============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 13.807 10.951 -20.216 -99.200 -91.000 TRP6 4 1.020 15.807 11.779 -19.243 -99.200 -91.000 TYR 6 0.840 8.970 13.374 -24.674 -99.200 -91.000 PHE 16 1.000 6.314 36.571 -28.872 -99.200 -91.000 HIS 25 0.900 25.484 46.847 -15.255 -99.200 -91.000 PHE 27 1.000 18.469 48.166 -8.911 -99.200 -91.000 PHE 43 1.000 22.203 30.847 -22.239 -99.200 -91.000 HIS 53 0.900 19.002 37.252 -17.063 -99.200 -91.000 PHE 54 1.000 21.624 29.170 -17.566 -99.200 -91.000 HIS 58 0.900 34.478 40.427 -20.075 -99.200 -91.000 TYR 59 0.840 35.142 35.333 -11.152 -99.200 -91.000 TYR 66 0.840 39.916 43.884 -10.619 -99.200 -91.000 TYR 67 0.840 34.212 49.870 -14.178 -99.200 -91.000 HIS 79 0.900 34.743 31.529 -14.253 -99.200 -91.000 PHE 96 1.000 30.675 33.909 -10.352 -99.200 -91.000 HIS 97 0.900 25.558 27.382 -13.396 -99.200 -91.000 TRP 101 1.040 36.849 31.673 -24.240 -99.200 -91.000 TRP6 101 1.020 36.295 30.608 -26.295 -99.200 -91.000 HIS 107 0.900 15.181 20.738 -15.945 -99.200 -91.000 TRP 112 1.040 18.585 23.401 -14.393 -99.200 -91.000 TRP6 112 1.020 17.833 24.952 -16.051 -99.200 -91.000 TYR 114 0.840 24.057 24.129 -15.250 -99.200 -91.000 TYR 130 0.840 22.388 15.347 -16.448 -99.200 -91.000 TYR 134 0.840 32.866 21.055 -13.783 -99.200 -91.000 TYR 138 0.840 32.939 17.574 -30.675 -99.200 -91.000 HIS 139 0.900 39.739 17.587 -27.128 -99.200 -91.000 TYR 141 0.840 34.211 21.550 -35.913 -99.200 -91.000 TYR 161 0.840 18.913 16.206 -30.823 -99.200 -91.000 PHE 177 1.000 22.632 21.752 -34.952 -99.200 -91.000 PHE 190 1.000 30.074 14.937 -38.369 -99.200 -91.000 HIS 197 0.900 30.709 32.270 -41.302 -99.200 -91.000 PHE 205 1.000 12.620 20.091 -29.218 -99.200 -91.000 TYR 220 0.840 31.357 33.387 -47.028 -99.200 -91.000 PHE 226 1.000 14.397 28.105 -40.548 -99.200 -91.000 TYR 246 0.840 17.131 40.594 -47.527 -99.200 -91.000 PHE 276 1.000 13.116 30.026 -35.449 -99.200 -91.000 HIS 278 0.900 10.262 26.643 -33.821 -99.200 -91.000 TRP 288 1.040 5.464 34.251 -32.869 -99.200 -91.000 TRP6 288 1.020 4.298 36.332 -32.876 -99.200 -91.000 TYR 289 0.840 11.680 34.054 -38.149 -99.200 -91.000 TYR 304 0.840 9.923 42.316 -38.993 -99.200 -91.000 TYR 307 0.840 0.933 32.825 -37.182 -99.200 -91.000 TRP 312 1.040 15.640 25.865 -45.419 -99.200 -91.000 TRP6 312 1.020 15.956 23.506 -45.437 -99.200 -91.000 HIS 320 0.900 6.865 46.289 -37.270 -99.200 -91.000 TRP 332 1.040 24.414 46.031 -28.549 -99.200 -91.000 TRP6 332 1.020 26.768 45.790 -28.680 -99.200 -91.000 TYR 333 0.840 25.200 38.280 -29.747 -99.200 -91.000 PHE 335 1.000 17.750 35.621 -24.781 -99.200 -91.000 PHE 337 1.000 12.575 33.200 -22.398 -99.200 -91.000 HIS 355 0.900 23.546 48.927 -19.709 -99.200 -91.000 TRP 362 1.040 30.185 50.917 -16.552 -99.200 -91.000 TRP6 362 1.020 28.014 50.191 -17.193 -99.200 -91.000 HIS 363 0.900 30.737 46.436 -24.205 -99.200 -91.000 TYR 370 0.840 8.900 43.299 -25.587 -99.200 -91.000 TRP 380 1.040 4.517 51.799 -23.367 -99.200 -91.000 TRP6 380 1.020 4.686 52.186 -21.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4qB1 GLU 76 HA -0.08 -0.08 0.15 -0.75 4.29 3.53 1a4qB1 GLU 76 HB2 -0.22 0.16 -0.03 -0.04 2.09 1.96 1a4qB1 GLU 76 HB3 -0.16 -0.03 0.11 -0.04 1.99 1.87 1a4qB1 GLU 76 HG2 -0.12 -0.04 0.02 -0.04 2.34 2.16 1a4qB1 GLU 76 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.22 1a4qB1 PRO 77 HA -0.08 0.03 0.62 -0.51 4.44 4.50 1a4qB1 PRO 77 HB2 -0.10 0.11 0.04 -0.04 2.28 2.29 1a4qB1 PRO 77 HB3 -0.04 -0.00 0.18 -0.04 2.02 2.11 1a4qB1 PRO 77 HG2 -0.03 0.02 0.12 -0.04 2.03 2.09 1a4qB1 PRO 77 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 1a4qB1 PRO 77 HD2 -0.12 0.06 0.18 -0.04 3.68 3.75 1a4qB1 PRO 77 HD3 -0.07 0.06 0.15 -0.04 3.65 3.74 1a4qB1 GLU 78 H -0.07 0.09 0.11 -0.55 8.60 8.18 1a4qB1 GLU 78 HA -0.39 0.22 0.89 -0.75 4.29 4.25 1a4qB1 GLU 78 HB2 -0.02 -0.08 0.15 -0.04 2.09 2.10 1a4qB1 GLU 78 HB3 -0.08 0.06 -0.00 -0.04 1.99 1.92 1a4qB1 GLU 78 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1a4qB1 GLU 78 HG3 0.09 0.15 -0.10 -0.04 2.34 2.44 1a4qB1 TRP 79 H -0.13 0.10 0.10 -0.55 7.97 7.49 1a4qB1 TRP 79 HA -0.07 0.17 0.63 -0.75 4.62 4.60 1a4qB1 TRP 79 HB2 -0.00 -0.00 0.09 -0.04 3.23 3.27 1a4qB1 TRP 79 HB3 -0.23 -0.12 0.07 -0.04 3.23 2.91 1a4qB1 TRP 79 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 1a4qB1 TRP 79 HE1 -0.00 0.01 -0.02 -0.04 10.20 10.15 1a4qB1 TRP 79 HE3 -0.09 0.27 0.04 -0.04 7.59 7.77 1a4qB1 TRP 79 HZ2 -0.02 0.02 -0.01 -0.04 7.44 7.39 1a4qB1 TRP 79 HZ3 -0.01 -0.15 -0.01 -0.04 7.13 6.92 1a4qB1 TRP 79 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.11 1a4qB1 THR 80 H 0.15 0.43 0.15 -0.55 8.28 8.47 1a4qB1 THR 80 HA 0.09 0.09 0.63 -0.75 4.39 4.44 1a4qB1 THR 80 HB 0.04 -0.12 -0.41 -0.04 4.32 3.79 1a4qB1 THR 80 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.04 1a4qB1 TYR 81 H 0.13 0.29 0.18 -0.55 8.29 8.33 1a4qB1 TYR 81 HA -0.20 0.10 0.80 -0.75 4.56 4.50 1a4qB1 TYR 81 HB2 -0.06 0.01 0.01 -0.04 3.06 2.97 1a4qB1 TYR 81 HB3 -0.14 0.09 0.05 -0.04 2.98 2.94 1a4qB1 TYR 81 HD2 -0.04 0.05 -0.05 -0.04 7.15 7.07 1a4qB1 TYR 81 HE2 0.05 0.05 -0.05 -0.04 6.85 6.86 1a4qB1 PRO 82 HA -0.07 0.03 0.59 -0.51 4.44 4.48 1a4qB1 PRO 82 HB2 -0.09 0.08 -0.12 -0.04 2.28 2.11 1a4qB1 PRO 82 HB3 -0.23 -0.01 0.07 -0.04 2.02 1.82 1a4qB1 PRO 82 HG2 -0.22 -0.04 -0.07 -0.04 2.03 1.66 1a4qB1 PRO 82 HG3 -0.66 0.10 -0.17 -0.04 2.03 1.26 1a4qB1 PRO 82 HD2 -0.43 0.05 0.24 -0.04 3.68 3.50 1a4qB1 PRO 82 HD3 -1.33 0.18 0.11 -0.04 3.65 2.57 1a4qB1 ARG 83 H -0.01 0.14 0.16 -0.55 8.46 8.20 1a4qB1 ARG 83 HA -0.01 0.11 0.70 -0.75 4.34 4.39 1a4qB1 ARG 83 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.79 1a4qB1 ARG 83 HB3 0.00 0.06 0.15 -0.04 1.80 1.97 1a4qB1 ARG 83 HG2 0.01 -0.00 -0.07 -0.04 1.67 1.56 1a4qB1 ARG 83 HG3 0.02 0.09 -0.21 -0.04 1.67 1.53 1a4qB1 ARG 83 HD2 0.01 0.10 -0.12 -0.04 3.22 3.17 1a4qB1 ARG 83 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.12 1a4qB1 LEU 84 H 0.00 0.11 0.15 -0.55 8.37 8.09 1a4qB1 LEU 84 HA 0.02 0.06 0.50 -0.75 4.35 4.18 1a4qB1 LEU 84 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 1a4qB1 LEU 84 HB3 0.02 0.13 0.12 -0.04 1.64 1.87 1a4qB1 LEU 84 HG 0.00 -0.05 0.03 -0.04 1.64 1.58 1a4qB1 LEU 84 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1a4qB1 LEU 84 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.56 1a4qB1 SER 85 H 0.04 0.46 0.38 -0.55 8.46 8.80 1a4qB1 SER 85 HA 0.01 0.08 0.79 -0.75 4.49 4.62 1a4qB1 SER 85 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 1a4qB1 SER 85 HB3 0.03 0.12 0.24 -0.04 3.93 4.28 1a4qB1 CYS 86 H -0.01 0.55 0.21 -0.55 8.50 8.70 1a4qB1 CYS 86 HA -0.00 -0.03 0.49 -0.75 4.58 4.28 1a4qB1 CYS 86 HB2 -0.04 0.06 -0.00 -0.04 2.97 2.94 1a4qB1 CYS 86 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.93 1a4qB1 GLN 87 H 0.00 0.02 0.13 -0.55 8.47 8.07 1a4qB1 GLN 87 HA 0.03 0.07 0.47 -0.75 4.36 4.17 1a4qB1 GLN 87 HB2 0.02 -0.00 0.05 -0.04 2.15 2.17 1a4qB1 GLN 87 HB3 0.01 0.01 0.13 -0.04 2.02 2.14 1a4qB1 GLN 87 HG2 -0.00 -0.01 0.08 -0.04 2.40 2.43 1a4qB1 GLN 87 HG3 0.00 -0.00 0.01 -0.04 2.39 2.36 1a4qB1 GLN 87 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1a4qB1 GLN 87 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 1a4qB1 GLY 88 H 0.06 0.24 0.18 -0.55 8.43 8.37 1a4qB1 GLY 88 HA2 0.03 -0.03 0.16 -0.51 4.01 3.66 1a4qB1 GLY 88 HA3 0.01 0.11 0.56 -0.51 4.01 4.18 1a4qB1 SER 89 H 0.09 0.64 0.29 -0.55 8.46 8.94 1a4qB1 SER 89 HA 0.35 0.15 0.74 -0.75 4.49 4.98 1a4qB1 SER 89 HB2 0.17 0.00 0.15 -0.04 3.95 4.23 1a4qB1 SER 89 HB3 0.12 -0.00 -0.16 -0.04 3.93 3.84 1a4qB1 THR 90 H 0.12 0.30 0.14 -0.55 8.28 8.29 1a4qB1 THR 90 HA 0.40 0.10 0.58 -0.75 4.39 4.72 1a4qB1 THR 90 HB 0.17 0.17 -0.28 -0.04 4.32 4.33 1a4qB1 THR 90 HG23 0.07 0.00 -0.60 -0.04 1.22 0.66 1a4qB1 PHE 91 H 0.22 0.13 0.08 -0.55 8.34 8.21 1a4qB1 PHE 91 HA -0.21 0.26 0.70 -0.75 4.62 4.61 1a4qB1 PHE 91 HB2 -0.12 -0.01 -0.05 -0.04 3.15 2.93 1a4qB1 PHE 91 HB3 0.00 -0.01 -0.16 -0.04 3.06 2.85 1a4qB1 PHE 91 HD2 -0.68 -0.07 -0.43 -0.04 7.28 6.06 1a4qB1 PHE 91 HE2 -1.27 -0.04 -0.26 -0.04 7.38 5.77 1a4qB1 PHE 91 HZ -0.66 -0.01 -0.35 -0.04 7.32 6.25 1a4qB1 GLN 92 H -0.01 0.60 0.28 -0.55 8.47 8.80 1a4qB1 GLN 92 HA 0.16 -0.03 0.55 -0.75 4.36 4.29 1a4qB1 GLN 92 HB2 -0.05 0.03 -0.04 -0.04 2.15 2.05 1a4qB1 GLN 92 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 1a4qB1 GLN 92 HG2 0.02 0.09 -0.48 -0.04 2.40 1.98 1a4qB1 GLN 92 HG3 -0.01 -0.01 -0.07 -0.04 2.39 2.26 1a4qB1 GLN 92 HE21 0.05 0.28 -0.01 -0.04 6.97 7.24 1a4qB1 GLN 92 HE22 0.03 0.07 -0.16 -0.04 7.69 7.59 1a4qB1 LYS 93 H -0.02 0.07 0.16 -0.55 8.42 8.08 1a4qB1 LYS 93 HA -1.48 0.06 0.59 -0.75 4.32 2.74 1a4qB1 LYS 93 HB2 -0.14 0.16 0.10 -0.04 1.87 1.95 1a4qB1 LYS 93 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.78 1a4qB1 LYS 93 HG2 -0.17 -0.00 -0.31 -0.04 1.46 0.94 1a4qB1 LYS 93 HG3 -0.34 -0.01 -0.11 -0.04 1.46 0.96 1a4qB1 LYS 93 HD2 0.16 0.12 -0.29 -0.04 1.69 1.64 1a4qB1 LYS 93 HD3 0.19 -0.04 -0.13 -0.04 1.68 1.66 1a4qB1 LYS 93 HE2 0.04 -0.03 -0.13 -0.04 2.99 2.83 1a4qB1 LYS 93 HE3 0.03 -0.07 -0.13 -0.04 2.99 2.78 1a4qB1 ALA 94 H -0.38 0.60 0.45 -0.55 8.40 8.52 1a4qB1 ALA 94 HA -0.09 0.16 0.84 -0.75 4.34 4.48 1a4qB1 ALA 94 HB3 -0.08 0.00 -0.05 -0.04 1.41 1.24 1a4qB1 LEU 95 H -0.08 0.34 0.29 -0.55 8.37 8.38 1a4qB1 LEU 95 HA -0.00 0.18 0.82 -0.75 4.35 4.60 1a4qB1 LEU 95 HB2 0.01 -0.05 -0.31 -0.04 1.64 1.25 1a4qB1 LEU 95 HB3 0.02 -0.04 -0.22 -0.04 1.64 1.35 1a4qB1 LEU 95 HG 0.01 0.05 -0.12 -0.04 1.64 1.54 1a4qB1 LEU 95 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 1a4qB1 LEU 95 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 1a4qB1 LEU 96 H 0.03 0.29 0.18 -0.55 8.37 8.31 1a4qB1 LEU 96 HA 0.05 0.18 0.94 -0.75 4.35 4.76 1a4qB1 LEU 96 HB2 0.04 -0.01 -0.02 -0.04 1.64 1.61 1a4qB1 LEU 96 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1a4qB1 LEU 96 HG 0.05 -0.09 -0.41 -0.04 1.64 1.14 1a4qB1 LEU 96 HD13 0.07 0.02 -0.19 -0.04 0.93 0.79 1a4qB1 LEU 96 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 1a4qB1 ILE 97 H 0.07 0.83 0.24 -0.55 8.25 8.83 1a4qB1 ILE 97 HA 0.08 0.13 0.74 -0.75 4.18 4.38 1a4qB1 ILE 97 HB 0.13 0.01 0.23 -0.04 1.89 2.22 1a4qB1 ILE 97 HG12 -0.00 -0.00 -0.22 -0.04 1.49 1.22 1a4qB1 ILE 97 HG13 0.03 -0.03 -0.05 -0.04 1.21 1.12 1a4qB1 ILE 97 HG23 0.19 0.01 -0.04 -0.04 0.93 1.05 1a4qB1 ILE 97 HD13 0.05 0.05 -0.13 -0.04 0.88 0.81 1a4qB1 SER 98 H 0.06 0.27 -0.07 -0.55 8.46 8.17 1a4qB1 SER 98 HA 0.11 0.15 0.97 -0.75 4.49 4.97 1a4qB1 SER 98 HB2 0.04 0.01 -0.07 -0.04 3.95 3.89 1a4qB1 SER 98 HB3 -0.04 0.02 0.17 -0.04 3.93 4.05 1a4qB1 PRO 99 HA 0.05 0.05 0.16 -0.51 4.44 4.19 1a4qB1 PRO 99 HB2 -0.44 0.10 -0.01 -0.04 2.28 1.89 1a4qB1 PRO 99 HB3 -0.13 0.01 0.02 -0.04 2.02 1.87 1a4qB1 PRO 99 HG2 -0.01 0.17 0.07 -0.04 2.03 2.23 1a4qB1 PRO 99 HG3 0.02 -0.02 -0.01 -0.04 2.03 1.98 1a4qB1 PRO 99 HD2 0.15 0.16 0.14 -0.04 3.68 4.09 1a4qB1 PRO 99 HD3 0.11 0.33 -0.06 -0.04 3.65 3.99 1a4qB1 HIS 100 H -0.05 0.16 -0.25 -0.55 8.41 7.73 1a4qB1 HIS 100 HA -0.20 0.16 0.32 -0.75 4.63 4.16 1a4qB1 HIS 100 HB2 -0.23 -0.01 -0.09 -0.04 3.26 2.89 1a4qB1 HIS 100 HB3 -0.38 0.03 0.00 -0.04 3.20 2.81 1a4qB1 HIS 100 HD2 0.20 0.03 -0.14 -0.04 6.97 7.02 1a4qB1 HIS 100 HE1 -0.24 0.06 -0.35 -0.04 7.75 7.18 1a4qB1 ARG 101 H -0.26 0.39 -0.47 -0.55 8.46 7.57 1a4qB1 ARG 101 HA -0.24 0.04 0.47 -0.75 4.34 3.85 1a4qB1 ARG 101 HB2 -0.78 0.21 0.07 -0.04 1.90 1.37 1a4qB1 ARG 101 HB3 -0.79 -0.03 0.03 -0.04 1.80 0.97 1a4qB1 ARG 101 HG2 -0.16 -0.07 -0.10 -0.04 1.67 1.30 1a4qB1 ARG 101 HG3 -0.18 0.06 0.06 -0.04 1.67 1.57 1a4qB1 ARG 101 HD2 -0.16 -0.01 0.03 -0.04 3.22 3.04 1a4qB1 ARG 101 HD3 -0.35 -0.03 0.04 -0.04 3.22 2.85 1a4qB1 PHE 102 H -0.24 0.39 -0.39 -0.55 8.34 7.54 1a4qB1 PHE 102 HA -0.05 0.12 0.78 -0.75 4.62 4.72 1a4qB1 PHE 102 HB2 -0.10 0.14 0.07 -0.04 3.15 3.22 1a4qB1 PHE 102 HB3 -0.07 -0.08 0.17 -0.04 3.06 3.04 1a4qB1 PHE 102 HD2 -0.06 0.03 -0.01 -0.04 7.28 7.21 1a4qB1 PHE 102 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1a4qB1 PHE 102 HZ -0.01 0.00 -0.03 -0.04 7.32 7.23 1a4qB1 GLY 103 H -0.11 0.37 -0.25 -0.55 8.43 7.90 1a4qB1 GLY 103 HA2 -0.08 0.37 0.50 -0.51 4.01 4.29 1a4qB1 GLY 103 HA3 -0.19 -0.05 0.20 -0.51 4.01 3.47 1a4qB1 GLU 104 H -0.02 0.04 -0.37 -0.55 8.60 7.70 1a4qB1 GLU 104 HA -0.01 0.08 0.27 -0.75 4.29 3.88 1a4qB1 GLU 104 HB2 0.01 -0.03 -0.04 -0.04 2.09 1.99 1a4qB1 GLU 104 HB3 0.01 -0.12 0.08 -0.04 1.99 1.92 1a4qB1 GLU 104 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1a4qB1 GLU 104 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 1a4qB1 ALA 105 H 0.02 -0.01 0.20 -0.55 8.40 8.07 1a4qB1 ALA 105 HA 0.01 0.16 0.50 -0.75 4.34 4.26 1a4qB1 ALA 105 HB3 0.03 0.01 0.15 -0.04 1.41 1.55 1a4qB1 ARG 106 H 0.01 -0.06 -0.19 -0.55 8.46 7.67 1a4qB1 ARG 106 HA 0.00 0.20 0.65 -0.75 4.34 4.44 1a4qB1 ARG 106 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 1a4qB1 ARG 106 HB3 0.01 -0.07 0.05 -0.04 1.80 1.76 1a4qB1 ARG 106 HG2 0.01 -0.09 -0.06 -0.04 1.67 1.50 1a4qB1 ARG 106 HG3 0.01 0.04 -0.17 -0.04 1.67 1.51 1a4qB1 ARG 106 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1a4qB1 ARG 106 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1a4qB1 GLY 107 H 0.01 0.36 -0.61 -0.55 8.43 7.64 1a4qB1 GLY 107 HA2 0.02 0.08 0.60 -0.51 4.01 4.20 1a4qB1 GLY 107 HA3 0.02 0.00 0.27 -0.51 4.01 3.80 1a4qB1 ASN 108 H 0.00 0.07 0.10 -0.55 8.53 8.16 1a4qB1 ASN 108 HA -0.01 0.24 0.78 -0.75 4.76 5.01 1a4qB1 ASN 108 HB2 -0.02 -0.05 0.08 -0.04 2.88 2.85 1a4qB1 ASN 108 HB3 -0.02 -0.02 0.19 -0.04 2.79 2.89 1a4qB1 ASN 108 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.85 1a4qB1 ASN 108 HD22 -0.01 0.12 0.01 -0.04 7.74 7.82 1a4qB1 SER 109 H -0.00 0.22 0.04 -0.55 8.46 8.17 1a4qB1 SER 109 HA -0.04 0.15 1.04 -0.75 4.49 4.88 1a4qB1 SER 109 HB2 0.04 0.40 0.21 -0.04 3.95 4.56 1a4qB1 SER 109 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.85 1a4qB1 ALA 110 H -0.04 0.02 0.02 -0.55 8.40 7.85 1a4qB1 ALA 110 HA -0.03 0.42 0.69 -0.75 4.34 4.67 1a4qB1 ALA 110 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1a4qB1 PRO 111 HA -0.11 0.06 0.54 -0.51 4.44 4.41 1a4qB1 PRO 111 HB2 -0.61 0.04 -0.23 -0.04 2.28 1.44 1a4qB1 PRO 111 HB3 -0.22 -0.00 -0.08 -0.04 2.02 1.67 1a4qB1 PRO 111 HG2 -0.22 0.00 0.02 -0.04 2.03 1.79 1a4qB1 PRO 111 HG3 -0.25 -0.02 -0.24 -0.04 2.03 1.48 1a4qB1 PRO 111 HD2 -0.07 0.50 -0.29 -0.04 3.68 3.78 1a4qB1 PRO 111 HD3 -0.04 0.01 -0.16 -0.04 3.65 3.42 1a4qB1 LEU 112 H -0.08 0.56 0.30 -0.55 8.37 8.61 1a4qB1 LEU 112 HA 0.03 0.12 0.55 -0.75 4.35 4.31 1a4qB1 LEU 112 HB2 -0.08 0.07 0.02 -0.04 1.64 1.61 1a4qB1 LEU 112 HB3 -0.03 0.00 -0.08 -0.04 1.64 1.49 1a4qB1 LEU 112 HG -0.03 -0.09 -0.32 -0.04 1.64 1.15 1a4qB1 LEU 112 HD13 -0.18 0.00 -0.24 -0.04 0.93 0.47 1a4qB1 LEU 112 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1a4qB1 ILE 113 H 0.12 0.66 0.30 -0.55 8.25 8.78 1a4qB1 ILE 113 HA 0.20 0.02 0.66 -0.75 4.18 4.30 1a4qB1 ILE 113 HB 0.20 -0.05 0.09 -0.04 1.89 2.10 1a4qB1 ILE 113 HG12 0.09 -0.02 -0.17 -0.04 1.49 1.35 1a4qB1 ILE 113 HG13 0.11 -0.00 -0.34 -0.04 1.21 0.94 1a4qB1 ILE 113 HG23 0.22 0.04 -0.02 -0.04 0.93 1.12 1a4qB1 ILE 113 HD13 0.14 -0.02 -0.29 -0.04 0.88 0.66 1a4qB1 ILE 114 H 0.15 0.18 0.33 -0.55 8.25 8.36 1a4qB1 ILE 114 HA 0.08 0.24 0.94 -0.75 4.18 4.69 1a4qB1 ILE 114 HB 0.00 0.02 -0.09 -0.04 1.89 1.78 1a4qB1 ILE 114 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 1a4qB1 ILE 114 HG13 0.11 -0.11 0.07 -0.04 1.21 1.24 1a4qB1 ILE 114 HG23 -0.04 -0.01 -0.47 -0.04 0.93 0.36 1a4qB1 ILE 114 HD13 0.05 0.04 -0.29 -0.04 0.88 0.64 1a4qB1 ARG 115 H 0.06 0.61 0.31 -0.55 8.46 8.89 1a4qB1 ARG 115 HA 0.00 0.02 0.27 -0.75 4.34 3.88 1a4qB1 ARG 115 HB2 0.12 0.10 -0.08 -0.04 1.90 2.00 1a4qB1 ARG 115 HB3 0.03 -0.04 0.09 -0.04 1.80 1.85 1a4qB1 ARG 115 HG2 -0.16 -0.08 0.11 -0.04 1.67 1.50 1a4qB1 ARG 115 HG3 -0.02 0.14 -0.01 -0.04 1.67 1.74 1a4qB1 ARG 115 HD2 -0.26 -0.03 -0.01 -0.04 3.22 2.88 1a4qB1 ARG 115 HD3 0.14 0.08 -0.02 -0.04 3.22 3.38 1a4qB1 GLU 116 H 0.01 0.09 0.14 -0.55 8.60 8.30 1a4qB1 GLU 116 HA 0.20 0.06 0.38 -0.75 4.29 4.17 1a4qB1 GLU 116 HB2 0.17 0.03 0.10 -0.04 2.09 2.34 1a4qB1 GLU 116 HB3 0.26 0.05 0.20 -0.04 1.99 2.46 1a4qB1 GLU 116 HG2 0.22 0.02 0.05 -0.04 2.34 2.59 1a4qB1 GLU 116 HG3 0.03 0.00 0.11 -0.04 2.34 2.44 1a4qB1 PRO 117 HA 0.03 0.29 0.76 -0.51 4.44 5.01 1a4qB1 PRO 117 HB2 0.30 0.01 -0.07 -0.04 2.28 2.48 1a4qB1 PRO 117 HB3 0.14 -0.02 -0.03 -0.04 2.02 2.07 1a4qB1 PRO 117 HG2 0.37 0.03 -0.10 -0.04 2.03 2.29 1a4qB1 PRO 117 HG3 0.22 0.03 -0.11 -0.04 2.03 2.13 1a4qB1 PRO 117 HD2 0.20 -0.00 0.13 -0.04 3.68 3.96 1a4qB1 PRO 117 HD3 0.10 0.01 -0.21 -0.04 3.65 3.52 1a4qB1 PHE 118 H -0.25 0.65 0.29 -0.55 8.34 8.48 1a4qB1 PHE 118 HA -2.26 0.06 0.31 -0.75 4.62 1.98 1a4qB1 PHE 118 HB2 -0.53 -0.10 0.16 -0.04 3.15 2.64 1a4qB1 PHE 118 HB3 -0.47 0.43 -0.04 -0.04 3.06 2.94 1a4qB1 PHE 118 HD2 -0.06 0.17 -0.46 -0.04 7.28 6.89 1a4qB1 PHE 118 HE2 -0.29 -0.01 -0.30 -0.04 7.38 6.73 1a4qB1 PHE 118 HZ -0.47 -0.03 -0.44 -0.04 7.32 6.34 1a4qB1 ILE 119 H -0.18 0.28 0.18 -0.55 8.25 7.99 1a4qB1 ILE 119 HA -0.06 0.33 1.07 -0.75 4.18 4.77 1a4qB1 ILE 119 HB -1.06 -0.01 -0.03 -0.04 1.89 0.74 1a4qB1 ILE 119 HG12 -0.29 0.03 -0.11 -0.04 1.49 1.07 1a4qB1 ILE 119 HG13 -0.13 -0.10 -0.54 -0.04 1.21 0.40 1a4qB1 ILE 119 HG23 -0.56 -0.00 -0.21 -0.04 0.93 0.11 1a4qB1 ILE 119 HD13 -0.23 -0.00 -0.19 -0.04 0.88 0.41 1a4qB1 ALA 120 H 0.28 0.52 0.37 -0.55 8.40 9.02 1a4qB1 ALA 120 HA 0.33 0.14 0.76 -0.75 4.34 4.81 1a4qB1 ALA 120 HB3 0.54 -0.00 0.06 -0.04 1.41 1.97 1a4qB1 CYS 121 H 0.27 0.27 0.30 -0.55 8.50 8.79 1a4qB1 CYS 121 HA 0.35 0.10 1.26 -0.75 4.58 5.53 1a4qB1 CYS 121 HB2 0.18 0.20 0.23 -0.04 2.97 3.53 1a4qB1 CYS 121 HB3 0.14 0.08 0.04 -0.04 2.97 3.19 1a4qB1 GLY 122 H 0.06 0.55 0.32 -0.55 8.43 8.80 1a4qB1 GLY 122 HA2 -0.35 0.16 0.80 -0.51 4.01 4.11 1a4qB1 GLY 122 HA3 -0.88 -0.02 0.37 -0.51 4.01 2.97 1a4qB1 PRO 123 HA -0.02 0.12 0.36 -0.51 4.44 4.39 1a4qB1 PRO 123 HB2 -0.03 0.02 0.07 -0.04 2.28 2.31 1a4qB1 PRO 123 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1a4qB1 PRO 123 HG2 0.02 0.18 0.12 -0.04 2.03 2.30 1a4qB1 PRO 123 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1a4qB1 PRO 123 HD2 -0.21 0.10 0.16 -0.04 3.68 3.70 1a4qB1 PRO 123 HD3 -0.41 -0.02 0.18 -0.04 3.65 3.36 1a4qB1 LYS 124 H -0.07 -0.05 -0.22 -0.55 8.42 7.52 1a4qB1 LYS 124 HA 0.00 0.32 0.89 -0.75 4.32 4.78 1a4qB1 LYS 124 HB2 0.02 -0.03 -0.10 -0.04 1.87 1.72 1a4qB1 LYS 124 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1a4qB1 LYS 124 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1a4qB1 LYS 124 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 1a4qB1 LYS 124 HD2 0.00 0.01 -0.05 -0.04 1.69 1.60 1a4qB1 LYS 124 HD3 -0.00 0.08 -0.30 -0.04 1.68 1.41 1a4qB1 LYS 124 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1a4qB1 LYS 124 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 1a4qB1 GLU 125 H 0.04 0.13 0.02 -0.55 8.60 8.24 1a4qB1 GLU 125 HA 0.06 0.18 0.63 -0.75 4.29 4.40 1a4qB1 GLU 125 HB2 0.05 0.04 0.09 -0.04 2.09 2.24 1a4qB1 GLU 125 HB3 0.06 0.11 -0.20 -0.04 1.99 1.91 1a4qB1 GLU 125 HG2 0.16 -0.09 -0.13 -0.04 2.34 2.24 1a4qB1 GLU 125 HG3 0.26 -0.05 -0.42 -0.04 2.34 2.09 1a4qB1 CYS 126 H 0.07 0.23 0.21 -0.55 8.50 8.47 1a4qB1 CYS 126 HA 0.23 0.17 1.08 -0.75 4.58 5.31 1a4qB1 CYS 126 HB2 0.04 -0.03 0.06 -0.04 2.97 3.00 1a4qB1 CYS 126 HB3 0.03 0.07 -0.08 -0.04 2.97 2.95 1a4qB1 LYS 127 H 0.17 0.69 0.39 -0.55 8.42 9.12 1a4qB1 LYS 127 HA -0.24 0.18 1.10 -0.75 4.32 4.60 1a4qB1 LYS 127 HB2 -0.62 -0.02 0.07 -0.04 1.87 1.27 1a4qB1 LYS 127 HB3 -1.18 0.06 -0.11 -0.04 1.79 0.52 1a4qB1 LYS 127 HG2 -0.44 0.04 -0.19 -0.04 1.46 0.82 1a4qB1 LYS 127 HG3 -0.34 -0.08 -0.30 -0.04 1.46 0.70 1a4qB1 LYS 127 HD2 -2.29 -0.05 -0.15 -0.04 1.69 -0.83 1a4qB1 LYS 127 HD3 -0.93 0.03 -0.17 -0.04 1.68 0.57 1a4qB1 LYS 127 HE2 -0.38 0.03 -0.17 -0.04 2.99 2.43 1a4qB1 LYS 127 HE3 -0.40 -0.03 -0.16 -0.04 2.99 2.35 1a4qB1 HIS 128 H -0.23 0.73 0.22 -0.55 8.41 8.59 1a4qB1 HIS 128 HA -0.24 0.18 0.91 -0.75 4.63 4.71 1a4qB1 HIS 128 HB2 -0.14 -0.11 -0.02 -0.04 3.26 2.94 1a4qB1 HIS 128 HB3 -0.19 -0.00 0.08 -0.04 3.20 3.04 1a4qB1 HIS 128 HD2 -0.15 0.26 -0.02 -0.04 6.97 7.02 1a4qB1 HIS 128 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1a4qB1 PHE 129 H -0.19 0.59 0.31 -0.55 8.34 8.50 1a4qB1 PHE 129 HA -0.36 0.30 0.96 -0.75 4.62 4.75 1a4qB1 PHE 129 HB2 -1.91 -0.00 -0.04 -0.04 3.15 1.16 1a4qB1 PHE 129 HB3 -0.76 0.04 -0.00 -0.04 3.06 2.29 1a4qB1 PHE 129 HD2 -0.34 0.09 -0.16 -0.04 7.28 6.83 1a4qB1 PHE 129 HE2 -0.17 -0.02 -0.14 -0.04 7.38 7.01 1a4qB1 PHE 129 HZ -0.52 -0.05 -0.16 -0.04 7.32 6.55 1a4qB1 ALA 130 H -0.11 0.50 0.37 -0.55 8.40 8.61 1a4qB1 ALA 130 HA -0.01 0.25 0.23 -0.75 4.34 4.06 1a4qB1 ALA 130 HB3 -0.10 0.00 -0.11 -0.04 1.41 1.16 1a4qB1 LEU 131 H 0.04 0.67 0.18 -0.55 8.37 8.71 1a4qB1 LEU 131 HA 0.03 0.21 0.82 -0.75 4.35 4.66 1a4qB1 LEU 131 HB2 0.09 0.11 0.11 -0.04 1.64 1.90 1a4qB1 LEU 131 HB3 0.04 0.03 0.03 -0.04 1.64 1.70 1a4qB1 LEU 131 HG 0.12 0.08 -0.27 -0.04 1.64 1.53 1a4qB1 LEU 131 HD13 0.11 -0.02 -0.34 -0.04 0.93 0.64 1a4qB1 LEU 131 HD23 0.17 -0.02 -0.22 -0.04 0.89 0.78 1a4qB1 THR 132 H -0.06 0.49 0.28 -0.55 8.28 8.44 1a4qB1 THR 132 HA 0.02 0.22 0.92 -0.75 4.39 4.80 1a4qB1 THR 132 HB -0.17 -0.00 0.02 -0.04 4.32 4.12 1a4qB1 THR 132 HG23 -0.19 0.06 0.01 -0.04 1.22 1.06 1a4qB1 HIS 133 H 0.20 0.58 0.24 -0.55 8.41 8.88 1a4qB1 HIS 133 HA 0.18 0.12 0.68 -0.75 4.63 4.86 1a4qB1 HIS 133 HB2 0.15 0.02 0.04 -0.04 3.26 3.43 1a4qB1 HIS 133 HB3 0.17 -0.01 0.02 -0.04 3.20 3.34 1a4qB1 HIS 133 HD2 0.13 -0.00 -0.12 -0.04 6.97 6.92 1a4qB1 HIS 133 HE1 0.08 0.04 -0.16 -0.04 7.75 7.67 1a4qB1 TYR 134 H 0.17 0.03 -0.29 -0.55 8.29 7.65 1a4qB1 TYR 134 HA 0.20 -0.01 0.20 -0.75 4.56 4.19 1a4qB1 TYR 134 HB2 0.13 0.12 -0.47 -0.04 3.06 2.80 1a4qB1 TYR 134 HB3 0.05 0.01 0.17 -0.04 2.98 3.17 1a4qB1 TYR 134 HD2 -0.02 0.15 -0.03 -0.04 7.15 7.21 1a4qB1 TYR 134 HE2 -0.59 -0.02 -0.06 -0.04 6.85 6.14 1a4qB1 ALA 135 H 0.20 0.20 0.01 -0.55 8.40 8.27 1a4qB1 ALA 135 HA 0.26 0.08 0.66 -0.75 4.34 4.58 1a4qB1 ALA 135 HB3 0.30 0.02 -0.19 -0.04 1.41 1.49 1a4qB1 ALA 136 H 0.19 0.13 0.10 -0.55 8.40 8.27 1a4qB1 ALA 136 HA 0.08 0.25 0.87 -0.75 4.34 4.78 1a4qB1 ALA 136 HB3 0.05 -0.00 -0.12 -0.04 1.41 1.30 1a4qB1 GLN 137 H -0.03 0.54 0.07 -0.55 8.47 8.50 1a4qB1 GLN 137 HA 0.05 -0.00 0.62 -0.75 4.36 4.28 1a4qB1 GLN 137 HB2 -0.54 -0.07 -0.11 -0.04 2.15 1.39 1a4qB1 GLN 137 HB3 -0.28 -0.03 0.04 -0.04 2.02 1.71 1a4qB1 GLN 137 HG2 -0.31 0.25 -0.10 -0.04 2.40 2.20 1a4qB1 GLN 137 HG3 -1.00 -0.10 -0.01 -0.04 2.39 1.24 1a4qB1 GLN 137 HE21 -0.31 -0.09 -0.17 -0.04 6.97 6.35 1a4qB1 GLN 137 HE22 -0.36 0.06 -0.11 -0.04 7.69 7.24 1a4qB1 PRO 138 HA 0.11 -0.01 0.38 -0.51 4.44 4.41 1a4qB1 PRO 138 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 1a4qB1 PRO 138 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1a4qB1 PRO 138 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 1a4qB1 PRO 138 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 1a4qB1 PRO 138 HD2 -0.03 0.29 0.48 -0.04 3.68 4.39 1a4qB1 PRO 138 HD3 -0.04 0.23 -0.25 -0.04 3.65 3.55 1a4qB1 GLY 139 H -0.04 0.30 0.25 -0.55 8.43 8.40 1a4qB1 GLY 139 HA2 -0.08 0.09 0.47 -0.51 4.01 3.98 1a4qB1 GLY 139 HA3 0.02 0.15 0.34 -0.51 4.01 4.02 1a4qB1 GLY 140 H -0.31 0.16 0.18 -0.55 8.43 7.92 1a4qB1 GLY 140 HA2 -0.45 0.18 0.70 -0.51 4.01 3.93 1a4qB1 GLY 140 HA3 -0.47 0.05 0.30 -0.51 4.01 3.39 1a4qB1 TYR 141 H -0.07 0.11 -0.05 -0.55 8.29 7.73 1a4qB1 TYR 141 HA 0.02 0.22 0.95 -0.75 4.56 5.00 1a4qB1 TYR 141 HB2 0.11 -0.02 0.11 -0.04 3.06 3.22 1a4qB1 TYR 141 HB3 0.10 0.11 0.16 -0.04 2.98 3.31 1a4qB1 TYR 141 HD2 0.04 0.01 0.04 -0.04 7.15 7.20 1a4qB1 TYR 141 HE2 0.01 0.00 -0.00 -0.04 6.85 6.81 1a4qB1 TYR 142 H 0.00 0.15 -0.30 -0.55 8.29 7.60 1a4qB1 TYR 142 HA 0.14 0.09 0.28 -0.75 4.56 4.32 1a4qB1 TYR 142 HB2 0.10 0.04 -0.14 -0.04 3.06 3.02 1a4qB1 TYR 142 HB3 0.16 0.04 -0.33 -0.04 2.98 2.81 1a4qB1 TYR 142 HD2 0.16 -0.00 -0.17 -0.04 7.15 7.10 1a4qB1 TYR 142 HE2 0.10 0.13 -0.00 -0.04 6.85 7.04 1a4qB1 ASN 143 H 0.15 0.05 -0.28 -0.55 8.53 7.90 1a4qB1 ASN 143 HA 0.08 0.11 0.33 -0.75 4.76 4.52 1a4qB1 ASN 143 HB2 0.08 0.00 0.09 -0.04 2.88 3.02 1a4qB1 ASN 143 HB3 0.05 -0.00 0.01 -0.04 2.79 2.81 1a4qB1 ASN 143 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1a4qB1 ASN 143 HD22 0.04 -0.00 0.02 -0.04 7.74 7.76 1a4qB1 GLY 144 H 0.01 0.13 0.22 -0.55 8.43 8.24 1a4qB1 GLY 144 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.80 1a4qB1 GLY 144 HA3 0.03 0.22 0.65 -0.51 4.01 4.40 1a4qB1 THR 145 H -0.04 0.58 -0.12 -0.55 8.28 8.16 1a4qB1 THR 145 HA -1.03 0.14 0.30 -0.75 4.39 3.04 1a4qB1 THR 145 HB -0.04 0.07 0.21 -0.04 4.32 4.51 1a4qB1 THR 145 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 1a4qB1 ARG 146 H -0.15 -0.07 -0.44 -0.55 8.46 7.24 1a4qB1 ARG 146 HA -0.43 0.21 0.76 -0.75 4.34 4.13 1a4qB1 ARG 146 HB2 -0.26 0.04 -0.06 -0.04 1.90 1.59 1a4qB1 ARG 146 HB3 -0.18 -0.06 -0.02 -0.04 1.80 1.50 1a4qB1 ARG 146 HG2 -0.33 0.00 0.06 -0.04 1.67 1.36 1a4qB1 ARG 146 HG3 -1.39 0.06 0.02 -0.04 1.67 0.32 1a4qB1 ARG 146 HD2 -0.23 0.04 -0.40 -0.04 3.22 2.60 1a4qB1 ARG 146 HD3 -0.15 -0.05 -0.07 -0.04 3.22 2.91 1a4qB1 GLU 147 H -0.09 0.37 -0.18 -0.55 8.60 8.16 1a4qB1 GLU 147 HA -0.01 0.02 0.38 -0.75 4.29 3.93 1a4qB1 GLU 147 HB2 0.11 0.11 -0.14 -0.04 2.09 2.14 1a4qB1 GLU 147 HB3 0.02 -0.14 0.05 -0.04 1.99 1.88 1a4qB1 GLU 147 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.29 1a4qB1 GLU 147 HG3 -0.01 -0.08 0.10 -0.04 2.34 2.31 1a4qB1 ASP 148 H 0.00 0.03 0.19 -0.55 8.40 8.07 1a4qB1 ASP 148 HA 0.09 0.17 0.31 -0.75 4.63 4.45 1a4qB1 ASP 148 HB2 -0.10 -0.07 0.11 -0.04 2.71 2.61 1a4qB1 ASP 148 HB3 -0.03 0.05 0.05 -0.04 2.70 2.73 1a4qB1 ARG 149 H -0.08 0.07 0.05 -0.55 8.46 7.95 1a4qB1 ARG 149 HA -0.16 0.25 1.02 -0.75 4.34 4.69 1a4qB1 ARG 149 HB2 -0.48 -0.08 0.05 -0.04 1.90 1.35 1a4qB1 ARG 149 HB3 -1.18 0.01 -0.02 -0.04 1.80 0.57 1a4qB1 ARG 149 HG2 -1.05 0.18 -0.15 -0.04 1.67 0.61 1a4qB1 ARG 149 HG3 -0.46 -0.11 -0.35 -0.04 1.67 0.71 1a4qB1 ARG 149 HD2 -2.47 0.01 -0.08 -0.04 3.22 0.64 1a4qB1 ARG 149 HD3 -0.99 0.06 -0.08 -0.04 3.22 2.17 1a4qB1 ASN 150 H 0.19 0.41 0.25 -0.55 8.53 8.83 1a4qB1 ASN 150 HA 0.07 0.07 0.44 -0.75 4.76 4.58 1a4qB1 ASN 150 HB2 0.10 -0.08 0.17 -0.04 2.88 3.03 1a4qB1 ASN 150 HB3 0.09 0.19 -0.03 -0.04 2.79 3.00 1a4qB1 ASN 150 HD21 0.47 0.12 -0.13 -0.04 7.03 7.45 1a4qB1 ASN 150 HD22 0.21 0.04 -0.14 -0.04 7.74 7.82 1a4qB1 LYS 151 H 0.10 0.17 0.13 -0.55 8.42 8.26 1a4qB1 LYS 151 HA 0.15 0.12 0.47 -0.75 4.32 4.31 1a4qB1 LYS 151 HB2 0.06 0.00 0.11 -0.04 1.87 2.00 1a4qB1 LYS 151 HB3 0.06 0.06 0.12 -0.04 1.79 1.99 1a4qB1 LYS 151 HG2 0.08 0.02 0.00 -0.04 1.46 1.52 1a4qB1 LYS 151 HG3 0.09 -0.08 -0.02 -0.04 1.46 1.42 1a4qB1 LYS 151 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1a4qB1 LYS 151 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 1a4qB1 LYS 151 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1a4qB1 LYS 151 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1a4qB1 LEU 152 H 0.16 -0.03 -0.40 -0.55 8.37 7.55 1a4qB1 LEU 152 HA 0.16 0.18 0.72 -0.75 4.35 4.65 1a4qB1 LEU 152 HB2 0.13 -0.11 -0.01 -0.04 1.64 1.61 1a4qB1 LEU 152 HB3 0.20 0.14 -0.21 -0.04 1.64 1.73 1a4qB1 LEU 152 HG -0.11 0.07 -0.02 -0.04 1.64 1.54 1a4qB1 LEU 152 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1a4qB1 LEU 152 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1a4qB1 ARG 153 H 0.20 -0.02 -0.09 -0.55 8.46 7.99 1a4qB1 ARG 153 HA 0.17 0.26 0.36 -0.75 4.34 4.37 1a4qB1 ARG 153 HB2 0.21 -0.13 0.07 -0.04 1.90 2.00 1a4qB1 ARG 153 HB3 0.08 0.14 0.13 -0.04 1.80 2.11 1a4qB1 ARG 153 HG2 -0.04 -0.15 -0.01 -0.04 1.67 1.42 1a4qB1 ARG 153 HG3 0.04 -0.03 0.02 -0.04 1.67 1.65 1a4qB1 ARG 153 HD2 -0.18 0.18 -0.19 -0.04 3.22 2.99 1a4qB1 ARG 153 HD3 -1.29 -0.09 -0.23 -0.04 3.22 1.58 1a4qB1 HIS 154 H 0.17 0.36 0.36 -0.55 8.41 8.76 1a4qB1 HIS 154 HA 0.09 0.02 1.05 -0.75 4.63 5.04 1a4qB1 HIS 154 HB2 0.11 -0.07 0.00 -0.04 3.26 3.26 1a4qB1 HIS 154 HB3 0.04 0.00 -0.13 -0.04 3.20 3.07 1a4qB1 HIS 154 HD2 0.25 -0.06 -0.37 -0.04 6.97 6.74 1a4qB1 HIS 154 HE1 0.14 0.01 -0.05 -0.04 7.75 7.80 1a4qB1 LEU 155 H 0.05 0.46 0.26 -0.55 8.37 8.60 1a4qB1 LEU 155 HA 0.05 0.25 0.79 -0.75 4.35 4.68 1a4qB1 LEU 155 HB2 0.07 0.01 0.05 -0.04 1.64 1.73 1a4qB1 LEU 155 HB3 0.11 -0.10 0.15 -0.04 1.64 1.75 1a4qB1 LEU 155 HG 0.22 -0.01 -0.25 -0.04 1.64 1.55 1a4qB1 LEU 155 HD13 0.13 0.03 -0.02 -0.04 0.93 1.03 1a4qB1 LEU 155 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 1a4qB1 ILE 156 H -0.06 0.54 0.44 -0.55 8.25 8.61 1a4qB1 ILE 156 HA -0.21 0.21 1.08 -0.75 4.18 4.50 1a4qB1 ILE 156 HB -0.50 0.04 0.04 -0.04 1.89 1.43 1a4qB1 ILE 156 HG12 -0.37 -0.05 -0.12 -0.04 1.49 0.91 1a4qB1 ILE 156 HG13 -0.23 0.07 0.03 -0.04 1.21 1.05 1a4qB1 ILE 156 HG23 -1.10 -0.01 -0.24 -0.04 0.93 -0.47 1a4qB1 ILE 156 HD13 -0.29 -0.00 -0.32 -0.04 0.88 0.23 1a4qB1 SER 157 H -0.25 0.43 0.35 -0.55 8.46 8.43 1a4qB1 SER 157 HA -0.42 0.35 0.67 -0.75 4.49 4.33 1a4qB1 SER 157 HB2 -0.91 -0.00 -0.09 -0.04 3.95 2.91 1a4qB1 SER 157 HB3 -1.09 0.00 -0.17 -0.04 3.93 2.63 1a4qB1 VAL 158 H -0.35 0.56 0.27 -0.55 8.24 8.17 1a4qB1 VAL 158 HA -0.20 0.21 0.56 -0.75 4.13 3.94 1a4qB1 VAL 158 HB -0.11 0.02 -0.03 -0.04 2.12 1.96 1a4qB1 VAL 158 HG13 -0.16 0.04 -0.39 -0.04 0.97 0.42 1a4qB1 VAL 158 HG23 -0.15 0.03 -0.20 -0.04 0.95 0.59 1a4qB1 LYS 159 H -0.12 0.16 0.08 -0.55 8.42 7.99 1a4qB1 LYS 159 HA -0.12 0.13 0.64 -0.75 4.32 4.22 1a4qB1 LYS 159 HB2 -0.07 -0.00 0.11 -0.04 1.87 1.87 1a4qB1 LYS 159 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 1a4qB1 LYS 159 HG2 -0.02 0.19 -0.11 -0.04 1.46 1.47 1a4qB1 LYS 159 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1a4qB1 LYS 159 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1a4qB1 LYS 159 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.57 1a4qB1 LYS 159 HE2 0.01 0.01 0.05 -0.04 2.99 3.01 1a4qB1 LYS 159 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1a4qB1 LEU 160 H -0.05 0.60 0.25 -0.55 8.37 8.63 1a4qB1 LEU 160 HA -0.00 -0.00 0.33 -0.75 4.35 3.92 1a4qB1 LEU 160 HB2 -0.06 -0.03 -0.18 -0.04 1.64 1.33 1a4qB1 LEU 160 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.65 1a4qB1 LEU 160 HG -0.01 0.04 -0.30 -0.04 1.64 1.33 1a4qB1 LEU 160 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1a4qB1 LEU 160 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 1a4qB1 GLY 161 H 0.03 0.16 0.12 -0.55 8.43 8.18 1a4qB1 GLY 161 HA2 0.02 -0.02 0.26 -0.51 4.01 3.76 1a4qB1 GLY 161 HA3 0.00 0.17 0.72 -0.51 4.01 4.39 1a4qB1 LYS 162 H -0.01 0.52 -0.07 -0.55 8.42 8.31 1a4qB1 LYS 162 HA -0.02 0.10 0.71 -0.75 4.32 4.35 1a4qB1 LYS 162 HB2 -0.06 0.03 0.02 -0.04 1.87 1.82 1a4qB1 LYS 162 HB3 -0.06 0.02 0.01 -0.04 1.79 1.72 1a4qB1 LYS 162 HG2 -0.04 0.04 -0.11 -0.04 1.46 1.32 1a4qB1 LYS 162 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 1a4qB1 LYS 162 HD2 -0.03 0.04 -0.07 -0.04 1.69 1.59 1a4qB1 LYS 162 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1a4qB1 LYS 162 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 1a4qB1 LYS 162 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.94 1a4qB1 ILE 163 H -0.04 0.12 0.12 -0.55 8.25 7.91 1a4qB1 ILE 163 HA 0.02 0.11 0.54 -0.75 4.18 4.10 1a4qB1 ILE 163 HB -0.06 -0.04 0.11 -0.04 1.89 1.86 1a4qB1 ILE 163 HG12 -0.01 0.01 0.04 -0.04 1.49 1.49 1a4qB1 ILE 163 HG13 0.03 0.02 -0.01 -0.04 1.21 1.21 1a4qB1 ILE 163 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 1a4qB1 ILE 163 HD13 0.14 0.01 -0.15 -0.04 0.88 0.84 1a4qB1 PRO 164 HA -0.13 0.06 0.46 -0.51 4.44 4.33 1a4qB1 PRO 164 HB2 -0.20 0.02 0.01 -0.04 2.28 2.07 1a4qB1 PRO 164 HB3 -0.25 0.06 -0.07 -0.04 2.02 1.72 1a4qB1 PRO 164 HG2 -0.11 -0.00 0.11 -0.04 2.03 1.99 1a4qB1 PRO 164 HG3 -0.23 0.07 0.01 -0.04 2.03 1.84 1a4qB1 PRO 164 HD2 -0.01 -0.01 0.16 -0.04 3.68 3.78 1a4qB1 PRO 164 HD3 -0.02 0.30 0.18 -0.04 3.65 4.07 1a4qB1 THR 165 H -0.08 0.25 0.26 -0.55 8.28 8.16 1a4qB1 THR 165 HA -0.06 0.30 0.63 -0.75 4.39 4.51 1a4qB1 THR 165 HB -0.07 0.12 -0.22 -0.04 4.32 4.11 1a4qB1 THR 165 HG23 -0.06 -0.06 -0.00 -0.04 1.22 1.05 1a4qB1 VAL 166 H -0.02 0.52 0.21 -0.55 8.24 8.40 1a4qB1 VAL 166 HA 0.06 0.06 0.28 -0.75 4.13 3.78 1a4qB1 VAL 166 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 1a4qB1 VAL 166 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1a4qB1 VAL 166 HG23 0.03 0.05 -0.04 -0.04 0.95 0.96 1a4qB1 GLU 167 H -0.03 -0.01 -0.14 -0.55 8.60 7.88 1a4qB1 GLU 167 HA -0.02 0.19 0.40 -0.75 4.29 4.10 1a4qB1 GLU 167 HB2 -0.04 -0.06 0.03 -0.04 2.09 1.97 1a4qB1 GLU 167 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.94 1a4qB1 GLU 167 HG2 -0.03 0.05 -0.04 -0.04 2.34 2.28 1a4qB1 GLU 167 HG3 -0.03 -0.08 -0.03 -0.04 2.34 2.16 1a4qB1 ASN 168 H -0.05 -0.06 -0.19 -0.55 8.53 7.68 1a4qB1 ASN 168 HA -0.06 0.07 0.47 -0.75 4.76 4.49 1a4qB1 ASN 168 HB2 -0.07 -0.17 0.24 -0.04 2.88 2.84 1a4qB1 ASN 168 HB3 -0.08 -0.01 -0.01 -0.04 2.79 2.65 1a4qB1 ASN 168 HD21 -0.07 -0.05 0.07 -0.04 7.03 6.94 1a4qB1 ASN 168 HD22 -0.07 0.30 0.14 -0.04 7.74 8.07 1a4qB1 SER 169 H -0.06 0.34 -0.20 -0.55 8.46 7.99 1a4qB1 SER 169 HA -0.16 0.16 0.41 -0.75 4.49 4.14 1a4qB1 SER 169 HB2 -0.12 0.06 -0.13 -0.04 3.95 3.72 1a4qB1 SER 169 HB3 -0.32 -0.03 -0.06 -0.04 3.93 3.48 1a4qB1 ILE 170 H -0.24 0.44 0.36 -0.55 8.25 8.27 1a4qB1 ILE 170 HA -0.07 0.25 0.90 -0.75 4.18 4.51 1a4qB1 ILE 170 HB -0.69 -0.05 -0.46 -0.04 1.89 0.65 1a4qB1 ILE 170 HG12 -0.24 0.11 0.10 -0.04 1.49 1.41 1a4qB1 ILE 170 HG13 -0.33 -0.07 -0.10 -0.04 1.21 0.68 1a4qB1 ILE 170 HG23 -0.18 0.01 -0.01 -0.04 0.93 0.70 1a4qB1 ILE 170 HD13 -0.14 0.01 -0.07 -0.04 0.88 0.64 1a4qB1 PHE 171 H 0.12 0.22 0.06 -0.55 8.34 8.19 1a4qB1 PHE 171 HA -0.15 0.14 0.73 -0.75 4.62 4.58 1a4qB1 PHE 171 HB2 -0.12 -0.01 0.11 -0.04 3.15 3.09 1a4qB1 PHE 171 HB3 -0.03 0.02 -0.07 -0.04 3.06 2.93 1a4qB1 PHE 171 HD2 -0.36 -0.01 -0.19 -0.04 7.28 6.67 1a4qB1 PHE 171 HE2 -0.88 0.08 -0.11 -0.04 7.38 6.42 1a4qB1 PHE 171 HZ -0.43 -0.05 -0.11 -0.04 7.32 6.68 1a4qB1 HIS 172 H -0.08 0.60 0.29 -0.55 8.41 8.68 1a4qB1 HIS 172 HA -0.11 0.12 0.70 -0.75 4.63 4.59 1a4qB1 HIS 172 HB2 -0.08 0.04 0.02 -0.04 3.26 3.20 1a4qB1 HIS 172 HB3 -0.30 -0.04 -0.13 -0.04 3.20 2.69 1a4qB1 HIS 172 HD2 -0.10 0.03 -0.36 -0.04 6.97 6.50 1a4qB1 HIS 172 HE1 -0.43 -0.04 -0.16 -0.04 7.75 7.08 1a4qB1 MET 173 H 0.17 0.34 0.18 -0.55 8.47 8.61 1a4qB1 MET 173 HA 0.20 0.10 0.35 -0.75 4.52 4.41 1a4qB1 MET 173 HB2 0.19 -0.01 0.09 -0.04 2.15 2.38 1a4qB1 MET 173 HB3 0.27 0.11 -0.26 -0.04 2.03 2.11 1a4qB1 MET 173 HG2 0.09 -0.12 -0.23 -0.04 2.63 2.34 1a4qB1 MET 173 HG3 0.01 0.20 -0.47 -0.04 2.56 2.26 1a4qB1 MET 173 HE3 0.14 -0.01 -0.40 -0.04 2.10 1.79 1a4qB1 ALA 174 H -0.11 0.10 0.10 -0.55 8.40 7.94 1a4qB1 ALA 174 HA -1.11 0.23 0.66 -0.75 4.34 3.36 1a4qB1 ALA 174 HB3 -0.22 0.00 0.07 -0.04 1.41 1.22 1a4qB1 ALA 175 H -0.16 0.74 0.11 -0.55 8.40 8.53 1a4qB1 ALA 175 HA -0.32 0.14 0.36 -0.75 4.34 3.76 1a4qB1 ALA 175 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.20 1a4qB1 TRP 176 H -0.53 0.68 0.38 -0.55 7.97 7.95 1a4qB1 TRP 176 HA 0.00 0.20 0.79 -0.75 4.62 4.87 1a4qB1 TRP 176 HB2 0.03 0.16 0.32 -0.04 3.23 3.69 1a4qB1 TRP 176 HB3 0.01 -0.05 0.21 -0.04 3.23 3.36 1a4qB1 TRP 176 HD1 0.02 0.13 0.09 -0.04 7.22 7.42 1a4qB1 TRP 176 HE1 0.01 0.05 -0.03 -0.04 10.20 10.20 1a4qB1 TRP 176 HE3 0.03 0.03 -0.53 -0.04 7.59 7.09 1a4qB1 TRP 176 HZ2 0.01 0.11 -0.33 -0.04 7.44 7.18 1a4qB1 TRP 176 HZ3 0.02 0.06 -0.06 -0.04 7.13 7.10 1a4qB1 TRP 176 HH2 0.01 0.01 -0.13 -0.04 7.19 7.03 1a4qB1 SER 177 H -0.04 0.22 0.26 -0.55 8.46 8.36 1a4qB1 SER 177 HA 0.22 0.17 0.43 -0.75 4.49 4.55 1a4qB1 SER 177 HB2 0.50 0.16 0.05 -0.04 3.95 4.61 1a4qB1 SER 177 HB3 0.07 -0.06 0.10 -0.04 3.93 4.00 1a4qB1 GLY 178 H 0.09 0.24 0.12 -0.55 8.43 8.33 1a4qB1 GLY 178 HA2 0.01 0.29 0.92 -0.51 4.01 4.72 1a4qB1 GLY 178 HA3 0.11 0.06 0.28 -0.51 4.01 3.96 1a4qB1 SER 179 H -0.01 0.69 0.41 -0.55 8.46 9.01 1a4qB1 SER 179 HA -0.65 0.16 0.37 -0.75 4.49 3.62 1a4qB1 SER 179 HB2 -0.20 -0.05 0.03 -0.04 3.95 3.69 1a4qB1 SER 179 HB3 -0.12 -0.07 -0.06 -0.04 3.93 3.63 1a4qB1 ALA 180 H -0.17 0.29 0.21 -0.55 8.40 8.19 1a4qB1 ALA 180 HA -0.08 0.20 0.55 -0.75 4.34 4.25 1a4qB1 ALA 180 HB3 -0.49 0.02 -0.02 -0.04 1.41 0.89 1a4qB1 CYS 181 H 0.07 0.61 0.35 -0.55 8.50 8.98 1a4qB1 CYS 181 HA 0.22 0.08 0.42 -0.75 4.58 4.55 1a4qB1 CYS 181 HB2 0.04 0.05 -0.04 -0.04 2.97 2.98 1a4qB1 CYS 181 HB3 0.07 0.29 0.12 -0.04 2.97 3.41 1a4qB1 HIS 182 H -0.12 0.31 0.18 -0.55 8.41 8.23 1a4qB1 HIS 182 HA -0.51 0.24 0.92 -0.75 4.63 4.53 1a4qB1 HIS 182 HB2 -2.02 -0.01 -0.11 -0.04 3.26 1.09 1a4qB1 HIS 182 HB3 -0.60 0.15 0.13 -0.04 3.20 2.83 1a4qB1 HIS 182 HD2 -2.65 -0.02 -0.28 -0.04 6.97 3.97 1a4qB1 HIS 182 HE1 -0.17 0.29 -0.46 -0.04 7.75 7.37 1a4qB1 ASP 183 H -0.42 0.43 0.25 -0.55 8.40 8.11 1a4qB1 ASP 183 HA -0.02 0.27 0.84 -0.75 4.63 4.96 1a4qB1 ASP 183 HB2 0.06 -0.05 0.15 -0.04 2.71 2.83 1a4qB1 ASP 183 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.64 1a4qB1 GLY 184 H -0.00 0.13 -0.24 -0.55 8.43 7.78 1a4qB1 GLY 184 HA2 0.13 0.05 0.36 -0.51 4.01 4.04 1a4qB1 GLY 184 HA3 0.10 0.21 0.90 -0.51 4.01 4.72 1a4qB1 ARG 185 H -0.09 -0.08 -0.35 -0.55 8.46 7.39 1a4qB1 ARG 185 HA -0.10 0.31 1.01 -0.75 4.34 4.81 1a4qB1 ARG 185 HB2 -0.05 -0.09 -0.02 -0.04 1.90 1.69 1a4qB1 ARG 185 HB3 -0.15 0.02 -0.06 -0.04 1.80 1.57 1a4qB1 ARG 185 HG2 -0.34 0.14 -0.25 -0.04 1.67 1.17 1a4qB1 ARG 185 HG3 -0.56 -0.07 -0.51 -0.04 1.67 0.49 1a4qB1 ARG 185 HD2 -1.07 -0.08 -0.09 -0.04 3.22 1.94 1a4qB1 ARG 185 HD3 -0.43 -0.00 -0.06 -0.04 3.22 2.69 1a4qB1 GLU 186 H -0.46 0.05 0.18 -0.55 8.60 7.83 1a4qB1 GLU 186 HA -0.22 0.17 0.67 -0.75 4.29 4.15 1a4qB1 GLU 186 HB2 -0.29 0.13 -0.25 -0.04 2.09 1.64 1a4qB1 GLU 186 HB3 -0.69 -0.05 -0.07 -0.04 1.99 1.14 1a4qB1 GLU 186 HG2 -0.98 0.03 -0.12 -0.04 2.34 1.24 1a4qB1 GLU 186 HG3 -0.67 0.18 0.07 -0.04 2.34 1.88 1a4qB1 TRP 187 H 0.06 0.17 0.15 -0.55 7.97 7.80 1a4qB1 TRP 187 HA -0.17 0.15 0.81 -0.75 4.62 4.65 1a4qB1 TRP 187 HB2 -0.16 -0.02 0.05 -0.04 3.23 3.06 1a4qB1 TRP 187 HB3 -0.82 0.10 -0.18 -0.04 3.23 2.28 1a4qB1 TRP 187 HD1 0.15 0.01 -0.04 -0.04 7.22 7.30 1a4qB1 TRP 187 HE1 0.08 0.03 -0.11 -0.04 10.20 10.15 1a4qB1 TRP 187 HE3 -0.04 0.05 -0.23 -0.04 7.59 7.33 1a4qB1 TRP 187 HZ2 -0.02 0.02 -0.13 -0.04 7.44 7.27 1a4qB1 TRP 187 HZ3 0.27 0.00 -0.26 -0.04 7.13 7.10 1a4qB1 TRP 187 HH2 0.13 0.17 -0.25 -0.04 7.19 7.19 1a4qB1 THR 188 H -0.05 0.69 0.34 -0.55 8.28 8.72 1a4qB1 THR 188 HA 0.07 0.30 0.96 -0.75 4.39 4.97 1a4qB1 THR 188 HB -0.01 -0.07 0.07 -0.04 4.32 4.28 1a4qB1 THR 188 HG23 0.03 0.01 -0.22 -0.04 1.22 0.99 1a4qB1 TYR 189 H 0.09 0.69 0.32 -0.55 8.29 8.84 1a4qB1 TYR 189 HA -0.04 0.13 0.97 -0.75 4.56 4.86 1a4qB1 TYR 189 HB2 -0.00 -0.00 0.01 -0.04 3.06 3.03 1a4qB1 TYR 189 HB3 -0.07 0.04 -0.05 -0.04 2.98 2.86 1a4qB1 TYR 189 HD2 -0.11 0.06 -0.14 -0.04 7.15 6.91 1a4qB1 TYR 189 HE2 -0.13 0.01 -0.13 -0.04 6.85 6.56 1a4qB1 ILE 190 H 0.04 0.73 0.32 -0.55 8.25 8.79 1a4qB1 ILE 190 HA 0.03 0.35 1.07 -0.75 4.18 4.88 1a4qB1 ILE 190 HB -0.05 -0.14 0.03 -0.04 1.89 1.69 1a4qB1 ILE 190 HG12 -0.03 -0.03 -0.47 -0.04 1.49 0.92 1a4qB1 ILE 190 HG13 -0.06 -0.03 -0.25 -0.04 1.21 0.83 1a4qB1 ILE 190 HG23 -0.04 0.02 -0.20 -0.04 0.93 0.67 1a4qB1 ILE 190 HD13 -0.02 0.04 -0.33 -0.04 0.88 0.53 1a4qB1 GLY 191 H -0.00 0.59 0.31 -0.55 8.43 8.78 1a4qB1 GLY 191 HA2 -0.05 0.24 1.05 -0.51 4.01 4.74 1a4qB1 GLY 191 HA3 -0.04 0.05 0.28 -0.51 4.01 3.80 1a4qB1 VAL 192 H -0.24 0.51 0.39 -0.55 8.24 8.35 1a4qB1 VAL 192 HA -0.32 0.44 1.23 -0.75 4.13 4.73 1a4qB1 VAL 192 HB -0.59 -0.09 0.12 -0.04 2.12 1.52 1a4qB1 VAL 192 HG13 -0.52 0.06 -0.31 -0.04 0.97 0.16 1a4qB1 VAL 192 HG23 -0.11 -0.03 -0.24 -0.04 0.95 0.54 1a4qB1 ASP 193 H -0.44 0.44 0.26 -0.55 8.40 8.12 1a4qB1 ASP 193 HA -1.85 0.09 0.27 -0.75 4.63 2.39 1a4qB1 ASP 193 HB2 -0.24 -0.04 0.10 -0.04 2.71 2.49 1a4qB1 ASP 193 HB3 -0.48 0.05 -0.23 -0.04 2.70 2.00 1a4qB1 GLY 194 H 0.14 0.11 0.05 -0.55 8.43 8.18 1a4qB1 GLY 194 HA2 0.08 0.02 0.32 -0.51 4.01 3.92 1a4qB1 GLY 194 HA3 0.07 0.25 0.97 -0.51 4.01 4.79 1a4qB1 PRO 195 HA 0.13 0.07 0.47 -0.51 4.44 4.60 1a4qB1 PRO 195 HB2 0.06 -0.08 -0.00 -0.04 2.28 2.23 1a4qB1 PRO 195 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1a4qB1 PRO 195 HG2 0.08 -0.09 -0.05 -0.04 2.03 1.93 1a4qB1 PRO 195 HG3 0.06 0.09 0.04 -0.04 2.03 2.18 1a4qB1 PRO 195 HD2 0.08 0.31 0.19 -0.04 3.68 4.22 1a4qB1 PRO 195 HD3 0.08 0.12 0.12 -0.04 3.65 3.93 1a4qB1 ASP 196 H 0.05 0.17 0.11 -0.55 8.40 8.18 1a4qB1 ASP 196 HA 0.07 0.11 0.32 -0.75 4.63 4.38 1a4qB1 ASP 196 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1a4qB1 ASP 196 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 1a4qB1 SER 197 H 0.04 0.07 -0.29 -0.55 8.46 7.74 1a4qB1 SER 197 HA 0.03 0.21 0.25 -0.75 4.49 4.22 1a4qB1 SER 197 HB2 0.02 0.07 0.10 -0.04 3.95 4.09 1a4qB1 SER 197 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1a4qB1 ASN 198 H 0.09 0.36 -0.60 -0.55 8.53 7.83 1a4qB1 ASN 198 HA 0.06 0.04 0.62 -0.75 4.76 4.74 1a4qB1 ASN 198 HB2 0.05 -0.11 -0.15 -0.04 2.88 2.64 1a4qB1 ASN 198 HB3 0.07 0.02 0.22 -0.04 2.79 3.06 1a4qB1 ASN 198 HD21 0.02 0.01 0.05 -0.04 7.03 7.08 1a4qB1 ASN 198 HD22 0.09 0.01 0.07 -0.04 7.74 7.86 1a4qB1 ALA 199 H 0.12 -0.06 -0.03 -0.55 8.40 7.88 1a4qB1 ALA 199 HA 0.12 0.13 0.41 -0.75 4.34 4.23 1a4qB1 ALA 199 HB3 0.26 -0.03 -0.06 -0.04 1.41 1.53 1a4qB1 LEU 200 H -0.15 0.47 0.27 -0.55 8.37 8.42 1a4qB1 LEU 200 HA -0.06 0.14 0.94 -0.75 4.35 4.62 1a4qB1 LEU 200 HB2 -0.06 0.03 -0.26 -0.04 1.64 1.31 1a4qB1 LEU 200 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.53 1a4qB1 LEU 200 HG -0.14 0.18 -0.21 -0.04 1.64 1.42 1a4qB1 LEU 200 HD13 -0.46 0.01 -0.12 -0.04 0.93 0.31 1a4qB1 LEU 200 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 1a4qB1 ILE 201 H -0.01 0.51 0.26 -0.55 8.25 8.45 1a4qB1 ILE 201 HA -0.08 0.08 0.50 -0.75 4.18 3.93 1a4qB1 ILE 201 HB 0.10 -0.13 0.15 -0.04 1.89 1.97 1a4qB1 ILE 201 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.38 1a4qB1 ILE 201 HG13 0.11 0.00 -0.12 -0.04 1.21 1.16 1a4qB1 ILE 201 HG23 -0.02 0.00 -0.28 -0.04 0.93 0.59 1a4qB1 ILE 201 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.60 1a4qB1 LYS 202 H -0.05 0.56 0.37 -0.55 8.42 8.74 1a4qB1 LYS 202 HA 0.01 0.18 1.00 -0.75 4.32 4.76 1a4qB1 LYS 202 HB2 0.01 0.04 0.19 -0.04 1.87 2.07 1a4qB1 LYS 202 HB3 0.08 -0.01 0.08 -0.04 1.79 1.90 1a4qB1 LYS 202 HG2 -0.05 -0.01 -0.09 -0.04 1.46 1.26 1a4qB1 LYS 202 HG3 -0.09 0.07 -0.24 -0.04 1.46 1.15 1a4qB1 LYS 202 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1a4qB1 LYS 202 HD3 -0.09 -0.05 -0.06 -0.04 1.68 1.44 1a4qB1 LYS 202 HE2 -0.15 -0.00 -0.09 -0.04 2.99 2.70 1a4qB1 LYS 202 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1a4qB1 ILE 203 H 0.07 0.63 0.38 -0.55 8.25 8.78 1a4qB1 ILE 203 HA 0.07 0.31 1.07 -0.75 4.18 4.87 1a4qB1 ILE 203 HB 0.04 0.03 0.06 -0.04 1.89 1.98 1a4qB1 ILE 203 HG12 -0.00 -0.00 -0.26 -0.04 1.49 1.19 1a4qB1 ILE 203 HG13 0.01 -0.09 -0.62 -0.04 1.21 0.47 1a4qB1 ILE 203 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.67 1a4qB1 ILE 203 HD13 -0.02 -0.02 -0.35 -0.04 0.88 0.45 1a4qB1 LYS 204 H 0.13 0.56 0.33 -0.55 8.42 8.88 1a4qB1 LYS 204 HA 0.03 0.23 0.87 -0.75 4.32 4.70 1a4qB1 LYS 204 HB2 -0.03 -0.02 -0.25 -0.04 1.87 1.53 1a4qB1 LYS 204 HB3 0.20 -0.09 0.04 -0.04 1.79 1.89 1a4qB1 LYS 204 HG2 0.02 0.14 -0.47 -0.04 1.46 1.11 1a4qB1 LYS 204 HG3 -0.51 -0.02 -0.63 -0.04 1.46 0.25 1a4qB1 LYS 204 HD2 -0.51 -0.04 -0.16 -0.04 1.69 0.95 1a4qB1 LYS 204 HD3 -0.11 -0.10 -0.16 -0.04 1.68 1.26 1a4qB1 LYS 204 HE2 -0.19 0.08 -0.09 -0.04 2.99 2.76 1a4qB1 LYS 204 HE3 -0.76 0.06 -0.15 -0.04 2.99 2.10 1a4qB1 TYR 205 H 0.17 0.74 0.16 -0.55 8.29 8.80 1a4qB1 TYR 205 HA 0.05 0.18 0.94 -0.75 4.56 4.98 1a4qB1 TYR 205 HB2 0.02 -0.03 -0.17 -0.04 3.06 2.84 1a4qB1 TYR 205 HB3 0.04 0.03 0.09 -0.04 2.98 3.10 1a4qB1 TYR 205 HD2 0.01 0.03 -0.11 -0.04 7.15 7.04 1a4qB1 TYR 205 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1a4qB1 GLY 206 H -0.01 0.53 0.14 -0.55 8.43 8.55 1a4qB1 GLY 206 HA2 0.16 -0.03 0.35 -0.51 4.01 3.98 1a4qB1 GLY 206 HA3 -0.01 0.00 0.55 -0.51 4.01 4.05 1a4qB1 GLU 207 H 0.04 0.11 0.23 -0.55 8.60 8.44 1a4qB1 GLU 207 HA -0.02 0.16 0.49 -0.75 4.29 4.17 1a4qB1 GLU 207 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1a4qB1 GLU 207 HB3 0.01 0.02 0.09 -0.04 1.99 2.08 1a4qB1 GLU 207 HG2 0.04 -0.07 0.03 -0.04 2.34 2.30 1a4qB1 GLU 207 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1a4qB1 ALA 208 H 0.03 0.37 -0.06 -0.55 8.40 8.20 1a4qB1 ALA 208 HA -0.02 0.14 0.72 -0.75 4.34 4.43 1a4qB1 ALA 208 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 1a4qB1 TYR 209 H 0.15 0.14 0.19 -0.55 8.29 8.22 1a4qB1 TYR 209 HA 0.08 0.11 0.74 -0.75 4.56 4.74 1a4qB1 TYR 209 HB2 0.04 -0.03 0.20 -0.04 3.06 3.23 1a4qB1 TYR 209 HB3 0.04 0.02 0.09 -0.04 2.98 3.09 1a4qB1 TYR 209 HD2 0.04 -0.02 0.03 -0.04 7.15 7.16 1a4qB1 TYR 209 HE2 0.04 -0.01 0.02 -0.04 6.85 6.86 1a4qB1 THR 210 H 0.12 0.51 0.44 -0.55 8.28 8.80 1a4qB1 THR 210 HA 0.08 0.16 0.98 -0.75 4.39 4.86 1a4qB1 THR 210 HB 0.02 0.01 -0.04 -0.04 4.32 4.27 1a4qB1 THR 210 HG23 0.09 0.02 -0.10 -0.04 1.22 1.19 1a4qB1 ASP 211 H 0.08 0.32 0.34 -0.55 8.40 8.60 1a4qB1 ASP 211 HA 0.04 0.07 0.60 -0.75 4.63 4.59 1a4qB1 ASP 211 HB2 0.01 0.19 -0.35 -0.04 2.71 2.52 1a4qB1 ASP 211 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.58 1a4qB1 THR 212 H 0.03 0.25 0.25 -0.55 8.28 8.26 1a4qB1 THR 212 HA 0.00 0.25 0.88 -0.75 4.39 4.77 1a4qB1 THR 212 HB -0.16 0.08 0.13 -0.04 4.32 4.33 1a4qB1 THR 212 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.01 1a4qB1 TYR 213 H 0.02 0.54 0.28 -0.55 8.29 8.57 1a4qB1 TYR 213 HA -0.01 0.11 0.63 -0.75 4.56 4.54 1a4qB1 TYR 213 HB2 -0.02 0.01 -0.14 -0.04 3.06 2.87 1a4qB1 TYR 213 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.88 1a4qB1 TYR 213 HD2 0.06 -0.02 -0.11 -0.04 7.15 7.05 1a4qB1 TYR 213 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.85 1a4qB1 HIS 214 H -0.33 0.13 0.09 -0.55 8.41 7.76 1a4qB1 HIS 214 HA -0.03 0.17 0.76 -0.75 4.63 4.78 1a4qB1 HIS 214 HB2 -0.18 -0.01 0.06 -0.04 3.26 3.09 1a4qB1 HIS 214 HB3 -0.06 0.09 0.07 -0.04 3.20 3.25 1a4qB1 HIS 214 HD2 -0.09 0.00 -0.03 -0.04 6.97 6.80 1a4qB1 HIS 214 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1a4qB1 SER 215 H 0.12 0.29 0.18 -0.55 8.46 8.51 1a4qB1 SER 215 HA 0.05 -0.00 0.46 -0.75 4.49 4.24 1a4qB1 SER 215 HB2 0.06 0.16 0.13 -0.04 3.95 4.27 1a4qB1 SER 215 HB3 0.06 0.09 0.16 -0.04 3.93 4.20 1a4qB1 TYR 216 H -0.20 0.11 0.14 -0.55 8.29 7.78 1a4qB1 TYR 216 HA 0.02 0.24 0.84 -0.75 4.56 4.91 1a4qB1 TYR 216 HB2 0.08 0.03 0.09 -0.04 3.06 3.21 1a4qB1 TYR 216 HB3 0.09 0.07 -0.04 -0.04 2.98 3.06 1a4qB1 TYR 216 HD2 0.18 0.04 -0.11 -0.04 7.15 7.22 1a4qB1 TYR 216 HE2 0.11 0.07 -0.10 -0.04 6.85 6.90 1a4qB1 ALA 217 H -0.19 -0.16 -0.02 -0.55 8.40 7.48 1a4qB1 ALA 217 HA 0.02 0.27 0.79 -0.75 4.34 4.67 1a4qB1 ALA 217 HB3 -0.11 0.00 -0.19 -0.04 1.41 1.08 1a4qB1 ASN 218 H -0.04 -0.08 -0.11 -0.55 8.53 7.75 1a4qB1 ASN 218 HA 0.00 0.03 0.26 -0.75 4.76 4.30 1a4qB1 ASN 218 HB2 0.00 0.06 -0.18 -0.04 2.88 2.71 1a4qB1 ASN 218 HB3 0.01 0.04 0.25 -0.04 2.79 3.05 1a4qB1 ASN 218 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 1a4qB1 ASN 218 HD22 0.02 0.50 0.25 -0.04 7.74 8.48 1a4qB1 ASN 219 H -0.05 -0.06 -0.44 -0.55 8.53 7.43 1a4qB1 ASN 219 HA -0.00 0.11 0.60 -0.75 4.76 4.71 1a4qB1 ASN 219 HB2 -0.02 0.21 -0.34 -0.04 2.88 2.69 1a4qB1 ASN 219 HB3 -0.03 -0.16 -0.05 -0.04 2.79 2.51 1a4qB1 ASN 219 HD21 -0.01 -0.06 -0.07 -0.04 7.03 6.85 1a4qB1 ASN 219 HD22 -0.00 -0.01 -0.11 -0.04 7.74 7.58 1a4qB1 ILE 220 H 0.03 0.68 0.13 -0.55 8.25 8.54 1a4qB1 ILE 220 HA 0.17 0.05 0.38 -0.75 4.18 4.02 1a4qB1 ILE 220 HB -0.01 0.13 -0.16 -0.04 1.89 1.81 1a4qB1 ILE 220 HG12 -0.12 -0.02 0.05 -0.04 1.49 1.36 1a4qB1 ILE 220 HG13 -0.03 -0.08 -0.06 -0.04 1.21 1.00 1a4qB1 ILE 220 HG23 -0.12 0.01 -0.06 -0.04 0.93 0.71 1a4qB1 ILE 220 HD13 -0.10 -0.00 -0.05 -0.04 0.88 0.68 1a4qB1 LEU 221 H 0.12 -0.07 0.00 -0.55 8.37 7.88 1a4qB1 LEU 221 HA -0.01 0.20 0.57 -0.75 4.35 4.35 1a4qB1 LEU 221 HB2 0.02 -0.18 0.04 -0.04 1.64 1.48 1a4qB1 LEU 221 HB3 0.10 -0.06 -0.10 -0.04 1.64 1.52 1a4qB1 LEU 221 HG 0.07 0.05 -0.28 -0.04 1.64 1.44 1a4qB1 LEU 221 HD13 0.14 0.02 -0.09 -0.04 0.93 0.96 1a4qB1 LEU 221 HD23 0.11 -0.03 -0.38 -0.04 0.89 0.55 1a4qB1 ARG 222 H 0.07 0.48 0.40 -0.55 8.46 8.84 1a4qB1 ARG 222 HA 0.18 0.02 0.59 -0.75 4.34 4.38 1a4qB1 ARG 222 HB2 0.19 -0.04 0.06 -0.04 1.90 2.07 1a4qB1 ARG 222 HB3 0.30 0.13 -0.34 -0.04 1.80 1.85 1a4qB1 ARG 222 HG2 0.06 0.16 -0.05 -0.04 1.67 1.80 1a4qB1 ARG 222 HG3 0.05 -0.12 -0.17 -0.04 1.67 1.39 1a4qB1 ARG 222 HD2 0.08 -0.04 -0.07 -0.04 3.22 3.15 1a4qB1 ARG 222 HD3 0.07 0.06 -0.07 -0.04 3.22 3.24 1a4qB1 THR 223 H 0.08 0.18 0.11 -0.55 8.28 8.10 1a4qB1 THR 223 HA -0.04 0.18 0.82 -0.75 4.39 4.60 1a4qB1 THR 223 HB -0.03 -0.02 -0.40 -0.04 4.32 3.82 1a4qB1 THR 223 HG23 -0.04 0.00 -0.34 -0.04 1.22 0.80 1a4qB1 GLN 224 H -0.10 0.17 0.16 -0.55 8.47 8.15 1a4qB1 GLN 224 HA -0.05 -0.08 0.15 -0.75 4.36 3.63 1a4qB1 GLN 224 HB2 -0.18 -0.00 0.25 -0.04 2.15 2.17 1a4qB1 GLN 224 HB3 -0.11 0.20 0.04 -0.04 2.02 2.11 1a4qB1 GLN 224 HG2 -0.09 -0.05 0.09 -0.04 2.40 2.31 1a4qB1 GLN 224 HG3 -0.13 0.09 0.21 -0.04 2.39 2.52 1a4qB1 GLN 224 HE21 -0.04 0.15 0.04 -0.04 6.97 7.08 1a4qB1 GLN 224 HE22 -0.10 0.02 -0.16 -0.04 7.69 7.41 1a4qB1 GLU 225 H -0.13 0.34 0.15 -0.55 8.60 8.41 1a4qB1 GLU 225 HA -0.07 0.02 0.34 -0.75 4.29 3.82 1a4qB1 GLU 225 HB2 0.16 0.14 0.39 -0.04 2.09 2.74 1a4qB1 GLU 225 HB3 0.25 -0.01 0.22 -0.04 1.99 2.40 1a4qB1 GLU 225 HG2 0.14 0.13 -0.25 -0.04 2.34 2.32 1a4qB1 GLU 225 HG3 0.37 -0.05 0.06 -0.04 2.34 2.68 1a4qB1 SER 226 H -0.50 0.19 0.08 -0.55 8.46 7.69 1a4qB1 SER 226 HA -0.64 0.04 0.43 -0.75 4.49 3.56 1a4qB1 SER 226 HB2 0.07 -0.06 0.30 -0.04 3.95 4.23 1a4qB1 SER 226 HB3 0.06 0.19 -0.00 -0.04 3.93 4.14 1a4qB1 ALA 227 H -0.03 0.20 0.28 -0.55 8.40 8.31 1a4qB1 ALA 227 HA -0.13 -0.06 0.57 -0.75 4.34 3.96 1a4qB1 ALA 227 HB3 0.18 0.05 0.37 -0.04 1.41 1.97 1a4qB1 CYS 228 H -0.05 0.08 0.18 -0.55 8.50 8.17 1a4qB1 CYS 228 HA -0.02 0.17 0.82 -0.75 4.58 4.80 1a4qB1 CYS 228 HB2 -0.00 0.01 -0.04 -0.04 2.97 2.90 1a4qB1 CYS 228 HB3 -0.05 -0.03 0.04 -0.04 2.97 2.89 1a4qB1 ASN 229 H 0.04 0.38 0.17 -0.55 8.53 8.58 1a4qB1 ASN 229 HA 0.11 0.16 0.99 -0.75 4.76 5.26 1a4qB1 ASN 229 HB2 -0.21 -0.03 0.04 -0.04 2.88 2.63 1a4qB1 ASN 229 HB3 -0.47 0.00 -0.12 -0.04 2.79 2.16 1a4qB1 ASN 229 HD21 -0.02 0.43 -0.29 -0.04 7.03 7.12 1a4qB1 ASN 229 HD22 -0.04 -0.09 -0.20 -0.04 7.74 7.37 1a4qB1 CYS 230 H 0.19 0.22 0.15 -0.55 8.50 8.52 1a4qB1 CYS 230 HA 0.13 0.42 0.96 -0.75 4.58 5.33 1a4qB1 CYS 230 HB2 0.01 0.09 0.02 -0.04 2.97 3.04 1a4qB1 CYS 230 HB3 -0.08 -0.07 -0.23 -0.04 2.97 2.55 1a4qB1 ILE 231 H 0.01 0.63 0.25 -0.55 8.25 8.59 1a4qB1 ILE 231 HA -0.40 0.28 0.88 -0.75 4.18 4.19 1a4qB1 ILE 231 HB -0.29 0.01 -0.08 -0.04 1.89 1.49 1a4qB1 ILE 231 HG12 -0.10 -0.01 -0.12 -0.04 1.49 1.22 1a4qB1 ILE 231 HG13 -0.35 -0.02 0.17 -0.04 1.21 0.98 1a4qB1 ILE 231 HG23 0.21 0.01 0.06 -0.04 0.93 1.18 1a4qB1 ILE 231 HD13 -0.08 -0.01 0.07 -0.04 0.88 0.83 1a4qB1 GLY 232 H -0.96 0.55 0.13 -0.55 8.43 7.61 1a4qB1 GLY 232 HA2 -0.44 0.03 0.31 -0.51 4.01 3.40 1a4qB1 GLY 232 HA3 -0.33 0.06 0.30 -0.51 4.01 3.53 1a4qB1 GLY 233 H -0.55 0.11 -0.29 -0.55 8.43 7.15 1a4qB1 GLY 233 HA2 -1.29 -0.07 0.33 -0.51 4.01 2.47 1a4qB1 GLY 233 HA3 -2.15 0.16 0.65 -0.51 4.01 2.16 1a4qB1 ASP 234 H -0.36 0.60 -0.24 -0.55 8.40 7.85 1a4qB1 ASP 234 HA -0.33 0.17 0.78 -0.75 4.63 4.49 1a4qB1 ASP 234 HB2 -0.06 0.06 0.14 -0.04 2.71 2.81 1a4qB1 ASP 234 HB3 -0.39 -0.04 -0.08 -0.04 2.70 2.15 1a4qB1 CYS 235 H -0.28 0.73 0.32 -0.55 8.50 8.73 1a4qB1 CYS 235 HA 0.02 0.23 0.72 -0.75 4.58 4.79 1a4qB1 CYS 235 HB2 -0.12 0.03 0.03 -0.04 2.97 2.86 1a4qB1 CYS 235 HB3 -0.04 -0.03 -0.25 -0.04 2.97 2.61 1a4qB1 TYR 236 H 0.19 0.61 0.29 -0.55 8.29 8.84 1a4qB1 TYR 236 HA -0.02 0.37 0.91 -0.75 4.56 5.07 1a4qB1 TYR 236 HB2 -0.07 0.04 0.11 -0.04 3.06 3.10 1a4qB1 TYR 236 HB3 0.05 -0.03 -0.09 -0.04 2.98 2.87 1a4qB1 TYR 236 HD2 -0.03 0.10 -0.11 -0.04 7.15 7.07 1a4qB1 TYR 236 HE2 -0.05 0.04 -0.12 -0.04 6.85 6.68 1a4qB1 LEU 237 H 0.10 0.58 0.30 -0.55 8.37 8.80 1a4qB1 LEU 237 HA -0.01 0.11 0.88 -0.75 4.35 4.57 1a4qB1 LEU 237 HB2 -0.06 -0.02 -0.27 -0.04 1.64 1.24 1a4qB1 LEU 237 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1a4qB1 LEU 237 HG -0.15 0.19 -0.47 -0.04 1.64 1.17 1a4qB1 LEU 237 HD13 -0.10 -0.04 -0.00 -0.04 0.93 0.75 1a4qB1 LEU 237 HD23 -0.10 -0.02 -0.22 -0.04 0.89 0.50 1a4qB1 MET 238 H -0.20 0.17 0.15 -0.55 8.47 8.04 1a4qB1 MET 238 HA -1.15 0.25 0.83 -0.75 4.52 3.69 1a4qB1 MET 238 HB2 -0.74 -0.02 -0.01 -0.04 2.15 1.34 1a4qB1 MET 238 HB3 -0.26 -0.03 0.09 -0.04 2.03 1.79 1a4qB1 MET 238 HG2 -0.45 0.21 -0.02 -0.04 2.63 2.33 1a4qB1 MET 238 HG3 -0.32 -0.02 -0.15 -0.04 2.56 2.03 1a4qB1 MET 238 HE3 -0.07 -0.00 -0.46 -0.04 2.10 1.53 1a4qB1 ILE 239 H -0.34 0.70 0.41 -0.55 8.25 8.47 1a4qB1 ILE 239 HA -0.08 0.17 0.88 -0.75 4.18 4.39 1a4qB1 ILE 239 HB 0.04 0.05 0.09 -0.04 1.89 2.03 1a4qB1 ILE 239 HG12 -0.17 0.04 -0.14 -0.04 1.49 1.18 1a4qB1 ILE 239 HG13 0.12 -0.02 -0.27 -0.04 1.21 1.00 1a4qB1 ILE 239 HG23 -0.12 -0.02 -0.28 -0.04 0.93 0.47 1a4qB1 ILE 239 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 1a4qB1 THR 240 H 0.03 0.60 0.35 -0.55 8.28 8.71 1a4qB1 THR 240 HA 0.20 0.13 0.42 -0.75 4.39 4.38 1a4qB1 THR 240 HB -0.01 0.00 -0.18 -0.04 4.32 4.09 1a4qB1 THR 240 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.96 1a4qB1 ASP 241 H -0.03 0.38 -0.01 -0.55 8.40 8.19 1a4qB1 ASP 241 HA -0.13 0.28 0.41 -0.75 4.63 4.44 1a4qB1 ASP 241 HB2 -0.59 0.07 -0.39 -0.04 2.71 1.76 1a4qB1 ASP 241 HB3 -1.32 0.05 -0.07 -0.04 2.70 1.32 1a4qB1 GLY 242 H -0.07 0.71 0.15 -0.55 8.43 8.68 1a4qB1 GLY 242 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.77 1a4qB1 GLY 242 HA3 -0.04 0.27 0.92 -0.51 4.01 4.66 1a4qB1 SER 243 H 0.01 0.24 0.15 -0.55 8.46 8.31 1a4qB1 SER 243 HA 0.01 0.05 0.50 -0.75 4.49 4.29 1a4qB1 SER 243 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 1a4qB1 SER 243 HB3 0.04 -0.06 0.07 -0.04 3.93 3.94 1a4qB1 ALA 244 H 0.02 0.16 0.13 -0.55 8.40 8.16 1a4qB1 ALA 244 HA 0.18 0.12 0.34 -0.75 4.34 4.22 1a4qB1 ALA 244 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1a4qB1 SER 245 H 0.01 -0.03 -0.38 -0.55 8.46 7.50 1a4qB1 SER 245 HA -0.16 0.34 0.85 -0.75 4.49 4.76 1a4qB1 SER 245 HB2 -0.07 0.03 0.17 -0.04 3.95 4.04 1a4qB1 SER 245 HB3 -0.06 0.03 -0.04 -0.04 3.93 3.83 1a4qB1 GLY 246 H 0.06 0.43 -0.51 -0.55 8.43 7.87 1a4qB1 GLY 246 HA2 0.06 0.16 0.58 -0.51 4.01 4.29 1a4qB1 GLY 246 HA3 0.07 -0.10 0.33 -0.51 4.01 3.80 1a4qB1 ILE 247 H 0.12 0.05 0.17 -0.55 8.25 8.04 1a4qB1 ILE 247 HA 0.26 0.37 0.78 -0.75 4.18 4.84 1a4qB1 ILE 247 HB 0.09 -0.08 0.19 -0.04 1.89 2.04 1a4qB1 ILE 247 HG12 0.15 0.06 0.02 -0.04 1.49 1.68 1a4qB1 ILE 247 HG13 0.18 -0.11 0.01 -0.04 1.21 1.25 1a4qB1 ILE 247 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 1a4qB1 ILE 247 HD13 0.06 -0.01 0.03 -0.04 0.88 0.93 1a4qB1 SER 248 H 0.00 0.54 0.20 -0.55 8.46 8.66 1a4qB1 SER 248 HA -0.05 0.20 0.63 -0.75 4.49 4.52 1a4qB1 SER 248 HB2 -0.71 -0.10 0.01 -0.04 3.95 3.11 1a4qB1 SER 248 HB3 -0.20 -0.03 -0.23 -0.04 3.93 3.43 1a4qB1 LYS 249 H 0.10 0.20 0.06 -0.55 8.42 8.22 1a4qB1 LYS 249 HA 0.08 0.24 0.68 -0.75 4.32 4.56 1a4qB1 LYS 249 HB2 0.18 -0.07 0.19 -0.04 1.87 2.13 1a4qB1 LYS 249 HB3 0.12 0.10 0.02 -0.04 1.79 1.99 1a4qB1 LYS 249 HG2 0.08 0.24 -0.04 -0.04 1.46 1.71 1a4qB1 LYS 249 HG3 0.09 -0.10 -0.02 -0.04 1.46 1.39 1a4qB1 LYS 249 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 1a4qB1 LYS 249 HD3 0.07 0.05 -0.02 -0.04 1.68 1.74 1a4qB1 LYS 249 HE2 0.04 -0.03 -0.09 -0.04 2.99 2.88 1a4qB1 LYS 249 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.92 1a4qB1 CYS 250 H 0.08 0.10 0.16 -0.55 8.50 8.29 1a4qB1 CYS 250 HA 0.13 0.03 0.64 -0.75 4.58 4.63 1a4qB1 CYS 250 HB2 -0.07 0.14 0.18 -0.04 2.97 3.17 1a4qB1 CYS 250 HB3 0.01 0.14 0.10 -0.04 2.97 3.18 1a4qB1 ARG 251 H -0.05 0.61 0.41 -0.55 8.46 8.87 1a4qB1 ARG 251 HA 0.05 0.19 0.72 -0.75 4.34 4.54 1a4qB1 ARG 251 HB2 -0.10 -0.08 -0.06 -0.04 1.90 1.62 1a4qB1 ARG 251 HB3 -0.20 -0.00 0.00 -0.04 1.80 1.56 1a4qB1 ARG 251 HG2 0.03 -0.04 -0.02 -0.04 1.67 1.60 1a4qB1 ARG 251 HG3 0.08 0.29 0.07 -0.04 1.67 2.07 1a4qB1 ARG 251 HD2 -0.17 0.03 -0.09 -0.04 3.22 2.95 1a4qB1 ARG 251 HD3 -0.83 -0.00 -0.18 -0.04 3.22 2.16 1a4qB1 PHE 252 H 0.03 0.63 0.32 -0.55 8.34 8.76 1a4qB1 PHE 252 HA -0.09 0.31 1.01 -0.75 4.62 5.11 1a4qB1 PHE 252 HB2 -0.06 -0.00 -0.01 -0.04 3.15 3.03 1a4qB1 PHE 252 HB3 0.00 0.01 -0.14 -0.04 3.06 2.89 1a4qB1 PHE 252 HD2 -0.01 -0.01 -0.36 -0.04 7.28 6.86 1a4qB1 PHE 252 HE2 -0.02 0.00 -0.26 -0.04 7.38 7.06 1a4qB1 PHE 252 HZ -0.03 -0.01 -0.23 -0.04 7.32 7.02 1a4qB1 LEU 253 H -0.10 0.63 0.30 -0.55 8.37 8.64 1a4qB1 LEU 253 HA -0.20 0.22 0.91 -0.75 4.35 4.53 1a4qB1 LEU 253 HB2 -0.18 -0.04 0.01 -0.04 1.64 1.40 1a4qB1 LEU 253 HB3 -0.21 0.01 -0.08 -0.04 1.64 1.32 1a4qB1 LEU 253 HG -0.38 -0.00 -0.21 -0.04 1.64 1.01 1a4qB1 LEU 253 HD13 -0.38 -0.01 -0.16 -0.04 0.93 0.34 1a4qB1 LEU 253 HD23 -0.76 0.03 -0.06 -0.04 0.89 0.06 1a4qB1 LYS 254 H -0.18 0.68 0.28 -0.55 8.42 8.65 1a4qB1 LYS 254 HA -0.57 0.17 0.66 -0.75 4.32 3.82 1a4qB1 LYS 254 HB2 -0.26 0.02 -0.09 -0.04 1.87 1.51 1a4qB1 LYS 254 HB3 -0.22 -0.10 0.11 -0.04 1.79 1.55 1a4qB1 LYS 254 HG2 -0.40 -0.04 -0.24 -0.04 1.46 0.75 1a4qB1 LYS 254 HG3 -1.04 0.01 -0.13 -0.04 1.46 0.26 1a4qB1 LYS 254 HD2 -0.11 0.02 -0.12 -0.04 1.69 1.44 1a4qB1 LYS 254 HD3 -0.15 -0.01 -0.16 -0.04 1.68 1.32 1a4qB1 LYS 254 HE2 -0.20 -0.03 -0.12 -0.04 2.99 2.59 1a4qB1 LYS 254 HE3 -0.12 0.02 -0.09 -0.04 2.99 2.75 1a4qB1 ILE 255 H -0.32 0.61 0.23 -0.55 8.25 8.21 1a4qB1 ILE 255 HA -0.16 0.22 0.73 -0.75 4.18 4.22 1a4qB1 ILE 255 HB -0.14 0.01 -0.06 -0.04 1.89 1.66 1a4qB1 ILE 255 HG12 -0.10 0.00 -0.40 -0.04 1.49 0.95 1a4qB1 ILE 255 HG13 -0.15 -0.08 -0.68 -0.04 1.21 0.26 1a4qB1 ILE 255 HG23 -0.10 -0.04 -0.54 -0.04 0.93 0.21 1a4qB1 ILE 255 HD13 -0.09 0.00 -0.30 -0.04 0.88 0.45 1a4qB1 ARG 256 H -0.18 0.78 0.22 -0.55 8.46 8.73 1a4qB1 ARG 256 HA -0.28 0.26 0.93 -0.75 4.34 4.49 1a4qB1 ARG 256 HB2 -0.23 -0.04 -0.11 -0.04 1.90 1.47 1a4qB1 ARG 256 HB3 -0.17 0.03 0.10 -0.04 1.80 1.72 1a4qB1 ARG 256 HG2 -0.21 -0.03 -0.08 -0.04 1.67 1.30 1a4qB1 ARG 256 HG3 -0.39 0.20 0.02 -0.04 1.67 1.46 1a4qB1 ARG 256 HD2 -0.21 -0.00 -0.08 -0.04 3.22 2.89 1a4qB1 ARG 256 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1a4qB1 GLU 257 H -0.33 0.22 0.11 -0.55 8.60 8.06 1a4qB1 GLU 257 HA -1.54 -0.01 0.26 -0.75 4.29 2.25 1a4qB1 GLU 257 HB2 -0.23 0.12 -0.09 -0.04 2.09 1.86 1a4qB1 GLU 257 HB3 -0.42 0.02 0.16 -0.04 1.99 1.71 1a4qB1 GLU 257 HG2 0.08 -0.02 0.03 -0.04 2.34 2.38 1a4qB1 GLU 257 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.21 1a4qB1 GLY 258 H -0.35 0.02 -0.43 -0.55 8.43 7.13 1a4qB1 GLY 258 HA2 -0.05 -0.03 0.01 -0.51 4.01 3.43 1a4qB1 GLY 258 HA3 -0.08 0.10 0.25 -0.51 4.01 3.78 1a4qB1 ARG 259 H -0.16 0.38 -0.40 -0.55 8.46 7.72 1a4qB1 ARG 259 HA -0.04 0.13 0.82 -0.75 4.34 4.50 1a4qB1 ARG 259 HB2 -0.09 0.09 -0.01 -0.04 1.90 1.85 1a4qB1 ARG 259 HB3 -0.04 0.04 -0.07 -0.04 1.80 1.69 1a4qB1 ARG 259 HG2 -0.01 0.09 -0.07 -0.04 1.67 1.63 1a4qB1 ARG 259 HG3 -0.05 -0.00 -0.42 -0.04 1.67 1.16 1a4qB1 ARG 259 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.09 1a4qB1 ARG 259 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 1a4qB1 ILE 260 H -0.02 0.16 0.06 -0.55 8.25 7.90 1a4qB1 ILE 260 HA -0.10 0.14 0.61 -0.75 4.18 4.07 1a4qB1 ILE 260 HB 0.03 0.02 0.14 -0.04 1.89 2.04 1a4qB1 ILE 260 HG12 -0.10 -0.01 -0.13 -0.04 1.49 1.21 1a4qB1 ILE 260 HG13 -0.03 -0.07 -0.14 -0.04 1.21 0.93 1a4qB1 ILE 260 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.72 1a4qB1 ILE 260 HD13 0.11 0.02 -0.15 -0.04 0.88 0.81 1a4qB1 ILE 261 H -0.12 0.51 0.39 -0.55 8.25 8.48 1a4qB1 ILE 261 HA -0.05 0.21 0.95 -0.75 4.18 4.53 1a4qB1 ILE 261 HB -0.08 -0.01 0.08 -0.04 1.89 1.84 1a4qB1 ILE 261 HG12 -0.17 -0.04 -0.15 -0.04 1.49 1.09 1a4qB1 ILE 261 HG13 -0.15 0.03 -0.21 -0.04 1.21 0.84 1a4qB1 ILE 261 HG23 -0.09 0.03 -0.09 -0.04 0.93 0.73 1a4qB1 ILE 261 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.57 1a4qB1 LYS 262 H -0.11 0.29 0.17 -0.55 8.42 8.22 1a4qB1 LYS 262 HA -0.04 0.09 0.44 -0.75 4.32 4.04 1a4qB1 LYS 262 HB2 -0.07 0.09 -0.18 -0.04 1.87 1.67 1a4qB1 LYS 262 HB3 -0.10 -0.10 -0.07 -0.04 1.79 1.48 1a4qB1 LYS 262 HG2 -0.07 0.20 -0.08 -0.04 1.46 1.47 1a4qB1 LYS 262 HG3 -0.03 -0.02 0.14 -0.04 1.46 1.51 1a4qB1 LYS 262 HD2 -0.02 -0.07 -0.08 -0.04 1.69 1.49 1a4qB1 LYS 262 HD3 -0.01 0.08 0.02 -0.04 1.68 1.72 1a4qB1 LYS 262 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1a4qB1 LYS 262 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1a4qB1 GLU 263 H -0.07 0.19 0.15 -0.55 8.60 8.32 1a4qB1 GLU 263 HA -0.25 0.20 0.91 -0.75 4.29 4.39 1a4qB1 GLU 263 HB2 -0.10 -0.02 0.12 -0.04 2.09 2.05 1a4qB1 GLU 263 HB3 -0.69 0.04 -0.07 -0.04 1.99 1.23 1a4qB1 GLU 263 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 1a4qB1 GLU 263 HG3 0.02 -0.06 -0.09 -0.04 2.34 2.18 1a4qB1 ILE 264 H -0.35 0.64 0.25 -0.55 8.25 8.25 1a4qB1 ILE 264 HA -0.25 0.21 0.85 -0.75 4.18 4.24 1a4qB1 ILE 264 HB 0.02 -0.10 -0.00 -0.04 1.89 1.77 1a4qB1 ILE 264 HG12 -0.04 0.27 -0.17 -0.04 1.49 1.51 1a4qB1 ILE 264 HG13 -0.07 -0.10 -0.59 -0.04 1.21 0.40 1a4qB1 ILE 264 HG23 -0.05 0.02 -0.39 -0.04 0.93 0.48 1a4qB1 ILE 264 HD13 0.13 -0.03 -0.31 -0.04 0.88 0.63 1a4qB1 PHE 265 H -0.10 0.23 0.10 -0.55 8.34 8.01 1a4qB1 PHE 265 HA 0.02 0.18 0.75 -0.75 4.62 4.82 1a4qB1 PHE 265 HB2 0.01 -0.03 0.19 -0.04 3.15 3.28 1a4qB1 PHE 265 HB3 0.00 0.08 0.06 -0.04 3.06 3.17 1a4qB1 PHE 265 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.27 1a4qB1 PHE 265 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.23 1a4qB1 PHE 265 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1a4qB1 PRO 266 HA 0.08 0.12 0.45 -0.51 4.44 4.58 1a4qB1 PRO 266 HB2 0.12 0.03 -0.26 -0.04 2.28 2.12 1a4qB1 PRO 266 HB3 0.11 -0.06 -0.26 -0.04 2.02 1.77 1a4qB1 PRO 266 HG2 0.26 0.03 -0.23 -0.04 2.03 2.04 1a4qB1 PRO 266 HG3 0.20 -0.05 -0.22 -0.04 2.03 1.93 1a4qB1 PRO 266 HD2 0.17 0.27 0.15 -0.04 3.68 4.23 1a4qB1 PRO 266 HD3 0.15 0.20 0.29 -0.04 3.65 4.25 1a4qB1 THR 267 H 0.07 0.34 0.30 -0.55 8.28 8.43 1a4qB1 THR 267 HA 0.03 0.07 0.62 -0.75 4.39 4.36 1a4qB1 THR 267 HB 0.05 0.21 0.27 -0.04 4.32 4.81 1a4qB1 THR 267 HG23 0.03 -0.05 -0.01 -0.04 1.22 1.15 1a4qB1 GLY 268 H -0.01 0.17 0.18 -0.55 8.43 8.22 1a4qB1 GLY 268 HA2 -0.09 -0.01 0.31 -0.51 4.01 3.71 1a4qB1 GLY 268 HA3 -0.11 0.22 0.84 -0.51 4.01 4.46 1a4qB1 ARG 269 H -0.15 0.81 0.27 -0.55 8.46 8.84 1a4qB1 ARG 269 HA -0.05 0.00 0.60 -0.75 4.34 4.14 1a4qB1 ARG 269 HB2 -0.13 -0.01 0.15 -0.04 1.90 1.86 1a4qB1 ARG 269 HB3 -0.11 0.02 0.09 -0.04 1.80 1.76 1a4qB1 ARG 269 HG2 -0.06 0.01 0.03 -0.04 1.67 1.61 1a4qB1 ARG 269 HG3 -0.07 0.01 0.03 -0.04 1.67 1.59 1a4qB1 ARG 269 HD2 0.01 0.02 -0.14 -0.04 3.22 3.06 1a4qB1 ARG 269 HD3 0.02 -0.16 -0.30 -0.04 3.22 2.74 1a4qB1 VAL 270 H 0.00 0.22 0.08 -0.55 8.24 8.00 1a4qB1 VAL 270 HA 0.06 0.09 0.35 -0.75 4.13 3.89 1a4qB1 VAL 270 HB 0.02 0.17 -0.31 -0.04 2.12 1.96 1a4qB1 VAL 270 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 1a4qB1 VAL 270 HG23 0.06 0.04 -0.56 -0.04 0.95 0.45 1a4qB1 GLU 271 H 0.05 0.09 -0.13 -0.55 8.60 8.06 1a4qB1 GLU 271 HA 0.09 0.08 0.05 -0.75 4.29 3.75 1a4qB1 GLU 271 HB2 0.14 0.01 0.02 -0.04 2.09 2.22 1a4qB1 GLU 271 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1a4qB1 GLU 271 HG2 0.14 0.05 -0.09 -0.04 2.34 2.41 1a4qB1 GLU 271 HG3 -0.16 0.03 -0.08 -0.04 2.34 2.09 1a4qB1 HIS 272 H 0.18 0.10 -0.38 -0.55 8.41 7.76 1a4qB1 HIS 272 HA 0.09 0.21 0.58 -0.75 4.63 4.76 1a4qB1 HIS 272 HB2 0.22 0.13 -0.27 -0.04 3.26 3.31 1a4qB1 HIS 272 HB3 0.14 -0.09 0.07 -0.04 3.20 3.27 1a4qB1 HIS 272 HD2 -0.00 0.11 -0.13 -0.04 6.97 6.90 1a4qB1 HIS 272 HE1 -0.08 0.05 -0.12 -0.04 7.75 7.56 1a4qB1 THR 273 H -0.09 0.55 0.18 -0.55 8.28 8.38 1a4qB1 THR 273 HA 0.10 0.20 0.78 -0.75 4.39 4.71 1a4qB1 THR 273 HB 0.05 -0.08 0.06 -0.04 4.32 4.30 1a4qB1 THR 273 HG23 0.08 -0.00 -0.21 -0.04 1.22 1.05 1a4qB1 GLU 274 H 0.06 0.50 0.27 -0.55 8.60 8.88 1a4qB1 GLU 274 HA -0.01 0.14 0.82 -0.75 4.29 4.48 1a4qB1 GLU 274 HB2 0.05 0.01 -0.13 -0.04 2.09 1.98 1a4qB1 GLU 274 HB3 0.03 -0.01 -0.08 -0.04 1.99 1.89 1a4qB1 GLU 274 HG2 0.13 -0.03 -0.24 -0.04 2.34 2.15 1a4qB1 GLU 274 HG3 0.15 -0.00 -0.19 -0.04 2.34 2.26 1a4qB1 GLU 275 H -0.00 0.14 -0.01 -0.55 8.60 8.18 1a4qB1 GLU 275 HA -0.02 0.10 0.29 -0.75 4.29 3.92 1a4qB1 GLU 275 HB2 -0.05 -0.03 -0.24 -0.04 2.09 1.73 1a4qB1 GLU 275 HB3 -0.09 0.12 0.21 -0.04 1.99 2.19 1a4qB1 GLU 275 HG2 0.06 0.16 0.05 -0.04 2.34 2.56 1a4qB1 GLU 275 HG3 0.04 -0.12 -0.03 -0.04 2.34 2.19 1a4qB1 CYS 276 H -0.03 -0.07 -0.21 -0.55 8.50 7.65 1a4qB1 CYS 276 HA 0.02 0.17 0.35 -0.75 4.58 4.36 1a4qB1 CYS 276 HB2 -0.02 -0.10 -0.04 -0.04 2.97 2.76 1a4qB1 CYS 276 HB3 0.07 -0.01 -0.24 -0.04 2.97 2.76 1a4qB1 THR 277 H 0.07 0.61 0.35 -0.55 8.28 8.76 1a4qB1 THR 277 HA 0.10 0.06 0.84 -0.75 4.39 4.63 1a4qB1 THR 277 HB 0.20 0.00 0.44 -0.04 4.32 4.92 1a4qB1 THR 277 HG23 0.22 -0.03 0.29 -0.04 1.22 1.65 1a4qB1 CYS 278 H 0.08 0.27 0.16 -0.55 8.50 8.46 1a4qB1 CYS 278 HA 0.14 0.31 1.05 -0.75 4.58 5.32 1a4qB1 CYS 278 HB2 0.03 0.06 0.01 -0.04 2.97 3.03 1a4qB1 CYS 278 HB3 0.00 -0.02 -0.07 -0.04 2.97 2.85 1a4qB1 GLY 279 H 0.04 0.61 0.39 -0.55 8.43 8.93 1a4qB1 GLY 279 HA2 -0.08 0.10 0.47 -0.51 4.01 3.98 1a4qB1 GLY 279 HA3 0.05 0.02 0.39 -0.51 4.01 3.97 1a4qB1 PHE 280 H 0.11 0.17 0.18 -0.55 8.34 8.25 1a4qB1 PHE 280 HA -0.17 0.16 0.89 -0.75 4.62 4.75 1a4qB1 PHE 280 HB2 -0.07 -0.04 0.16 -0.04 3.15 3.16 1a4qB1 PHE 280 HB3 -0.11 0.06 -0.02 -0.04 3.06 2.95 1a4qB1 PHE 280 HD2 -0.06 0.06 -0.04 -0.04 7.28 7.20 1a4qB1 PHE 280 HE2 -0.06 -0.01 -0.16 -0.04 7.38 7.11 1a4qB1 PHE 280 HZ -0.01 -0.01 -0.58 -0.04 7.32 6.68 1a4qB1 ALA 281 H -0.21 0.61 0.44 -0.55 8.40 8.69 1a4qB1 ALA 281 HA -0.57 0.10 0.76 -0.75 4.34 3.87 1a4qB1 ALA 281 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 1a4qB1 SER 282 H 0.02 0.42 0.22 -0.55 8.46 8.57 1a4qB1 SER 282 HA -0.02 0.19 0.34 -0.75 4.49 4.25 1a4qB1 SER 282 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1a4qB1 SER 282 HB3 -0.01 0.24 -0.11 -0.04 3.93 4.00 1a4qB1 ASN 283 H -0.02 0.21 0.12 -0.55 8.53 8.29 1a4qB1 ASN 283 HA -0.09 0.16 0.49 -0.75 4.76 4.56 1a4qB1 ASN 283 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.93 1a4qB1 ASN 283 HB3 -0.00 0.03 0.06 -0.04 2.79 2.84 1a4qB1 ASN 283 HD21 -0.06 0.10 0.02 -0.04 7.03 7.05 1a4qB1 ASN 283 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.64 1a4qB1 LYS 284 H 0.01 -0.04 -0.38 -0.55 8.42 7.46 1a4qB1 LYS 284 HA 0.00 0.25 0.83 -0.75 4.32 4.65 1a4qB1 LYS 284 HB2 -0.02 0.04 -0.11 -0.04 1.87 1.75 1a4qB1 LYS 284 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 1a4qB1 LYS 284 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.30 1a4qB1 LYS 284 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 1a4qB1 LYS 284 HD2 -0.00 0.04 -0.13 -0.04 1.69 1.56 1a4qB1 LYS 284 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 1a4qB1 LYS 284 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1a4qB1 LYS 284 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1a4qB1 THR 285 H 0.02 0.08 -0.10 -0.55 8.28 7.73 1a4qB1 THR 285 HA -0.09 0.38 1.20 -0.75 4.39 5.12 1a4qB1 THR 285 HB -0.04 -0.10 0.03 -0.04 4.32 4.16 1a4qB1 THR 285 HG23 -0.07 0.02 -0.24 -0.04 1.22 0.88 1a4qB1 ILE 286 H -0.22 0.59 0.33 -0.55 8.25 8.40 1a4qB1 ILE 286 HA -0.31 0.20 0.94 -0.75 4.18 4.25 1a4qB1 ILE 286 HB -0.40 -0.05 0.07 -0.04 1.89 1.48 1a4qB1 ILE 286 HG12 -1.10 0.02 -0.17 -0.04 1.49 0.19 1a4qB1 ILE 286 HG13 -0.56 -0.08 -0.20 -0.04 1.21 0.33 1a4qB1 ILE 286 HG23 -0.23 -0.00 -0.20 -0.04 0.93 0.46 1a4qB1 ILE 286 HD13 -0.63 0.01 -0.12 -0.04 0.88 0.11 1a4qB1 GLU 287 H 0.00 0.59 0.37 -0.55 8.60 9.01 1a4qB1 GLU 287 HA -0.13 0.36 1.00 -0.75 4.29 4.78 1a4qB1 GLU 287 HB2 0.52 -0.04 0.00 -0.04 2.09 2.53 1a4qB1 GLU 287 HB3 -0.19 0.07 0.04 -0.04 1.99 1.87 1a4qB1 GLU 287 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1a4qB1 GLU 287 HG3 0.07 -0.13 -0.27 -0.04 2.34 1.96 1a4qB1 CYS 288 H -0.41 0.50 0.32 -0.55 8.50 8.36 1a4qB1 CYS 288 HA 0.14 0.39 1.06 -0.75 4.58 5.42 1a4qB1 CYS 288 HB2 0.02 -0.11 -0.12 -0.04 2.97 2.72 1a4qB1 CYS 288 HB3 0.07 0.02 -0.28 -0.04 2.97 2.74 1a4qB1 ALA 289 H -0.00 0.63 0.34 -0.55 8.40 8.82 1a4qB1 ALA 289 HA -0.13 0.16 0.87 -0.75 4.34 4.48 1a4qB1 ALA 289 HB3 -0.22 0.01 0.10 -0.04 1.41 1.26 1a4qB1 CYS 290 H 0.03 0.64 0.21 -0.55 8.50 8.84 1a4qB1 CYS 290 HA 0.02 0.23 0.89 -0.75 4.58 4.97 1a4qB1 CYS 290 HB2 0.06 0.00 -0.05 -0.04 2.97 2.94 1a4qB1 CYS 290 HB3 0.04 0.12 0.04 -0.04 2.97 3.13 1a4qB1 ARG 291 H 0.03 0.64 0.26 -0.55 8.46 8.84 1a4qB1 ARG 291 HA 0.02 0.21 0.90 -0.75 4.34 4.72 1a4qB1 ARG 291 HB2 -0.02 0.12 -0.12 -0.04 1.90 1.84 1a4qB1 ARG 291 HB3 0.02 -0.11 -0.09 -0.04 1.80 1.58 1a4qB1 ARG 291 HG2 0.03 -0.06 -0.55 -0.04 1.67 1.06 1a4qB1 ARG 291 HG3 -0.00 0.05 -0.09 -0.04 1.67 1.58 1a4qB1 ARG 291 HD2 -0.03 -0.06 -0.52 -0.04 3.22 2.56 1a4qB1 ARG 291 HD3 0.02 -0.08 -0.28 -0.04 3.22 2.84 1a4qB1 ASP 292 H 0.02 0.39 0.17 -0.55 8.40 8.44 1a4qB1 ASP 292 HA 0.23 0.08 0.82 -0.75 4.63 5.00 1a4qB1 ASP 292 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 1a4qB1 ASP 292 HB3 -0.00 0.28 0.23 -0.04 2.70 3.17 1a4qB1 ASN 293 H -0.18 0.09 -0.02 -0.55 8.53 7.88 1a4qB1 ASN 293 HA -0.10 0.48 0.38 -0.75 4.76 4.77 1a4qB1 ASN 293 HB2 0.10 -0.09 -0.10 -0.04 2.88 2.76 1a4qB1 ASN 293 HB3 0.02 0.16 0.06 -0.04 2.79 2.99 1a4qB1 ASN 293 HD21 -0.01 -0.11 -0.00 -0.04 7.03 6.87 1a4qB1 ASN 293 HD22 -0.01 0.29 0.02 -0.04 7.74 8.00 1a4qB1 SER 294 H -0.77 -0.12 -0.20 -0.55 8.46 6.83 1a4qB1 SER 294 HA -0.38 0.13 0.96 -0.75 4.49 4.44 1a4qB1 SER 294 HB2 -0.78 0.06 -0.26 -0.04 3.95 2.93 1a4qB1 SER 294 HB3 -1.49 -0.04 -0.03 -0.04 3.93 2.32 1a4qB1 TYR 295 H -0.32 -0.03 -0.01 -0.55 8.29 7.38 1a4qB1 TYR 295 HA -0.08 0.16 0.71 -0.75 4.56 4.59 1a4qB1 TYR 295 HB2 -0.06 0.02 -0.01 -0.04 3.06 2.96 1a4qB1 TYR 295 HB3 -0.06 -0.03 -0.01 -0.04 2.98 2.84 1a4qB1 TYR 295 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.96 1a4qB1 TYR 295 HE2 0.04 0.04 -0.17 -0.04 6.85 6.71 1a4qB1 THR 296 H -0.02 0.19 0.09 -0.55 8.28 7.99 1a4qB1 THR 296 HA -0.06 0.20 0.62 -0.75 4.39 4.40 1a4qB1 THR 296 HB -0.00 -0.09 -0.19 -0.04 4.32 3.99 1a4qB1 THR 296 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1a4qB1 ALA 297 H -0.13 0.18 0.10 -0.55 8.40 8.00 1a4qB1 ALA 297 HA -0.04 0.24 0.66 -0.75 4.34 4.45 1a4qB1 ALA 297 HB3 -0.10 0.06 0.06 -0.04 1.41 1.39 1a4qB1 LYS 298 H -0.10 0.05 0.05 -0.55 8.42 7.87 1a4qB1 LYS 298 HA 0.06 0.03 0.72 -0.75 4.32 4.37 1a4qB1 LYS 298 HB2 -0.03 -0.08 0.03 -0.04 1.87 1.76 1a4qB1 LYS 298 HB3 0.02 0.09 0.03 -0.04 1.79 1.90 1a4qB1 LYS 298 HG2 0.07 0.03 -0.01 -0.04 1.46 1.52 1a4qB1 LYS 298 HG3 -0.24 -0.09 0.02 -0.04 1.46 1.11 1a4qB1 LYS 298 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.53 1a4qB1 LYS 298 HD3 0.01 0.20 -0.02 -0.04 1.68 1.83 1a4qB1 LYS 298 HE2 0.08 -0.02 -0.08 -0.04 2.99 2.92 1a4qB1 LYS 298 HE3 -0.19 -0.13 -0.08 -0.04 2.99 2.56 1a4qB1 ARG 299 H 0.02 0.06 0.15 -0.55 8.46 8.14 1a4qB1 ARG 299 HA 0.04 0.21 0.70 -0.75 4.34 4.54 1a4qB1 ARG 299 HB2 0.03 -0.14 0.17 -0.04 1.90 1.92 1a4qB1 ARG 299 HB3 0.05 0.06 0.12 -0.04 1.80 1.98 1a4qB1 ARG 299 HG2 0.02 0.11 0.02 -0.04 1.67 1.77 1a4qB1 ARG 299 HG3 -0.00 -0.18 0.04 -0.04 1.67 1.49 1a4qB1 ARG 299 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.09 1a4qB1 ARG 299 HD3 0.03 0.08 -0.09 -0.04 3.22 3.20 1a4qB1 PRO 300 HA 0.11 0.03 0.41 -0.51 4.44 4.48 1a4qB1 PRO 300 HB2 0.09 -0.10 -0.08 -0.04 2.28 2.15 1a4qB1 PRO 300 HB3 0.10 0.03 -0.08 -0.04 2.02 2.02 1a4qB1 PRO 300 HG2 0.11 0.19 -0.03 -0.04 2.03 2.25 1a4qB1 PRO 300 HG3 0.08 0.02 -0.04 -0.04 2.03 2.05 1a4qB1 PRO 300 HD2 0.07 0.04 -0.32 -0.04 3.68 3.43 1a4qB1 PRO 300 HD3 0.05 0.32 0.14 -0.04 3.65 4.12 1a4qB1 PHE 301 H 0.32 0.55 0.22 -0.55 8.34 8.87 1a4qB1 PHE 301 HA 0.10 0.37 0.98 -0.75 4.62 5.32 1a4qB1 PHE 301 HB2 0.14 0.05 -0.04 -0.04 3.15 3.25 1a4qB1 PHE 301 HB3 0.57 -0.00 0.07 -0.04 3.06 3.65 1a4qB1 PHE 301 HD2 -0.10 -0.03 -0.17 -0.04 7.28 6.94 1a4qB1 PHE 301 HE2 -0.32 -0.03 -0.11 -0.04 7.38 6.88 1a4qB1 PHE 301 HZ 0.12 -0.04 -0.09 -0.04 7.32 7.27 1a4qB1 VAL 302 H -0.18 0.48 0.24 -0.55 8.24 8.23 1a4qB1 VAL 302 HA 0.26 0.22 0.83 -0.75 4.13 4.69 1a4qB1 VAL 302 HB -0.02 -0.10 -0.04 -0.04 2.12 1.91 1a4qB1 VAL 302 HG13 -0.15 -0.01 -0.33 -0.04 0.97 0.44 1a4qB1 VAL 302 HG23 0.21 0.02 -0.21 -0.04 0.95 0.92 1a4qB1 LYS 303 H 0.30 0.66 0.36 -0.55 8.42 9.20 1a4qB1 LYS 303 HA -0.09 0.23 0.90 -0.75 4.32 4.61 1a4qB1 LYS 303 HB2 -0.04 -0.03 0.16 -0.04 1.87 1.92 1a4qB1 LYS 303 HB3 -0.14 -0.03 0.00 -0.04 1.79 1.58 1a4qB1 LYS 303 HG2 -0.13 0.04 -0.02 -0.04 1.46 1.31 1a4qB1 LYS 303 HG3 -0.42 0.03 -0.24 -0.04 1.46 0.79 1a4qB1 LYS 303 HD2 -1.26 -0.02 -0.05 -0.04 1.69 0.32 1a4qB1 LYS 303 HD3 -0.46 -0.01 -0.05 -0.04 1.68 1.11 1a4qB1 LYS 303 HE2 -0.65 0.04 -0.06 -0.04 2.99 2.28 1a4qB1 LYS 303 HE3 -2.76 0.03 -0.10 -0.04 2.99 0.12 1a4qB1 LEU 304 H -0.17 0.86 0.28 -0.55 8.37 8.80 1a4qB1 LEU 304 HA -0.19 0.17 1.00 -0.75 4.35 4.58 1a4qB1 LEU 304 HB2 -0.54 -0.03 -0.18 -0.04 1.64 0.85 1a4qB1 LEU 304 HB3 -0.40 -0.08 0.07 -0.04 1.64 1.18 1a4qB1 LEU 304 HG -0.40 0.05 -0.28 -0.04 1.64 0.96 1a4qB1 LEU 304 HD13 -0.76 -0.01 -0.23 -0.04 0.93 -0.11 1a4qB1 LEU 304 HD23 -0.44 0.00 -0.50 -0.04 0.89 -0.09 1a4qB1 ASN 305 H -0.11 0.70 0.30 -0.55 8.53 8.88 1a4qB1 ASN 305 HA -0.09 0.24 0.75 -0.75 4.76 4.91 1a4qB1 ASN 305 HB2 -0.03 0.05 0.05 -0.04 2.88 2.91 1a4qB1 ASN 305 HB3 -0.04 -0.06 0.21 -0.04 2.79 2.87 1a4qB1 ASN 305 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1a4qB1 ASN 305 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 1a4qB1 VAL 306 H -0.11 0.74 0.34 -0.55 8.24 8.66 1a4qB1 VAL 306 HA -0.19 0.06 0.33 -0.75 4.13 3.58 1a4qB1 VAL 306 HB -0.06 0.06 -0.03 -0.04 2.12 2.05 1a4qB1 VAL 306 HG13 0.06 0.02 -0.10 -0.04 0.97 0.90 1a4qB1 VAL 306 HG23 -0.55 -0.00 -0.14 -0.04 0.95 0.22 1a4qB1 GLU 307 H -0.02 0.06 -0.07 -0.55 8.60 8.02 1a4qB1 GLU 307 HA 0.02 0.19 0.57 -0.75 4.29 4.31 1a4qB1 GLU 307 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.04 1a4qB1 GLU 307 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1a4qB1 GLU 307 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 1a4qB1 GLU 307 HG3 -0.00 -0.06 0.10 -0.04 2.34 2.33 1a4qB1 THR 308 H -0.01 0.00 -0.17 -0.55 8.28 7.55 1a4qB1 THR 308 HA 0.01 0.23 0.74 -0.75 4.39 4.62 1a4qB1 THR 308 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1a4qB1 THR 308 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 1a4qB1 ASP 309 H -0.00 0.15 -0.29 -0.55 8.40 7.71 1a4qB1 ASP 309 HA 0.02 0.04 0.22 -0.75 4.63 4.16 1a4qB1 ASP 309 HB2 0.02 0.14 -0.10 -0.04 2.71 2.73 1a4qB1 ASP 309 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 1a4qB1 THR 310 H -0.03 0.18 -0.00 -0.55 8.28 7.88 1a4qB1 THR 310 HA -0.00 0.21 0.74 -0.75 4.39 4.58 1a4qB1 THR 310 HB 0.02 0.03 0.01 -0.04 4.32 4.34 1a4qB1 THR 310 HG23 0.02 0.07 -0.21 -0.04 1.22 1.06 1a4qB1 ALA 311 H 0.00 0.33 0.12 -0.55 8.40 8.30 1a4qB1 ALA 311 HA -0.06 0.24 0.94 -0.75 4.34 4.71 1a4qB1 ALA 311 HB3 -0.17 0.01 -0.19 -0.04 1.41 1.01 1a4qB1 GLU 312 H 0.14 0.63 0.35 -0.55 8.60 9.18 1a4qB1 GLU 312 HA 0.09 0.18 0.82 -0.75 4.29 4.63 1a4qB1 GLU 312 HB2 0.17 -0.02 -0.09 -0.04 2.09 2.11 1a4qB1 GLU 312 HB3 0.53 -0.02 0.07 -0.04 1.99 2.52 1a4qB1 GLU 312 HG2 -0.21 0.07 -0.20 -0.04 2.34 1.96 1a4qB1 GLU 312 HG3 -0.02 -0.01 -0.12 -0.04 2.34 2.14 1a4qB1 ILE 313 H -0.00 0.57 0.32 -0.55 8.25 8.58 1a4qB1 ILE 313 HA 0.28 0.32 1.03 -0.75 4.18 5.06 1a4qB1 ILE 313 HB 0.03 0.06 -0.12 -0.04 1.89 1.82 1a4qB1 ILE 313 HG12 0.17 -0.02 -0.28 -0.04 1.49 1.32 1a4qB1 ILE 313 HG13 0.12 -0.12 -0.41 -0.04 1.21 0.76 1a4qB1 ILE 313 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.72 1a4qB1 ILE 313 HD13 0.14 0.00 -0.22 -0.04 0.88 0.76 1a4qB1 ARG 314 H 0.03 0.65 0.32 -0.55 8.46 8.90 1a4qB1 ARG 314 HA -0.36 0.03 0.62 -0.75 4.34 3.87 1a4qB1 ARG 314 HB2 -2.30 0.01 -0.02 -0.04 1.90 -0.46 1a4qB1 ARG 314 HB3 -0.65 0.08 0.11 -0.04 1.80 1.30 1a4qB1 ARG 314 HG2 -1.96 -0.07 -0.40 -0.04 1.67 -0.80 1a4qB1 ARG 314 HG3 -1.42 -0.03 -0.06 -0.04 1.67 0.12 1a4qB1 ARG 314 HD2 -0.41 0.00 0.05 -0.04 3.22 2.82 1a4qB1 ARG 314 HD3 -0.44 0.03 0.27 -0.04 3.22 3.03 1a4qB1 LEU 315 H -0.14 0.08 0.08 -0.55 8.37 7.85 1a4qB1 LEU 315 HA 0.06 0.08 0.49 -0.75 4.35 4.23 1a4qB1 LEU 315 HB2 -0.04 0.02 -0.03 -0.04 1.64 1.56 1a4qB1 LEU 315 HB3 0.00 0.17 -0.09 -0.04 1.64 1.69 1a4qB1 LEU 315 HG -0.04 -0.17 -0.02 -0.04 1.64 1.38 1a4qB1 LEU 315 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.73 1a4qB1 LEU 315 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 1a4qB1 MET 316 H 0.11 0.48 0.17 -0.55 8.47 8.68 1a4qB1 MET 316 HA 0.06 0.07 0.47 -0.75 4.52 4.36 1a4qB1 MET 316 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 1a4qB1 MET 316 HB3 -0.11 -0.08 0.05 -0.04 2.03 1.84 1a4qB1 MET 316 HG2 -0.06 -0.09 0.01 -0.04 2.63 2.44 1a4qB1 MET 316 HG3 0.21 0.25 0.05 -0.04 2.56 3.03 1a4qB1 MET 316 HE3 -0.58 -0.02 -0.02 -0.04 2.10 1.44 1a4qB1 CYS 317 H -0.01 0.52 0.21 -0.55 8.50 8.67 1a4qB1 CYS 317 HA 0.03 0.25 0.50 -0.75 4.58 4.59 1a4qB1 CYS 317 HB2 0.03 0.18 -0.27 -0.04 2.97 2.87 1a4qB1 CYS 317 HB3 -0.00 -0.06 -0.66 -0.04 2.97 2.21 1a4qB1 THR 318 H -0.08 -0.03 -0.18 -0.55 8.28 7.44 1a4qB1 THR 318 HA -0.09 0.07 0.17 -0.75 4.39 3.79 1a4qB1 THR 318 HB -0.17 0.01 0.03 -0.04 4.32 4.15 1a4qB1 THR 318 HG23 -0.24 -0.00 -0.16 -0.04 1.22 0.78 1a4qB1 GLU 319 H -0.14 0.49 0.07 -0.55 8.60 8.49 1a4qB1 GLU 319 HA -0.31 0.14 0.64 -0.75 4.29 4.01 1a4qB1 GLU 319 HB2 -0.22 -0.15 0.14 -0.04 2.09 1.82 1a4qB1 GLU 319 HB3 -0.10 0.13 0.18 -0.04 1.99 2.16 1a4qB1 GLU 319 HG2 -0.11 0.18 0.03 -0.04 2.34 2.40 1a4qB1 GLU 319 HG3 -0.20 -0.08 -0.10 -0.04 2.34 1.93 1a4qB1 THR 320 H -0.32 0.05 -0.40 -0.55 8.28 7.07 1a4qB1 THR 320 HA -0.44 0.06 0.46 -0.75 4.39 3.72 1a4qB1 THR 320 HB -0.40 0.02 0.11 -0.04 4.32 4.01 1a4qB1 THR 320 HG23 -0.79 0.04 -0.12 -0.04 1.22 0.31 1a4qB1 TYR 321 H -0.80 0.20 0.07 -0.55 8.29 7.21 1a4qB1 TYR 321 HA -0.12 -0.01 0.25 -0.75 4.56 3.92 1a4qB1 TYR 321 HB2 -0.07 0.04 0.08 -0.04 3.06 3.06 1a4qB1 TYR 321 HB3 -0.07 0.20 -0.07 -0.04 2.98 3.00 1a4qB1 TYR 321 HD2 -0.06 0.12 -0.12 -0.04 7.15 7.05 1a4qB1 TYR 321 HE2 -0.05 0.14 -0.01 -0.04 6.85 6.90 1a4qB1 LEU 322 H -0.02 0.01 0.25 -0.55 8.37 8.06 1a4qB1 LEU 322 HA -0.08 0.13 0.59 -0.75 4.35 4.23 1a4qB1 LEU 322 HB2 -0.06 -0.06 0.11 -0.04 1.64 1.59 1a4qB1 LEU 322 HB3 -0.02 0.05 0.09 -0.04 1.64 1.71 1a4qB1 LEU 322 HG -0.27 0.18 -0.01 -0.04 1.64 1.49 1a4qB1 LEU 322 HD13 -0.42 -0.03 -0.02 -0.04 0.93 0.43 1a4qB1 LEU 322 HD23 -0.20 -0.01 -0.24 -0.04 0.89 0.40 1a4qB1 ASP 323 H 0.02 0.27 -0.04 -0.55 8.40 8.10 1a4qB1 ASP 323 HA 0.00 0.06 0.58 -0.75 4.63 4.52 1a4qB1 ASP 323 HB2 0.00 -0.05 0.01 -0.04 2.71 2.63 1a4qB1 ASP 323 HB3 -0.01 0.17 0.07 -0.04 2.70 2.89 1a4qB1 THR 324 H -0.01 0.13 0.05 -0.55 8.28 7.89 1a4qB1 THR 324 HA -0.02 0.18 0.37 -0.75 4.39 4.17 1a4qB1 THR 324 HB -0.05 -0.10 -0.10 -0.04 4.32 4.03 1a4qB1 THR 324 HG23 -0.05 0.04 -0.49 -0.04 1.22 0.67 1a4qB1 PRO 325 HA -0.03 0.39 0.46 -0.51 4.44 4.75 1a4qB1 PRO 325 HB2 -0.03 -0.07 0.05 -0.04 2.28 2.19 1a4qB1 PRO 325 HB3 -0.04 -0.07 0.18 -0.04 2.02 2.05 1a4qB1 PRO 325 HG2 -0.04 0.26 -0.14 -0.04 2.03 2.07 1a4qB1 PRO 325 HG3 -0.04 -0.10 0.05 -0.04 2.03 1.89 1a4qB1 PRO 325 HD2 -0.05 0.11 0.13 -0.04 3.68 3.83 1a4qB1 PRO 325 HD3 -0.05 -0.05 0.14 -0.04 3.65 3.64 1a4qB1 ARG 326 H -0.01 0.33 0.23 -0.55 8.46 8.46 1a4qB1 ARG 326 HA -0.02 0.15 0.45 -0.75 4.34 4.17 1a4qB1 ARG 326 HB2 0.13 -0.05 0.06 -0.04 1.90 2.00 1a4qB1 ARG 326 HB3 0.04 0.22 -0.16 -0.04 1.80 1.85 1a4qB1 ARG 326 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 1a4qB1 ARG 326 HG3 0.04 -0.17 -0.09 -0.04 1.67 1.41 1a4qB1 ARG 326 HD2 0.06 -0.11 -0.01 -0.04 3.22 3.11 1a4qB1 ARG 326 HD3 0.03 0.30 -0.10 -0.04 3.22 3.41 1a4qB1 PRO 327 HA 0.02 0.02 0.67 -0.51 4.44 4.64 1a4qB1 PRO 327 HB2 0.02 -0.07 0.06 -0.04 2.28 2.25 1a4qB1 PRO 327 HB3 -0.03 -0.04 -0.05 -0.04 2.02 1.87 1a4qB1 PRO 327 HG2 0.05 0.09 -0.15 -0.04 2.03 1.97 1a4qB1 PRO 327 HG3 -0.17 -0.03 -0.01 -0.04 2.03 1.78 1a4qB1 PRO 327 HD2 -0.07 0.11 0.15 -0.04 3.68 3.83 1a4qB1 PRO 327 HD3 -0.09 0.38 0.07 -0.04 3.65 3.97 1a4qB1 ASP 328 H 0.05 0.02 0.11 -0.55 8.40 8.03 1a4qB1 ASP 328 HA 0.04 0.07 0.36 -0.75 4.63 4.34 1a4qB1 ASP 328 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 1a4qB1 ASP 328 HB3 0.02 0.07 0.05 -0.04 2.70 2.79 1a4qB1 ASP 329 H -0.03 0.06 0.18 -0.55 8.40 8.06 1a4qB1 ASP 329 HA -0.42 0.21 0.55 -0.75 4.63 4.22 1a4qB1 ASP 329 HB2 -0.10 -0.09 0.14 -0.04 2.71 2.62 1a4qB1 ASP 329 HB3 -0.23 -0.02 -0.05 -0.04 2.70 2.36 1a4qB1 GLY 330 H -0.43 0.38 0.34 -0.55 8.43 8.17 1a4qB1 GLY 330 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 1a4qB1 GLY 330 HA3 -0.03 0.03 0.33 -0.51 4.01 3.83 1a4qB1 SER 331 H 0.22 0.50 -0.32 -0.55 8.46 8.32 1a4qB1 SER 331 HA 0.05 0.07 0.47 -0.75 4.49 4.32 1a4qB1 SER 331 HB2 0.03 -0.10 0.07 -0.04 3.95 3.92 1a4qB1 SER 331 HB3 0.06 -0.00 -0.05 -0.04 3.93 3.89 1a4qB1 ILE 332 H 0.20 0.12 -0.20 -0.55 8.25 7.82 1a4qB1 ILE 332 HA -0.05 -0.06 0.64 -0.75 4.18 3.96 1a4qB1 ILE 332 HB -0.11 0.06 0.07 -0.04 1.89 1.87 1a4qB1 ILE 332 HG12 -0.23 -0.21 0.04 -0.04 1.49 1.05 1a4qB1 ILE 332 HG13 -0.38 -0.09 -0.01 -0.04 1.21 0.69 1a4qB1 ILE 332 HG23 -0.11 0.05 -0.26 -0.04 0.93 0.57 1a4qB1 ILE 332 HD13 -0.83 0.09 -0.03 -0.04 0.88 0.07 1a4qB1 THR 333 H -0.01 0.07 0.18 -0.55 8.28 7.97 1a4qB1 THR 333 HA 0.01 0.12 0.59 -0.75 4.39 4.35 1a4qB1 THR 333 HB -0.00 0.07 0.14 -0.04 4.32 4.48 1a4qB1 THR 333 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.10 1a4qB1 GLY 334 H -0.00 0.04 0.13 -0.55 8.43 8.04 1a4qB1 GLY 334 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.74 1a4qB1 GLY 334 HA3 -0.02 0.10 0.53 -0.51 4.01 4.12 1a4qB1 PRO 335 HA -0.01 0.10 0.42 -0.51 4.44 4.45 1a4qB1 PRO 335 HB2 -0.02 -0.04 0.08 -0.04 2.28 2.25 1a4qB1 PRO 335 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1a4qB1 PRO 335 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.91 1a4qB1 PRO 335 HG3 -0.03 0.04 0.04 -0.04 2.03 2.05 1a4qB1 PRO 335 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 1a4qB1 PRO 335 HD3 -0.02 0.09 0.16 -0.04 3.65 3.84 1a4qB1 CYS 336 H -0.01 0.07 0.14 -0.55 8.50 8.15 1a4qB1 CYS 336 HA -0.00 0.20 0.22 -0.75 4.58 4.24 1a4qB1 CYS 336 HB2 -0.01 -0.14 0.16 -0.04 2.97 2.93 1a4qB1 CYS 336 HB3 -0.00 0.19 -0.00 -0.04 2.97 3.11 1a4qB1 GLU 337 H -0.04 -0.06 -0.28 -0.55 8.60 7.68 1a4qB1 GLU 337 HA -0.06 0.13 0.33 -0.75 4.29 3.94 1a4qB1 GLU 337 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.05 1a4qB1 GLU 337 HB3 -0.08 -0.04 0.05 -0.04 1.99 1.88 1a4qB1 GLU 337 HG2 -0.05 0.08 -0.31 -0.04 2.34 2.01 1a4qB1 GLU 337 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.14 1a4qB1 SER 338 H -0.04 0.55 -0.44 -0.55 8.46 7.99 1a4qB1 SER 338 HA -0.05 -0.12 0.33 -0.75 4.49 3.90 1a4qB1 SER 338 HB2 -0.05 0.15 -0.12 -0.04 3.95 3.90 1a4qB1 SER 338 HB3 -0.05 -0.17 -0.02 -0.04 3.93 3.65 1a4qB1 ASN 339 H -0.06 0.00 0.18 -0.55 8.53 8.11 1a4qB1 ASN 339 HA -0.06 0.08 0.36 -0.75 4.76 4.39 1a4qB1 ASN 339 HB2 -0.04 -0.13 0.17 -0.04 2.88 2.84 1a4qB1 ASN 339 HB3 -0.01 0.46 0.05 -0.04 2.79 3.25 1a4qB1 ASN 339 HD21 -0.17 -0.08 -0.01 -0.04 7.03 6.73 1a4qB1 ASN 339 HD22 -0.08 -0.00 0.03 -0.04 7.74 7.65 1a4qB1 GLY 340 H -0.07 -0.07 -0.05 -0.55 8.43 7.70 1a4qB1 GLY 340 HA2 -0.08 -0.07 0.33 -0.51 4.01 3.68 1a4qB1 GLY 340 HA3 -0.15 0.13 0.55 -0.51 4.01 4.04 1a4qB1 ASP 341 H -0.10 0.08 0.12 -0.55 8.40 7.95 1a4qB1 ASP 341 HA -0.05 0.03 0.39 -0.75 4.63 4.25 1a4qB1 ASP 341 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 1a4qB1 ASP 341 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 1a4qB1 LYS 342 H -0.04 0.06 0.09 -0.55 8.42 7.98 1a4qB1 LYS 342 HA -0.04 -0.04 0.21 -0.75 4.32 3.70 1a4qB1 LYS 342 HB2 -0.04 0.13 -0.35 -0.04 1.87 1.57 1a4qB1 LYS 342 HB3 -0.03 0.06 -0.10 -0.04 1.79 1.68 1a4qB1 LYS 342 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 1a4qB1 LYS 342 HG3 -0.03 -0.13 -0.13 -0.04 1.46 1.13 1a4qB1 LYS 342 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 1a4qB1 LYS 342 HD3 -0.01 -0.05 -0.18 -0.04 1.68 1.39 1a4qB1 LYS 342 HE2 -0.01 0.07 -0.18 -0.04 2.99 2.83 1a4qB1 LYS 342 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1a4qB1 GLY 343 H -0.05 -0.06 -0.28 -0.55 8.43 7.49 1a4qB1 GLY 343 HA2 -0.07 0.12 -0.26 -0.51 4.01 3.30 1a4qB1 GLY 343 HA3 -0.05 0.08 -0.42 -0.51 4.01 3.11 1a4qB1 ARG 344 H -0.06 -0.18 -0.21 -0.55 8.46 7.46 1a4qB1 ARG 344 HA -0.14 0.20 0.29 -0.75 4.34 3.93 1a4qB1 ARG 344 HB2 -0.07 -0.08 0.09 -0.04 1.90 1.80 1a4qB1 ARG 344 HB3 -0.06 -0.10 0.03 -0.04 1.80 1.63 1a4qB1 ARG 344 HG2 -0.06 -0.14 0.03 -0.04 1.67 1.46 1a4qB1 ARG 344 HG3 -0.09 0.09 0.16 -0.04 1.67 1.79 1a4qB1 ARG 344 HD2 -0.14 -0.03 0.16 -0.04 3.22 3.17 1a4qB1 ARG 344 HD3 -0.14 0.28 0.16 -0.04 3.22 3.48 1a4qB1 GLY 345 H -0.10 0.59 0.32 -0.55 8.43 8.69 1a4qB1 GLY 345 HA2 -0.05 -0.12 0.41 -0.51 4.01 3.74 1a4qB1 GLY 345 HA3 -0.05 0.08 0.71 -0.51 4.01 4.24 1a4qB1 GLY 346 H -0.03 0.22 0.32 -0.55 8.43 8.40 1a4qB1 GLY 346 HA2 -0.03 0.18 0.37 -0.51 4.01 4.03 1a4qB1 GLY 346 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.78 1a4qB1 ILE 347 H -0.01 0.37 0.21 -0.55 8.25 8.27 1a4qB1 ILE 347 HA 0.09 -0.03 0.57 -0.75 4.18 4.06 1a4qB1 ILE 347 HB -0.01 0.13 -0.20 -0.04 1.89 1.78 1a4qB1 ILE 347 HG12 0.14 0.19 -0.05 -0.04 1.49 1.73 1a4qB1 ILE 347 HG13 0.28 -0.14 0.08 -0.04 1.21 1.39 1a4qB1 ILE 347 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 1a4qB1 ILE 347 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1a4qB1 LYS 348 H -0.67 0.04 0.16 -0.55 8.42 7.40 1a4qB1 LYS 348 HA -0.17 0.12 0.67 -0.75 4.32 4.19 1a4qB1 LYS 348 HB2 -0.69 -0.05 0.17 -0.04 1.87 1.26 1a4qB1 LYS 348 HB3 -1.20 -0.15 0.23 -0.04 1.79 0.64 1a4qB1 LYS 348 HG2 -0.03 0.14 -0.09 -0.04 1.46 1.45 1a4qB1 LYS 348 HG3 -0.09 0.27 0.16 -0.04 1.46 1.76 1a4qB1 LYS 348 HD2 -0.07 0.04 0.13 -0.04 1.69 1.75 1a4qB1 LYS 348 HD3 0.02 -0.14 0.06 -0.04 1.68 1.57 1a4qB1 LYS 348 HE2 0.09 0.15 -0.33 -0.04 2.99 2.86 1a4qB1 LYS 348 HE3 0.19 0.00 -0.01 -0.04 2.99 3.13 1a4qB1 GLY 349 H 0.00 0.23 0.21 -0.55 8.43 8.32 1a4qB1 GLY 349 HA2 0.07 0.06 0.89 -0.51 4.01 4.52 1a4qB1 GLY 349 HA3 0.07 0.10 0.26 -0.51 4.01 3.93 1a4qB1 GLY 350 H 0.11 0.12 0.13 -0.55 8.43 8.25 1a4qB1 GLY 350 HA2 0.15 -0.01 0.25 -0.51 4.01 3.89 1a4qB1 GLY 350 HA3 0.09 -0.04 0.17 -0.51 4.01 3.73 1a4qB1 PHE 351 H 0.19 0.16 0.16 -0.55 8.34 8.30 1a4qB1 PHE 351 HA -0.12 0.38 0.76 -0.75 4.62 4.89 1a4qB1 PHE 351 HB2 0.10 0.11 0.01 -0.04 3.15 3.32 1a4qB1 PHE 351 HB3 0.01 0.02 0.10 -0.04 3.06 3.15 1a4qB1 PHE 351 HD2 -0.47 0.22 0.02 -0.04 7.28 7.01 1a4qB1 PHE 351 HE2 -0.26 -0.01 -0.30 -0.04 7.38 6.77 1a4qB1 PHE 351 HZ 0.02 -0.06 -0.17 -0.04 7.32 7.07 1a4qB1 VAL 352 H -0.27 0.60 0.32 -0.55 8.24 8.34 1a4qB1 VAL 352 HA -0.43 0.08 0.55 -0.75 4.13 3.57 1a4qB1 VAL 352 HB -0.04 0.05 -0.08 -0.04 2.12 2.01 1a4qB1 VAL 352 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.72 1a4qB1 VAL 352 HG23 -0.05 0.02 0.18 -0.04 0.95 1.06 1a4qB1 HIS 353 H -0.06 0.13 0.17 -0.55 8.41 8.10 1a4qB1 HIS 353 HA -0.05 0.29 1.01 -0.75 4.63 5.13 1a4qB1 HIS 353 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 1a4qB1 HIS 353 HB3 0.00 -0.00 0.00 -0.04 3.20 3.16 1a4qB1 HIS 353 HD2 0.02 0.02 -0.05 -0.04 6.97 6.91 1a4qB1 HIS 353 HE1 -0.15 0.13 -0.19 -0.04 7.75 7.49 1a4qB1 GLN 354 H 0.24 0.70 0.31 -0.55 8.47 9.17 1a4qB1 GLN 354 HA 0.17 0.15 0.84 -0.75 4.36 4.76 1a4qB1 GLN 354 HB2 0.55 0.04 -0.02 -0.04 2.15 2.68 1a4qB1 GLN 354 HB3 0.42 -0.15 0.27 -0.04 2.02 2.52 1a4qB1 GLN 354 HG2 0.26 -0.03 -0.19 -0.04 2.40 2.40 1a4qB1 GLN 354 HG3 0.22 0.10 0.00 -0.04 2.39 2.67 1a4qB1 GLN 354 HE21 0.37 0.12 0.08 -0.04 6.97 7.49 1a4qB1 GLN 354 HE22 0.22 0.02 -0.01 -0.04 7.69 7.88 1a4qB1 ARG 355 H 0.10 0.20 0.12 -0.55 8.46 8.34 1a4qB1 ARG 355 HA 0.09 0.12 0.91 -0.75 4.34 4.72 1a4qB1 ARG 355 HB2 0.04 -0.10 0.26 -0.04 1.90 2.06 1a4qB1 ARG 355 HB3 0.03 0.07 0.05 -0.04 1.80 1.92 1a4qB1 ARG 355 HG2 0.01 0.18 0.01 -0.04 1.67 1.82 1a4qB1 ARG 355 HG3 0.06 -0.06 -0.04 -0.04 1.67 1.59 1a4qB1 ARG 355 HD2 0.02 0.13 -0.07 -0.04 3.22 3.26 1a4qB1 ARG 355 HD3 -0.01 -0.08 -0.25 -0.04 3.22 2.85 1a4qB1 MET 356 H 0.09 0.54 0.44 -0.55 8.47 8.99 1a4qB1 MET 356 HA 0.06 0.18 0.85 -0.75 4.52 4.86 1a4qB1 MET 356 HB2 0.09 0.05 0.13 -0.04 2.15 2.38 1a4qB1 MET 356 HB3 0.05 -0.12 0.16 -0.04 2.03 2.09 1a4qB1 MET 356 HG2 0.10 0.09 -0.10 -0.04 2.63 2.68 1a4qB1 MET 356 HG3 0.16 0.02 -0.40 -0.04 2.56 2.29 1a4qB1 MET 356 HE3 0.33 0.02 -0.16 -0.04 2.10 2.25 1a4qB1 ALA 357 H 0.03 0.14 0.18 -0.55 8.40 8.20 1a4qB1 ALA 357 HA 0.01 0.10 0.38 -0.75 4.34 4.09 1a4qB1 ALA 357 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1a4qB1 SER 358 H 0.03 -0.02 -0.14 -0.55 8.46 7.78 1a4qB1 SER 358 HA 0.02 0.24 0.86 -0.75 4.49 4.85 1a4qB1 SER 358 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 1a4qB1 SER 358 HB3 0.01 0.05 -0.13 -0.04 3.93 3.81 1a4qB1 LYS 359 H 0.05 0.32 -0.04 -0.55 8.42 8.20 1a4qB1 LYS 359 HA 0.07 0.10 0.69 -0.75 4.32 4.43 1a4qB1 LYS 359 HB2 0.03 0.08 -0.31 -0.04 1.87 1.63 1a4qB1 LYS 359 HB3 0.06 -0.09 -0.04 -0.04 1.79 1.67 1a4qB1 LYS 359 HG2 0.13 0.01 -0.14 -0.04 1.46 1.43 1a4qB1 LYS 359 HG3 0.15 -0.01 0.01 -0.04 1.46 1.57 1a4qB1 LYS 359 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 1a4qB1 LYS 359 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.60 1a4qB1 LYS 359 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1a4qB1 LYS 359 HE3 -0.06 -0.06 -0.05 -0.04 2.99 2.78 1a4qB1 ILE 360 H 0.12 0.19 0.23 -0.55 8.25 8.24 1a4qB1 ILE 360 HA 0.13 0.25 1.04 -0.75 4.18 4.84 1a4qB1 ILE 360 HB 0.09 -0.06 0.13 -0.04 1.89 2.00 1a4qB1 ILE 360 HG12 0.06 0.12 -0.01 -0.04 1.49 1.62 1a4qB1 ILE 360 HG13 0.06 -0.14 -0.24 -0.04 1.21 0.84 1a4qB1 ILE 360 HG23 0.14 0.03 -0.00 -0.04 0.93 1.06 1a4qB1 ILE 360 HD13 0.03 0.03 -0.01 -0.04 0.88 0.88 1a4qB1 GLY 361 H 0.16 0.75 0.36 -0.55 8.43 9.15 1a4qB1 GLY 361 HA2 -0.61 0.15 0.93 -0.51 4.01 3.98 1a4qB1 GLY 361 HA3 -0.28 0.02 0.38 -0.51 4.01 3.63 1a4qB1 ARG 362 H -0.42 0.66 0.30 -0.55 8.46 8.44 1a4qB1 ARG 362 HA -0.15 0.17 0.91 -0.75 4.34 4.52 1a4qB1 ARG 362 HB2 0.04 0.04 0.20 -0.04 1.90 2.14 1a4qB1 ARG 362 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 1a4qB1 ARG 362 HG2 0.20 0.01 -0.09 -0.04 1.67 1.75 1a4qB1 ARG 362 HG3 0.08 -0.02 -0.20 -0.04 1.67 1.49 1a4qB1 ARG 362 HD2 0.15 0.02 -0.06 -0.04 3.22 3.28 1a4qB1 ARG 362 HD3 0.51 0.02 -0.07 -0.04 3.22 3.63 1a4qB1 TRP 363 H -0.07 0.61 0.28 -0.55 7.97 8.24 1a4qB1 TRP 363 HA -0.20 0.29 0.99 -0.75 4.62 4.94 1a4qB1 TRP 363 HB2 -0.23 0.01 0.04 -0.04 3.23 3.00 1a4qB1 TRP 363 HB3 -0.49 0.01 -0.07 -0.04 3.23 2.64 1a4qB1 TRP 363 HD1 -0.07 0.08 -0.27 -0.04 7.22 6.92 1a4qB1 TRP 363 HE1 0.10 -0.02 -0.14 -0.04 10.20 10.10 1a4qB1 TRP 363 HE3 -0.53 0.07 -0.15 -0.04 7.59 6.94 1a4qB1 TRP 363 HZ2 0.24 0.02 -0.24 -0.04 7.44 7.42 1a4qB1 TRP 363 HZ3 -0.16 0.01 -0.12 -0.04 7.13 6.82 1a4qB1 TRP 363 HH2 0.13 0.14 -0.16 -0.04 7.19 7.27 1a4qB1 TYR 364 H 0.22 0.60 0.37 -0.55 8.29 8.93 1a4qB1 TYR 364 HA 0.18 0.29 0.91 -0.75 4.56 5.19 1a4qB1 TYR 364 HB2 0.09 -0.08 -0.14 -0.04 3.06 2.89 1a4qB1 TYR 364 HB3 0.07 0.14 0.04 -0.04 2.98 3.19 1a4qB1 TYR 364 HD2 0.00 0.07 -0.13 -0.04 7.15 7.05 1a4qB1 TYR 364 HE2 -0.22 -0.01 -0.10 -0.04 6.85 6.48 1a4qB1 SER 365 H 0.21 0.48 0.26 -0.55 8.46 8.87 1a4qB1 SER 365 HA 0.16 0.32 1.16 -0.75 4.49 5.37 1a4qB1 SER 365 HB2 0.04 0.02 -0.06 -0.04 3.95 3.92 1a4qB1 SER 365 HB3 0.02 -0.08 -0.17 -0.04 3.93 3.65 1a4qB1 ARG 366 H 0.14 0.45 0.34 -0.55 8.46 8.84 1a4qB1 ARG 366 HA 0.07 0.15 0.63 -0.75 4.34 4.43 1a4qB1 ARG 366 HB2 0.03 0.20 0.09 -0.04 1.90 2.17 1a4qB1 ARG 366 HB3 0.02 0.01 -0.09 -0.04 1.80 1.70 1a4qB1 ARG 366 HG2 0.16 -0.18 -0.14 -0.04 1.67 1.47 1a4qB1 ARG 366 HG3 0.12 0.11 -0.24 -0.04 1.67 1.63 1a4qB1 ARG 366 HD2 -0.04 0.22 -0.07 -0.04 3.22 3.29 1a4qB1 ARG 366 HD3 -0.21 -0.04 -0.22 -0.04 3.22 2.71 1a4qB1 THR 367 H 0.04 0.21 0.07 -0.55 8.28 8.05 1a4qB1 THR 367 HA 0.05 0.17 0.34 -0.75 4.39 4.20 1a4qB1 THR 367 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 1a4qB1 THR 367 HG23 0.01 0.00 0.07 -0.04 1.22 1.25 1a4qB1 MET 368 H 0.04 0.18 0.06 -0.55 8.47 8.21 1a4qB1 MET 368 HA 0.08 0.08 0.54 -0.75 4.52 4.47 1a4qB1 MET 368 HB2 0.05 -0.10 0.07 -0.04 2.15 2.12 1a4qB1 MET 368 HB3 0.04 0.00 0.01 -0.04 2.03 2.04 1a4qB1 MET 368 HG2 0.05 0.02 -0.02 -0.04 2.63 2.64 1a4qB1 MET 368 HG3 0.08 0.02 0.03 -0.04 2.56 2.64 1a4qB1 MET 368 HE3 0.05 0.01 0.04 -0.04 2.10 2.17 1a4qB1 SER 369 H 0.02 0.46 0.16 -0.55 8.46 8.55 1a4qB1 SER 369 HA 0.01 -0.02 0.59 -0.75 4.49 4.32 1a4qB1 SER 369 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1a4qB1 SER 369 HB3 -0.01 0.31 0.21 -0.04 3.93 4.40 1a4qB1 LYS 370 H 0.01 0.03 0.18 -0.55 8.42 8.09 1a4qB1 LYS 370 HA 0.01 0.31 0.60 -0.75 4.32 4.48 1a4qB1 LYS 370 HB2 0.01 -0.14 0.10 -0.04 1.87 1.79 1a4qB1 LYS 370 HB3 0.01 0.25 0.08 -0.04 1.79 2.09 1a4qB1 LYS 370 HG2 0.02 0.14 -0.05 -0.04 1.46 1.53 1a4qB1 LYS 370 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1a4qB1 LYS 370 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1a4qB1 LYS 370 HD3 0.02 0.02 -0.19 -0.04 1.68 1.49 1a4qB1 LYS 370 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1a4qB1 LYS 370 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1a4qB1 THR 371 H -0.01 -0.12 -0.04 -0.55 8.28 7.56 1a4qB1 THR 371 HA -0.03 0.28 1.05 -0.75 4.39 4.94 1a4qB1 THR 371 HB -0.03 0.02 0.05 -0.04 4.32 4.32 1a4qB1 THR 371 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.07 1a4qB1 GLU 372 H -0.03 0.00 0.00 -0.55 8.60 8.03 1a4qB1 GLU 372 HA -0.10 0.25 0.83 -0.75 4.29 4.51 1a4qB1 GLU 372 HB2 -0.03 -0.04 -0.05 -0.04 2.09 1.93 1a4qB1 GLU 372 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 1a4qB1 GLU 372 HG2 -0.02 -0.11 -0.14 -0.04 2.34 2.03 1a4qB1 GLU 372 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.24 1a4qB1 ARG 373 H -0.23 0.11 0.05 -0.55 8.46 7.85 1a4qB1 ARG 373 HA -0.18 0.28 0.61 -0.75 4.34 4.30 1a4qB1 ARG 373 HB2 -0.95 -0.11 0.21 -0.04 1.90 1.01 1a4qB1 ARG 373 HB3 -1.11 0.06 0.17 -0.04 1.80 0.87 1a4qB1 ARG 373 HG2 -0.37 0.16 0.01 -0.04 1.67 1.43 1a4qB1 ARG 373 HG3 -0.45 -0.06 -0.03 -0.04 1.67 1.09 1a4qB1 ARG 373 HD2 -1.40 -0.07 0.07 -0.04 3.22 1.78 1a4qB1 ARG 373 HD3 -1.43 -0.09 0.10 -0.04 3.22 1.76 1a4qB1 MET 374 H -0.02 0.51 0.09 -0.55 8.47 8.51 1a4qB1 MET 374 HA 0.08 0.10 0.86 -0.75 4.52 4.81 1a4qB1 MET 374 HB2 0.02 -0.14 0.07 -0.04 2.15 2.06 1a4qB1 MET 374 HB3 0.04 0.28 0.06 -0.04 2.03 2.36 1a4qB1 MET 374 HG2 0.02 -0.15 -0.37 -0.04 2.63 2.08 1a4qB1 MET 374 HG3 0.03 -0.02 -0.08 -0.04 2.56 2.45 1a4qB1 MET 374 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.05 1a4qB1 GLY 375 H 0.07 0.63 0.11 -0.55 8.43 8.69 1a4qB1 GLY 375 HA2 0.04 0.12 -0.03 -0.51 4.01 3.63 1a4qB1 GLY 375 HA3 0.04 -0.10 0.25 -0.51 4.01 3.69 1a4qB1 MET 376 H 0.02 0.51 0.23 -0.55 8.47 8.68 1a4qB1 MET 376 HA 0.04 0.31 0.49 -0.75 4.52 4.60 1a4qB1 MET 376 HB2 0.05 0.10 -0.34 -0.04 2.15 1.92 1a4qB1 MET 376 HB3 -0.02 -0.17 -0.08 -0.04 2.03 1.71 1a4qB1 MET 376 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.36 1a4qB1 MET 376 HG3 -0.01 0.00 -0.23 -0.04 2.56 2.27 1a4qB1 MET 376 HE3 0.11 0.10 -0.18 -0.04 2.10 2.09 1a4qB1 GLU 377 H 0.05 0.80 0.31 -0.55 8.60 9.21 1a4qB1 GLU 377 HA -0.14 0.04 1.07 -0.75 4.29 4.51 1a4qB1 GLU 377 HB2 0.14 0.13 0.04 -0.04 2.09 2.36 1a4qB1 GLU 377 HB3 -0.25 0.01 0.09 -0.04 1.99 1.80 1a4qB1 GLU 377 HG2 0.05 -0.08 -0.04 -0.04 2.34 2.22 1a4qB1 GLU 377 HG3 0.08 -0.02 -0.22 -0.04 2.34 2.13 1a4qB1 LEU 378 H -0.36 0.55 0.27 -0.55 8.37 8.28 1a4qB1 LEU 378 HA -0.06 0.24 0.75 -0.75 4.35 4.53 1a4qB1 LEU 378 HB2 -0.20 -0.02 -0.08 -0.04 1.64 1.30 1a4qB1 LEU 378 HB3 -0.14 -0.08 -0.29 -0.04 1.64 1.09 1a4qB1 LEU 378 HG -0.24 -0.04 -0.16 -0.04 1.64 1.15 1a4qB1 LEU 378 HD13 -0.18 -0.01 -0.13 -0.04 0.93 0.57 1a4qB1 LEU 378 HD23 -0.18 0.04 -0.10 -0.04 0.89 0.61 1a4qB1 TYR 379 H 0.14 0.62 0.40 -0.55 8.29 8.90 1a4qB1 TYR 379 HA -0.06 0.20 0.94 -0.75 4.56 4.89 1a4qB1 TYR 379 HB2 0.06 0.04 -0.09 -0.04 3.06 3.03 1a4qB1 TYR 379 HB3 -0.02 -0.06 -0.16 -0.04 2.98 2.70 1a4qB1 TYR 379 HD2 -0.00 0.03 -0.57 -0.04 7.15 6.56 1a4qB1 TYR 379 HE2 0.05 0.02 -0.15 -0.04 6.85 6.73 1a4qB1 VAL 380 H -0.08 0.54 0.33 -0.55 8.24 8.48 1a4qB1 VAL 380 HA -0.40 0.38 0.99 -0.75 4.13 4.34 1a4qB1 VAL 380 HB -1.73 -0.01 -0.18 -0.04 2.12 0.16 1a4qB1 VAL 380 HG13 -0.43 0.01 -0.09 -0.04 0.97 0.42 1a4qB1 VAL 380 HG23 -1.85 -0.01 -0.13 -0.04 0.95 -1.08 1a4qB1 ARG 381 H -0.42 0.57 0.34 -0.55 8.46 8.40 1a4qB1 ARG 381 HA -0.13 0.06 0.59 -0.75 4.34 4.11 1a4qB1 ARG 381 HB2 -0.04 0.00 -0.02 -0.04 1.90 1.80 1a4qB1 ARG 381 HB3 -0.02 0.01 0.06 -0.04 1.80 1.81 1a4qB1 ARG 381 HG2 -0.03 0.14 -0.24 -0.04 1.67 1.50 1a4qB1 ARG 381 HG3 -0.02 -0.06 0.09 -0.04 1.67 1.64 1a4qB1 ARG 381 HD2 -0.06 0.01 -0.11 -0.04 3.22 3.02 1a4qB1 ARG 381 HD3 -0.05 -0.05 -0.12 -0.04 3.22 2.95 1a4qB1 TYR 382 H 0.08 0.17 0.18 -0.55 8.29 8.16 1a4qB1 TYR 382 HA -0.05 0.29 1.17 -0.75 4.56 5.21 1a4qB1 TYR 382 HB2 -0.04 -0.02 0.16 -0.04 3.06 3.11 1a4qB1 TYR 382 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.92 1a4qB1 TYR 382 HD2 -0.06 -0.01 -0.13 -0.04 7.15 6.91 1a4qB1 TYR 382 HE2 -0.05 0.04 -0.05 -0.04 6.85 6.74 1a4qB1 ASP 383 H 0.07 0.59 0.38 -0.55 8.40 8.89 1a4qB1 ASP 383 HA 0.04 0.04 0.36 -0.75 4.63 4.32 1a4qB1 ASP 383 HB2 0.05 0.18 0.03 -0.04 2.71 2.93 1a4qB1 ASP 383 HB3 0.03 -0.16 0.27 -0.04 2.70 2.79 1a4qB1 GLY 384 H 0.00 0.03 0.17 -0.55 8.43 8.09 1a4qB1 GLY 384 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 1a4qB1 GLY 384 HA3 -0.02 0.13 0.35 -0.51 4.01 3.96 1a4qB1 ASP 385 H -0.04 0.17 0.11 -0.55 8.40 8.09 1a4qB1 ASP 385 HA -0.14 0.29 0.87 -0.75 4.63 4.89 1a4qB1 ASP 385 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.66 1a4qB1 ASP 385 HB3 -0.00 -0.07 0.15 -0.04 2.70 2.74 1a4qB1 PRO 386 HA -0.23 0.10 0.36 -0.51 4.44 4.16 1a4qB1 PRO 386 HB2 -1.43 0.04 -0.02 -0.04 2.28 0.82 1a4qB1 PRO 386 HB3 -0.86 0.08 0.05 -0.04 2.02 1.26 1a4qB1 PRO 386 HG2 -0.60 0.07 -0.02 -0.04 2.03 1.44 1a4qB1 PRO 386 HG3 -0.27 0.09 -0.04 -0.04 2.03 1.77 1a4qB1 PRO 386 HD2 -0.53 0.08 0.12 -0.04 3.68 3.31 1a4qB1 PRO 386 HD3 -0.22 0.30 0.06 -0.04 3.65 3.75 1a4qB1 TRP 387 H -0.04 0.03 -0.41 -0.55 7.97 6.99 1a4qB1 TRP 387 HA -0.09 0.35 0.50 -0.75 4.62 4.62 1a4qB1 TRP 387 HB2 -0.04 -0.08 -0.03 -0.04 3.23 3.03 1a4qB1 TRP 387 HB3 -0.02 0.01 -0.03 -0.04 3.23 3.15 1a4qB1 TRP 387 HD1 -0.07 0.09 -0.36 -0.04 7.22 6.84 1a4qB1 TRP 387 HE1 0.35 0.37 0.06 -0.04 10.20 10.94 1a4qB1 TRP 387 HE3 0.02 -0.02 -0.08 -0.04 7.59 7.46 1a4qB1 TRP 387 HZ2 0.11 0.22 -0.03 -0.04 7.44 7.70 1a4qB1 TRP 387 HZ3 0.03 -0.02 -0.09 -0.04 7.13 7.01 1a4qB1 TRP 387 HH2 0.04 -0.03 -0.09 -0.04 7.19 7.07 1a4qB1 THR 388 H 0.08 0.30 -0.10 -0.55 8.28 8.00 1a4qB1 THR 388 HA 0.05 0.24 0.94 -0.75 4.39 4.86 1a4qB1 THR 388 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1a4qB1 THR 388 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.11 1a4qB1 ASP 389 H -0.02 0.41 0.10 -0.55 8.40 8.35 1a4qB1 ASP 389 HA -0.01 0.05 0.63 -0.75 4.63 4.54 1a4qB1 ASP 389 HB2 -0.06 0.05 0.06 -0.04 2.71 2.73 1a4qB1 ASP 389 HB3 -0.04 -0.03 -0.08 -0.04 2.70 2.51 1a4qB1 SER 390 H -0.02 0.13 0.15 -0.55 8.46 8.18 1a4qB1 SER 390 HA -0.03 0.41 0.24 -0.75 4.49 4.35 1a4qB1 SER 390 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1a4qB1 SER 390 HB3 -0.00 0.08 0.01 -0.04 3.93 3.97 1a4qB1 ASP 391 H -0.04 -0.04 -0.22 -0.55 8.40 7.55 1a4qB1 ASP 391 HA -0.04 0.00 0.27 -0.75 4.63 4.10 1a4qB1 ASP 391 HB2 -0.04 -0.02 -0.01 -0.04 2.71 2.61 1a4qB1 ASP 391 HB3 -0.03 0.14 -0.02 -0.04 2.70 2.75 1a4qB1 ALA 392 H -0.05 0.06 0.15 -0.55 8.40 8.01 1a4qB1 ALA 392 HA -0.13 -0.07 0.50 -0.75 4.34 3.89 1a4qB1 ALA 392 HB3 -0.04 0.03 0.09 -0.04 1.41 1.44 1a4qB1 LEU 393 H -0.14 0.05 0.15 -0.55 8.37 7.88 1a4qB1 LEU 393 HA -0.03 0.12 0.55 -0.75 4.35 4.24 1a4qB1 LEU 393 HB2 -0.25 -0.04 0.09 -0.04 1.64 1.39 1a4qB1 LEU 393 HB3 0.10 0.00 -0.14 -0.04 1.64 1.56 1a4qB1 LEU 393 HG -0.03 -0.00 -0.19 -0.04 1.64 1.38 1a4qB1 LEU 393 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.62 1a4qB1 LEU 393 HD23 -0.49 0.02 -0.08 -0.04 0.89 0.29 1a4qB1 ALA 394 H 0.03 0.66 0.31 -0.55 8.40 8.84 1a4qB1 ALA 394 HA 0.09 0.05 0.70 -0.75 4.34 4.43 1a4qB1 ALA 394 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1a4qB1 HIS 395 H 0.16 0.12 0.19 -0.55 8.41 8.32 1a4qB1 HIS 395 HA -0.79 0.17 0.61 -0.75 4.63 3.87 1a4qB1 HIS 395 HB2 -0.07 0.04 0.13 -0.04 3.26 3.33 1a4qB1 HIS 395 HB3 -0.08 -0.04 0.16 -0.04 3.20 3.19 1a4qB1 HIS 395 HD2 -0.28 0.08 -0.03 -0.04 6.97 6.69 1a4qB1 HIS 395 HE1 -0.05 -0.06 -0.15 -0.04 7.75 7.44 1a4qB1 SER 396 H -0.62 0.82 0.31 -0.55 8.46 8.43 1a4qB1 SER 396 HA -0.01 0.17 0.93 -0.75 4.49 4.82 1a4qB1 SER 396 HB2 0.06 -0.02 -0.17 -0.04 3.95 3.78 1a4qB1 SER 396 HB3 0.22 -0.06 0.14 -0.04 3.93 4.18 1a4qB1 GLY 397 H -0.70 0.11 -0.02 -0.55 8.43 7.27 1a4qB1 GLY 397 HA2 0.00 0.01 0.22 -0.51 4.01 3.74 1a4qB1 GLY 397 HA3 -0.04 0.22 0.76 -0.51 4.01 4.44 1a4qB1 VAL 398 H 0.05 0.19 0.04 -0.55 8.24 7.97 1a4qB1 VAL 398 HA -0.04 0.17 0.89 -0.75 4.13 4.39 1a4qB1 VAL 398 HB 0.07 -0.01 0.07 -0.04 2.12 2.21 1a4qB1 VAL 398 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.66 1a4qB1 VAL 398 HG23 0.13 0.00 -0.02 -0.04 0.95 1.02 1a4qB1 MET 399 H -0.15 0.56 0.25 -0.55 8.47 8.58 1a4qB1 MET 399 HA -0.29 0.14 0.60 -0.75 4.52 4.21 1a4qB1 MET 399 HB2 -0.31 0.09 -0.11 -0.04 2.15 1.79 1a4qB1 MET 399 HB3 -0.91 -0.04 -0.09 -0.04 2.03 0.95 1a4qB1 MET 399 HG2 -0.94 -0.01 -0.24 -0.04 2.63 1.39 1a4qB1 MET 399 HG3 -0.37 0.01 -0.25 -0.04 2.56 1.91 1a4qB1 MET 399 HE3 -0.15 0.01 -0.37 -0.04 2.10 1.55 1a4qB1 VAL 400 H -0.04 0.55 0.19 -0.55 8.24 8.39 1a4qB1 VAL 400 HA 0.02 0.13 0.86 -0.75 4.13 4.40 1a4qB1 VAL 400 HB 0.03 -0.12 -0.07 -0.04 2.12 1.92 1a4qB1 VAL 400 HG13 0.05 0.14 -0.16 -0.04 0.97 0.96 1a4qB1 VAL 400 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 1a4qB1 SER 401 H 0.01 0.16 0.09 -0.55 8.46 8.17 1a4qB1 SER 401 HA 0.02 0.13 0.56 -0.75 4.49 4.45 1a4qB1 SER 401 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1a4qB1 SER 401 HB3 0.00 0.08 0.07 -0.04 3.93 4.03 1a4qB1 MET 402 H 0.03 0.17 0.14 -0.55 8.47 8.26 1a4qB1 MET 402 HA 0.03 0.11 0.20 -0.75 4.52 4.10 1a4qB1 MET 402 HB2 0.03 0.03 0.10 -0.04 2.15 2.26 1a4qB1 MET 402 HB3 0.02 -0.02 0.05 -0.04 2.03 2.04 1a4qB1 MET 402 HG2 0.02 0.01 -0.03 -0.04 2.63 2.58 1a4qB1 MET 402 HG3 0.02 0.02 -0.08 -0.04 2.56 2.49 1a4qB1 MET 402 HE3 0.02 0.03 -0.16 -0.04 2.10 1.95 1a4qB1 LYS 403 H 0.02 -0.06 -0.50 -0.55 8.42 7.33 1a4qB1 LYS 403 HA 0.02 0.10 0.40 -0.75 4.32 4.09 1a4qB1 LYS 403 HB2 0.01 -0.10 0.02 -0.04 1.87 1.76 1a4qB1 LYS 403 HB3 0.01 0.02 -0.12 -0.04 1.79 1.65 1a4qB1 LYS 403 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1a4qB1 LYS 403 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1a4qB1 LYS 403 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1a4qB1 LYS 403 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1a4qB1 LYS 403 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1a4qB1 LYS 403 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1a4qB1 GLU 404 H 0.03 0.47 -0.21 -0.55 8.60 8.35 1a4qB1 GLU 404 HA 0.04 0.17 0.85 -0.75 4.29 4.60 1a4qB1 GLU 404 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 1a4qB1 GLU 404 HB3 0.04 0.10 0.07 -0.04 1.99 2.16 1a4qB1 GLU 404 HG2 0.01 -0.10 -0.21 -0.04 2.34 2.00 1a4qB1 GLU 404 HG3 -0.00 0.06 0.10 -0.04 2.34 2.46 1a4qB1 PRO 405 HA 0.23 0.22 0.66 -0.51 4.44 5.04 1a4qB1 PRO 405 HB2 0.11 -0.12 0.10 -0.04 2.28 2.33 1a4qB1 PRO 405 HB3 0.15 0.06 0.21 -0.04 2.02 2.40 1a4qB1 PRO 405 HG2 -0.00 -0.08 0.10 -0.04 2.03 2.00 1a4qB1 PRO 405 HG3 -0.09 0.12 -0.03 -0.04 2.03 1.99 1a4qB1 PRO 405 HD2 0.04 -0.06 0.27 -0.04 3.68 3.89 1a4qB1 PRO 405 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 1a4qB1 GLY 406 H 0.25 0.52 -0.16 -0.55 8.43 8.50 1a4qB1 GLY 406 HA2 0.20 0.11 0.64 -0.51 4.01 4.45 1a4qB1 GLY 406 HA3 0.13 0.24 0.17 -0.51 4.01 4.05 1a4qB1 TRP 407 H 0.43 0.58 0.12 -0.55 7.97 8.56 1a4qB1 TRP 407 HA 0.12 0.16 0.90 -0.75 4.62 5.04 1a4qB1 TRP 407 HB2 0.04 0.05 0.16 -0.04 3.23 3.43 1a4qB1 TRP 407 HB3 0.03 -0.06 0.25 -0.04 3.23 3.41 1a4qB1 TRP 407 HD1 0.00 -0.14 -0.30 -0.04 7.22 6.74 1a4qB1 TRP 407 HE1 -0.02 0.05 0.08 -0.04 10.20 10.28 1a4qB1 TRP 407 HE3 -0.09 -0.00 0.08 -0.04 7.59 7.54 1a4qB1 TRP 407 HZ2 0.02 -0.03 0.02 -0.04 7.44 7.41 1a4qB1 TRP 407 HZ3 0.06 0.03 0.03 -0.04 7.13 7.21 1a4qB1 TRP 407 HH2 0.11 -0.02 0.01 -0.04 7.19 7.25 1a4qB1 TYR 408 H 0.55 -0.03 0.22 -0.55 8.29 8.48 1a4qB1 TYR 408 HA 0.20 0.28 0.59 -0.75 4.56 4.87 1a4qB1 TYR 408 HB2 0.30 -0.13 0.21 -0.04 3.06 3.40 1a4qB1 TYR 408 HB3 0.30 0.18 0.10 -0.04 2.98 3.52 1a4qB1 TYR 408 HD2 0.21 0.05 0.05 -0.04 7.15 7.42 1a4qB1 TYR 408 HE2 0.13 0.05 0.10 -0.04 6.85 7.09 1a4qB1 SER 409 H 0.18 0.48 0.24 -0.55 8.46 8.82 1a4qB1 SER 409 HA 0.07 0.20 0.66 -0.75 4.49 4.66 1a4qB1 SER 409 HB2 0.00 -0.06 0.18 -0.04 3.95 4.02 1a4qB1 SER 409 HB3 0.06 0.00 0.12 -0.04 3.93 4.07 1a4qB1 PHE 410 H -0.38 0.46 0.39 -0.55 8.34 8.26 1a4qB1 PHE 410 HA 0.15 0.20 0.82 -0.75 4.62 5.05 1a4qB1 PHE 410 HB2 0.20 0.03 0.19 -0.04 3.15 3.53 1a4qB1 PHE 410 HB3 0.18 0.20 -0.07 -0.04 3.06 3.33 1a4qB1 PHE 410 HD2 0.33 0.12 -0.29 -0.04 7.28 7.41 1a4qB1 PHE 410 HE2 0.15 -0.02 -0.26 -0.04 7.38 7.21 1a4qB1 PHE 410 HZ 0.10 -0.03 -0.28 -0.04 7.32 7.08 1a4qB1 GLY 411 H 0.29 0.21 0.38 -0.55 8.43 8.76 1a4qB1 GLY 411 HA2 0.12 0.24 1.16 -0.51 4.01 5.02 1a4qB1 GLY 411 HA3 0.10 0.26 0.50 -0.51 4.01 4.36 1a4qB1 PHE 412 H -0.07 0.62 0.47 -0.55 8.34 8.81 1a4qB1 PHE 412 HA 0.16 0.09 0.46 -0.75 4.62 4.57 1a4qB1 PHE 412 HB2 0.22 -0.08 0.14 -0.04 3.15 3.38 1a4qB1 PHE 412 HB3 0.33 0.23 0.17 -0.04 3.06 3.75 1a4qB1 PHE 412 HD2 0.27 0.03 -0.40 -0.04 7.28 7.14 1a4qB1 PHE 412 HE2 0.10 -0.01 -0.29 -0.04 7.38 7.15 1a4qB1 PHE 412 HZ 0.06 -0.01 -0.21 -0.04 7.32 7.12 1a4qB1 GLU 413 H 0.29 0.22 0.26 -0.55 8.60 8.82 1a4qB1 GLU 413 HA -0.09 0.39 1.23 -0.75 4.29 5.06 1a4qB1 GLU 413 HB2 0.11 -0.03 0.07 -0.04 2.09 2.20 1a4qB1 GLU 413 HB3 0.04 0.01 -0.07 -0.04 1.99 1.92 1a4qB1 GLU 413 HG2 -0.01 0.07 -0.12 -0.04 2.34 2.24 1a4qB1 GLU 413 HG3 0.07 -0.10 -0.21 -0.04 2.34 2.07 1a4qB1 ILE 414 H -0.01 0.57 0.32 -0.55 8.25 8.58 1a4qB1 ILE 414 HA 0.15 0.08 0.65 -0.75 4.18 4.31 1a4qB1 ILE 414 HB 0.01 -0.02 0.09 -0.04 1.89 1.94 1a4qB1 ILE 414 HG12 0.32 -0.02 -0.14 -0.04 1.49 1.61 1a4qB1 ILE 414 HG13 0.14 -0.00 -0.13 -0.04 1.21 1.17 1a4qB1 ILE 414 HG23 0.06 0.02 -0.15 -0.04 0.93 0.83 1a4qB1 ILE 414 HD13 0.12 0.01 -0.11 -0.04 0.88 0.86 1a4qB1 LYS 415 H 0.06 0.22 0.06 -0.55 8.42 8.19 1a4qB1 LYS 415 HA 0.02 0.08 0.86 -0.75 4.32 4.53 1a4qB1 LYS 415 HB2 0.02 0.11 0.19 -0.04 1.87 2.15 1a4qB1 LYS 415 HB3 0.02 0.10 0.04 -0.04 1.79 1.90 1a4qB1 LYS 415 HG2 0.04 0.08 -0.15 -0.04 1.46 1.38 1a4qB1 LYS 415 HG3 0.02 -0.07 -0.19 -0.04 1.46 1.18 1a4qB1 LYS 415 HD2 0.03 0.02 -0.12 -0.04 1.69 1.58 1a4qB1 LYS 415 HD3 0.04 -0.06 -0.51 -0.04 1.68 1.12 1a4qB1 LYS 415 HE2 0.07 -0.06 -0.14 -0.04 2.99 2.82 1a4qB1 LYS 415 HE3 0.07 0.09 -0.12 -0.04 2.99 2.99 1a4qB1 ASP 416 H 0.00 0.40 0.27 -0.55 8.40 8.52 1a4qB1 ASP 416 HA 0.00 0.11 0.68 -0.75 4.63 4.67 1a4qB1 ASP 416 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 1a4qB1 ASP 416 HB3 -0.01 0.07 0.11 -0.04 2.70 2.83 1a4qB1 LYS 417 H -0.00 0.08 0.14 -0.55 8.42 8.08 1a4qB1 LYS 417 HA 0.00 0.14 0.40 -0.75 4.32 4.11 1a4qB1 LYS 417 HB2 -0.00 -0.08 0.15 -0.04 1.87 1.90 1a4qB1 LYS 417 HB3 -0.00 0.03 0.06 -0.04 1.79 1.85 1a4qB1 LYS 417 HG2 -0.00 -0.04 0.13 -0.04 1.46 1.51 1a4qB1 LYS 417 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1a4qB1 LYS 417 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1a4qB1 LYS 417 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 1a4qB1 LYS 417 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1a4qB1 LYS 417 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1a4qB1 LYS 418 H -0.00 -0.03 -0.06 -0.55 8.42 7.77 1a4qB1 LYS 418 HA 0.00 0.26 0.87 -0.75 4.32 4.69 1a4qB1 LYS 418 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.80 1a4qB1 LYS 418 HB3 -0.00 0.01 0.11 -0.04 1.79 1.87 1a4qB1 LYS 418 HG2 -0.00 0.05 -0.04 -0.04 1.46 1.42 1a4qB1 LYS 418 HG3 -0.00 -0.06 -0.18 -0.04 1.46 1.17 1a4qB1 LYS 418 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1a4qB1 LYS 418 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1a4qB1 LYS 418 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1a4qB1 LYS 418 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1a4qB1 CYS 419 H 0.00 0.11 -0.11 -0.55 8.50 7.96 1a4qB1 CYS 419 HA 0.00 0.24 0.74 -0.75 4.58 4.81 1a4qB1 CYS 419 HB2 0.00 0.12 -0.32 -0.04 2.97 2.73 1a4qB1 CYS 419 HB3 0.00 0.05 -0.36 -0.04 2.97 2.62 1a4qB1 ASP 420 H 0.00 0.49 0.23 -0.55 8.40 8.59 1a4qB1 ASP 420 HA 0.00 0.24 0.91 -0.75 4.63 5.03 1a4qB1 ASP 420 HB2 0.02 0.03 0.04 -0.04 2.71 2.75 1a4qB1 ASP 420 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1a4qB1 VAL 421 H -0.03 0.67 0.36 -0.55 8.24 8.70 1a4qB1 VAL 421 HA -0.11 0.17 0.91 -0.75 4.13 4.35 1a4qB1 VAL 421 HB -0.08 -0.11 0.22 -0.04 2.12 2.11 1a4qB1 VAL 421 HG13 -0.21 0.04 -0.07 -0.04 0.97 0.69 1a4qB1 VAL 421 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.79 1a4qB1 PRO 422 HA -0.18 0.14 0.79 -0.51 4.44 4.69 1a4qB1 PRO 422 HB2 -0.06 -0.02 -0.13 -0.04 2.28 2.04 1a4qB1 PRO 422 HB3 -0.03 0.27 0.12 -0.04 2.02 2.34 1a4qB1 PRO 422 HG2 -0.38 -0.09 0.13 -0.04 2.03 1.65 1a4qB1 PRO 422 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1a4qB1 PRO 422 HD2 -0.17 0.11 0.35 -0.04 3.68 3.92 1a4qB1 PRO 422 HD3 -0.06 0.19 0.20 -0.04 3.65 3.94 1a4qB1 CYS 423 H -0.35 0.56 0.50 -0.55 8.50 8.66 1a4qB1 CYS 423 HA -0.42 0.10 0.98 -0.75 4.58 4.49 1a4qB1 CYS 423 HB2 -1.84 -0.05 -0.04 -0.04 2.97 1.00 1a4qB1 CYS 423 HB3 -0.50 0.12 0.05 -0.04 2.97 2.59 1a4qB1 ILE 424 H 0.10 0.60 0.32 -0.55 8.25 8.72 1a4qB1 ILE 424 HA -0.01 0.32 0.98 -0.75 4.18 4.71 1a4qB1 ILE 424 HB 0.09 -0.06 -0.01 -0.04 1.89 1.87 1a4qB1 ILE 424 HG12 0.03 0.04 -0.17 -0.04 1.49 1.35 1a4qB1 ILE 424 HG13 0.09 -0.06 -0.53 -0.04 1.21 0.67 1a4qB1 ILE 424 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.67 1a4qB1 ILE 424 HD13 -0.04 0.01 -0.41 -0.04 0.88 0.40 1a4qB1 GLY 425 H -0.55 0.51 0.31 -0.55 8.43 8.15 1a4qB1 GLY 425 HA2 0.01 0.32 1.14 -0.51 4.01 4.96 1a4qB1 GLY 425 HA3 -0.48 -0.04 0.30 -0.51 4.01 3.27 1a4qB1 ILE 426 H 0.05 0.49 0.27 -0.55 8.25 8.50 1a4qB1 ILE 426 HA 0.05 0.29 0.95 -0.75 4.18 4.72 1a4qB1 ILE 426 HB 0.10 -0.14 0.06 -0.04 1.89 1.87 1a4qB1 ILE 426 HG12 0.01 0.07 -0.24 -0.04 1.49 1.29 1a4qB1 ILE 426 HG13 0.01 -0.08 -0.60 -0.04 1.21 0.49 1a4qB1 ILE 426 HG23 0.11 0.04 -0.24 -0.04 0.93 0.79 1a4qB1 ILE 426 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.56 1a4qB1 GLU 427 H 0.30 0.74 0.21 -0.55 8.60 9.30 1a4qB1 GLU 427 HA 0.19 0.18 0.77 -0.75 4.29 4.67 1a4qB1 GLU 427 HB2 0.33 0.08 0.11 -0.04 2.09 2.57 1a4qB1 GLU 427 HB3 0.34 0.03 0.26 -0.04 1.99 2.59 1a4qB1 GLU 427 HG2 0.01 -0.11 -0.33 -0.04 2.34 1.87 1a4qB1 GLU 427 HG3 0.03 0.05 -0.07 -0.04 2.34 2.31 1a4qB1 MET 428 H 0.01 0.76 0.20 -0.55 8.47 8.89 1a4qB1 MET 428 HA 0.04 0.15 0.71 -0.75 4.52 4.66 1a4qB1 MET 428 HB2 -0.04 -0.16 0.13 -0.04 2.15 2.04 1a4qB1 MET 428 HB3 -0.03 0.01 0.06 -0.04 2.03 2.03 1a4qB1 MET 428 HG2 0.08 0.23 -0.18 -0.04 2.63 2.72 1a4qB1 MET 428 HG3 0.08 0.07 -0.36 -0.04 2.56 2.31 1a4qB1 MET 428 HE3 0.05 0.05 -0.09 -0.04 2.10 2.07 1a4qB1 VAL 429 H -0.56 0.15 0.02 -0.55 8.24 7.30 1a4qB1 VAL 429 HA -0.66 0.16 0.72 -0.75 4.13 3.59 1a4qB1 VAL 429 HB -2.81 -0.03 0.09 -0.04 2.12 -0.67 1a4qB1 VAL 429 HG13 -1.43 0.02 -0.21 -0.04 0.97 -0.70 1a4qB1 VAL 429 HG23 -0.81 0.00 -0.03 -0.04 0.95 0.07 1a4qB1 HIS 430 H -0.59 0.78 0.39 -0.55 8.41 8.46 1a4qB1 HIS 430 HA -0.27 0.07 0.67 -0.75 4.63 4.35 1a4qB1 HIS 430 HB2 -0.44 -0.08 0.14 -0.04 3.26 2.85 1a4qB1 HIS 430 HB3 -0.51 -0.00 -0.02 -0.04 3.20 2.63 1a4qB1 HIS 430 HD2 -0.04 0.04 -0.06 -0.04 6.97 6.86 1a4qB1 HIS 430 HE1 0.19 -0.06 -0.18 -0.04 7.75 7.65 1a4qB1 ASP 431 H -0.19 0.27 0.08 -0.55 8.40 8.01 1a4qB1 ASP 431 HA -0.13 0.19 1.00 -0.75 4.63 4.93 1a4qB1 ASP 431 HB2 -0.19 0.04 -0.09 -0.04 2.71 2.42 1a4qB1 ASP 431 HB3 0.10 0.03 0.15 -0.04 2.70 2.94 1a4qB1 GLY 432 H -0.21 0.38 0.09 -0.55 8.43 8.14 1a4qB1 GLY 432 HA2 -0.10 0.16 0.77 -0.51 4.01 4.33 1a4qB1 GLY 432 HA3 -0.22 0.03 0.32 -0.51 4.01 3.63 1a4qB1 GLY 433 H -0.02 0.05 -0.08 -0.55 8.43 7.83 1a4qB1 GLY 433 HA2 -0.02 0.06 0.32 -0.51 4.01 3.85 1a4qB1 GLY 433 HA3 -0.03 0.11 0.60 -0.51 4.01 4.17 1a4qB1 LYS 434 H -0.04 0.15 0.15 -0.55 8.42 8.12 1a4qB1 LYS 434 HA -0.07 0.08 0.41 -0.75 4.32 3.99 1a4qB1 LYS 434 HB2 -0.04 -0.01 0.16 -0.04 1.87 1.93 1a4qB1 LYS 434 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1a4qB1 LYS 434 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 1a4qB1 LYS 434 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1a4qB1 LYS 434 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 1a4qB1 LYS 434 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.65 1a4qB1 LYS 434 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1a4qB1 LYS 434 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 1a4qB1 LYS 435 H -0.03 0.04 -0.35 -0.55 8.42 7.53 1a4qB1 LYS 435 HA 0.02 0.05 0.39 -0.75 4.32 4.02 1a4qB1 LYS 435 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 1a4qB1 LYS 435 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 1a4qB1 LYS 435 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 1a4qB1 LYS 435 HG3 -0.05 0.13 -0.19 -0.04 1.46 1.31 1a4qB1 LYS 435 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1a4qB1 LYS 435 HD3 -0.03 0.04 0.01 -0.04 1.68 1.65 1a4qB1 LYS 435 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1a4qB1 LYS 435 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.81 1a4qB1 THR 436 H -0.05 0.38 -0.43 -0.55 8.28 7.63 1a4qB1 THR 436 HA 0.13 0.09 0.65 -0.75 4.39 4.51 1a4qB1 THR 436 HB -0.07 -0.02 -0.32 -0.04 4.32 3.87 1a4qB1 THR 436 HG23 -0.38 0.09 -0.15 -0.04 1.22 0.74 1a4qB1 TRP 437 H -0.20 0.08 0.09 -0.55 7.97 7.39 1a4qB1 TRP 437 HA -0.24 0.11 0.49 -0.75 4.62 4.23 1a4qB1 TRP 437 HB2 -0.48 0.02 -0.05 -0.04 3.23 2.68 1a4qB1 TRP 437 HB3 -1.74 -0.02 0.03 -0.04 3.23 1.46 1a4qB1 TRP 437 HD1 -0.52 -0.02 0.07 -0.04 7.22 6.71 1a4qB1 TRP 437 HE1 -0.12 0.20 0.00 -0.04 10.20 10.23 1a4qB1 TRP 437 HE3 -0.39 0.03 -0.42 -0.04 7.59 6.77 1a4qB1 TRP 437 HZ2 -0.20 0.01 -0.12 -0.04 7.44 7.10 1a4qB1 TRP 437 HZ3 -0.64 -0.07 -0.17 -0.04 7.13 6.21 1a4qB1 TRP 437 HH2 -0.66 -0.08 -0.16 -0.04 7.19 6.25 1a4qB1 HIS 438 H 0.18 0.24 0.11 -0.55 8.41 8.39 1a4qB1 HIS 438 HA -0.29 0.23 0.87 -0.75 4.63 4.68 1a4qB1 HIS 438 HB2 -0.13 0.00 -0.28 -0.04 3.26 2.81 1a4qB1 HIS 438 HB3 -0.08 0.17 -0.11 -0.04 3.20 3.14 1a4qB1 HIS 438 HD2 -0.05 0.14 -0.04 -0.04 6.97 6.98 1a4qB1 HIS 438 HE1 -0.14 -0.08 -0.01 -0.04 7.75 7.47 1a4qB1 SER 439 H -0.29 0.34 0.29 -0.55 8.46 8.25 1a4qB1 SER 439 HA -0.03 0.51 0.72 -0.75 4.49 4.94 1a4qB1 SER 439 HB2 0.15 0.09 -0.16 -0.04 3.95 3.99 1a4qB1 SER 439 HB3 -0.01 -0.06 -0.10 -0.04 3.93 3.72 1a4qB1 ALA 440 H 0.14 0.28 0.24 -0.55 8.40 8.52 1a4qB1 ALA 440 HA -0.41 0.12 0.97 -0.75 4.34 4.26 1a4qB1 ALA 440 HB3 -0.14 0.01 -0.23 -0.04 1.41 1.01 1a4qB1 ALA 441 H -0.19 0.55 0.33 -0.55 8.40 8.54 1a4qB1 ALA 441 HA 0.15 0.16 0.87 -0.75 4.34 4.77 1a4qB1 ALA 441 HB3 0.11 -0.01 0.12 -0.04 1.41 1.59 1a4qB1 THR 442 H 0.13 0.64 0.33 -0.55 8.28 8.84 1a4qB1 THR 442 HA 0.17 0.33 0.91 -0.75 4.39 5.04 1a4qB1 THR 442 HB 0.06 -0.08 0.11 -0.04 4.32 4.37 1a4qB1 THR 442 HG23 0.20 0.01 -0.24 -0.04 1.22 1.15 1a4qB1 ALA 443 H 0.13 0.68 0.28 -0.55 8.40 8.94 1a4qB1 ALA 443 HA 0.10 0.11 0.90 -0.75 4.34 4.70 1a4qB1 ALA 443 HB3 0.18 0.00 0.02 -0.04 1.41 1.57 1a4qB1 ILE 444 H 0.06 0.60 0.37 -0.55 8.25 8.72 1a4qB1 ILE 444 HA 0.19 0.27 1.10 -0.75 4.18 4.99 1a4qB1 ILE 444 HB 0.06 -0.05 0.15 -0.04 1.89 2.01 1a4qB1 ILE 444 HG12 0.18 -0.02 -0.18 -0.04 1.49 1.43 1a4qB1 ILE 444 HG13 0.19 0.07 -0.26 -0.04 1.21 1.17 1a4qB1 ILE 444 HG23 0.24 -0.01 -0.25 -0.04 0.93 0.87 1a4qB1 ILE 444 HD13 -0.01 -0.01 -0.32 -0.04 0.88 0.49 1a4qB1 TYR 445 H 0.25 0.76 0.34 -0.55 8.29 9.09 1a4qB1 TYR 445 HA 0.02 0.16 1.01 -0.75 4.56 5.00 1a4qB1 TYR 445 HB2 0.12 0.05 0.05 -0.04 3.06 3.24 1a4qB1 TYR 445 HB3 0.22 -0.02 -0.13 -0.04 2.98 3.02 1a4qB1 TYR 445 HD2 0.08 -0.04 -0.44 -0.04 7.15 6.71 1a4qB1 TYR 445 HE2 0.07 0.02 -0.08 -0.04 6.85 6.83 1a4qB1 CYS 446 H -0.16 0.56 0.28 -0.55 8.50 8.63 1a4qB1 CYS 446 HA -0.76 0.15 1.03 -0.75 4.58 4.24 1a4qB1 CYS 446 HB2 -0.25 -0.02 -0.07 -0.04 2.97 2.59 1a4qB1 CYS 446 HB3 -0.39 0.14 0.00 -0.04 2.97 2.68 1a4qB1 LEU 447 H -1.28 0.67 0.27 -0.55 8.37 7.48 1a4qB1 LEU 447 HA -0.75 0.09 0.46 -0.75 4.35 3.41 1a4qB1 LEU 447 HB2 -0.75 0.01 0.10 -0.04 1.64 0.96 1a4qB1 LEU 447 HB3 -0.39 -0.03 0.15 -0.04 1.64 1.32 1a4qB1 LEU 447 HG -0.13 -0.04 -0.19 -0.04 1.64 1.24 1a4qB1 LEU 447 HD13 -0.01 0.00 -0.39 -0.04 0.93 0.49 1a4qB1 LEU 447 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1a4qB1 MET 448 H -0.16 0.73 0.24 -0.55 8.47 8.73 1a4qB1 MET 448 HA -0.11 0.03 0.61 -0.75 4.52 4.30 1a4qB1 MET 448 HB2 -0.16 0.10 -0.42 -0.04 2.15 1.63 1a4qB1 MET 448 HB3 -0.08 -0.04 -0.02 -0.04 2.03 1.85 1a4qB1 MET 448 HG2 -0.07 -0.06 -0.04 -0.04 2.63 2.42 1a4qB1 MET 448 HG3 -0.11 0.06 -0.02 -0.04 2.56 2.44 1a4qB1 MET 448 HE3 -0.12 0.02 -0.16 -0.04 2.10 1.80 1a4qB1 GLY 449 H -0.04 0.15 0.12 -0.55 8.43 8.12 1a4qB1 GLY 449 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1a4qB1 GLY 449 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 1a4qB1 SER 450 H 0.02 0.18 0.17 -0.55 8.46 8.29 1a4qB1 SER 450 HA 0.07 0.08 0.74 -0.75 4.49 4.63 1a4qB1 SER 450 HB2 0.04 -0.03 0.09 -0.04 3.95 4.02 1a4qB1 SER 450 HB3 0.04 -0.02 -0.17 -0.04 3.93 3.73 1a4qB1 GLY 451 H 0.06 0.11 0.11 -0.55 8.43 8.16 1a4qB1 GLY 451 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 1a4qB1 GLY 451 HA3 0.04 0.14 0.70 -0.51 4.01 4.38 1a4qB1 GLN 452 H 0.05 0.16 0.15 -0.55 8.47 8.28 1a4qB1 GLN 452 HA 0.11 0.20 0.86 -0.75 4.36 4.77 1a4qB1 GLN 452 HB2 0.08 0.03 0.08 -0.04 2.15 2.30 1a4qB1 GLN 452 HB3 0.07 0.01 -0.12 -0.04 2.02 1.94 1a4qB1 GLN 452 HG2 0.05 -0.11 0.03 -0.04 2.40 2.32 1a4qB1 GLN 452 HG3 0.06 0.11 -0.13 -0.04 2.39 2.39 1a4qB1 GLN 452 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 1a4qB1 GLN 452 HE22 0.06 0.08 -0.04 -0.04 7.69 7.75 1a4qB1 LEU 453 H 0.12 0.14 0.12 -0.55 8.37 8.20 1a4qB1 LEU 453 HA 0.13 0.08 0.60 -0.75 4.35 4.41 1a4qB1 LEU 453 HB2 0.14 0.10 0.18 -0.04 1.64 2.03 1a4qB1 LEU 453 HB3 0.10 -0.09 0.11 -0.04 1.64 1.71 1a4qB1 LEU 453 HG 0.28 -0.11 -0.05 -0.04 1.64 1.72 1a4qB1 LEU 453 HD13 0.08 0.00 -0.16 -0.04 0.93 0.81 1a4qB1 LEU 453 HD23 0.16 -0.03 -0.36 -0.04 0.89 0.62 1a4qB1 LEU 454 H 0.14 0.06 0.27 -0.55 8.37 8.29 1a4qB1 LEU 454 HA 0.10 0.18 0.78 -0.75 4.35 4.65 1a4qB1 LEU 454 HB2 0.04 0.00 0.20 -0.04 1.64 1.84 1a4qB1 LEU 454 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.54 1a4qB1 LEU 454 HG -0.07 -0.05 0.04 -0.04 1.64 1.52 1a4qB1 LEU 454 HD13 0.02 0.07 -0.09 -0.04 0.93 0.89 1a4qB1 LEU 454 HD23 -0.03 0.01 0.05 -0.04 0.89 0.88 1a4qB1 TRP 455 H 0.33 0.16 0.19 -0.55 7.97 8.10 1a4qB1 TRP 455 HA 0.08 0.13 0.88 -0.75 4.62 4.95 1a4qB1 TRP 455 HB2 0.05 -0.09 -0.16 -0.04 3.23 2.98 1a4qB1 TRP 455 HB3 0.06 0.09 -0.08 -0.04 3.23 3.26 1a4qB1 TRP 455 HD1 0.05 0.11 0.23 -0.04 7.22 7.57 1a4qB1 TRP 455 HE1 0.03 -0.03 0.04 -0.04 10.20 10.20 1a4qB1 TRP 455 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 1a4qB1 TRP 455 HZ2 0.02 -0.02 0.00 -0.04 7.44 7.40 1a4qB1 TRP 455 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1a4qB1 TRP 455 HH2 0.02 -0.02 -0.00 -0.04 7.19 7.15 1a4qB1 ASP 456 H 0.01 0.06 0.13 -0.55 8.40 8.05 1a4qB1 ASP 456 HA 0.21 0.29 0.72 -0.75 4.63 5.11 1a4qB1 ASP 456 HB2 0.01 -0.07 -0.15 -0.04 2.71 2.46 1a4qB1 ASP 456 HB3 0.04 0.07 -0.19 -0.04 2.70 2.58 1a4qB1 THR 457 H 0.08 0.48 0.30 -0.55 8.28 8.58 1a4qB1 THR 457 HA -0.02 0.12 0.84 -0.75 4.39 4.58 1a4qB1 THR 457 HB 0.14 0.05 0.10 -0.04 4.32 4.56 1a4qB1 THR 457 HG23 0.07 -0.02 -0.18 -0.04 1.22 1.05 1a4qB1 VAL 458 H -0.07 0.24 0.15 -0.55 8.24 8.01 1a4qB1 VAL 458 HA -0.01 0.18 0.81 -0.75 4.13 4.35 1a4qB1 VAL 458 HB -0.03 -0.10 0.05 -0.04 2.12 2.00 1a4qB1 VAL 458 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.74 1a4qB1 VAL 458 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.80 1a4qB1 THR 459 H 0.04 0.17 0.13 -0.55 8.28 8.06 1a4qB1 THR 459 HA 0.06 0.17 0.51 -0.75 4.39 4.38 1a4qB1 THR 459 HB 0.24 -0.01 0.08 -0.04 4.32 4.59 1a4qB1 THR 459 HG23 0.03 0.04 0.01 -0.04 1.22 1.26 1a4qB1 GLY 460 H 0.01 0.02 -0.16 -0.55 8.43 7.76 1a4qB1 GLY 460 HA2 -0.01 0.01 0.20 -0.51 4.01 3.70 1a4qB1 GLY 460 HA3 -0.03 0.14 0.46 -0.51 4.01 4.08 1a4qB1 VAL 461 H 0.05 0.01 -0.30 -0.55 8.24 7.45 1a4qB1 VAL 461 HA -0.03 0.16 0.37 -0.75 4.13 3.87 1a4qB1 VAL 461 HB -0.05 -0.05 -0.07 -0.04 2.12 1.90 1a4qB1 VAL 461 HG13 -0.09 0.01 -0.42 -0.04 0.97 0.43 1a4qB1 VAL 461 HG23 -0.06 0.03 -0.38 -0.04 0.95 0.51 1a4qB1 ASP 462 H 0.01 0.27 0.13 -0.55 8.40 8.25 1a4qB1 ASP 462 HA 0.01 0.14 0.71 -0.75 4.63 4.74 1a4qB1 ASP 462 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 1a4qB1 ASP 462 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 1a4qB1 MET 463 H -0.01 0.22 0.01 -0.55 8.47 8.15 1a4qB1 MET 463 HA 0.29 0.11 0.18 -0.75 4.52 4.35 1a4qB1 MET 463 HB2 -0.13 -0.00 0.01 -0.04 2.15 1.98 1a4qB1 MET 463 HB3 -0.35 0.06 0.01 -0.04 2.03 1.70 1a4qB1 MET 463 HG2 -0.39 0.01 -0.12 -0.04 2.63 2.08 1a4qB1 MET 463 HG3 -0.13 0.01 -0.06 -0.04 2.56 2.35 1a4qB1 MET 463 HE3 -1.43 0.02 -0.18 -0.04 2.10 0.46 1a4qB1 ALA 464 H 0.04 -0.02 -0.44 -0.55 8.40 7.44 1a4qB1 ALA 464 HA 0.07 0.15 0.57 -0.75 4.34 4.38 1a4qB1 ALA 464 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1a4qB1 LEU 465 H 0.09 0.34 -0.26 -0.55 8.37 8.00 1a4qB1 LEU 465 HA 0.05 0.14 0.22 -0.75 4.35 4.01 1a4qB1 LEU 465 HB2 0.04 0.09 0.08 -0.04 1.64 1.80 1a4qB1 LEU 465 HB3 0.03 -0.05 0.08 -0.04 1.64 1.65 1a4qB1 LEU 465 HG 0.04 -0.02 0.02 -0.04 1.64 1.63 1a4qB1 LEU 465 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1a4qB1 LEU 465 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78