============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 25.763 27.374 0.070 -99.200 -91.000 HIS 4 0.900 14.432 31.672 2.581 -99.200 -91.000 PHE 5 1.000 21.242 33.740 7.278 -99.200 -91.000 HIS 9 0.900 10.504 46.770 8.449 -99.200 -91.000 HIS 13 0.900 14.215 52.506 10.738 -99.200 -91.000 TRP 16 1.040 13.911 51.604 4.005 -99.200 -91.000 TRP6 16 1.020 15.318 52.768 5.506 -99.200 -91.000 TRP 18 1.040 16.918 44.044 6.974 -99.200 -91.000 TRP6 18 1.020 18.274 43.480 8.830 -99.200 -91.000 HIS 19 0.900 21.538 50.132 1.364 -99.200 -91.000 HIS 30 0.900 24.374 31.856 3.959 -99.200 -91.000 PHE 53 1.000 5.376 45.094 17.354 -99.200 -91.000 TYR 56 0.840 5.155 46.539 12.378 -99.200 -91.000 PHE 63 1.000 9.177 34.403 2.849 -99.200 -91.000 TYR 92 0.840 3.180 30.197 10.221 -99.200 -91.000 PHE 101 1.000 15.621 37.495 19.419 -99.200 -91.000 HIS 102 0.900 21.363 44.191 13.463 -99.200 -91.000 HIS 111 0.900 8.759 39.065 33.489 -99.200 -91.000 TYR 115 0.840 9.603 42.417 32.259 -99.200 -91.000 PHE 124 1.000 17.037 57.070 23.882 -99.200 -91.000 TRP 127 1.040 12.045 57.666 22.808 -99.200 -91.000 TRP6 127 1.020 11.976 55.937 21.217 -99.200 -91.000 TYR 132 0.840 6.110 60.492 20.721 -99.200 -91.000 PHE 133 1.000 0.732 59.209 14.091 -99.200 -91.000 TYR 135 0.840 -3.318 54.454 14.506 -99.200 -91.000 PHE 149 1.000 13.847 63.983 9.005 -99.200 -91.000 TYR 157 0.840 19.749 55.360 10.368 -99.200 -91.000 TYR 165 0.840 20.612 62.011 9.149 -99.200 -91.000 PHE 178 1.000 0.792 48.792 16.188 -99.200 -91.000 PHE 187 1.000 2.011 37.007 30.450 -99.200 -91.000 PHE 188 1.000 5.249 37.579 22.337 -99.200 -91.000 TYR 193 0.840 10.041 34.428 21.955 -99.200 -91.000 TYR 200 0.840 20.597 40.612 23.008 -99.200 -91.000 TRP 202 1.040 25.543 42.802 23.324 -99.200 -91.000 TRP6 202 1.020 26.008 44.534 24.894 -99.200 -91.000 PHE 209 1.000 16.487 48.947 21.137 -99.200 -91.000 PHE 213 1.000 16.043 47.334 26.307 -99.200 -91.000 TRP 216 1.040 16.286 44.481 32.817 -99.200 -91.000 TRP6 216 1.020 14.544 44.157 31.264 -99.200 -91.000 TYR 221 0.840 13.343 34.166 26.986 -99.200 -91.000 TYR 227 0.840 27.925 34.920 17.601 -99.200 -91.000 HIS 234 0.900 19.356 50.678 17.352 -99.200 -91.000 TYR 255 0.840 22.025 27.524 16.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qj4A1 ALA 2 HA -0.27 -0.12 0.17 -0.75 4.34 3.36 1qj4A1 ALA 2 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.25 1qj4A1 PHE 3 H -0.11 0.08 0.10 -0.55 8.34 7.85 1qj4A1 PHE 3 HA 0.18 0.18 0.85 -0.75 4.62 5.07 1qj4A1 PHE 3 HB2 0.02 -0.08 0.05 -0.04 3.15 3.10 1qj4A1 PHE 3 HB3 0.04 0.04 0.03 -0.04 3.06 3.13 1qj4A1 PHE 3 HD2 -0.15 0.01 -0.10 -0.04 7.28 7.01 1qj4A1 PHE 3 HE2 -0.07 0.04 0.02 -0.04 7.38 7.33 1qj4A1 PHE 3 HZ -0.05 -0.07 -0.01 -0.04 7.32 7.15 1qj4A1 ALA 4 H 0.78 0.16 0.18 -0.55 8.40 8.97 1qj4A1 ALA 4 HA 0.00 0.21 0.76 -0.75 4.34 4.57 1qj4A1 ALA 4 HB3 -0.52 0.02 -0.06 -0.04 1.41 0.80 1qj4A1 HIS 5 H -0.06 0.28 0.18 -0.55 8.41 8.26 1qj4A1 HIS 5 HA -0.04 0.29 0.95 -0.75 4.63 5.08 1qj4A1 HIS 5 HB2 -0.01 0.00 0.07 -0.04 3.26 3.29 1qj4A1 HIS 5 HB3 -0.05 0.10 0.25 -0.04 3.20 3.46 1qj4A1 HIS 5 HD2 0.00 0.19 -0.33 -0.04 6.97 6.79 1qj4A1 HIS 5 HE1 0.30 0.01 -0.12 -0.04 7.75 7.90 1qj4A1 PHE 6 H 0.20 0.63 0.25 -0.55 8.34 8.86 1qj4A1 PHE 6 HA -0.10 0.26 0.89 -0.75 4.62 4.91 1qj4A1 PHE 6 HB2 -0.11 -0.03 0.11 -0.04 3.15 3.08 1qj4A1 PHE 6 HB3 -0.21 -0.06 -0.08 -0.04 3.06 2.67 1qj4A1 PHE 6 HD2 -0.16 0.06 -0.09 -0.04 7.28 7.05 1qj4A1 PHE 6 HE2 -0.75 0.02 -0.10 -0.04 7.38 6.51 1qj4A1 PHE 6 HZ -0.27 0.23 -0.15 -0.04 7.32 7.09 1qj4A1 VAL 7 H -0.08 0.72 0.31 -0.55 8.24 8.64 1qj4A1 VAL 7 HA -0.21 0.23 0.98 -0.75 4.13 4.37 1qj4A1 VAL 7 HB -0.17 -0.04 0.11 -0.04 2.12 1.98 1qj4A1 VAL 7 HG13 -0.28 -0.02 -0.15 -0.04 0.97 0.48 1qj4A1 VAL 7 HG23 -0.25 0.03 -0.21 -0.04 0.95 0.48 1qj4A1 LEU 8 H -0.37 0.73 0.37 -0.55 8.37 8.55 1qj4A1 LEU 8 HA -0.78 0.18 0.71 -0.75 4.35 3.71 1qj4A1 LEU 8 HB2 -1.04 -0.08 0.17 -0.04 1.64 0.65 1qj4A1 LEU 8 HB3 -3.09 -0.07 -0.01 -0.04 1.64 -1.56 1qj4A1 LEU 8 HG -0.47 0.11 -0.13 -0.04 1.64 1.11 1qj4A1 LEU 8 HD13 -0.54 -0.02 -0.10 -0.04 0.93 0.23 1qj4A1 LEU 8 HD23 -0.75 0.01 -0.20 -0.04 0.89 -0.08 1qj4A1 ILE 9 H -0.21 0.65 0.36 -0.55 8.25 8.51 1qj4A1 ILE 9 HA -0.04 0.08 0.80 -0.75 4.18 4.26 1qj4A1 ILE 9 HB -0.05 -0.02 0.16 -0.04 1.89 1.93 1qj4A1 ILE 9 HG12 -0.13 -0.01 -0.21 -0.04 1.49 1.10 1qj4A1 ILE 9 HG13 -0.18 0.03 -0.46 -0.04 1.21 0.56 1qj4A1 ILE 9 HG23 -0.11 0.02 -0.06 -0.04 0.93 0.74 1qj4A1 ILE 9 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.56 1qj4A1 HIS 10 H 0.18 0.18 0.09 -0.55 8.41 8.31 1qj4A1 HIS 10 HA -0.02 0.02 0.54 -0.75 4.63 4.41 1qj4A1 HIS 10 HB2 -0.21 -0.07 0.03 -0.04 3.26 2.97 1qj4A1 HIS 10 HB3 -0.03 0.06 -0.13 -0.04 3.20 3.06 1qj4A1 HIS 10 HD2 0.07 0.38 0.04 -0.04 6.97 7.41 1qj4A1 HIS 10 HE1 0.23 0.05 -0.14 -0.04 7.75 7.84 1qj4A1 THR 11 H -0.04 0.06 0.13 -0.55 8.28 7.87 1qj4A1 THR 11 HA 0.20 0.11 0.70 -0.75 4.39 4.64 1qj4A1 THR 11 HB -0.07 0.10 0.06 -0.04 4.32 4.38 1qj4A1 THR 11 HG23 -0.27 0.09 -0.06 -0.04 1.22 0.93 1qj4A1 ILE 12 H 0.29 0.02 0.16 -0.55 8.25 8.17 1qj4A1 ILE 12 HA 0.31 0.12 0.43 -0.75 4.18 4.29 1qj4A1 ILE 12 HB 0.06 0.00 0.05 -0.04 1.89 1.96 1qj4A1 ILE 12 HG12 0.28 -0.09 0.08 -0.04 1.49 1.72 1qj4A1 ILE 12 HG13 0.25 0.05 -0.13 -0.04 1.21 1.33 1qj4A1 ILE 12 HG23 0.11 0.00 0.06 -0.04 0.93 1.06 1qj4A1 ILE 12 HD13 0.13 0.01 -0.18 -0.04 0.88 0.79 1qj4A1 CYS 13 H 0.20 0.20 0.19 -0.55 8.50 8.54 1qj4A1 CYS 13 HA 0.15 0.21 0.33 -0.75 4.58 4.52 1qj4A1 CYS 13 HB2 0.30 0.14 0.08 -0.04 2.97 3.44 1qj4A1 CYS 13 HB3 0.14 0.03 0.25 -0.04 2.97 3.36 1qj4A1 HIS 14 H 0.33 0.28 -0.47 -0.55 8.41 8.01 1qj4A1 HIS 14 HA 0.21 0.18 0.77 -0.75 4.63 5.04 1qj4A1 HIS 14 HB2 -0.06 0.10 -0.02 -0.04 3.26 3.25 1qj4A1 HIS 14 HB3 -0.63 -0.14 0.19 -0.04 3.20 2.56 1qj4A1 HIS 14 HD2 -0.41 -0.04 0.00 -0.04 6.97 6.48 1qj4A1 HIS 14 HE1 0.23 -0.03 -0.06 -0.04 7.75 7.84 1qj4A1 GLY 15 H -1.09 0.22 0.22 -0.55 8.43 7.23 1qj4A1 GLY 15 HA2 -1.19 0.17 0.53 -0.51 4.01 3.01 1qj4A1 GLY 15 HA3 -0.20 0.03 0.37 -0.51 4.01 3.70 1qj4A1 ALA 16 H -0.00 0.22 0.10 -0.55 8.40 8.16 1qj4A1 ALA 16 HA 0.30 0.09 0.28 -0.75 4.34 4.26 1qj4A1 ALA 16 HB3 0.15 0.05 -0.22 -0.04 1.41 1.35 1qj4A1 TRP 17 H 0.10 0.05 -0.38 -0.55 7.97 7.19 1qj4A1 TRP 17 HA 0.08 0.11 0.30 -0.75 4.62 4.35 1qj4A1 TRP 17 HB2 -0.06 0.05 0.00 -0.04 3.23 3.18 1qj4A1 TRP 17 HB3 -0.02 0.05 0.04 -0.04 3.23 3.25 1qj4A1 TRP 17 HD1 -0.05 -0.05 -0.03 -0.04 7.22 7.06 1qj4A1 TRP 17 HE1 -0.10 0.14 -0.16 -0.04 10.20 10.04 1qj4A1 TRP 17 HE3 0.01 -0.01 -0.41 -0.04 7.59 7.14 1qj4A1 TRP 17 HZ2 -0.25 0.16 -0.07 -0.04 7.44 7.24 1qj4A1 TRP 17 HZ3 0.12 -0.01 -0.14 -0.04 7.13 7.07 1qj4A1 TRP 17 HH2 -0.04 0.00 -0.04 -0.04 7.19 7.07 1qj4A1 ILE 18 H -0.92 0.45 -0.31 -0.55 8.25 6.92 1qj4A1 ILE 18 HA -0.11 0.07 0.39 -0.75 4.18 3.77 1qj4A1 ILE 18 HB -1.12 -0.02 0.12 -0.04 1.89 0.82 1qj4A1 ILE 18 HG12 -0.66 -0.03 0.00 -0.04 1.49 0.76 1qj4A1 ILE 18 HG13 -0.68 -0.04 -0.02 -0.04 1.21 0.43 1qj4A1 ILE 18 HG23 -1.29 0.04 -0.07 -0.04 0.93 -0.43 1qj4A1 ILE 18 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 1qj4A1 TRP 19 H 0.01 0.62 -0.30 -0.55 7.97 7.74 1qj4A1 TRP 19 HA -0.08 0.06 0.63 -0.75 4.62 4.47 1qj4A1 TRP 19 HB2 -0.03 0.21 0.06 -0.04 3.23 3.42 1qj4A1 TRP 19 HB3 -0.07 -0.07 0.13 -0.04 3.23 3.18 1qj4A1 TRP 19 HD1 -0.07 0.08 0.01 -0.04 7.22 7.20 1qj4A1 TRP 19 HE1 -0.09 -0.09 -0.45 -0.04 10.20 9.52 1qj4A1 TRP 19 HE3 -0.18 -0.03 -0.04 -0.04 7.59 7.30 1qj4A1 TRP 19 HZ2 -0.22 0.16 -0.22 -0.04 7.44 7.12 1qj4A1 TRP 19 HZ3 -0.44 -0.01 -0.11 -0.04 7.13 6.53 1qj4A1 TRP 19 HH2 -0.56 0.02 -0.23 -0.04 7.19 6.38 1qj4A1 HIS 20 H 0.33 0.45 -0.42 -0.55 8.41 8.23 1qj4A1 HIS 20 HA 0.13 0.07 0.20 -0.75 4.63 4.28 1qj4A1 HIS 20 HB2 0.11 0.00 0.09 -0.04 3.26 3.42 1qj4A1 HIS 20 HB3 0.17 0.06 0.14 -0.04 3.20 3.52 1qj4A1 HIS 20 HD2 0.19 0.21 0.09 -0.04 6.97 7.42 1qj4A1 HIS 20 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 1qj4A1 LYS 21 H -0.28 0.09 -0.26 -0.55 8.42 7.41 1qj4A1 LYS 21 HA -0.12 0.19 0.83 -0.75 4.32 4.47 1qj4A1 LYS 21 HB2 -0.15 0.13 0.14 -0.04 1.87 1.95 1qj4A1 LYS 21 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.68 1qj4A1 LYS 21 HG2 -0.23 0.04 0.01 -0.04 1.46 1.23 1qj4A1 LYS 21 HG3 -0.85 -0.07 -0.02 -0.04 1.46 0.48 1qj4A1 LYS 21 HD2 -0.06 -0.05 0.04 -0.04 1.69 1.57 1qj4A1 LYS 21 HD3 -0.10 -0.02 0.13 -0.04 1.68 1.65 1qj4A1 LYS 21 HE2 -0.05 -0.03 0.04 -0.04 2.99 2.92 1qj4A1 LYS 21 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1qj4A1 LEU 22 H 0.05 0.07 -0.07 -0.55 8.37 7.87 1qj4A1 LEU 22 HA 0.01 0.06 0.49 -0.75 4.35 4.16 1qj4A1 LEU 22 HB2 0.13 0.01 0.11 -0.04 1.64 1.85 1qj4A1 LEU 22 HB3 0.25 0.01 0.09 -0.04 1.64 1.95 1qj4A1 LEU 22 HG -0.08 0.03 -0.25 -0.04 1.64 1.30 1qj4A1 LEU 22 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1qj4A1 LEU 22 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 1qj4A1 LYS 23 H 0.09 0.56 -0.07 -0.55 8.42 8.45 1qj4A1 LYS 23 HA -0.03 0.01 0.34 -0.75 4.32 3.88 1qj4A1 LYS 23 HB2 0.04 -0.05 0.02 -0.04 1.87 1.83 1qj4A1 LYS 23 HB3 0.08 0.09 0.02 -0.04 1.79 1.94 1qj4A1 LYS 23 HG2 0.03 0.04 -0.23 -0.04 1.46 1.25 1qj4A1 LYS 23 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.31 1qj4A1 LYS 23 HD2 -0.00 -0.08 -0.16 -0.04 1.69 1.41 1qj4A1 LYS 23 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.60 1qj4A1 LYS 23 HE2 -0.00 0.21 -0.06 -0.04 2.99 3.10 1qj4A1 LYS 23 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1qj4A1 PRO 24 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1qj4A1 PRO 24 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1qj4A1 PRO 24 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1qj4A1 PRO 24 HG2 0.02 0.09 0.06 -0.04 2.03 2.15 1qj4A1 PRO 24 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1qj4A1 PRO 24 HD2 0.04 -0.04 -0.53 -0.04 3.68 3.10 1qj4A1 PRO 24 HD3 0.06 0.08 -0.01 -0.04 3.65 3.74 1qj4A1 LEU 25 H 0.00 0.31 -0.33 -0.55 8.37 7.80 1qj4A1 LEU 25 HA 0.00 0.06 0.47 -0.75 4.35 4.13 1qj4A1 LEU 25 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 1qj4A1 LEU 25 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.57 1qj4A1 LEU 25 HG -0.01 0.22 0.05 -0.04 1.64 1.86 1qj4A1 LEU 25 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1qj4A1 LEU 25 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1qj4A1 LEU 26 H -0.01 0.57 -0.06 -0.55 8.37 8.32 1qj4A1 LEU 26 HA 0.10 0.06 0.45 -0.75 4.35 4.20 1qj4A1 LEU 26 HB2 -0.02 0.10 0.07 -0.04 1.64 1.74 1qj4A1 LEU 26 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 1qj4A1 LEU 26 HG -0.14 0.04 -0.01 -0.04 1.64 1.49 1qj4A1 LEU 26 HD13 -0.44 -0.03 -0.13 -0.04 0.93 0.29 1qj4A1 LEU 26 HD23 -0.36 -0.00 -0.04 -0.04 0.89 0.44 1qj4A1 GLU 27 H 0.02 0.49 -0.15 -0.55 8.60 8.42 1qj4A1 GLU 27 HA -0.01 0.24 0.56 -0.75 4.29 4.33 1qj4A1 GLU 27 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 1qj4A1 GLU 27 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.93 1qj4A1 GLU 27 HG2 -0.01 0.10 0.06 -0.04 2.34 2.46 1qj4A1 GLU 27 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1qj4A1 ALA 28 H 0.00 0.46 -0.27 -0.55 8.40 8.04 1qj4A1 ALA 28 HA -0.03 0.03 0.50 -0.75 4.34 4.08 1qj4A1 ALA 28 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1qj4A1 LEU 29 H 0.01 0.29 -0.50 -0.55 8.37 7.62 1qj4A1 LEU 29 HA 0.00 0.09 0.74 -0.75 4.35 4.42 1qj4A1 LEU 29 HB2 0.14 0.10 0.13 -0.04 1.64 1.97 1qj4A1 LEU 29 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 1qj4A1 LEU 29 HG 0.05 0.07 -0.06 -0.04 1.64 1.66 1qj4A1 LEU 29 HD13 0.12 -0.04 -0.07 -0.04 0.93 0.89 1qj4A1 LEU 29 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.90 1qj4A1 GLY 30 H -0.16 0.39 -0.29 -0.55 8.43 7.82 1qj4A1 GLY 30 HA2 -0.45 -0.00 0.30 -0.51 4.01 3.35 1qj4A1 GLY 30 HA3 -0.82 0.13 0.71 -0.51 4.01 3.52 1qj4A1 HIS 31 H -0.18 0.30 0.05 -0.55 8.41 8.04 1qj4A1 HIS 31 HA -0.02 0.09 0.66 -0.75 4.63 4.61 1qj4A1 HIS 31 HB2 0.15 -0.09 -0.17 -0.04 3.26 3.12 1qj4A1 HIS 31 HB3 0.28 0.14 0.07 -0.04 3.20 3.65 1qj4A1 HIS 31 HD2 0.12 -0.02 0.05 -0.04 6.97 7.08 1qj4A1 HIS 31 HE1 0.26 0.37 0.10 -0.04 7.75 8.44 1qj4A1 LYS 32 H 0.08 0.47 0.34 -0.55 8.42 8.75 1qj4A1 LYS 32 HA -0.06 0.11 0.84 -0.75 4.32 4.46 1qj4A1 LYS 32 HB2 -0.16 0.04 0.09 -0.04 1.87 1.80 1qj4A1 LYS 32 HB3 -0.19 0.00 0.18 -0.04 1.79 1.75 1qj4A1 LYS 32 HG2 -0.84 0.00 -0.06 -0.04 1.46 0.52 1qj4A1 LYS 32 HG3 -0.71 -0.04 -0.32 -0.04 1.46 0.35 1qj4A1 LYS 32 HD2 -0.14 -0.04 0.08 -0.04 1.69 1.55 1qj4A1 LYS 32 HD3 -0.17 0.01 0.01 -0.04 1.68 1.49 1qj4A1 LYS 32 HE2 -0.20 0.00 -0.08 -0.04 2.99 2.67 1qj4A1 LYS 32 HE3 -0.11 0.01 -0.19 -0.04 2.99 2.65 1qj4A1 VAL 33 H -0.03 0.24 0.14 -0.55 8.24 8.04 1qj4A1 VAL 33 HA 0.12 0.31 0.99 -0.75 4.13 4.80 1qj4A1 VAL 33 HB 0.00 -0.02 0.01 -0.04 2.12 2.06 1qj4A1 VAL 33 HG13 -0.08 -0.04 -0.22 -0.04 0.97 0.59 1qj4A1 VAL 33 HG23 0.08 0.04 -0.32 -0.04 0.95 0.70 1qj4A1 THR 34 H 0.03 0.78 0.34 -0.55 8.28 8.88 1qj4A1 THR 34 HA -0.06 0.14 0.85 -0.75 4.39 4.56 1qj4A1 THR 34 HB -0.31 -0.01 0.13 -0.04 4.32 4.09 1qj4A1 THR 34 HG23 -0.76 -0.01 -0.16 -0.04 1.22 0.25 1qj4A1 ALA 35 H -0.08 0.26 0.06 -0.55 8.40 8.09 1qj4A1 ALA 35 HA -0.21 0.20 0.97 -0.75 4.34 4.55 1qj4A1 ALA 35 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 1qj4A1 LEU 36 H -0.10 0.42 0.16 -0.55 8.37 8.30 1qj4A1 LEU 36 HA -0.03 0.13 0.54 -0.75 4.35 4.24 1qj4A1 LEU 36 HB2 -0.08 -0.03 -0.04 -0.04 1.64 1.45 1qj4A1 LEU 36 HB3 -0.04 0.06 -0.22 -0.04 1.64 1.40 1qj4A1 LEU 36 HG -0.31 -0.02 -0.15 -0.04 1.64 1.12 1qj4A1 LEU 36 HD13 -0.18 0.01 -0.19 -0.04 0.93 0.53 1qj4A1 LEU 36 HD23 -0.28 0.03 -0.12 -0.04 0.89 0.47 1qj4A1 ASP 37 H 0.07 0.24 0.17 -0.55 8.40 8.34 1qj4A1 ASP 37 HA 0.26 -0.04 0.87 -0.75 4.63 4.97 1qj4A1 ASP 37 HB2 0.10 0.03 0.20 -0.04 2.71 3.00 1qj4A1 ASP 37 HB3 0.13 0.32 0.06 -0.04 2.70 3.16 1qj4A1 LEU 38 H 0.76 0.06 -0.02 -0.55 8.37 8.63 1qj4A1 LEU 38 HA -0.03 0.08 0.60 -0.75 4.35 4.25 1qj4A1 LEU 38 HB2 -0.04 -0.01 -0.00 -0.04 1.64 1.55 1qj4A1 LEU 38 HB3 -0.57 0.21 0.17 -0.04 1.64 1.41 1qj4A1 LEU 38 HG -0.40 -0.08 -0.09 -0.04 1.64 1.04 1qj4A1 LEU 38 HD13 -0.62 0.00 -0.09 -0.04 0.93 0.18 1qj4A1 LEU 38 HD23 -0.21 0.01 -0.05 -0.04 0.89 0.59 1qj4A1 ALA 39 H -0.01 0.54 0.27 -0.55 8.40 8.65 1qj4A1 ALA 39 HA 0.11 0.00 0.33 -0.75 4.34 4.03 1qj4A1 ALA 39 HB3 0.15 -0.01 0.09 -0.04 1.41 1.60 1qj4A1 ALA 40 H 0.12 0.04 0.09 -0.55 8.40 8.10 1qj4A1 ALA 40 HA 0.10 0.42 0.18 -0.75 4.34 4.29 1qj4A1 ALA 40 HB3 0.12 -0.03 -0.34 -0.04 1.41 1.12 1qj4A1 SER 41 H 0.16 0.25 -0.25 -0.55 8.46 8.07 1qj4A1 SER 41 HA 0.15 0.19 0.85 -0.75 4.49 4.92 1qj4A1 SER 41 HB2 0.27 -0.07 -0.07 -0.04 3.95 4.03 1qj4A1 SER 41 HB3 0.03 0.24 0.16 -0.04 3.93 4.32 1qj4A1 GLY 42 H 0.14 0.25 0.05 -0.55 8.43 8.32 1qj4A1 GLY 42 HA2 0.28 0.06 0.31 -0.51 4.01 4.15 1qj4A1 GLY 42 HA3 0.15 -0.19 0.48 -0.51 4.01 3.94 1qj4A1 VAL 43 H 0.11 -0.00 0.22 -0.55 8.24 8.01 1qj4A1 VAL 43 HA 0.05 0.27 0.74 -0.75 4.13 4.43 1qj4A1 VAL 43 HB 0.03 0.04 0.17 -0.04 2.12 2.32 1qj4A1 VAL 43 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1qj4A1 VAL 43 HG23 0.06 -0.02 0.04 -0.04 0.95 0.99 1qj4A1 ASP 44 H 0.09 0.55 -0.11 -0.55 8.40 8.38 1qj4A1 ASP 44 HA 0.06 0.06 0.51 -0.75 4.63 4.50 1qj4A1 ASP 44 HB2 0.10 0.10 0.12 -0.04 2.71 2.99 1qj4A1 ASP 44 HB3 0.10 -0.13 0.13 -0.04 2.70 2.76 1qj4A1 PRO 45 HA 0.03 0.17 0.34 -0.51 4.44 4.47 1qj4A1 PRO 45 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 1qj4A1 PRO 45 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1qj4A1 PRO 45 HG2 0.04 -0.03 0.02 -0.04 2.03 2.02 1qj4A1 PRO 45 HG3 0.03 0.04 0.07 -0.04 2.03 2.14 1qj4A1 PRO 45 HD2 0.05 0.01 0.24 -0.04 3.68 3.94 1qj4A1 PRO 45 HD3 0.04 0.23 0.26 -0.04 3.65 4.14 1qj4A1 ARG 46 H 0.05 -0.04 -0.24 -0.55 8.46 7.68 1qj4A1 ARG 46 HA 0.03 0.10 0.68 -0.75 4.34 4.40 1qj4A1 ARG 46 HB2 0.07 -0.20 0.02 -0.04 1.90 1.76 1qj4A1 ARG 46 HB3 0.05 0.09 -0.01 -0.04 1.80 1.89 1qj4A1 ARG 46 HG2 0.04 0.06 -0.01 -0.04 1.67 1.72 1qj4A1 ARG 46 HG3 0.05 -0.03 -0.04 -0.04 1.67 1.61 1qj4A1 ARG 46 HD2 0.07 0.01 -0.06 -0.04 3.22 3.20 1qj4A1 ARG 46 HD3 0.05 0.05 -0.02 -0.04 3.22 3.25 1qj4A1 GLN 47 H 0.01 0.11 0.16 -0.55 8.47 8.20 1qj4A1 GLN 47 HA 0.01 0.32 0.90 -0.75 4.36 4.84 1qj4A1 GLN 47 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.09 1qj4A1 GLN 47 HB3 -0.05 -0.08 0.11 -0.04 2.02 1.96 1qj4A1 GLN 47 HG2 -0.01 0.05 -0.06 -0.04 2.40 2.34 1qj4A1 GLN 47 HG3 -0.03 -0.00 0.01 -0.04 2.39 2.33 1qj4A1 GLN 47 HE21 -0.02 0.07 0.03 -0.04 6.97 7.01 1qj4A1 GLN 47 HE22 -0.05 -0.12 0.06 -0.04 7.69 7.55 1qj4A1 ILE 48 H -0.01 0.25 0.12 -0.55 8.25 8.06 1qj4A1 ILE 48 HA 0.07 0.08 0.18 -0.75 4.18 3.76 1qj4A1 ILE 48 HB 0.06 0.26 0.05 -0.04 1.89 2.21 1qj4A1 ILE 48 HG12 0.04 -0.09 -0.25 -0.04 1.49 1.15 1qj4A1 ILE 48 HG13 0.12 0.01 -0.13 -0.04 1.21 1.16 1qj4A1 ILE 48 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 1qj4A1 ILE 48 HD13 0.10 0.02 -0.01 -0.04 0.88 0.94 1qj4A1 GLU 49 H -0.21 0.07 -0.31 -0.55 8.60 7.60 1qj4A1 GLU 49 HA -1.48 0.10 0.25 -0.75 4.29 2.40 1qj4A1 GLU 49 HB2 -0.18 0.00 -0.01 -0.04 2.09 1.87 1qj4A1 GLU 49 HB3 -0.22 0.05 0.06 -0.04 1.99 1.84 1qj4A1 GLU 49 HG2 -0.13 0.05 -0.00 -0.04 2.34 2.22 1qj4A1 GLU 49 HG3 -0.55 -0.01 -0.07 -0.04 2.34 1.66 1qj4A1 GLU 50 H -0.04 0.42 -0.49 -0.55 8.60 7.94 1qj4A1 GLU 50 HA 0.04 0.11 0.62 -0.75 4.29 4.31 1qj4A1 GLU 50 HB2 0.04 0.12 0.00 -0.04 2.09 2.21 1qj4A1 GLU 50 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1qj4A1 GLU 50 HG2 0.02 0.03 0.00 -0.04 2.34 2.34 1qj4A1 GLU 50 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.20 1qj4A1 ILE 51 H 0.12 0.65 -0.26 -0.55 8.25 8.21 1qj4A1 ILE 51 HA 0.12 0.06 0.67 -0.75 4.18 4.28 1qj4A1 ILE 51 HB 0.33 0.11 0.07 -0.04 1.89 2.36 1qj4A1 ILE 51 HG12 0.12 0.08 -0.19 -0.04 1.49 1.46 1qj4A1 ILE 51 HG13 0.19 0.01 -0.26 -0.04 1.21 1.11 1qj4A1 ILE 51 HG23 0.08 -0.05 -0.17 -0.04 0.93 0.75 1qj4A1 ILE 51 HD13 0.10 0.02 -0.30 -0.04 0.88 0.66 1qj4A1 GLY 52 H 0.07 0.10 0.11 -0.55 8.43 8.17 1qj4A1 GLY 52 HA2 0.26 0.23 0.64 -0.51 4.01 4.63 1qj4A1 GLY 52 HA3 0.11 0.05 0.19 -0.51 4.01 3.84 1qj4A1 SER 53 H -0.33 0.19 0.03 -0.55 8.46 7.81 1qj4A1 SER 53 HA -0.28 0.17 0.55 -0.75 4.49 4.17 1qj4A1 SER 53 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 1qj4A1 SER 53 HB3 -0.03 0.27 -0.19 -0.04 3.93 3.93 1qj4A1 PHE 54 H -0.04 0.25 0.09 -0.55 8.34 8.09 1qj4A1 PHE 54 HA -0.13 0.09 0.40 -0.75 4.62 4.22 1qj4A1 PHE 54 HB2 0.09 0.03 0.10 -0.04 3.15 3.32 1qj4A1 PHE 54 HB3 0.11 0.09 -0.07 -0.04 3.06 3.14 1qj4A1 PHE 54 HD2 0.28 0.07 -0.10 -0.04 7.28 7.49 1qj4A1 PHE 54 HE2 0.26 -0.04 0.01 -0.04 7.38 7.58 1qj4A1 PHE 54 HZ 0.32 -0.06 0.03 -0.04 7.32 7.58 1qj4A1 ASP 55 H 0.06 0.09 -0.20 -0.55 8.40 7.80 1qj4A1 ASP 55 HA 0.13 0.16 0.45 -0.75 4.63 4.62 1qj4A1 ASP 55 HB2 0.04 -0.06 0.02 -0.04 2.71 2.66 1qj4A1 ASP 55 HB3 0.06 0.10 -0.07 -0.04 2.70 2.75 1qj4A1 GLU 56 H -0.04 0.03 -0.22 -0.55 8.60 7.81 1qj4A1 GLU 56 HA 0.02 0.15 0.46 -0.75 4.29 4.17 1qj4A1 GLU 56 HB2 -0.06 0.00 0.13 -0.04 2.09 2.12 1qj4A1 GLU 56 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 1qj4A1 GLU 56 HG2 0.02 0.11 0.02 -0.04 2.34 2.45 1qj4A1 GLU 56 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.25 1qj4A1 TYR 57 H -0.06 0.46 -0.18 -0.55 8.29 7.96 1qj4A1 TYR 57 HA -0.02 0.02 0.46 -0.75 4.56 4.27 1qj4A1 TYR 57 HB2 -0.23 -0.01 0.04 -0.04 3.06 2.81 1qj4A1 TYR 57 HB3 -0.34 0.09 0.14 -0.04 2.98 2.83 1qj4A1 TYR 57 HD2 -0.50 0.07 0.02 -0.04 7.15 6.69 1qj4A1 TYR 57 HE2 0.00 0.04 -0.09 -0.04 6.85 6.76 1qj4A1 SER 58 H 0.02 0.36 -0.50 -0.55 8.46 7.79 1qj4A1 SER 58 HA -0.21 -0.00 0.47 -0.75 4.49 3.99 1qj4A1 SER 58 HB2 0.06 0.22 0.09 -0.04 3.95 4.29 1qj4A1 SER 58 HB3 0.03 -0.08 0.12 -0.04 3.93 3.96 1qj4A1 GLU 59 H 0.00 0.49 -0.47 -0.55 8.60 8.08 1qj4A1 GLU 59 HA 0.04 0.01 0.26 -0.75 4.29 3.85 1qj4A1 GLU 59 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 1qj4A1 GLU 59 HB3 0.04 0.06 0.13 -0.04 1.99 2.17 1qj4A1 GLU 59 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.28 1qj4A1 GLU 59 HG3 0.04 0.01 -0.01 -0.04 2.34 2.33 1qj4A1 PRO 60 HA 0.04 0.06 0.48 -0.51 4.44 4.51 1qj4A1 PRO 60 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.17 1qj4A1 PRO 60 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 1qj4A1 PRO 60 HG2 0.04 0.07 -0.02 -0.04 2.03 2.07 1qj4A1 PRO 60 HG3 0.04 0.02 0.01 -0.04 2.03 2.06 1qj4A1 PRO 60 HD2 -0.05 0.11 0.00 -0.04 3.68 3.70 1qj4A1 PRO 60 HD3 0.02 0.10 0.08 -0.04 3.65 3.80 1qj4A1 LEU 61 H -0.03 0.26 -0.27 -0.55 8.37 7.78 1qj4A1 LEU 61 HA 0.01 0.05 0.51 -0.75 4.35 4.16 1qj4A1 LEU 61 HB2 -0.07 -0.08 0.02 -0.04 1.64 1.47 1qj4A1 LEU 61 HB3 -0.02 0.15 0.13 -0.04 1.64 1.86 1qj4A1 LEU 61 HG 0.02 0.04 -0.26 -0.04 1.64 1.39 1qj4A1 LEU 61 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1qj4A1 LEU 61 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.67 1qj4A1 LEU 62 H 0.05 0.42 -0.05 -0.55 8.37 8.24 1qj4A1 LEU 62 HA 0.09 0.05 0.45 -0.75 4.35 4.19 1qj4A1 LEU 62 HB2 0.09 0.05 0.09 -0.04 1.64 1.83 1qj4A1 LEU 62 HB3 0.22 0.01 -0.02 -0.04 1.64 1.80 1qj4A1 LEU 62 HG 0.09 0.05 -0.06 -0.04 1.64 1.67 1qj4A1 LEU 62 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 1qj4A1 LEU 62 HD23 0.21 0.00 -0.10 -0.04 0.89 0.96 1qj4A1 THR 63 H 0.05 0.67 -0.09 -0.55 8.28 8.36 1qj4A1 THR 63 HA 0.01 0.03 0.44 -0.75 4.39 4.11 1qj4A1 THR 63 HB 0.05 0.04 0.11 -0.04 4.32 4.49 1qj4A1 THR 63 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1qj4A1 PHE 64 H 0.13 0.49 -0.21 -0.55 8.34 8.19 1qj4A1 PHE 64 HA -0.06 0.00 0.45 -0.75 4.62 4.26 1qj4A1 PHE 64 HB2 -0.05 0.00 0.12 -0.04 3.15 3.19 1qj4A1 PHE 64 HB3 -0.09 0.00 0.11 -0.04 3.06 3.04 1qj4A1 PHE 64 HD2 -0.08 -0.01 -0.14 -0.04 7.28 7.01 1qj4A1 PHE 64 HE2 -0.11 -0.01 -0.11 -0.04 7.38 7.11 1qj4A1 PHE 64 HZ 0.21 0.01 -0.11 -0.04 7.32 7.39 1qj4A1 LEU 65 H -0.08 0.50 -0.17 -0.55 8.37 8.08 1qj4A1 LEU 65 HA -0.28 0.05 0.44 -0.75 4.35 3.81 1qj4A1 LEU 65 HB2 -0.66 0.03 0.10 -0.04 1.64 1.06 1qj4A1 LEU 65 HB3 -0.60 0.00 -0.01 -0.04 1.64 1.00 1qj4A1 LEU 65 HG 0.00 0.08 0.02 -0.04 1.64 1.69 1qj4A1 LEU 65 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 1qj4A1 LEU 65 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1qj4A1 GLU 66 H -0.42 0.52 -0.16 -0.55 8.60 8.00 1qj4A1 GLU 66 HA -0.25 0.01 0.43 -0.75 4.29 3.73 1qj4A1 GLU 66 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 1qj4A1 GLU 66 HB3 -0.07 0.00 0.12 -0.04 1.99 2.00 1qj4A1 GLU 66 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1qj4A1 GLU 66 HG3 -0.02 0.04 -0.21 -0.04 2.34 2.11 1qj4A1 ALA 67 H -0.25 0.32 -0.43 -0.55 8.40 7.49 1qj4A1 ALA 67 HA -0.12 0.00 0.44 -0.75 4.34 3.91 1qj4A1 ALA 67 HB3 -0.22 -0.02 0.08 -0.04 1.41 1.22 1qj4A1 LEU 68 H -0.29 0.36 -0.40 -0.55 8.37 7.49 1qj4A1 LEU 68 HA -0.18 -0.01 0.57 -0.75 4.35 3.98 1qj4A1 LEU 68 HB2 -0.17 0.10 0.14 -0.04 1.64 1.67 1qj4A1 LEU 68 HB3 -0.10 0.06 0.01 -0.04 1.64 1.56 1qj4A1 LEU 68 HG -0.41 0.08 0.04 -0.04 1.64 1.31 1qj4A1 LEU 68 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.72 1qj4A1 LEU 68 HD23 -0.14 -0.04 -0.09 -0.04 0.89 0.59 1qj4A1 PRO 69 HA -0.03 0.08 0.50 -0.51 4.44 4.48 1qj4A1 PRO 69 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 1qj4A1 PRO 69 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 1qj4A1 PRO 69 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 1qj4A1 PRO 69 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 1qj4A1 PRO 69 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1qj4A1 PRO 69 HD3 -0.09 0.25 0.33 -0.04 3.65 4.10 1qj4A1 PRO 70 HA 0.00 0.05 0.41 -0.51 4.44 4.38 1qj4A1 PRO 70 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1qj4A1 PRO 70 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1qj4A1 PRO 70 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1qj4A1 PRO 70 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 1qj4A1 PRO 70 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 1qj4A1 PRO 70 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1qj4A1 GLY 71 H 0.00 0.16 0.13 -0.55 8.43 8.18 1qj4A1 GLY 71 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1qj4A1 GLY 71 HA3 0.00 0.08 0.56 -0.51 4.01 4.15 1qj4A1 GLU 72 H -0.01 0.50 -0.34 -0.55 8.60 8.20 1qj4A1 GLU 72 HA 0.01 0.04 0.70 -0.75 4.29 4.28 1qj4A1 GLU 72 HB2 -0.02 0.13 0.08 -0.04 2.09 2.23 1qj4A1 GLU 72 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 1qj4A1 GLU 72 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 1qj4A1 GLU 72 HG3 -0.00 0.08 -0.11 -0.04 2.34 2.26 1qj4A1 LYS 73 H 0.00 0.13 0.22 -0.55 8.42 8.22 1qj4A1 LYS 73 HA -0.03 0.38 0.96 -0.75 4.32 4.88 1qj4A1 LYS 73 HB2 -0.01 -0.08 0.04 -0.04 1.87 1.78 1qj4A1 LYS 73 HB3 -0.02 -0.07 -0.09 -0.04 1.79 1.57 1qj4A1 LYS 73 HG2 0.00 0.13 -0.14 -0.04 1.46 1.41 1qj4A1 LYS 73 HG3 0.00 0.00 -0.21 -0.04 1.46 1.21 1qj4A1 LYS 73 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 1qj4A1 LYS 73 HD3 0.01 0.00 -0.32 -0.04 1.68 1.32 1qj4A1 LYS 73 HE2 0.02 0.20 0.00 -0.04 2.99 3.17 1qj4A1 LYS 73 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1qj4A1 VAL 74 H -0.06 0.64 0.44 -0.55 8.24 8.71 1qj4A1 VAL 74 HA -0.13 0.21 1.04 -0.75 4.13 4.50 1qj4A1 VAL 74 HB -0.22 -0.01 -0.01 -0.04 2.12 1.84 1qj4A1 VAL 74 HG13 -0.34 -0.01 -0.22 -0.04 0.97 0.36 1qj4A1 VAL 74 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.77 1qj4A1 ILE 75 H -0.23 0.61 0.33 -0.55 8.25 8.42 1qj4A1 ILE 75 HA -0.08 0.26 1.03 -0.75 4.18 4.64 1qj4A1 ILE 75 HB -0.41 -0.08 0.08 -0.04 1.89 1.44 1qj4A1 ILE 75 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.31 1qj4A1 ILE 75 HG13 -0.20 -0.07 -0.21 -0.04 1.21 0.69 1qj4A1 ILE 75 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.74 1qj4A1 ILE 75 HD13 -0.21 0.03 -0.16 -0.04 0.88 0.50 1qj4A1 LEU 76 H -0.07 0.49 0.31 -0.55 8.37 8.55 1qj4A1 LEU 76 HA -0.12 0.16 0.80 -0.75 4.35 4.44 1qj4A1 LEU 76 HB2 -0.12 -0.04 0.15 -0.04 1.64 1.59 1qj4A1 LEU 76 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.42 1qj4A1 LEU 76 HG -0.06 0.10 -0.01 -0.04 1.64 1.63 1qj4A1 LEU 76 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1qj4A1 LEU 76 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.65 1qj4A1 VAL 77 H -0.20 0.66 0.34 -0.55 8.24 8.49 1qj4A1 VAL 77 HA -0.15 0.28 0.95 -0.75 4.13 4.46 1qj4A1 VAL 77 HB -0.47 -0.10 0.09 -0.04 2.12 1.60 1qj4A1 VAL 77 HG13 -0.15 -0.03 -0.18 -0.04 0.97 0.57 1qj4A1 VAL 77 HG23 -0.10 0.04 -0.27 -0.04 0.95 0.58 1qj4A1 GLY 78 H -0.16 0.73 0.30 -0.55 8.43 8.75 1qj4A1 GLY 78 HA2 0.05 0.27 1.05 -0.51 4.01 4.88 1qj4A1 GLY 78 HA3 -0.05 -0.02 0.13 -0.51 4.01 3.56 1qj4A1 GLU 79 H 0.19 0.54 0.26 -0.55 8.60 9.04 1qj4A1 GLU 79 HA 0.10 0.38 1.00 -0.75 4.29 5.02 1qj4A1 GLU 79 HB2 -0.26 0.06 0.10 -0.04 2.09 1.94 1qj4A1 GLU 79 HB3 -0.39 -0.01 0.04 -0.04 1.99 1.59 1qj4A1 GLU 79 HG2 -0.29 0.08 0.06 -0.04 2.34 2.16 1qj4A1 GLU 79 HG3 -0.10 -0.09 0.10 -0.04 2.34 2.21 1qj4A1 SER 80 H 0.01 0.62 0.02 -0.55 8.46 8.56 1qj4A1 SER 80 HA -0.07 0.35 0.63 -0.75 4.49 4.64 1qj4A1 SER 80 HB2 -0.25 0.00 0.09 -0.04 3.95 3.74 1qj4A1 SER 80 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 1qj4A1 CYS 81 H 0.24 0.10 0.34 -0.55 8.50 8.62 1qj4A1 CYS 81 HA 0.36 0.09 0.61 -0.75 4.58 4.89 1qj4A1 CYS 81 HB2 0.39 -0.15 0.22 -0.04 2.97 3.38 1qj4A1 CYS 81 HB3 0.54 0.04 0.20 -0.04 2.97 3.71 1qj4A1 GLY 82 H 0.18 0.70 -0.32 -0.55 8.43 8.45 1qj4A1 GLY 82 HA2 0.17 0.02 0.33 -0.51 4.01 4.03 1qj4A1 GLY 82 HA3 0.10 0.15 0.17 -0.51 4.01 3.92 1qj4A1 GLY 83 H 0.23 0.24 -0.49 -0.55 8.43 7.86 1qj4A1 GLY 83 HA2 0.11 0.06 0.40 -0.51 4.01 4.07 1qj4A1 GLY 83 HA3 0.39 0.43 0.24 -0.51 4.01 4.56 1qj4A1 LEU 84 H 0.11 0.41 -0.24 -0.55 8.37 8.10 1qj4A1 LEU 84 HA -0.19 0.10 0.58 -0.75 4.35 4.08 1qj4A1 LEU 84 HB2 -0.38 0.15 0.15 -0.04 1.64 1.52 1qj4A1 LEU 84 HB3 -0.76 -0.04 -0.01 -0.04 1.64 0.79 1qj4A1 LEU 84 HG -0.04 -0.04 -0.03 -0.04 1.64 1.48 1qj4A1 LEU 84 HD13 -0.25 -0.01 0.05 -0.04 0.93 0.67 1qj4A1 LEU 84 HD23 -0.05 0.02 0.04 -0.04 0.89 0.87 1qj4A1 ASN 85 H 0.19 0.19 -0.13 -0.55 8.53 8.25 1qj4A1 ASN 85 HA 0.15 0.02 0.51 -0.75 4.76 4.68 1qj4A1 ASN 85 HB2 0.03 0.16 0.09 -0.04 2.88 3.12 1qj4A1 ASN 85 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 1qj4A1 ASN 85 HD21 -0.21 -0.03 -0.11 -0.04 7.03 6.65 1qj4A1 ASN 85 HD22 0.03 0.00 -0.02 -0.04 7.74 7.72 1qj4A1 ILE 86 H -0.02 0.46 -0.22 -0.55 8.25 7.93 1qj4A1 ILE 86 HA -0.04 0.02 0.42 -0.75 4.18 3.84 1qj4A1 ILE 86 HB -0.04 0.14 0.10 -0.04 1.89 2.05 1qj4A1 ILE 86 HG12 -0.14 -0.02 -0.09 -0.04 1.49 1.20 1qj4A1 ILE 86 HG13 -0.11 0.05 -0.06 -0.04 1.21 1.05 1qj4A1 ILE 86 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1qj4A1 ILE 86 HD13 -0.48 -0.03 -0.18 -0.04 0.88 0.15 1qj4A1 ALA 87 H -0.28 0.43 -0.20 -0.55 8.40 7.80 1qj4A1 ALA 87 HA -0.67 0.06 0.35 -0.75 4.34 3.33 1qj4A1 ALA 87 HB3 -1.76 0.02 0.07 -0.04 1.41 -0.31 1qj4A1 ILE 88 H -0.18 0.51 -0.16 -0.55 8.25 7.87 1qj4A1 ILE 88 HA 0.18 0.02 0.44 -0.75 4.18 4.06 1qj4A1 ILE 88 HB 0.10 0.10 0.14 -0.04 1.89 2.18 1qj4A1 ILE 88 HG12 0.30 -0.03 -0.03 -0.04 1.49 1.69 1qj4A1 ILE 88 HG13 0.24 0.07 0.03 -0.04 1.21 1.51 1qj4A1 ILE 88 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 1qj4A1 ILE 88 HD13 0.27 -0.04 -0.26 -0.04 0.88 0.81 1qj4A1 ALA 89 H 0.02 0.62 -0.18 -0.55 8.40 8.32 1qj4A1 ALA 89 HA 0.14 0.00 0.41 -0.75 4.34 4.14 1qj4A1 ALA 89 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1qj4A1 ALA 90 H 0.05 0.62 -0.24 -0.55 8.40 8.29 1qj4A1 ALA 90 HA 0.11 0.04 0.26 -0.75 4.34 3.99 1qj4A1 ALA 90 HB3 0.19 0.04 -0.03 -0.04 1.41 1.57 1qj4A1 ASP 91 H 0.08 0.45 -0.35 -0.55 8.40 8.03 1qj4A1 ASP 91 HA 0.09 -0.06 0.70 -0.75 4.63 4.60 1qj4A1 ASP 91 HB2 0.15 0.18 0.16 -0.04 2.71 3.16 1qj4A1 ASP 91 HB3 0.10 0.01 0.14 -0.04 2.70 2.91 1qj4A1 LYS 92 H 0.01 0.35 -0.41 -0.55 8.42 7.81 1qj4A1 LYS 92 HA -0.20 0.17 0.85 -0.75 4.32 4.38 1qj4A1 LYS 92 HB2 -0.16 0.08 0.09 -0.04 1.87 1.84 1qj4A1 LYS 92 HB3 -0.74 -0.02 0.01 -0.04 1.79 1.01 1qj4A1 LYS 92 HG2 -0.02 0.03 -0.18 -0.04 1.46 1.24 1qj4A1 LYS 92 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 1qj4A1 LYS 92 HD2 -0.15 -0.01 0.03 -0.04 1.69 1.52 1qj4A1 LYS 92 HD3 -0.08 0.11 0.02 -0.04 1.68 1.68 1qj4A1 LYS 92 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.88 1qj4A1 LYS 92 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.88 1qj4A1 TYR 93 H 0.05 0.43 0.10 -0.55 8.29 8.32 1qj4A1 TYR 93 HA 0.01 0.17 0.81 -0.75 4.56 4.80 1qj4A1 TYR 93 HB2 0.01 0.05 0.02 -0.04 3.06 3.10 1qj4A1 TYR 93 HB3 0.00 -0.00 0.10 -0.04 2.98 3.03 1qj4A1 TYR 93 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1qj4A1 TYR 93 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.74 1qj4A1 CYS 94 H 0.04 0.22 -0.10 -0.55 8.50 8.12 1qj4A1 CYS 94 HA 0.07 0.02 0.28 -0.75 4.58 4.20 1qj4A1 CYS 94 HB2 0.04 0.00 0.05 -0.04 2.97 3.02 1qj4A1 CYS 94 HB3 0.06 0.00 0.12 -0.04 2.97 3.12 1qj4A1 GLU 95 H 0.06 0.05 -0.29 -0.55 8.60 7.87 1qj4A1 GLU 95 HA 0.03 0.14 0.30 -0.75 4.29 4.01 1qj4A1 GLU 95 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1qj4A1 GLU 95 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1qj4A1 GLU 95 HG2 0.05 0.09 -0.30 -0.04 2.34 2.14 1qj4A1 GLU 95 HG3 0.04 -0.03 -0.05 -0.04 2.34 2.25 1qj4A1 LYS 96 H 0.08 0.41 -0.41 -0.55 8.42 7.95 1qj4A1 LYS 96 HA 0.01 0.18 0.65 -0.75 4.32 4.41 1qj4A1 LYS 96 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 1qj4A1 LYS 96 HB3 -0.03 0.03 0.19 -0.04 1.79 1.93 1qj4A1 LYS 96 HG2 0.03 0.01 -0.10 -0.04 1.46 1.35 1qj4A1 LYS 96 HG3 0.13 -0.15 -0.06 -0.04 1.46 1.35 1qj4A1 LYS 96 HD2 -0.12 -0.09 -0.02 -0.04 1.69 1.42 1qj4A1 LYS 96 HD3 -0.09 0.08 0.05 -0.04 1.68 1.67 1qj4A1 LYS 96 HE2 0.03 -0.09 -0.06 -0.04 2.99 2.82 1qj4A1 LYS 96 HE3 0.17 -0.14 -0.03 -0.04 2.99 2.95 1qj4A1 ILE 97 H 0.03 0.52 -0.29 -0.55 8.25 7.97 1qj4A1 ILE 97 HA -0.02 0.13 0.94 -0.75 4.18 4.48 1qj4A1 ILE 97 HB 0.03 0.12 0.13 -0.04 1.89 2.13 1qj4A1 ILE 97 HG12 0.01 -0.05 -0.14 -0.04 1.49 1.26 1qj4A1 ILE 97 HG13 0.05 0.06 -0.28 -0.04 1.21 0.99 1qj4A1 ILE 97 HG23 -0.01 -0.03 -0.20 -0.04 0.93 0.66 1qj4A1 ILE 97 HD13 0.07 -0.04 -0.26 -0.04 0.88 0.61 1qj4A1 ALA 98 H -0.03 0.49 0.25 -0.55 8.40 8.56 1qj4A1 ALA 98 HA 0.01 0.16 0.53 -0.75 4.34 4.29 1qj4A1 ALA 98 HB3 0.00 -0.03 -0.14 -0.04 1.41 1.20 1qj4A1 ALA 99 H -0.04 0.31 0.17 -0.55 8.40 8.29 1qj4A1 ALA 99 HA -0.11 0.16 0.48 -0.75 4.34 4.11 1qj4A1 ALA 99 HB3 -0.17 0.02 -0.11 -0.04 1.41 1.10 1qj4A1 ALA 100 H -0.04 0.78 0.32 -0.55 8.40 8.91 1qj4A1 ALA 100 HA -0.11 0.18 0.98 -0.75 4.34 4.63 1qj4A1 ALA 100 HB3 -0.10 -0.01 -0.01 -0.04 1.41 1.25 1qj4A1 VAL 101 H -0.16 0.79 0.33 -0.55 8.24 8.65 1qj4A1 VAL 101 HA 0.09 0.26 0.99 -0.75 4.13 4.72 1qj4A1 VAL 101 HB -0.03 -0.07 0.14 -0.04 2.12 2.12 1qj4A1 VAL 101 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.80 1qj4A1 VAL 101 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 1qj4A1 PHE 102 H 0.32 0.82 0.44 -0.55 8.34 9.36 1qj4A1 PHE 102 HA 0.06 0.10 0.78 -0.75 4.62 4.82 1qj4A1 PHE 102 HB2 -0.03 -0.00 0.25 -0.04 3.15 3.32 1qj4A1 PHE 102 HB3 -0.04 -0.03 0.02 -0.04 3.06 2.96 1qj4A1 PHE 102 HD2 0.12 0.11 -0.05 -0.04 7.28 7.41 1qj4A1 PHE 102 HE2 0.11 0.03 -0.03 -0.04 7.38 7.45 1qj4A1 PHE 102 HZ 0.30 0.04 -0.11 -0.04 7.32 7.51 1qj4A1 HIS 103 H 0.18 0.63 0.26 -0.55 8.41 8.94 1qj4A1 HIS 103 HA -0.00 0.17 0.85 -0.75 4.63 4.89 1qj4A1 HIS 103 HB2 0.06 0.06 -0.20 -0.04 3.26 3.14 1qj4A1 HIS 103 HB3 0.09 0.05 -0.06 -0.04 3.20 3.23 1qj4A1 HIS 103 HD2 0.08 0.09 -0.14 -0.04 6.97 6.96 1qj4A1 HIS 103 HE1 -0.28 -0.18 0.06 -0.04 7.75 7.30 1qj4A1 ASN 104 H -0.07 0.72 0.35 -0.55 8.53 8.98 1qj4A1 ASN 104 HA 0.14 0.07 0.46 -0.75 4.76 4.67 1qj4A1 ASN 104 HB2 -0.25 0.07 0.22 -0.04 2.88 2.88 1qj4A1 ASN 104 HB3 -0.03 -0.06 0.39 -0.04 2.79 3.05 1qj4A1 ASN 104 HD21 -0.12 0.04 0.07 -0.04 7.03 6.97 1qj4A1 ASN 104 HD22 -0.29 0.35 0.24 -0.04 7.74 8.00 1qj4A1 SER 105 H 0.05 0.22 -0.16 -0.55 8.46 8.02 1qj4A1 SER 105 HA 0.37 0.08 0.94 -0.75 4.49 5.13 1qj4A1 SER 105 HB2 0.21 0.01 -0.10 -0.04 3.95 4.03 1qj4A1 SER 105 HB3 0.35 -0.05 -0.04 -0.04 3.93 4.15 1qj4A1 VAL 106 H 0.55 0.43 0.19 -0.55 8.24 8.86 1qj4A1 VAL 106 HA 0.38 0.06 0.49 -0.75 4.13 4.31 1qj4A1 VAL 106 HB 0.26 -0.00 -0.07 -0.04 2.12 2.26 1qj4A1 VAL 106 HG13 0.36 0.00 -0.06 -0.04 0.97 1.23 1qj4A1 VAL 106 HG23 0.24 0.03 -0.02 -0.04 0.95 1.16 1qj4A1 LEU 107 H 0.17 0.11 -0.02 -0.55 8.37 8.08 1qj4A1 LEU 107 HA -0.05 0.18 0.69 -0.75 4.35 4.42 1qj4A1 LEU 107 HB2 0.05 0.00 -0.14 -0.04 1.64 1.51 1qj4A1 LEU 107 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 1qj4A1 LEU 107 HG 0.07 0.08 -0.13 -0.04 1.64 1.61 1qj4A1 LEU 107 HD13 -0.66 -0.00 -0.08 -0.04 0.93 0.14 1qj4A1 LEU 107 HD23 -0.19 0.05 -0.09 -0.04 0.89 0.61 1qj4A1 PRO 108 HA 0.10 -0.08 0.43 -0.51 4.44 4.38 1qj4A1 PRO 108 HB2 -0.33 0.10 -0.06 -0.04 2.28 1.95 1qj4A1 PRO 108 HB3 0.15 0.02 0.10 -0.04 2.02 2.26 1qj4A1 PRO 108 HG2 -0.29 0.07 -0.09 -0.04 2.03 1.67 1qj4A1 PRO 108 HG3 0.02 -0.08 -0.12 -0.04 2.03 1.81 1qj4A1 PRO 108 HD2 0.14 0.20 -0.01 -0.04 3.68 3.97 1qj4A1 PRO 108 HD3 0.17 0.08 -0.54 -0.04 3.65 3.32 1qj4A1 ASP 109 H 0.02 0.05 0.11 -0.55 8.40 8.04 1qj4A1 ASP 109 HA -0.88 0.30 0.69 -0.75 4.63 3.99 1qj4A1 ASP 109 HB2 -0.69 -0.03 0.16 -0.04 2.71 2.11 1qj4A1 ASP 109 HB3 -0.42 0.18 -0.13 -0.04 2.70 2.28 1qj4A1 THR 110 H -0.29 0.16 0.12 -0.55 8.28 7.73 1qj4A1 THR 110 HA 0.10 0.29 0.95 -0.75 4.39 4.98 1qj4A1 THR 110 HB 0.12 0.03 0.01 -0.04 4.32 4.44 1qj4A1 THR 110 HG23 0.19 -0.01 -0.45 -0.04 1.22 0.92 1qj4A1 GLU 111 H -0.16 -0.01 0.07 -0.55 8.60 7.96 1qj4A1 GLU 111 HA -0.05 0.20 0.71 -0.75 4.29 4.39 1qj4A1 GLU 111 HB2 -0.17 0.00 0.08 -0.04 2.09 1.96 1qj4A1 GLU 111 HB3 -0.47 -0.02 0.04 -0.04 1.99 1.50 1qj4A1 GLU 111 HG2 -0.80 -0.01 -0.14 -0.04 2.34 1.35 1qj4A1 GLU 111 HG3 -0.23 0.01 0.11 -0.04 2.34 2.18 1qj4A1 HIS 112 H -0.27 0.02 -0.13 -0.55 8.41 7.48 1qj4A1 HIS 112 HA -0.32 0.27 0.96 -0.75 4.63 4.79 1qj4A1 HIS 112 HB2 -0.61 -0.03 -0.06 -0.04 3.26 2.52 1qj4A1 HIS 112 HB3 -0.65 -0.08 0.10 -0.04 3.20 2.52 1qj4A1 HIS 112 HD2 -0.36 0.01 -0.01 -0.04 6.97 6.56 1qj4A1 HIS 112 HE1 -0.20 0.10 -0.04 -0.04 7.75 7.57 1qj4A1 CYS 113 H -0.26 0.09 0.12 -0.55 8.50 7.90 1qj4A1 CYS 113 HA -1.17 0.23 0.34 -0.75 4.58 3.22 1qj4A1 CYS 113 HB2 -0.01 0.23 0.12 -0.04 2.97 3.27 1qj4A1 CYS 113 HB3 -0.06 0.00 0.16 -0.04 2.97 3.03 1qj4A1 PRO 114 HA -0.07 0.06 0.43 -0.51 4.44 4.35 1qj4A1 PRO 114 HB2 -0.17 0.07 0.08 -0.04 2.28 2.22 1qj4A1 PRO 114 HB3 -0.42 -0.05 0.11 -0.04 2.02 1.62 1qj4A1 PRO 114 HG2 -0.42 0.24 -0.09 -0.04 2.03 1.72 1qj4A1 PRO 114 HG3 -0.79 -0.11 0.08 -0.04 2.03 1.17 1qj4A1 PRO 114 HD2 -0.13 0.33 0.17 -0.04 3.68 4.00 1qj4A1 PRO 114 HD3 -0.32 0.09 0.09 -0.04 3.65 3.48 1qj4A1 SER 115 H -0.02 0.23 -0.45 -0.55 8.46 7.67 1qj4A1 SER 115 HA 0.04 0.09 0.55 -0.75 4.49 4.42 1qj4A1 SER 115 HB2 0.03 -0.08 0.07 -0.04 3.95 3.93 1qj4A1 SER 115 HB3 0.03 0.04 -0.11 -0.04 3.93 3.85 1qj4A1 TYR 116 H 0.14 0.68 -0.39 -0.55 8.29 8.17 1qj4A1 TYR 116 HA 0.01 0.02 0.18 -0.75 4.56 4.02 1qj4A1 TYR 116 HB2 -0.01 0.06 0.04 -0.04 3.06 3.11 1qj4A1 TYR 116 HB3 0.03 0.00 0.03 -0.04 2.98 2.99 1qj4A1 TYR 116 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.02 1qj4A1 TYR 116 HE2 -0.21 0.05 -0.06 -0.04 6.85 6.60 1qj4A1 VAL 117 H 0.21 0.20 -0.20 -0.55 8.24 7.90 1qj4A1 VAL 117 HA 0.19 0.14 0.42 -0.75 4.13 4.13 1qj4A1 VAL 117 HB 0.43 -0.00 0.02 -0.04 2.12 2.53 1qj4A1 VAL 117 HG13 0.28 0.09 -0.09 -0.04 0.97 1.21 1qj4A1 VAL 117 HG23 0.21 -0.02 -0.22 -0.04 0.95 0.88 1qj4A1 VAL 118 H 0.08 0.22 -0.26 -0.55 8.24 7.72 1qj4A1 VAL 118 HA 0.00 0.04 0.58 -0.75 4.13 3.99 1qj4A1 VAL 118 HB 0.04 0.13 0.13 -0.04 2.12 2.37 1qj4A1 VAL 118 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 1qj4A1 VAL 118 HG23 0.09 -0.00 0.03 -0.04 0.95 1.02 1qj4A1 ASP 119 H -0.02 0.65 -0.05 -0.55 8.40 8.43 1qj4A1 ASP 119 HA -0.07 0.01 0.41 -0.75 4.63 4.22 1qj4A1 ASP 119 HB2 -0.09 0.16 0.05 -0.04 2.71 2.79 1qj4A1 ASP 119 HB3 -0.07 -0.00 -0.02 -0.04 2.70 2.56 1qj4A1 LYS 120 H -0.22 0.41 -0.27 -0.55 8.42 7.78 1qj4A1 LYS 120 HA -0.38 0.05 0.42 -0.75 4.32 3.66 1qj4A1 LYS 120 HB2 -0.88 0.05 0.07 -0.04 1.87 1.08 1qj4A1 LYS 120 HB3 -0.50 0.06 0.11 -0.04 1.79 1.42 1qj4A1 LYS 120 HG2 -2.81 0.03 -0.06 -0.04 1.46 -1.43 1qj4A1 LYS 120 HG3 -0.65 -0.06 -0.21 -0.04 1.46 0.50 1qj4A1 LYS 120 HD2 -0.59 -0.04 0.03 -0.04 1.69 1.05 1qj4A1 LYS 120 HD3 -1.01 0.02 -0.02 -0.04 1.68 0.63 1qj4A1 LYS 120 HE2 -2.17 0.04 -0.05 -0.04 2.99 0.76 1qj4A1 LYS 120 HE3 -0.68 -0.05 -0.08 -0.04 2.99 2.14 1qj4A1 LEU 121 H -0.26 0.54 -0.12 -0.55 8.37 7.98 1qj4A1 LEU 121 HA -0.90 -0.03 0.44 -0.75 4.35 3.10 1qj4A1 LEU 121 HB2 -1.14 0.00 0.13 -0.04 1.64 0.59 1qj4A1 LEU 121 HB3 -0.29 0.10 0.19 -0.04 1.64 1.60 1qj4A1 LEU 121 HG -0.08 0.08 -0.27 -0.04 1.64 1.32 1qj4A1 LEU 121 HD13 -1.01 -0.02 0.01 -0.04 0.93 -0.12 1qj4A1 LEU 121 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.66 1qj4A1 MET 122 H -0.11 0.47 -0.32 -0.55 8.47 7.96 1qj4A1 MET 122 HA 0.18 0.13 0.29 -0.75 4.52 4.37 1qj4A1 MET 122 HB2 -0.06 0.13 0.08 -0.04 2.15 2.26 1qj4A1 MET 122 HB3 -0.02 -0.03 0.00 -0.04 2.03 1.94 1qj4A1 MET 122 HG2 -0.03 0.16 0.03 -0.04 2.63 2.75 1qj4A1 MET 122 HG3 -0.09 -0.10 -0.02 -0.04 2.56 2.32 1qj4A1 MET 122 HE3 -0.29 -0.00 0.02 -0.04 2.10 1.79 1qj4A1 GLU 123 H -0.14 0.33 -0.32 -0.55 8.60 7.93 1qj4A1 GLU 123 HA -0.07 0.05 0.61 -0.75 4.29 4.13 1qj4A1 VAL 124 H -0.15 0.43 -0.11 -0.55 8.24 7.86 1qj4A1 VAL 124 HA -0.05 0.03 0.45 -0.75 4.13 3.81 1qj4A1 VAL 124 HB -0.15 0.07 0.13 -0.04 2.12 2.13 1qj4A1 VAL 124 HG13 0.05 -0.05 -0.06 -0.04 0.97 0.87 1qj4A1 VAL 124 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.75 1qj4A1 PHE 125 H 0.04 0.56 -0.25 -0.55 8.34 8.14 1qj4A1 PHE 125 HA -0.07 0.12 0.82 -0.75 4.62 4.73 1qj4A1 PHE 125 HB2 -0.16 0.00 -0.02 -0.04 3.15 2.93 1qj4A1 PHE 125 HB3 -0.15 -0.03 0.14 -0.04 3.06 2.99 1qj4A1 PHE 125 HD2 -0.57 -0.01 -0.02 -0.04 7.28 6.64 1qj4A1 PHE 125 HE2 -0.60 -0.02 0.02 -0.04 7.38 6.74 1qj4A1 PHE 125 HZ -0.26 -0.08 0.05 -0.04 7.32 6.99 1qj4A1 PRO 126 HA 0.19 0.18 0.67 -0.51 4.44 4.97 1qj4A1 PRO 126 HB2 -0.01 -0.09 0.00 -0.04 2.28 2.14 1qj4A1 PRO 126 HB3 -0.01 0.16 0.11 -0.04 2.02 2.23 1qj4A1 PRO 126 HG2 -0.10 -0.07 0.02 -0.04 2.03 1.83 1qj4A1 PRO 126 HG3 -0.06 0.07 0.02 -0.04 2.03 2.02 1qj4A1 PRO 126 HD2 -0.22 0.05 0.09 -0.04 3.68 3.56 1qj4A1 PRO 126 HD3 -0.07 0.31 -0.54 -0.04 3.65 3.31 1qj4A1 ASP 127 H -0.45 0.19 -0.13 -0.55 8.40 7.45 1qj4A1 ASP 127 HA 0.10 0.14 0.82 -0.75 4.63 4.94 1qj4A1 ASP 127 HB2 -0.09 0.06 0.01 -0.04 2.71 2.66 1qj4A1 ASP 127 HB3 -0.24 0.04 0.18 -0.04 2.70 2.63 1qj4A1 TRP 128 H 0.48 0.29 0.10 -0.55 7.97 8.29 1qj4A1 TRP 128 HA 0.23 0.16 0.59 -0.75 4.62 4.85 1qj4A1 TRP 128 HB2 0.22 0.09 0.05 -0.04 3.23 3.54 1qj4A1 TRP 128 HB3 0.17 -0.13 0.14 -0.04 3.23 3.36 1qj4A1 TRP 128 HD1 0.04 0.03 -0.62 -0.04 7.22 6.63 1qj4A1 TRP 128 HE1 0.18 0.41 0.02 -0.04 10.20 10.77 1qj4A1 TRP 128 HE3 0.15 -0.10 -0.02 -0.04 7.59 7.58 1qj4A1 TRP 128 HZ2 0.09 0.04 -0.08 -0.04 7.44 7.45 1qj4A1 TRP 128 HZ3 0.13 -0.06 -0.06 -0.04 7.13 7.09 1qj4A1 TRP 128 HH2 0.13 -0.07 -0.06 -0.04 7.19 7.16 1qj4A1 LYS 129 H 0.13 0.10 -0.40 -0.55 8.42 7.69 1qj4A1 LYS 129 HA 0.08 0.09 0.28 -0.75 4.32 4.02 1qj4A1 LYS 129 HB2 0.12 -0.03 -0.16 -0.04 1.87 1.76 1qj4A1 LYS 129 HB3 0.08 -0.04 0.11 -0.04 1.79 1.90 1qj4A1 LYS 129 HG2 0.03 0.05 -0.02 -0.04 1.46 1.49 1qj4A1 LYS 129 HG3 0.04 0.15 -0.15 -0.04 1.46 1.46 1qj4A1 LYS 129 HD2 0.08 -0.06 -0.13 -0.04 1.69 1.54 1qj4A1 LYS 129 HD3 0.06 -0.04 -0.11 -0.04 1.68 1.54 1qj4A1 LYS 129 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1qj4A1 LYS 129 HE3 0.03 0.09 -0.02 -0.04 2.99 3.05 1qj4A1 ASP 130 H 0.11 -0.04 0.25 -0.55 8.40 8.16 1qj4A1 ASP 130 HA 0.06 0.25 0.49 -0.75 4.63 4.68 1qj4A1 ASP 130 HB2 0.02 0.09 0.21 -0.04 2.71 2.98 1qj4A1 ASP 130 HB3 0.05 0.06 0.09 -0.04 2.70 2.86 1qj4A1 THR 131 H 0.15 0.40 -0.20 -0.55 8.28 8.08 1qj4A1 THR 131 HA -0.01 0.11 0.65 -0.75 4.39 4.39 1qj4A1 THR 131 HB 0.17 0.02 0.01 -0.04 4.32 4.48 1qj4A1 THR 131 HG23 -0.32 0.02 -0.20 -0.04 1.22 0.68 1qj4A1 THR 132 H -0.16 0.42 0.35 -0.55 8.28 8.35 1qj4A1 THR 132 HA -0.10 0.21 0.94 -0.75 4.39 4.69 1qj4A1 THR 132 HB 0.00 0.02 0.12 -0.04 4.32 4.43 1qj4A1 THR 132 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.18 1qj4A1 TYR 133 H 0.10 0.25 0.23 -0.55 8.29 8.33 1qj4A1 TYR 133 HA -0.03 0.26 1.10 -0.75 4.56 5.14 1qj4A1 TYR 133 HB2 -0.04 -0.02 0.03 -0.04 3.06 2.99 1qj4A1 TYR 133 HB3 -0.12 0.05 0.10 -0.04 2.98 2.96 1qj4A1 TYR 133 HD2 -0.12 0.08 -0.05 -0.04 7.15 7.02 1qj4A1 TYR 133 HE2 -0.19 -0.01 -0.12 -0.04 6.85 6.50 1qj4A1 PHE 134 H -0.25 0.59 0.34 -0.55 8.34 8.47 1qj4A1 PHE 134 HA 0.05 0.12 0.60 -0.75 4.62 4.64 1qj4A1 PHE 134 HB2 0.05 0.04 0.13 -0.04 3.15 3.33 1qj4A1 PHE 134 HB3 0.03 0.09 -0.14 -0.04 3.06 3.00 1qj4A1 PHE 134 HD2 0.07 0.06 -0.36 -0.04 7.28 7.00 1qj4A1 PHE 134 HE2 0.02 0.01 -0.24 -0.04 7.38 7.13 1qj4A1 PHE 134 HZ -0.00 0.00 -0.09 -0.04 7.32 7.19 1qj4A1 THR 135 H 0.20 0.24 0.23 -0.55 8.28 8.40 1qj4A1 THR 135 HA -0.10 0.33 1.25 -0.75 4.39 5.12 1qj4A1 THR 135 HB -0.05 0.03 0.04 -0.04 4.32 4.30 1qj4A1 THR 135 HG23 -0.05 -0.02 -0.16 -0.04 1.22 0.95 1qj4A1 TYR 136 H -0.21 0.60 0.38 -0.55 8.29 8.51 1qj4A1 TYR 136 HA 0.07 0.14 0.59 -0.75 4.56 4.61 1qj4A1 TYR 136 HB2 0.09 0.05 0.14 -0.04 3.06 3.30 1qj4A1 TYR 136 HB3 0.19 0.02 -0.07 -0.04 2.98 3.08 1qj4A1 TYR 136 HD2 0.11 0.05 -0.31 -0.04 7.15 6.95 1qj4A1 TYR 136 HE2 0.01 0.06 -0.23 -0.04 6.85 6.65 1qj4A1 THR 137 H 0.20 0.20 0.18 -0.55 8.28 8.31 1qj4A1 THR 137 HA -0.02 0.41 1.14 -0.75 4.39 5.17 1qj4A1 THR 137 HB 0.07 -0.01 0.09 -0.04 4.32 4.43 1qj4A1 THR 137 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.94 1qj4A1 LYS 138 H 0.03 0.63 0.23 -0.55 8.42 8.76 1qj4A1 LYS 138 HA 0.12 0.08 0.60 -0.75 4.32 4.37 1qj4A1 LYS 138 HB2 0.36 0.16 -0.23 -0.04 1.87 2.12 1qj4A1 LYS 138 HB3 0.20 -0.03 -0.05 -0.04 1.79 1.87 1qj4A1 LYS 138 HG2 0.19 -0.04 -0.53 -0.04 1.46 1.04 1qj4A1 LYS 138 HG3 0.12 -0.06 -0.20 -0.04 1.46 1.28 1qj4A1 LYS 138 HD2 0.11 -0.11 0.13 -0.04 1.69 1.78 1qj4A1 LYS 138 HD3 0.14 0.23 0.03 -0.04 1.68 2.04 1qj4A1 LYS 138 HE2 0.09 0.25 -0.03 -0.04 2.99 3.26 1qj4A1 LYS 138 HE3 0.08 -0.08 -0.01 -0.04 2.99 2.93 1qj4A1 ASP 139 H 0.07 0.20 0.10 -0.55 8.40 8.22 1qj4A1 ASP 139 HA 0.04 0.06 0.33 -0.75 4.63 4.30 1qj4A1 ASP 139 HB2 0.05 0.12 -0.18 -0.04 2.71 2.66 1qj4A1 ASP 139 HB3 0.04 0.04 0.18 -0.04 2.70 2.92 1qj4A1 GLY 140 H 0.04 0.03 -0.31 -0.55 8.43 7.65 1qj4A1 GLY 140 HA2 0.02 -0.01 0.22 -0.51 4.01 3.72 1qj4A1 GLY 140 HA3 0.02 0.12 0.23 -0.51 4.01 3.86 1qj4A1 LYS 141 H 0.02 0.37 -0.41 -0.55 8.42 7.85 1qj4A1 LYS 141 HA -0.01 0.18 0.95 -0.75 4.32 4.69 1qj4A1 LYS 141 HB2 0.01 0.07 0.00 -0.04 1.87 1.91 1qj4A1 LYS 141 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.67 1qj4A1 LYS 141 HG2 0.02 0.14 -0.21 -0.04 1.46 1.37 1qj4A1 LYS 141 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 1qj4A1 LYS 141 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.59 1qj4A1 LYS 141 HD3 0.00 0.07 0.01 -0.04 1.68 1.72 1qj4A1 LYS 141 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1qj4A1 LYS 141 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1qj4A1 GLU 142 H -0.04 0.18 0.13 -0.55 8.60 8.33 1qj4A1 GLU 142 HA -0.09 0.21 0.82 -0.75 4.29 4.48 1qj4A1 GLU 142 HB2 -0.04 0.00 0.02 -0.04 2.09 2.03 1qj4A1 GLU 142 HB3 -0.06 0.00 0.13 -0.04 1.99 2.02 1qj4A1 GLU 142 HG2 -0.11 -0.03 -0.38 -0.04 2.34 1.78 1qj4A1 GLU 142 HG3 -0.07 0.01 -0.08 -0.04 2.34 2.17 1qj4A1 ILE 143 H -0.36 0.86 0.43 -0.55 8.25 8.63 1qj4A1 ILE 143 HA -0.23 0.01 0.80 -0.75 4.18 4.00 1qj4A1 ILE 143 HB -1.31 0.06 0.03 -0.04 1.89 0.63 1qj4A1 ILE 143 HG12 -0.03 -0.10 -0.15 -0.04 1.49 1.17 1qj4A1 ILE 143 HG13 -0.17 -0.01 -0.47 -0.04 1.21 0.53 1qj4A1 ILE 143 HG23 -0.39 -0.03 -0.20 -0.04 0.93 0.27 1qj4A1 ILE 143 HD13 0.11 0.04 -0.05 -0.04 0.88 0.94 1qj4A1 THR 144 H -0.25 0.03 0.19 -0.55 8.28 7.71 1qj4A1 THR 144 HA -0.27 0.32 1.03 -0.75 4.39 4.72 1qj4A1 THR 144 HB -0.21 -0.17 0.22 -0.04 4.32 4.11 1qj4A1 THR 144 HG23 -0.18 0.03 -0.04 -0.04 1.22 0.99 1qj4A1 GLY 145 H -0.69 0.60 0.31 -0.55 8.43 8.11 1qj4A1 GLY 145 HA2 -0.41 0.15 1.03 -0.51 4.01 4.27 1qj4A1 GLY 145 HA3 -1.33 0.00 0.33 -0.51 4.01 2.50 1qj4A1 LEU 146 H -0.14 0.62 0.39 -0.55 8.37 8.70 1qj4A1 LEU 146 HA -0.15 0.32 0.95 -0.75 4.35 4.71 1qj4A1 LEU 146 HB2 -0.38 0.10 0.03 -0.04 1.64 1.36 1qj4A1 LEU 146 HB3 -0.07 -0.02 -0.20 -0.04 1.64 1.31 1qj4A1 LEU 146 HG 0.01 -0.02 -0.36 -0.04 1.64 1.23 1qj4A1 LEU 146 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1qj4A1 LEU 146 HD23 -0.04 -0.02 -0.20 -0.04 0.89 0.59 1qj4A1 LYS 147 H -0.08 0.68 0.23 -0.55 8.42 8.70 1qj4A1 LYS 147 HA 0.08 0.17 0.73 -0.75 4.32 4.55 1qj4A1 LYS 147 HB2 0.07 -0.03 -0.05 -0.04 1.87 1.82 1qj4A1 LYS 147 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 1qj4A1 LYS 147 HG2 0.02 0.11 -0.18 -0.04 1.46 1.37 1qj4A1 LYS 147 HG3 0.05 0.03 -0.13 -0.04 1.46 1.38 1qj4A1 LYS 147 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1qj4A1 LYS 147 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1qj4A1 LYS 147 HE2 0.03 0.09 -0.07 -0.04 2.99 3.00 1qj4A1 LYS 147 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1qj4A1 LEU 148 H 0.12 0.21 0.00 -0.55 8.37 8.16 1qj4A1 LEU 148 HA 0.18 -0.03 0.39 -0.75 4.35 4.13 1qj4A1 LEU 148 HB2 0.21 0.07 0.04 -0.04 1.64 1.92 1qj4A1 LEU 148 HB3 0.26 -0.01 -0.06 -0.04 1.64 1.78 1qj4A1 LEU 148 HG 0.23 -0.00 -0.02 -0.04 1.64 1.81 1qj4A1 LEU 148 HD13 0.36 0.02 -0.05 -0.04 0.93 1.22 1qj4A1 LEU 148 HD23 0.41 -0.01 -0.06 -0.04 0.89 1.19 1qj4A1 GLY 149 H 0.16 0.07 0.19 -0.55 8.43 8.31 1qj4A1 GLY 149 HA2 0.01 0.24 0.28 -0.51 4.01 4.03 1qj4A1 GLY 149 HA3 0.10 -0.14 0.07 -0.51 4.01 3.53 1qj4A1 PHE 150 H 0.09 0.25 0.17 -0.55 8.34 8.30 1qj4A1 PHE 150 HA 0.12 0.14 0.39 -0.75 4.62 4.51 1qj4A1 PHE 150 HB2 0.06 -0.01 0.15 -0.04 3.15 3.30 1qj4A1 PHE 150 HB3 0.13 0.03 0.04 -0.04 3.06 3.22 1qj4A1 PHE 150 HD2 -0.00 -0.03 -0.06 -0.04 7.28 7.15 1qj4A1 PHE 150 HE2 -0.07 0.07 0.02 -0.04 7.38 7.36 1qj4A1 PHE 150 HZ -0.09 0.18 0.06 -0.04 7.32 7.42 1qj4A1 THR 151 H 0.18 0.10 -0.07 -0.55 8.28 7.94 1qj4A1 THR 151 HA 0.11 0.17 0.60 -0.75 4.39 4.52 1qj4A1 THR 151 HB 0.09 -0.11 0.10 -0.04 4.32 4.35 1qj4A1 THR 151 HG23 0.05 0.03 -0.05 -0.04 1.22 1.22 1qj4A1 LEU 152 H 0.15 0.00 -0.22 -0.55 8.37 7.76 1qj4A1 LEU 152 HA 0.10 0.10 0.39 -0.75 4.35 4.19 1qj4A1 LEU 152 HB2 0.16 0.01 0.08 -0.04 1.64 1.85 1qj4A1 LEU 152 HB3 0.18 0.09 0.09 -0.04 1.64 1.97 1qj4A1 LEU 152 HG 0.03 -0.08 -0.17 -0.04 1.64 1.38 1qj4A1 LEU 152 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1qj4A1 LEU 152 HD23 0.15 0.03 -0.00 -0.04 0.89 1.02 1qj4A1 LEU 153 H 0.23 0.65 -0.20 -0.55 8.37 8.50 1qj4A1 LEU 153 HA 0.30 -0.07 0.37 -0.75 4.35 4.20 1qj4A1 LEU 153 HB2 0.33 0.14 0.10 -0.04 1.64 2.16 1qj4A1 LEU 153 HB3 0.23 -0.05 -0.06 -0.04 1.64 1.73 1qj4A1 LEU 153 HG 0.28 0.16 -0.19 -0.04 1.64 1.84 1qj4A1 LEU 153 HD13 0.09 -0.00 -0.18 -0.04 0.93 0.80 1qj4A1 LEU 153 HD23 0.36 -0.03 -0.07 -0.04 0.89 1.10 1qj4A1 ARG 154 H 0.12 0.51 -0.22 -0.55 8.46 8.32 1qj4A1 ARG 154 HA -0.43 0.02 0.29 -0.75 4.34 3.47 1qj4A1 ARG 154 HB2 -0.63 0.00 0.10 -0.04 1.90 1.33 1qj4A1 ARG 154 HB3 -0.10 0.00 0.17 -0.04 1.80 1.83 1qj4A1 ARG 154 HG2 -0.21 0.00 -0.05 -0.04 1.67 1.37 1qj4A1 ARG 154 HG3 -0.20 0.05 -0.36 -0.04 1.67 1.11 1qj4A1 ARG 154 HD2 -1.30 -0.05 -0.01 -0.04 3.22 1.82 1qj4A1 ARG 154 HD3 -0.33 -0.00 -0.03 -0.04 3.22 2.82 1qj4A1 GLU 155 H 0.02 0.49 -0.13 -0.55 8.60 8.43 1qj4A1 GLU 155 HA -0.02 0.16 0.56 -0.75 4.29 4.24 1qj4A1 GLU 155 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1qj4A1 GLU 155 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1qj4A1 GLU 155 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 1qj4A1 GLU 155 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 1qj4A1 ASN 156 H 0.04 0.49 -0.00 -0.55 8.53 8.51 1qj4A1 ASN 156 HA -0.03 0.24 0.87 -0.75 4.76 5.08 1qj4A1 ASN 156 HB2 -0.07 0.04 0.06 -0.04 2.88 2.87 1qj4A1 ASN 156 HB3 -0.23 -0.02 -0.14 -0.04 2.79 2.35 1qj4A1 ASN 156 HD21 0.17 -0.04 0.02 -0.04 7.03 7.13 1qj4A1 ASN 156 HD22 0.06 0.50 0.11 -0.04 7.74 8.36 1qj4A1 LEU 157 H 0.08 0.36 0.14 -0.55 8.37 8.40 1qj4A1 LEU 157 HA -0.11 0.08 0.87 -0.75 4.35 4.44 1qj4A1 LEU 157 HB2 0.31 0.09 0.15 -0.04 1.64 2.15 1qj4A1 LEU 157 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1qj4A1 LEU 157 HG -0.20 -0.03 -0.03 -0.04 1.64 1.34 1qj4A1 LEU 157 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1qj4A1 LEU 157 HD23 0.22 -0.00 -0.05 -0.04 0.89 1.02 1qj4A1 TYR 158 H 0.25 0.64 0.07 -0.55 8.29 8.70 1qj4A1 TYR 158 HA 0.05 0.01 0.76 -0.75 4.56 4.62 1qj4A1 TYR 158 HB2 0.09 0.23 0.05 -0.04 3.06 3.39 1qj4A1 TYR 158 HB3 0.09 -0.07 0.13 -0.04 2.98 3.09 1qj4A1 TYR 158 HD2 0.16 0.01 -0.07 -0.04 7.15 7.21 1qj4A1 TYR 158 HE2 0.31 0.01 -0.07 -0.04 6.85 7.06 1qj4A1 THR 159 H 0.02 0.04 -0.52 -0.55 8.28 7.28 1qj4A1 THR 159 HA -0.00 0.33 0.24 -0.75 4.39 4.20 1qj4A1 THR 159 HB -0.00 -0.14 0.02 -0.04 4.32 4.15 1qj4A1 THR 159 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 1qj4A1 LEU 160 H 0.01 -0.11 -0.26 -0.55 8.37 7.46 1qj4A1 LEU 160 HA 0.00 0.27 0.79 -0.75 4.35 4.66 1qj4A1 LEU 160 HB2 -0.01 -0.14 -0.11 -0.04 1.64 1.34 1qj4A1 LEU 160 HB3 -0.00 0.01 0.10 -0.04 1.64 1.72 1qj4A1 LEU 160 HG -0.01 -0.06 -0.20 -0.04 1.64 1.33 1qj4A1 LEU 160 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 1qj4A1 LEU 160 HD23 -0.01 0.07 -0.11 -0.04 0.89 0.80 1qj4A1 CYS 161 H 0.07 0.39 -0.23 -0.55 8.50 8.18 1qj4A1 CYS 161 HA 0.07 0.02 0.53 -0.75 4.58 4.44 1qj4A1 CYS 161 HB2 0.25 0.19 0.08 -0.04 2.97 3.44 1qj4A1 CYS 161 HB3 0.22 -0.07 0.05 -0.04 2.97 3.12 1qj4A1 GLY 162 H 0.08 0.05 0.16 -0.55 8.43 8.17 1qj4A1 GLY 162 HA2 0.04 0.25 0.50 -0.51 4.01 4.30 1qj4A1 GLY 162 HA3 0.05 -0.00 0.39 -0.51 4.01 3.94 1qj4A1 PRO 163 HA 0.12 0.11 0.41 -0.51 4.44 4.56 1qj4A1 GLU 164 H 0.04 0.13 -0.23 -0.55 8.60 7.99 1qj4A1 GLU 164 HA -0.03 0.13 0.50 -0.75 4.29 4.14 1qj4A1 GLU 164 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 1qj4A1 GLU 164 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1qj4A1 GLU 164 HG2 0.06 0.02 -0.32 -0.04 2.34 2.06 1qj4A1 GLU 164 HG3 0.04 0.07 -0.05 -0.04 2.34 2.36 1qj4A1 GLU 165 H 0.08 0.19 -0.28 -0.55 8.60 8.04 1qj4A1 GLU 165 HA 0.11 0.12 0.70 -0.75 4.29 4.46 1qj4A1 GLU 165 HB2 0.18 0.00 0.11 -0.04 2.09 2.34 1qj4A1 GLU 165 HB3 0.28 0.00 0.01 -0.04 1.99 2.24 1qj4A1 GLU 165 HG2 0.13 0.00 0.02 -0.04 2.34 2.44 1qj4A1 GLU 165 HG3 0.15 0.00 0.05 -0.04 2.34 2.50 1qj4A1 TYR 166 H 0.15 0.54 -0.06 -0.55 8.29 8.38 1qj4A1 TYR 166 HA -0.44 -0.00 0.45 -0.75 4.56 3.81 1qj4A1 TYR 166 HB2 -0.05 0.08 0.02 -0.04 3.06 3.08 1qj4A1 TYR 166 HB3 -0.08 0.07 0.09 -0.04 2.98 3.02 1qj4A1 TYR 166 HD2 -0.21 -0.01 -0.06 -0.04 7.15 6.83 1qj4A1 TYR 166 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.64 1qj4A1 GLU 167 H -0.11 0.45 -0.33 -0.55 8.60 8.06 1qj4A1 GLU 167 HA -0.49 0.02 0.36 -0.75 4.29 3.43 1qj4A1 GLU 167 HB2 -0.13 0.13 0.14 -0.04 2.09 2.19 1qj4A1 GLU 167 HB3 -0.15 0.08 0.09 -0.04 1.99 1.97 1qj4A1 GLU 167 HG2 -0.14 0.00 -0.03 -0.04 2.34 2.13 1qj4A1 GLU 167 HG3 -0.23 -0.02 -0.13 -0.04 2.34 1.92 1qj4A1 LEU 168 H -0.20 0.34 -0.28 -0.55 8.37 7.68 1qj4A1 LEU 168 HA -0.39 0.04 0.45 -0.75 4.35 3.70 1qj4A1 LEU 168 HB2 -0.12 0.15 0.19 -0.04 1.64 1.82 1qj4A1 LEU 168 HB3 -0.42 -0.07 -0.03 -0.04 1.64 1.08 1qj4A1 LEU 168 HG -0.16 0.14 0.12 -0.04 1.64 1.70 1qj4A1 LEU 168 HD13 -0.16 -0.03 0.02 -0.04 0.93 0.72 1qj4A1 LEU 168 HD23 -0.30 -0.01 0.02 -0.04 0.89 0.56 1qj4A1 ALA 169 H -0.37 0.41 -0.30 -0.55 8.40 7.60 1qj4A1 ALA 169 HA -0.33 -0.03 0.41 -0.75 4.34 3.63 1qj4A1 ALA 169 HB3 -0.48 0.02 0.07 -0.04 1.41 0.98 1qj4A1 LYS 170 H -0.67 0.51 -0.07 -0.55 8.42 7.63 1qj4A1 LYS 170 HA -0.77 -0.00 0.47 -0.75 4.32 3.26 1qj4A1 LYS 170 HB2 -0.69 0.10 0.14 -0.04 1.87 1.38 1qj4A1 LYS 170 HB3 -0.91 -0.03 0.00 -0.04 1.79 0.82 1qj4A1 LYS 170 HG2 -1.61 -0.07 0.03 -0.04 1.46 -0.23 1qj4A1 LYS 170 HG3 -1.49 0.12 0.01 -0.04 1.46 0.06 1qj4A1 LYS 170 HD2 -1.03 -0.01 0.01 -0.04 1.69 0.61 1qj4A1 LYS 170 HD3 -0.69 -0.06 -0.01 -0.04 1.68 0.87 1qj4A1 LYS 170 HE2 -0.86 -0.02 -0.09 -0.04 2.99 1.97 1qj4A1 LYS 170 HE3 -0.54 0.06 -0.01 -0.04 2.99 2.45 1qj4A1 MET 171 H -0.42 0.47 -0.21 -0.55 8.47 7.76 1qj4A1 MET 171 HA -0.20 0.03 0.52 -0.75 4.52 4.12 1qj4A1 MET 171 HB2 -0.37 0.05 0.14 -0.04 2.15 1.93 1qj4A1 MET 171 HB3 -0.26 -0.05 -0.02 -0.04 2.03 1.66 1qj4A1 MET 171 HG2 -0.19 -0.04 0.01 -0.04 2.63 2.38 1qj4A1 MET 171 HG3 -0.27 0.08 0.03 -0.04 2.56 2.36 1qj4A1 MET 171 HE3 -0.13 -0.01 -0.03 -0.04 2.10 1.88 1qj4A1 LEU 172 H -0.52 0.35 -0.10 -0.55 8.37 7.55 1qj4A1 LEU 172 HA -0.31 0.16 0.67 -0.75 4.35 4.12 1qj4A1 LEU 172 HB2 -1.75 0.05 0.02 -0.04 1.64 -0.08 1qj4A1 LEU 172 HB3 -1.13 -0.16 -0.01 -0.04 1.64 0.29 1qj4A1 LEU 172 HG -0.63 0.02 -0.08 -0.04 1.64 0.91 1qj4A1 LEU 172 HD13 -1.08 -0.05 -0.04 -0.04 0.93 -0.28 1qj4A1 LEU 172 HD23 -0.34 0.02 -0.10 -0.04 0.89 0.43 1qj4A1 THR 173 H -0.20 0.49 0.12 -0.55 8.28 8.13 1qj4A1 THR 173 HA 0.13 0.15 0.78 -0.75 4.39 4.69 1qj4A1 THR 173 HB 0.04 -0.03 0.14 -0.04 4.32 4.43 1qj4A1 THR 173 HG23 -0.13 -0.05 0.09 -0.04 1.22 1.09 1qj4A1 ARG 174 H 0.10 0.35 0.36 -0.55 8.46 8.71 1qj4A1 ARG 174 HA 0.03 0.15 0.87 -0.75 4.34 4.64 1qj4A1 ARG 174 HB2 0.09 -0.05 0.12 -0.04 1.90 2.03 1qj4A1 ARG 174 HB3 0.05 -0.02 0.18 -0.04 1.80 1.97 1qj4A1 ARG 174 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.59 1qj4A1 ARG 174 HG3 0.05 0.23 -0.20 -0.04 1.67 1.70 1qj4A1 ARG 174 HD2 0.04 0.10 -0.01 -0.04 3.22 3.31 1qj4A1 ARG 174 HD3 0.09 -0.22 -0.01 -0.04 3.22 3.04 1qj4A1 LYS 175 H 0.03 0.11 0.21 -0.55 8.42 8.22 1qj4A1 LYS 175 HA 0.14 0.18 0.72 -0.75 4.32 4.61 1qj4A1 LYS 175 HB2 0.04 0.00 0.16 -0.04 1.87 2.03 1qj4A1 LYS 175 HB3 0.29 0.00 0.01 -0.04 1.79 2.05 1qj4A1 LYS 175 HG2 0.02 0.00 -0.04 -0.04 1.46 1.40 1qj4A1 LYS 175 HG3 -0.04 0.02 0.10 -0.04 1.46 1.50 1qj4A1 LYS 175 HD2 -0.72 -0.03 -0.04 -0.04 1.69 0.86 1qj4A1 LYS 175 HD3 -0.32 0.03 -0.02 -0.04 1.68 1.33 1qj4A1 LYS 175 HE2 -0.15 0.06 0.03 -0.04 2.99 2.90 1qj4A1 LYS 175 HE3 -0.11 0.00 0.06 -0.04 2.99 2.90 1qj4A1 GLY 176 H 0.11 0.56 0.47 -0.55 8.43 9.02 1qj4A1 GLY 176 HA2 0.01 0.19 0.76 -0.51 4.01 4.46 1qj4A1 GLY 176 HA3 0.01 -0.07 0.36 -0.51 4.01 3.80 1qj4A1 SER 177 H -0.29 0.31 0.22 -0.55 8.46 8.16 1qj4A1 SER 177 HA -0.30 0.13 0.68 -0.75 4.49 4.25 1qj4A1 SER 177 HB2 -0.45 0.13 -0.12 -0.04 3.95 3.47 1qj4A1 SER 177 HB3 -1.58 0.02 -0.06 -0.04 3.93 2.27 1qj4A1 LEU 178 H -0.19 0.24 0.17 -0.55 8.37 8.04 1qj4A1 LEU 178 HA 0.23 0.17 0.79 -0.75 4.35 4.79 1qj4A1 LEU 178 HB2 -0.05 -0.00 0.12 -0.04 1.64 1.66 1qj4A1 LEU 178 HB3 0.12 0.01 0.05 -0.04 1.64 1.78 1qj4A1 LEU 178 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 1qj4A1 LEU 178 HD13 -0.08 0.03 -0.01 -0.04 0.93 0.83 1qj4A1 LEU 178 HD23 0.26 0.01 0.05 -0.04 0.89 1.16 1qj4A1 PHE 179 H -0.45 0.15 -0.07 -0.55 8.34 7.42 1qj4A1 PHE 179 HA -0.00 0.07 0.28 -0.75 4.62 4.21 1qj4A1 PHE 179 HB2 0.32 0.17 -0.07 -0.04 3.15 3.53 1qj4A1 PHE 179 HB3 0.11 -0.06 0.15 -0.04 3.06 3.22 1qj4A1 PHE 179 HD2 -0.14 0.08 -0.36 -0.04 7.28 6.82 1qj4A1 PHE 179 HE2 -0.27 0.21 -0.23 -0.04 7.38 7.05 1qj4A1 PHE 179 HZ -0.03 0.08 -0.18 -0.04 7.32 7.15 1qj4A1 GLN 180 H 0.00 0.10 -0.13 -0.55 8.47 7.89 1qj4A1 GLN 180 HA 0.09 0.14 0.12 -0.75 4.36 3.96 1qj4A1 GLN 180 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 1qj4A1 GLN 180 HB3 -0.04 0.00 0.09 -0.04 2.02 2.03 1qj4A1 GLN 180 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.21 1qj4A1 GLN 180 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 1qj4A1 GLN 180 HE21 -0.06 0.09 -0.08 -0.04 6.97 6.87 1qj4A1 GLN 180 HE22 -0.03 -0.04 -0.11 -0.04 7.69 7.47 1qj4A1 ASN 181 H 0.00 0.06 -0.06 -0.55 8.53 7.99 1qj4A1 ASN 181 HA 0.01 0.13 0.46 -0.75 4.76 4.61 1qj4A1 ASN 181 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 1qj4A1 ASN 181 HB3 -0.03 0.01 0.10 -0.04 2.79 2.83 1qj4A1 ASN 181 HD21 -0.05 0.31 0.05 -0.04 7.03 7.31 1qj4A1 ASN 181 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.67 1qj4A1 ILE 182 H 0.10 0.04 -0.33 -0.55 8.25 7.50 1qj4A1 ILE 182 HA 0.05 0.16 0.58 -0.75 4.18 4.22 1qj4A1 ILE 182 HB 0.20 -0.02 0.18 -0.04 1.89 2.20 1qj4A1 ILE 182 HG12 0.15 -0.20 -0.02 -0.04 1.49 1.37 1qj4A1 ILE 182 HG13 0.21 0.15 0.03 -0.04 1.21 1.57 1qj4A1 ILE 182 HG23 0.06 0.03 0.06 -0.04 0.93 1.04 1qj4A1 ILE 182 HD13 0.05 0.03 -0.09 -0.04 0.88 0.82 1qj4A1 LEU 183 H 0.14 0.60 0.06 -0.55 8.37 8.63 1qj4A1 LEU 183 HA 0.03 0.03 0.45 -0.75 4.35 4.11 1qj4A1 LEU 183 HB2 0.07 0.12 0.09 -0.04 1.64 1.89 1qj4A1 LEU 183 HB3 0.02 -0.09 -0.26 -0.04 1.64 1.27 1qj4A1 LEU 183 HG 0.24 0.02 0.07 -0.04 1.64 1.93 1qj4A1 LEU 183 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 1qj4A1 LEU 183 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1qj4A1 ALA 184 H 0.04 0.39 -0.28 -0.55 8.40 8.00 1qj4A1 ALA 184 HA 0.02 -0.13 0.41 -0.75 4.34 3.88 1qj4A1 ALA 184 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1qj4A1 LYS 185 H 0.03 0.27 -0.50 -0.55 8.42 7.67 1qj4A1 LYS 185 HA 0.03 0.12 0.74 -0.75 4.32 4.46 1qj4A1 LYS 185 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1qj4A1 LYS 185 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 1qj4A1 LYS 185 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1qj4A1 LYS 185 HG3 0.02 0.01 -0.08 -0.04 1.46 1.37 1qj4A1 LYS 185 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1qj4A1 LYS 185 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1qj4A1 LYS 185 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1qj4A1 LYS 185 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1qj4A1 ARG 186 H 0.00 0.28 -0.20 -0.55 8.46 7.99 1qj4A1 ARG 186 HA -0.01 0.03 0.48 -0.75 4.34 4.09 1qj4A1 ARG 186 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.92 1qj4A1 ARG 186 HB3 -0.10 0.05 0.16 -0.04 1.80 1.86 1qj4A1 ARG 186 HG2 -0.11 0.29 -0.02 -0.04 1.67 1.78 1qj4A1 ARG 186 HG3 -0.03 -0.11 0.05 -0.04 1.67 1.54 1qj4A1 ARG 186 HD2 -0.04 -0.18 -0.00 -0.04 3.22 2.95 1qj4A1 ARG 186 HD3 -0.36 0.05 -0.02 -0.04 3.22 2.85 1qj4A1 PRO 187 HA 0.03 0.01 0.55 -0.51 4.44 4.52 1qj4A1 PRO 187 HB2 -0.02 0.04 0.00 -0.04 2.28 2.26 1qj4A1 PRO 187 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 1qj4A1 PRO 187 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 1qj4A1 PRO 187 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1qj4A1 PRO 187 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 1qj4A1 PRO 187 HD3 -0.00 0.20 0.25 -0.04 3.65 4.05 1qj4A1 PHE 188 H 0.17 0.05 0.14 -0.55 8.34 8.14 1qj4A1 PHE 188 HA -0.25 0.03 0.37 -0.75 4.62 4.01 1qj4A1 PHE 188 HB2 -0.06 -0.08 0.04 -0.04 3.15 3.02 1qj4A1 PHE 188 HB3 -0.05 0.20 0.01 -0.04 3.06 3.18 1qj4A1 PHE 188 HD2 -0.08 0.13 -0.10 -0.04 7.28 7.18 1qj4A1 PHE 188 HE2 -0.08 0.12 -0.16 -0.04 7.38 7.23 1qj4A1 PHE 188 HZ -0.05 -0.04 -0.07 -0.04 7.32 7.13 1qj4A1 PHE 189 H -0.25 0.12 0.17 -0.55 8.34 7.82 1qj4A1 PHE 189 HA 0.05 0.05 0.61 -0.75 4.62 4.58 1qj4A1 PHE 189 HB2 0.04 0.20 0.04 -0.04 3.15 3.38 1qj4A1 PHE 189 HB3 0.07 -0.04 -0.01 -0.04 3.06 3.04 1qj4A1 PHE 189 HD2 -0.10 0.09 -0.00 -0.04 7.28 7.23 1qj4A1 PHE 189 HE2 -0.11 -0.03 -0.04 -0.04 7.38 7.16 1qj4A1 PHE 189 HZ -0.14 -0.07 0.00 -0.04 7.32 7.07 1qj4A1 THR 190 H 0.27 0.06 0.17 -0.55 8.28 8.23 1qj4A1 THR 190 HA 0.13 0.23 0.42 -0.75 4.39 4.42 1qj4A1 THR 190 HB 0.08 -0.05 0.10 -0.04 4.32 4.41 1qj4A1 THR 190 HG23 0.09 0.06 0.04 -0.04 1.22 1.36 1qj4A1 LYS 191 H 0.08 0.21 0.17 -0.55 8.42 8.32 1qj4A1 LYS 191 HA 0.09 0.12 0.46 -0.75 4.32 4.23 1qj4A1 LYS 191 HB2 0.04 -0.03 0.07 -0.04 1.87 1.92 1qj4A1 LYS 191 HB3 0.04 0.09 -0.01 -0.04 1.79 1.87 1qj4A1 LYS 191 HG2 0.07 0.02 -0.00 -0.04 1.46 1.50 1qj4A1 LYS 191 HG3 0.06 0.01 0.08 -0.04 1.46 1.57 1qj4A1 LYS 191 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1qj4A1 LYS 191 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 1qj4A1 LYS 191 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 1qj4A1 LYS 191 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1qj4A1 GLU 192 H 0.05 0.03 -0.09 -0.55 8.60 8.05 1qj4A1 GLU 192 HA 0.03 0.17 0.41 -0.75 4.29 4.15 1qj4A1 GLU 192 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.03 1qj4A1 GLU 192 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1qj4A1 GLU 192 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1qj4A1 GLU 192 HG3 0.03 -0.02 0.00 -0.04 2.34 2.30 1qj4A1 GLY 193 H 0.09 -0.09 -0.45 -0.55 8.43 7.44 1qj4A1 GLY 193 HA2 0.06 0.20 0.71 -0.51 4.01 4.47 1qj4A1 GLY 193 HA3 0.09 -0.03 0.32 -0.51 4.01 3.88 1qj4A1 TYR 194 H 0.24 0.01 -0.03 -0.55 8.29 7.95 1qj4A1 TYR 194 HA 0.04 0.05 0.24 -0.75 4.56 4.13 1qj4A1 TYR 194 HB2 -0.00 0.04 0.07 -0.04 3.06 3.13 1qj4A1 TYR 194 HB3 0.08 0.01 0.02 -0.04 2.98 3.05 1qj4A1 TYR 194 HD2 0.03 -0.01 -0.22 -0.04 7.15 6.91 1qj4A1 TYR 194 HE2 0.06 0.01 -0.33 -0.04 6.85 6.55 1qj4A1 GLY 195 H 0.12 0.45 -0.15 -0.55 8.43 8.30 1qj4A1 GLY 195 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 1qj4A1 GLY 195 HA3 0.04 -0.07 0.33 -0.51 4.01 3.80 1qj4A1 SER 196 H 0.01 0.27 -0.68 -0.55 8.46 7.51 1qj4A1 SER 196 HA -0.02 0.03 0.43 -0.75 4.49 4.18 1qj4A1 SER 196 HB2 0.00 -0.11 0.07 -0.04 3.95 3.86 1qj4A1 SER 196 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.89 1qj4A1 ILE 197 H -0.06 0.29 -0.27 -0.55 8.25 7.67 1qj4A1 ILE 197 HA -0.02 0.11 0.43 -0.75 4.18 3.94 1qj4A1 ILE 197 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 1qj4A1 ILE 197 HG12 -0.06 0.26 0.04 -0.04 1.49 1.69 1qj4A1 ILE 197 HG13 -0.02 -0.01 -0.36 -0.04 1.21 0.79 1qj4A1 ILE 197 HG23 0.04 0.04 -0.02 -0.04 0.93 0.94 1qj4A1 ILE 197 HD13 0.15 -0.06 -0.13 -0.04 0.88 0.80 1qj4A1 LYS 198 H -0.07 0.21 0.16 -0.55 8.42 8.16 1qj4A1 LYS 198 HA -0.12 0.09 0.69 -0.75 4.32 4.22 1qj4A1 LYS 198 HB2 -0.33 0.06 0.24 -0.04 1.87 1.79 1qj4A1 LYS 198 HB3 -0.57 -0.07 0.03 -0.04 1.79 1.14 1qj4A1 LYS 198 HG2 -0.03 0.06 0.13 -0.04 1.46 1.58 1qj4A1 LYS 198 HG3 0.02 0.03 0.09 -0.04 1.46 1.57 1qj4A1 LYS 198 HD2 0.04 -0.06 0.05 -0.04 1.69 1.68 1qj4A1 LYS 198 HD3 -0.04 0.05 0.03 -0.04 1.68 1.68 1qj4A1 LYS 198 HE2 0.05 0.05 0.03 -0.04 2.99 3.07 1qj4A1 LYS 198 HE3 0.18 0.01 0.04 -0.04 2.99 3.17 1qj4A1 LYS 199 H -0.10 0.14 0.23 -0.55 8.42 8.14 1qj4A1 LYS 199 HA 0.18 0.29 1.02 -0.75 4.32 5.05 1qj4A1 LYS 199 HB2 -0.10 -0.07 0.15 -0.04 1.87 1.81 1qj4A1 LYS 199 HB3 0.09 -0.03 -0.05 -0.04 1.79 1.76 1qj4A1 LYS 199 HG2 0.22 -0.03 -0.26 -0.04 1.46 1.34 1qj4A1 LYS 199 HG3 -0.08 0.28 -0.36 -0.04 1.46 1.26 1qj4A1 LYS 199 HD2 -0.29 0.01 -0.09 -0.04 1.69 1.28 1qj4A1 LYS 199 HD3 -0.03 -0.09 -0.12 -0.04 1.68 1.40 1qj4A1 LYS 199 HE2 -0.83 -0.12 -0.16 -0.04 2.99 1.84 1qj4A1 LYS 199 HE3 -0.51 -0.08 -0.12 -0.04 2.99 2.24 1qj4A1 ILE 200 H 0.23 0.72 0.42 -0.55 8.25 9.07 1qj4A1 ILE 200 HA 0.17 0.24 0.97 -0.75 4.18 4.81 1qj4A1 ILE 200 HB 0.15 -0.03 0.13 -0.04 1.89 2.10 1qj4A1 ILE 200 HG12 0.24 0.01 -0.13 -0.04 1.49 1.58 1qj4A1 ILE 200 HG13 0.07 0.03 -0.22 -0.04 1.21 1.05 1qj4A1 ILE 200 HG23 0.36 -0.02 -0.22 -0.04 0.93 1.02 1qj4A1 ILE 200 HD13 -0.27 -0.00 -0.24 -0.04 0.88 0.33 1qj4A1 TYR 201 H 0.29 0.72 0.42 -0.55 8.29 9.17 1qj4A1 TYR 201 HA 0.26 0.07 0.95 -0.75 4.56 5.08 1qj4A1 TYR 201 HB2 -0.02 0.06 0.02 -0.04 3.06 3.09 1qj4A1 TYR 201 HB3 0.04 -0.02 0.22 -0.04 2.98 3.18 1qj4A1 TYR 201 HD2 -0.08 -0.01 -0.19 -0.04 7.15 6.83 1qj4A1 TYR 201 HE2 -0.31 -0.02 -0.13 -0.04 6.85 6.35 1qj4A1 VAL 202 H -0.02 0.77 0.43 -0.55 8.24 8.87 1qj4A1 VAL 202 HA 0.31 0.35 1.01 -0.75 4.13 5.05 1qj4A1 VAL 202 HB 0.04 0.00 0.24 -0.04 2.12 2.35 1qj4A1 VAL 202 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1qj4A1 VAL 202 HG23 0.13 0.01 -0.17 -0.04 0.95 0.87 1qj4A1 TRP 203 H 0.24 0.60 0.46 -0.55 7.97 8.72 1qj4A1 TRP 203 HA -0.08 -0.02 0.81 -0.75 4.62 4.58 1qj4A1 TRP 203 HB2 0.13 0.00 0.10 -0.04 3.23 3.42 1qj4A1 TRP 203 HB3 0.08 0.07 -0.30 -0.04 3.23 3.04 1qj4A1 TRP 203 HD1 0.25 0.15 -0.14 -0.04 7.22 7.44 1qj4A1 TRP 203 HE1 0.11 0.03 -0.18 -0.04 10.20 10.12 1qj4A1 TRP 203 HE3 0.15 0.12 -0.23 -0.04 7.59 7.58 1qj4A1 TRP 203 HZ2 0.05 0.04 -0.09 -0.04 7.44 7.40 1qj4A1 TRP 203 HZ3 0.10 -0.01 -0.07 -0.04 7.13 7.11 1qj4A1 TRP 203 HH2 0.06 0.02 -0.04 -0.04 7.19 7.18 1qj4A1 THR 204 H 0.12 0.21 0.23 -0.55 8.28 8.29 1qj4A1 THR 204 HA -0.53 0.29 0.90 -0.75 4.39 4.30 1qj4A1 THR 204 HB -0.16 0.09 0.01 -0.04 4.32 4.21 1qj4A1 THR 204 HG23 -0.05 -0.05 -0.14 -0.04 1.22 0.93 1qj4A1 ASP 205 H -0.55 0.25 0.13 -0.55 8.40 7.69 1qj4A1 ASP 205 HA 0.14 0.13 0.57 -0.75 4.63 4.72 1qj4A1 ASP 205 HB2 0.06 0.02 0.19 -0.04 2.71 2.94 1qj4A1 ASP 205 HB3 -0.46 0.02 0.09 -0.04 2.70 2.31 1qj4A1 GLN 206 H -0.08 0.06 -0.47 -0.55 8.47 7.44 1qj4A1 GLN 206 HA 0.01 0.23 0.70 -0.75 4.36 4.56 1qj4A1 GLN 206 HB2 -0.04 0.13 -0.22 -0.04 2.15 1.98 1qj4A1 GLN 206 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1qj4A1 GLN 206 HG2 -0.07 -0.13 -0.08 -0.04 2.40 2.08 1qj4A1 GLN 206 HG3 -0.04 -0.03 -0.03 -0.04 2.39 2.25 1qj4A1 GLN 206 HE21 -0.00 0.04 -0.08 -0.04 6.97 6.89 1qj4A1 GLN 206 HE22 -0.04 -0.12 -0.25 -0.04 7.69 7.25 1qj4A1 ASP 207 H 0.09 0.29 -0.36 -0.55 8.40 7.87 1qj4A1 ASP 207 HA 0.05 -0.15 0.45 -0.75 4.63 4.23 1qj4A1 ASP 207 HB2 0.16 0.01 0.11 -0.04 2.71 2.94 1qj4A1 ASP 207 HB3 0.24 0.29 0.12 -0.04 2.70 3.31 1qj4A1 GLU 208 H -0.02 0.08 0.25 -0.55 8.60 8.37 1qj4A1 GLU 208 HA 0.02 0.18 0.54 -0.75 4.29 4.27 1qj4A1 GLU 208 HB2 -0.04 0.03 0.27 -0.04 2.09 2.31 1qj4A1 GLU 208 HB3 0.01 0.00 0.23 -0.04 1.99 2.19 1qj4A1 GLU 208 HG2 0.01 0.14 0.05 -0.04 2.34 2.49 1qj4A1 GLU 208 HG3 0.00 0.03 0.11 -0.04 2.34 2.45 1qj4A1 ILE 209 H -0.18 -0.11 -0.22 -0.55 8.25 7.19 1qj4A1 ILE 209 HA -0.99 0.25 0.78 -0.75 4.18 3.46 1qj4A1 ILE 209 HB -0.73 0.04 -0.12 -0.04 1.89 1.04 1qj4A1 ILE 209 HG12 -0.58 -0.02 -0.22 -0.04 1.49 0.63 1qj4A1 ILE 209 HG13 -2.29 0.08 0.03 -0.04 1.21 -1.01 1qj4A1 ILE 209 HG23 -0.85 -0.02 0.03 -0.04 0.93 0.05 1qj4A1 ILE 209 HD13 -0.99 -0.02 -0.07 -0.04 0.88 -0.24 1qj4A1 PHE 210 H -0.01 0.02 0.00 -0.55 8.34 7.80 1qj4A1 PHE 210 HA -0.00 0.14 0.71 -0.75 4.62 4.72 1qj4A1 PHE 210 HB2 0.22 -0.06 0.20 -0.04 3.15 3.48 1qj4A1 PHE 210 HB3 0.36 0.04 0.06 -0.04 3.06 3.48 1qj4A1 PHE 210 HD2 0.04 -0.05 -0.34 -0.04 7.28 6.90 1qj4A1 PHE 210 HE2 0.14 -0.06 -0.08 -0.04 7.38 7.34 1qj4A1 PHE 210 HZ 0.20 -0.12 -0.08 -0.04 7.32 7.29 1qj4A1 LEU 211 H 0.12 0.32 -0.17 -0.55 8.37 8.10 1qj4A1 LEU 211 HA 0.17 0.35 0.20 -0.75 4.35 4.33 1qj4A1 LEU 211 HB2 0.14 -0.14 0.01 -0.04 1.64 1.61 1qj4A1 LEU 211 HB3 0.13 0.01 0.08 -0.04 1.64 1.82 1qj4A1 LEU 211 HG 0.12 0.14 -0.13 -0.04 1.64 1.74 1qj4A1 LEU 211 HD13 0.15 0.02 0.01 -0.04 0.93 1.07 1qj4A1 LEU 211 HD23 0.10 0.05 -0.15 -0.04 0.89 0.85 1qj4A1 PRO 212 HA 0.38 0.03 0.38 -0.51 4.44 4.72 1qj4A1 PRO 212 HB2 0.20 0.02 0.07 -0.04 2.28 2.52 1qj4A1 PRO 212 HB3 0.40 0.02 0.11 -0.04 2.02 2.50 1qj4A1 PRO 212 HG2 0.17 0.07 0.15 -0.04 2.03 2.37 1qj4A1 PRO 212 HG3 0.28 0.10 0.21 -0.04 2.03 2.57 1qj4A1 PRO 212 HD2 0.15 0.08 0.21 -0.04 3.68 4.08 1qj4A1 PRO 212 HD3 0.19 0.32 0.20 -0.04 3.65 4.33 1qj4A1 GLU 213 H 0.13 0.16 -0.20 -0.55 8.60 8.15 1qj4A1 GLU 213 HA 0.08 0.08 0.36 -0.75 4.29 4.06 1qj4A1 GLU 213 HB2 0.07 0.03 0.06 -0.04 2.09 2.21 1qj4A1 GLU 213 HB3 0.08 -0.01 0.03 -0.04 1.99 2.04 1qj4A1 GLU 213 HG2 0.02 0.01 -0.34 -0.04 2.34 1.99 1qj4A1 GLU 213 HG3 0.05 0.00 -0.01 -0.04 2.34 2.34 1qj4A1 PHE 214 H 0.22 0.16 -0.35 -0.55 8.34 7.81 1qj4A1 PHE 214 HA -0.03 0.08 0.42 -0.75 4.62 4.34 1qj4A1 PHE 214 HB2 -0.09 0.01 0.02 -0.04 3.15 3.05 1qj4A1 PHE 214 HB3 -0.01 0.07 0.01 -0.04 3.06 3.08 1qj4A1 PHE 214 HD2 -0.23 0.00 -0.15 -0.04 7.28 6.87 1qj4A1 PHE 214 HE2 -0.30 0.00 -0.08 -0.04 7.38 6.95 1qj4A1 PHE 214 HZ -0.08 -0.07 -0.07 -0.04 7.32 7.07 1qj4A1 GLN 215 H 0.11 0.54 -0.14 -0.55 8.47 8.43 1qj4A1 GLN 215 HA -0.28 0.04 0.37 -0.75 4.36 3.73 1qj4A1 GLN 215 HB2 -0.28 0.03 0.01 -0.04 2.15 1.87 1qj4A1 GLN 215 HB3 -0.32 -0.03 -0.04 -0.04 2.02 1.59 1qj4A1 GLN 215 HG2 0.35 -0.09 -0.14 -0.04 2.40 2.48 1qj4A1 GLN 215 HG3 0.39 0.28 -0.20 -0.04 2.39 2.82 1qj4A1 GLN 215 HE21 0.43 -0.19 0.16 -0.04 6.97 7.32 1qj4A1 GLN 215 HE22 0.50 0.45 0.12 -0.04 7.69 8.72 1qj4A1 LEU 216 H -0.23 0.70 -0.11 -0.55 8.37 8.19 1qj4A1 LEU 216 HA -0.44 0.03 0.41 -0.75 4.35 3.59 1qj4A1 LEU 216 HB2 -0.05 0.13 0.07 -0.04 1.64 1.75 1qj4A1 LEU 216 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.47 1qj4A1 LEU 216 HG -0.39 -0.06 -0.00 -0.04 1.64 1.15 1qj4A1 LEU 216 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 1qj4A1 LEU 216 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1qj4A1 TRP 217 H 0.07 0.41 -0.33 -0.55 7.97 7.57 1qj4A1 TRP 217 HA -0.14 0.02 0.53 -0.75 4.62 4.27 1qj4A1 TRP 217 HB2 -0.09 0.04 0.13 -0.04 3.23 3.28 1qj4A1 TRP 217 HB3 -0.19 0.10 0.20 -0.04 3.23 3.30 1qj4A1 TRP 217 HD1 -0.05 -0.00 -0.01 -0.04 7.22 7.12 1qj4A1 TRP 217 HE1 -0.06 -0.01 -0.04 -0.04 10.20 10.05 1qj4A1 TRP 217 HE3 -0.43 0.14 -0.12 -0.04 7.59 7.13 1qj4A1 TRP 217 HZ2 -0.43 -0.01 -0.07 -0.04 7.44 6.89 1qj4A1 TRP 217 HZ3 -0.16 -0.08 -0.05 -0.04 7.13 6.81 1qj4A1 TRP 217 HH2 -0.73 -0.07 -0.17 -0.04 7.19 6.18 1qj4A1 GLN 218 H -0.19 0.51 -0.17 -0.55 8.47 8.06 1qj4A1 GLN 218 HA -0.61 -0.00 0.40 -0.75 4.36 3.38 1qj4A1 GLN 218 HB2 -0.42 0.13 0.14 -0.04 2.15 1.96 1qj4A1 GLN 218 HB3 -0.28 0.02 -0.00 -0.04 2.02 1.71 1qj4A1 GLN 218 HG2 -0.07 -0.06 0.01 -0.04 2.40 2.24 1qj4A1 GLN 218 HG3 -0.91 0.19 0.00 -0.04 2.39 1.63 1qj4A1 GLN 218 HE21 0.26 0.35 0.07 -0.04 6.97 7.61 1qj4A1 GLN 218 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1qj4A1 ILE 219 H -0.53 0.41 -0.18 -0.55 8.25 7.41 1qj4A1 ILE 219 HA -0.52 0.12 0.35 -0.75 4.18 3.38 1qj4A1 ILE 219 HB -0.44 0.05 0.10 -0.04 1.89 1.56 1qj4A1 ILE 219 HG12 -0.95 -0.01 -0.01 -0.04 1.49 0.48 1qj4A1 ILE 219 HG13 -1.23 0.08 0.01 -0.04 1.21 0.04 1qj4A1 ILE 219 HG23 -0.26 -0.01 -0.13 -0.04 0.93 0.49 1qj4A1 ILE 219 HD13 -0.74 -0.04 -0.13 -0.04 0.88 -0.07 1qj4A1 GLU 220 H -0.32 0.42 -0.25 -0.55 8.60 7.90 1qj4A1 GLU 220 HA -0.19 0.04 0.48 -0.75 4.29 3.86 1qj4A1 GLU 220 HB2 -0.16 -0.01 0.08 -0.04 2.09 1.96 1qj4A1 GLU 220 HB3 -0.28 0.07 0.09 -0.04 1.99 1.83 1qj4A1 GLU 220 HG2 -0.10 0.00 -0.03 -0.04 2.34 2.17 1qj4A1 GLU 220 HG3 -0.16 0.00 -0.18 -0.04 2.34 1.96 1qj4A1 ASN 221 H -0.54 0.41 -0.28 -0.55 8.53 7.58 1qj4A1 ASN 221 HA -0.30 -0.03 0.38 -0.75 4.76 4.05 1qj4A1 ASN 221 HB2 -1.30 -0.01 0.06 -0.04 2.88 1.59 1qj4A1 ASN 221 HB3 -0.70 0.12 0.12 -0.04 2.79 2.28 1qj4A1 ASN 221 HD21 -0.00 -0.18 -0.11 -0.04 7.03 6.70 1qj4A1 ASN 221 HD22 -0.22 0.15 -0.14 -0.04 7.74 7.49 1qj4A1 TYR 222 H -0.20 0.46 -0.47 -0.55 8.29 7.53 1qj4A1 TYR 222 HA -0.14 0.03 0.74 -0.75 4.56 4.44 1qj4A1 TYR 222 HB2 -0.13 -0.12 -0.30 -0.04 3.06 2.47 1qj4A1 TYR 222 HB3 -0.19 0.05 0.04 -0.04 2.98 2.84 1qj4A1 TYR 222 HD2 -0.10 0.02 -0.02 -0.04 7.15 7.01 1qj4A1 TYR 222 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.59 1qj4A1 LYS 223 H -0.19 0.06 0.02 -0.55 8.42 7.76 1qj4A1 LYS 223 HA -0.21 0.24 0.32 -0.75 4.32 3.91 1qj4A1 LYS 223 HB2 -0.14 0.00 0.10 -0.04 1.87 1.79 1qj4A1 LYS 223 HB3 -0.18 0.00 0.14 -0.04 1.79 1.71 1qj4A1 LYS 223 HG2 -0.13 0.26 -0.21 -0.04 1.46 1.33 1qj4A1 LYS 223 HG3 -0.13 -0.03 0.01 -0.04 1.46 1.27 1qj4A1 LYS 223 HD2 -0.09 -0.06 0.00 -0.04 1.69 1.51 1qj4A1 LYS 223 HD3 -0.10 -0.04 -0.01 -0.04 1.68 1.49 1qj4A1 LYS 223 HE2 -0.06 -0.07 -0.01 -0.04 2.99 2.81 1qj4A1 LYS 223 HE3 -0.07 0.11 -0.03 -0.04 2.99 2.96 1qj4A1 PRO 224 HA -0.21 0.09 0.61 -0.51 4.44 4.42 1qj4A1 PRO 224 HB2 -0.03 -0.07 -0.14 -0.04 2.28 2.00 1qj4A1 PRO 224 HB3 0.00 0.00 0.05 -0.04 2.02 2.04 1qj4A1 PRO 224 HG2 -0.22 -0.10 0.05 -0.04 2.03 1.71 1qj4A1 PRO 224 HG3 -0.24 0.07 0.05 -0.04 2.03 1.87 1qj4A1 PRO 224 HD2 -0.20 -0.01 0.18 -0.04 3.68 3.61 1qj4A1 PRO 224 HD3 -0.28 0.37 0.32 -0.04 3.65 4.01 1qj4A1 ASP 225 H -0.08 0.31 0.37 -0.55 8.40 8.46 1qj4A1 ASP 225 HA -0.04 0.10 0.67 -0.75 4.63 4.60 1qj4A1 ASP 225 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 1qj4A1 ASP 225 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 1qj4A1 LYS 226 H 0.03 0.32 0.09 -0.55 8.42 8.31 1qj4A1 LYS 226 HA -0.02 0.14 0.60 -0.75 4.32 4.29 1qj4A1 LYS 226 HB2 0.10 0.14 -0.17 -0.04 1.87 1.90 1qj4A1 LYS 226 HB3 0.15 -0.08 -0.04 -0.04 1.79 1.78 1qj4A1 LYS 226 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 1qj4A1 LYS 226 HG3 -0.28 -0.06 -0.39 -0.04 1.46 0.69 1qj4A1 LYS 226 HD2 -0.19 -0.04 0.09 -0.04 1.69 1.50 1qj4A1 LYS 226 HD3 -0.07 0.06 0.03 -0.04 1.68 1.66 1qj4A1 LYS 226 HE2 -0.17 0.01 -0.04 -0.04 2.99 2.75 1qj4A1 LYS 226 HE3 -1.14 -0.05 -0.10 -0.04 2.99 1.65 1qj4A1 VAL 227 H -0.05 0.26 0.15 -0.55 8.24 8.04 1qj4A1 VAL 227 HA 0.22 0.26 1.03 -0.75 4.13 4.89 1qj4A1 VAL 227 HB 0.07 -0.02 0.08 -0.04 2.12 2.20 1qj4A1 VAL 227 HG13 0.35 -0.01 -0.17 -0.04 0.97 1.10 1qj4A1 VAL 227 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.79 1qj4A1 TYR 228 H 0.40 0.66 0.29 -0.55 8.29 9.09 1qj4A1 TYR 228 HA 0.11 0.18 0.91 -0.75 4.56 5.00 1qj4A1 TYR 228 HB2 0.11 -0.06 0.08 -0.04 3.06 3.14 1qj4A1 TYR 228 HB3 0.05 -0.01 -0.09 -0.04 2.98 2.89 1qj4A1 TYR 228 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.04 1qj4A1 TYR 228 HE2 0.09 0.02 -0.11 -0.04 6.85 6.81 1qj4A1 LYS 229 H 0.11 0.23 0.09 -0.55 8.42 8.30 1qj4A1 LYS 229 HA -0.31 0.23 0.98 -0.75 4.32 4.46 1qj4A1 LYS 229 HB2 0.02 0.01 -0.02 -0.04 1.87 1.85 1qj4A1 LYS 229 HB3 -0.08 -0.00 0.12 -0.04 1.79 1.78 1qj4A1 LYS 229 HG2 -0.46 0.00 -0.20 -0.04 1.46 0.77 1qj4A1 LYS 229 HG3 -1.38 -0.02 -0.03 -0.04 1.46 -0.02 1qj4A1 LYS 229 HD2 -0.08 0.03 -0.06 -0.04 1.69 1.55 1qj4A1 LYS 229 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 1qj4A1 LYS 229 HE2 -0.67 -0.09 -0.02 -0.04 2.99 2.17 1qj4A1 LYS 229 HE3 -0.08 0.04 -0.03 -0.04 2.99 2.88 1qj4A1 VAL 230 H -0.22 0.68 0.32 -0.55 8.24 8.48 1qj4A1 VAL 230 HA -0.07 0.10 0.75 -0.75 4.13 4.15 1qj4A1 VAL 230 HB -0.13 -0.04 -0.04 -0.04 2.12 1.87 1qj4A1 VAL 230 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.67 1qj4A1 VAL 230 HG23 -0.06 0.00 -0.15 -0.04 0.95 0.71 1qj4A1 GLU 231 H -0.08 0.16 0.13 -0.55 8.60 8.27 1qj4A1 GLU 231 HA -0.13 0.02 0.58 -0.75 4.29 4.01 1qj4A1 GLU 231 HB2 -0.05 0.00 0.12 -0.04 2.09 2.12 1qj4A1 GLU 231 HB3 -0.06 0.00 0.02 -0.04 1.99 1.91 1qj4A1 GLU 231 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 1qj4A1 GLU 231 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 1qj4A1 GLY 232 H -0.09 0.06 0.16 -0.55 8.43 8.01 1qj4A1 GLY 232 HA2 -0.05 0.05 0.31 -0.51 4.01 3.80 1qj4A1 GLY 232 HA3 -0.05 0.07 0.53 -0.51 4.01 4.05 1qj4A1 GLY 233 H -0.04 0.12 0.11 -0.55 8.43 8.07 1qj4A1 GLY 233 HA2 -0.04 0.03 0.22 -0.51 4.01 3.71 1qj4A1 GLY 233 HA3 -0.06 0.04 0.28 -0.51 4.01 3.77 1qj4A1 ASP 234 H -0.06 0.11 -0.01 -0.55 8.40 7.89 1qj4A1 ASP 234 HA -0.02 0.32 0.42 -0.75 4.63 4.60 1qj4A1 ASP 234 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 1qj4A1 ASP 234 HB3 -0.02 0.17 -0.24 -0.04 2.70 2.57 1qj4A1 HIS 235 H 0.03 0.22 0.15 -0.55 8.41 8.27 1qj4A1 HIS 235 HA -0.13 0.08 0.54 -0.75 4.63 4.36 1qj4A1 HIS 235 HB2 -0.15 -0.07 0.32 -0.04 3.26 3.32 1qj4A1 HIS 235 HB3 -0.21 0.26 0.33 -0.04 3.20 3.54 1qj4A1 HIS 235 HD2 -0.30 0.01 0.03 -0.04 6.97 6.66 1qj4A1 HIS 235 HE1 -1.47 0.13 0.19 -0.04 7.75 6.55 1qj4A1 LYS 236 H -0.16 0.15 -0.21 -0.55 8.42 7.65 1qj4A1 LYS 236 HA -0.29 0.17 0.73 -0.75 4.32 4.19 1qj4A1 LYS 236 HB2 -0.27 -0.01 0.17 -0.04 1.87 1.71 1qj4A1 LYS 236 HB3 -0.27 -0.05 0.13 -0.04 1.79 1.56 1qj4A1 LYS 236 HG2 -0.56 0.23 -0.03 -0.04 1.46 1.05 1qj4A1 LYS 236 HG3 -1.06 0.02 -0.04 -0.04 1.46 0.33 1qj4A1 LYS 236 HD2 -0.48 -0.03 -0.00 -0.04 1.69 1.14 1qj4A1 LYS 236 HD3 -0.51 0.06 -0.14 -0.04 1.68 1.04 1qj4A1 LYS 236 HE2 -0.40 0.01 -0.07 -0.04 2.99 2.50 1qj4A1 LYS 236 HE3 -0.34 0.01 -0.04 -0.04 2.99 2.59 1qj4A1 LEU 237 H -0.16 0.50 -0.19 -0.55 8.37 7.97 1qj4A1 LEU 237 HA -0.09 -0.04 0.25 -0.75 4.35 3.72 1qj4A1 LEU 237 HB2 -0.50 0.04 -0.02 -0.04 1.64 1.11 1qj4A1 LEU 237 HB3 -0.14 0.02 -0.08 -0.04 1.64 1.40 1qj4A1 LEU 237 HG -0.20 0.22 -0.00 -0.04 1.64 1.62 1qj4A1 LEU 237 HD13 -0.26 -0.00 -0.16 -0.04 0.93 0.46 1qj4A1 LEU 237 HD23 -0.11 -0.03 -0.10 -0.04 0.89 0.61 1qj4A1 GLN 238 H 0.11 0.13 -0.35 -0.55 8.47 7.82 1qj4A1 GLN 238 HA 0.10 0.13 0.41 -0.75 4.36 4.25 1qj4A1 GLN 238 HB2 0.13 -0.01 0.09 -0.04 2.15 2.32 1qj4A1 GLN 238 HB3 0.05 0.02 -0.01 -0.04 2.02 2.04 1qj4A1 GLN 238 HG2 -0.27 0.10 -0.25 -0.04 2.40 1.94 1qj4A1 GLN 238 HG3 -0.70 0.03 -0.14 -0.04 2.39 1.54 1qj4A1 GLN 238 HE21 -0.92 -0.01 -0.03 -0.04 6.97 5.97 1qj4A1 GLN 238 HE22 -2.23 0.02 -0.12 -0.04 7.69 5.31 1qj4A1 LEU 239 H -0.06 0.37 -0.39 -0.55 8.37 7.75 1qj4A1 LEU 239 HA -0.04 0.17 0.82 -0.75 4.35 4.55 1qj4A1 LEU 239 HB2 -0.02 0.06 0.12 -0.04 1.64 1.75 1qj4A1 LEU 239 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 1qj4A1 LEU 239 HG -0.08 -0.06 -0.08 -0.04 1.64 1.37 1qj4A1 LEU 239 HD13 0.20 -0.01 -0.00 -0.04 0.93 1.07 1qj4A1 LEU 239 HD23 0.03 0.04 0.01 -0.04 0.89 0.93 1qj4A1 THR 240 H -0.04 0.32 0.10 -0.55 8.28 8.12 1qj4A1 THR 240 HA -0.01 0.22 0.64 -0.75 4.39 4.48 1qj4A1 THR 240 HB -0.02 0.04 0.00 -0.04 4.32 4.29 1qj4A1 THR 240 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.94 1qj4A1 LYS 241 H -0.03 0.47 -0.08 -0.55 8.42 8.22 1qj4A1 LYS 241 HA -0.03 0.17 0.68 -0.75 4.32 4.39 1qj4A1 LYS 241 HB2 -0.06 -0.01 0.05 -0.04 1.87 1.81 1qj4A1 LYS 241 HB3 -0.04 -0.07 0.11 -0.04 1.79 1.75 1qj4A1 LYS 241 HG2 -0.04 -0.12 -0.59 -0.04 1.46 0.66 1qj4A1 LYS 241 HG3 -0.06 0.08 -0.29 -0.04 1.46 1.15 1qj4A1 LYS 241 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 1qj4A1 LYS 241 HD3 -0.03 0.03 0.12 -0.04 1.68 1.75 1qj4A1 LYS 241 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1qj4A1 LYS 241 HE3 -0.04 0.07 -0.03 -0.04 2.99 2.95 1qj4A1 THR 242 H -0.01 0.25 -0.27 -0.55 8.28 7.70 1qj4A1 THR 242 HA 0.01 0.05 0.17 -0.75 4.39 3.86 1qj4A1 THR 242 HB -0.01 -0.01 -0.03 -0.04 4.32 4.23 1qj4A1 THR 242 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 1qj4A1 LYS 243 H -0.01 0.12 -0.16 -0.55 8.42 7.81 1qj4A1 LYS 243 HA -0.01 0.12 0.42 -0.75 4.32 4.09 1qj4A1 LYS 243 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 1qj4A1 LYS 243 HB3 -0.01 0.00 0.02 -0.04 1.79 1.75 1qj4A1 LYS 243 HG2 -0.01 0.00 -0.33 -0.04 1.46 1.08 1qj4A1 LYS 243 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 1qj4A1 LYS 243 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1qj4A1 LYS 243 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1qj4A1 LYS 243 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1qj4A1 LYS 243 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 1qj4A1 GLU 244 H -0.02 0.08 -0.29 -0.55 8.60 7.82 1qj4A1 GLU 244 HA -0.03 0.09 0.47 -0.75 4.29 4.06 1qj4A1 GLU 244 HB2 -0.04 0.08 0.07 -0.04 2.09 2.17 1qj4A1 GLU 244 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 1qj4A1 GLU 244 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1qj4A1 GLU 244 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 1qj4A1 ILE 245 H -0.03 0.55 -0.16 -0.55 8.25 8.06 1qj4A1 ILE 245 HA -0.06 0.02 0.44 -0.75 4.18 3.83 1qj4A1 ILE 245 HB 0.02 0.13 0.05 -0.04 1.89 2.05 1qj4A1 ILE 245 HG12 -0.01 0.19 -0.13 -0.04 1.49 1.49 1qj4A1 ILE 245 HG13 0.13 -0.15 -0.37 -0.04 1.21 0.78 1qj4A1 ILE 245 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.76 1qj4A1 ILE 245 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1qj4A1 ALA 246 H -0.04 0.56 -0.11 -0.55 8.40 8.26 1qj4A1 ALA 246 HA -0.14 0.01 0.39 -0.75 4.34 3.85 1qj4A1 ALA 246 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1qj4A1 GLU 247 H -0.04 0.48 -0.23 -0.55 8.60 8.26 1qj4A1 GLU 247 HA -0.00 0.07 0.41 -0.75 4.29 4.01 1qj4A1 GLU 247 HB2 -0.03 0.00 0.15 -0.04 2.09 2.16 1qj4A1 GLU 247 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.93 1qj4A1 GLU 247 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1qj4A1 GLU 247 HG3 -0.01 0.14 0.05 -0.04 2.34 2.48 1qj4A1 ILE 248 H -0.12 0.48 -0.15 -0.55 8.25 7.90 1qj4A1 ILE 248 HA -0.31 0.04 0.48 -0.75 4.18 3.64 1qj4A1 ILE 248 HB -0.22 0.08 0.13 -0.04 1.89 1.84 1qj4A1 ILE 248 HG12 -0.64 -0.02 -0.03 -0.04 1.49 0.77 1qj4A1 ILE 248 HG13 -0.19 0.08 0.03 -0.04 1.21 1.09 1qj4A1 ILE 248 HG23 -0.70 -0.02 -0.21 -0.04 0.93 -0.04 1qj4A1 ILE 248 HD13 -0.12 -0.04 -0.14 -0.04 0.88 0.55 1qj4A1 LEU 249 H -0.15 0.61 -0.15 -0.55 8.37 8.14 1qj4A1 LEU 249 HA -0.03 -0.01 0.36 -0.75 4.35 3.91 1qj4A1 LEU 249 HB2 -0.37 0.09 0.08 -0.04 1.64 1.40 1qj4A1 LEU 249 HB3 -0.81 -0.02 -0.04 -0.04 1.64 0.73 1qj4A1 LEU 249 HG -0.19 0.14 -0.02 -0.04 1.64 1.53 1qj4A1 LEU 249 HD13 -0.50 -0.03 -0.15 -0.04 0.93 0.21 1qj4A1 LEU 249 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.62 1qj4A1 GLN 250 H -0.02 0.54 -0.21 -0.55 8.47 8.23 1qj4A1 GLN 250 HA 0.20 0.07 0.50 -0.75 4.36 4.37 1qj4A1 GLN 250 HB2 0.16 -0.01 0.10 -0.04 2.15 2.36 1qj4A1 GLN 250 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1qj4A1 GLN 250 HG2 0.11 -0.06 -0.02 -0.04 2.40 2.38 1qj4A1 GLN 250 HG3 0.11 -0.01 -0.24 -0.04 2.39 2.21 1qj4A1 GLN 250 HE21 0.22 0.56 0.10 -0.04 6.97 7.82 1qj4A1 GLN 250 HE22 0.13 -0.11 0.00 -0.04 7.69 7.66 1qj4A1 GLU 251 H 0.02 0.41 -0.20 -0.55 8.60 8.29 1qj4A1 GLU 251 HA 0.07 0.05 0.48 -0.75 4.29 4.14 1qj4A1 GLU 251 HB2 0.07 -0.00 0.10 -0.04 2.09 2.21 1qj4A1 GLU 251 HB3 0.07 0.05 0.11 -0.04 1.99 2.18 1qj4A1 GLU 251 HG2 0.18 -0.00 -0.17 -0.04 2.34 2.30 1qj4A1 GLU 251 HG3 0.08 0.01 0.02 -0.04 2.34 2.42 1qj4A1 VAL 252 H 0.09 0.50 -0.17 -0.55 8.24 8.11 1qj4A1 VAL 252 HA 0.28 -0.01 0.40 -0.75 4.13 4.05 1qj4A1 VAL 252 HB 0.18 0.09 0.09 -0.04 2.12 2.45 1qj4A1 VAL 252 HG13 0.23 -0.01 -0.19 -0.04 0.97 0.97 1qj4A1 VAL 252 HG23 0.17 0.03 -0.09 -0.04 0.95 1.02 1qj4A1 ALA 253 H 0.18 0.56 -0.19 -0.55 8.40 8.40 1qj4A1 ALA 253 HA 0.04 0.02 0.29 -0.75 4.34 3.94 1qj4A1 ALA 253 HB3 0.14 0.01 -0.06 -0.04 1.41 1.46 1qj4A1 ASP 254 H 0.08 0.37 -0.37 -0.55 8.40 7.94 1qj4A1 ASP 254 HA 0.01 0.08 0.56 -0.75 4.63 4.52 1qj4A1 ASP 254 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 1qj4A1 ASP 254 HB3 0.00 -0.12 0.08 -0.04 2.70 2.62 1qj4A1 THR 255 H 0.00 0.35 -0.41 -0.55 8.28 7.67 1qj4A1 THR 255 HA -0.18 0.08 0.71 -0.75 4.39 4.25 1qj4A1 THR 255 HB -0.31 0.02 0.10 -0.04 4.32 4.09 1qj4A1 THR 255 HG23 -0.75 -0.04 -0.08 -0.04 1.22 0.30 1qj4A1 TYR 256 H 0.05 0.57 0.05 -0.55 8.29 8.41 1qj4A1 TYR 256 HA 0.01 0.13 0.88 -0.75 4.56 4.83 1qj4A1 TYR 256 HB2 0.02 -0.04 -0.03 -0.04 3.06 2.96 1qj4A1 TYR 256 HB3 0.01 0.18 -0.10 -0.04 2.98 3.03 1qj4A1 TYR 256 HD2 0.04 0.06 -0.00 -0.04 7.15 7.21 1qj4A1 TYR 256 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 1qj4A1 ASN 257 H 0.08 0.19 0.04 -0.55 8.53 8.29 1qj4A1 ASN 257 HA 0.04 0.21 0.58 -0.75 4.76 4.83 1qj4A1 ASN 257 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 1qj4A1 ASN 257 HB3 0.02 0.18 -0.20 -0.04 2.79 2.75 1qj4A1 ASN 257 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.88 1qj4A1 ASN 257 HD22 -0.01 0.09 -0.13 -0.04 7.74 7.65