============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 2 1.000 8.646 63.915 78.365 -99.200 -91.000 PHE 6 1.000 17.598 66.715 83.632 -99.200 -91.000 TYR 9 0.840 14.273 68.788 93.062 -99.200 -91.000 PHE 11 1.000 23.308 68.180 86.122 -99.200 -91.000 TYR 12 0.840 22.342 64.864 94.565 -99.200 -91.000 TRP 26 1.040 33.147 68.492 79.929 -99.200 -91.000 TRP6 26 1.020 31.493 66.965 79.200 -99.200 -91.000 TYR 42 0.840 24.620 69.428 61.696 -99.200 -91.000 PHE 46 1.000 28.580 81.101 62.727 -99.200 -91.000 PHE 50 1.000 30.185 92.069 63.139 -99.200 -91.000 PHE 62 1.000 17.296 74.188 67.356 -99.200 -91.000 PHE 66 1.000 17.940 68.410 70.231 -99.200 -91.000 TYR 75 0.840 33.531 66.910 84.528 -99.200 -91.000 HIS 80 0.900 36.081 65.419 90.004 -99.200 -91.000 TYR 85 0.840 20.488 67.271 79.922 -99.200 -91.000 TRP 91 1.040 13.297 67.697 69.994 -99.200 -91.000 TRP6 91 1.020 13.182 69.882 69.092 -99.200 -91.000 PHE 101 1.000 10.790 87.192 82.155 -99.200 -91.000 PHE 139 1.000 25.898 98.063 96.330 -99.200 -91.000 HIS 143 0.900 23.949 99.417 92.606 -99.200 -91.000 TYR 146 0.840 24.157 101.885 86.271 -99.200 -91.000 TYR 174 0.840 31.255 90.510 108.576 -99.200 -91.000 HIS 227 0.900 14.946 85.521 92.228 -99.200 -91.000 HIS 247 0.900 16.174 79.923 97.577 -99.200 -91.000 TYR 248 0.840 17.784 81.426 92.301 -99.200 -91.000 PHE 263 1.000 37.548 83.678 69.165 -99.200 -91.000 TYR 266 0.840 38.719 74.377 78.961 -99.200 -91.000 HIS 281 0.900 21.644 81.128 74.129 -99.200 -91.000 TRP 292 1.040 15.631 86.353 82.192 -99.200 -91.000 TRP6 292 1.020 17.515 87.673 81.625 -99.200 -91.000 HIS 293 0.900 21.734 81.101 78.593 -99.200 -91.000 HIS 299 0.900 39.760 87.482 72.021 -99.200 -91.000 TRP 302 1.040 41.803 91.010 72.660 -99.200 -91.000 TRP6 302 1.020 43.936 91.891 73.188 -99.200 -91.000 TRP 316 1.040 26.304 84.014 62.657 -99.200 -91.000 TRP6 316 1.020 25.559 82.634 60.885 -99.200 -91.000 PHE 324 1.000 15.813 77.306 63.005 -99.200 -91.000 TYR 333 0.840 25.544 95.103 76.271 -99.200 -91.000 TYR 334 0.840 31.518 91.166 82.118 -99.200 -91.000 TYR 411 0.840 35.164 98.237 69.318 -99.200 -91.000 TYR 415 0.840 39.589 94.451 70.944 -99.200 -91.000 PHE 424 1.000 28.566 107.686 90.962 -99.200 -91.000 TYR 428 0.840 27.258 109.814 86.689 -99.200 -91.000 TYR 439 0.840 30.674 109.224 81.098 -99.200 -91.000 TYR 443 0.840 25.738 109.513 75.769 -99.200 -91.000 PHE 457 1.000 22.438 107.510 68.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2qA1 THR 2 HA 0.06 -0.10 0.13 -0.75 4.39 3.72 1l2qA1 THR 2 HB -0.08 -0.02 0.03 -0.04 4.32 4.20 1l2qA1 THR 2 HG23 -0.13 0.04 -0.17 -0.04 1.22 0.92 1l2qA1 PHE 3 H -0.29 0.08 -0.00 -0.55 8.34 7.58 1l2qA1 PHE 3 HA 0.09 0.09 0.60 -0.75 4.62 4.64 1l2qA1 PHE 3 HB2 0.11 0.01 -0.03 -0.04 3.15 3.21 1l2qA1 PHE 3 HB3 0.12 -0.14 -0.14 -0.04 3.06 2.85 1l2qA1 PHE 3 HD2 0.10 -0.08 -0.39 -0.04 7.28 6.87 1l2qA1 PHE 3 HE2 0.09 0.01 -0.10 -0.04 7.38 7.33 1l2qA1 PHE 3 HZ 0.08 0.06 -0.05 -0.04 7.32 7.36 1l2qA1 ARG 4 H 0.23 0.06 0.13 -0.55 8.46 8.33 1l2qA1 ARG 4 HA 0.06 0.14 0.47 -0.75 4.34 4.25 1l2qA1 ARG 4 HB2 0.09 0.00 0.10 -0.04 1.90 2.05 1l2qA1 ARG 4 HB3 0.14 0.00 0.15 -0.04 1.80 2.05 1l2qA1 ARG 4 HG2 0.08 0.02 -0.26 -0.04 1.67 1.47 1l2qA1 ARG 4 HG3 0.05 0.00 0.01 -0.04 1.67 1.70 1l2qA1 ARG 4 HD2 0.05 0.00 -0.01 -0.04 3.22 3.23 1l2qA1 ARG 4 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.21 1l2qA1 LYS 5 H 0.31 0.16 0.03 -0.55 8.42 8.37 1l2qA1 LYS 5 HA 0.30 0.16 0.48 -0.75 4.32 4.50 1l2qA1 LYS 5 HB2 0.12 0.04 0.05 -0.04 1.87 2.03 1l2qA1 LYS 5 HB3 0.11 0.10 -0.18 -0.04 1.79 1.77 1l2qA1 LYS 5 HG2 0.12 -0.13 -0.13 -0.04 1.46 1.28 1l2qA1 LYS 5 HG3 0.11 0.09 -0.36 -0.04 1.46 1.25 1l2qA1 LYS 5 HD2 0.05 0.02 -0.09 -0.04 1.69 1.62 1l2qA1 LYS 5 HD3 0.04 -0.08 -0.08 -0.04 1.68 1.51 1l2qA1 LYS 5 HE2 0.06 0.05 -0.04 -0.04 2.99 3.01 1l2qA1 LYS 5 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.88 1l2qA1 SER 6 H 0.21 0.15 0.07 -0.55 8.46 8.35 1l2qA1 SER 6 HA -0.15 -0.00 0.44 -0.75 4.49 4.02 1l2qA1 SER 6 HB2 0.07 -0.04 0.10 -0.04 3.95 4.05 1l2qA1 SER 6 HB3 0.02 0.17 0.01 -0.04 3.93 4.08 1l2qA1 PHE 7 H 0.11 0.08 0.21 -0.55 8.34 8.18 1l2qA1 PHE 7 HA 0.08 -0.04 0.43 -0.75 4.62 4.33 1l2qA1 PHE 7 HB2 0.03 -0.07 0.13 -0.04 3.15 3.19 1l2qA1 PHE 7 HB3 -0.04 0.09 0.06 -0.04 3.06 3.13 1l2qA1 PHE 7 HD2 0.12 0.14 -0.26 -0.04 7.28 7.24 1l2qA1 PHE 7 HE2 0.24 0.01 -0.20 -0.04 7.38 7.38 1l2qA1 PHE 7 HZ 0.31 -0.06 -0.18 -0.04 7.32 7.35 1l2qA1 ASP 8 H -0.72 0.01 0.24 -0.55 8.40 7.39 1l2qA1 ASP 8 HA 0.01 0.42 0.60 -0.75 4.63 4.91 1l2qA1 ASP 8 HB2 0.01 -0.08 0.17 -0.04 2.71 2.77 1l2qA1 ASP 8 HB3 0.03 0.26 -0.10 -0.04 2.70 2.85 1l2qA1 CYS 9 H -0.14 0.31 0.14 -0.55 8.50 8.26 1l2qA1 CYS 9 HA -0.03 0.08 0.43 -0.75 4.58 4.30 1l2qA1 CYS 9 HB2 -0.26 -0.01 0.11 -0.04 2.97 2.77 1l2qA1 CYS 9 HB3 -0.18 0.18 0.16 -0.04 2.97 3.09 1l2qA1 TYR 10 H -0.20 0.13 -0.29 -0.55 8.29 7.38 1l2qA1 TYR 10 HA 0.02 0.10 0.49 -0.75 4.56 4.41 1l2qA1 TYR 10 HB2 -0.06 0.01 0.03 -0.04 3.06 3.00 1l2qA1 TYR 10 HB3 -0.02 0.04 0.01 -0.04 2.98 2.97 1l2qA1 TYR 10 HD2 -0.05 -0.00 -0.00 -0.04 7.15 7.05 1l2qA1 TYR 10 HE2 -0.04 0.05 -0.01 -0.04 6.85 6.80 1l2qA1 ASP 11 H -0.16 0.16 -0.11 -0.55 8.40 7.74 1l2qA1 ASP 11 HA -0.04 0.07 0.42 -0.75 4.63 4.33 1l2qA1 ASP 11 HB2 -1.21 0.09 0.15 -0.04 2.71 1.70 1l2qA1 ASP 11 HB3 -0.19 0.02 0.04 -0.04 2.70 2.53 1l2qA1 PHE 12 H -0.12 0.39 -0.26 -0.55 8.34 7.79 1l2qA1 PHE 12 HA 0.27 0.04 0.31 -0.75 4.62 4.48 1l2qA1 PHE 12 HB2 0.23 0.08 0.01 -0.04 3.15 3.43 1l2qA1 PHE 12 HB3 0.04 0.12 0.08 -0.04 3.06 3.25 1l2qA1 PHE 12 HD2 0.21 0.02 -0.24 -0.04 7.28 7.23 1l2qA1 PHE 12 HE2 -0.06 -0.03 -0.16 -0.04 7.38 7.09 1l2qA1 PHE 12 HZ -0.11 0.02 -0.28 -0.04 7.32 6.90 1l2qA1 TYR 13 H 0.26 0.51 -0.16 -0.55 8.29 8.35 1l2qA1 TYR 13 HA 0.07 -0.04 0.35 -0.75 4.56 4.19 1l2qA1 TYR 13 HB2 0.03 0.01 0.11 -0.04 3.06 3.17 1l2qA1 TYR 13 HB3 0.03 0.14 0.15 -0.04 2.98 3.26 1l2qA1 TYR 13 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.03 1l2qA1 TYR 13 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1l2qA1 ASP 14 H 0.12 0.50 -0.18 -0.55 8.40 8.29 1l2qA1 ASP 14 HA -0.06 0.00 0.35 -0.75 4.63 4.17 1l2qA1 ASP 14 HB2 0.01 0.12 0.18 -0.04 2.71 2.98 1l2qA1 ASP 14 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 1l2qA1 ARG 15 H -0.10 0.59 -0.14 -0.55 8.46 8.25 1l2qA1 ARG 15 HA -0.13 0.04 0.46 -0.75 4.34 3.95 1l2qA1 ARG 15 HB2 -0.26 0.06 0.12 -0.04 1.90 1.78 1l2qA1 ARG 15 HB3 -0.20 -0.07 0.10 -0.04 1.80 1.59 1l2qA1 ARG 15 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 1l2qA1 ARG 15 HG3 -0.00 0.17 0.10 -0.04 1.67 1.90 1l2qA1 ARG 15 HD2 0.18 -0.04 -0.06 -0.04 3.22 3.27 1l2qA1 ARG 15 HD3 -0.01 0.06 0.07 -0.04 3.22 3.29 1l2qA1 ALA 16 H -0.33 0.63 -0.16 -0.55 8.40 8.00 1l2qA1 ALA 16 HA -0.35 0.02 0.25 -0.75 4.34 3.51 1l2qA1 ALA 16 HB3 -0.28 -0.02 0.04 -0.04 1.41 1.10 1l2qA1 LYS 17 H -0.30 0.40 -0.44 -0.55 8.42 7.52 1l2qA1 LYS 17 HA -0.21 0.06 0.59 -0.75 4.32 4.00 1l2qA1 LYS 17 HB2 -0.24 0.16 0.09 -0.04 1.87 1.83 1l2qA1 LYS 17 HB3 -0.19 -0.06 0.07 -0.04 1.79 1.57 1l2qA1 LYS 17 HG2 -0.78 0.20 0.02 -0.04 1.46 0.86 1l2qA1 LYS 17 HG3 -0.63 -0.06 -0.02 -0.04 1.46 0.71 1l2qA1 LYS 17 HD2 -0.26 0.02 -0.04 -0.04 1.69 1.37 1l2qA1 LYS 17 HD3 -0.47 -0.09 -0.05 -0.04 1.68 1.02 1l2qA1 LYS 17 HE2 -0.12 0.05 0.03 -0.04 2.99 2.90 1l2qA1 LYS 17 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.84 1l2qA1 VAL 18 H -0.16 0.24 -0.19 -0.55 8.24 7.57 1l2qA1 VAL 18 HA -0.09 0.22 0.99 -0.75 4.13 4.50 1l2qA1 VAL 18 HB -0.06 -0.05 0.15 -0.04 2.12 2.12 1l2qA1 VAL 18 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1l2qA1 VAL 18 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.82 1l2qA1 GLY 19 H -0.16 0.21 -0.08 -0.55 8.43 7.85 1l2qA1 GLY 19 HA2 -0.10 -0.02 0.47 -0.51 4.01 3.85 1l2qA1 GLY 19 HA3 -0.15 0.23 0.36 -0.51 4.01 3.93 1l2qA1 GLU 20 H -0.06 0.15 0.21 -0.55 8.60 8.35 1l2qA1 GLU 20 HA -0.02 0.02 0.45 -0.75 4.29 3.99 1l2qA1 GLU 20 HB2 -0.01 0.00 0.17 -0.04 2.09 2.22 1l2qA1 GLU 20 HB3 0.01 -0.06 0.13 -0.04 1.99 2.04 1l2qA1 GLU 20 HG2 0.03 0.24 -0.14 -0.04 2.34 2.43 1l2qA1 GLU 20 HG3 0.01 -0.04 0.08 -0.04 2.34 2.34 1l2qA1 LYS 21 H -0.01 0.05 0.25 -0.55 8.42 8.15 1l2qA1 LYS 21 HA -0.01 0.28 0.66 -0.75 4.32 4.50 1l2qA1 LYS 21 HB2 0.00 -0.10 0.13 -0.04 1.87 1.87 1l2qA1 LYS 21 HB3 0.01 -0.01 0.09 -0.04 1.79 1.83 1l2qA1 LYS 21 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1l2qA1 LYS 21 HG3 -0.02 -0.01 0.14 -0.04 1.46 1.53 1l2qA1 LYS 21 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 1l2qA1 LYS 21 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1l2qA1 LYS 21 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1l2qA1 LYS 21 HE3 -0.02 0.09 0.03 -0.04 2.99 3.06 1l2qA1 CYS 22 H 0.10 0.72 0.30 -0.55 8.50 9.07 1l2qA1 CYS 22 HA 0.09 -0.02 0.63 -0.75 4.58 4.53 1l2qA1 CYS 22 HB2 0.15 0.14 -0.38 -0.04 2.97 2.84 1l2qA1 CYS 22 HB3 0.28 0.00 -0.20 -0.04 2.97 3.01 1l2qA1 THR 23 H 0.07 0.09 0.15 -0.55 8.28 8.04 1l2qA1 THR 23 HA 0.11 0.21 0.60 -0.75 4.39 4.55 1l2qA1 THR 23 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 1l2qA1 THR 23 HG23 -0.00 0.05 0.07 -0.04 1.22 1.30 1l2qA1 GLN 24 H 0.10 0.21 0.21 -0.55 8.47 8.44 1l2qA1 GLN 24 HA -0.62 0.17 0.41 -0.75 4.36 3.56 1l2qA1 GLN 24 HB2 0.14 0.09 0.15 -0.04 2.15 2.49 1l2qA1 GLN 24 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1l2qA1 GLN 24 HG2 -0.11 -0.03 -0.02 -0.04 2.40 2.21 1l2qA1 GLN 24 HG3 -0.31 0.02 0.07 -0.04 2.39 2.13 1l2qA1 GLN 24 HE21 0.10 0.01 0.02 -0.04 6.97 7.06 1l2qA1 GLN 24 HE22 0.14 -0.01 0.06 -0.04 7.69 7.84 1l2qA1 ASP 25 H -0.04 0.10 -0.14 -0.55 8.40 7.78 1l2qA1 ASP 25 HA -0.12 0.11 0.47 -0.75 4.63 4.34 1l2qA1 ASP 25 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.67 1l2qA1 ASP 25 HB3 -0.05 0.08 -0.06 -0.04 2.70 2.63 1l2qA1 ASP 26 H -0.03 0.07 -0.31 -0.55 8.40 7.58 1l2qA1 ASP 26 HA -0.04 0.09 0.35 -0.75 4.63 4.28 1l2qA1 ASP 26 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 1l2qA1 ASP 26 HB3 0.04 0.07 -0.01 -0.04 2.70 2.76 1l2qA1 TRP 27 H -0.01 0.24 -0.52 -0.55 7.97 7.13 1l2qA1 TRP 27 HA -0.17 0.05 0.54 -0.75 4.62 4.29 1l2qA1 TRP 27 HB2 -0.55 0.06 -0.00 -0.04 3.23 2.70 1l2qA1 TRP 27 HB3 -0.60 0.08 0.17 -0.04 3.23 2.83 1l2qA1 TRP 27 HD1 -0.25 -0.06 -0.09 -0.04 7.22 6.77 1l2qA1 TRP 27 HE1 0.01 0.49 0.06 -0.04 10.20 10.72 1l2qA1 TRP 27 HE3 -0.02 -0.04 -0.10 -0.04 7.59 7.39 1l2qA1 TRP 27 HZ2 0.04 0.18 0.05 -0.04 7.44 7.67 1l2qA1 TRP 27 HZ3 0.02 0.11 -0.12 -0.04 7.13 7.10 1l2qA1 TRP 27 HH2 0.01 0.18 -0.72 -0.04 7.19 6.61 1l2qA1 ASP 28 H -0.17 0.64 0.14 -0.55 8.40 8.46 1l2qA1 ASP 28 HA -0.49 0.04 0.44 -0.75 4.63 3.86 1l2qA1 ASP 28 HB2 -0.58 -0.02 0.12 -0.04 2.71 2.19 1l2qA1 ASP 28 HB3 -2.31 -0.04 0.04 -0.04 2.70 0.35 1l2qA1 LEU 29 H -0.20 0.60 -0.04 -0.55 8.37 8.18 1l2qA1 LEU 29 HA -0.10 0.19 0.79 -0.75 4.35 4.48 1l2qA1 LEU 29 HB2 -0.08 0.06 0.01 -0.04 1.64 1.59 1l2qA1 LEU 29 HB3 -0.06 -0.02 0.13 -0.04 1.64 1.65 1l2qA1 LEU 29 HG -0.14 -0.07 0.08 -0.04 1.64 1.46 1l2qA1 LEU 29 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.83 1l2qA1 LEU 29 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 1l2qA1 MET 30 H -0.18 0.12 -0.49 -0.55 8.47 7.37 1l2qA1 MET 30 HA -0.10 0.16 0.85 -0.75 4.52 4.67 1l2qA1 MET 30 HB2 -0.07 -0.01 -0.16 -0.04 2.15 1.86 1l2qA1 MET 30 HB3 -0.08 0.22 0.21 -0.04 2.03 2.34 1l2qA1 MET 30 HG2 -0.08 0.02 -0.20 -0.04 2.63 2.34 1l2qA1 MET 30 HG3 -0.07 -0.02 -0.01 -0.04 2.56 2.43 1l2qA1 MET 30 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1l2qA1 LYS 31 H -0.19 0.60 0.30 -0.55 8.42 8.58 1l2qA1 LYS 31 HA -0.19 0.01 0.39 -0.75 4.32 3.78 1l2qA1 LYS 31 HB2 -0.51 -0.00 0.25 -0.04 1.87 1.57 1l2qA1 LYS 31 HB3 -0.49 0.04 0.03 -0.04 1.79 1.34 1l2qA1 LYS 31 HG2 -0.07 -0.02 0.05 -0.04 1.46 1.38 1l2qA1 LYS 31 HG3 -0.05 0.05 0.08 -0.04 1.46 1.50 1l2qA1 LYS 31 HD2 0.35 -0.06 -0.10 -0.04 1.69 1.84 1l2qA1 LYS 31 HD3 0.17 0.09 -0.02 -0.04 1.68 1.88 1l2qA1 LYS 31 HE2 0.08 -0.06 -0.03 -0.04 2.99 2.94 1l2qA1 LYS 31 HE3 0.17 0.03 -0.05 -0.04 2.99 3.10 1l2qA1 ILE 32 H -0.60 0.55 0.02 -0.55 8.25 7.67 1l2qA1 ILE 32 HA -0.44 0.04 0.43 -0.75 4.18 3.46 1l2qA1 ILE 32 HB -0.38 0.15 0.09 -0.04 1.89 1.71 1l2qA1 ILE 32 HG12 -1.68 0.03 0.01 -0.04 1.49 -0.19 1l2qA1 ILE 32 HG13 -0.59 -0.03 -0.06 -0.04 1.21 0.49 1l2qA1 ILE 32 HG23 -0.13 -0.04 -0.26 -0.04 0.93 0.46 1l2qA1 ILE 32 HD13 -0.48 -0.00 -0.08 -0.04 0.88 0.27 1l2qA1 PRO 33 HA -0.09 0.06 0.51 -0.51 4.44 4.41 1l2qA1 PRO 33 HB2 -0.07 -0.06 -0.05 -0.04 2.28 2.05 1l2qA1 PRO 33 HB3 -0.06 0.32 0.13 -0.04 2.02 2.37 1l2qA1 PRO 33 HG2 -0.12 0.09 -0.23 -0.04 2.03 1.73 1l2qA1 PRO 33 HG3 -0.10 0.05 -0.24 -0.04 2.03 1.70 1l2qA1 PRO 33 HD2 -0.26 -0.13 -0.37 -0.04 3.68 2.89 1l2qA1 PRO 33 HD3 -0.16 0.28 0.03 -0.04 3.65 3.77 1l2qA1 MET 34 H -0.14 0.64 -0.31 -0.55 8.47 8.11 1l2qA1 MET 34 HA -0.07 -0.01 0.43 -0.75 4.52 4.11 1l2qA1 MET 34 HB2 -0.11 0.19 0.13 -0.04 2.15 2.32 1l2qA1 MET 34 HB3 -0.07 -0.08 -0.03 -0.04 2.03 1.80 1l2qA1 MET 34 HG2 -0.06 -0.09 0.03 -0.04 2.63 2.47 1l2qA1 MET 34 HG3 -0.09 0.11 0.07 -0.04 2.56 2.61 1l2qA1 MET 34 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 1l2qA1 LYS 35 H -0.14 0.58 -0.05 -0.55 8.42 8.25 1l2qA1 LYS 35 HA -0.06 0.00 0.46 -0.75 4.32 3.97 1l2qA1 LYS 35 HB2 -0.12 0.09 0.14 -0.04 1.87 1.94 1l2qA1 LYS 35 HB3 -0.14 0.07 0.16 -0.04 1.79 1.84 1l2qA1 LYS 35 HG2 -0.06 0.07 0.01 -0.04 1.46 1.44 1l2qA1 LYS 35 HG3 -0.04 -0.08 -0.14 -0.04 1.46 1.16 1l2qA1 LYS 35 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 1l2qA1 LYS 35 HD3 -0.03 -0.10 0.08 -0.04 1.68 1.60 1l2qA1 LYS 35 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1l2qA1 LYS 35 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 1l2qA1 ALA 36 H -0.09 0.63 -0.08 -0.55 8.40 8.31 1l2qA1 ALA 36 HA -0.04 0.00 0.42 -0.75 4.34 3.97 1l2qA1 ALA 36 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 1l2qA1 MET 37 H -0.06 0.58 -0.19 -0.55 8.47 8.25 1l2qA1 MET 37 HA -0.05 -0.09 0.44 -0.75 4.52 4.06 1l2qA1 MET 37 HB2 -0.06 0.21 0.21 -0.04 2.15 2.47 1l2qA1 MET 37 HB3 -0.05 0.14 0.18 -0.04 2.03 2.25 1l2qA1 MET 37 HG2 -0.04 -0.05 -0.05 -0.04 2.63 2.44 1l2qA1 MET 37 HG3 -0.05 -0.09 0.06 -0.04 2.56 2.44 1l2qA1 MET 37 HE3 -0.06 0.01 -0.05 -0.04 2.10 1.96 1l2qA1 GLU 38 H -0.04 0.64 -0.10 -0.55 8.60 8.55 1l2qA1 GLU 38 HA -0.03 -0.01 0.44 -0.75 4.29 3.93 1l2qA1 GLU 38 HB2 -0.04 0.04 0.13 -0.04 2.09 2.18 1l2qA1 GLU 38 HB3 -0.03 0.10 0.22 -0.04 1.99 2.24 1l2qA1 GLU 38 HG2 -0.01 -0.02 -0.28 -0.04 2.34 1.99 1l2qA1 GLU 38 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.23 1l2qA1 LEU 39 H 0.00 0.71 -0.07 -0.55 8.37 8.46 1l2qA1 LEU 39 HA 0.11 0.02 0.44 -0.75 4.35 4.16 1l2qA1 LEU 39 HB2 0.04 0.06 0.09 -0.04 1.64 1.79 1l2qA1 LEU 39 HB3 0.16 -0.07 0.04 -0.04 1.64 1.73 1l2qA1 LEU 39 HG 0.03 0.17 0.09 -0.04 1.64 1.88 1l2qA1 LEU 39 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 1l2qA1 LEU 39 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.93 1l2qA1 LYS 40 H -0.00 0.54 -0.24 -0.55 8.42 8.17 1l2qA1 LYS 40 HA 0.01 -0.02 0.36 -0.75 4.32 3.91 1l2qA1 LYS 40 HB2 -0.06 0.00 0.04 -0.04 1.87 1.80 1l2qA1 LYS 40 HB3 -0.05 0.14 0.16 -0.04 1.79 2.00 1l2qA1 LYS 40 HG2 -0.08 0.06 -0.26 -0.04 1.46 1.14 1l2qA1 LYS 40 HG3 -0.14 -0.08 -0.01 -0.04 1.46 1.19 1l2qA1 LYS 40 HD2 -0.13 -0.22 -0.05 -0.04 1.69 1.26 1l2qA1 LYS 40 HD3 -0.09 0.08 -0.02 -0.04 1.68 1.61 1l2qA1 LYS 40 HE2 -0.11 0.13 -0.02 -0.04 2.99 2.94 1l2qA1 LYS 40 HE3 -0.22 -0.04 0.01 -0.04 2.99 2.71 1l2qA1 GLN 41 H -0.02 0.50 -0.12 -0.55 8.47 8.28 1l2qA1 GLN 41 HA -0.02 0.02 0.48 -0.75 4.36 4.08 1l2qA1 GLN 41 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.17 1l2qA1 GLN 41 HB3 -0.03 0.11 0.15 -0.04 2.02 2.22 1l2qA1 GLN 41 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.30 1l2qA1 GLN 41 HG3 -0.03 0.03 -0.17 -0.04 2.39 2.17 1l2qA1 GLN 41 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 1l2qA1 GLN 41 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.63 1l2qA1 LYS 42 H -0.02 0.62 -0.01 -0.55 8.42 8.45 1l2qA1 LYS 42 HA -0.10 0.01 0.41 -0.75 4.32 3.89 1l2qA1 LYS 42 HB2 -0.11 0.00 0.13 -0.04 1.87 1.85 1l2qA1 LYS 42 HB3 -0.28 0.00 0.01 -0.04 1.79 1.48 1l2qA1 LYS 42 HG2 -0.08 -0.05 0.05 -0.04 1.46 1.33 1l2qA1 LYS 42 HG3 -0.06 0.16 0.11 -0.04 1.46 1.63 1l2qA1 LYS 42 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 1l2qA1 LYS 42 HD3 -0.10 -0.02 -0.02 -0.04 1.68 1.50 1l2qA1 LYS 42 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1l2qA1 LYS 42 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1l2qA1 TYR 43 H 0.10 0.46 -0.32 -0.55 8.29 7.98 1l2qA1 TYR 43 HA 0.01 0.13 0.71 -0.75 4.56 4.65 1l2qA1 TYR 43 HB2 0.00 0.15 0.06 -0.04 3.06 3.22 1l2qA1 TYR 43 HB3 0.03 -0.11 0.04 -0.04 2.98 2.90 1l2qA1 TYR 43 HD2 0.01 0.07 0.06 -0.04 7.15 7.24 1l2qA1 TYR 43 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1l2qA1 GLY 44 H 0.03 0.29 -0.48 -0.55 8.43 7.72 1l2qA1 GLY 44 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1l2qA1 GLY 44 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 1l2qA1 LEU 45 H 0.02 0.45 -0.06 -0.55 8.37 8.23 1l2qA1 LEU 45 HA 0.03 0.06 0.40 -0.75 4.35 4.09 1l2qA1 LEU 45 HB2 -0.13 -0.09 0.08 -0.04 1.64 1.45 1l2qA1 LEU 45 HB3 -0.16 -0.09 -0.07 -0.04 1.64 1.29 1l2qA1 LEU 45 HG 0.08 0.11 -0.07 -0.04 1.64 1.72 1l2qA1 LEU 45 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1l2qA1 LEU 45 HD23 0.11 0.03 -0.23 -0.04 0.89 0.77 1l2qA1 ASP 46 H -0.01 0.28 0.12 -0.55 8.40 8.24 1l2qA1 ASP 46 HA -0.23 -0.00 0.68 -0.75 4.63 4.33 1l2qA1 ASP 46 HB2 -0.04 0.16 -0.20 -0.04 2.71 2.59 1l2qA1 ASP 46 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1l2qA1 PHE 47 H -0.38 0.10 0.08 -0.55 8.34 7.59 1l2qA1 PHE 47 HA -0.63 0.20 0.55 -0.75 4.62 3.98 1l2qA1 PHE 47 HB2 -0.45 -0.10 0.02 -0.04 3.15 2.58 1l2qA1 PHE 47 HB3 -0.58 0.18 0.05 -0.04 3.06 2.66 1l2qA1 PHE 47 HD2 -0.97 -0.00 -0.29 -0.04 7.28 5.97 1l2qA1 PHE 47 HE2 -0.39 0.05 -0.15 -0.04 7.38 6.85 1l2qA1 PHE 47 HZ -0.20 0.06 -0.08 -0.04 7.32 7.06 1l2qA1 LYS 48 H 0.01 0.02 -0.28 -0.55 8.42 7.61 1l2qA1 LYS 48 HA 0.04 0.01 0.27 -0.75 4.32 3.88 1l2qA1 LYS 48 HB2 0.16 0.09 -0.15 -0.04 1.87 1.93 1l2qA1 LYS 48 HB3 0.08 0.03 0.14 -0.04 1.79 2.00 1l2qA1 LYS 48 HG2 0.05 -0.00 -0.02 -0.04 1.46 1.45 1l2qA1 LYS 48 HG3 0.08 0.03 -0.26 -0.04 1.46 1.27 1l2qA1 LYS 48 HD2 0.13 -0.01 -0.05 -0.04 1.69 1.72 1l2qA1 LYS 48 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.70 1l2qA1 LYS 48 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.98 1l2qA1 LYS 48 HE3 0.08 0.09 0.02 -0.04 2.99 3.14 1l2qA1 GLY 49 H 0.03 -0.03 -0.27 -0.55 8.43 7.61 1l2qA1 GLY 49 HA2 -0.05 -0.06 0.23 -0.51 4.01 3.63 1l2qA1 GLY 49 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 1l2qA1 GLU 50 H 0.23 0.46 -0.44 -0.55 8.60 8.30 1l2qA1 GLU 50 HA 0.16 0.08 0.55 -0.75 4.29 4.32 1l2qA1 GLU 50 HB2 0.49 0.05 -0.04 -0.04 2.09 2.55 1l2qA1 GLU 50 HB3 0.14 0.06 -0.25 -0.04 1.99 1.89 1l2qA1 GLU 50 HG2 0.13 -0.00 -0.02 -0.04 2.34 2.41 1l2qA1 GLU 50 HG3 0.19 0.12 -0.02 -0.04 2.34 2.60 1l2qA1 PHE 51 H 0.38 0.13 0.15 -0.55 8.34 8.44 1l2qA1 PHE 51 HA 0.19 0.04 0.54 -0.75 4.62 4.64 1l2qA1 PHE 51 HB2 0.03 -0.01 0.08 -0.04 3.15 3.21 1l2qA1 PHE 51 HB3 0.06 0.04 -0.09 -0.04 3.06 3.03 1l2qA1 PHE 51 HD2 0.06 -0.02 -0.03 -0.04 7.28 7.26 1l2qA1 PHE 51 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.32 1l2qA1 PHE 51 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.15 1l2qA1 ILE 52 H 0.10 0.06 -0.00 -0.55 8.25 7.86 1l2qA1 ILE 52 HA -0.30 0.25 0.70 -0.75 4.18 4.07 1l2qA1 ILE 52 HB -0.07 -0.08 0.04 -0.04 1.89 1.74 1l2qA1 ILE 52 HG12 -0.02 0.13 -0.11 -0.04 1.49 1.45 1l2qA1 ILE 52 HG13 0.07 -0.23 -0.44 -0.04 1.21 0.57 1l2qA1 ILE 52 HG23 -0.16 0.07 -0.12 -0.04 0.93 0.68 1l2qA1 ILE 52 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 1l2qA1 PRO 53 HA -0.66 -0.02 0.42 -0.51 4.44 3.67 1l2qA1 PRO 53 HB2 -0.97 -0.05 -0.07 -0.04 2.28 1.15 1l2qA1 PRO 53 HB3 -3.96 0.02 0.03 -0.04 2.02 -1.93 1l2qA1 PRO 53 HG2 -0.60 0.07 0.02 -0.04 2.03 1.48 1l2qA1 PRO 53 HG3 -0.95 0.08 0.05 -0.04 2.03 1.16 1l2qA1 PRO 53 HD2 -0.61 0.24 0.08 -0.04 3.68 3.35 1l2qA1 PRO 53 HD3 -1.89 0.13 -0.08 -0.04 3.65 1.76 1l2qA1 THR 54 H -0.18 0.05 0.18 -0.55 8.28 7.79 1l2qA1 THR 54 HA -0.13 0.26 0.78 -0.75 4.39 4.55 1l2qA1 THR 54 HB -0.04 -0.00 0.16 -0.04 4.32 4.39 1l2qA1 THR 54 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.01 1l2qA1 ASP 55 H -0.11 0.05 0.05 -0.55 8.40 7.83 1l2qA1 ASP 55 HA 0.03 0.22 0.89 -0.75 4.63 5.01 1l2qA1 ASP 55 HB2 0.11 0.09 0.08 -0.04 2.71 2.96 1l2qA1 ASP 55 HB3 0.19 0.00 0.24 -0.04 2.70 3.09 1l2qA1 LYS 56 H 0.02 0.32 0.06 -0.55 8.42 8.26 1l2qA1 LYS 56 HA 0.06 0.12 0.35 -0.75 4.32 4.10 1l2qA1 LYS 56 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1l2qA1 LYS 56 HB3 0.04 0.00 0.08 -0.04 1.79 1.87 1l2qA1 LYS 56 HG2 0.17 -0.04 -0.12 -0.04 1.46 1.42 1l2qA1 LYS 56 HG3 0.03 0.06 0.04 -0.04 1.46 1.55 1l2qA1 LYS 56 HD2 -0.05 0.00 0.01 -0.04 1.69 1.61 1l2qA1 LYS 56 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1l2qA1 LYS 56 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 1l2qA1 LYS 56 HE3 -0.15 0.08 -0.01 -0.04 2.99 2.87 1l2qA1 ASP 57 H 0.09 0.08 -0.18 -0.55 8.40 7.85 1l2qA1 ASP 57 HA 0.12 0.15 0.48 -0.75 4.63 4.63 1l2qA1 ASP 57 HB2 0.10 0.00 0.07 -0.04 2.71 2.84 1l2qA1 ASP 57 HB3 0.10 0.00 -0.00 -0.04 2.70 2.75 1l2qA1 MET 58 H 0.17 0.09 -0.20 -0.55 8.47 7.99 1l2qA1 MET 58 HA 0.20 0.14 0.43 -0.75 4.52 4.53 1l2qA1 MET 58 HB2 0.26 -0.01 0.12 -0.04 2.15 2.47 1l2qA1 MET 58 HB3 0.44 0.09 0.10 -0.04 2.03 2.62 1l2qA1 MET 58 HG2 0.39 0.08 -0.01 -0.04 2.63 3.05 1l2qA1 MET 58 HG3 0.42 -0.04 -0.11 -0.04 2.56 2.80 1l2qA1 MET 58 HE3 0.13 0.08 0.11 -0.04 2.10 2.38 1l2qA1 MET 59 H 0.21 0.34 -0.24 -0.55 8.47 8.23 1l2qA1 MET 59 HA 0.33 0.03 0.42 -0.75 4.52 4.55 1l2qA1 MET 59 HB2 0.23 0.08 0.13 -0.04 2.15 2.56 1l2qA1 MET 59 HB3 0.32 0.05 -0.02 -0.04 2.03 2.35 1l2qA1 MET 59 HG2 -0.14 0.02 -0.04 -0.04 2.63 2.43 1l2qA1 MET 59 HG3 -0.07 0.01 -0.04 -0.04 2.56 2.42 1l2qA1 MET 59 HE3 -0.11 0.01 -0.22 -0.04 2.10 1.74 1l2qA1 GLU 60 H 0.20 0.51 -0.17 -0.55 8.60 8.59 1l2qA1 GLU 60 HA -0.72 0.07 0.44 -0.75 4.29 3.32 1l2qA1 GLU 60 HB2 0.14 0.05 0.13 -0.04 2.09 2.37 1l2qA1 GLU 60 HB3 0.06 0.09 0.17 -0.04 1.99 2.27 1l2qA1 GLU 60 HG2 -0.06 -0.02 -0.18 -0.04 2.34 2.04 1l2qA1 GLU 60 HG3 -0.36 -0.01 0.06 -0.04 2.34 1.99 1l2qA1 LYS 61 H 0.08 0.42 -0.25 -0.55 8.42 8.12 1l2qA1 LYS 61 HA -0.12 0.02 0.47 -0.75 4.32 3.95 1l2qA1 LYS 61 HB2 0.13 0.07 0.15 -0.04 1.87 2.17 1l2qA1 LYS 61 HB3 0.15 -0.01 0.05 -0.04 1.79 1.94 1l2qA1 LYS 61 HG2 0.21 -0.07 0.04 -0.04 1.46 1.61 1l2qA1 LYS 61 HG3 0.13 0.18 0.09 -0.04 1.46 1.82 1l2qA1 LYS 61 HD2 0.26 0.12 0.09 -0.04 1.69 2.11 1l2qA1 LYS 61 HD3 0.15 -0.08 0.00 -0.04 1.68 1.71 1l2qA1 LYS 61 HE2 0.13 -0.15 -0.12 -0.04 2.99 2.81 1l2qA1 LYS 61 HE3 0.15 -0.03 0.00 -0.04 2.99 3.08 1l2qA1 LEU 62 H 0.11 0.47 -0.26 -0.55 8.37 8.14 1l2qA1 LEU 62 HA 0.00 -0.02 0.39 -0.75 4.35 3.97 1l2qA1 LEU 62 HB2 0.28 -0.05 0.05 -0.04 1.64 1.89 1l2qA1 LEU 62 HB3 0.24 0.20 0.17 -0.04 1.64 2.21 1l2qA1 LEU 62 HG 0.17 0.04 -0.29 -0.04 1.64 1.52 1l2qA1 LEU 62 HD13 0.18 -0.04 -0.12 -0.04 0.93 0.91 1l2qA1 LEU 62 HD23 0.32 -0.00 -0.15 -0.04 0.89 1.02 1l2qA1 PHE 63 H 0.07 0.54 -0.17 -0.55 8.34 8.22 1l2qA1 PHE 63 HA -0.04 0.01 0.39 -0.75 4.62 4.23 1l2qA1 PHE 63 HB2 -0.19 0.06 0.08 -0.04 3.15 3.07 1l2qA1 PHE 63 HB3 -0.48 0.11 0.17 -0.04 3.06 2.83 1l2qA1 PHE 63 HD2 -0.08 0.00 -0.10 -0.04 7.28 7.06 1l2qA1 PHE 63 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.38 1l2qA1 PHE 63 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 1l2qA1 LYS 64 H -0.15 0.60 -0.10 -0.55 8.42 8.21 1l2qA1 LYS 64 HA -0.27 0.00 0.41 -0.75 4.32 3.71 1l2qA1 LYS 64 HB2 -0.50 0.11 0.15 -0.04 1.87 1.59 1l2qA1 LYS 64 HB3 -0.12 -0.06 0.02 -0.04 1.79 1.59 1l2qA1 LYS 64 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1l2qA1 LYS 64 HG3 -0.04 0.22 0.10 -0.04 1.46 1.70 1l2qA1 LYS 64 HD2 0.08 0.00 -0.05 -0.04 1.69 1.69 1l2qA1 LYS 64 HD3 0.14 0.00 -0.01 -0.04 1.68 1.77 1l2qA1 LYS 64 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 1l2qA1 LYS 64 HE3 0.01 0.02 -0.04 -0.04 2.99 2.95 1l2qA1 ALA 65 H -0.48 0.54 -0.30 -0.55 8.40 7.61 1l2qA1 ALA 65 HA -0.16 0.00 0.42 -0.75 4.34 3.84 1l2qA1 ALA 65 HB3 -0.21 0.03 0.06 -0.04 1.41 1.25 1l2qA1 GLY 66 H -0.16 0.64 -0.10 -0.55 8.43 8.27 1l2qA1 GLY 66 HA2 -0.07 0.06 0.46 -0.51 4.01 3.95 1l2qA1 GLY 66 HA3 -0.11 0.05 0.29 -0.51 4.01 3.74 1l2qA1 PHE 67 H -0.26 0.64 -0.16 -0.55 8.34 8.00 1l2qA1 PHE 67 HA -0.35 0.01 0.40 -0.75 4.62 3.92 1l2qA1 PHE 67 HB2 -0.86 0.10 0.08 -0.04 3.15 2.43 1l2qA1 PHE 67 HB3 -0.38 0.10 0.13 -0.04 3.06 2.88 1l2qA1 PHE 67 HD2 -0.51 0.04 -0.27 -0.04 7.28 6.50 1l2qA1 PHE 67 HE2 -1.13 -0.02 -0.08 -0.04 7.38 6.10 1l2qA1 PHE 67 HZ -0.60 0.03 0.02 -0.04 7.32 6.73 1l2qA1 GLU 68 H 0.04 0.64 -0.16 -0.55 8.60 8.57 1l2qA1 GLU 68 HA 0.16 -0.03 0.40 -0.75 4.29 4.07 1l2qA1 GLU 68 HB2 0.12 0.00 0.11 -0.04 2.09 2.28 1l2qA1 GLU 68 HB3 0.08 0.00 0.15 -0.04 1.99 2.18 1l2qA1 GLU 68 HG2 0.08 -0.01 -0.15 -0.04 2.34 2.22 1l2qA1 GLU 68 HG3 0.09 -0.07 0.05 -0.04 2.34 2.37 1l2qA1 MET 69 H -0.02 0.57 -0.26 -0.55 8.47 8.21 1l2qA1 MET 69 HA -0.02 -0.01 0.38 -0.75 4.52 4.12 1l2qA1 MET 69 HB2 -0.03 0.05 0.04 -0.04 2.15 2.17 1l2qA1 MET 69 HB3 -0.04 0.17 0.16 -0.04 2.03 2.27 1l2qA1 MET 69 HG2 -0.02 -0.05 -0.14 -0.04 2.63 2.38 1l2qA1 MET 69 HG3 -0.03 -0.01 -0.21 -0.04 2.56 2.28 1l2qA1 MET 69 HE3 -0.13 0.02 -0.00 -0.04 2.10 1.95 1l2qA1 LEU 70 H -0.09 0.52 -0.13 -0.55 8.37 8.14 1l2qA1 LEU 70 HA 0.02 0.02 0.41 -0.75 4.35 4.05 1l2qA1 LEU 70 HB2 -0.12 0.01 0.16 -0.04 1.64 1.65 1l2qA1 LEU 70 HB3 -0.28 0.13 0.15 -0.04 1.64 1.59 1l2qA1 LEU 70 HG -0.00 -0.04 -0.21 -0.04 1.64 1.35 1l2qA1 LEU 70 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 1l2qA1 LEU 70 HD23 -0.32 0.02 -0.07 -0.04 0.89 0.47 1l2qA1 LEU 71 H -0.10 0.56 -0.12 -0.55 8.37 8.16 1l2qA1 LEU 71 HA -0.01 -0.02 0.35 -0.75 4.35 3.91 1l2qA1 LEU 71 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.51 1l2qA1 LEU 71 HB3 0.07 0.04 0.11 -0.04 1.64 1.83 1l2qA1 LEU 71 HG 0.08 0.06 -0.29 -0.04 1.64 1.45 1l2qA1 LEU 71 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.80 1l2qA1 LEU 71 HD23 0.23 -0.02 -0.05 -0.04 0.89 1.01 1l2qA1 GLU 72 H 0.02 0.65 -0.09 -0.55 8.60 8.63 1l2qA1 GLU 72 HA 0.03 0.07 0.59 -0.75 4.29 4.22 1l2qA1 GLU 72 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 1l2qA1 GLU 72 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1l2qA1 GLU 72 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 1l2qA1 GLU 72 HG3 0.05 0.00 -0.04 -0.04 2.34 2.31 1l2qA1 CYS 73 H 0.02 0.46 -0.10 -0.55 8.50 8.33 1l2qA1 CYS 73 HA 0.04 0.06 0.70 -0.75 4.58 4.62 1l2qA1 CYS 73 HB2 0.03 0.17 0.19 -0.04 2.97 3.31 1l2qA1 CYS 73 HB3 -0.05 -0.04 -0.07 -0.04 2.97 2.76 1l2qA1 GLY 74 H 0.12 0.30 0.12 -0.55 8.43 8.42 1l2qA1 GLY 74 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 1l2qA1 GLY 74 HA3 0.03 0.17 0.70 -0.51 4.01 4.40 1l2qA1 ILE 75 H -0.14 0.59 0.30 -0.55 8.25 8.46 1l2qA1 ILE 75 HA 0.18 0.31 0.91 -0.75 4.18 4.83 1l2qA1 ILE 75 HB 0.24 -0.05 0.00 -0.04 1.89 2.05 1l2qA1 ILE 75 HG12 0.17 -0.01 -0.33 -0.04 1.49 1.28 1l2qA1 ILE 75 HG13 0.30 -0.05 -0.16 -0.04 1.21 1.26 1l2qA1 ILE 75 HG23 0.15 -0.02 -0.42 -0.04 0.93 0.60 1l2qA1 ILE 75 HD13 0.19 0.05 -0.15 -0.04 0.88 0.93 1l2qA1 TYR 76 H -0.37 0.63 0.29 -0.55 8.29 8.30 1l2qA1 TYR 76 HA -0.78 0.19 0.68 -0.75 4.56 3.89 1l2qA1 TYR 76 HB2 -3.32 0.07 0.04 -0.04 3.06 -0.19 1l2qA1 TYR 76 HB3 -1.02 -0.06 0.13 -0.04 2.98 1.98 1l2qA1 TYR 76 HD2 -0.52 -0.04 -0.25 -0.04 7.15 6.30 1l2qA1 TYR 76 HE2 -0.11 0.07 -0.21 -0.04 6.85 6.56 1l2qA1 CYS 77 H -0.76 0.76 0.33 -0.55 8.50 8.28 1l2qA1 CYS 77 HA -0.16 0.26 0.96 -0.75 4.58 4.89 1l2qA1 CYS 77 HB2 -0.10 0.09 0.04 -0.04 2.97 2.95 1l2qA1 CYS 77 HB3 -0.35 0.08 0.25 -0.04 2.97 2.90 1l2qA1 THR 78 H -0.17 0.51 0.29 -0.55 8.28 8.36 1l2qA1 THR 78 HA -0.25 0.11 0.38 -0.75 4.39 3.88 1l2qA1 THR 78 HB -0.06 0.04 0.03 -0.04 4.32 4.29 1l2qA1 THR 78 HG23 0.06 0.03 -0.03 -0.04 1.22 1.24 1l2qA1 ASP 79 H -0.18 -0.02 0.01 -0.55 8.40 7.67 1l2qA1 ASP 79 HA -0.18 0.14 0.49 -0.75 4.63 4.34 1l2qA1 ASP 79 HB2 -0.08 -0.02 0.11 -0.04 2.71 2.68 1l2qA1 ASP 79 HB3 -0.06 0.12 0.06 -0.04 2.70 2.78 1l2qA1 THR 80 H -0.27 0.02 -0.18 -0.55 8.28 7.29 1l2qA1 THR 80 HA -0.08 0.20 0.84 -0.75 4.39 4.59 1l2qA1 THR 80 HB -0.15 0.14 0.12 -0.04 4.32 4.39 1l2qA1 THR 80 HG23 -0.15 -0.06 -0.16 -0.04 1.22 0.82 1l2qA1 HIS 81 H -0.57 0.18 -0.15 -0.55 8.41 7.33 1l2qA1 HIS 81 HA -0.39 -0.02 0.35 -0.75 4.63 3.82 1l2qA1 HIS 81 HB2 -0.06 0.20 -0.00 -0.04 3.26 3.36 1l2qA1 HIS 81 HB3 0.03 -0.02 0.24 -0.04 3.20 3.41 1l2qA1 HIS 81 HD2 -0.04 0.07 -0.22 -0.04 6.97 6.73 1l2qA1 HIS 81 HE1 0.05 -0.12 0.07 -0.04 7.75 7.71 1l2qA1 ARG 82 H -0.48 0.09 -0.03 -0.55 8.46 7.49 1l2qA1 ARG 82 HA -0.13 0.33 0.81 -0.75 4.34 4.59 1l2qA1 ARG 82 HB2 -0.23 0.07 -0.10 -0.04 1.90 1.60 1l2qA1 ARG 82 HB3 -0.17 -0.08 -0.27 -0.04 1.80 1.23 1l2qA1 ARG 82 HG2 -0.08 0.01 -0.33 -0.04 1.67 1.24 1l2qA1 ARG 82 HG3 -0.09 0.14 -0.51 -0.04 1.67 1.16 1l2qA1 ARG 82 HD2 -0.14 0.09 -0.15 -0.04 3.22 2.98 1l2qA1 ARG 82 HD3 -0.12 -0.08 -0.44 -0.04 3.22 2.54 1l2qA1 ILE 83 H -0.14 0.50 0.07 -0.55 8.25 8.13 1l2qA1 ILE 83 HA -0.36 0.15 0.88 -0.75 4.18 4.10 1l2qA1 ILE 83 HB -0.04 -0.09 0.08 -0.04 1.89 1.81 1l2qA1 ILE 83 HG12 -0.22 -0.05 -0.20 -0.04 1.49 0.98 1l2qA1 ILE 83 HG13 0.01 0.02 -0.21 -0.04 1.21 0.99 1l2qA1 ILE 83 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 1l2qA1 ILE 83 HD13 0.32 0.00 -0.10 -0.04 0.88 1.06 1l2qA1 VAL 84 H -0.33 0.76 0.33 -0.55 8.24 8.45 1l2qA1 VAL 84 HA -0.34 0.14 0.79 -0.75 4.13 3.97 1l2qA1 VAL 84 HB -0.63 -0.03 0.13 -0.04 2.12 1.55 1l2qA1 VAL 84 HG13 -0.61 -0.02 -0.21 -0.04 0.97 0.09 1l2qA1 VAL 84 HG23 -1.09 -0.01 -0.20 -0.04 0.95 -0.40 1l2qA1 LYS 85 H -0.23 0.18 0.15 -0.55 8.42 7.96 1l2qA1 LYS 85 HA -0.27 0.19 0.94 -0.75 4.32 4.43 1l2qA1 LYS 85 HB2 -0.08 -0.07 0.06 -0.04 1.87 1.74 1l2qA1 LYS 85 HB3 -0.06 0.13 -0.02 -0.04 1.79 1.81 1l2qA1 LYS 85 HG2 -0.07 -0.08 -0.33 -0.04 1.46 0.93 1l2qA1 LYS 85 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1l2qA1 LYS 85 HD2 0.00 0.00 -0.10 -0.04 1.69 1.56 1l2qA1 LYS 85 HD3 -0.02 0.00 -0.28 -0.04 1.68 1.34 1l2qA1 LYS 85 HE2 0.08 0.26 -0.20 -0.04 2.99 3.08 1l2qA1 LYS 85 HE3 0.08 -0.06 -0.12 -0.04 2.99 2.85 1l2qA1 TYR 86 H -0.12 0.29 0.16 -0.55 8.29 8.06 1l2qA1 TYR 86 HA -0.14 0.12 0.81 -0.75 4.56 4.60 1l2qA1 TYR 86 HB2 -0.19 0.06 -0.07 -0.04 3.06 2.83 1l2qA1 TYR 86 HB3 -0.23 -0.05 0.04 -0.04 2.98 2.70 1l2qA1 TYR 86 HD2 -0.57 0.05 -0.11 -0.04 7.15 6.48 1l2qA1 TYR 86 HE2 -1.05 0.00 -0.17 -0.04 6.85 5.59 1l2qA1 THR 87 H 0.12 0.06 0.17 -0.55 8.28 8.08 1l2qA1 THR 87 HA 0.09 0.31 0.84 -0.75 4.39 4.88 1l2qA1 THR 87 HB 0.13 0.02 0.13 -0.04 4.32 4.56 1l2qA1 THR 87 HG23 0.11 0.05 -0.03 -0.04 1.22 1.31 1l2qA1 GLU 88 H 0.15 0.24 0.14 -0.55 8.60 8.58 1l2qA1 GLU 88 HA 0.21 0.13 0.39 -0.75 4.29 4.26 1l2qA1 GLU 88 HB2 0.24 0.08 0.11 -0.04 2.09 2.47 1l2qA1 GLU 88 HB3 0.23 -0.02 0.12 -0.04 1.99 2.28 1l2qA1 GLU 88 HG2 0.53 -0.00 -0.22 -0.04 2.34 2.61 1l2qA1 GLU 88 HG3 0.52 0.02 0.01 -0.04 2.34 2.85 1l2qA1 ASP 89 H 0.22 0.11 -0.14 -0.55 8.40 8.05 1l2qA1 ASP 89 HA 0.38 0.14 0.39 -0.75 4.63 4.78 1l2qA1 ASP 89 HB2 0.30 -0.02 -0.07 -0.04 2.71 2.87 1l2qA1 ASP 89 HB3 0.50 0.00 -0.06 -0.04 2.70 3.10 1l2qA1 GLU 90 H 0.14 0.05 -0.32 -0.55 8.60 7.92 1l2qA1 GLU 90 HA -0.20 0.09 0.45 -0.75 4.29 3.88 1l2qA1 GLU 90 HB2 0.01 0.02 0.15 -0.04 2.09 2.24 1l2qA1 GLU 90 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1l2qA1 GLU 90 HG2 0.19 0.08 0.07 -0.04 2.34 2.63 1l2qA1 GLU 90 HG3 0.19 -0.08 0.06 -0.04 2.34 2.47 1l2qA1 ILE 91 H -0.08 0.41 -0.18 -0.55 8.25 7.85 1l2qA1 ILE 91 HA -0.36 0.06 0.39 -0.75 4.18 3.50 1l2qA1 ILE 91 HB -0.46 0.10 0.11 -0.04 1.89 1.59 1l2qA1 ILE 91 HG12 -0.58 -0.03 -0.07 -0.04 1.49 0.76 1l2qA1 ILE 91 HG13 -0.26 0.12 -0.02 -0.04 1.21 1.01 1l2qA1 ILE 91 HG23 -1.01 0.00 -0.12 -0.04 0.93 -0.23 1l2qA1 ILE 91 HD13 -0.53 0.00 -0.15 -0.04 0.88 0.17 1l2qA1 TRP 92 H 0.20 0.46 -0.13 -0.55 7.97 7.95 1l2qA1 TRP 92 HA 0.18 0.05 0.43 -0.75 4.62 4.52 1l2qA1 TRP 92 HB2 0.15 0.03 0.13 -0.04 3.23 3.51 1l2qA1 TRP 92 HB3 0.13 0.01 -0.03 -0.04 3.23 3.30 1l2qA1 TRP 92 HD1 0.20 -0.03 -0.08 -0.04 7.22 7.27 1l2qA1 TRP 92 HE1 -0.26 -0.03 -0.03 -0.04 10.20 9.84 1l2qA1 TRP 92 HE3 0.17 -0.04 0.05 -0.04 7.59 7.73 1l2qA1 TRP 92 HZ2 -0.15 -0.02 -0.03 -0.04 7.44 7.19 1l2qA1 TRP 92 HZ3 0.20 0.10 -0.02 -0.04 7.13 7.37 1l2qA1 TRP 92 HH2 0.27 0.05 -0.01 -0.04 7.19 7.45 1l2qA1 ASP 93 H 0.07 0.42 -0.25 -0.55 8.40 8.09 1l2qA1 ASP 93 HA 0.09 0.03 0.38 -0.75 4.63 4.38 1l2qA1 ASP 93 HB2 -0.66 -0.04 0.09 -0.04 2.71 2.06 1l2qA1 ASP 93 HB3 -0.50 0.06 0.17 -0.04 2.70 2.39 1l2qA1 ALA 94 H -0.07 0.32 -0.32 -0.55 8.40 7.78 1l2qA1 ALA 94 HA -0.01 0.13 0.43 -0.75 4.34 4.14 1l2qA1 ALA 94 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 1l2qA1 ILE 95 H 0.03 0.47 -0.03 -0.55 8.25 8.18 1l2qA1 ILE 95 HA 0.09 0.03 0.38 -0.75 4.18 3.93 1l2qA1 ILE 95 HB 0.26 0.00 0.12 -0.04 1.89 2.23 1l2qA1 ILE 95 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.41 1l2qA1 ILE 95 HG13 -0.15 0.16 0.05 -0.04 1.21 1.22 1l2qA1 ILE 95 HG23 0.31 -0.01 -0.06 -0.04 0.93 1.12 1l2qA1 ILE 95 HD13 -0.28 -0.03 -0.07 -0.04 0.88 0.45 1l2qA1 ASN 96 H 0.25 0.64 -0.21 -0.55 8.53 8.67 1l2qA1 ASN 96 HA 0.20 0.03 0.47 -0.75 4.76 4.71 1l2qA1 ASN 96 HB2 0.19 0.08 0.08 -0.04 2.88 3.20 1l2qA1 ASN 96 HB3 0.14 -0.08 0.09 -0.04 2.79 2.90 1l2qA1 ASN 96 HD21 0.05 -0.10 -0.04 -0.04 7.03 6.90 1l2qA1 ASN 96 HD22 0.22 -0.04 -0.14 -0.04 7.74 7.73 1l2qA1 ASN 97 H 0.10 0.32 -0.72 -0.55 8.53 7.69 1l2qA1 ASN 97 HA 0.08 0.12 0.86 -0.75 4.76 5.07 1l2qA1 ASN 97 HB2 0.06 0.10 0.19 -0.04 2.88 3.20 1l2qA1 ASN 97 HB3 0.07 -0.07 0.13 -0.04 2.79 2.88 1l2qA1 ASN 97 HD21 0.08 -0.10 -0.03 -0.04 7.03 6.94 1l2qA1 ASN 97 HD22 0.07 0.01 0.06 -0.04 7.74 7.85 1l2qA1 VAL 98 H 0.09 0.12 -0.08 -0.55 8.24 7.82 1l2qA1 VAL 98 HA 0.08 0.21 0.83 -0.75 4.13 4.50 1l2qA1 VAL 98 HB 0.11 0.01 0.07 -0.04 2.12 2.27 1l2qA1 VAL 98 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 1l2qA1 VAL 98 HG23 0.10 -0.02 -0.29 -0.04 0.95 0.70 1l2qA1 GLN 99 H 0.11 0.21 0.18 -0.55 8.47 8.43 1l2qA1 GLN 99 HA 0.10 -0.02 0.58 -0.75 4.36 4.26 1l2qA1 GLN 99 HB2 0.11 0.01 0.21 -0.04 2.15 2.45 1l2qA1 GLN 99 HB3 0.19 0.18 0.29 -0.04 2.02 2.64 1l2qA1 GLN 99 HG2 0.39 -0.01 -0.15 -0.04 2.40 2.60 1l2qA1 GLN 99 HG3 0.18 -0.08 0.07 -0.04 2.39 2.52 1l2qA1 GLN 99 HE21 0.08 -0.05 0.07 -0.04 6.97 7.03 1l2qA1 GLN 99 HE22 0.16 0.17 0.16 -0.04 7.69 8.14 1l2qA1 LYS 100 H 0.09 0.07 0.27 -0.55 8.42 8.29 1l2qA1 LYS 100 HA 0.07 0.15 0.51 -0.75 4.32 4.30 1l2qA1 LYS 100 HB2 0.05 0.03 0.17 -0.04 1.87 2.08 1l2qA1 LYS 100 HB3 0.05 -0.06 0.19 -0.04 1.79 1.93 1l2qA1 LYS 100 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.28 1l2qA1 LYS 100 HG3 0.03 0.02 0.09 -0.04 1.46 1.57 1l2qA1 LYS 100 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1l2qA1 LYS 100 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1l2qA1 LYS 100 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1l2qA1 LYS 100 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1l2qA1 GLU 101 H 0.10 0.19 0.15 -0.55 8.60 8.50 1l2qA1 GLU 101 HA -0.08 0.24 0.60 -0.75 4.29 4.29 1l2qA1 GLU 101 HB2 -0.11 0.13 0.21 -0.04 2.09 2.27 1l2qA1 GLU 101 HB3 -0.04 0.03 -0.08 -0.04 1.99 1.86 1l2qA1 GLU 101 HG2 0.02 -0.11 -0.07 -0.04 2.34 2.14 1l2qA1 GLU 101 HG3 0.01 -0.00 -0.27 -0.04 2.34 2.04 1l2qA1 PHE 102 H -0.40 0.54 0.36 -0.55 8.34 8.29 1l2qA1 PHE 102 HA 0.01 0.04 0.47 -0.75 4.62 4.39 1l2qA1 PHE 102 HB2 0.03 0.01 0.14 -0.04 3.15 3.29 1l2qA1 PHE 102 HB3 0.04 0.14 -0.00 -0.04 3.06 3.20 1l2qA1 PHE 102 HD2 0.02 0.07 -0.44 -0.04 7.28 6.90 1l2qA1 PHE 102 HE2 -0.08 0.04 -0.25 -0.04 7.38 7.05 1l2qA1 PHE 102 HZ -0.99 -0.05 -0.24 -0.04 7.32 5.99 1l2qA1 VAL 103 H 0.22 0.20 0.20 -0.55 8.24 8.31 1l2qA1 VAL 103 HA 0.00 0.28 1.13 -0.75 4.13 4.78 1l2qA1 VAL 103 HB 0.07 -0.05 0.09 -0.04 2.12 2.20 1l2qA1 VAL 103 HG13 0.03 0.03 -0.21 -0.04 0.97 0.77 1l2qA1 VAL 103 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 1l2qA1 LEU 104 H 0.04 0.63 0.37 -0.55 8.37 8.87 1l2qA1 LEU 104 HA 0.12 0.32 1.02 -0.75 4.35 5.05 1l2qA1 LEU 104 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 1l2qA1 LEU 104 HB3 0.07 -0.07 0.08 -0.04 1.64 1.69 1l2qA1 LEU 104 HG 0.33 -0.03 -0.30 -0.04 1.64 1.61 1l2qA1 LEU 104 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 1l2qA1 LEU 104 HD23 0.21 0.02 -0.16 -0.04 0.89 0.92 1l2qA1 GLY 105 H 0.05 0.45 0.30 -0.55 8.43 8.68 1l2qA1 GLY 105 HA2 0.02 0.02 0.26 -0.51 4.01 3.81 1l2qA1 GLY 105 HA3 0.02 0.16 0.59 -0.51 4.01 4.27 1l2qA1 THR 106 H 0.01 0.67 0.23 -0.55 8.28 8.65 1l2qA1 THR 106 HA 0.02 0.20 0.82 -0.75 4.39 4.68 1l2qA1 THR 106 HB 0.01 -0.10 0.08 -0.04 4.32 4.27 1l2qA1 THR 106 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.96 1l2qA1 GLY 107 H 0.01 0.12 0.12 -0.55 8.43 8.14 1l2qA1 GLY 107 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1l2qA1 GLY 107 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1l2qA1 ARG 108 H 0.00 0.09 0.20 -0.55 8.46 8.21 1l2qA1 ARG 108 HA -0.00 0.08 0.42 -0.75 4.34 4.08 1l2qA1 ARG 108 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 1l2qA1 ARG 108 HB3 0.00 -0.01 0.14 -0.04 1.80 1.89 1l2qA1 ARG 108 HG2 -0.00 0.02 0.12 -0.04 1.67 1.76 1l2qA1 ARG 108 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1l2qA1 ARG 108 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1l2qA1 ARG 108 HD3 -0.00 0.09 -0.52 -0.04 3.22 2.74 1l2qA1 ASP 109 H 0.00 0.02 -0.22 -0.55 8.40 7.66 1l2qA1 ASP 109 HA -0.00 0.19 0.48 -0.75 4.63 4.54 1l2qA1 ASP 109 HB2 0.00 -0.04 -0.27 -0.04 2.71 2.36 1l2qA1 ASP 109 HB3 0.00 0.10 -0.04 -0.04 2.70 2.72 1l2qA1 ALA 110 H 0.00 0.25 -0.62 -0.55 8.40 7.49 1l2qA1 ALA 110 HA 0.01 0.16 0.48 -0.75 4.34 4.23 1l2qA1 ALA 110 HB3 0.01 -0.06 -0.28 -0.04 1.41 1.03 1l2qA1 VAL 111 H -0.01 0.60 0.37 -0.55 8.24 8.65 1l2qA1 VAL 111 HA -0.03 0.15 0.86 -0.75 4.13 4.35 1l2qA1 VAL 111 HB -0.06 0.02 0.04 -0.04 2.12 2.08 1l2qA1 VAL 111 HG13 -0.03 0.04 -0.14 -0.04 0.97 0.81 1l2qA1 VAL 111 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.80 1l2qA1 ASN 112 H -0.07 0.15 0.16 -0.55 8.53 8.23 1l2qA1 ASN 112 HA -0.11 0.16 0.85 -0.75 4.76 4.91 1l2qA1 ASN 112 HB2 -0.08 -0.00 0.08 -0.04 2.88 2.84 1l2qA1 ASN 112 HB3 -0.10 0.02 -0.05 -0.04 2.79 2.62 1l2qA1 ASN 112 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.85 1l2qA1 ASN 112 HD22 -0.04 0.03 -0.09 -0.04 7.74 7.59 1l2qA1 VAL 113 H -0.35 0.73 0.37 -0.55 8.24 8.43 1l2qA1 VAL 113 HA -0.31 0.18 0.94 -0.75 4.13 4.19 1l2qA1 VAL 113 HB -1.61 -0.05 0.15 -0.04 2.12 0.57 1l2qA1 VAL 113 HG13 -0.57 0.01 -0.15 -0.04 0.97 0.21 1l2qA1 VAL 113 HG23 -0.41 0.01 -0.19 -0.04 0.95 0.31 1l2qA1 ARG 114 H -0.18 0.28 0.14 -0.55 8.46 8.14 1l2qA1 ARG 114 HA -0.14 0.21 0.96 -0.75 4.34 4.63 1l2qA1 ARG 114 HB2 -0.09 0.04 -0.01 -0.04 1.90 1.80 1l2qA1 ARG 114 HB3 -0.07 0.00 0.10 -0.04 1.80 1.80 1l2qA1 ARG 114 HG2 -0.10 0.05 -0.17 -0.04 1.67 1.40 1l2qA1 ARG 114 HG3 -0.11 -0.06 -0.34 -0.04 1.67 1.12 1l2qA1 ARG 114 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.08 1l2qA1 ARG 114 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.12 1l2qA1 LYS 115 H -0.05 0.14 0.19 -0.55 8.42 8.15 1l2qA1 LYS 115 HA -0.03 0.03 0.41 -0.75 4.32 3.98 1l2qA1 LYS 115 HB2 0.00 0.10 0.16 -0.04 1.87 2.10 1l2qA1 LYS 115 HB3 -0.02 -0.10 0.11 -0.04 1.79 1.74 1l2qA1 LYS 115 HG2 -0.01 0.06 -0.26 -0.04 1.46 1.20 1l2qA1 LYS 115 HG3 0.01 0.04 0.06 -0.04 1.46 1.52 1l2qA1 LYS 115 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 1l2qA1 LYS 115 HD3 -0.01 -0.13 -0.03 -0.04 1.68 1.47 1l2qA1 LYS 115 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.91 1l2qA1 LYS 115 HE3 0.01 0.03 0.13 -0.04 2.99 3.12 1l2qA1 ARG 116 H -0.02 0.23 0.23 -0.55 8.46 8.34 1l2qA1 ARG 116 HA -0.03 0.06 0.87 -0.75 4.34 4.48 1l2qA1 ARG 116 HB2 -0.02 0.15 -0.10 -0.04 1.90 1.88 1l2qA1 ARG 116 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.76 1l2qA1 ARG 116 HG2 -0.04 -0.09 -0.11 -0.04 1.67 1.39 1l2qA1 ARG 116 HG3 -0.05 0.02 -0.13 -0.04 1.67 1.47 1l2qA1 ARG 116 HD2 -0.04 -0.06 -0.29 -0.04 3.22 2.78 1l2qA1 ARG 116 HD3 -0.03 0.32 -0.08 -0.04 3.22 3.39 1l2qA1 SER 117 H -0.03 0.03 0.14 -0.55 8.46 8.05 1l2qA1 SER 117 HA -0.04 0.26 0.82 -0.75 4.49 4.76 1l2qA1 SER 117 HB2 -0.06 0.00 0.12 -0.04 3.95 3.97 1l2qA1 SER 117 HB3 -0.05 0.00 0.01 -0.04 3.93 3.85 1l2qA1 VAL 118 H -0.07 0.10 0.11 -0.55 8.24 7.83 1l2qA1 VAL 118 HA -0.05 0.17 0.28 -0.75 4.13 3.77 1l2qA1 VAL 118 HB -0.09 -0.10 0.14 -0.04 2.12 2.03 1l2qA1 VAL 118 HG13 -0.09 0.02 -0.02 -0.04 0.97 0.83 1l2qA1 VAL 118 HG23 -0.10 0.04 0.09 -0.04 0.95 0.94 1l2qA1 GLY 119 H -0.04 0.59 0.33 -0.55 8.43 8.76 1l2qA1 GLY 119 HA2 -0.04 0.05 0.37 -0.51 4.01 3.88 1l2qA1 GLY 119 HA3 -0.05 -0.07 0.39 -0.51 4.01 3.77 1l2qA1 ASP 120 H -0.04 0.43 -0.34 -0.55 8.40 7.90 1l2qA1 ASP 120 HA -0.03 -0.06 0.33 -0.75 4.63 4.11 1l2qA1 ASP 120 HB2 -0.03 0.24 0.18 -0.04 2.71 3.05 1l2qA1 ASP 120 HB3 -0.03 0.21 0.08 -0.04 2.70 2.92 1l2qA1 LYS 121 H -0.03 0.06 0.20 -0.55 8.42 8.09 1l2qA1 LYS 121 HA -0.03 0.12 0.39 -0.75 4.32 4.05 1l2qA1 LYS 121 HB2 -0.02 -0.07 0.08 -0.04 1.87 1.82 1l2qA1 LYS 121 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1l2qA1 LYS 121 HG2 -0.03 0.07 0.07 -0.04 1.46 1.54 1l2qA1 LYS 121 HG3 -0.03 -0.00 0.11 -0.04 1.46 1.50 1l2qA1 LYS 121 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 1l2qA1 LYS 121 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 1l2qA1 LYS 121 HE2 -0.02 0.05 0.05 -0.04 2.99 3.02 1l2qA1 LYS 121 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 1l2qA1 ALA 122 H -0.03 -0.08 -0.17 -0.55 8.40 7.57 1l2qA1 ALA 122 HA -0.03 0.02 0.51 -0.75 4.34 4.09 1l2qA1 ALA 122 HB3 -0.04 0.00 0.02 -0.04 1.41 1.36 1l2qA1 LYS 123 H -0.03 0.04 0.15 -0.55 8.42 8.03 1l2qA1 LYS 123 HA -0.02 0.19 0.58 -0.75 4.32 4.32 1l2qA1 LYS 123 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1l2qA1 LYS 123 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 1l2qA1 LYS 123 HG2 -0.01 0.29 -0.13 -0.04 1.46 1.57 1l2qA1 LYS 123 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.22 1l2qA1 LYS 123 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 1l2qA1 LYS 123 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1l2qA1 LYS 123 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 1l2qA1 LYS 123 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 1l2qA1 PRO 124 HA -0.05 0.13 0.52 -0.51 4.44 4.53 1l2qA1 PRO 124 HB2 -0.01 -0.06 -0.31 -0.04 2.28 1.85 1l2qA1 PRO 124 HB3 -0.01 0.36 -0.03 -0.04 2.02 2.30 1l2qA1 PRO 124 HG2 0.00 -0.06 -0.12 -0.04 2.03 1.81 1l2qA1 PRO 124 HG3 0.02 -0.04 -0.07 -0.04 2.03 1.90 1l2qA1 PRO 124 HD2 -0.01 0.02 0.14 -0.04 3.68 3.79 1l2qA1 PRO 124 HD3 -0.01 0.25 0.14 -0.04 3.65 3.99 1l2qA1 ILE 125 H -0.09 0.78 0.37 -0.55 8.25 8.76 1l2qA1 ILE 125 HA -0.07 0.09 0.54 -0.75 4.18 3.99 1l2qA1 ILE 125 HB -0.16 -0.03 0.17 -0.04 1.89 1.82 1l2qA1 ILE 125 HG12 -0.15 0.10 0.14 -0.04 1.49 1.54 1l2qA1 ILE 125 HG13 -0.20 -0.07 -0.05 -0.04 1.21 0.84 1l2qA1 ILE 125 HG23 -0.09 -0.04 -0.26 -0.04 0.93 0.50 1l2qA1 ILE 125 HD13 -0.10 0.05 -0.01 -0.04 0.88 0.78 1l2qA1 VAL 126 H -0.04 0.23 0.20 -0.55 8.24 8.08 1l2qA1 VAL 126 HA -0.04 0.13 0.87 -0.75 4.13 4.34 1l2qA1 VAL 126 HB -0.02 0.17 0.39 -0.04 2.12 2.63 1l2qA1 VAL 126 HG13 -0.02 -0.06 -0.20 -0.04 0.97 0.65 1l2qA1 VAL 126 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1l2qA1 GLN 127 H -0.03 0.77 0.22 -0.55 8.47 8.88 1l2qA1 GLN 127 HA -0.01 0.16 0.74 -0.75 4.36 4.48 1l2qA1 GLN 127 HB2 0.00 -0.01 -0.19 -0.04 2.15 1.91 1l2qA1 GLN 127 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 1l2qA1 GLN 127 HG2 0.03 -0.12 -0.35 -0.04 2.40 1.93 1l2qA1 GLN 127 HG3 0.02 0.03 -0.61 -0.04 2.39 1.79 1l2qA1 GLN 127 HE21 0.26 0.00 -0.26 -0.04 6.97 6.92 1l2qA1 GLN 127 HE22 0.07 0.02 -0.33 -0.04 7.69 7.40 1l2qA1 GLY 128 H -0.01 0.51 0.25 -0.55 8.43 8.62 1l2qA1 GLY 128 HA2 -0.06 0.42 1.02 -0.51 4.01 4.88 1l2qA1 GLY 128 HA3 0.08 -0.05 0.34 -0.51 4.01 3.87 1l2qA1 GLY 129 H -0.37 0.53 0.38 -0.55 8.43 8.42 1l2qA1 GLY 129 HA2 -2.09 0.02 0.32 -0.51 4.01 1.75 1l2qA1 GLY 129 HA3 -0.56 0.28 0.54 -0.51 4.01 3.75 1l2qA1 PRO 130 HA -0.12 0.07 0.30 -0.51 4.44 4.18 1l2qA1 PRO 130 HB2 -0.15 -0.06 -0.10 -0.04 2.28 1.93 1l2qA1 PRO 130 HB3 -0.15 0.03 -0.04 -0.04 2.02 1.82 1l2qA1 PRO 130 HG2 -0.89 -0.01 -0.03 -0.04 2.03 1.05 1l2qA1 PRO 130 HG3 -0.40 0.05 -0.11 -0.04 2.03 1.52 1l2qA1 PRO 130 HD2 -0.38 0.17 0.10 -0.04 3.68 3.53 1l2qA1 PRO 130 HD3 -0.96 0.13 0.10 -0.04 3.65 2.88 1l2qA1 THR 131 H -0.19 0.21 -0.87 -0.55 8.28 6.88 1l2qA1 THR 131 HA -0.07 0.05 -0.02 -0.75 4.39 3.60 1l2qA1 THR 131 HB -0.18 0.09 -0.29 -0.04 4.32 3.90 1l2qA1 THR 131 HG23 -0.12 0.00 -0.08 -0.04 1.22 0.98 1l2qA1 GLY 132 H -0.01 0.47 -0.14 -0.55 8.43 8.20 1l2qA1 GLY 132 HA2 0.05 -0.04 0.12 -0.51 4.01 3.63 1l2qA1 GLY 132 HA3 0.05 0.09 0.28 -0.51 4.01 3.92 1l2qA1 SER 133 H -0.02 0.25 -0.72 -0.55 8.46 7.42 1l2qA1 SER 133 HA 0.05 0.40 0.44 -0.75 4.49 4.61 1l2qA1 SER 133 HB2 -0.02 -0.20 -0.07 -0.04 3.95 3.62 1l2qA1 SER 133 HB3 0.02 -0.02 -0.12 -0.04 3.93 3.77 1l2qA1 PRO 134 HA 0.08 0.17 0.50 -0.51 4.44 4.68 1l2qA1 PRO 134 HB2 0.05 -0.11 -0.08 -0.04 2.28 2.09 1l2qA1 PRO 134 HB3 0.05 0.11 -0.01 -0.04 2.02 2.13 1l2qA1 PRO 134 HG2 0.04 -0.16 -0.36 -0.04 2.03 1.51 1l2qA1 PRO 134 HG3 0.05 0.14 -0.24 -0.04 2.03 1.93 1l2qA1 PRO 134 HD2 0.05 0.10 -0.19 -0.04 3.68 3.60 1l2qA1 PRO 134 HD3 0.06 0.32 0.09 -0.04 3.65 4.08 1l2qA1 ILE 135 H 0.15 0.87 0.35 -0.55 8.25 9.07 1l2qA1 ILE 135 HA 0.07 -0.02 0.96 -0.75 4.18 4.43 1l2qA1 ILE 135 HB 0.39 0.03 -0.02 -0.04 1.89 2.25 1l2qA1 ILE 135 HG12 0.04 0.20 -0.35 -0.04 1.49 1.33 1l2qA1 ILE 135 HG13 -0.20 -0.02 -0.10 -0.04 1.21 0.85 1l2qA1 ILE 135 HG23 0.02 0.04 -0.15 -0.04 0.93 0.79 1l2qA1 ILE 135 HD13 -0.07 0.02 -0.10 -0.04 0.88 0.69 1l2qA1 SER 136 H 0.08 0.12 0.10 -0.55 8.46 8.22 1l2qA1 SER 136 HA 0.06 0.06 0.45 -0.75 4.49 4.30 1l2qA1 SER 136 HB2 0.08 -0.02 0.06 -0.04 3.95 4.02 1l2qA1 SER 136 HB3 0.06 -0.03 0.03 -0.04 3.93 3.95 1l2qA1 GLU 137 H 0.03 0.15 0.20 -0.55 8.60 8.43 1l2qA1 GLU 137 HA 0.02 0.14 0.45 -0.75 4.29 4.15 1l2qA1 GLU 137 HB2 -0.04 0.12 0.16 -0.04 2.09 2.29 1l2qA1 GLU 137 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 1l2qA1 GLU 137 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.18 1l2qA1 GLU 137 HG3 -0.08 0.07 0.13 -0.04 2.34 2.42 1l2qA1 ASP 138 H 0.05 0.07 -0.15 -0.55 8.40 7.82 1l2qA1 ASP 138 HA 0.06 0.15 0.39 -0.75 4.63 4.47 1l2qA1 ASP 138 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 1l2qA1 ASP 138 HB3 0.04 0.00 0.07 -0.04 2.70 2.77 1l2qA1 VAL 139 H 0.11 0.32 -0.57 -0.55 8.24 7.54 1l2qA1 VAL 139 HA 0.08 0.27 0.87 -0.75 4.13 4.60 1l2qA1 VAL 139 HB 0.06 -0.04 0.15 -0.04 2.12 2.24 1l2qA1 VAL 139 HG13 0.14 -0.00 -0.16 -0.04 0.97 0.90 1l2qA1 VAL 139 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 1l2qA1 PHE 140 H 0.22 0.40 -0.07 -0.55 8.34 8.34 1l2qA1 PHE 140 HA 0.05 0.01 0.29 -0.75 4.62 4.20 1l2qA1 PHE 140 HB2 0.02 0.06 0.17 -0.04 3.15 3.36 1l2qA1 PHE 140 HB3 0.02 0.01 0.07 -0.04 3.06 3.11 1l2qA1 PHE 140 HD2 -0.00 0.02 -0.16 -0.04 7.28 7.10 1l2qA1 PHE 140 HE2 -0.06 0.10 -0.30 -0.04 7.38 7.08 1l2qA1 PHE 140 HZ -0.01 0.15 -0.17 -0.04 7.32 7.25 1l2qA1 MET 141 H 0.15 0.12 -0.16 -0.55 8.47 8.04 1l2qA1 MET 141 HA 0.03 0.09 0.41 -0.75 4.52 4.30 1l2qA1 MET 141 HB2 0.07 0.01 0.06 -0.04 2.15 2.25 1l2qA1 MET 141 HB3 0.04 0.06 -0.04 -0.04 2.03 2.05 1l2qA1 MET 141 HG2 0.07 0.15 -0.03 -0.04 2.63 2.77 1l2qA1 MET 141 HG3 0.12 -0.09 0.00 -0.04 2.56 2.55 1l2qA1 MET 141 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 1l2qA1 PRO 142 HA 0.02 0.12 0.37 -0.51 4.44 4.44 1l2qA1 PRO 142 HB2 0.04 -0.03 0.07 -0.04 2.28 2.32 1l2qA1 PRO 142 HB3 0.18 0.14 0.08 -0.04 2.02 2.38 1l2qA1 PRO 142 HG2 0.10 0.05 0.09 -0.04 2.03 2.22 1l2qA1 PRO 142 HG3 0.07 0.11 0.05 -0.04 2.03 2.22 1l2qA1 PRO 142 HD2 0.04 -0.08 -0.42 -0.04 3.68 3.17 1l2qA1 PRO 142 HD3 0.06 0.06 0.02 -0.04 3.65 3.75 1l2qA1 VAL 143 H -0.35 0.65 -0.17 -0.55 8.24 7.82 1l2qA1 VAL 143 HA -1.32 -0.03 0.40 -0.75 4.13 2.43 1l2qA1 VAL 143 HB -0.47 0.13 0.11 -0.04 2.12 1.85 1l2qA1 VAL 143 HG13 -0.46 -0.00 -0.14 -0.04 0.97 0.33 1l2qA1 VAL 143 HG23 -0.75 -0.02 0.07 -0.04 0.95 0.21 1l2qA1 HIS 144 H -0.17 0.46 -0.15 -0.55 8.41 8.00 1l2qA1 HIS 144 HA 0.00 0.00 0.48 -0.75 4.63 4.36 1l2qA1 HIS 144 HB2 -0.20 0.13 0.17 -0.04 3.26 3.33 1l2qA1 HIS 144 HB3 -0.14 0.01 0.06 -0.04 3.20 3.09 1l2qA1 HIS 144 HD2 -0.29 0.07 0.00 -0.04 6.97 6.71 1l2qA1 HIS 144 HE1 -1.50 -0.04 -0.05 -0.04 7.75 6.11 1l2qA1 MET 145 H -0.03 0.56 -0.16 -0.55 8.47 8.29 1l2qA1 MET 145 HA 0.04 0.05 0.33 -0.75 4.52 4.19 1l2qA1 MET 145 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 1l2qA1 MET 145 HB3 0.02 0.07 0.06 -0.04 2.03 2.14 1l2qA1 MET 145 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 1l2qA1 MET 145 HG3 0.03 0.19 0.01 -0.04 2.56 2.74 1l2qA1 MET 145 HE3 0.03 -0.03 -0.07 -0.04 2.10 1.99 1l2qA1 SER 146 H -0.12 0.39 -0.38 -0.55 8.46 7.81 1l2qA1 SER 146 HA 0.01 0.16 0.38 -0.75 4.49 4.29 1l2qA1 SER 146 HB2 -0.23 -0.14 0.12 -0.04 3.95 3.66 1l2qA1 SER 146 HB3 -0.20 0.10 0.13 -0.04 3.93 3.92 1l2qA1 TYR 147 H 0.11 0.43 -0.53 -0.55 8.29 7.75 1l2qA1 TYR 147 HA -0.04 0.01 0.77 -0.75 4.56 4.54 1l2qA1 TYR 147 HB2 -0.06 0.19 0.08 -0.04 3.06 3.24 1l2qA1 TYR 147 HB3 -0.05 0.05 -0.09 -0.04 2.98 2.84 1l2qA1 TYR 147 HD2 -0.15 0.11 0.01 -0.04 7.15 7.08 1l2qA1 TYR 147 HE2 -0.22 0.00 -0.15 -0.04 6.85 6.43 1l2qA1 ALA 148 H 0.10 0.29 0.05 -0.55 8.40 8.28 1l2qA1 ALA 148 HA 0.04 0.13 0.35 -0.75 4.34 4.11 1l2qA1 ALA 148 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1l2qA1 LEU 149 H 0.02 0.38 -0.31 -0.55 8.37 7.91 1l2qA1 LEU 149 HA 0.01 0.15 0.46 -0.75 4.35 4.21 1l2qA1 LEU 149 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1l2qA1 LEU 149 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 1l2qA1 LEU 149 HG 0.02 0.09 0.04 -0.04 1.64 1.74 1l2qA1 LEU 149 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 1l2qA1 LEU 149 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1l2qA1 GLU 150 H 0.00 0.39 -0.59 -0.55 8.60 7.85 1l2qA1 GLU 150 HA -0.03 0.03 0.74 -0.75 4.29 4.27 1l2qA1 GLU 150 HB2 -0.00 0.22 0.21 -0.04 2.09 2.47 1l2qA1 GLU 150 HB3 -0.03 -0.19 0.05 -0.04 1.99 1.78 1l2qA1 GLU 150 HG2 -0.06 0.20 0.03 -0.04 2.34 2.48 1l2qA1 GLU 150 HG3 -0.08 -0.06 0.05 -0.04 2.34 2.21 1l2qA1 LYS 151 H -0.02 0.11 0.17 -0.55 8.42 8.13 1l2qA1 LYS 151 HA -0.01 0.24 0.39 -0.75 4.32 4.19 1l2qA1 LYS 151 HB2 -0.02 -0.11 0.10 -0.04 1.87 1.81 1l2qA1 LYS 151 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 1l2qA1 LYS 151 HG2 -0.01 0.10 0.04 -0.04 1.46 1.55 1l2qA1 LYS 151 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 1l2qA1 LYS 151 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1l2qA1 LYS 151 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1l2qA1 LYS 151 HE2 -0.01 0.06 0.02 -0.04 2.99 3.02 1l2qA1 LYS 151 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1l2qA1 GLU 152 H -0.01 -0.09 -0.34 -0.55 8.60 7.61 1l2qA1 GLU 152 HA 0.00 0.09 0.38 -0.75 4.29 4.00 1l2qA1 GLU 152 HB2 -0.00 -0.09 0.00 -0.04 2.09 1.96 1l2qA1 GLU 152 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 1l2qA1 GLU 152 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 1l2qA1 GLU 152 HG3 0.02 -0.02 0.08 -0.04 2.34 2.37 1l2qA1 VAL 153 H 0.01 0.30 -0.34 -0.55 8.24 7.65 1l2qA1 VAL 153 HA 0.01 0.00 0.66 -0.75 4.13 4.05 1l2qA1 VAL 153 HB 0.04 0.34 0.12 -0.04 2.12 2.58 1l2qA1 VAL 153 HG13 0.04 -0.10 -0.10 -0.04 0.97 0.77 1l2qA1 VAL 153 HG23 0.08 -0.10 -0.03 -0.04 0.95 0.86 1l2qA1 ASP 154 H -0.01 0.61 0.46 -0.55 8.40 8.91 1l2qA1 ASP 154 HA -0.01 0.23 0.87 -0.75 4.63 4.97 1l2qA1 ASP 154 HB2 -0.03 -0.09 0.11 -0.04 2.71 2.65 1l2qA1 ASP 154 HB3 -0.03 -0.00 0.02 -0.04 2.70 2.65 1l2qA1 THR 155 H -0.01 0.31 0.34 -0.55 8.28 8.37 1l2qA1 THR 155 HA 0.00 0.23 0.79 -0.75 4.39 4.66 1l2qA1 THR 155 HB 0.02 0.04 -0.13 -0.04 4.32 4.22 1l2qA1 THR 155 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.92 1l2qA1 ILE 156 H -0.00 0.65 0.29 -0.55 8.25 8.64 1l2qA1 ILE 156 HA -0.06 0.47 1.03 -0.75 4.18 4.88 1l2qA1 ILE 156 HB -0.03 -0.06 0.05 -0.04 1.89 1.81 1l2qA1 ILE 156 HG12 -0.00 0.05 -0.21 -0.04 1.49 1.29 1l2qA1 ILE 156 HG13 0.00 -0.04 -0.10 -0.04 1.21 1.03 1l2qA1 ILE 156 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.62 1l2qA1 ILE 156 HD13 0.03 0.03 -0.15 -0.04 0.88 0.75 1l2qA1 VAL 157 H -0.14 0.42 -0.26 -0.55 8.24 7.71 1l2qA1 VAL 157 HA -0.01 0.14 0.85 -0.75 4.13 4.37 1l2qA1 VAL 157 HB 0.01 0.06 -0.19 -0.04 2.12 1.96 1l2qA1 VAL 157 HG13 -0.13 -0.08 -0.36 -0.04 0.97 0.36 1l2qA1 VAL 157 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1l2qA1 ASN 158 H -0.01 0.52 0.16 -0.55 8.53 8.64 1l2qA1 ASN 158 HA 0.06 -0.00 0.33 -0.75 4.76 4.39 1l2qA1 ASN 158 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 1l2qA1 ASN 158 HB3 0.06 0.05 0.05 -0.04 2.79 2.91 1l2qA1 ASN 158 HD21 -0.04 0.01 -0.11 -0.04 7.03 6.85 1l2qA1 ASN 158 HD22 -0.00 -0.15 -0.01 -0.04 7.74 7.54 1l2qA1 GLY 159 H 0.38 0.09 0.12 -0.55 8.43 8.48 1l2qA1 GLY 159 HA2 0.04 0.01 0.56 -0.51 4.01 4.11 1l2qA1 GLY 159 HA3 0.05 0.04 0.24 -0.51 4.01 3.82 1l2qA1 VAL 160 H 0.15 0.78 -0.03 -0.55 8.24 8.60 1l2qA1 VAL 160 HA 0.15 0.03 0.73 -0.75 4.13 4.28 1l2qA1 VAL 160 HB 0.09 0.05 -0.33 -0.04 2.12 1.89 1l2qA1 VAL 160 HG13 0.04 -0.03 -0.31 -0.04 0.97 0.63 1l2qA1 VAL 160 HG23 0.07 -0.02 -0.38 -0.04 0.95 0.58 1l2qA1 MET 161 H -0.04 0.11 0.10 -0.55 8.47 8.10 1l2qA1 MET 161 HA -0.12 0.15 0.59 -0.75 4.52 4.38 1l2qA1 MET 161 HB2 -0.21 -0.02 0.09 -0.04 2.15 1.98 1l2qA1 MET 161 HB3 -0.32 0.13 0.04 -0.04 2.03 1.84 1l2qA1 MET 161 HG2 -2.04 0.02 0.00 -0.04 2.63 0.56 1l2qA1 MET 161 HG3 -0.65 -0.01 0.06 -0.04 2.56 1.91 1l2qA1 MET 161 HE3 -0.38 0.03 0.08 -0.04 2.10 1.80 1l2qA1 THR 162 H 0.02 0.45 0.26 -0.55 8.28 8.46 1l2qA1 THR 162 HA 0.00 0.16 0.41 -0.75 4.39 4.21 1l2qA1 THR 162 HB 0.01 0.02 0.03 -0.04 4.32 4.34 1l2qA1 THR 162 HG23 0.04 0.03 -0.17 -0.04 1.22 1.09 1l2qA1 SER 163 H -0.07 0.13 -0.15 -0.55 8.46 7.82 1l2qA1 SER 163 HA -0.08 0.32 0.35 -0.75 4.49 4.32 1l2qA1 SER 163 HB2 -0.08 -0.03 -0.35 -0.04 3.95 3.45 1l2qA1 SER 163 HB3 -0.05 0.13 -0.39 -0.04 3.93 3.58 1l2qA1 VAL 164 H -0.10 0.80 0.16 -0.55 8.24 8.55 1l2qA1 VAL 164 HA -0.07 0.09 0.75 -0.75 4.13 4.15 1l2qA1 VAL 164 HB -0.07 0.04 -0.10 -0.04 2.12 1.94 1l2qA1 VAL 164 HG13 0.08 0.05 -0.01 -0.04 0.97 1.05 1l2qA1 VAL 164 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1l2qA1 ARG 165 H -0.02 0.19 0.08 -0.55 8.46 8.16 1l2qA1 ARG 165 HA 0.01 0.06 0.30 -0.75 4.34 3.96 1l2qA1 ARG 165 HB2 0.10 0.07 -0.30 -0.04 1.90 1.73 1l2qA1 ARG 165 HB3 0.08 0.04 0.25 -0.04 1.80 2.12 1l2qA1 ARG 165 HG2 0.03 0.03 0.05 -0.04 1.67 1.74 1l2qA1 ARG 165 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1l2qA1 ARG 165 HD2 0.02 0.03 -0.02 -0.04 3.22 3.22 1l2qA1 ARG 165 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1l2qA1 GLY 166 H -0.04 -0.02 -0.37 -0.55 8.43 7.46 1l2qA1 GLY 166 HA2 -0.04 -0.05 0.17 -0.51 4.01 3.58 1l2qA1 GLY 166 HA3 -0.04 0.12 0.33 -0.51 4.01 3.92 1l2qA1 LYS 167 H -0.16 0.35 -0.49 -0.55 8.42 7.57 1l2qA1 LYS 167 HA -0.23 0.19 0.96 -0.75 4.32 4.49 1l2qA1 LYS 167 HB2 -1.06 0.06 0.00 -0.04 1.87 0.83 1l2qA1 LYS 167 HB3 -1.00 0.00 0.03 -0.04 1.79 0.78 1l2qA1 LYS 167 HG2 -0.18 0.12 -0.28 -0.04 1.46 1.07 1l2qA1 LYS 167 HG3 -0.36 -0.03 -0.04 -0.04 1.46 0.99 1l2qA1 LYS 167 HD2 -0.23 -0.04 0.03 -0.04 1.69 1.40 1l2qA1 LYS 167 HD3 -0.16 0.10 -0.00 -0.04 1.68 1.57 1l2qA1 LYS 167 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.91 1l2qA1 LYS 167 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 1l2qA1 SER 168 H -0.20 0.14 0.16 -0.55 8.46 8.01 1l2qA1 SER 168 HA -0.09 0.28 0.50 -0.75 4.49 4.43 1l2qA1 SER 168 HB2 -0.08 0.00 0.14 -0.04 3.95 3.97 1l2qA1 SER 168 HB3 -0.05 0.00 -0.01 -0.04 3.93 3.84 1l2qA1 PRO 169 HA 0.08 -0.04 0.21 -0.51 4.44 4.17 1l2qA1 PRO 169 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1l2qA1 PRO 169 HB3 0.00 0.01 -0.07 -0.04 2.02 1.93 1l2qA1 PRO 169 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.02 1l2qA1 PRO 169 HG3 -0.03 0.16 -0.02 -0.04 2.03 2.11 1l2qA1 PRO 169 HD2 -0.04 0.17 0.05 -0.04 3.68 3.82 1l2qA1 PRO 169 HD3 -0.06 0.05 -0.05 -0.04 3.65 3.55 1l2qA1 ILE 170 H 0.03 0.50 -0.22 -0.55 8.25 8.00 1l2qA1 ILE 170 HA 0.01 0.12 0.28 -0.75 4.18 3.84 1l2qA1 ILE 170 HB 0.06 -0.10 0.05 -0.04 1.89 1.86 1l2qA1 ILE 170 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.43 1l2qA1 ILE 170 HG13 -0.01 0.00 -0.03 -0.04 1.21 1.13 1l2qA1 ILE 170 HG23 0.02 0.06 -0.09 -0.04 0.93 0.88 1l2qA1 ILE 170 HD13 0.01 -0.01 0.02 -0.04 0.88 0.87 1l2qA1 PRO 171 HA 0.01 -0.11 0.52 -0.51 4.44 4.35 1l2qA1 PRO 171 HB2 0.01 0.06 0.08 -0.04 2.28 2.38 1l2qA1 PRO 171 HB3 0.00 -0.11 0.11 -0.04 2.02 1.98 1l2qA1 PRO 171 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1l2qA1 PRO 171 HG3 0.01 0.08 0.13 -0.04 2.03 2.20 1l2qA1 PRO 171 HD2 0.01 0.09 0.18 -0.04 3.68 3.93 1l2qA1 PRO 171 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 1l2qA1 LYS 172 H 0.00 -0.00 0.22 -0.55 8.42 8.09 1l2qA1 LYS 172 HA -0.01 -0.05 0.33 -0.75 4.32 3.83 1l2qA1 LYS 172 HB2 0.00 0.29 0.02 -0.04 1.87 2.14 1l2qA1 LYS 172 HB3 -0.00 0.02 0.21 -0.04 1.79 1.97 1l2qA1 LYS 172 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1l2qA1 LYS 172 HG3 -0.00 -0.10 -0.19 -0.04 1.46 1.13 1l2qA1 LYS 172 HD2 -0.00 0.08 -0.03 -0.04 1.69 1.69 1l2qA1 LYS 172 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1l2qA1 LYS 172 HE2 -0.02 -0.10 0.03 -0.04 2.99 2.86 1l2qA1 LYS 172 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1l2qA1 SER 173 H 0.02 0.29 -0.15 -0.55 8.46 8.08 1l2qA1 SER 173 HA 0.01 0.24 0.78 -0.75 4.49 4.76 1l2qA1 SER 173 HB2 0.11 0.02 0.13 -0.04 3.95 4.17 1l2qA1 SER 173 HB3 0.07 0.10 -0.07 -0.04 3.93 3.99 1l2qA1 PRO 174 HA -0.08 0.09 0.48 -0.51 4.44 4.42 1l2qA1 PRO 174 HB2 -0.24 0.05 0.01 -0.04 2.28 2.07 1l2qA1 PRO 174 HB3 -0.13 0.08 0.10 -0.04 2.02 2.04 1l2qA1 PRO 174 HG2 -0.52 0.01 0.07 -0.04 2.03 1.55 1l2qA1 PRO 174 HG3 -0.21 0.11 0.07 -0.04 2.03 1.96 1l2qA1 PRO 174 HD2 -0.05 0.12 0.24 -0.04 3.68 3.96 1l2qA1 PRO 174 HD3 -0.07 0.20 0.16 -0.04 3.65 3.90 1l2qA1 TYR 175 H -0.05 0.17 -0.27 -0.55 8.29 7.59 1l2qA1 TYR 175 HA -0.02 0.09 0.37 -0.75 4.56 4.24 1l2qA1 TYR 175 HB2 -0.02 0.02 0.01 -0.04 3.06 3.03 1l2qA1 TYR 175 HB3 -0.03 0.04 -0.15 -0.04 2.98 2.80 1l2qA1 TYR 175 HD2 -0.02 -0.01 -0.00 -0.04 7.15 7.08 1l2qA1 TYR 175 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1l2qA1 GLU 176 H 0.06 0.32 -0.44 -0.55 8.60 8.00 1l2qA1 GLU 176 HA 0.03 0.14 0.34 -0.75 4.29 4.05 1l2qA1 GLU 176 HB2 0.03 0.27 -0.18 -0.04 2.09 2.17 1l2qA1 GLU 176 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 1l2qA1 GLU 176 HG2 0.00 0.02 -0.22 -0.04 2.34 2.11 1l2qA1 GLU 176 HG3 0.01 0.16 0.02 -0.04 2.34 2.49 1l2qA1 VAL 177 H -0.01 0.25 -0.23 -0.55 8.24 7.70 1l2qA1 VAL 177 HA -0.01 0.09 0.42 -0.75 4.13 3.87 1l2qA1 VAL 177 HB -0.04 0.12 0.14 -0.04 2.12 2.30 1l2qA1 VAL 177 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1l2qA1 VAL 177 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 1l2qA1 LEU 178 H -0.02 0.51 -0.12 -0.55 8.37 8.20 1l2qA1 LEU 178 HA -0.01 0.06 0.35 -0.75 4.35 3.99 1l2qA1 LEU 178 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 1l2qA1 LEU 178 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 1l2qA1 LEU 178 HG 0.01 -0.05 -0.24 -0.04 1.64 1.33 1l2qA1 LEU 178 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1l2qA1 LEU 178 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 1l2qA1 ALA 179 H 0.01 0.55 -0.31 -0.55 8.40 8.12 1l2qA1 ALA 179 HA -0.06 -0.03 0.43 -0.75 4.34 3.93 1l2qA1 ALA 179 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1l2qA1 ALA 180 H -0.01 0.56 -0.19 -0.55 8.40 8.22 1l2qA1 ALA 180 HA 0.00 -0.15 0.39 -0.75 4.34 3.82 1l2qA1 ALA 180 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1l2qA1 LYS 181 H -0.01 0.43 -0.25 -0.55 8.42 8.05 1l2qA1 LYS 181 HA 0.01 0.20 0.58 -0.75 4.32 4.35 1l2qA1 LYS 181 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 1l2qA1 LYS 181 HB3 0.00 -0.04 -0.03 -0.04 1.79 1.68 1l2qA1 LYS 181 HG2 0.01 0.27 -0.06 -0.04 1.46 1.64 1l2qA1 LYS 181 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 1l2qA1 LYS 181 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.50 1l2qA1 LYS 181 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1l2qA1 LYS 181 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 1l2qA1 LYS 181 HE3 -0.01 -0.10 -0.02 -0.04 2.99 2.82 1l2qA1 THR 182 H -0.02 0.61 0.01 -0.55 8.28 8.34 1l2qA1 THR 182 HA -0.01 0.03 0.37 -0.75 4.39 4.03 1l2qA1 THR 182 HB -0.06 -0.01 0.15 -0.04 4.32 4.35 1l2qA1 THR 182 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.02 1l2qA1 GLU 183 H -0.05 0.75 -0.09 -0.55 8.60 8.66 1l2qA1 GLU 183 HA -0.04 -0.05 0.39 -0.75 4.29 3.84 1l2qA1 GLU 183 HB2 -0.04 0.01 0.18 -0.04 2.09 2.19 1l2qA1 GLU 183 HB3 0.00 0.14 0.17 -0.04 1.99 2.26 1l2qA1 GLU 183 HG2 0.06 0.03 -0.21 -0.04 2.34 2.18 1l2qA1 GLU 183 HG3 0.24 0.01 0.04 -0.04 2.34 2.58 1l2qA1 THR 184 H 0.00 0.32 -0.12 -0.55 8.28 7.94 1l2qA1 THR 184 HA -0.03 0.01 0.48 -0.75 4.39 4.11 1l2qA1 THR 184 HB -0.01 0.07 0.11 -0.04 4.32 4.45 1l2qA1 THR 184 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.96 1l2qA1 ARG 185 H 0.00 0.32 -0.20 -0.55 8.46 8.03 1l2qA1 ARG 185 HA 0.00 0.39 0.47 -0.75 4.34 4.46 1l2qA1 ARG 185 HB2 0.00 0.00 0.16 -0.04 1.90 2.03 1l2qA1 ARG 185 HB3 0.01 -0.08 -0.02 -0.04 1.80 1.67 1l2qA1 ARG 185 HG2 0.01 0.01 -0.33 -0.04 1.67 1.31 1l2qA1 ARG 185 HG3 0.01 0.06 -0.13 -0.04 1.67 1.56 1l2qA1 ARG 185 HD2 0.00 -0.06 -0.27 -0.04 3.22 2.84 1l2qA1 ARG 185 HD3 0.00 -0.08 -0.08 -0.04 3.22 3.02 1l2qA1 LEU 186 H 0.03 0.70 -0.06 -0.55 8.37 8.49 1l2qA1 LEU 186 HA 0.04 0.02 0.42 -0.75 4.35 4.08 1l2qA1 LEU 186 HB2 0.18 0.15 0.11 -0.04 1.64 2.04 1l2qA1 LEU 186 HB3 0.17 -0.12 -0.04 -0.04 1.64 1.61 1l2qA1 LEU 186 HG 0.01 0.13 0.05 -0.04 1.64 1.79 1l2qA1 LEU 186 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 1l2qA1 LEU 186 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 1l2qA1 ILE 187 H -0.01 0.47 -0.11 -0.55 8.25 8.05 1l2qA1 ILE 187 HA -0.15 -0.02 0.45 -0.75 4.18 3.70 1l2qA1 ILE 187 HB -0.11 0.07 0.16 -0.04 1.89 1.97 1l2qA1 ILE 187 HG12 -1.29 -0.06 0.03 -0.04 1.49 0.13 1l2qA1 ILE 187 HG13 -0.22 0.15 0.10 -0.04 1.21 1.20 1l2qA1 ILE 187 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.60 1l2qA1 ILE 187 HD13 -0.36 -0.04 -0.06 -0.04 0.88 0.38 1l2qA1 LYS 188 H -0.02 0.77 -0.06 -0.55 8.42 8.55 1l2qA1 LYS 188 HA -0.01 0.07 0.47 -0.75 4.32 4.09 1l2qA1 LYS 188 HB2 -0.00 0.18 0.19 -0.04 1.87 2.20 1l2qA1 LYS 188 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1l2qA1 LYS 188 HG2 -0.01 0.06 0.00 -0.04 1.46 1.47 1l2qA1 LYS 188 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1l2qA1 LYS 188 HD2 -0.00 0.16 -0.12 -0.04 1.69 1.68 1l2qA1 LYS 188 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1l2qA1 LYS 188 HE2 -0.00 0.10 -0.05 -0.04 2.99 3.00 1l2qA1 LYS 188 HE3 -0.02 -0.14 -0.14 -0.04 2.99 2.65 1l2qA1 ASN 189 H 0.00 0.36 -0.39 -0.55 8.53 7.95 1l2qA1 ASN 189 HA 0.01 0.03 0.49 -0.75 4.76 4.53 1l2qA1 ASN 189 HB2 0.02 0.00 0.22 -0.04 2.88 3.08 1l2qA1 ASN 189 HB3 0.02 0.00 -0.00 -0.04 2.79 2.77 1l2qA1 ASN 189 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1l2qA1 ASN 189 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.68 1l2qA1 ALA 190 H 0.00 0.44 -0.18 -0.55 8.40 8.12 1l2qA1 ALA 190 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 1l2qA1 ALA 190 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1l2qA1 CYS 191 H 0.00 0.49 -0.20 -0.55 8.50 8.25 1l2qA1 CYS 191 HA 0.02 0.02 0.35 -0.75 4.58 4.21 1l2qA1 CYS 191 HB2 0.00 0.12 0.14 -0.04 2.97 3.19 1l2qA1 CYS 191 HB3 0.01 0.25 0.03 -0.04 2.97 3.22 1l2qA1 ALA 192 H 0.01 0.52 -0.29 -0.55 8.40 8.09 1l2qA1 ALA 192 HA 0.01 -0.07 0.25 -0.75 4.34 3.77 1l2qA1 ALA 192 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1l2qA1 MET 193 H 0.01 0.47 -0.29 -0.55 8.47 8.11 1l2qA1 MET 193 HA 0.01 0.00 0.45 -0.75 4.52 4.23 1l2qA1 MET 193 HB2 0.02 0.14 0.14 -0.04 2.15 2.40 1l2qA1 MET 193 HB3 0.02 -0.05 0.05 -0.04 2.03 2.00 1l2qA1 MET 193 HG2 0.02 -0.06 0.04 -0.04 2.63 2.58 1l2qA1 MET 193 HG3 0.02 0.21 0.08 -0.04 2.56 2.82 1l2qA1 MET 193 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 1l2qA1 ALA 194 H 0.01 0.32 -0.55 -0.55 8.40 7.64 1l2qA1 ALA 194 HA 0.01 0.07 0.57 -0.75 4.34 4.23 1l2qA1 ALA 194 HB3 0.02 0.03 -0.04 -0.04 1.41 1.37 1l2qA1 GLY 195 H 0.01 0.38 -0.65 -0.55 8.43 7.63 1l2qA1 GLY 195 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1l2qA1 GLY 195 HA3 0.00 0.05 0.50 -0.51 4.01 4.06 1l2qA1 ARG 196 H 0.01 0.54 -0.15 -0.55 8.46 8.31 1l2qA1 ARG 196 HA 0.00 0.09 0.76 -0.75 4.34 4.44 1l2qA1 ARG 196 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 1l2qA1 ARG 196 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1l2qA1 ARG 196 HG2 0.00 0.01 -0.20 -0.04 1.67 1.45 1l2qA1 ARG 196 HG3 0.01 0.06 -0.68 -0.04 1.67 1.02 1l2qA1 ARG 196 HD2 0.00 0.03 -0.06 -0.04 3.22 3.16 1l2qA1 ARG 196 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 1l2qA1 PRO 197 HA 0.01 0.09 0.32 -0.51 4.44 4.35 1l2qA1 PRO 197 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.20 1l2qA1 PRO 197 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1l2qA1 PRO 197 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 1l2qA1 PRO 197 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1l2qA1 PRO 197 HD2 0.00 0.05 0.04 -0.04 3.68 3.73 1l2qA1 PRO 197 HD3 0.01 0.20 -0.47 -0.04 3.65 3.35 1l2qA1 GLY 198 H 0.01 0.07 -0.32 -0.55 8.43 7.65 1l2qA1 GLY 198 HA2 0.01 0.13 0.56 -0.51 4.01 4.20 1l2qA1 GLY 198 HA3 0.01 0.08 0.27 -0.51 4.01 3.85 1l2qA1 MET 199 H 0.01 0.35 -0.31 -0.55 8.47 7.97 1l2qA1 MET 199 HA 0.01 0.18 0.44 -0.75 4.52 4.39 1l2qA1 MET 199 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 1l2qA1 MET 199 HB3 0.00 0.02 -0.03 -0.04 2.03 1.98 1l2qA1 MET 199 HG2 0.00 0.21 0.07 -0.04 2.63 2.87 1l2qA1 MET 199 HG3 0.01 -0.03 0.07 -0.04 2.56 2.56 1l2qA1 MET 199 HE3 0.01 0.01 -0.38 -0.04 2.10 1.70 1l2qA1 GLY 200 H 0.01 0.24 0.21 -0.55 8.43 8.35 1l2qA1 GLY 200 HA2 0.02 0.05 0.58 -0.51 4.01 4.14 1l2qA1 GLY 200 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 1l2qA1 VAL 201 H 0.00 0.11 0.26 -0.55 8.24 8.05 1l2qA1 VAL 201 HA -0.00 0.27 1.03 -0.75 4.13 4.67 1l2qA1 VAL 201 HB -0.04 -0.08 0.07 -0.04 2.12 2.03 1l2qA1 VAL 201 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.71 1l2qA1 VAL 201 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 1l2qA1 LYS 202 H -0.01 0.29 0.29 -0.55 8.42 8.43 1l2qA1 LYS 202 HA -0.02 0.35 0.91 -0.75 4.32 4.81 1l2qA1 LYS 202 HB2 0.14 0.00 -0.15 -0.04 1.87 1.82 1l2qA1 LYS 202 HB3 0.05 0.00 0.10 -0.04 1.79 1.90 1l2qA1 LYS 202 HG2 0.01 0.00 -0.07 -0.04 1.46 1.37 1l2qA1 LYS 202 HG3 0.19 0.00 -0.16 -0.04 1.46 1.45 1l2qA1 LYS 202 HD2 -0.00 0.00 -0.47 -0.04 1.69 1.18 1l2qA1 LYS 202 HD3 -0.05 0.00 -0.24 -0.04 1.68 1.34 1l2qA1 LYS 202 HE2 0.07 0.02 -0.21 -0.04 2.99 2.83 1l2qA1 LYS 202 HE3 0.07 0.00 -0.18 -0.04 2.99 2.84 1l2qA1 GLY 203 H -0.13 0.76 0.29 -0.55 8.43 8.80 1l2qA1 GLY 203 HA2 -0.02 0.11 0.20 -0.51 4.01 3.79 1l2qA1 GLY 203 HA3 -0.04 -0.09 0.38 -0.51 4.01 3.76 1l2qA1 PRO 204 HA -0.00 -0.01 0.40 -0.51 4.44 4.33 1l2qA1 PRO 204 HB2 0.03 -0.12 0.03 -0.04 2.28 2.18 1l2qA1 PRO 204 HB3 0.03 0.11 0.15 -0.04 2.02 2.26 1l2qA1 PRO 204 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 1l2qA1 PRO 204 HG3 0.10 0.14 0.17 -0.04 2.03 2.40 1l2qA1 PRO 204 HD2 0.14 0.19 0.45 -0.04 3.68 4.42 1l2qA1 PRO 204 HD3 0.07 0.12 0.19 -0.04 3.65 3.99 1l2qA1 GLU 205 H 0.03 -0.00 0.16 -0.55 8.60 8.24 1l2qA1 GLU 205 HA 0.03 0.36 1.03 -0.75 4.29 4.96 1l2qA1 GLU 205 HB2 0.07 0.04 -0.15 -0.04 2.09 2.01 1l2qA1 GLU 205 HB3 0.05 0.05 -0.18 -0.04 1.99 1.87 1l2qA1 GLU 205 HG2 0.02 -0.13 -0.13 -0.04 2.34 2.07 1l2qA1 GLU 205 HG3 0.03 0.24 -0.15 -0.04 2.34 2.42 1l2qA1 THR 206 H 0.04 -0.03 0.12 -0.55 8.28 7.86 1l2qA1 THR 206 HA 0.03 0.14 0.40 -0.75 4.39 4.21 1l2qA1 THR 206 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 1l2qA1 THR 206 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.16 1l2qA1 SER 207 H 0.02 -0.02 -0.27 -0.55 8.46 7.64 1l2qA1 SER 207 HA 0.01 0.04 0.50 -0.75 4.49 4.28 1l2qA1 SER 207 HB2 0.00 -0.20 -0.23 -0.04 3.95 3.48 1l2qA1 SER 207 HB3 0.01 0.09 -0.10 -0.04 3.93 3.89 1l2qA1 LEU 208 H 0.01 -0.17 0.19 -0.55 8.37 7.85 1l2qA1 LEU 208 HA 0.01 0.34 0.86 -0.75 4.35 4.81 1l2qA1 LEU 208 HB2 0.01 -0.12 0.07 -0.04 1.64 1.56 1l2qA1 LEU 208 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 1l2qA1 LEU 208 HG 0.01 0.12 -0.28 -0.04 1.64 1.46 1l2qA1 LEU 208 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1l2qA1 LEU 208 HD23 0.02 0.08 -0.09 -0.04 0.89 0.85 1l2qA1 SER 209 H -0.00 -0.13 0.18 -0.55 8.46 7.96 1l2qA1 SER 209 HA -0.02 0.23 0.65 -0.75 4.49 4.60 1l2qA1 SER 209 HB2 -0.02 0.03 0.16 -0.04 3.95 4.08 1l2qA1 SER 209 HB3 -0.01 0.08 0.13 -0.04 3.93 4.09 1l2qA1 ALA 210 H -0.04 0.16 0.17 -0.55 8.40 8.14 1l2qA1 ALA 210 HA -0.07 0.19 0.39 -0.75 4.34 4.09 1l2qA1 ALA 210 HB3 -0.07 0.01 0.12 -0.04 1.41 1.42 1l2qA1 GLN 211 H -0.05 0.05 -0.07 -0.55 8.47 7.86 1l2qA1 GLN 211 HA -0.09 0.17 0.33 -0.75 4.36 4.02 1l2qA1 GLN 211 HB2 -0.05 0.10 0.00 -0.04 2.15 2.17 1l2qA1 GLN 211 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1l2qA1 GLN 211 HG2 -0.03 -0.23 0.03 -0.04 2.40 2.12 1l2qA1 GLN 211 HG3 -0.03 0.04 -0.17 -0.04 2.39 2.19 1l2qA1 GLN 211 HE21 -0.02 0.13 -0.02 -0.04 6.97 7.02 1l2qA1 GLN 211 HE22 -0.02 -0.03 -0.11 -0.04 7.69 7.49 1l2qA1 GLY 212 H -0.03 -0.06 -0.43 -0.55 8.43 7.36 1l2qA1 GLY 212 HA2 -0.02 0.09 0.30 -0.51 4.01 3.87 1l2qA1 GLY 212 HA3 -0.01 -0.09 0.17 -0.51 4.01 3.57 1l2qA1 ASN 213 H -0.03 0.48 -0.20 -0.55 8.53 8.24 1l2qA1 ASN 213 HA 0.04 0.03 0.35 -0.75 4.76 4.42 1l2qA1 ASN 213 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.87 1l2qA1 ASN 213 HB3 0.05 0.08 -0.03 -0.04 2.79 2.84 1l2qA1 ASN 213 HD21 0.00 0.07 -0.24 -0.04 7.03 6.82 1l2qA1 ASN 213 HD22 -0.02 -0.12 -0.20 -0.04 7.74 7.36 1l2qA1 ILE 214 H -0.11 0.51 -0.20 -0.55 8.25 7.90 1l2qA1 ILE 214 HA -0.41 0.08 0.39 -0.75 4.18 3.50 1l2qA1 ILE 214 HB -0.22 0.00 0.06 -0.04 1.89 1.69 1l2qA1 ILE 214 HG12 -0.47 0.02 0.01 -0.04 1.49 1.01 1l2qA1 ILE 214 HG13 -0.22 0.04 0.05 -0.04 1.21 1.03 1l2qA1 ILE 214 HG23 -0.68 -0.00 -0.08 -0.04 0.93 0.13 1l2qA1 ILE 214 HD13 -0.17 -0.05 -0.18 -0.04 0.88 0.44 1l2qA1 SER 215 H -0.06 0.25 -0.49 -0.55 8.46 7.62 1l2qA1 SER 215 HA -0.03 0.12 0.50 -0.75 4.49 4.32 1l2qA1 SER 215 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.93 1l2qA1 SER 215 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 1l2qA1 ALA 216 H 0.05 0.34 -0.49 -0.55 8.40 7.76 1l2qA1 ALA 216 HA 0.04 -0.02 0.08 -0.75 4.34 3.69 1l2qA1 ALA 216 HB3 0.08 -0.01 0.08 -0.04 1.41 1.51 1l2qA1 ASP 217 H 0.19 0.18 -0.28 -0.55 8.40 7.94 1l2qA1 ASP 217 HA 0.13 0.12 0.49 -0.75 4.63 4.61 1l2qA1 ASP 217 HB2 0.24 0.03 0.07 -0.04 2.71 3.00 1l2qA1 ASP 217 HB3 0.12 -0.02 -0.08 -0.04 2.70 2.69 1l2qA1 CYS 218 H 0.06 0.48 0.26 -0.55 8.50 8.75 1l2qA1 CYS 218 HA 0.04 0.04 0.47 -0.75 4.58 4.37 1l2qA1 CYS 218 HB2 0.02 -0.10 0.09 -0.04 2.97 2.94 1l2qA1 CYS 218 HB3 0.03 0.24 -0.22 -0.04 2.97 2.98 1l2qA1 THR 219 H 0.02 0.12 0.12 -0.55 8.28 7.99 1l2qA1 THR 219 HA 0.02 0.07 0.47 -0.75 4.39 4.19 1l2qA1 THR 219 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 1l2qA1 THR 219 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1l2qA1 GLY 220 H 0.01 0.16 0.16 -0.55 8.43 8.21 1l2qA1 GLY 220 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1l2qA1 GLY 220 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 1l2qA1 GLY 221 H 0.02 0.35 -0.79 -0.55 8.43 7.46 1l2qA1 GLY 221 HA2 0.00 0.08 0.59 -0.51 4.01 4.17 1l2qA1 GLY 221 HA3 0.01 0.04 0.30 -0.51 4.01 3.86 1l2qA1 MET 222 H 0.01 0.26 0.19 -0.55 8.47 8.39 1l2qA1 MET 222 HA -0.02 0.02 0.44 -0.75 4.52 4.20 1l2qA1 MET 222 HB2 0.03 0.09 -0.12 -0.04 2.15 2.11 1l2qA1 MET 222 HB3 -0.12 0.08 -0.11 -0.04 2.03 1.84 1l2qA1 MET 222 HG2 -0.10 -0.02 -0.07 -0.04 2.63 2.40 1l2qA1 MET 222 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 1l2qA1 MET 222 HE3 -0.56 -0.00 -0.23 -0.04 2.10 1.27 1l2qA1 THR 223 H 0.04 0.15 0.20 -0.55 8.28 8.12 1l2qA1 THR 223 HA 0.08 0.20 0.75 -0.75 4.39 4.67 1l2qA1 THR 223 HB 0.04 0.00 0.15 -0.04 4.32 4.47 1l2qA1 THR 223 HG23 0.03 0.08 -0.25 -0.04 1.22 1.04 1l2qA1 CYS 224 H 0.04 0.17 0.14 -0.55 8.50 8.30 1l2qA1 CYS 224 HA 0.00 0.08 0.40 -0.75 4.58 4.31 1l2qA1 CYS 224 HB2 -0.03 0.00 0.22 -0.04 2.97 3.11 1l2qA1 CYS 224 HB3 -0.03 0.00 0.11 -0.04 2.97 3.01 1l2qA1 THR 225 H 0.05 -0.04 -0.35 -0.55 8.28 7.40 1l2qA1 THR 225 HA 0.06 0.30 0.81 -0.75 4.39 4.80 1l2qA1 THR 225 HB 0.05 -0.01 0.18 -0.04 4.32 4.50 1l2qA1 THR 225 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 1l2qA1 ASP 226 H 0.11 0.43 -0.24 -0.55 8.40 8.15 1l2qA1 ASP 226 HA 0.04 0.08 0.99 -0.75 4.63 4.98 1l2qA1 ASP 226 HB2 -0.13 0.08 0.04 -0.04 2.71 2.65 1l2qA1 ASP 226 HB3 -0.11 0.11 0.03 -0.04 2.70 2.68 1l2qA1 SER 227 H 0.05 0.51 0.32 -0.55 8.46 8.80 1l2qA1 SER 227 HA 0.11 0.17 0.57 -0.75 4.49 4.58 1l2qA1 SER 227 HB2 0.21 -0.06 0.14 -0.04 3.95 4.21 1l2qA1 SER 227 HB3 0.19 -0.02 -0.14 -0.04 3.93 3.91 1l2qA1 HIS 228 H -0.03 0.64 0.30 -0.55 8.41 8.78 1l2qA1 HIS 228 HA -0.28 0.25 0.90 -0.75 4.63 4.75 1l2qA1 HIS 228 HB2 -0.88 0.04 0.13 -0.04 3.26 2.52 1l2qA1 HIS 228 HB3 -1.95 -0.04 -0.02 -0.04 3.20 1.15 1l2qA1 HIS 228 HD2 -0.25 -0.03 -0.10 -0.04 6.97 6.54 1l2qA1 HIS 228 HE1 -0.08 0.40 -0.07 -0.04 7.75 7.96 1l2qA1 GLU 229 H -0.09 0.65 0.27 -0.55 8.60 8.89 1l2qA1 GLU 229 HA -0.11 0.38 0.75 -0.75 4.29 4.56 1l2qA1 GLU 229 HB2 -0.09 0.00 -0.10 -0.04 2.09 1.86 1l2qA1 GLU 229 HB3 -0.01 0.00 -0.10 -0.04 1.99 1.84 1l2qA1 GLU 229 HG2 -0.01 0.00 -0.38 -0.04 2.34 1.91 1l2qA1 GLU 229 HG3 -0.08 0.07 -0.15 -0.04 2.34 2.14 1l2qA1 VAL 230 H -0.03 0.61 0.38 -0.55 8.24 8.65 1l2qA1 VAL 230 HA 0.05 0.07 0.72 -0.75 4.13 4.22 1l2qA1 VAL 230 HB 0.15 0.08 -0.12 -0.04 2.12 2.19 1l2qA1 VAL 230 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1l2qA1 VAL 230 HG23 -0.05 -0.02 -0.05 -0.04 0.95 0.79 1l2qA1 SER 231 H -0.01 0.11 0.11 -0.55 8.46 8.12 1l2qA1 SER 231 HA -0.03 0.23 1.16 -0.75 4.49 5.10 1l2qA1 SER 231 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.88 1l2qA1 SER 231 HB3 -0.00 0.13 -0.05 -0.04 3.93 3.97 1l2qA1 GLN 232 H 0.00 0.78 0.40 -0.55 8.47 9.11 1l2qA1 GLN 232 HA -0.02 -0.00 0.70 -0.75 4.36 4.28 1l2qA1 GLN 232 HB2 0.05 0.03 0.20 -0.04 2.15 2.38 1l2qA1 GLN 232 HB3 0.04 -0.01 0.17 -0.04 2.02 2.17 1l2qA1 GLN 232 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.24 1l2qA1 GLN 232 HG3 0.02 0.08 -0.02 -0.04 2.39 2.43 1l2qA1 GLN 232 HE21 -0.07 0.27 -0.03 -0.04 6.97 7.10 1l2qA1 GLN 232 HE22 0.07 0.01 -0.18 -0.04 7.69 7.54 1l2qA1 LEU 233 H 0.03 0.60 0.27 -0.55 8.37 8.72 1l2qA1 LEU 233 HA 0.04 0.21 0.71 -0.75 4.35 4.55 1l2qA1 LEU 233 HB2 0.06 -0.05 -0.31 -0.04 1.64 1.30 1l2qA1 LEU 233 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 1l2qA1 LEU 233 HG 0.00 -0.04 -0.09 -0.04 1.64 1.47 1l2qA1 LEU 233 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1l2qA1 LEU 233 HD23 0.01 0.05 -0.17 -0.04 0.89 0.74 1l2qA1 ASN 234 H 0.10 0.18 0.07 -0.55 8.53 8.34 1l2qA1 ASN 234 HA 0.13 0.11 0.95 -0.75 4.76 5.19 1l2qA1 ASN 234 HB2 0.09 0.01 0.14 -0.04 2.88 3.08 1l2qA1 ASN 234 HB3 0.08 -0.07 0.03 -0.04 2.79 2.79 1l2qA1 ASN 234 HD21 0.02 0.76 0.02 -0.04 7.03 7.78 1l2qA1 ASN 234 HD22 0.02 -0.28 0.05 -0.04 7.74 7.50 1l2qA1 GLU 235 H 0.32 0.26 0.05 -0.55 8.60 8.68 1l2qA1 GLU 235 HA 0.16 0.13 0.43 -0.75 4.29 4.26 1l2qA1 GLU 235 HB2 0.13 0.09 -0.02 -0.04 2.09 2.25 1l2qA1 GLU 235 HB3 0.11 0.05 -0.00 -0.04 1.99 2.11 1l2qA1 GLU 235 HG2 0.23 -0.01 -0.10 -0.04 2.34 2.43 1l2qA1 GLU 235 HG3 0.10 -0.05 -0.01 -0.04 2.34 2.34 1l2qA1 LEU 236 H 0.16 0.17 0.08 -0.55 8.37 8.24 1l2qA1 LEU 236 HA 0.19 0.03 0.30 -0.75 4.35 4.12 1l2qA1 LEU 236 HB2 0.37 0.04 -0.16 -0.04 1.64 1.84 1l2qA1 LEU 236 HB3 0.49 0.20 0.30 -0.04 1.64 2.59 1l2qA1 LEU 236 HG 0.14 0.01 -0.03 -0.04 1.64 1.72 1l2qA1 LEU 236 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 1l2qA1 LEU 236 HD23 0.10 0.05 -0.08 -0.04 0.89 0.93 1l2qA1 LYS 237 H 0.14 0.24 -0.06 -0.55 8.42 8.19 1l2qA1 LYS 237 HA 0.03 0.28 0.78 -0.75 4.32 4.65 1l2qA1 LYS 237 HB2 0.22 0.19 -0.63 -0.04 1.87 1.61 1l2qA1 LYS 237 HB3 0.14 -0.17 -0.58 -0.04 1.79 1.14 1l2qA1 LYS 237 HG2 0.06 -0.09 -0.20 -0.04 1.46 1.19 1l2qA1 LYS 237 HG3 0.14 0.08 -0.07 -0.04 1.46 1.57 1l2qA1 LYS 237 HD2 0.12 -0.06 -0.21 -0.04 1.69 1.50 1l2qA1 LYS 237 HD3 0.12 -0.06 -0.10 -0.04 1.68 1.60 1l2qA1 LYS 237 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 1l2qA1 LYS 237 HE3 0.25 0.02 -0.31 -0.04 2.99 2.90 1l2qA1 ILE 238 H -0.02 0.70 0.36 -0.55 8.25 8.74 1l2qA1 ILE 238 HA -0.04 0.08 0.71 -0.75 4.18 4.18 1l2qA1 ILE 238 HB -0.13 0.07 -0.30 -0.04 1.89 1.49 1l2qA1 ILE 238 HG12 -0.29 0.03 -0.09 -0.04 1.49 1.10 1l2qA1 ILE 238 HG13 -0.14 0.04 0.12 -0.04 1.21 1.18 1l2qA1 ILE 238 HG23 -0.29 0.00 -0.26 -0.04 0.93 0.34 1l2qA1 ILE 238 HD13 -0.08 -0.00 0.12 -0.04 0.88 0.87 1l2qA1 ASP 239 H -0.06 0.25 0.23 -0.55 8.40 8.27 1l2qA1 ASP 239 HA -0.06 0.06 1.00 -0.75 4.63 4.88 1l2qA1 ASP 239 HB2 -0.04 -0.05 0.18 -0.04 2.71 2.76 1l2qA1 ASP 239 HB3 -0.03 0.11 0.07 -0.04 2.70 2.81 1l2qA1 LEU 240 H -0.03 0.16 0.19 -0.55 8.37 8.14 1l2qA1 LEU 240 HA 0.01 0.14 0.43 -0.75 4.35 4.18 1l2qA1 LEU 240 HB2 0.01 0.00 0.11 -0.04 1.64 1.73 1l2qA1 LEU 240 HB3 0.06 0.08 0.05 -0.04 1.64 1.79 1l2qA1 LEU 240 HG 0.01 -0.14 0.06 -0.04 1.64 1.52 1l2qA1 LEU 240 HD13 0.10 0.05 -0.03 -0.04 0.93 1.01 1l2qA1 LEU 240 HD23 0.18 0.03 -0.05 -0.04 0.89 1.01 1l2qA1 ASP 241 H -0.04 0.07 -0.19 -0.55 8.40 7.69 1l2qA1 ASP 241 HA -0.05 0.08 0.44 -0.75 4.63 4.34 1l2qA1 ASP 241 HB2 -0.04 -0.02 0.12 -0.04 2.71 2.73 1l2qA1 ASP 241 HB3 -0.05 0.12 -0.04 -0.04 2.70 2.70 1l2qA1 ALA 242 H -0.07 0.12 -0.17 -0.55 8.40 7.74 1l2qA1 ALA 242 HA -0.10 0.09 0.40 -0.75 4.34 3.98 1l2qA1 ALA 242 HB3 -0.09 0.06 0.10 -0.04 1.41 1.43 1l2qA1 ILE 243 H -0.10 0.18 -0.29 -0.55 8.25 7.49 1l2qA1 ILE 243 HA -0.16 0.09 0.39 -0.75 4.18 3.74 1l2qA1 ILE 243 HB -0.03 0.10 0.14 -0.04 1.89 2.05 1l2qA1 ILE 243 HG12 -0.15 0.06 -0.03 -0.04 1.49 1.32 1l2qA1 ILE 243 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.08 1l2qA1 ILE 243 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.79 1l2qA1 ILE 243 HD13 -0.50 0.01 -0.08 -0.04 0.88 0.26 1l2qA1 SER 244 H -0.10 0.43 -0.16 -0.55 8.46 8.08 1l2qA1 SER 244 HA -0.14 0.06 0.52 -0.75 4.49 4.17 1l2qA1 SER 244 HB2 -0.10 0.06 0.17 -0.04 3.95 4.05 1l2qA1 SER 244 HB3 -0.10 -0.01 -0.02 -0.04 3.93 3.75 1l2qA1 VAL 245 H -0.15 0.42 -0.11 -0.55 8.24 7.85 1l2qA1 VAL 245 HA -0.24 0.03 0.43 -0.75 4.13 3.59 1l2qA1 VAL 245 HB -0.22 0.08 0.16 -0.04 2.12 2.10 1l2qA1 VAL 245 HG13 -0.67 0.03 -0.13 -0.04 0.97 0.16 1l2qA1 VAL 245 HG23 -0.14 0.04 0.02 -0.04 0.95 0.83 1l2qA1 ILE 246 H -0.20 0.50 -0.20 -0.55 8.25 7.80 1l2qA1 ILE 246 HA -0.13 0.09 0.38 -0.75 4.18 3.77 1l2qA1 ILE 246 HB -0.16 0.08 0.17 -0.04 1.89 1.94 1l2qA1 ILE 246 HG12 -0.04 0.08 0.02 -0.04 1.49 1.50 1l2qA1 ILE 246 HG13 -0.12 0.06 0.05 -0.04 1.21 1.16 1l2qA1 ILE 246 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.73 1l2qA1 ILE 246 HD13 -0.12 -0.03 -0.15 -0.04 0.88 0.55 1l2qA1 ALA 247 H -0.18 0.35 -0.22 -0.55 8.40 7.81 1l2qA1 ALA 247 HA -0.12 -0.00 0.38 -0.75 4.34 3.84 1l2qA1 ALA 247 HB3 -0.15 0.02 0.09 -0.04 1.41 1.34 1l2qA1 HIS 248 H -0.04 0.37 -0.37 -0.55 8.41 7.83 1l2qA1 HIS 248 HA -0.03 0.01 0.44 -0.75 4.63 4.30 1l2qA1 HIS 248 HB2 -0.09 -0.07 0.08 -0.04 3.26 3.14 1l2qA1 HIS 248 HB3 -0.23 0.14 0.20 -0.04 3.20 3.27 1l2qA1 HIS 248 HD2 -0.16 0.02 -0.07 -0.04 6.97 6.72 1l2qA1 HIS 248 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1l2qA1 TYR 249 H -0.17 0.59 -0.02 -0.55 8.29 8.13 1l2qA1 TYR 249 HA -0.42 -0.00 0.33 -0.75 4.56 3.72 1l2qA1 TYR 249 HB2 -0.10 0.09 0.12 -0.04 3.06 3.13 1l2qA1 TYR 249 HB3 -0.18 0.04 -0.10 -0.04 2.98 2.71 1l2qA1 TYR 249 HD2 -0.10 -0.03 -0.13 -0.04 7.15 6.85 1l2qA1 TYR 249 HE2 0.15 0.01 -0.36 -0.04 6.85 6.61 1l2qA1 LYS 250 H 0.00 0.60 -0.15 -0.55 8.42 8.32 1l2qA1 LYS 250 HA -0.02 0.09 0.44 -0.75 4.32 4.08 1l2qA1 LYS 250 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 1l2qA1 LYS 250 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 1l2qA1 LYS 250 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1l2qA1 LYS 250 HG3 0.01 0.12 0.05 -0.04 1.46 1.59 1l2qA1 LYS 250 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.52 1l2qA1 LYS 250 HD3 -0.06 -0.09 -0.14 -0.04 1.68 1.36 1l2qA1 LYS 250 HE2 0.06 -0.20 -0.00 -0.04 2.99 2.81 1l2qA1 LYS 250 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 1l2qA1 GLY 251 H -0.02 0.47 -0.22 -0.55 8.43 8.11 1l2qA1 GLY 251 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 1l2qA1 GLY 251 HA3 0.00 0.00 0.35 -0.51 4.01 3.85 1l2qA1 ASN 252 H -0.12 0.36 -0.55 -0.55 8.53 7.67 1l2qA1 ASN 252 HA -0.06 0.12 0.81 -0.75 4.76 4.88 1l2qA1 ASN 252 HB2 -0.27 0.11 0.07 -0.04 2.88 2.75 1l2qA1 ASN 252 HB3 -0.14 -0.09 0.07 -0.04 2.79 2.60 1l2qA1 ASN 252 HD21 0.11 -0.02 -0.04 -0.04 7.03 7.03 1l2qA1 ASN 252 HD22 -0.07 -0.04 -0.05 -0.04 7.74 7.54 1l2qA1 SER 253 H -0.06 0.42 -0.19 -0.55 8.46 8.07 1l2qA1 SER 253 HA -0.05 0.06 0.34 -0.75 4.49 4.09 1l2qA1 SER 253 HB2 -0.03 -0.05 -0.19 -0.04 3.95 3.65 1l2qA1 SER 253 HB3 -0.04 0.08 0.17 -0.04 3.93 4.10 1l2qA1 ASP 254 H -0.18 0.44 -0.10 -0.55 8.40 8.01 1l2qA1 ASP 254 HA -0.23 0.08 0.66 -0.75 4.63 4.39 1l2qA1 ASP 254 HB2 -0.51 -0.04 0.01 -0.04 2.71 2.13 1l2qA1 ASP 254 HB3 -1.33 0.10 -0.09 -0.04 2.70 1.33 1l2qA1 ILE 255 H -0.09 0.36 0.29 -0.55 8.25 8.26 1l2qA1 ILE 255 HA -0.13 0.03 0.54 -0.75 4.18 3.87 1l2qA1 ILE 255 HB -0.01 0.20 0.11 -0.04 1.89 2.16 1l2qA1 ILE 255 HG12 -0.16 0.00 0.06 -0.04 1.49 1.36 1l2qA1 ILE 255 HG13 -0.04 0.00 0.20 -0.04 1.21 1.33 1l2qA1 ILE 255 HG23 -0.34 -0.05 -0.22 -0.04 0.93 0.27 1l2qA1 ILE 255 HD13 0.01 -0.05 -0.01 -0.04 0.88 0.79 1l2qA1 ILE 256 H -0.11 0.17 0.25 -0.55 8.25 8.01 1l2qA1 ILE 256 HA -0.18 0.22 0.98 -0.75 4.18 4.45 1l2qA1 ILE 256 HB -0.05 0.00 0.15 -0.04 1.89 1.95 1l2qA1 ILE 256 HG12 -0.00 -0.07 -0.15 -0.04 1.49 1.23 1l2qA1 ILE 256 HG13 -0.08 0.26 -0.15 -0.04 1.21 1.20 1l2qA1 ILE 256 HG23 0.01 0.02 -0.23 -0.04 0.93 0.69 1l2qA1 ILE 256 HD13 0.04 0.01 -0.06 -0.04 0.88 0.84 1l2qA1 MET 257 H -0.25 0.85 0.19 -0.55 8.47 8.71 1l2qA1 MET 257 HA -0.86 0.32 0.97 -0.75 4.52 4.19 1l2qA1 MET 257 HB2 -0.96 -0.04 -0.20 -0.04 2.15 0.91 1l2qA1 MET 257 HB3 -0.49 -0.04 -0.18 -0.04 2.03 1.28 1l2qA1 MET 257 HG2 -0.99 0.06 -0.46 -0.04 2.63 1.20 1l2qA1 MET 257 HG3 -3.33 0.00 -0.31 -0.04 2.56 -1.12 1l2qA1 MET 257 HE3 -0.24 -0.02 -0.24 -0.04 2.10 1.56 1l2qA1 ASP 258 H -0.26 0.46 0.25 -0.55 8.40 8.31 1l2qA1 ASP 258 HA -0.10 0.18 0.83 -0.75 4.63 4.79 1l2qA1 ASP 258 HB2 -0.03 0.01 0.05 -0.04 2.71 2.70 1l2qA1 ASP 258 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 1l2qA1 GLU 259 H -0.09 0.54 0.45 -0.55 8.60 8.95 1l2qA1 GLU 259 HA -0.44 0.27 1.10 -0.75 4.29 4.47 1l2qA1 GLU 259 HB2 -0.14 0.00 -0.00 -0.04 2.09 1.91 1l2qA1 GLU 259 HB3 -0.21 0.00 -0.13 -0.04 1.99 1.60 1l2qA1 GLU 259 HG2 -0.07 0.00 -0.14 -0.04 2.34 2.08 1l2qA1 GLU 259 HG3 -0.05 0.00 0.02 -0.04 2.34 2.27 1l2qA1 GLN 260 H -0.15 0.71 0.21 -0.55 8.47 8.69 1l2qA1 GLN 260 HA 0.04 0.09 0.50 -0.75 4.36 4.23 1l2qA1 GLN 260 HB2 0.20 0.05 -0.28 -0.04 2.15 2.08 1l2qA1 GLN 260 HB3 0.20 -0.01 -0.06 -0.04 2.02 2.11 1l2qA1 GLN 260 HG2 0.07 0.09 -0.07 -0.04 2.40 2.46 1l2qA1 GLN 260 HG3 0.08 -0.06 -0.03 -0.04 2.39 2.34 1l2qA1 GLN 260 HE21 0.08 -0.16 -0.27 -0.04 6.97 6.57 1l2qA1 GLN 260 HE22 0.08 0.26 -0.24 -0.04 7.69 7.75 1l2qA1 MET 261 H 0.03 0.19 -0.09 -0.55 8.47 8.05 1l2qA1 MET 261 HA 0.04 0.13 0.71 -0.75 4.52 4.65 1l2qA1 MET 261 HB2 -0.02 -0.08 0.07 -0.04 2.15 2.09 1l2qA1 MET 261 HB3 -0.02 0.16 0.01 -0.04 2.03 2.15 1l2qA1 MET 261 HG2 0.02 0.05 -0.21 -0.04 2.63 2.45 1l2qA1 MET 261 HG3 -0.00 0.00 -0.34 -0.04 2.56 2.18 1l2qA1 MET 261 HE3 -0.26 0.02 -0.13 -0.04 2.10 1.70 1l2qA1 PRO 262 HA 0.05 -0.03 0.41 -0.51 4.44 4.37 1l2qA1 PRO 262 HB2 0.08 0.01 -0.09 -0.04 2.28 2.24 1l2qA1 PRO 262 HB3 0.09 0.03 -0.04 -0.04 2.02 2.07 1l2qA1 PRO 262 HG2 0.11 -0.08 0.04 -0.04 2.03 2.06 1l2qA1 PRO 262 HG3 0.14 0.08 -0.00 -0.04 2.03 2.21 1l2qA1 PRO 262 HD2 0.10 0.03 -0.05 -0.04 3.68 3.71 1l2qA1 PRO 262 HD3 0.12 0.21 -0.21 -0.04 3.65 3.73 1l2qA1 ILE 263 H 0.00 0.05 0.16 -0.55 8.25 7.92 1l2qA1 ILE 263 HA 0.01 0.31 0.94 -0.75 4.18 4.69 1l2qA1 ILE 263 HB -0.13 -0.20 0.18 -0.04 1.89 1.70 1l2qA1 ILE 263 HG12 -0.05 0.00 -0.10 -0.04 1.49 1.29 1l2qA1 ILE 263 HG13 -0.04 0.00 0.02 -0.04 1.21 1.15 1l2qA1 ILE 263 HG23 -0.13 0.03 -0.24 -0.04 0.93 0.55 1l2qA1 ILE 263 HD13 -0.12 0.00 -0.01 -0.04 0.88 0.71 1l2qA1 PHE 264 H 0.12 0.55 0.22 -0.55 8.34 8.68 1l2qA1 PHE 264 HA -0.08 0.09 0.46 -0.75 4.62 4.33 1l2qA1 PHE 264 HB2 -0.04 0.04 -0.07 -0.04 3.15 3.04 1l2qA1 PHE 264 HB3 -0.14 -0.03 0.06 -0.04 3.06 2.91 1l2qA1 PHE 264 HD2 -0.41 -0.02 -0.13 -0.04 7.28 6.68 1l2qA1 PHE 264 HE2 -0.12 -0.11 -0.02 -0.04 7.38 7.10 1l2qA1 PHE 264 HZ -0.03 0.05 -0.02 -0.04 7.32 7.27 1l2qA1 GLY 265 H -0.55 0.63 0.36 -0.55 8.43 8.32 1l2qA1 GLY 265 HA2 -0.60 0.01 0.32 -0.51 4.01 3.23 1l2qA1 GLY 265 HA3 -0.73 -0.00 0.64 -0.51 4.01 3.42 1l2qA1 GLY 266 H -0.24 0.37 -0.24 -0.55 8.43 7.77 1l2qA1 GLY 266 HA2 -0.30 0.18 0.53 -0.51 4.01 3.91 1l2qA1 GLY 266 HA3 -0.25 -0.03 0.35 -0.51 4.01 3.58 1l2qA1 TYR 267 H -0.34 0.11 0.12 -0.55 8.29 7.63 1l2qA1 TYR 267 HA -0.09 0.16 0.35 -0.75 4.56 4.22 1l2qA1 TYR 267 HB2 -0.05 -0.12 0.07 -0.04 3.06 2.91 1l2qA1 TYR 267 HB3 -0.09 0.23 0.14 -0.04 2.98 3.21 1l2qA1 TYR 267 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.01 1l2qA1 TYR 267 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.84 1l2qA1 ALA 268 H -0.00 -0.02 -0.27 -0.55 8.40 7.56 1l2qA1 ALA 268 HA -0.04 0.14 0.33 -0.75 4.34 4.01 1l2qA1 ALA 268 HB3 -0.01 0.00 -0.16 -0.04 1.41 1.19 1l2qA1 GLY 269 H -0.10 0.14 -0.26 -0.55 8.43 7.67 1l2qA1 GLY 269 HA2 -0.13 0.15 0.19 -0.51 4.01 3.71 1l2qA1 GLY 269 HA3 -0.09 0.16 0.91 -0.51 4.01 4.49 1l2qA1 GLY 270 H -0.08 0.17 0.08 -0.55 8.43 8.06 1l2qA1 GLY 270 HA2 -0.06 0.13 0.45 -0.51 4.01 4.02 1l2qA1 GLY 270 HA3 0.01 0.04 0.38 -0.51 4.01 3.94 1l2qA1 ILE 271 H 0.16 0.18 0.12 -0.55 8.25 8.16 1l2qA1 ILE 271 HA 0.12 0.11 0.33 -0.75 4.18 3.98 1l2qA1 ILE 271 HB -0.17 -0.06 0.15 -0.04 1.89 1.77 1l2qA1 ILE 271 HG12 -0.30 0.01 0.03 -0.04 1.49 1.19 1l2qA1 ILE 271 HG13 0.04 -0.05 0.10 -0.04 1.21 1.26 1l2qA1 ILE 271 HG23 -0.10 0.05 -0.19 -0.04 0.93 0.65 1l2qA1 ILE 271 HD13 -0.14 0.03 -0.00 -0.04 0.88 0.73 1l2qA1 GLU 272 H -0.33 0.12 -0.02 -0.55 8.60 7.83 1l2qA1 GLU 272 HA -0.64 0.13 0.34 -0.75 4.29 3.36 1l2qA1 GLU 272 HB2 -0.34 -0.01 0.03 -0.04 2.09 1.73 1l2qA1 GLU 272 HB3 -0.39 0.10 -0.07 -0.04 1.99 1.59 1l2qA1 GLU 272 HG2 -0.69 0.22 -0.35 -0.04 2.34 1.48 1l2qA1 GLU 272 HG3 -2.25 0.01 -0.11 -0.04 2.34 -0.05 1l2qA1 GLU 273 H -0.11 -0.02 -0.44 -0.55 8.60 7.48 1l2qA1 GLU 273 HA -0.06 0.15 0.30 -0.75 4.29 3.93 1l2qA1 GLU 273 HB2 -0.05 -0.11 -0.28 -0.04 2.09 1.61 1l2qA1 GLU 273 HB3 -0.05 0.24 -0.25 -0.04 1.99 1.89 1l2qA1 GLU 273 HG2 -0.06 0.19 -0.05 -0.04 2.34 2.37 1l2qA1 GLU 273 HG3 -0.07 0.11 -0.17 -0.04 2.34 2.18 1l2qA1 THR 274 H 0.02 0.61 -0.31 -0.55 8.28 8.04 1l2qA1 THR 274 HA 0.03 -0.01 0.31 -0.75 4.39 3.97 1l2qA1 THR 274 HB 0.13 0.08 -0.02 -0.04 4.32 4.47 1l2qA1 THR 274 HG23 0.10 -0.03 -0.31 -0.04 1.22 0.93 1l2qA1 THR 275 H 0.06 0.43 -0.33 -0.55 8.28 7.88 1l2qA1 THR 275 HA 0.15 0.04 0.46 -0.75 4.39 4.28 1l2qA1 THR 275 HB 0.25 0.09 0.06 -0.04 4.32 4.68 1l2qA1 THR 275 HG23 0.27 0.03 -0.02 -0.04 1.22 1.46 1l2qA1 ILE 276 H 0.04 0.46 -0.22 -0.55 8.25 7.97 1l2qA1 ILE 276 HA 0.03 0.07 0.40 -0.75 4.18 3.93 1l2qA1 ILE 276 HB -0.01 0.15 0.13 -0.04 1.89 2.12 1l2qA1 ILE 276 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.38 1l2qA1 ILE 276 HG13 -0.00 0.20 0.04 -0.04 1.21 1.40 1l2qA1 ILE 276 HG23 -0.02 -0.02 -0.29 -0.04 0.93 0.56 1l2qA1 ILE 276 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.70 1l2qA1 VAL 277 H 0.03 0.37 -0.26 -0.55 8.24 7.82 1l2qA1 VAL 277 HA 0.02 0.06 0.38 -0.75 4.13 3.83 1l2qA1 VAL 277 HB 0.05 0.12 0.11 -0.04 2.12 2.36 1l2qA1 VAL 277 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.82 1l2qA1 VAL 277 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1l2qA1 ASP 278 H 0.09 0.46 -0.25 -0.55 8.40 8.15 1l2qA1 ASP 278 HA 0.17 -0.02 0.34 -0.75 4.63 4.36 1l2qA1 ASP 278 HB2 0.15 0.04 0.12 -0.04 2.71 2.98 1l2qA1 ASP 278 HB3 0.14 0.13 0.16 -0.04 2.70 3.09 1l2qA1 VAL 279 H 0.08 0.64 -0.10 -0.55 8.24 8.31 1l2qA1 VAL 279 HA -0.01 0.05 0.40 -0.75 4.13 3.82 1l2qA1 VAL 279 HB 0.01 0.07 0.18 -0.04 2.12 2.34 1l2qA1 VAL 279 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1l2qA1 VAL 279 HG23 0.08 0.05 0.02 -0.04 0.95 1.05 1l2qA1 ALA 280 H 0.01 0.50 -0.23 -0.55 8.40 8.14 1l2qA1 ALA 280 HA -0.10 0.05 0.35 -0.75 4.34 3.89 1l2qA1 ALA 280 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1l2qA1 THR 281 H 0.05 0.57 -0.19 -0.55 8.28 8.16 1l2qA1 THR 281 HA -0.03 -0.01 0.53 -0.75 4.39 4.12 1l2qA1 THR 281 HB 0.01 -0.04 -0.00 -0.04 4.32 4.24 1l2qA1 THR 281 HG23 0.07 0.02 0.00 -0.04 1.22 1.27 1l2qA1 HIS 282 H 0.09 0.48 -0.23 -0.55 8.41 8.21 1l2qA1 HIS 282 HA -0.78 0.03 0.38 -0.75 4.63 3.51 1l2qA1 HIS 282 HB2 -0.02 0.14 0.17 -0.04 3.26 3.51 1l2qA1 HIS 282 HB3 -0.01 0.01 -0.08 -0.04 3.20 3.08 1l2qA1 HIS 282 HD2 0.19 0.07 -0.10 -0.04 6.97 7.08 1l2qA1 HIS 282 HE1 0.21 -0.11 -0.07 -0.04 7.75 7.74 1l2qA1 ILE 283 H -0.03 0.47 -0.19 -0.55 8.25 7.94 1l2qA1 ILE 283 HA -0.06 0.09 0.39 -0.75 4.18 3.85 1l2qA1 ILE 283 HB -0.20 0.12 0.10 -0.04 1.89 1.88 1l2qA1 ILE 283 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.40 1l2qA1 ILE 283 HG13 -0.02 0.16 0.03 -0.04 1.21 1.33 1l2qA1 ILE 283 HG23 -0.35 -0.03 -0.12 -0.04 0.93 0.39 1l2qA1 ILE 283 HD13 -0.32 -0.02 -0.13 -0.04 0.88 0.36 1l2qA1 ASN 284 H -0.12 0.53 -0.13 -0.55 8.53 8.26 1l2qA1 ASN 284 HA -0.20 -0.02 0.33 -0.75 4.76 4.12 1l2qA1 ASN 284 HB2 -0.03 0.14 0.09 -0.04 2.88 3.05 1l2qA1 ASN 284 HB3 -0.05 0.08 0.04 -0.04 2.79 2.83 1l2qA1 ASN 284 HD21 0.04 -0.05 -0.13 -0.04 7.03 6.84 1l2qA1 ASN 284 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 1l2qA1 ALA 285 H -0.16 0.45 -0.64 -0.55 8.40 7.50 1l2qA1 ALA 285 HA -0.04 -0.08 0.32 -0.75 4.34 3.78 1l2qA1 ALA 285 HB3 -0.09 0.10 0.01 -0.04 1.41 1.39 1l2qA1 VAL 286 H -0.05 0.40 -0.23 -0.55 8.24 7.81 1l2qA1 VAL 286 HA 0.01 0.05 0.48 -0.75 4.13 3.91 1l2qA1 VAL 286 HB 0.03 0.11 0.04 -0.04 2.12 2.26 1l2qA1 VAL 286 HG13 0.06 0.04 -0.07 -0.04 0.97 0.96 1l2qA1 VAL 286 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 1l2qA1 LEU 287 H -0.10 0.19 -0.55 -0.55 8.37 7.36 1l2qA1 LEU 287 HA -0.05 0.19 0.63 -0.75 4.35 4.37 1l2qA1 LEU 287 HB2 -0.32 0.12 -0.01 -0.04 1.64 1.38 1l2qA1 LEU 287 HB3 -0.35 -0.09 0.14 -0.04 1.64 1.30 1l2qA1 LEU 287 HG -1.01 -0.06 -0.21 -0.04 1.64 0.31 1l2qA1 LEU 287 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.47 1l2qA1 LEU 287 HD23 -1.27 -0.02 -0.12 -0.04 0.89 -0.56 1l2qA1 MET 288 H -0.04 0.56 0.13 -0.55 8.47 8.57 1l2qA1 MET 288 HA 0.41 0.01 0.31 -0.75 4.52 4.50 1l2qA1 MET 288 HB2 0.19 -0.04 -0.00 -0.04 2.15 2.26 1l2qA1 MET 288 HB3 -0.01 0.12 0.04 -0.04 2.03 2.14 1l2qA1 MET 288 HG2 -0.20 0.02 -0.37 -0.04 2.63 2.05 1l2qA1 MET 288 HG3 -0.35 -0.07 -0.10 -0.04 2.56 2.00 1l2qA1 MET 288 HE3 -0.13 0.01 -0.16 -0.04 2.10 1.78 1l2qA1 SER 289 H -0.01 0.32 -0.09 -0.55 8.46 8.13 1l2qA1 SER 289 HA -0.04 0.10 0.72 -0.75 4.49 4.52 1l2qA1 SER 289 HB2 -0.02 0.19 0.08 -0.04 3.95 4.16 1l2qA1 SER 289 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.90 1l2qA1 SER 290 H 0.02 0.14 -0.59 -0.55 8.46 7.49 1l2qA1 SER 290 HA 0.03 0.22 0.24 -0.75 4.49 4.23 1l2qA1 SER 290 HB2 0.01 0.10 -0.11 -0.04 3.95 3.90 1l2qA1 SER 290 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 1l2qA1 ALA 291 H 0.00 0.29 -0.33 -0.55 8.40 7.82 1l2qA1 ALA 291 HA -0.03 0.02 0.27 -0.75 4.34 3.85 1l2qA1 ALA 291 HB3 -0.01 -0.01 -0.18 -0.04 1.41 1.18 1l2qA1 SER 292 H -0.04 0.64 0.45 -0.55 8.46 8.96 1l2qA1 SER 292 HA 0.08 0.07 0.71 -0.75 4.49 4.59 1l2qA1 SER 292 HB2 -0.06 0.06 0.12 -0.04 3.95 4.03 1l2qA1 SER 292 HB3 -0.23 -0.01 0.04 -0.04 3.93 3.70 1l2qA1 TRP 293 H 0.03 0.40 0.31 -0.55 7.97 8.15 1l2qA1 TRP 293 HA 0.13 0.26 0.47 -0.75 4.62 4.73 1l2qA1 TRP 293 HB2 0.18 -0.01 -0.28 -0.04 3.23 3.08 1l2qA1 TRP 293 HB3 0.33 0.11 -0.24 -0.04 3.23 3.39 1l2qA1 TRP 293 HD1 -0.39 -0.02 -0.31 -0.04 7.22 6.46 1l2qA1 TRP 293 HE1 -0.06 -0.02 -0.26 -0.04 10.20 9.82 1l2qA1 TRP 293 HE3 0.08 0.07 -0.45 -0.04 7.59 7.26 1l2qA1 TRP 293 HZ2 0.03 -0.02 -0.23 -0.04 7.44 7.19 1l2qA1 TRP 293 HZ3 0.04 -0.07 -0.30 -0.04 7.13 6.76 1l2qA1 TRP 293 HH2 0.03 -0.03 -0.27 -0.04 7.19 6.88 1l2qA1 HIS 294 H 0.43 0.60 0.32 -0.55 8.41 9.22 1l2qA1 HIS 294 HA -0.20 0.32 1.12 -0.75 4.63 5.11 1l2qA1 HIS 294 HB2 -0.05 -0.02 -0.03 -0.04 3.26 3.13 1l2qA1 HIS 294 HB3 -0.01 0.02 0.11 -0.04 3.20 3.27 1l2qA1 HIS 294 HD2 -1.24 -0.04 -0.23 -0.04 6.97 5.42 1l2qA1 HIS 294 HE1 -0.10 -0.11 -0.39 -0.04 7.75 7.10 1l2qA1 LEU 295 H -0.69 0.77 0.33 -0.55 8.37 8.23 1l2qA1 LEU 295 HA -0.01 0.10 0.84 -0.75 4.35 4.51 1l2qA1 LEU 295 HB2 -0.51 -0.02 -0.19 -0.04 1.64 0.89 1l2qA1 LEU 295 HB3 -0.34 -0.07 0.03 -0.04 1.64 1.22 1l2qA1 LEU 295 HG -0.01 0.25 -0.30 -0.04 1.64 1.53 1l2qA1 LEU 295 HD13 0.28 -0.02 -0.45 -0.04 0.93 0.70 1l2qA1 LEU 295 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.61 1l2qA1 ASP 296 H 0.00 0.68 0.33 -0.55 8.40 8.86 1l2qA1 ASP 296 HA -0.04 0.21 0.68 -0.75 4.63 4.73 1l2qA1 ASP 296 HB2 0.23 0.06 0.14 -0.04 2.71 3.10 1l2qA1 ASP 296 HB3 0.17 -0.01 0.17 -0.04 2.70 2.99 1l2qA1 GLY 297 H 0.10 0.09 0.18 -0.55 8.43 8.25 1l2qA1 GLY 297 HA2 0.08 0.06 0.38 -0.51 4.01 4.01 1l2qA1 GLY 297 HA3 0.07 0.08 0.48 -0.51 4.01 4.12 1l2qA1 PRO 298 HA 0.08 0.32 0.52 -0.51 4.44 4.85 1l2qA1 PRO 298 HB2 0.10 -0.00 0.17 -0.04 2.28 2.50 1l2qA1 PRO 298 HB3 0.11 -0.05 0.07 -0.04 2.02 2.10 1l2qA1 PRO 298 HG2 0.13 0.03 0.07 -0.04 2.03 2.22 1l2qA1 PRO 298 HG3 0.14 0.02 0.08 -0.04 2.03 2.23 1l2qA1 PRO 298 HD2 0.09 0.19 0.22 -0.04 3.68 4.14 1l2qA1 PRO 298 HD3 0.12 -0.00 0.27 -0.04 3.65 4.00 1l2qA1 VAL 299 H 0.05 0.52 0.29 -0.55 8.24 8.56 1l2qA1 VAL 299 HA 0.08 0.30 0.88 -0.75 4.13 4.63 1l2qA1 VAL 299 HB -0.06 0.14 -0.29 -0.04 2.12 1.87 1l2qA1 VAL 299 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 1l2qA1 VAL 299 HG23 -0.01 0.02 -0.39 -0.04 0.95 0.53 1l2qA1 HIS 300 H 0.20 0.50 0.22 -0.55 8.41 8.78 1l2qA1 HIS 300 HA 0.25 0.06 0.62 -0.75 4.63 4.81 1l2qA1 HIS 300 HB2 0.15 0.05 0.17 -0.04 3.26 3.60 1l2qA1 HIS 300 HB3 0.15 -0.18 0.21 -0.04 3.20 3.34 1l2qA1 HIS 300 HD2 0.22 -0.11 0.04 -0.04 6.97 7.07 1l2qA1 HIS 300 HE1 -0.20 0.13 0.03 -0.04 7.75 7.67 1l2qA1 ILE 301 H -0.23 0.51 0.27 -0.55 8.25 8.25 1l2qA1 ILE 301 HA -0.09 0.09 0.25 -0.75 4.18 3.68 1l2qA1 ILE 301 HB -0.25 0.08 -0.08 -0.04 1.89 1.60 1l2qA1 ILE 301 HG12 -0.15 0.00 -0.16 -0.04 1.49 1.14 1l2qA1 ILE 301 HG13 -0.16 -0.02 0.00 -0.04 1.21 0.99 1l2qA1 ILE 301 HG23 -0.32 -0.00 0.03 -0.04 0.93 0.60 1l2qA1 ILE 301 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.53 1l2qA1 ARG 302 H 0.28 -0.09 -0.24 -0.55 8.46 7.85 1l2qA1 ARG 302 HA -0.22 0.27 0.75 -0.75 4.34 4.38 1l2qA1 ARG 302 HB2 -0.32 0.01 0.03 -0.04 1.90 1.58 1l2qA1 ARG 302 HB3 -0.81 -0.14 0.08 -0.04 1.80 0.89 1l2qA1 ARG 302 HG2 -1.48 0.04 -0.28 -0.04 1.67 -0.10 1l2qA1 ARG 302 HG3 -0.54 0.06 0.00 -0.04 1.67 1.15 1l2qA1 ARG 302 HD2 -0.45 0.00 -0.02 -0.04 3.22 2.71 1l2qA1 ARG 302 HD3 -1.36 -0.06 -0.04 -0.04 3.22 1.72 1l2qA1 TRP 303 H -0.18 -0.11 -0.02 -0.55 7.97 7.11 1l2qA1 TRP 303 HA -0.06 0.24 0.53 -0.75 4.62 4.58 1l2qA1 TRP 303 HB2 -0.39 -0.14 0.08 -0.04 3.23 2.73 1l2qA1 TRP 303 HB3 -0.33 0.06 0.06 -0.04 3.23 2.98 1l2qA1 TRP 303 HD1 -1.34 -0.09 0.05 -0.04 7.22 5.80 1l2qA1 TRP 303 HE1 -0.09 0.02 0.02 -0.04 10.20 10.11 1l2qA1 TRP 303 HE3 -0.01 0.15 -0.13 -0.04 7.59 7.57 1l2qA1 TRP 303 HZ2 0.10 0.03 -0.01 -0.04 7.44 7.52 1l2qA1 TRP 303 HZ3 0.05 0.09 -0.11 -0.04 7.13 7.12 1l2qA1 TRP 303 HH2 0.07 0.04 -0.03 -0.04 7.19 7.22 1l2qA1 GLY 304 H 0.14 0.47 -0.17 -0.55 8.43 8.33 1l2qA1 GLY 304 HA2 0.04 0.07 0.20 -0.51 4.01 3.81 1l2qA1 GLY 304 HA3 0.06 0.14 0.31 -0.51 4.01 4.01 1l2qA1 SER 305 H 0.14 -0.14 -0.18 -0.55 8.46 7.73 1l2qA1 SER 305 HA 0.11 0.49 0.96 -0.75 4.49 5.31 1l2qA1 SER 305 HB2 0.04 0.16 -0.14 -0.04 3.95 3.97 1l2qA1 SER 305 HB3 -0.04 -0.18 -0.04 -0.04 3.93 3.64 1l2qA1 THR 306 H 0.12 0.36 0.20 -0.55 8.28 8.41 1l2qA1 THR 306 HA 0.08 0.41 0.88 -0.75 4.39 5.01 1l2qA1 THR 306 HB 0.03 0.05 0.13 -0.04 4.32 4.49 1l2qA1 THR 306 HG23 0.12 0.09 -0.20 -0.04 1.22 1.19 1l2qA1 ASN 307 H 0.07 0.05 -0.20 -0.55 8.53 7.90 1l2qA1 ASN 307 HA 0.10 0.36 0.99 -0.75 4.76 5.46 1l2qA1 ASN 307 HB2 0.14 0.06 0.16 -0.04 2.88 3.20 1l2qA1 ASN 307 HB3 0.03 0.06 -0.12 -0.04 2.79 2.72 1l2qA1 ASN 307 HD21 -0.08 -0.11 -0.03 -0.04 7.03 6.76 1l2qA1 ASN 307 HD22 0.10 0.04 -0.12 -0.04 7.74 7.72 1l2qA1 THR 308 H 0.12 0.11 -0.30 -0.55 8.28 7.66 1l2qA1 THR 308 HA 0.33 0.21 0.60 -0.75 4.39 4.78 1l2qA1 THR 308 HB 0.17 0.01 0.15 -0.04 4.32 4.62 1l2qA1 THR 308 HG23 -0.20 0.03 -0.01 -0.04 1.22 0.99 1l2qA1 ARG 309 H 0.23 0.19 0.13 -0.55 8.46 8.46 1l2qA1 ARG 309 HA 0.32 0.18 0.32 -0.75 4.34 4.41 1l2qA1 ARG 309 HB2 0.14 0.08 0.12 -0.04 1.90 2.19 1l2qA1 ARG 309 HB3 0.07 -0.08 0.11 -0.04 1.80 1.86 1l2qA1 ARG 309 HG2 -0.13 -0.04 -0.21 -0.04 1.67 1.25 1l2qA1 ARG 309 HG3 -0.00 0.08 -0.01 -0.04 1.67 1.69 1l2qA1 ARG 309 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1l2qA1 ARG 309 HD3 -0.04 0.05 -0.03 -0.04 3.22 3.16 1l2qA1 GLU 310 H -0.03 0.05 -0.17 -0.55 8.60 7.91 1l2qA1 GLU 310 HA -0.22 0.13 0.39 -0.75 4.29 3.83 1l2qA1 GLU 310 HB2 -0.76 -0.04 0.02 -0.04 2.09 1.27 1l2qA1 GLU 310 HB3 -1.32 0.00 -0.05 -0.04 1.99 0.58 1l2qA1 GLU 310 HG2 -1.00 0.01 0.00 -0.04 2.34 1.31 1l2qA1 GLU 310 HG3 -0.31 0.04 -0.01 -0.04 2.34 2.02 1l2qA1 THR 311 H -0.00 0.01 -0.28 -0.55 8.28 7.47 1l2qA1 THR 311 HA 0.04 0.02 0.33 -0.75 4.39 4.02 1l2qA1 THR 311 HB 0.09 0.35 -0.04 -0.04 4.32 4.68 1l2qA1 THR 311 HG23 0.13 -0.03 -0.24 -0.04 1.22 1.04 1l2qA1 LEU 312 H 0.14 0.45 -0.37 -0.55 8.37 8.04 1l2qA1 LEU 312 HA 0.15 0.12 0.49 -0.75 4.35 4.35 1l2qA1 LEU 312 HB2 0.41 0.06 0.02 -0.04 1.64 2.09 1l2qA1 LEU 312 HB3 0.35 -0.00 -0.04 -0.04 1.64 1.90 1l2qA1 LEU 312 HG 0.18 -0.01 -0.19 -0.04 1.64 1.59 1l2qA1 LEU 312 HD13 0.19 -0.01 -0.21 -0.04 0.93 0.87 1l2qA1 LEU 312 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1l2qA1 MET 313 H 0.09 0.36 -0.19 -0.55 8.47 8.18 1l2qA1 MET 313 HA 0.24 0.18 0.53 -0.75 4.52 4.71 1l2qA1 MET 313 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 1l2qA1 MET 313 HB3 0.12 -0.05 -0.02 -0.04 2.03 2.04 1l2qA1 MET 313 HG2 -0.33 0.15 -0.21 -0.04 2.63 2.19 1l2qA1 MET 313 HG3 -0.43 0.13 0.02 -0.04 2.56 2.23 1l2qA1 MET 313 HE3 -0.02 0.00 -0.19 -0.04 2.10 1.86 1l2qA1 ILE 314 H 0.10 0.45 -0.16 -0.55 8.25 8.09 1l2qA1 ILE 314 HA 0.24 -0.02 0.37 -0.75 4.18 4.02 1l2qA1 ILE 314 HB 0.11 0.11 0.13 -0.04 1.89 2.20 1l2qA1 ILE 314 HG12 0.13 0.04 -0.01 -0.04 1.49 1.61 1l2qA1 ILE 314 HG13 0.05 0.16 0.05 -0.04 1.21 1.42 1l2qA1 ILE 314 HG23 0.15 -0.02 -0.21 -0.04 0.93 0.82 1l2qA1 ILE 314 HD13 0.12 -0.06 -0.18 -0.04 0.88 0.72 1l2qA1 ALA 315 H 0.14 0.53 -0.15 -0.55 8.40 8.37 1l2qA1 ALA 315 HA 0.16 -0.03 0.42 -0.75 4.34 4.14 1l2qA1 ALA 315 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 1l2qA1 GLY 316 H 0.17 0.65 -0.08 -0.55 8.43 8.62 1l2qA1 GLY 316 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 1l2qA1 GLY 316 HA3 0.10 0.31 0.39 -0.51 4.01 4.30 1l2qA1 TRP 317 H 0.32 0.60 -0.08 -0.55 7.97 8.26 1l2qA1 TRP 317 HA -0.16 0.02 0.53 -0.75 4.62 4.25 1l2qA1 TRP 317 HB2 -0.28 0.11 0.14 -0.04 3.23 3.17 1l2qA1 TRP 317 HB3 -0.45 -0.09 -0.05 -0.04 3.23 2.60 1l2qA1 TRP 317 HD1 -0.22 0.31 0.05 -0.04 7.22 7.33 1l2qA1 TRP 317 HE1 -0.16 0.31 -0.24 -0.04 10.20 10.07 1l2qA1 TRP 317 HE3 -0.42 0.03 -0.07 -0.04 7.59 7.09 1l2qA1 TRP 317 HZ2 -0.04 0.14 0.02 -0.04 7.44 7.52 1l2qA1 TRP 317 HZ3 -0.03 -0.03 -0.23 -0.04 7.13 6.80 1l2qA1 TRP 317 HH2 0.02 -0.01 0.01 -0.04 7.19 7.17 1l2qA1 ALA 318 H 0.18 0.59 -0.06 -0.55 8.40 8.56 1l2qA1 ALA 318 HA 0.08 -0.02 0.40 -0.75 4.34 4.05 1l2qA1 ALA 318 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1l2qA1 CYS 319 H 0.06 0.67 -0.09 -0.55 8.50 8.59 1l2qA1 CYS 319 HA 0.01 0.00 0.36 -0.75 4.58 4.20 1l2qA1 CYS 319 HB2 0.11 -0.06 0.02 -0.04 2.97 3.01 1l2qA1 CYS 319 HB3 0.05 0.07 0.03 -0.04 2.97 3.07 1l2qA1 ALA 320 H -0.04 0.52 -0.02 -0.55 8.40 8.31 1l2qA1 ALA 320 HA -0.07 0.21 0.53 -0.75 4.34 4.25 1l2qA1 ALA 320 HB3 -0.20 -0.03 0.19 -0.04 1.41 1.32 1l2qA1 THR 321 H 0.02 0.50 -0.29 -0.55 8.28 7.96 1l2qA1 THR 321 HA 0.16 -0.03 0.49 -0.75 4.39 4.26 1l2qA1 THR 321 HB 0.16 0.13 0.15 -0.04 4.32 4.72 1l2qA1 THR 321 HG23 0.37 -0.04 -0.09 -0.04 1.22 1.42 1l2qA1 ILE 322 H 0.05 0.65 0.00 -0.55 8.25 8.40 1l2qA1 ILE 322 HA 0.17 -0.06 0.41 -0.75 4.18 3.94 1l2qA1 ILE 322 HB -0.00 0.10 0.14 -0.04 1.89 2.09 1l2qA1 ILE 322 HG12 -0.09 0.12 0.08 -0.04 1.49 1.56 1l2qA1 ILE 322 HG13 -0.43 -0.07 -0.05 -0.04 1.21 0.62 1l2qA1 ILE 322 HG23 0.16 0.00 -0.18 -0.04 0.93 0.87 1l2qA1 ILE 322 HD13 0.17 -0.02 -0.02 -0.04 0.88 0.97 1l2qA1 SER 323 H 0.01 0.62 -0.21 -0.55 8.46 8.34 1l2qA1 SER 323 HA 0.01 0.13 0.46 -0.75 4.49 4.33 1l2qA1 SER 323 HB2 -0.05 0.00 0.19 -0.04 3.95 4.05 1l2qA1 SER 323 HB3 -0.04 -0.08 0.13 -0.04 3.93 3.90 1l2qA1 GLU 324 H -0.12 0.33 -0.21 -0.55 8.60 8.06 1l2qA1 GLU 324 HA -0.28 0.03 0.56 -0.75 4.29 3.84 1l2qA1 GLU 324 HB2 -0.30 0.02 0.16 -0.04 2.09 1.92 1l2qA1 GLU 324 HB3 -0.51 0.03 0.20 -0.04 1.99 1.67 1l2qA1 GLU 324 HG2 -0.89 -0.13 -0.02 -0.04 2.34 1.26 1l2qA1 GLU 324 HG3 -1.49 0.03 -0.20 -0.04 2.34 0.63 1l2qA1 PHE 325 H -0.11 0.47 -0.05 -0.55 8.34 8.10 1l2qA1 PHE 325 HA -0.16 0.19 0.97 -0.75 4.62 4.86 1l2qA1 PHE 325 HB2 -0.85 0.05 0.05 -0.04 3.15 2.36 1l2qA1 PHE 325 HB3 -0.84 -0.08 0.13 -0.04 3.06 2.23 1l2qA1 PHE 325 HD2 -0.14 0.15 0.03 -0.04 7.28 7.27 1l2qA1 PHE 325 HE2 -0.01 -0.08 -0.14 -0.04 7.38 7.11 1l2qA1 PHE 325 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1l2qA1 THR 326 H -0.00 0.56 -0.05 -0.55 8.28 8.23 1l2qA1 THR 326 HA 0.10 0.13 0.75 -0.75 4.39 4.62 1l2qA1 THR 326 HB 0.15 -0.05 0.18 -0.04 4.32 4.56 1l2qA1 THR 326 HG23 0.21 -0.01 -0.20 -0.04 1.22 1.18 1l2qA1 ASP 327 H 0.10 0.16 0.12 -0.55 8.40 8.23 1l2qA1 ASP 327 HA 0.05 0.26 0.81 -0.75 4.63 5.00 1l2qA1 ASP 327 HB2 0.08 -0.00 0.05 -0.04 2.71 2.80 1l2qA1 ASP 327 HB3 0.06 0.02 0.17 -0.04 2.70 2.91 1l2qA1 ILE 328 H 0.12 0.03 -0.21 -0.55 8.25 7.63 1l2qA1 ILE 328 HA 0.15 0.07 0.45 -0.75 4.18 4.10 1l2qA1 ILE 328 HB 0.18 -0.02 -0.00 -0.04 1.89 2.00 1l2qA1 ILE 328 HG12 0.12 0.06 -0.01 -0.04 1.49 1.62 1l2qA1 ILE 328 HG13 0.14 -0.09 0.04 -0.04 1.21 1.26 1l2qA1 ILE 328 HG23 0.21 0.02 -0.21 -0.04 0.93 0.91 1l2qA1 ILE 328 HD13 0.12 0.01 -0.11 -0.04 0.88 0.86 1l2qA1 LEU 329 H 0.21 0.22 0.25 -0.55 8.37 8.50 1l2qA1 LEU 329 HA 0.14 0.10 0.58 -0.75 4.35 4.41 1l2qA1 LEU 329 HB2 0.37 0.09 0.19 -0.04 1.64 2.25 1l2qA1 LEU 329 HB3 0.15 -0.09 0.01 -0.04 1.64 1.67 1l2qA1 LEU 329 HG 0.15 0.20 0.11 -0.04 1.64 2.06 1l2qA1 LEU 329 HD13 0.14 0.02 -0.22 -0.04 0.93 0.83 1l2qA1 LEU 329 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.73 1l2qA1 SER 330 H 0.17 0.20 0.28 -0.55 8.46 8.56 1l2qA1 SER 330 HA 0.55 0.08 0.80 -0.75 4.49 5.16 1l2qA1 SER 330 HB2 0.36 0.07 0.23 -0.04 3.95 4.57 1l2qA1 SER 330 HB3 0.38 0.04 -0.31 -0.04 3.93 4.00 1l2qA1 GLY 331 H 0.38 0.60 0.48 -0.55 8.43 9.34 1l2qA1 GLY 331 HA2 0.20 0.11 0.79 -0.51 4.01 4.60 1l2qA1 GLY 331 HA3 0.40 0.02 0.36 -0.51 4.01 4.28 1l2qA1 ASN 332 H 0.25 0.48 0.36 -0.55 8.53 9.07 1l2qA1 ASN 332 HA 0.14 0.14 0.76 -0.75 4.76 5.05 1l2qA1 ASN 332 HB2 0.14 0.01 -0.16 -0.04 2.88 2.83 1l2qA1 ASN 332 HB3 0.11 -0.01 -0.04 -0.04 2.79 2.80 1l2qA1 ASN 332 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1l2qA1 ASN 332 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.64 1l2qA1 GLN 333 H 0.13 0.31 0.14 -0.55 8.47 8.50 1l2qA1 GLN 333 HA 0.33 0.39 1.06 -0.75 4.36 5.40 1l2qA1 GLN 333 HB2 0.22 0.01 -0.00 -0.04 2.15 2.33 1l2qA1 GLN 333 HB3 0.17 -0.02 -0.05 -0.04 2.02 2.08 1l2qA1 GLN 333 HG2 0.14 0.25 0.27 -0.04 2.40 3.02 1l2qA1 GLN 333 HG3 0.30 -0.08 -0.09 -0.04 2.39 2.48 1l2qA1 GLN 333 HE21 0.02 -0.10 -0.24 -0.04 6.97 6.61 1l2qA1 GLN 333 HE22 0.03 0.32 -0.37 -0.04 7.69 7.63 1l2qA1 TYR 334 H 0.35 0.49 0.31 -0.55 8.29 8.89 1l2qA1 TYR 334 HA 0.12 0.11 0.85 -0.75 4.56 4.89 1l2qA1 TYR 334 HB2 -0.01 -0.11 0.21 -0.04 3.06 3.11 1l2qA1 TYR 334 HB3 0.02 -0.06 -0.10 -0.04 2.98 2.80 1l2qA1 TYR 334 HD2 0.06 0.02 -0.16 -0.04 7.15 7.02 1l2qA1 TYR 334 HE2 0.06 0.11 -0.14 -0.04 6.85 6.84 1l2qA1 TYR 335 H 0.21 0.08 0.04 -0.55 8.29 8.07 1l2qA1 TYR 335 HA 0.08 0.39 0.91 -0.75 4.56 5.18 1l2qA1 TYR 335 HB2 0.05 -0.18 0.13 -0.04 3.06 3.02 1l2qA1 TYR 335 HB3 0.05 0.17 0.15 -0.04 2.98 3.31 1l2qA1 TYR 335 HD2 0.06 -0.01 -0.32 -0.04 7.15 6.83 1l2qA1 TYR 335 HE2 0.05 0.04 -0.15 -0.04 6.85 6.74 1l2qA1 PRO 336 HA 0.04 -0.03 0.50 -0.51 4.44 4.44 1l2qA1 PRO 336 HB2 0.03 0.13 -0.04 -0.04 2.28 2.37 1l2qA1 PRO 336 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 1l2qA1 PRO 336 HG2 0.08 0.04 -0.11 -0.04 2.03 1.99 1l2qA1 PRO 336 HG3 0.11 0.00 -0.18 -0.04 2.03 1.92 1l2qA1 PRO 336 HD2 0.05 0.19 -0.32 -0.04 3.68 3.56 1l2qA1 PRO 336 HD3 0.10 0.10 -0.59 -0.04 3.65 3.21 1l2qA1 CYS 337 H 0.00 0.01 0.13 -0.55 8.50 8.10 1l2qA1 CYS 337 HA 0.07 0.24 0.49 -0.75 4.58 4.63 1l2qA1 CYS 337 HB2 0.04 -0.14 0.12 -0.04 2.97 2.95 1l2qA1 CYS 337 HB3 0.05 0.15 0.00 -0.04 2.97 3.13 1l2qA1 ALA 338 H -0.01 -0.11 -0.03 -0.55 8.40 7.71 1l2qA1 ALA 338 HA 0.01 0.37 0.38 -0.75 4.34 4.36 1l2qA1 ALA 338 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.31 1l2qA1 GLY 339 H 0.01 0.47 -0.01 -0.55 8.43 8.35 1l2qA1 GLY 339 HA2 0.03 0.06 0.59 -0.51 4.01 4.18 1l2qA1 GLY 339 HA3 0.01 0.42 0.22 -0.51 4.01 4.16 1l2qA1 PRO 340 HA 0.07 -0.05 0.38 -0.51 4.44 4.33 1l2qA1 PRO 340 HB2 0.03 0.19 -0.08 -0.04 2.28 2.38 1l2qA1 PRO 340 HB3 0.18 -0.12 -0.01 -0.04 2.02 2.02 1l2qA1 PRO 340 HG2 0.08 -0.08 -0.45 -0.04 2.03 1.54 1l2qA1 PRO 340 HG3 0.09 -0.02 -0.12 -0.04 2.03 1.93 1l2qA1 PRO 340 HD2 0.03 0.27 0.14 -0.04 3.68 4.08 1l2qA1 PRO 340 HD3 0.04 0.24 0.12 -0.04 3.65 4.01 1l2qA1 CYS 341 H -0.42 0.10 0.12 -0.55 8.50 7.75 1l2qA1 CYS 341 HA -1.30 0.01 0.30 -0.75 4.58 2.83 1l2qA1 CYS 341 HB2 -0.56 -0.04 -0.29 -0.04 2.97 2.04 1l2qA1 CYS 341 HB3 -0.28 0.13 0.14 -0.04 2.97 2.92 1l2qA1 THR 342 H -0.08 0.16 -0.10 -0.55 8.28 7.71 1l2qA1 THR 342 HA -0.06 0.23 0.83 -0.75 4.39 4.64 1l2qA1 THR 342 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 1l2qA1 THR 342 HG23 -0.05 0.08 -0.27 -0.04 1.22 0.94 1l2qA1 GLU 343 H -0.01 0.24 0.13 -0.55 8.60 8.41 1l2qA1 GLU 343 HA 0.01 0.13 0.44 -0.75 4.29 4.11 1l2qA1 GLU 343 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 1l2qA1 GLU 343 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 1l2qA1 GLU 343 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1l2qA1 GLU 343 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 1l2qA1 MET 344 H -0.01 0.11 -0.07 -0.55 8.47 7.95 1l2qA1 MET 344 HA -0.02 0.14 0.34 -0.75 4.52 4.22 1l2qA1 MET 344 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 1l2qA1 MET 344 HB3 -0.03 -0.02 0.08 -0.04 2.03 2.02 1l2qA1 MET 344 HG2 -0.12 -0.10 -0.20 -0.04 2.63 2.17 1l2qA1 MET 344 HG3 -0.07 0.03 0.02 -0.04 2.56 2.50 1l2qA1 MET 344 HE3 -0.05 -0.02 -0.14 -0.04 2.10 1.85 1l2qA1 CYS 345 H -0.02 0.13 -0.33 -0.55 8.50 7.74 1l2qA1 CYS 345 HA -0.03 -0.01 0.30 -0.75 4.58 4.09 1l2qA1 CYS 345 HB2 0.01 0.15 -0.30 -0.04 2.97 2.79 1l2qA1 CYS 345 HB3 0.04 0.00 -0.04 -0.04 2.97 2.92 1l2qA1 LEU 346 H 0.02 0.32 -0.27 -0.55 8.37 7.90 1l2qA1 LEU 346 HA 0.03 0.03 0.38 -0.75 4.35 4.03 1l2qA1 LEU 346 HB2 -0.02 0.13 0.10 -0.04 1.64 1.81 1l2qA1 LEU 346 HB3 -0.09 0.02 -0.00 -0.04 1.64 1.53 1l2qA1 LEU 346 HG 0.12 0.09 0.03 -0.04 1.64 1.83 1l2qA1 LEU 346 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 1l2qA1 LEU 346 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 1l2qA1 LEU 347 H -0.01 0.48 -0.16 -0.55 8.37 8.14 1l2qA1 LEU 347 HA 0.05 0.08 0.41 -0.75 4.35 4.13 1l2qA1 LEU 347 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 1l2qA1 LEU 347 HB3 0.18 0.01 -0.03 -0.04 1.64 1.77 1l2qA1 LEU 347 HG 0.02 0.12 0.02 -0.04 1.64 1.77 1l2qA1 LEU 347 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 1l2qA1 LEU 347 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 1l2qA1 GLU 348 H -0.15 0.62 -0.14 -0.55 8.60 8.38 1l2qA1 GLU 348 HA -0.47 0.06 0.42 -0.75 4.29 3.55 1l2qA1 GLU 348 HB2 -0.14 0.14 0.19 -0.04 2.09 2.25 1l2qA1 GLU 348 HB3 -0.15 -0.09 -0.02 -0.04 1.99 1.69 1l2qA1 GLU 348 HG2 -1.00 0.02 0.01 -0.04 2.34 1.33 1l2qA1 GLU 348 HG3 -0.58 0.16 0.01 -0.04 2.34 1.89 1l2qA1 ALA 349 H 0.03 0.57 -0.09 -0.55 8.40 8.36 1l2qA1 ALA 349 HA 0.26 -0.01 0.33 -0.75 4.34 4.17 1l2qA1 ALA 349 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 1l2qA1 SER 350 H 0.07 0.44 -0.39 -0.55 8.46 8.03 1l2qA1 SER 350 HA 0.10 0.05 0.33 -0.75 4.49 4.21 1l2qA1 SER 350 HB2 0.07 0.08 0.13 -0.04 3.95 4.19 1l2qA1 SER 350 HB3 0.07 -0.02 -0.06 -0.04 3.93 3.89 1l2qA1 ALA 351 H 0.12 0.53 -0.20 -0.55 8.40 8.31 1l2qA1 ALA 351 HA 0.03 0.03 0.36 -0.75 4.34 4.01 1l2qA1 ALA 351 HB3 0.19 0.02 0.07 -0.04 1.41 1.65 1l2qA1 GLN 352 H 0.10 0.37 -0.31 -0.55 8.47 8.09 1l2qA1 GLN 352 HA 0.02 0.02 0.40 -0.75 4.36 4.05 1l2qA1 GLN 352 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.98 1l2qA1 GLN 352 HB3 -0.14 0.09 -0.02 -0.04 2.02 1.91 1l2qA1 GLN 352 HG2 -0.52 -0.00 -0.21 -0.04 2.40 1.63 1l2qA1 GLN 352 HG3 -0.17 0.00 -0.02 -0.04 2.39 2.16 1l2qA1 GLN 352 HE21 -0.38 0.61 -0.28 -0.04 6.97 6.87 1l2qA1 GLN 352 HE22 -0.53 -0.07 -0.27 -0.04 7.69 6.78 1l2qA1 SER 353 H 0.24 0.53 -0.18 -0.55 8.46 8.50 1l2qA1 SER 353 HA 0.30 0.00 0.35 -0.75 4.49 4.39 1l2qA1 SER 353 HB2 0.19 -0.06 0.07 -0.04 3.95 4.11 1l2qA1 SER 353 HB3 0.12 0.05 0.09 -0.04 3.93 4.15 1l2qA1 ILE 354 H 0.06 0.57 -0.24 -0.55 8.25 8.10 1l2qA1 ILE 354 HA -0.00 0.09 0.33 -0.75 4.18 3.84 1l2qA1 ILE 354 HB -0.03 0.08 0.11 -0.04 1.89 2.01 1l2qA1 ILE 354 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 1l2qA1 ILE 354 HG13 0.01 0.15 0.00 -0.04 1.21 1.33 1l2qA1 ILE 354 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.65 1l2qA1 ILE 354 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.63 1l2qA1 THR 355 H 0.02 0.46 -0.20 -0.55 8.28 8.01 1l2qA1 THR 355 HA 0.01 -0.02 0.31 -0.75 4.39 3.94 1l2qA1 THR 355 HB 0.05 0.07 0.14 -0.04 4.32 4.54 1l2qA1 THR 355 HG23 0.12 -0.01 -0.11 -0.04 1.22 1.17 1l2qA1 ASP 356 H 0.07 0.76 -0.08 -0.55 8.40 8.60 1l2qA1 ASP 356 HA 0.07 -0.02 0.31 -0.75 4.63 4.24 1l2qA1 ASP 356 HB2 0.17 0.08 0.05 -0.04 2.71 2.97 1l2qA1 ASP 356 HB3 0.13 -0.02 -0.10 -0.04 2.70 2.67 1l2qA1 THR 357 H 0.06 0.63 -0.17 -0.55 8.28 8.24 1l2qA1 THR 357 HA 0.03 0.10 0.42 -0.75 4.39 4.18 1l2qA1 THR 357 HB 0.01 0.01 0.14 -0.04 4.32 4.43 1l2qA1 THR 357 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.13 1l2qA1 ALA 358 H 0.00 0.55 -0.08 -0.55 8.40 8.33 1l2qA1 ALA 358 HA -0.03 0.05 0.45 -0.75 4.34 4.06 1l2qA1 ALA 358 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1l2qA1 SER 359 H 0.00 0.49 -0.28 -0.55 8.46 8.13 1l2qA1 SER 359 HA -0.06 0.01 0.57 -0.75 4.49 4.26 1l2qA1 SER 359 HB2 -0.02 -0.03 0.22 -0.04 3.95 4.08 1l2qA1 SER 359 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 1l2qA1 GLY 360 H 0.00 0.37 -0.46 -0.55 8.43 7.80 1l2qA1 GLY 360 HA2 -0.01 0.15 -0.00 -0.51 4.01 3.64 1l2qA1 GLY 360 HA3 -0.01 0.11 0.53 -0.51 4.01 4.14 1l2qA1 ARG 361 H 0.04 0.44 0.04 -0.55 8.46 8.43 1l2qA1 ARG 361 HA 0.09 0.01 0.34 -0.75 4.34 4.02 1l2qA1 ARG 361 HB2 0.08 0.03 -0.14 -0.04 1.90 1.84 1l2qA1 ARG 361 HB3 0.11 -0.04 -0.06 -0.04 1.80 1.77 1l2qA1 ARG 361 HG2 0.09 0.07 -0.04 -0.04 1.67 1.75 1l2qA1 ARG 361 HG3 0.12 -0.12 -0.08 -0.04 1.67 1.55 1l2qA1 ARG 361 HD2 0.19 -0.12 -0.33 -0.04 3.22 2.91 1l2qA1 ARG 361 HD3 0.17 0.07 -0.21 -0.04 3.22 3.21 1l2qA1 GLU 362 H 0.04 0.37 0.35 -0.55 8.60 8.82 1l2qA1 GLU 362 HA -0.05 0.19 0.74 -0.75 4.29 4.42 1l2qA1 GLU 362 HB2 -0.08 0.02 0.23 -0.04 2.09 2.23 1l2qA1 GLU 362 HB3 -0.19 -0.07 0.04 -0.04 1.99 1.73 1l2qA1 GLU 362 HG2 -0.09 -0.01 -0.12 -0.04 2.34 2.09 1l2qA1 GLU 362 HG3 -0.07 0.13 0.09 -0.04 2.34 2.45 1l2qA1 ILE 363 H -0.02 0.29 0.27 -0.55 8.25 8.24 1l2qA1 ILE 363 HA -0.10 0.31 0.99 -0.75 4.18 4.63 1l2qA1 ILE 363 HB -0.37 -0.08 -0.11 -0.04 1.89 1.30 1l2qA1 ILE 363 HG12 -0.36 0.07 -0.19 -0.04 1.49 0.96 1l2qA1 ILE 363 HG13 -0.45 -0.06 -0.57 -0.04 1.21 0.09 1l2qA1 ILE 363 HG23 -0.12 -0.02 -0.36 -0.04 0.93 0.39 1l2qA1 ILE 363 HD13 -1.44 -0.01 -0.25 -0.04 0.88 -0.86 1l2qA1 LEU 364 H -0.01 0.73 0.22 -0.55 8.37 8.77 1l2qA1 LEU 364 HA 0.23 0.10 0.88 -0.75 4.35 4.81 1l2qA1 LEU 364 HB2 -0.05 -0.05 0.12 -0.04 1.64 1.62 1l2qA1 LEU 364 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.45 1l2qA1 LEU 364 HG 0.03 0.14 -0.23 -0.04 1.64 1.54 1l2qA1 LEU 364 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1l2qA1 LEU 364 HD23 0.18 0.02 -0.32 -0.04 0.89 0.72 1l2qA1 SER 365 H 0.27 0.68 0.22 -0.55 8.46 9.08 1l2qA1 SER 365 HA 0.03 0.41 1.01 -0.75 4.49 5.19 1l2qA1 SER 365 HB2 0.25 -0.02 -0.17 -0.04 3.95 3.97 1l2qA1 SER 365 HB3 0.20 -0.05 0.07 -0.04 3.93 4.11 1l2qA1 GLY 366 H -0.10 0.70 0.30 -0.55 8.43 8.78 1l2qA1 GLY 366 HA2 -0.03 0.06 0.65 -0.51 4.01 4.19 1l2qA1 GLY 366 HA3 -0.20 -0.05 0.29 -0.51 4.01 3.53 1l2qA1 VAL 367 H 0.05 0.14 0.15 -0.55 8.24 8.02 1l2qA1 VAL 367 HA -0.00 0.06 0.47 -0.75 4.13 3.90 1l2qA1 VAL 367 HB 0.06 -0.08 0.04 -0.04 2.12 2.09 1l2qA1 VAL 367 HG13 0.08 -0.00 -0.27 -0.04 0.97 0.74 1l2qA1 VAL 367 HG23 -0.07 0.03 -0.23 -0.04 0.95 0.65 1l2qA1 ALA 368 H -0.16 0.72 0.23 -0.55 8.40 8.64 1l2qA1 ALA 368 HA -0.13 0.20 0.64 -0.75 4.34 4.31 1l2qA1 ALA 368 HB3 -0.65 0.04 0.16 -0.04 1.41 0.91 1l2qA1 SER 369 H 0.01 0.32 -0.03 -0.55 8.46 8.21 1l2qA1 SER 369 HA 0.04 -0.00 0.35 -0.75 4.49 4.13 1l2qA1 SER 369 HB2 0.05 0.34 0.22 -0.04 3.95 4.52 1l2qA1 SER 369 HB3 0.05 -0.05 0.08 -0.04 3.93 3.97 1l2qA1 ALA 370 H 0.05 0.52 -0.05 -0.55 8.40 8.37 1l2qA1 ALA 370 HA 0.05 0.25 0.09 -0.75 4.34 3.97 1l2qA1 ALA 370 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1l2qA1 LYS 371 H 0.10 0.39 -0.12 -0.55 8.42 8.23 1l2qA1 LYS 371 HA 0.27 0.02 0.23 -0.75 4.32 4.08 1l2qA1 LYS 371 HB2 0.11 0.08 -0.01 -0.04 1.87 2.01 1l2qA1 LYS 371 HB3 0.15 -0.00 0.16 -0.04 1.79 2.05 1l2qA1 LYS 371 HG2 0.13 0.01 -0.15 -0.04 1.46 1.41 1l2qA1 LYS 371 HG3 0.10 -0.01 -0.17 -0.04 1.46 1.34 1l2qA1 LYS 371 HD2 0.10 -0.05 -0.07 -0.04 1.69 1.63 1l2qA1 LYS 371 HD3 0.11 0.03 -0.02 -0.04 1.68 1.76 1l2qA1 LYS 371 HE2 0.12 -0.08 -0.01 -0.04 2.99 2.98 1l2qA1 LYS 371 HE3 0.11 -0.02 0.00 -0.04 2.99 3.04 1l2qA1 GLY 372 H 0.07 0.46 -0.85 -0.55 8.43 7.57 1l2qA1 GLY 372 HA2 0.03 -0.01 0.18 -0.51 4.01 3.69 1l2qA1 GLY 372 HA3 0.10 0.06 0.29 -0.51 4.01 3.96 1l2qA1 VAL 373 H 0.09 0.37 -0.28 -0.55 8.24 7.87 1l2qA1 VAL 373 HA 0.07 0.21 0.97 -0.75 4.13 4.63 1l2qA1 VAL 373 HB 0.06 -0.11 0.14 -0.04 2.12 2.17 1l2qA1 VAL 373 HG13 0.09 0.07 -0.14 -0.04 0.97 0.94 1l2qA1 VAL 373 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 1l2qA1 VAL 374 H 0.05 0.20 -0.03 -0.55 8.24 7.92 1l2qA1 VAL 374 HA 0.04 0.15 1.03 -0.75 4.13 4.59 1l2qA1 VAL 374 HB 0.04 0.01 0.11 -0.04 2.12 2.25 1l2qA1 VAL 374 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1l2qA1 VAL 374 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 1l2qA1 THR 375 H 0.04 0.15 0.10 -0.55 8.28 8.01 1l2qA1 THR 375 HA 0.04 0.29 0.36 -0.75 4.39 4.32 1l2qA1 THR 375 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 1l2qA1 THR 375 HG23 0.05 -0.03 -0.19 -0.04 1.22 1.00 1l2qA1 ASP 376 H 0.04 0.70 0.37 -0.55 8.40 8.97 1l2qA1 ASP 376 HA 0.02 0.04 0.44 -0.75 4.63 4.38 1l2qA1 ASP 376 HB2 0.07 0.24 -0.02 -0.04 2.71 2.96 1l2qA1 ASP 376 HB3 0.11 -0.22 0.31 -0.04 2.70 2.86 1l2qA1 LYS 377 H 0.04 0.59 -0.37 -0.55 8.42 8.13 1l2qA1 LYS 377 HA 0.06 0.07 0.92 -0.75 4.32 4.61 1l2qA1 LYS 377 HB2 0.04 0.16 0.07 -0.04 1.87 2.10 1l2qA1 LYS 377 HB3 0.04 -0.05 0.09 -0.04 1.79 1.83 1l2qA1 LYS 377 HG2 0.04 -0.11 -0.47 -0.04 1.46 0.89 1l2qA1 LYS 377 HG3 0.04 0.11 -0.28 -0.04 1.46 1.29 1l2qA1 LYS 377 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 1l2qA1 LYS 377 HD3 0.02 0.07 -0.17 -0.04 1.68 1.57 1l2qA1 LYS 377 HE2 0.02 -0.20 -0.33 -0.04 2.99 2.44 1l2qA1 LYS 377 HE3 0.03 -0.05 -0.14 -0.04 2.99 2.78 1l2qA1 THR 378 H 0.05 0.33 -0.24 -0.55 8.28 7.87 1l2qA1 THR 378 HA 0.07 0.06 0.64 -0.75 4.39 4.41 1l2qA1 THR 378 HB 0.08 0.09 0.05 -0.04 4.32 4.50 1l2qA1 THR 378 HG23 0.00 0.02 -0.11 -0.04 1.22 1.08 1l2qA1 THR 379 H 0.09 0.19 0.19 -0.55 8.28 8.20 1l2qA1 THR 379 HA -0.25 0.31 0.77 -0.75 4.39 4.46 1l2qA1 THR 379 HB -0.34 0.07 0.11 -0.04 4.32 4.11 1l2qA1 THR 379 HG23 0.23 0.04 -0.28 -0.04 1.22 1.17 1l2qA1 GLY 380 H -0.66 0.27 0.05 -0.55 8.43 7.55 1l2qA1 GLY 380 HA2 -1.13 0.07 0.29 -0.51 4.01 2.73 1l2qA1 GLY 380 HA3 -0.54 0.46 0.16 -0.51 4.01 3.58 1l2qA1 MET 381 H -0.03 0.04 -0.35 -0.55 8.47 7.58 1l2qA1 MET 381 HA -0.17 0.15 0.40 -0.75 4.52 4.15 1l2qA1 MET 381 HB2 -0.43 -0.08 0.02 -0.04 2.15 1.62 1l2qA1 MET 381 HB3 -0.57 0.02 -0.04 -0.04 2.03 1.41 1l2qA1 MET 381 HG2 -0.18 0.01 0.02 -0.04 2.63 2.44 1l2qA1 MET 381 HG3 -1.14 -0.03 -0.00 -0.04 2.56 1.35 1l2qA1 MET 381 HE3 -0.57 -0.01 -0.11 -0.04 2.10 1.37 1l2qA1 GLU 382 H 0.03 0.30 -0.19 -0.55 8.60 8.20 1l2qA1 GLU 382 HA 0.10 0.05 0.43 -0.75 4.29 4.11 1l2qA1 GLU 382 HB2 0.10 0.14 0.12 -0.04 2.09 2.40 1l2qA1 GLU 382 HB3 0.08 0.02 -0.01 -0.04 1.99 2.03 1l2qA1 GLU 382 HG2 0.12 0.05 -0.06 -0.04 2.34 2.41 1l2qA1 GLU 382 HG3 0.21 -0.08 -0.05 -0.04 2.34 2.38 1l2qA1 ALA 383 H 0.03 0.22 -0.23 -0.55 8.40 7.87 1l2qA1 ALA 383 HA -0.00 0.06 0.36 -0.75 4.34 4.00 1l2qA1 ALA 383 HB3 0.15 0.06 0.06 -0.04 1.41 1.63 1l2qA1 ARG 384 H 0.00 0.40 -0.19 -0.55 8.46 8.12 1l2qA1 ARG 384 HA 0.01 0.07 0.40 -0.75 4.34 4.07 1l2qA1 ARG 384 HB2 -0.08 0.05 0.10 -0.04 1.90 1.93 1l2qA1 ARG 384 HB3 -0.01 0.08 0.16 -0.04 1.80 2.00 1l2qA1 ARG 384 HG2 0.05 -0.02 -0.19 -0.04 1.67 1.46 1l2qA1 ARG 384 HG3 -0.06 -0.00 0.04 -0.04 1.67 1.60 1l2qA1 ARG 384 HD2 -0.71 -0.04 -0.03 -0.04 3.22 2.41 1l2qA1 ARG 384 HD3 -0.32 0.02 -0.03 -0.04 3.22 2.85 1l2qA1 MET 385 H 0.16 0.40 -0.21 -0.55 8.47 8.27 1l2qA1 MET 385 HA 0.13 0.04 0.38 -0.75 4.52 4.31 1l2qA1 MET 385 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1l2qA1 MET 385 HB3 0.04 0.09 0.10 -0.04 2.03 2.21 1l2qA1 MET 385 HG2 -0.10 -0.04 -0.04 -0.04 2.63 2.41 1l2qA1 MET 385 HG3 0.01 0.02 -0.22 -0.04 2.56 2.34 1l2qA1 MET 385 HE3 -0.88 -0.02 -0.05 -0.04 2.10 1.12 1l2qA1 MET 386 H 0.03 0.41 -0.26 -0.55 8.47 8.11 1l2qA1 MET 386 HA 0.02 -0.01 0.25 -0.75 4.52 4.03 1l2qA1 MET 386 HB2 -0.13 -0.03 0.02 -0.04 2.15 1.96 1l2qA1 MET 386 HB3 -0.09 0.15 0.07 -0.04 2.03 2.11 1l2qA1 MET 386 HG2 -0.17 0.09 -0.25 -0.04 2.63 2.26 1l2qA1 MET 386 HG3 -0.29 -0.04 -0.08 -0.04 2.56 2.11 1l2qA1 MET 386 HE3 -0.16 0.06 -0.17 -0.04 2.10 1.79 1l2qA1 GLY 387 H 0.02 0.51 -0.32 -0.55 8.43 8.10 1l2qA1 GLY 387 HA2 0.01 0.09 0.39 -0.51 4.01 3.99 1l2qA1 GLY 387 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 1l2qA1 GLU 388 H 0.10 0.60 0.00 -0.55 8.60 8.75 1l2qA1 GLU 388 HA 0.13 0.08 0.45 -0.75 4.29 4.20 1l2qA1 GLU 388 HB2 0.20 0.00 0.09 -0.04 2.09 2.34 1l2qA1 GLU 388 HB3 0.26 0.00 0.04 -0.04 1.99 2.25 1l2qA1 GLU 388 HG2 0.08 0.00 0.03 -0.04 2.34 2.41 1l2qA1 GLU 388 HG3 0.11 0.39 0.09 -0.04 2.34 2.89 1l2qA1 VAL 389 H 0.16 0.63 -0.22 -0.55 8.24 8.27 1l2qA1 VAL 389 HA 0.04 -0.00 0.37 -0.75 4.13 3.79 1l2qA1 VAL 389 HB 0.09 0.13 0.05 -0.04 2.12 2.35 1l2qA1 VAL 389 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1l2qA1 VAL 389 HG23 0.20 -0.02 -0.03 -0.04 0.95 1.06 1l2qA1 ALA 390 H 0.05 0.37 -0.33 -0.55 8.40 7.96 1l2qA1 ALA 390 HA 0.02 0.01 0.36 -0.75 4.34 3.97 1l2qA1 ALA 390 HB3 0.02 0.05 0.09 -0.04 1.41 1.54 1l2qA1 ARG 391 H 0.04 0.42 -0.17 -0.55 8.46 8.19 1l2qA1 ARG 391 HA -0.00 0.05 0.44 -0.75 4.34 4.08 1l2qA1 ARG 391 HB2 0.03 0.00 0.13 -0.04 1.90 2.01 1l2qA1 ARG 391 HB3 0.06 0.00 0.16 -0.04 1.80 1.98 1l2qA1 ARG 391 HG2 0.01 0.00 -0.17 -0.04 1.67 1.46 1l2qA1 ARG 391 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1l2qA1 ARG 391 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1l2qA1 ARG 391 HD3 0.03 -0.05 0.01 -0.04 3.22 3.16 1l2qA1 ALA 392 H -0.04 0.38 -0.18 -0.55 8.40 8.02 1l2qA1 ALA 392 HA -0.12 0.15 0.46 -0.75 4.34 4.08 1l2qA1 ALA 392 HB3 -0.42 -0.07 -0.04 -0.04 1.41 0.84 1l2qA1 THR 393 H -0.06 0.36 -0.41 -0.55 8.28 7.61 1l2qA1 THR 393 HA -0.07 -0.03 0.51 -0.75 4.39 4.05 1l2qA1 THR 393 HB -0.02 0.13 0.09 -0.04 4.32 4.47 1l2qA1 THR 393 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 1l2qA1 ALA 394 H -0.03 0.42 -0.11 -0.55 8.40 8.13 1l2qA1 ALA 394 HA -0.03 0.02 0.31 -0.75 4.34 3.89 1l2qA1 ALA 394 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1l2qA1 GLY 395 H -0.03 0.35 -0.09 -0.55 8.43 8.12 1l2qA1 GLY 395 HA2 -0.03 0.08 0.24 -0.51 4.01 3.79 1l2qA1 GLY 395 HA3 -0.03 0.01 0.45 -0.51 4.01 3.93 1l2qA1 VAL 396 H -0.04 0.59 -0.34 -0.55 8.24 7.90 1l2qA1 VAL 396 HA -0.04 -0.02 0.53 -0.75 4.13 3.85 1l2qA1 VAL 396 HB -0.05 0.05 0.09 -0.04 2.12 2.17 1l2qA1 VAL 396 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 1l2qA1 VAL 396 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.87 1l2qA1 GLU 397 H -0.03 0.09 0.20 -0.55 8.60 8.31 1l2qA1 GLU 397 HA -0.03 0.12 0.47 -0.75 4.29 4.09 1l2qA1 GLU 397 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1l2qA1 GLU 397 HB3 -0.02 -0.14 0.10 -0.04 1.99 1.89 1l2qA1 GLU 397 HG2 -0.02 0.00 0.16 -0.04 2.34 2.44 1l2qA1 GLU 397 HG3 -0.02 0.00 0.10 -0.04 2.34 2.38 1l2qA1 ILE 398 H -0.04 0.21 0.21 -0.55 8.25 8.08 1l2qA1 ILE 398 HA -0.04 0.15 0.39 -0.75 4.18 3.93 1l2qA1 ILE 398 HB -0.05 -0.07 0.10 -0.04 1.89 1.84 1l2qA1 ILE 398 HG12 -0.06 0.01 0.09 -0.04 1.49 1.50 1l2qA1 ILE 398 HG13 -0.08 0.07 -0.01 -0.04 1.21 1.15 1l2qA1 ILE 398 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 1l2qA1 ILE 398 HD13 -0.06 0.04 -0.00 -0.04 0.88 0.82 1l2qA1 SER 399 H -0.02 0.11 -0.12 -0.55 8.46 7.88 1l2qA1 SER 399 HA 0.00 0.07 0.40 -0.75 4.49 4.20 1l2qA1 SER 399 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1l2qA1 SER 399 HB3 -0.01 0.02 0.10 -0.04 3.93 4.01 1l2qA1 GLU 400 H -0.02 0.14 -0.31 -0.55 8.60 7.86 1l2qA1 GLU 400 HA -0.01 0.04 0.45 -0.75 4.29 4.01 1l2qA1 GLU 400 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1l2qA1 GLU 400 HB3 -0.03 0.00 0.10 -0.04 1.99 2.02 1l2qA1 GLU 400 HG2 -0.04 0.04 -0.23 -0.04 2.34 2.07 1l2qA1 GLU 400 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1l2qA1 VAL 401 H -0.03 0.44 -0.18 -0.55 8.24 7.93 1l2qA1 VAL 401 HA -0.05 0.06 0.38 -0.75 4.13 3.76 1l2qA1 VAL 401 HB -0.03 0.06 0.14 -0.04 2.12 2.24 1l2qA1 VAL 401 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.68 1l2qA1 VAL 401 HG23 -0.04 0.08 -0.09 -0.04 0.95 0.85 1l2qA1 ASN 402 H 0.00 0.65 -0.09 -0.55 8.53 8.54 1l2qA1 ASN 402 HA 0.07 -0.06 0.44 -0.75 4.76 4.45 1l2qA1 ASN 402 HB2 0.05 0.18 0.18 -0.04 2.88 3.25 1l2qA1 ASN 402 HB3 0.14 -0.03 0.03 -0.04 2.79 2.89 1l2qA1 ASN 402 HD21 -0.00 0.47 0.09 -0.04 7.03 7.55 1l2qA1 ASN 402 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1l2qA1 VAL 403 H 0.01 0.39 -0.29 -0.55 8.24 7.80 1l2qA1 VAL 403 HA 0.03 -0.01 0.47 -0.75 4.13 3.87 1l2qA1 VAL 403 HB -0.01 0.17 0.19 -0.04 2.12 2.44 1l2qA1 VAL 403 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1l2qA1 VAL 403 HG23 0.02 0.03 0.06 -0.04 0.95 1.01 1l2qA1 ILE 404 H -0.04 0.58 -0.04 -0.55 8.25 8.19 1l2qA1 ILE 404 HA -0.05 0.07 0.45 -0.75 4.18 3.90 1l2qA1 ILE 404 HB -0.08 0.08 0.16 -0.04 1.89 2.01 1l2qA1 ILE 404 HG12 -0.04 0.19 0.02 -0.04 1.49 1.61 1l2qA1 ILE 404 HG13 -0.04 0.14 0.10 -0.04 1.21 1.37 1l2qA1 ILE 404 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1l2qA1 ILE 404 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 1l2qA1 LEU 405 H -0.16 0.70 -0.11 -0.55 8.37 8.25 1l2qA1 LEU 405 HA -0.28 -0.02 0.41 -0.75 4.35 3.71 1l2qA1 LEU 405 HB2 -0.63 0.10 0.15 -0.04 1.64 1.22 1l2qA1 LEU 405 HB3 -1.64 -0.10 -0.02 -0.04 1.64 -0.16 1l2qA1 LEU 405 HG -0.23 0.14 -0.00 -0.04 1.64 1.50 1l2qA1 LEU 405 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.47 1l2qA1 LEU 405 HD23 -0.24 -0.03 0.03 -0.04 0.89 0.60 1l2qA1 ASP 406 H -0.06 0.57 -0.15 -0.55 8.40 8.22 1l2qA1 ASP 406 HA 0.22 -0.06 0.40 -0.75 4.63 4.43 1l2qA1 ASP 406 HB2 0.24 0.05 0.17 -0.04 2.71 3.13 1l2qA1 ASP 406 HB3 0.07 0.17 0.18 -0.04 2.70 3.07 1l2qA1 LYS 407 H -0.04 0.50 -0.22 -0.55 8.42 8.11 1l2qA1 LYS 407 HA -0.03 0.00 0.47 -0.75 4.32 4.00 1l2qA1 LYS 407 HB2 -0.04 0.16 0.18 -0.04 1.87 2.14 1l2qA1 LYS 407 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 1l2qA1 LYS 407 HG2 -0.01 -0.09 0.03 -0.04 1.46 1.35 1l2qA1 LYS 407 HG3 -0.01 0.19 0.10 -0.04 1.46 1.70 1l2qA1 LYS 407 HD2 -0.02 0.10 0.02 -0.04 1.69 1.75 1l2qA1 LYS 407 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1l2qA1 LYS 407 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.87 1l2qA1 LYS 407 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1l2qA1 LEU 408 H -0.09 0.67 0.00 -0.55 8.37 8.41 1l2qA1 LEU 408 HA -0.05 0.04 0.45 -0.75 4.35 4.04 1l2qA1 LEU 408 HB2 -0.04 0.08 0.09 -0.04 1.64 1.73 1l2qA1 LEU 408 HB3 -0.09 0.04 0.18 -0.04 1.64 1.72 1l2qA1 LEU 408 HG 0.11 -0.05 -0.24 -0.04 1.64 1.42 1l2qA1 LEU 408 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 1l2qA1 LEU 408 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 1l2qA1 VAL 409 H -0.16 0.78 0.03 -0.55 8.24 8.34 1l2qA1 VAL 409 HA -0.89 -0.00 0.40 -0.75 4.13 2.89 1l2qA1 VAL 409 HB -0.00 0.15 0.09 -0.04 2.12 2.32 1l2qA1 VAL 409 HG13 -0.04 -0.05 -0.02 -0.04 0.97 0.82 1l2qA1 VAL 409 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1l2qA1 SER 410 H -0.14 0.46 -0.42 -0.55 8.46 7.82 1l2qA1 SER 410 HA -0.15 -0.08 0.42 -0.75 4.49 3.93 1l2qA1 SER 410 HB2 -0.07 0.00 0.12 -0.04 3.95 3.96 1l2qA1 SER 410 HB3 -0.06 0.00 0.08 -0.04 3.93 3.90 1l2qA1 LEU 411 H -0.20 0.48 -0.49 -0.55 8.37 7.61 1l2qA1 LEU 411 HA -0.07 0.06 0.47 -0.75 4.35 4.06 1l2qA1 LEU 411 HB2 -0.03 0.23 0.15 -0.04 1.64 1.95 1l2qA1 LEU 411 HB3 0.01 -0.12 0.06 -0.04 1.64 1.55 1l2qA1 LEU 411 HG -0.05 0.31 0.12 -0.04 1.64 1.98 1l2qA1 LEU 411 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1l2qA1 LEU 411 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.79 1l2qA1 TYR 412 H -0.51 0.31 -0.21 -0.55 8.29 7.33 1l2qA1 TYR 412 HA -0.14 0.23 0.98 -0.75 4.56 4.87 1l2qA1 TYR 412 HB2 -0.11 -0.10 0.05 -0.04 3.06 2.86 1l2qA1 TYR 412 HB3 -0.06 0.04 -0.15 -0.04 2.98 2.76 1l2qA1 TYR 412 HD2 -0.09 -0.05 -0.33 -0.04 7.15 6.63 1l2qA1 TYR 412 HE2 0.14 0.03 -0.11 -0.04 6.85 6.88 1l2qA1 GLU 413 H -0.47 0.59 0.16 -0.55 8.60 8.35 1l2qA1 GLU 413 HA -1.09 -0.01 0.37 -0.75 4.29 2.81 1l2qA1 GLU 413 HB2 -0.09 -0.14 0.18 -0.04 2.09 2.01 1l2qA1 GLU 413 HB3 -0.23 0.11 0.17 -0.04 1.99 1.99 1l2qA1 GLU 413 HG2 -0.20 0.12 0.07 -0.04 2.34 2.29 1l2qA1 GLU 413 HG3 -0.13 -0.01 -0.17 -0.04 2.34 1.99 1l2qA1 LYS 414 H -0.26 0.19 -0.58 -0.55 8.42 7.21 1l2qA1 LYS 414 HA -0.20 0.16 0.82 -0.75 4.32 4.34 1l2qA1 LYS 414 HB2 -0.12 0.07 -0.04 -0.04 1.87 1.75 1l2qA1 LYS 414 HB3 -0.08 -0.00 0.12 -0.04 1.79 1.78 1l2qA1 LYS 414 HG2 -0.07 0.00 -0.04 -0.04 1.46 1.31 1l2qA1 LYS 414 HG3 -0.11 0.00 -0.10 -0.04 1.46 1.21 1l2qA1 LYS 414 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 1l2qA1 LYS 414 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1l2qA1 LYS 414 HE2 -0.07 0.15 -0.00 -0.04 2.99 3.03 1l2qA1 LYS 414 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.83 1l2qA1 ASN 415 H -0.40 0.58 -0.15 -0.55 8.53 8.01 1l2qA1 ASN 415 HA -0.16 0.20 0.89 -0.75 4.76 4.94 1l2qA1 ASN 415 HB2 -0.12 0.09 0.07 -0.04 2.88 2.88 1l2qA1 ASN 415 HB3 -0.09 -0.01 0.06 -0.04 2.79 2.71 1l2qA1 ASN 415 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.96 1l2qA1 ASN 415 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 1l2qA1 TYR 416 H -0.66 0.20 -0.20 -0.55 8.29 7.07 1l2qA1 TYR 416 HA -0.36 0.05 0.38 -0.75 4.56 3.87 1l2qA1 TYR 416 HB2 -1.99 -0.00 0.07 -0.04 3.06 1.10 1l2qA1 TYR 416 HB3 -1.58 0.05 -0.01 -0.04 2.98 1.40 1l2qA1 TYR 416 HD2 -0.72 0.02 0.02 -0.04 7.15 6.43 1l2qA1 TYR 416 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 1l2qA1 ALA 417 H -0.35 0.10 -0.17 -0.55 8.40 7.43 1l2qA1 ALA 417 HA 0.17 0.13 0.37 -0.75 4.34 4.26 1l2qA1 ALA 417 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 1l2qA1 SER 418 H -0.07 0.08 -0.59 -0.55 8.46 7.33 1l2qA1 SER 418 HA 0.02 0.24 0.84 -0.75 4.49 4.82 1l2qA1 SER 418 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1l2qA1 SER 418 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 1l2qA1 ALA 419 H -0.01 0.33 -0.33 -0.55 8.40 7.84 1l2qA1 ALA 419 HA -0.02 -0.03 0.39 -0.75 4.34 3.92 1l2qA1 ALA 419 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.31 1l2qA1 PRO 420 HA -0.00 0.09 0.51 -0.51 4.44 4.53 1l2qA1 PRO 420 HB2 -0.02 -0.05 0.05 -0.04 2.28 2.22 1l2qA1 PRO 420 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 1l2qA1 PRO 420 HG2 -0.01 -0.09 0.13 -0.04 2.03 2.02 1l2qA1 PRO 420 HG3 -0.02 -0.07 0.13 -0.04 2.03 2.03 1l2qA1 PRO 420 HD2 -0.02 -0.02 0.24 -0.04 3.68 3.84 1l2qA1 PRO 420 HD3 -0.02 0.23 0.24 -0.04 3.65 4.07 1l2qA1 ALA 421 H 0.01 0.14 0.20 -0.55 8.40 8.20 1l2qA1 ALA 421 HA 0.02 0.15 0.42 -0.75 4.34 4.17 1l2qA1 ALA 421 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1l2qA1 GLY 422 H -0.01 -0.06 -0.23 -0.55 8.43 7.58 1l2qA1 GLY 422 HA2 -0.04 0.02 0.13 -0.51 4.01 3.60 1l2qA1 GLY 422 HA3 -0.02 0.01 0.21 -0.51 4.01 3.70 1l2qA1 LYS 423 H -0.05 0.47 0.07 -0.55 8.42 8.35 1l2qA1 LYS 423 HA -0.01 0.22 0.89 -0.75 4.32 4.67 1l2qA1 LYS 423 HB2 -0.07 -0.03 -0.12 -0.04 1.87 1.61 1l2qA1 LYS 423 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.66 1l2qA1 LYS 423 HG2 -0.03 0.08 -0.20 -0.04 1.46 1.28 1l2qA1 LYS 423 HG3 -0.06 -0.04 -0.34 -0.04 1.46 0.98 1l2qA1 LYS 423 HD2 -0.07 -0.03 -0.12 -0.04 1.69 1.42 1l2qA1 LYS 423 HD3 -0.04 -0.00 -0.10 -0.04 1.68 1.50 1l2qA1 LYS 423 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 1l2qA1 LYS 423 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 1l2qA1 THR 424 H 0.02 0.08 0.10 -0.55 8.28 7.93 1l2qA1 THR 424 HA 0.07 0.30 0.54 -0.75 4.39 4.54 1l2qA1 THR 424 HB 0.09 -0.03 0.15 -0.04 4.32 4.49 1l2qA1 THR 424 HG23 0.04 0.07 -0.04 -0.04 1.22 1.24 1l2qA1 PHE 425 H 0.20 0.73 0.36 -0.55 8.34 9.08 1l2qA1 PHE 425 HA -0.00 0.02 0.36 -0.75 4.62 4.24 1l2qA1 PHE 425 HB2 -0.10 0.21 0.22 -0.04 3.15 3.43 1l2qA1 PHE 425 HB3 -0.04 -0.08 0.23 -0.04 3.06 3.12 1l2qA1 PHE 425 HD2 -0.33 -0.06 -0.03 -0.04 7.28 6.82 1l2qA1 PHE 425 HE2 -0.49 0.02 -0.09 -0.04 7.38 6.77 1l2qA1 PHE 425 HZ -0.08 0.11 -0.18 -0.04 7.32 7.13 1l2qA1 GLN 426 H 0.12 0.10 -0.13 -0.55 8.47 8.01 1l2qA1 GLN 426 HA -0.17 0.09 0.37 -0.75 4.36 3.89 1l2qA1 GLN 426 HB2 0.04 -0.02 0.02 -0.04 2.15 2.15 1l2qA1 GLN 426 HB3 0.01 0.05 0.04 -0.04 2.02 2.09 1l2qA1 GLN 426 HG2 0.08 0.04 0.01 -0.04 2.40 2.49 1l2qA1 GLN 426 HG3 0.14 0.01 0.02 -0.04 2.39 2.52 1l2qA1 GLN 426 HE21 0.10 -0.04 0.01 -0.04 6.97 7.01 1l2qA1 GLN 426 HE22 0.11 0.02 -0.02 -0.04 7.69 7.76 1l2qA1 GLU 427 H -0.00 0.19 -0.52 -0.55 8.60 7.72 1l2qA1 GLU 427 HA -0.02 0.18 0.73 -0.75 4.29 4.43 1l2qA1 GLU 427 HB2 -0.01 0.02 0.06 -0.04 2.09 2.13 1l2qA1 GLU 427 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1l2qA1 GLU 427 HG2 -0.00 0.07 -0.03 -0.04 2.34 2.33 1l2qA1 GLU 427 HG3 0.01 -0.12 -0.05 -0.04 2.34 2.14 1l2qA1 CYS 428 H 0.01 0.38 -0.08 -0.55 8.50 8.27 1l2qA1 CYS 428 HA -0.01 0.20 1.02 -0.75 4.58 5.03 1l2qA1 CYS 428 HB2 0.07 0.00 0.16 -0.04 2.97 3.16 1l2qA1 CYS 428 HB3 -0.08 0.00 -0.10 -0.04 2.97 2.74 1l2qA1 TYR 429 H -0.06 0.39 -0.14 -0.55 8.29 7.93 1l2qA1 TYR 429 HA -0.14 0.09 0.79 -0.75 4.56 4.56 1l2qA1 TYR 429 HB2 -0.91 0.26 -0.03 -0.04 3.06 2.34 1l2qA1 TYR 429 HB3 -0.65 -0.01 -0.35 -0.04 2.98 1.93 1l2qA1 TYR 429 HD2 0.00 -0.04 -0.47 -0.04 7.15 6.60 1l2qA1 TYR 429 HE2 0.00 0.06 -0.11 -0.04 6.85 6.76 1l2qA1 ASP 430 H -0.10 0.87 0.18 -0.55 8.40 8.81 1l2qA1 ASP 430 HA -0.06 0.12 0.67 -0.75 4.63 4.60 1l2qA1 ASP 430 HB2 -0.06 0.07 0.07 -0.04 2.71 2.75 1l2qA1 ASP 430 HB3 -0.04 -0.00 0.22 -0.04 2.70 2.83 1l2qA1 VAL 431 H -0.08 0.30 0.07 -0.55 8.24 7.98 1l2qA1 VAL 431 HA -0.03 0.07 0.25 -0.75 4.13 3.67 1l2qA1 VAL 431 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1l2qA1 VAL 431 HG13 0.19 0.01 -0.07 -0.04 0.97 1.06 1l2qA1 VAL 431 HG23 -0.11 0.04 0.01 -0.04 0.95 0.85 1l2qA1 LYS 432 H 0.01 0.03 -0.21 -0.55 8.42 7.70 1l2qA1 LYS 432 HA 0.05 0.12 0.41 -0.75 4.32 4.15 1l2qA1 LYS 432 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1l2qA1 LYS 432 HB3 0.02 0.08 -0.00 -0.04 1.79 1.84 1l2qA1 LYS 432 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1l2qA1 LYS 432 HG3 0.02 -0.10 0.05 -0.04 1.46 1.38 1l2qA1 LYS 432 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1l2qA1 LYS 432 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 1l2qA1 LYS 432 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1l2qA1 LYS 432 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1l2qA1 THR 433 H 0.02 0.02 -0.16 -0.55 8.28 7.62 1l2qA1 THR 433 HA 0.03 0.24 0.75 -0.75 4.39 4.66 1l2qA1 THR 433 HB 0.01 0.07 0.06 -0.04 4.32 4.42 1l2qA1 THR 433 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1l2qA1 VAL 434 H 0.09 0.16 -0.34 -0.55 8.24 7.61 1l2qA1 VAL 434 HA 0.28 -0.06 0.21 -0.75 4.13 3.81 1l2qA1 VAL 434 HB 0.11 0.19 0.06 -0.04 2.12 2.44 1l2qA1 VAL 434 HG13 0.21 -0.04 -0.04 -0.04 0.97 1.06 1l2qA1 VAL 434 HG23 0.13 -0.00 -0.23 -0.04 0.95 0.80 1l2qA1 THR 435 H 0.06 0.15 -0.00 -0.55 8.28 7.94 1l2qA1 THR 435 HA -0.06 0.28 0.89 -0.75 4.39 4.76 1l2qA1 THR 435 HB -0.13 0.06 0.02 -0.04 4.32 4.23 1l2qA1 THR 435 HG23 -0.02 0.08 -0.21 -0.04 1.22 1.03 1l2qA1 PRO 436 HA -1.07 0.13 0.68 -0.51 4.44 3.67 1l2qA1 PRO 436 HB2 -0.39 0.01 0.05 -0.04 2.28 1.90 1l2qA1 PRO 436 HB3 -0.87 -0.05 0.12 -0.04 2.02 1.18 1l2qA1 PRO 436 HG2 -0.31 0.03 0.04 -0.04 2.03 1.76 1l2qA1 PRO 436 HG3 -0.38 0.05 0.05 -0.04 2.03 1.72 1l2qA1 PRO 436 HD2 -0.26 0.16 0.22 -0.04 3.68 3.77 1l2qA1 PRO 436 HD3 -0.42 0.17 0.16 -0.04 3.65 3.52 1l2qA1 THR 437 H -0.16 0.52 0.24 -0.55 8.28 8.32 1l2qA1 THR 437 HA -0.11 0.19 0.50 -0.75 4.39 4.22 1l2qA1 THR 437 HB -0.05 -0.08 0.13 -0.04 4.32 4.28 1l2qA1 THR 437 HG23 -0.07 0.07 -0.34 -0.04 1.22 0.84 1l2qA1 GLU 438 H -0.05 0.22 0.16 -0.55 8.60 8.38 1l2qA1 GLU 438 HA -0.05 0.13 0.40 -0.75 4.29 4.02 1l2qA1 GLU 438 HB2 -0.04 0.00 0.14 -0.04 2.09 2.15 1l2qA1 GLU 438 HB3 -0.03 0.00 0.09 -0.04 1.99 2.02 1l2qA1 GLU 438 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 1l2qA1 GLU 438 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.16 1l2qA1 GLU 439 H -0.02 0.08 -0.18 -0.55 8.60 7.93 1l2qA1 GLU 439 HA -0.00 0.11 0.36 -0.75 4.29 4.00 1l2qA1 GLU 439 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1l2qA1 GLU 439 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 1l2qA1 GLU 439 HG2 -0.04 -0.01 -0.15 -0.04 2.34 2.10 1l2qA1 GLU 439 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1l2qA1 TYR 440 H 0.08 0.13 -0.22 -0.55 8.29 7.73 1l2qA1 TYR 440 HA -0.00 0.03 0.42 -0.75 4.56 4.26 1l2qA1 TYR 440 HB2 -0.07 0.04 0.20 -0.04 3.06 3.19 1l2qA1 TYR 440 HB3 -0.12 0.11 0.06 -0.04 2.98 3.00 1l2qA1 TYR 440 HD2 0.07 0.06 0.09 -0.04 7.15 7.33 1l2qA1 TYR 440 HE2 0.14 0.04 -0.05 -0.04 6.85 6.94 1l2qA1 MET 441 H 0.02 0.50 -0.17 -0.55 8.47 8.28 1l2qA1 MET 441 HA -0.06 0.02 0.38 -0.75 4.52 4.10 1l2qA1 MET 441 HB2 -0.04 0.07 0.11 -0.04 2.15 2.24 1l2qA1 MET 441 HB3 -0.07 0.00 0.01 -0.04 2.03 1.94 1l2qA1 MET 441 HG2 -0.20 -0.02 -0.01 -0.04 2.63 2.36 1l2qA1 MET 441 HG3 -0.14 0.09 -0.08 -0.04 2.56 2.39 1l2qA1 MET 441 HE3 -0.11 0.00 -0.02 -0.04 2.10 1.93 1l2qA1 GLN 442 H 0.04 0.53 -0.29 -0.55 8.47 8.20 1l2qA1 GLN 442 HA 0.03 0.05 0.48 -0.75 4.36 4.17 1l2qA1 GLN 442 HB2 0.02 0.13 0.16 -0.04 2.15 2.42 1l2qA1 GLN 442 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1l2qA1 GLN 442 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 1l2qA1 GLN 442 HG3 -0.00 0.00 0.03 -0.04 2.39 2.38 1l2qA1 GLN 442 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1l2qA1 GLN 442 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1l2qA1 VAL 443 H 0.10 0.46 -0.09 -0.55 8.24 8.16 1l2qA1 VAL 443 HA 0.04 0.02 0.40 -0.75 4.13 3.83 1l2qA1 VAL 443 HB 0.19 0.08 0.11 -0.04 2.12 2.45 1l2qA1 VAL 443 HG13 0.05 -0.05 -0.46 -0.04 0.97 0.47 1l2qA1 VAL 443 HG23 -0.01 0.09 -0.01 -0.04 0.95 0.98 1l2qA1 TYR 444 H 0.27 0.69 -0.16 -0.55 8.29 8.54 1l2qA1 TYR 444 HA 0.04 -0.04 0.35 -0.75 4.56 4.15 1l2qA1 TYR 444 HB2 -0.04 0.02 0.08 -0.04 3.06 3.08 1l2qA1 TYR 444 HB3 -0.06 0.18 0.13 -0.04 2.98 3.19 1l2qA1 TYR 444 HD2 -0.14 -0.02 -0.15 -0.04 7.15 6.80 1l2qA1 TYR 444 HE2 -0.16 0.07 -0.02 -0.04 6.85 6.70 1l2qA1 ASP 445 H 0.13 0.52 -0.17 -0.55 8.40 8.34 1l2qA1 ASP 445 HA 0.04 0.02 0.39 -0.75 4.63 4.32 1l2qA1 ASP 445 HB2 0.03 0.12 0.16 -0.04 2.71 2.98 1l2qA1 ASP 445 HB3 0.01 -0.04 0.01 -0.04 2.70 2.65 1l2qA1 GLY 446 H 0.02 0.48 -0.24 -0.55 8.43 8.15 1l2qA1 GLY 446 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 1l2qA1 GLY 446 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 1l2qA1 ALA 447 H -0.04 0.49 -0.13 -0.55 8.40 8.17 1l2qA1 ALA 447 HA -0.02 0.01 0.45 -0.75 4.34 4.02 1l2qA1 ALA 447 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 1l2qA1 ARG 448 H -0.16 0.59 -0.09 -0.55 8.46 8.25 1l2qA1 ARG 448 HA -0.08 0.01 0.38 -0.75 4.34 3.89 1l2qA1 ARG 448 HB2 -0.39 0.00 0.07 -0.04 1.90 1.54 1l2qA1 ARG 448 HB3 -0.14 0.10 0.15 -0.04 1.80 1.87 1l2qA1 ARG 448 HG2 -0.75 -0.03 -0.01 -0.04 1.67 0.84 1l2qA1 ARG 448 HG3 -0.59 -0.01 -0.04 -0.04 1.67 0.99 1l2qA1 ARG 448 HD2 -0.03 0.01 -0.57 -0.04 3.22 2.59 1l2qA1 ARG 448 HD3 -0.10 -0.02 -0.10 -0.04 3.22 2.96 1l2qA1 LYS 449 H -0.02 0.60 -0.18 -0.55 8.42 8.26 1l2qA1 LYS 449 HA 0.04 0.02 0.41 -0.75 4.32 4.04 1l2qA1 LYS 449 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1l2qA1 LYS 449 HB3 0.00 0.13 0.16 -0.04 1.79 2.04 1l2qA1 LYS 449 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1l2qA1 LYS 449 HG3 0.01 -0.01 -0.23 -0.04 1.46 1.20 1l2qA1 LYS 449 HD2 0.03 -0.02 0.11 -0.04 1.69 1.77 1l2qA1 LYS 449 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1l2qA1 LYS 449 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1l2qA1 LYS 449 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1l2qA1 LYS 450 H 0.01 0.43 -0.18 -0.55 8.42 8.12 1l2qA1 LYS 450 HA 0.02 0.03 0.45 -0.75 4.32 4.06 1l2qA1 LYS 450 HB2 0.02 0.12 0.16 -0.04 1.87 2.12 1l2qA1 LYS 450 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1l2qA1 LYS 450 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1l2qA1 LYS 450 HG3 0.01 0.22 0.11 -0.04 1.46 1.75 1l2qA1 LYS 450 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1l2qA1 LYS 450 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1l2qA1 LYS 450 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1l2qA1 LYS 450 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1l2qA1 LEU 451 H 0.07 0.45 -0.22 -0.55 8.37 8.12 1l2qA1 LEU 451 HA 0.04 0.02 0.43 -0.75 4.35 4.09 1l2qA1 LEU 451 HB2 0.30 0.15 0.12 -0.04 1.64 2.17 1l2qA1 LEU 451 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.64 1l2qA1 LEU 451 HG 0.07 0.13 0.01 -0.04 1.64 1.80 1l2qA1 LEU 451 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.92 1l2qA1 LEU 451 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1l2qA1 GLU 452 H 0.13 0.45 -0.19 -0.55 8.60 8.45 1l2qA1 GLU 452 HA 0.05 0.30 0.52 -0.75 4.29 4.41 1l2qA1 GLU 452 HB2 0.08 0.08 0.16 -0.04 2.09 2.38 1l2qA1 GLU 452 HB3 0.08 -0.04 0.05 -0.04 1.99 2.04 1l2qA1 GLU 452 HG2 0.33 0.01 0.02 -0.04 2.34 2.66 1l2qA1 GLU 452 HG3 0.29 0.32 0.07 -0.04 2.34 2.98 1l2qA1 ASP 453 H 0.04 0.45 -0.17 -0.55 8.40 8.17 1l2qA1 ASP 453 HA 0.01 0.02 0.40 -0.75 4.63 4.31 1l2qA1 ASP 453 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 1l2qA1 ASP 453 HB3 0.01 -0.06 0.06 -0.04 2.70 2.66 1l2qA1 LEU 454 H 0.01 0.26 -0.55 -0.55 8.37 7.54 1l2qA1 LEU 454 HA -0.01 0.06 0.58 -0.75 4.35 4.22 1l2qA1 LEU 454 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 1l2qA1 LEU 454 HB3 -0.03 -0.07 0.12 -0.04 1.64 1.62 1l2qA1 LEU 454 HG 0.00 0.29 0.04 -0.04 1.64 1.93 1l2qA1 LEU 454 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1l2qA1 LEU 454 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1l2qA1 GLY 455 H -0.01 0.40 -0.36 -0.55 8.43 7.91 1l2qA1 GLY 455 HA2 -0.02 -0.00 0.24 -0.51 4.01 3.71 1l2qA1 GLY 455 HA3 -0.03 0.14 0.91 -0.51 4.01 4.52 1l2qA1 LEU 456 H -0.07 0.32 0.05 -0.55 8.37 8.13 1l2qA1 LEU 456 HA -0.16 0.11 0.45 -0.75 4.35 4.00 1l2qA1 LEU 456 HB2 -0.18 0.05 -0.13 -0.04 1.64 1.35 1l2qA1 LEU 456 HB3 -0.56 -0.02 -0.22 -0.04 1.64 0.80 1l2qA1 LEU 456 HG -0.11 -0.02 -0.08 -0.04 1.64 1.39 1l2qA1 LEU 456 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1l2qA1 LEU 456 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.55 1l2qA1 VAL 457 H -0.20 0.32 0.14 -0.55 8.24 7.95 1l2qA1 VAL 457 HA -0.05 0.09 0.89 -0.75 4.13 4.30 1l2qA1 VAL 457 HB -0.07 0.09 0.18 -0.04 2.12 2.28 1l2qA1 VAL 457 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 1l2qA1 VAL 457 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.82 1l2qA1 PHE 458 H 0.14 0.14 -0.04 -0.55 8.34 8.03 1l2qA1 PHE 458 HA 0.00 0.23 0.39 -0.75 4.62 4.49 1l2qA1 PHE 458 HB2 0.01 -0.01 0.04 -0.04 3.15 3.14 1l2qA1 PHE 458 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 1l2qA1 PHE 458 HD2 0.01 0.06 -0.10 -0.04 7.28 7.20 1l2qA1 PHE 458 HE2 -0.01 0.02 -0.21 -0.04 7.38 7.14 1l2qA1 PHE 458 HZ -0.04 -0.04 -0.10 -0.04 7.32 7.09