 3k1qG1 HIS 157 HE1 -0.02 0.04 -0.16 -0.04 7.75 7.56 3k1qG1 LEU 158 H 0.10 0.08 0.10 -0.55 8.37 8.11 3k1qG1 LEU 158 HA 0.02 0.06 0.41 -0.75 4.35 4.08 3k1qG1 LEU 158 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 3k1qG1 LEU 158 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 3k1qG1 LEU 158 HG -0.02 -0.05 -0.22 -0.04 1.64 1.31 3k1qG1 LEU 158 HD13 -0.01 0.05 -0.15 -0.04 0.93 0.77 3k1qG1 LEU 158 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3k1qG1 PRO 159 HA -0.07 0.05 -0.51 -0.51 4.44 3.40 3k1qG1 PRO 159 HB2 -0.06 0.13 0.03 -0.04 2.28 2.33 3k1qG1 PRO 159 HB3 -0.06 -0.07 -0.42 -0.04 2.02 1.43 3k1qG1 PRO 159 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 3k1qG1 PRO 159 HG3 -0.04 -0.05 -0.01 -0.04 2.03 1.89 3k1qG1 PRO 159 HD2 -0.02 0.15 0.12 -0.04 3.68 3.89 3k1qG1 PRO 159 HD3 -0.02 -0.00 0.10 -0.04 3.65 3.68 3k1qG1 ILE 160 H -0.08 0.42 -0.02 -0.55 8.25 8.03 3k1qG1 ILE 160 HA -0.14 -0.08 -0.12 -0.75 4.18 3.08 3k1qG1 ILE 160 HB -0.05 0.09 0.14 -0.04 1.89 2.03 3k1qG1 ILE 160 HG12 -0.02 -0.12 -0.01 -0.04 1.49 1.30 3k1qG1 ILE 160 HG13 -0.04 0.16 0.28 -0.04 1.21 1.57 3k1qG1 ILE 160 HG23 -0.02 -0.05 -0.35 -0.04 0.93 0.47 3k1qG1 ILE 160 HD13 0.02 0.01 0.07 -0.04 0.88 0.94 3k1qG1 LEU 161 H -0.08 0.74 0.17 -0.55 8.37 8.64 3k1qG1 LEU 161 HA -0.14 -0.03 0.08 -0.75 4.35 3.50 3k1qG1 LEU 161 HB2 0.03 0.22 0.28 -0.04 1.64 2.13 3k1qG1 LEU 161 HB3 0.13 -0.28 0.15 -0.04 1.64 1.60 3k1qG1 LEU 161 HG 0.03 -0.01 0.07 -0.04 1.64 1.69 3k1qG1 LEU 161 HD13 0.07 -0.00 -0.39 -0.04 0.93 0.57 3k1qG1 LEU 161 HD23 0.20 -0.01 -0.01 -0.04 0.89 1.03 3k1qG1 SER 162 H -0.21 0.58 -0.73 -0.55 8.46 7.55 3k1qG1 SER 162 HA 0.03 -0.09 -0.04 -0.75 4.49 3.63 3k1qG1 SER 162 HB2 0.05 -0.19 0.14 -0.04 3.95 3.91 3k1qG1 SER 162 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 3k1qG1 GLY 163 H -0.80 0.06 -0.02 -0.55 8.43 7.13 3k1qG1 GLY 163 HA2 -0.00 -0.09 0.38 -0.51 4.01 3.79 3k1qG1 GLY 163 HA3 -0.15 0.23 1.04 -0.51 4.01 4.61 3k1qG1 ASP 164 H -0.25 0.74 0.25 -0.55 8.40 8.58 3k1qG1 ASP 164 HA -0.06 0.05 0.36 -0.75 4.63 4.22 3k1qG1 ASP 164 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.62 3k1qG1 ASP 164 HB3 -0.04 -0.07 -0.02 -0.04 2.70 2.54 3k1qG1 PHE 165 H -0.53 0.27 -0.22 -0.55 8.34 7.31 3k1qG1 PHE 165 HA 0.03 -0.01 -0.18 -0.75 4.62 3.72 3k1qG1 PHE 165 HB2 0.02 -0.04 0.05 -0.04 3.15 3.14 3k1qG1 PHE 165 HB3 0.02 0.01 -0.19 -0.04 3.06 2.86 3k1qG1 PHE 165 HD2 0.02 0.06 0.03 -0.04 7.28 7.34 3k1qG1 PHE 165 HE2 0.02 0.13 0.01 -0.04 7.38 7.49 3k1qG1 PHE 165 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 3k1qG1 LYS 166 H 0.13 0.15 0.23 -0.55 8.42 8.37 3k1qG1 LYS 166 HA 0.09 0.19 0.55 -0.75 4.32 4.41 3k1qG1 LYS 166 HB2 0.07 -0.06 0.28 -0.04 1.87 2.12 3k1qG1 LYS 166 HB3 0.04 -0.06 0.10 -0.04 1.79 1.82 3k1qG1 LYS 166 HG2 0.13 -0.00 -0.14 -0.04 1.46 1.40 3k1qG1 LYS 166 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 3k1qG1 LYS 166 HD2 -0.10 -0.05 0.06 -0.04 1.69 1.56 3k1qG1 LYS 166 HD3 0.09 0.08 0.16 -0.04 1.68 1.97 3k1qG1 LYS 166 HE2 0.06 -0.05 0.04 -0.04 2.99 2.99 3k1qG1 LYS 166 HE3 0.15 0.01 0.10 -0.04 2.99 3.22 3k1qG1 LEU 167 H 0.06 0.22 -0.11 -0.55 8.37 7.99 3k1qG1 LEU 167 HA 0.05 0.16 0.74 -0.75 4.35 4.54 3k1qG1 LEU 167 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 3k1qG1 LEU 167 HB3 0.03 0.03 -0.10 -0.04 1.64 1.56 3k1qG1 LEU 167 HG 0.03 0.38 -0.02 -0.04 1.64 1.99 3k1qG1 LEU 167 HD13 0.01 -0.06 -0.19 -0.04 0.93 0.65 3k1qG1 LEU 167 HD23 -0.01 -0.04 -0.40 -0.04 0.89 0.40 3k1qG1 PRO 168 HA 0.06 0.14 0.35 -0.51 4.44 4.48 3k1qG1 PRO 168 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 3k1qG1 PRO 168 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 3k1qG1 PRO 168 HG2 0.19 0.03 0.12 -0.04 2.03 2.33 3k1qG1 PRO 168 HG3 0.13 0.07 0.18 -0.04 2.03 2.37 3k1qG1 PRO 168 HD2 0.11 0.02 -0.06 -0.04 3.68 3.70 3k1qG1 PRO 168 HD3 0.10 0.17 -0.26 -0.04 3.65 3.63 3k1qG1 ASN 169 H 0.05 0.38 -0.13 -0.55 8.53 8.28 3k1qG1 ASN 169 HA 0.04 0.15 0.13 -0.75 4.76 4.32 3k1qG1 ASN 169 HB2 0.03 0.08 0.10 -0.04 2.88 3.05 3k1qG1 ASN 169 HB3 0.02 0.00 -0.01 -0.04 2.79 2.76 3k1qG1 ASN 169 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 3k1qG1 ASN 169 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 3k1qG1 GLU 170 H 0.06 0.43 0.35 -0.55 8.60 8.89 3k1qG1 GLU 170 HA 0.06 0.05 0.83 -0.75 4.29 4.48 3k1qG1 GLU 170 HB2 0.06 0.14 -0.05 -0.04 2.09 2.20 3k1qG1 GLU 170 HB3 0.06 -0.02 -0.14 -0.04 1.99 1.85 3k1qG1 GLU 170 HG2 0.07 0.00 -0.06 -0.04 2.34 2.30 3k1qG1 GLU 170 HG3 0.07 -0.07 -0.15 -0.04 2.34 2.14 3k1qG1 HIS 171 H 0.14 0.08 0.11 -0.55 8.41 8.20 3k1qG1 HIS 171 HA 0.02 0.01 0.14 -0.75 4.63 4.05 3k1qG1 HIS 171 HB2 0.02 -0.04 0.14 -0.04 3.26 3.34 3k1qG1 HIS 171 HB3 0.02 0.01 0.01 -0.04 3.20 3.19 3k1qG1 HIS 171 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.87 3k1qG1 HIS 171 HE1 0.02 0.06 0.04 -0.04 7.75 7.83 3k1qG1 PRO 172 HA -0.06 0.07 0.02 -0.51 4.44 3.96 3k1qG1 PRO 172 HB2 0.02 -0.07 0.24 -0.04 2.28 2.43 3k1qG1 PRO 172 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3k1qG1 PRO 172 HG2 0.01 0.11 -0.05 -0.04 2.03 2.06 3k1qG1 PRO 172 HG3 0.02 -0.02 0.00 -0.04 2.03 1.99 3k1qG1 PRO 172 HD2 0.06 0.24 -0.39 -0.04 3.68 3.55 3k1qG1 PRO 172 HD3 0.09 -0.01 0.01 -0.04 3.65 3.70 3k1qG1 THR 173 H 0.04 0.07 0.15 -0.55 8.28 7.99 3k1qG1 THR 173 HA -0.03 0.42 1.11 -0.75 4.39 5.14 3k1qG1 THR 173 HB -0.03 -0.07 -0.20 -0.04 4.32 3.97 3k1qG1 THR 173 HG23 0.12 0.00 -0.22 -0.04 1.22 1.08 3k1qG1 LYS 174 H -0.15 0.54 0.04 -0.55 8.42 8.30 3k1qG1 LYS 174 HA -0.07 0.11 0.52 -0.75 4.32 4.14 3k1qG1 LYS 174 HB2 -0.56 -0.03 0.20 -0.04 1.87 1.44 3k1qG1 LYS 174 HB3 -0.28 -0.05 -0.05 -0.04 1.79 1.37 3k1qG1 LYS 174 HG2 -0.08 -0.06 -0.14 -0.04 1.46 1.14 3k1qG1 LYS 174 HG3 -0.13 0.13 -0.18 -0.04 1.46 1.24 3k1qG1 LYS 174 HD2 -0.38 -0.04 -0.12 -0.04 1.69 1.12 3k1qG1 LYS 174 HD3 -0.05 0.03 -0.08 -0.04 1.68 1.54 3k1qG1 LYS 174 HE2 0.05 0.03 -0.23 -0.04 2.99 2.79 3k1qG1 LYS 174 HE3 0.02 -0.13 -0.21 -0.04 2.99 2.62 3k1qG1 PRO 175 HA -0.16 0.05 0.45 -0.51 4.44 4.28 3k1qG1 PRO 175 HB2 -0.01 -0.02 -0.40 -0.04 2.28 1.81 3k1qG1 PRO 175 HB3 -0.20 0.05 -0.15 -0.04 2.02 1.68 3k1qG1 PRO 175 HG2 0.20 -0.35 0.10 -0.04 2.03 1.94 3k1qG1 PRO 175 HG3 0.20 0.10 0.00 -0.04 2.03 2.30 3k1qG1 PRO 175 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 3k1qG1 PRO 175 HD3 0.01 0.43 0.23 -0.04 3.65 4.28 3k1qG1 LEU 176 H -0.22 0.03 -0.04 -0.55 8.37 7.59 3k1qG1 LEU 176 HA -0.07 0.21 0.08 -0.75 4.35 3.83 3k1qG1 LEU 176 HB2 -0.09 -0.17 0.13 -0.04 1.64 1.47 3k1qG1 LEU 176 HB3 -0.15 -0.00 0.04 -0.04 1.64 1.48 3k1qG1 LEU 176 HG -0.08 0.10 -0.10 -0.04 1.64 1.52 3k1qG1 LEU 176 HD13 0.10 0.06 -0.16 -0.04 0.93 0.88 3k1qG1 LEU 176 HD23 -0.07 -0.03 0.05 -0.04 0.89 0.80 3k1qG1 ASP 177 H -0.17 0.98 0.19 -0.55 8.40 8.85 3k1qG1 ASP 177 HA -0.33 -0.13 0.27 -0.75 4.63 3.68 3k1qG1 ASP 177 HB2 -0.03 0.13 -0.45 -0.04 2.71 2.31 3k1qG1 ASP 177 HB3 -0.09 -0.02 -0.08 -0.04 2.70 2.47 3k1qG1 ASP 178 H -0.22 0.22 0.18 -0.55 8.40 8.03 3k1qG1 ASP 178 HA -0.07 0.12 0.90 -0.75 4.63 4.83 3k1qG1 ASP 178 HB2 -0.04 0.02 -0.23 -0.04 2.71 2.42 3k1qG1 ASP 178 HB3 -0.09 0.10 -0.33 -0.04 2.70 2.34 3k1qG1 THR 179 H -0.02 0.26 -0.16 -0.55 8.28 7.80 3k1qG1 THR 179 HA -0.01 -0.07 0.13 -0.75 4.39 3.69 3k1qG1 THR 179 HB 0.01 0.06 -0.14 -0.04 4.32 4.22 3k1qG1 THR 179 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 3k1qG1 HIS 180 H 0.10 0.38 0.01 -0.55 8.41 8.35 3k1qG1 HIS 180 HA -0.02 0.06 0.78 -0.75 4.63 4.69 3k1qG1 HIS 180 HB2 -0.06 0.00 0.30 -0.04 3.26 3.47 3k1qG1 HIS 180 HB3 -0.08 -0.04 0.10 -0.04 3.20 3.14 3k1qG1 HIS 180 HD2 -0.15 -0.06 -0.36 -0.04 6.97 6.36 3k1qG1 HIS 180 HE1 -0.08 -0.10 -0.02 -0.04 7.75 7.50 3k1qG1 PRO 181 HA 0.08 -0.10 0.23 -0.51 4.44 4.14 3k1qG1 PRO 181 HB2 -0.00 0.24 0.27 -0.04 2.28 2.75 3k1qG1 PRO 181 HB3 -0.03 -0.06 0.21 -0.04 2.02 2.10 3k1qG1 PRO 181 HG2 -0.37 0.03 0.13 -0.04 2.03 1.78 3k1qG1 PRO 181 HG3 -0.22 -0.02 0.13 -0.04 2.03 1.88 3k1qG1 PRO 181 HD2 -1.77 0.07 0.11 -0.04 3.68 2.05 3k1qG1 PRO 181 HD3 -0.34 0.12 0.29 -0.04 3.65 3.68 3k1qG1 HIS 182 H 0.11 0.11 0.05 -0.55 8.41 8.13 3k1qG1 HIS 182 HA 0.02 0.03 0.38 -0.75 4.63 4.30 3k1qG1 HIS 182 HB2 0.11 -0.01 -0.65 -0.04 3.26 2.67 3k1qG1 HIS 182 HB3 0.12 0.09 -0.11 -0.04 3.20 3.25 3k1qG1 HIS 182 HD2 0.05 -0.02 0.06 -0.04 6.97 7.02 3k1qG1 HIS 182 HE1 0.24 -0.02 0.10 -0.04 7.75 8.02 3k1qG1 ASP 183 H 0.06 0.47 -0.04 -0.55 8.40 8.34 3k1qG1 ASP 183 HA 0.09 0.09 0.77 -0.75 4.63 4.83 3k1qG1 ASP 183 HB2 -0.19 -0.06 0.10 -0.04 2.71 2.52 3k1qG1 ASP 183 HB3 -0.03 0.06 0.02 -0.04 2.70 2.72 3k1qG1 LYS 184 H -0.00 0.27 -1.04 -0.55 8.42 7.09 3k1qG1 LYS 184 HA -0.17 0.04 0.63 -0.75 4.32 4.07 3k1qG1 LYS 184 HB2 -0.15 0.20 0.13 -0.04 1.87 2.01 3k1qG1 LYS 184 HB3 -0.32 -0.09 0.09 -0.04 1.79 1.42 3k1qG1 LYS 184 HG2 -1.12 -0.03 -0.02 -0.04 1.46 0.24 3k1qG1 LYS 184 HG3 -0.59 0.00 -0.11 -0.04 1.46 0.72 3k1qG1 LYS 184 HD2 -0.29 -0.01 -0.14 -0.04 1.69 1.21 3k1qG1 LYS 184 HD3 -0.27 0.02 -0.02 -0.04 1.68 1.37 3k1qG1 LYS 184 HE2 -0.44 -0.05 -0.05 -0.04 2.99 2.40 3k1qG1 LYS 184 HE3 -0.66 0.10 -0.06 -0.04 2.99 2.33 3k1qG1 VAL 185 H -0.07 0.36 0.25 -0.55 8.24 8.22 3k1qG1 VAL 185 HA -0.06 0.00 0.37 -0.75 4.13 3.69 3k1qG1 VAL 185 HB -0.02 -0.05 -0.09 -0.04 2.12 1.92 3k1qG1 VAL 185 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 3k1qG1 VAL 185 HG23 -0.03 0.06 0.12 -0.04 0.95 1.06 3k1qG1 LEU 186 H -0.27 0.56 -0.14 -0.55 8.37 7.99 3k1qG1 LEU 186 HA -0.20 0.55 0.18 -0.75 4.35 4.12 3k1qG1 LEU 186 HB2 -0.87 0.41 0.19 -0.04 1.64 1.32 3k1qG1 LEU 186 HB3 -0.41 -0.08 -0.03 -0.04 1.64 1.09 3k1qG1 LEU 186 HG -0.13 -0.07 -0.68 -0.04 1.64 0.72 3k1qG1 LEU 186 HD13 -0.23 -0.05 -0.12 -0.04 0.93 0.49 3k1qG1 LEU 186 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 3k1qG1 THR 187 H -0.21 0.42 0.43 -0.55 8.28 8.37 3k1qG1 THR 187 HA -0.07 0.13 0.73 -0.75 4.39 4.42 3k1qG1 THR 187 HB -0.53 -0.04 0.16 -0.04 4.32 3.87 3k1qG1 THR 187 HG23 0.00 0.03 -0.05 -0.04 1.22 1.17 3k1qG1 ARG 188 H -0.02 0.46 0.18 -0.55 8.46 8.52 3k1qG1 ARG 188 HA -0.03 0.08 0.67 -0.75 4.34 4.31 3k1qG1 ARG 188 HB2 -0.00 -0.19 0.11 -0.04 1.90 1.78 3k1qG1 ARG 188 HB3 -0.02 0.08 -0.01 -0.04 1.80 1.82 3k1qG1 ARG 188 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.61 3k1qG1 ARG 188 HG3 0.02 0.12 0.04 -0.04 1.67 1.80 3k1qG1 ARG 188 HD2 0.00 -0.46 0.14 -0.04 3.22 2.86 3k1qG1 ARG 188 HD3 -0.02 0.19 0.10 -0.04 3.22 3.45 3k1qG1 CYS 189 H -0.02 0.40 0.18 -0.55 8.50 8.51 3k1qG1 CYS 189 HA 0.02 0.19 0.48 -0.75 4.58 4.51 3k1qG1 CYS 189 HB2 0.04 0.18 -0.08 -0.04 2.97 3.07 3k1qG1 CYS 189 HB3 0.07 -0.05 -0.02 -0.04 2.97 2.93 3k1qG1 PRO 190 HA 0.04 -0.04 0.26 -0.51 4.44 4.20 3k1qG1 PRO 190 HB2 0.05 0.11 0.08 -0.04 2.28 2.48 3k1qG1 PRO 190 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 3k1qG1 PRO 190 HG2 0.06 -0.07 0.01 -0.04 2.03 1.99 3k1qG1 PRO 190 HG3 0.06 0.01 -0.13 -0.04 2.03 1.92 3k1qG1 PRO 190 HD2 0.04 0.61 0.25 -0.04 3.68 4.55 3k1qG1 PRO 190 HD3 0.04 0.16 0.00 -0.04 3.65 3.81 3k1qG1 LYS 191 H 0.06 0.37 -0.26 -0.55 8.42 8.04 3k1qG1 LYS 191 HA 0.05 0.11 0.67 -0.75 4.32 4.40 3k1qG1 LYS 191 HB2 0.06 0.00 -0.16 -0.04 1.87 1.73 3k1qG1 LYS 191 HB3 0.04 -0.04 -0.11 -0.04 1.79 1.64 3k1qG1 LYS 191 HG2 0.04 0.27 -0.06 -0.04 1.46 1.67 3k1qG1 LYS 191 HG3 0.03 0.02 -0.01 -0.04 1.46 1.45 3k1qG1 LYS 191 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.59 3k1qG1 LYS 191 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 3k1qG1 LYS 191 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.81 3k1qG1 LYS 191 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.85 3k1qG1 THR 192 H 0.12 0.23 -0.38 -0.55 8.28 7.70 3k1qG1 THR 192 HA 0.22 -0.01 0.49 -0.75 4.39 4.34 3k1qG1 THR 192 HB 0.06 0.21 -0.16 -0.04 4.32 4.38 3k1qG1 THR 192 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 3k1qG1 GLY 193 H 0.06 0.43 -0.65 -0.55 8.43 7.73 3k1qG1 GLY 193 HA2 0.05 0.04 0.26 -0.51 4.01 3.84 3k1qG1 GLY 193 HA3 0.05 0.05 0.18 -0.51 4.01 3.78 3k1qG1 LEU 194 H 0.07 0.69 -0.13 -0.55 8.37 8.45 3k1qG1 LEU 194 HA 0.05 0.03 0.76 -0.75 4.35 4.44 3k1qG1 LEU 194 HB2 0.08 -0.02 -0.06 -0.04 1.64 1.59 3k1qG1 LEU 194 HB3 0.08 0.02 0.09 -0.04 1.64 1.80 3k1qG1 LEU 194 HG 0.09 0.01 -0.36 -0.04 1.64 1.34 3k1qG1 LEU 194 HD13 0.08 0.04 -0.18 -0.04 0.93 0.83 3k1qG1 LEU 194 HD23 0.22 -0.02 -0.08 -0.04 0.89 0.96 3k1qG1 LEU 195 H 0.04 0.12 -0.11 -0.55 8.37 7.88 3k1qG1 LEU 195 HA 0.02 0.21 0.81 -0.75 4.35 4.64 3k1qG1 LEU 195 HB2 0.03 -0.18 0.05 -0.04 1.64 1.49 3k1qG1 LEU 195 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 3k1qG1 LEU 195 HG 0.02 0.16 -0.56 -0.04 1.64 1.21 3k1qG1 LEU 195 HD13 0.04 -0.04 -0.58 -0.04 0.93 0.31 3k1qG1 LEU 195 HD23 0.03 -0.08 -0.50 -0.04 0.89 0.30 3k1qG1 LEU 196 H 0.01 0.28 0.04 -0.55 8.37 8.16 3k1qG1 LEU 196 HA 0.01 0.24 0.69 -0.75 4.35 4.54 3k1qG1 LEU 196 HB2 0.00 -0.04 -0.05 -0.04 1.64 1.52 3k1qG1 LEU 196 HB3 -0.01 0.06 0.07 -0.04 1.64 1.72 3k1qG1 LEU 196 HG 0.01 -0.09 -0.24 -0.04 1.64 1.28 3k1qG1 LEU 196 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.82 3k1qG1 LEU 196 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 3k1qG1 VAL 197 H 0.01 0.32 0.11 -0.55 8.24 8.13 3k1qG1 VAL 197 HA -0.01 0.29 0.70 -0.75 4.13 4.36 3k1qG1 VAL 197 HB 0.01 0.02 -0.16 -0.04 2.12 1.95 3k1qG1 VAL 197 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.81 3k1qG1 VAL 197 HG23 -0.03 -0.07 -0.44 -0.04 0.95 0.37 3k1qG1 HIS 198 H -0.08 0.47 -0.09 -0.55 8.41 8.17 3k1qG1 HIS 198 HA 0.01 0.20 0.64 -0.75 4.63 4.72 3k1qG1 HIS 198 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 3k1qG1 HIS 198 HB3 -0.02 0.04 -0.03 -0.04 3.20 3.15 3k1qG1 HIS 198 HD2 -0.03 0.13 -0.03 -0.04 6.97 6.99 3k1qG1 HIS 198 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 3k1qG1 ASP 199 H 0.08 0.22 -0.18 -0.55 8.40 7.98 3k1qG1 ASP 199 HA 0.01 0.33 0.96 -0.75 4.63 5.17 3k1qG1 ASP 199 HB2 0.20 0.07 -0.07 -0.04 2.71 2.86 3k1qG1 ASP 199 HB3 0.39 -0.07 0.03 -0.04 2.70 3.01 3k1qG1 THR 200 H -0.01 0.47 0.18 -0.55 8.28 8.37 3k1qG1 THR 200 HA 0.15 0.14 1.07 -0.75 4.39 5.00 3k1qG1 THR 200 HB 0.26 0.06 0.04 -0.04 4.32 4.64 3k1qG1 THR 200 HG23 0.22 0.02 0.05 -0.04 1.22 1.48 3k1qG1 HIS 201 H 0.22 0.42 -0.22 -0.55 8.41 8.29 3k1qG1 HIS 201 HA -0.14 0.10 0.43 -0.75 4.63 4.26 3k1qG1 HIS 201 HB2 -0.12 0.06 -0.04 -0.04 3.26 3.12 3k1qG1 HIS 201 HB3 -0.24 -0.29 -0.23 -0.04 3.20 2.39 3k1qG1 HIS 201 HD2 -0.12 0.07 -0.20 -0.04 6.97 6.68 3k1qG1 HIS 201 HE1 -0.19 0.01 -0.04 -0.04 7.75 7.49 3k1qG1 ALA 202 H 0.15 0.19 -0.44 -0.55 8.40 7.76 3k1qG1 ALA 202 HA 0.14 0.54 -0.01 -0.75 4.34 4.26 3k1qG1 ALA 202 HB3 0.07 -0.07 0.16 -0.04 1.41 1.53 3k1qG1 HIS 203 H 0.28 0.68 0.19 -0.55 8.41 9.02 3k1qG1 HIS 203 HA 0.19 0.14 0.94 -0.75 4.63 5.15 3k1qG1 HIS 203 HB2 0.37 0.17 0.12 -0.04 3.26 3.88 3k1qG1 HIS 203 HB3 0.47 0.04 0.33 -0.04 3.20 3.99 3k1qG1 HIS 203 HD2 0.26 -0.08 0.01 -0.04 6.97 7.11 3k1qG1 HIS 203 HE1 0.08 -0.03 0.01 -0.04 7.75 7.76 3k1qG1 ALA 204 H 0.20 0.32 0.11 -0.55 8.40 8.48 3k1qG1 ALA 204 HA -0.34 0.01 0.11 -0.75 4.34 3.37 3k1qG1 ALA 204 HB3 -0.67 0.08 0.21 -0.04 1.41 0.99 3k1qG1 THR 205 H 0.24 0.09 0.08 -0.55 8.28 8.13 3k1qG1 THR 205 HA 0.06 0.29 1.11 -0.75 4.39 5.10 3k1qG1 THR 205 HB 0.11 -0.11 0.24 -0.04 4.32 4.51 3k1qG1 THR 205 HG23 0.07 0.01 0.04 -0.04 1.22 1.29 3k1qG1 ALA 206 H 0.08 0.11 0.12 -0.55 8.40 8.16 3k1qG1 ALA 206 HA 0.06 0.18 0.33 -0.75 4.34 4.15 3k1qG1 ALA 206 HB3 0.03 0.00 0.06 -0.04 1.41 1.47 3k1qG1 VAL 207 H 0.08 0.02 -0.29 -0.55 8.24 7.50 3k1qG1 VAL 207 HA 0.03 0.31 0.29 -0.75 4.13 4.00 3k1qG1 VAL 207 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 3k1qG1 VAL 207 HG13 -0.05 -0.03 0.10 -0.04 0.97 0.94 3k1qG1 VAL 207 HG23 0.07 0.02 -0.07 -0.04 0.95 0.93 3k1qG1 VAL 208 H 0.00 0.48 0.53 -0.55 8.24 8.70 3k1qG1 VAL 208 HA -0.02 0.01 0.61 -0.75 4.13 3.97 3k1qG1 VAL 208 HB -0.06 0.00 0.23 -0.04 2.12 2.25 3k1qG1 VAL 208 HG13 -0.03 0.08 0.06 -0.04 0.97 1.04 3k1qG1 VAL 208 HG23 -0.06 0.00 0.08 -0.04 0.95 0.93 3k1qG1 ALA 209 H 0.02 0.18 -0.46 -0.55 8.40 7.59 3k1qG1 ALA 209 HA 0.00 0.03 0.27 -0.75 4.34 3.88 3k1qG1 ALA 209 HB3 0.10 0.07 -0.09 -0.04 1.41 1.44 3k1qG1 THR 210 H 0.07 0.38 -0.30 -0.55 8.28 7.88 3k1qG1 THR 210 HA 0.16 0.10 0.28 -0.75 4.39 4.18 3k1qG1 THR 210 HB 0.13 -0.08 -0.02 -0.04 4.32 4.31 3k1qG1 THR 210 HG23 0.18 0.01 -0.05 -0.04 1.22 1.32 3k1qG1 ALA 211 H 0.04 0.22 -0.13 -0.55 8.40 7.99 3k1qG1 ALA 211 HA 0.03 -0.04 0.25 -0.75 4.34 3.82 3k1qG1 ALA 211 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 3k1qG1 ALA 212 H -0.00 0.85 -0.19 -0.55 8.40 8.50 3k1qG1 ALA 212 HA 0.00 -0.04 -0.03 -0.75 4.34 3.52 3k1qG1 ALA 212 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 3k1qG1 THR 213 H -0.07 0.46 0.01 -0.55 8.28 8.13 3k1qG1 THR 213 HA 0.01 -0.03 0.38 -0.75 4.39 4.00 3k1qG1 THR 213 HB -0.07 -0.13 -0.05 -0.04 4.32 4.02 3k1qG1 THR 213 HG23 -0.78 -0.02 0.02 -0.04 1.22 0.40 3k1qG1 ARG 214 H 0.13 0.82 -0.15 -0.55 8.46 8.70 3k1qG1 ARG 214 HA 0.24 -0.11 0.51 -0.75 4.34 4.23 3k1qG1 ARG 214 HB2 0.20 -0.02 -0.01 -0.04 1.90 2.03 3k1qG1 ARG 214 HB3 0.05 0.42 0.09 -0.04 1.80 2.32 3k1qG1 ARG 214 HG2 -0.08 -0.08 -0.10 -0.04 1.67 1.37 3k1qG1 ARG 214 HG3 -0.41 -0.09 0.00 -0.04 1.67 1.14 3k1qG1 ARG 214 HD2 -0.10 -0.06 -0.04 -0.04 3.22 2.97 3k1qG1 ARG 214 HD3 -0.08 -0.04 -0.06 -0.04 3.22 3.00 3k1qG1 ALA 215 H 0.05 0.63 -0.10 -0.55 8.40 8.43 3k1qG1 ALA 215 HA 0.03 -0.03 0.23 -0.75 4.34 3.82 3k1qG1 ALA 215 HB3 0.07 0.04 0.17 -0.04 1.41 1.66 3k1qG1 ILE 216 H 0.09 0.46 -0.42 -0.55 8.25 7.83 3k1qG1 ILE 216 HA 0.27 -0.04 0.28 -0.75 4.18 3.94 3k1qG1 ILE 216 HB -0.09 -0.14 0.09 -0.04 1.89 1.72 3k1qG1 ILE 216 HG12 -0.39 0.01 -0.00 -0.04 1.49 1.06 3k1qG1 ILE 216 HG13 0.01 0.40 -0.04 -0.04 1.21 1.53 3k1qG1 ILE 216 HG23 -0.08 0.03 -0.12 -0.04 0.93 0.71 3k1qG1 ILE 216 HD13 -0.11 -0.06 -0.17 -0.04 0.88 0.50 3k1qG1 LEU 217 H 0.07 0.72 -0.17 -0.55 8.37 8.44 3k1qG1 LEU 217 HA 0.05 -0.05 0.71 -0.75 4.35 4.30 3k1qG1 LEU 217 HB2 0.07 -0.02 0.19 -0.04 1.64 1.83 3k1qG1 LEU 217 HB3 0.02 0.09 0.16 -0.04 1.64 1.87 3k1qG1 LEU 217 HG 0.03 -0.08 0.02 -0.04 1.64 1.58 3k1qG1 LEU 217 HD13 0.04 -0.04 0.02 -0.04 0.93 0.92 3k1qG1 LEU 217 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 3k1qG1 MET 218 H 0.03 0.25 -0.07 -0.55 8.47 8.13 3k1qG1 MET 218 HA 0.00 -0.03 0.30 -0.75 4.52 4.04 3k1qG1 MET 218 HB2 -0.04 0.24 0.22 -0.04 2.15 2.53 3k1qG1 MET 218 HB3 -0.06 -0.03 0.02 -0.04 2.03 1.92 3k1qG1 MET 218 HG2 -0.02 0.23 0.18 -0.04 2.63 2.98 3k1qG1 MET 218 HG3 -0.02 -0.09 0.08 -0.04 2.56 2.49 3k1qG1 MET 218 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 3k1qG1 HIS 219 H 0.08 0.40 -0.05 -0.55 8.41 8.30 3k1qG1 HIS 219 HA 0.03 0.05 0.35 -0.75 4.63 4.31 3k1qG1 HIS 219 HB2 -0.01 -0.02 0.16 -0.04 3.26 3.35 3k1qG1 HIS 219 HB3 -0.00 -0.00 -0.02 -0.04 3.20 3.13 3k1qG1 HIS 219 HD2 0.00 -0.03 -0.41 -0.04 6.97 6.49 3k1qG1 HIS 219 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 3k1qG1 ASP 220 H 0.10 0.62 -0.08 -0.55 8.40 8.49 3k1qG1 ASP 220 HA 0.06 -0.10 0.15 -0.75 4.63 3.99 3k1qG1 ASP 220 HB2 0.04 0.07 0.10 -0.04 2.71 2.88 3k1qG1 ASP 220 HB3 0.03 -0.07 0.03 -0.04 2.70 2.65 3k1qG1 LEU 221 H 0.06 0.54 -0.44 -0.55 8.37 7.97 3k1qG1 LEU 221 HA 0.04 -0.13 0.13 -0.75 4.35 3.63 3k1qG1 LEU 221 HB2 0.03 0.24 0.13 -0.04 1.64 2.00 3k1qG1 LEU 221 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 3k1qG1 LEU 221 HG 0.03 -0.11 -0.04 -0.04 1.64 1.48 3k1qG1 LEU 221 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 3k1qG1 LEU 221 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 3k1qG1 LEU 222 H 0.08 0.47 0.09 -0.55 8.37 8.46 3k1qG1 LEU 222 HA 0.10 0.11 0.32 -0.75 4.35 4.13 3k1qG1 LEU 222 HB2 0.24 0.07 0.01 -0.04 1.64 1.92 3k1qG1 LEU 222 HB3 0.07 -0.03 0.11 -0.04 1.64 1.74 3k1qG1 LEU 222 HG 0.01 0.09 0.07 -0.04 1.64 1.76 3k1qG1 LEU 222 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.67 3k1qG1 LEU 222 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 3k1qG1 THR 223 H 0.14 0.51 -0.10 -0.55 8.28 8.27 3k1qG1 THR 223 HA 0.33 0.22 0.89 -0.75 4.39 5.07 3k1qG1 THR 223 HB 0.10 -0.01 -0.09 -0.04 4.32 4.28 3k1qG1 THR 223 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.09 3k1qG1 SER 224 H 0.08 0.34 -0.14 -0.55 8.46 8.18 3k1qG1 SER 224 HA 0.05 0.18 0.77 -0.75 4.49 4.74 3k1qG1 SER 224 HB2 0.04 -0.10 -0.01 -0.04 3.95 3.85 3k1qG1 SER 224 HB3 0.04 0.13 0.23 -0.04 3.93 4.29 3k1qG1 ALA 225 H 0.06 0.21 -0.45 -0.55 8.40 7.68 3k1qG1 ALA 225 HA 0.03 0.08 0.47 -0.75 4.34 4.17 3k1qG1 ALA 225 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 3k1qG1 ASN 226 H 0.02 0.69 0.28 -0.55 8.53 8.97 3k1qG1 ASN 226 HA 0.02 -0.02 -0.04 -0.75 4.76 3.97 3k1qG1 ASN 226 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 3k1qG1 ASN 226 HB3 0.02 -0.06 -0.05 -0.04 2.79 2.66 3k1qG1 ASN 226 HD21 0.01 -0.09 0.10 -0.04 7.03 7.00 3k1qG1 ASN 226 HD22 0.01 0.34 0.32 -0.04 7.74 8.36 3k1qG1 ALA 227 H 0.02 0.14 -0.05 -0.55 8.40 7.96 3k1qG1 ALA 227 HA 0.03 0.10 0.47 -0.75 4.34 4.19 3k1qG1 ALA 227 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 3k1qG1 ASP 228 H 0.02 0.28 0.27 -0.55 8.40 8.43 3k1qG1 ASP 228 HA 0.02 0.04 0.47 -0.75 4.63 4.41 3k1qG1 ASP 228 HB2 0.02 0.17 0.19 -0.04 2.71 3.04 3k1qG1 ASP 228 HB3 0.02 -0.05 0.25 -0.04 2.70 2.87 3k1qG1 ASP 229 H 0.03 0.21 0.22 -0.55 8.40 8.31 3k1qG1 ASP 229 HA 0.04 0.04 0.41 -0.75 4.63 4.37 3k1qG1 ASP 229 HB2 0.03 0.16 0.36 -0.04 2.71 3.22 3k1qG1 ASP 229 HB3 0.03 -0.07 -0.04 -0.04 2.70 2.58 3k1qG1 GLY 230 H 0.04 0.51 0.04 -0.55 8.43 8.48 3k1qG1 GLY 230 HA2 0.07 0.09 0.27 -0.51 4.01 3.93 3k1qG1 GLY 230 HA3 0.08 0.03 0.01 -0.51 4.01 3.62 3k1qG1 HIS 231 H 0.18 0.19 0.11 -0.55 8.41 8.35 3k1qG1 HIS 231 HA 0.09 -0.00 0.65 -0.75 4.63 4.61 3k1qG1 HIS 231 HB2 0.04 0.03 0.15 -0.04 3.26 3.44 3k1qG1 HIS 231 HB3 0.04 0.05 -0.04 -0.04 3.20 3.21 3k1qG1 HIS 231 HD2 0.08 0.03 -0.04 -0.04 6.97 6.99 3k1qG1 HIS 231 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 3k1qG1 GLN 232 H 0.08 0.64 -0.10 -0.55 8.47 8.55 3k1qG1 GLN 232 HA 0.04 0.06 0.42 -0.75 4.36 4.12 3k1qG1 GLN 232 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 3k1qG1 GLN 232 HB3 0.04 -0.09 -0.11 -0.04 2.02 1.82 3k1qG1 GLN 232 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 3k1qG1 GLN 232 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.37 3k1qG1 GLN 232 HE21 0.00 -0.01 -0.24 -0.04 6.97 6.68 3k1qG1 GLN 232 HE22 0.00 0.00 -0.19 -0.04 7.69 7.47 3k1qG1 ALA 233 H 0.02 0.15 -0.47 -0.55 8.40 7.55 3k1qG1 ALA 233 HA -0.03 0.08 0.64 -0.75 4.34 4.28 3k1qG1 ALA 233 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 3k1qG1 ARG 234 H 0.00 0.71 0.22 -0.55 8.46 8.84 3k1qG1 ARG 234 HA 0.07 0.00 0.32 -0.75 4.34 3.98 3k1qG1 ARG 234 HB2 -0.01 -0.10 0.03 -0.04 1.90 1.77 3k1qG1 ARG 234 HB3 0.12 0.03 -0.06 -0.04 1.80 1.86 3k1qG1 ARG 234 HG2 0.53 0.01 -0.08 -0.04 1.67 2.08 3k1qG1 ARG 234 HG3 0.26 0.01 -0.09 -0.04 1.67 1.81 3k1qG1 ARG 234 HD2 0.24 0.11 -0.35 -0.04 3.22 3.17 3k1qG1 ARG 234 HD3 0.31 0.01 -0.13 -0.04 3.22 3.37 3k1qG1 SER 235 H -0.33 0.58 -0.30 -0.55 8.46 7.87 3k1qG1 SER 235 HA -0.29 -0.00 0.17 -0.75 4.49 3.62 3k1qG1 SER 235 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.79 3k1qG1 SER 235 HB3 -0.15 -0.02 0.03 -0.04 3.93 3.74 3k1qG1 ALA 236 H -0.08 0.15 -0.06 -0.55 8.40 7.87 3k1qG1 ALA 236 HA -0.04 0.09 0.78 -0.75 4.34 4.41 3k1qG1 ALA 236 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.37 3k1qG1 CYS 237 H -0.15 0.42 -0.07 -0.55 8.50 8.15 3k1qG1 CYS 237 HA -0.27 -0.03 0.23 -0.75 4.58 3.75 3k1qG1 CYS 237 HB2 -0.34 0.02 -0.05 -0.04 2.97 2.57 3k1qG1 CYS 237 HB3 -0.99 -0.05 -0.07 -0.04 2.97 1.82 3k1qG1 TYR 238 H -0.11 0.51 -0.34 -0.55 8.29 7.80 3k1qG1 TYR 238 HA -0.04 0.03 0.99 -0.75 4.56 4.79 3k1qG1 TYR 238 HB2 -0.03 0.06 -0.23 -0.04 3.06 2.82 3k1qG1 TYR 238 HB3 -0.04 -0.08 -0.46 -0.04 2.98 2.36 3k1qG1 TYR 238 HD2 -0.07 0.04 -0.06 -0.04 7.15 7.02 3k1qG1 TYR 238 HE2 -0.14 -0.03 -0.09 -0.04 6.85 6.54 3k1qG1 GLY 239 H 0.04 0.14 0.10 -0.55 8.43 8.17 3k1qG1 GLY 239 HA2 0.03 0.09 0.24 -0.51 4.01 3.85 3k1qG1 GLY 239 HA3 0.05 -0.06 0.20 -0.51 4.01 3.69 3k1qG1 PRO 240 HA 0.06 0.16 -0.04 -0.51 4.44 4.11 3k1qG1 PRO 240 HB2 0.09 0.07 -0.09 -0.04 2.28 2.32 3k1qG1 PRO 240 HB3 0.06 0.09 0.06 -0.04 2.02 2.20 3k1qG1 PRO 240 HG2 0.11 -0.09 0.13 -0.04 2.03 2.14 3k1qG1 PRO 240 HG3 0.08 0.06 0.08 -0.04 2.03 2.20 3k1qG1 PRO 240 HD2 0.06 -0.10 0.05 -0.04 3.68 3.65 3k1qG1 PRO 240 HD3 0.04 0.20 0.16 -0.04 3.65 4.01 3k1qG1 ALA 241 H 0.06 0.15 0.04 -0.55 8.40 8.10 3k1qG1 ALA 241 HA -0.00 0.10 0.86 -0.75 4.34 4.55 3k1qG1 ALA 241 HB3 0.02 -0.02 0.16 -0.04 1.41 1.53 3k1qG1 PHE 242 H -0.04 0.28 0.17 -0.55 8.34 8.20 3k1qG1 PHE 242 HA -0.09 0.00 0.00 -0.75 4.62 3.78 3k1qG1 PHE 242 HB2 -0.16 0.06 0.12 -0.04 3.15 3.13 3k1qG1 PHE 242 HB3 -0.73 -0.03 0.13 -0.04 3.06 2.38 3k1qG1 PHE 242 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.08 3k1qG1 PHE 242 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 3k1qG1 PHE 242 HZ 0.03 0.00 0.01 -0.04 7.32 7.32 3k1qG1 ASN 243 H -0.79 0.10 -0.03 -0.55 8.53 7.27 3k1qG1 ASN 243 HA -0.29 0.02 0.29 -0.75 4.76 4.03 3k1qG1 ASN 243 HB2 -0.09 -0.01 0.13 -0.04 2.88 2.88 3k1qG1 ASN 243 HB3 -0.23 0.00 -0.01 -0.04 2.79 2.51 3k1qG1 ASN 243 HD21 0.04 0.20 0.00 -0.04 7.03 7.23 3k1qG1 ASN 243 HD22 -0.02 -0.11 -0.14 -0.04 7.74 7.43 3k1qG1 ASN 244 H -0.10 0.09 0.08 -0.55 8.53 8.05 3k1qG1 ASN 244 HA -0.07 0.07 0.39 -0.75 4.76 4.40 3k1qG1 ASN 244 HB2 -0.04 0.07 0.03 -0.04 2.88 2.91 3k1qG1 ASN 244 HB3 -0.05 -0.04 0.13 -0.04 2.79 2.79 3k1qG1 ASN 244 HD21 -0.02 0.40 0.10 -0.04 7.03 7.47 3k1qG1 ASN 244 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 3k1qG1 LEU 245 H -0.03 0.11 -0.64 -0.55 8.37 7.26 3k1qG1 LEU 245 HA 0.01 0.10 0.11 -0.75 4.35 3.82 3k1qG1 LEU 245 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.59 3k1qG1 LEU 245 HB3 -0.06 0.00 0.22 -0.04 1.64 1.77 3k1qG1 LEU 245 HG -0.03 -0.08 -0.07 -0.04 1.64 1.41 3k1qG1 LEU 245 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3k1qG1 LEU 245 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 3k1qG1 THR 246 H -0.05 0.11 -0.24 -0.55 8.28 7.55 3k1qG1 THR 246 HA -0.49 0.07 -0.25 -0.75 4.39 2.96 3k1qG1 THR 246 HB -0.04 -0.08 0.12 -0.04 4.32 4.29 3k1qG1 THR 246 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 3k1qG1 PHE 247 H -1.43 0.11 -0.03 -0.55 8.34 6.44 3k1qG1 PHE 247 HA 0.03 0.07 0.17 -0.75 4.62 4.13 3k1qG1 PHE 247 HB2 -0.05 -0.05 0.01 -0.04 3.15 3.02 3k1qG1 PHE 247 HB3 0.00 0.24 -0.31 -0.04 3.06 2.95 3k1qG1 PHE 247 HD2 -0.10 0.11 -0.06 -0.04 7.28 7.20 3k1qG1 PHE 247 HE2 -0.14 0.01 -0.03 -0.04 7.38 7.18 3k1qG1 PHE 247 HZ -0.20 0.04 0.01 -0.04 7.32 7.13 3k1qG1 ALA 248 H 0.05 0.57 0.02 -0.55 8.40 8.49 3k1qG1 ALA 248 HA -0.02 0.07 0.67 -0.75 4.34 4.31 3k1qG1 ALA 248 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 3k1qG1 CYS 249 H -0.22 0.15 0.12 -0.55 8.50 8.00 3k1qG1 CYS 249 HA -1.08 0.09 0.46 -0.75 4.58 3.29 3k1qG1 CYS 249 HB2 -0.04 0.01 0.08 -0.04 2.97 2.99 3k1qG1 CYS 249 HB3 -0.08 0.07 0.17 -0.04 2.97 3.09 3k1qG1 HIS 250 H 0.13 0.10 -0.12 -0.55 8.41 7.97 3k1qG1 HIS 250 HA 0.06 -0.02 0.25 -0.75 4.63 4.16 3k1qG1 HIS 250 HB2 0.15 0.06 0.05 -0.04 3.26 3.49 3k1qG1 HIS 250 HB3 0.06 0.08 -0.03 -0.04 3.20 3.27 3k1qG1 HIS 250 HD2 0.07 0.16 -0.40 -0.04 6.97 6.75 3k1qG1 HIS 250 HE1 -0.20 0.01 -0.01 -0.04 7.75 7.50 3k1qG1 SER 251 H 0.02 0.44 -0.50 -0.55 8.46 7.87 3k1qG1 SER 251 HA -0.05 0.06 0.29 -0.75 4.49 4.03 3k1qG1 SER 251 HB2 -0.03 0.04 -0.29 -0.04 3.95 3.64 3k1qG1 SER 251 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 3k1qG1 THR 252 H -0.09 0.12 0.13 -0.55 8.28 7.88 3k1qG1 THR 252 HA -0.12 0.07 0.43 -0.75 4.39 4.01 3k1qG1 THR 252 HB -0.21 -0.01 0.12 -0.04 4.32 4.18 3k1qG1 THR 252 HG23 -0.24 0.04 0.08 -0.04 1.22 1.06 3k1qG1 CYS 253 H -0.27 0.14 0.10 -0.55 8.50 7.92 3k1qG1 CYS 253 HA -0.09 0.03 0.33 -0.75 4.58 4.09 3k1qG1 CYS 253 HB2 -0.11 0.01 0.10 -0.04 2.97 2.93 3k1qG1 CYS 253 HB3 -0.17 0.01 0.06 -0.04 2.97 2.83 3k1qG1 ALA 254 H -0.27 0.22 0.11 -0.55 8.40 7.91 3k1qG1 ALA 254 HA -0.19 -0.10 0.38 -0.75 4.34 3.68 3k1qG1 ALA 254 HB3 -0.48 0.15 0.05 -0.04 1.41 1.08 3k1qG1 SER 255 H -0.15 0.28 -0.80 -0.55 8.46 7.24 3k1qG1 SER 255 HA -0.09 0.04 0.23 -0.75 4.49 3.92 3k1qG1 SER 255 HB2 -0.04 0.26 -0.08 -0.04 3.95 4.05 3k1qG1 SER 255 HB3 0.03 -0.00 -0.00 -0.04 3.93 3.91 3k1qG1 ASP 256 H -0.05 0.31 -0.39 -0.55 8.40 7.72 3k1qG1 ASP 256 HA 0.20 0.15 0.65 -0.75 4.63 4.88 3k1qG1 ASP 256 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 3k1qG1 ASP 256 HB3 0.10 -0.00 0.07 -0.04 2.70 2.82 3k1qG1 MET 257 H -0.01 0.24 0.17 -0.55 8.47 8.32 3k1qG1 MET 257 HA 0.03 0.02 0.33 -0.75 4.52 4.15 3k1qG1 MET 257 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.19 3k1qG1 MET 257 HB3 -0.04 0.05 0.13 -0.04 2.03 2.13 3k1qG1 MET 257 HG2 -0.03 -0.01 -0.02 -0.04 2.63 2.54 3k1qG1 MET 257 HG3 -0.03 0.05 -0.23 -0.04 2.56 2.31 3k1qG1 MET 257 HE3 -0.02 0.02 0.02 -0.04 2.10 2.08 3k1qG1 ALA 258 H -0.10 0.17 -0.05 -0.55 8.40 7.88 3k1qG1 ALA 258 HA -0.08 -0.00 -0.08 -0.75 4.34 3.42 3k1qG1 ALA 258 HB3 -0.10 0.03 -0.17 -0.04 1.41 1.13 3k1qG1 HIS 259 H -0.19 0.21 -0.54 -0.55 8.41 7.34 3k1qG1 HIS 259 HA -0.42 0.37 0.55 -0.75 4.63 4.37 3k1qG1 HIS 259 HB2 -0.48 -0.06 -0.02 -0.04 3.26 2.67 3k1qG1 HIS 259 HB3 -1.18 -0.00 0.05 -0.04 3.20 2.03 3k1qG1 HIS 259 HD2 -0.21 0.06 0.01 -0.04 6.97 6.78 3k1qG1 HIS 259 HE1 -0.06 -0.07 -0.04 -0.04 7.75 7.54 3k1qG1 PHE 260 H -0.61 0.47 -0.01 -0.55 8.34 7.63 3k1qG1 PHE 260 HA -0.00 0.15 1.10 -0.75 4.62 5.11 3k1qG1 PHE 260 HB2 -0.04 0.04 0.16 -0.04 3.15 3.26 3k1qG1 PHE 260 HB3 -0.04 -0.07 0.14 -0.04 3.06 3.05 3k1qG1 PHE 260 HD2 -0.10 -0.01 0.06 -0.04 7.28 7.20 3k1qG1 PHE 260 HE2 -0.30 -0.03 0.04 -0.04 7.38 7.05 3k1qG1 PHE 260 HZ -0.60 -0.03 0.01 -0.04 7.32 6.66 3k1qG1 ASP 261 H 0.02 0.78 0.05 -0.55 8.40 8.70 3k1qG1 ASP 261 HA 0.02 -0.07 -0.23 -0.75 4.63 3.60 3k1qG1 ASP 261 HB2 -0.03 0.04 -0.03 -0.04 2.71 2.64 3k1qG1 ASP 261 HB3 -0.05 0.50 0.14 -0.04 2.70 3.25 3k1qG1 CYS 262 H -0.06 0.26 -1.15 -0.55 8.50 7.00 3k1qG1 CYS 262 HA -0.06 -0.17 0.58 -0.75 4.58 4.18 3k1qG1 CYS 262 HB2 -0.10 0.48 0.14 -0.04 2.97 3.45 3k1qG1 CYS 262 HB3 -0.09 -0.12 0.08 -0.04 2.97 2.80 3k1qG1 GLY 263 H -0.00 0.45 -0.01 -0.55 8.43 8.32 3k1qG1 GLY 263 HA2 0.03 0.13 0.56 -0.51 4.01 4.22 3k1qG1 GLY 263 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 3k1qG1 GLN 264 H 0.07 0.27 0.15 -0.55 8.47 8.41 3k1qG1 GLN 264 HA 0.08 -0.01 0.39 -0.75 4.36 4.07 3k1qG1 GLN 264 HB2 0.09 0.09 -0.56 -0.04 2.15 1.73 3k1qG1 GLN 264 HB3 0.06 -0.06 -0.15 -0.04 2.02 1.83 3k1qG1 GLN 264 HG2 0.06 0.00 -0.27 -0.04 2.40 2.16 3k1qG1 GLN 264 HG3 0.07 -0.01 -0.08 -0.04 2.39 2.33 3k1qG1 GLN 264 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.91 3k1qG1 GLN 264 HE22 0.05 -0.00 -0.08 -0.04 7.69 7.62 3k1qG1 ILE 265 H 0.10 0.19 0.38 -0.55 8.25 8.37 3k1qG1 ILE 265 HA 0.08 0.08 0.84 -0.75 4.18 4.42 3k1qG1 ILE 265 HB 0.24 0.21 0.47 -0.04 1.89 2.77 3k1qG1 ILE 265 HG12 0.09 -0.01 0.07 -0.04 1.49 1.60 3k1qG1 ILE 265 HG13 0.10 -0.07 0.07 -0.04 1.21 1.28 3k1qG1 ILE 265 HG23 0.08 -0.01 0.02 -0.04 0.93 0.98 3k1qG1 ILE 265 HD13 0.20 -0.02 0.06 -0.04 0.88 1.07 3k1qG1 VAL 266 H 0.21 0.35 0.31 -0.55 8.24 8.56 3k1qG1 VAL 266 HA 0.08 0.01 0.52 -0.75 4.13 3.99 3k1qG1 VAL 266 HB 0.20 0.07 0.18 -0.04 2.12 2.52 3k1qG1 VAL 266 HG13 0.10 -0.01 0.12 -0.04 0.97 1.13 3k1qG1 VAL 266 HG23 0.19 0.00 0.16 -0.04 0.95 1.27 3k1qG1 GLY 267 H 0.10 0.44 -0.24 -0.55 8.43 8.19 3k1qG1 GLY 267 HA2 0.07 -0.18 0.22 -0.51 4.01 3.60 3k1qG1 GLY 267 HA3 0.07 0.08 0.07 -0.51 4.01 3.73 3k1qG1 LEU 268 H 0.09 0.50 -0.54 -0.55 8.37 7.87 3k1qG1 LEU 268 HA 0.08 0.26 1.14 -0.75 4.35 5.08 3k1qG1 LEU 268 HB2 0.07 0.00 0.11 -0.04 1.64 1.78 3k1qG1 LEU 268 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.63 3k1qG1 LEU 268 HG 0.07 -0.14 -0.24 -0.04 1.64 1.30 3k1qG1 LEU 268 HD13 0.05 0.01 0.03 -0.04 0.93 0.99 3k1qG1 LEU 268 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 3k1qG1 ASP 269 H 0.08 0.82 0.44 -0.55 8.40 9.20 3k1qG1 ASP 269 HA 0.14 -0.04 0.75 -0.75 4.63 4.72 3k1qG1 ASP 269 HB2 0.12 -0.04 -0.07 -0.04 2.71 2.69 3k1qG1 ASP 269 HB3 0.10 0.04 0.26 -0.04 2.70 3.06 3k1qG1 LEU 270 H 0.14 0.07 0.21 -0.55 8.37 8.25 3k1qG1 LEU 270 HA 0.00 0.48 1.07 -0.75 4.35 5.16 3k1qG1 LEU 270 HB2 0.06 -0.10 -0.02 -0.04 1.64 1.54 3k1qG1 LEU 270 HB3 0.05 -0.05 -0.34 -0.04 1.64 1.26 3k1qG1 LEU 270 HG 0.03 0.14 0.32 -0.04 1.64 2.09 3k1qG1 LEU 270 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3k1qG1 LEU 270 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 3k1qG1 HIS 271 H 0.02 0.83 0.41 -0.55 8.41 9.11 3k1qG1 HIS 271 HA 0.02 0.09 0.95 -0.75 4.63 4.93 3k1qG1 HIS 271 HB2 -0.37 -0.01 0.09 -0.04 3.26 2.93 3k1qG1 HIS 271 HB3 -0.05 0.03 0.25 -0.04 3.20 3.38 3k1qG1 HIS 271 HD2 0.02 0.17 0.14 -0.04 6.97 7.26 3k1qG1 HIS 271 HE1 0.14 0.02 0.00 -0.04 7.75 7.86 3k1qG1 VAL 272 H -0.07 0.06 0.15 -0.55 8.24 7.83 3k1qG1 VAL 272 HA 0.15 0.73 -0.42 -0.75 4.13 3.83 3k1qG1 VAL 272 HB 0.05 -0.04 -0.05 -0.04 2.12 2.03 3k1qG1 VAL 272 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 3k1qG1 VAL 272 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 3k1qG1 GLU 273 H 0.07 0.01 0.12 -0.55 8.60 8.25 3k1qG1 GLU 273 HA -0.02 0.21 0.77 -0.75 4.29 4.50 3k1qG1 GLU 273 HB2 -0.09 -0.05 0.15 -0.04 2.09 2.05 3k1qG1 GLU 273 HB3 0.00 0.12 0.07 -0.04 1.99 2.14 3k1qG1 GLU 273 HG2 -0.06 0.02 0.03 -0.04 2.34 2.28 3k1qG1 GLU 273 HG3 -0.04 0.06 0.00 -0.04 2.34 2.32 3k1qG1 PRO 274 HA -2.39 0.00 0.74 -0.51 4.44 2.28 3k1qG1 PRO 274 HB2 -0.40 -0.01 0.13 -0.04 2.28 1.95 3k1qG1 PRO 274 HB3 -0.63 0.13 0.18 -0.04 2.02 1.66 3k1qG1 PRO 274 HG2 -0.14 -0.04 0.15 -0.04 2.03 1.96 3k1qG1 PRO 274 HG3 -0.10 0.21 0.15 -0.04 2.03 2.26 3k1qG1 PRO 274 HD2 -0.10 0.03 0.26 -0.04 3.68 3.84 3k1qG1 PRO 274 HD3 -0.08 0.14 0.29 -0.04 3.65 3.97 3k1qG1 SER 275 H -1.03 0.13 0.07 -0.55 8.46 7.09 3k1qG1 SER 275 HA -0.13 0.05 0.30 -0.75 4.49 3.96 3k1qG1 SER 275 HB2 -0.05 -0.01 -0.03 -0.04 3.95 3.82 3k1qG1 SER 275 HB3 -0.05 0.15 -0.01 -0.04 3.93 3.98 3k1qG1 ASP 276 H -0.09 0.12 0.03 -0.55 8.40 7.91 3k1qG1 ASP 276 HA 0.01 0.07 0.31 -0.75 4.63 4.27 3k1qG1 ASP 276 HB2 0.22 0.02 -0.04 -0.04 2.71 2.87 3k1qG1 ASP 276 HB3 -0.03 0.02 0.08 -0.04 2.70 2.72