============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 20 0.900 0.147 101.301 85.593 -99.200 -91.000 HIS 26 0.900 12.239 104.324 83.407 -99.200 -91.000 TYR 28 0.840 7.053 94.520 81.776 -99.200 -91.000 TYR 42 0.840 -6.830 99.608 86.564 -99.200 -91.000 PHE 51 1.000 5.967 100.043 77.481 -99.200 -91.000 TYR 61 0.840 -0.514 86.416 87.081 -99.200 -91.000 HIS 66 0.900 -10.378 96.374 85.402 -99.200 -91.000 PHE 86 1.000 -6.221 87.259 87.731 -99.200 -91.000 TYR 90 0.840 -8.700 81.287 84.793 -99.200 -91.000 TYR 131 0.840 -10.431 87.736 64.019 -99.200 -91.000 TRP 137 1.040 -8.214 78.983 73.178 -99.200 -91.000 TRP6 137 1.020 -6.682 80.736 73.545 -99.200 -91.000 PHE 141 1.000 -4.717 75.696 77.305 -99.200 -91.000 HIS 171 0.900 -8.354 76.441 64.311 -99.200 -91.000 TRP 173 1.040 -3.085 83.772 68.007 -99.200 -91.000 TRP6 173 1.020 -3.661 83.560 70.284 -99.200 -91.000 HIS 205 0.900 16.317 67.269 72.196 -99.200 -91.000 HIS 217 0.900 21.044 68.965 72.670 -99.200 -91.000 HIS 225 0.900 12.266 70.415 82.031 -99.200 -91.000 PHE 226 1.000 16.617 74.216 84.682 -99.200 -91.000 HIS 228 0.900 25.316 74.017 79.696 -99.200 -91.000 HIS 235 0.900 18.015 67.086 85.759 -99.200 -91.000 TYR 242 0.840 28.143 62.911 93.990 -99.200 -91.000 HIS 246 0.900 34.861 73.219 90.675 -99.200 -91.000 TYR 252 0.840 26.401 78.693 91.083 -99.200 -91.000 PHE 254 1.000 18.184 84.779 86.927 -99.200 -91.000 TYR 264 0.840 24.293 93.915 92.788 -99.200 -91.000 TYR 266 0.840 17.957 86.627 91.794 -99.200 -91.000 TYR 306 0.840 13.039 85.801 110.061 -99.200 -91.000 HIS 312 0.900 7.578 87.214 113.987 -99.200 -91.000 PHE 327 1.000 10.656 95.287 112.999 -99.200 -91.000 PHE 334 1.000 18.108 88.349 107.203 -99.200 -91.000 PHE 339 1.000 7.347 102.642 109.111 -99.200 -91.000 PHE 344 1.000 3.173 106.779 111.574 -99.200 -91.000 PHE 363 1.000 11.813 101.050 112.546 -99.200 -91.000 TYR 372 0.840 7.619 96.277 100.405 -99.200 -91.000 TYR 374 0.840 3.474 101.670 100.500 -99.200 -91.000 TRP 378 1.040 7.838 110.239 108.646 -99.200 -91.000 TRP6 378 1.020 8.636 108.100 109.224 -99.200 -91.000 PHE 388 1.000 13.006 104.111 108.304 -99.200 -91.000 HIS 400 0.900 3.301 98.506 97.790 -99.200 -91.000 TYR 404 0.840 6.240 101.272 92.099 -99.200 -91.000 HIS 414 0.900 8.382 121.309 105.164 -99.200 -91.000 HIS 432 0.900 2.629 108.812 94.250 -99.200 -91.000 HIS 436 0.900 3.542 120.824 102.739 -99.200 -91.000 PHE 439 1.000 16.701 120.320 100.634 -99.200 -91.000 HIS 441 0.900 14.125 115.761 90.574 -99.200 -91.000 TRP 445 1.040 16.937 110.085 93.243 -99.200 -91.000 TRP6 445 1.020 16.189 108.885 95.137 -99.200 -91.000 PHE 449 1.000 17.660 104.260 90.426 -99.200 -91.000 HIS 453 0.900 15.012 96.212 82.485 -99.200 -91.000 HIS 458 0.900 10.373 113.217 89.145 -99.200 -91.000 HIS 480 0.900 31.318 115.983 92.533 -99.200 -91.000 HIS 482 0.900 25.149 114.818 93.255 -99.200 -91.000 TRP 484 1.040 20.777 111.488 100.834 -99.200 -91.000 TRP6 484 1.020 19.245 110.056 99.737 -99.200 -91.000 HIS 496 0.900 35.559 122.038 102.140 -99.200 -91.000 PHE 497 1.000 39.674 119.100 107.192 -99.200 -91.000 TRP 510 1.040 45.544 126.111 113.185 -99.200 -91.000 TRP6 510 1.020 47.657 125.223 113.743 -99.200 -91.000 TYR 517 0.840 43.220 113.629 117.273 -99.200 -91.000 HIS 527 0.900 42.024 113.439 128.641 -99.200 -91.000 PHE 540 1.000 51.332 113.767 119.867 -99.200 -91.000 HIS 552 0.900 42.455 121.060 135.205 -99.200 -91.000 TYR 553 0.840 46.796 119.443 140.296 -99.200 -91.000 TYR 573 0.840 50.622 95.122 149.280 -99.200 -91.000 TRP 577 1.040 48.146 106.204 149.592 -99.200 -91.000 TRP6 577 1.020 45.965 107.064 149.959 -99.200 -91.000 TYR 579 0.840 53.776 115.686 147.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8yC1 THR 1 HA 0.01 -0.06 0.17 -0.75 4.39 3.75 1n8yC1 THR 1 HB 0.07 -0.25 0.23 -0.04 4.32 4.33 1n8yC1 THR 1 HG23 0.00 0.00 0.10 -0.04 1.22 1.28 1n8yC1 GLN 2 H 0.11 -0.12 0.20 -0.55 8.47 8.11 1n8yC1 GLN 2 HA 0.08 0.33 0.73 -0.75 4.36 4.75 1n8yC1 GLN 2 HB2 0.05 -0.03 0.13 -0.04 2.15 2.25 1n8yC1 GLN 2 HB3 0.05 0.09 -0.09 -0.04 2.02 2.03 1n8yC1 GLN 2 HG2 0.06 -0.01 0.02 -0.04 2.40 2.43 1n8yC1 GLN 2 HG3 0.08 0.01 -0.09 -0.04 2.39 2.35 1n8yC1 GLN 2 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.93 1n8yC1 GLN 2 HE22 0.04 -0.04 -0.10 -0.04 7.69 7.55 1n8yC1 VAL 3 H 0.12 0.01 0.26 -0.55 8.24 8.08 1n8yC1 VAL 3 HA 0.06 0.20 1.09 -0.75 4.13 4.73 1n8yC1 VAL 3 HB 0.18 -0.01 0.16 -0.04 2.12 2.41 1n8yC1 VAL 3 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 1n8yC1 VAL 3 HG23 0.09 -0.02 -0.01 -0.04 0.95 0.98 1n8yC1 CYS 4 H 0.03 0.67 0.42 -0.55 8.50 9.07 1n8yC1 CYS 4 HA -0.03 0.16 0.82 -0.75 4.58 4.78 1n8yC1 CYS 4 HB2 -0.55 0.08 0.18 -0.04 2.97 2.63 1n8yC1 CYS 4 HB3 -0.31 0.02 -0.26 -0.04 2.97 2.39 1n8yC1 THR 5 H -0.16 0.32 0.22 -0.55 8.28 8.10 1n8yC1 THR 5 HA 0.01 0.12 0.97 -0.75 4.39 4.74 1n8yC1 THR 5 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 1n8yC1 THR 5 HG23 -0.01 0.07 -0.03 -0.04 1.22 1.21 1n8yC1 GLY 6 H -0.00 0.21 -0.06 -0.55 8.43 8.03 1n8yC1 GLY 6 HA2 0.10 0.10 0.35 -0.51 4.01 4.05 1n8yC1 GLY 6 HA3 0.02 -0.08 0.17 -0.51 4.01 3.62 1n8yC1 THR 7 H -0.00 0.52 0.34 -0.55 8.28 8.58 1n8yC1 THR 7 HA -0.05 0.40 0.88 -0.75 4.39 4.87 1n8yC1 THR 7 HB -0.02 0.06 0.12 -0.04 4.32 4.45 1n8yC1 THR 7 HG23 -0.06 0.03 -0.19 -0.04 1.22 0.97 1n8yC1 ASP 8 H -0.02 0.63 -0.14 -0.55 8.40 8.32 1n8yC1 ASP 8 HA 0.06 0.06 0.67 -0.75 4.63 4.67 1n8yC1 ASP 8 HB2 0.01 0.09 -0.25 -0.04 2.71 2.52 1n8yC1 ASP 8 HB3 -0.01 -0.04 -0.08 -0.04 2.70 2.53 1n8yC1 MET 9 H 0.09 0.10 0.02 -0.55 8.47 8.14 1n8yC1 MET 9 HA 0.02 0.17 0.88 -0.75 4.52 4.83 1n8yC1 MET 9 HB2 0.07 0.07 -0.01 -0.04 2.15 2.24 1n8yC1 MET 9 HB3 0.05 0.02 -0.02 -0.04 2.03 2.04 1n8yC1 MET 9 HG2 0.10 -0.13 -0.01 -0.04 2.63 2.55 1n8yC1 MET 9 HG3 0.15 0.19 -0.24 -0.04 2.56 2.61 1n8yC1 MET 9 HE3 0.15 0.00 -0.04 -0.04 2.10 2.17 1n8yC1 LYS 10 H 0.19 -0.06 0.00 -0.55 8.42 7.99 1n8yC1 LYS 10 HA 0.32 0.03 0.24 -0.75 4.32 4.15 1n8yC1 LYS 10 HB2 0.15 0.15 -0.34 -0.04 1.87 1.78 1n8yC1 LYS 10 HB3 0.26 -0.10 0.14 -0.04 1.79 2.05 1n8yC1 LYS 10 HG2 0.31 -0.02 -0.03 -0.04 1.46 1.68 1n8yC1 LYS 10 HG3 0.24 -0.04 -0.15 -0.04 1.46 1.48 1n8yC1 LYS 10 HD2 0.08 0.05 -0.16 -0.04 1.69 1.63 1n8yC1 LYS 10 HD3 0.06 -0.00 -0.06 -0.04 1.68 1.64 1n8yC1 LYS 10 HE2 0.07 0.06 -0.07 -0.04 2.99 3.01 1n8yC1 LYS 10 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1n8yC1 LEU 11 H 0.21 0.08 0.11 -0.55 8.37 8.22 1n8yC1 LEU 11 HA 0.21 0.22 0.72 -0.75 4.35 4.74 1n8yC1 LEU 11 HB2 0.16 -0.01 -0.02 -0.04 1.64 1.74 1n8yC1 LEU 11 HB3 0.17 0.02 0.09 -0.04 1.64 1.88 1n8yC1 LEU 11 HG 0.36 -0.09 -0.09 -0.04 1.64 1.79 1n8yC1 LEU 11 HD13 0.26 0.00 -0.06 -0.04 0.93 1.10 1n8yC1 LEU 11 HD23 0.15 0.02 -0.17 -0.04 0.89 0.85 1n8yC1 ARG 12 H 0.11 0.51 -0.14 -0.55 8.46 8.39 1n8yC1 ARG 12 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1n8yC1 ARG 12 HB2 0.03 0.10 0.09 -0.04 1.90 2.08 1n8yC1 ARG 12 HB3 -0.00 0.04 0.00 -0.04 1.80 1.80 1n8yC1 ARG 12 HG2 0.03 -0.03 0.01 -0.04 1.67 1.63 1n8yC1 ARG 12 HG3 0.05 -0.08 0.02 -0.04 1.67 1.63 1n8yC1 ARG 12 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1n8yC1 ARG 12 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1n8yC1 LEU 13 H -0.12 0.02 0.12 -0.55 8.37 7.85 1n8yC1 LEU 13 HA -0.84 0.09 0.38 -0.75 4.35 3.23 1n8yC1 LEU 13 HB2 -0.15 -0.08 0.05 -0.04 1.64 1.41 1n8yC1 LEU 13 HB3 -0.28 0.14 -0.02 -0.04 1.64 1.44 1n8yC1 LEU 13 HG -0.15 -0.04 0.08 -0.04 1.64 1.49 1n8yC1 LEU 13 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 1n8yC1 LEU 13 HD23 -0.45 0.01 0.03 -0.04 0.89 0.44 1n8yC1 PRO 14 HA -0.06 0.06 0.56 -0.51 4.44 4.49 1n8yC1 PRO 14 HB2 -0.14 -0.14 -0.33 -0.04 2.28 1.62 1n8yC1 PRO 14 HB3 -0.30 0.07 0.03 -0.04 2.02 1.78 1n8yC1 PRO 14 HG2 -0.35 -0.02 0.04 -0.04 2.03 1.65 1n8yC1 PRO 14 HG3 -0.73 0.13 0.03 -0.04 2.03 1.41 1n8yC1 PRO 14 HD2 -1.01 0.05 0.18 -0.04 3.68 2.86 1n8yC1 PRO 14 HD3 -0.46 0.23 0.02 -0.04 3.65 3.40 1n8yC1 ALA 15 H 0.01 0.14 0.07 -0.55 8.40 8.07 1n8yC1 ALA 15 HA 0.02 0.13 0.41 -0.75 4.34 4.15 1n8yC1 ALA 15 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 1n8yC1 SER 16 H -0.03 0.07 -0.35 -0.55 8.46 7.60 1n8yC1 SER 16 HA 0.05 0.25 0.82 -0.75 4.49 4.86 1n8yC1 SER 16 HB2 -0.46 0.07 -0.23 -0.04 3.95 3.29 1n8yC1 SER 16 HB3 -0.15 -0.00 0.03 -0.04 3.93 3.77 1n8yC1 PRO 17 HA 0.04 0.11 0.62 -0.51 4.44 4.69 1n8yC1 PRO 17 HB2 0.02 0.05 0.03 -0.04 2.28 2.33 1n8yC1 PRO 17 HB3 -0.03 0.12 0.12 -0.04 2.02 2.19 1n8yC1 PRO 17 HG2 0.01 -0.08 0.13 -0.04 2.03 2.04 1n8yC1 PRO 17 HG3 -0.01 0.12 0.07 -0.04 2.03 2.16 1n8yC1 PRO 17 HD2 0.02 0.20 0.16 -0.04 3.68 4.02 1n8yC1 PRO 17 HD3 -0.04 0.34 -0.14 -0.04 3.65 3.77 1n8yC1 GLU 18 H 0.03 0.18 -0.10 -0.55 8.60 8.17 1n8yC1 GLU 18 HA 0.02 0.09 0.30 -0.75 4.29 3.95 1n8yC1 GLU 18 HB2 0.02 -0.02 -0.05 -0.04 2.09 2.01 1n8yC1 GLU 18 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1n8yC1 GLU 18 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1n8yC1 GLU 18 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1n8yC1 THR 19 H 0.04 0.09 -1.14 -0.55 8.28 6.72 1n8yC1 THR 19 HA -0.01 0.15 0.79 -0.75 4.39 4.58 1n8yC1 THR 19 HB -0.05 -0.09 -0.20 -0.04 4.32 3.94 1n8yC1 THR 19 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 1n8yC1 HIS 20 H 0.14 0.26 0.17 -0.55 8.41 8.44 1n8yC1 HIS 20 HA 0.04 0.01 0.33 -0.75 4.63 4.26 1n8yC1 HIS 20 HB2 0.03 0.02 0.19 -0.04 3.26 3.46 1n8yC1 HIS 20 HB3 0.06 0.02 0.19 -0.04 3.20 3.44 1n8yC1 HIS 20 HD2 0.12 0.02 -0.07 -0.04 6.97 6.99 1n8yC1 HIS 20 HE1 0.12 0.00 -0.02 -0.04 7.75 7.80 1n8yC1 LEU 21 H 0.10 0.17 -0.15 -0.55 8.37 7.94 1n8yC1 LEU 21 HA 0.00 0.07 0.38 -0.75 4.35 4.04 1n8yC1 LEU 21 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 1n8yC1 LEU 21 HB3 0.07 0.05 -0.09 -0.04 1.64 1.63 1n8yC1 LEU 21 HG 0.13 0.02 0.08 -0.04 1.64 1.82 1n8yC1 LEU 21 HD13 0.09 -0.01 0.04 -0.04 0.93 1.01 1n8yC1 LEU 21 HD23 0.19 0.01 0.02 -0.04 0.89 1.07 1n8yC1 ASP 22 H -0.01 0.15 -0.09 -0.55 8.40 7.90 1n8yC1 ASP 22 HA -0.09 0.03 0.48 -0.75 4.63 4.30 1n8yC1 ASP 22 HB2 -0.02 0.05 0.20 -0.04 2.71 2.91 1n8yC1 ASP 22 HB3 0.01 0.04 -0.07 -0.04 2.70 2.64 1n8yC1 MET 23 H -0.05 0.40 -0.26 -0.55 8.47 8.01 1n8yC1 MET 23 HA -0.07 0.06 0.42 -0.75 4.52 4.18 1n8yC1 MET 23 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 1n8yC1 MET 23 HB3 -0.12 0.22 0.19 -0.04 2.03 2.28 1n8yC1 MET 23 HG2 -0.18 0.03 -0.02 -0.04 2.63 2.41 1n8yC1 MET 23 HG3 0.04 -0.09 -0.06 -0.04 2.56 2.41 1n8yC1 MET 23 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1n8yC1 LEU 24 H -0.22 0.47 0.08 -0.55 8.37 8.16 1n8yC1 LEU 24 HA -0.14 0.03 0.43 -0.75 4.35 3.92 1n8yC1 LEU 24 HB2 -0.04 0.06 0.19 -0.04 1.64 1.82 1n8yC1 LEU 24 HB3 0.25 -0.04 0.03 -0.04 1.64 1.84 1n8yC1 LEU 24 HG -0.40 0.11 0.09 -0.04 1.64 1.40 1n8yC1 LEU 24 HD13 0.05 -0.03 0.00 -0.04 0.93 0.91 1n8yC1 LEU 24 HD23 0.10 0.01 0.06 -0.04 0.89 1.02 1n8yC1 ARG 25 H -0.51 0.69 -0.18 -0.55 8.46 7.91 1n8yC1 ARG 25 HA -1.78 -0.06 0.39 -0.75 4.34 2.14 1n8yC1 ARG 25 HB2 -0.54 -0.02 0.12 -0.04 1.90 1.42 1n8yC1 ARG 25 HB3 -0.41 0.14 0.18 -0.04 1.80 1.67 1n8yC1 ARG 25 HG2 -0.35 0.07 -0.11 -0.04 1.67 1.24 1n8yC1 ARG 25 HG3 -0.25 -0.12 0.03 -0.04 1.67 1.29 1n8yC1 ARG 25 HD2 -0.03 -0.07 -0.01 -0.04 3.22 3.06 1n8yC1 ARG 25 HD3 -0.13 -0.04 0.01 -0.04 3.22 3.02 1n8yC1 HIS 26 H -0.22 0.67 0.03 -0.55 8.41 8.35 1n8yC1 HIS 26 HA -0.14 0.01 0.50 -0.75 4.63 4.25 1n8yC1 HIS 26 HB2 -0.19 -0.03 0.17 -0.04 3.26 3.17 1n8yC1 HIS 26 HB3 -0.17 0.25 -0.00 -0.04 3.20 3.23 1n8yC1 HIS 26 HD2 -0.12 0.17 -0.06 -0.04 6.97 6.91 1n8yC1 HIS 26 HE1 -0.07 -0.09 -0.02 -0.04 7.75 7.52 1n8yC1 LEU 27 H -0.29 0.50 -0.12 -0.55 8.37 7.91 1n8yC1 LEU 27 HA -0.34 0.08 0.57 -0.75 4.35 3.91 1n8yC1 LEU 27 HB2 -0.84 -0.02 0.12 -0.04 1.64 0.86 1n8yC1 LEU 27 HB3 -1.06 -0.01 0.02 -0.04 1.64 0.55 1n8yC1 LEU 27 HG -0.34 0.06 0.01 -0.04 1.64 1.33 1n8yC1 LEU 27 HD13 -0.36 -0.02 -0.05 -0.04 0.93 0.47 1n8yC1 LEU 27 HD23 -0.29 0.03 0.03 -0.04 0.89 0.61 1n8yC1 TYR 28 H -0.25 0.43 -0.12 -0.55 8.29 7.80 1n8yC1 TYR 28 HA -0.06 0.16 0.72 -0.75 4.56 4.62 1n8yC1 TYR 28 HB2 0.15 0.04 -0.02 -0.04 3.06 3.18 1n8yC1 TYR 28 HB3 0.12 -0.03 0.04 -0.04 2.98 3.07 1n8yC1 TYR 28 HD2 0.00 0.03 -0.09 -0.04 7.15 7.05 1n8yC1 TYR 28 HE2 -0.05 -0.05 -0.13 -0.04 6.85 6.58 1n8yC1 GLN 29 H -0.02 0.50 0.03 -0.55 8.47 8.44 1n8yC1 GLN 29 HA 0.17 -0.03 0.45 -0.75 4.36 4.19 1n8yC1 GLN 29 HB2 -0.07 0.06 0.19 -0.04 2.15 2.28 1n8yC1 GLN 29 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1n8yC1 GLN 29 HG2 0.01 0.04 -0.10 -0.04 2.40 2.30 1n8yC1 GLN 29 HG3 0.07 -0.10 0.06 -0.04 2.39 2.38 1n8yC1 GLN 29 HE21 -0.07 -0.07 -0.02 -0.04 6.97 6.77 1n8yC1 GLN 29 HE22 -0.06 0.08 -0.02 -0.04 7.69 7.65 1n8yC1 GLY 30 H 0.10 0.03 0.20 -0.55 8.43 8.22 1n8yC1 GLY 30 HA2 0.06 -0.09 0.34 -0.51 4.01 3.80 1n8yC1 GLY 30 HA3 0.07 0.17 0.55 -0.51 4.01 4.28 1n8yC1 CYS 31 H 0.16 0.58 -0.50 -0.55 8.50 8.19 1n8yC1 CYS 31 HA 0.13 0.02 0.13 -0.75 4.58 4.11 1n8yC1 CYS 31 HB2 0.05 0.12 -0.20 -0.04 2.97 2.90 1n8yC1 CYS 31 HB3 0.18 0.10 0.02 -0.04 2.97 3.22 1n8yC1 GLN 32 H 0.07 0.68 0.36 -0.55 8.47 9.03 1n8yC1 GLN 32 HA 0.02 0.28 0.89 -0.75 4.36 4.80 1n8yC1 GLN 32 HB2 0.03 -0.03 0.16 -0.04 2.15 2.27 1n8yC1 GLN 32 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 1n8yC1 GLN 32 HG2 0.02 0.10 -0.05 -0.04 2.40 2.43 1n8yC1 GLN 32 HG3 0.04 0.13 0.05 -0.04 2.39 2.57 1n8yC1 GLN 32 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 1n8yC1 GLN 32 HE22 0.01 0.08 0.04 -0.04 7.69 7.78 1n8yC1 VAL 33 H 0.04 0.60 0.40 -0.55 8.24 8.73 1n8yC1 VAL 33 HA -0.01 0.23 1.06 -0.75 4.13 4.66 1n8yC1 VAL 33 HB 0.01 -0.06 0.21 -0.04 2.12 2.24 1n8yC1 VAL 33 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 1n8yC1 VAL 33 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 1n8yC1 VAL 34 H -0.01 0.67 0.25 -0.55 8.24 8.60 1n8yC1 VAL 34 HA 0.04 0.18 0.66 -0.75 4.13 4.25 1n8yC1 VAL 34 HB -0.02 -0.05 0.25 -0.04 2.12 2.26 1n8yC1 VAL 34 HG13 0.07 -0.02 -0.48 -0.04 0.97 0.50 1n8yC1 VAL 34 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 1n8yC1 GLN 35 H 0.00 0.87 0.29 -0.55 8.47 9.08 1n8yC1 GLN 35 HA -0.04 -0.01 0.78 -0.75 4.36 4.34 1n8yC1 GLN 35 HB2 -0.00 0.25 0.24 -0.04 2.15 2.59 1n8yC1 GLN 35 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 1n8yC1 GLN 35 HG2 -0.13 -0.05 0.05 -0.04 2.40 2.24 1n8yC1 GLN 35 HG3 -0.15 -0.01 -0.06 -0.04 2.39 2.14 1n8yC1 GLN 35 HE21 -0.84 -0.00 -0.05 -0.04 6.97 6.04 1n8yC1 GLN 35 HE22 -0.13 -0.00 -0.00 -0.04 7.69 7.52 1n8yC1 GLY 36 H -0.03 0.13 0.27 -0.55 8.43 8.25 1n8yC1 GLY 36 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 1n8yC1 GLY 36 HA3 -0.03 0.15 0.57 -0.51 4.01 4.19 1n8yC1 ASN 37 H -0.13 0.30 0.19 -0.55 8.53 8.34 1n8yC1 ASN 37 HA -0.31 0.25 0.86 -0.75 4.76 4.81 1n8yC1 ASN 37 HB2 -0.37 0.20 0.15 -0.04 2.88 2.83 1n8yC1 ASN 37 HB3 -1.26 0.05 -0.01 -0.04 2.79 1.52 1n8yC1 ASN 37 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.92 1n8yC1 ASN 37 HD22 -0.14 0.20 0.13 -0.04 7.74 7.89 1n8yC1 LEU 38 H -0.14 0.61 0.33 -0.55 8.37 8.62 1n8yC1 LEU 38 HA -0.03 0.11 0.63 -0.75 4.35 4.30 1n8yC1 LEU 38 HB2 -0.14 0.03 0.05 -0.04 1.64 1.54 1n8yC1 LEU 38 HB3 -0.09 -0.01 0.26 -0.04 1.64 1.76 1n8yC1 LEU 38 HG -0.16 -0.05 -0.16 -0.04 1.64 1.22 1n8yC1 LEU 38 HD13 -0.65 0.01 -0.10 -0.04 0.93 0.15 1n8yC1 LEU 38 HD23 -0.21 0.02 -0.07 -0.04 0.89 0.58 1n8yC1 GLU 39 H 0.07 0.28 0.10 -0.55 8.60 8.50 1n8yC1 GLU 39 HA 0.05 0.26 0.98 -0.75 4.29 4.83 1n8yC1 GLU 39 HB2 0.11 -0.01 0.09 -0.04 2.09 2.24 1n8yC1 GLU 39 HB3 0.13 0.07 -0.05 -0.04 1.99 2.09 1n8yC1 GLU 39 HG2 0.17 0.02 -0.25 -0.04 2.34 2.24 1n8yC1 GLU 39 HG3 -0.02 0.04 -0.52 -0.04 2.34 1.80 1n8yC1 LEU 40 H 0.03 0.87 0.34 -0.55 8.37 9.06 1n8yC1 LEU 40 HA 0.11 0.14 0.89 -0.75 4.35 4.74 1n8yC1 LEU 40 HB2 -0.01 -0.01 0.22 -0.04 1.64 1.80 1n8yC1 LEU 40 HB3 0.03 -0.04 0.02 -0.04 1.64 1.62 1n8yC1 LEU 40 HG -0.05 -0.07 -0.39 -0.04 1.64 1.09 1n8yC1 LEU 40 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.70 1n8yC1 LEU 40 HD23 0.04 0.03 -0.06 -0.04 0.89 0.85 1n8yC1 THR 41 H 0.27 0.31 0.10 -0.55 8.28 8.41 1n8yC1 THR 41 HA 0.02 0.35 0.95 -0.75 4.39 4.96 1n8yC1 THR 41 HB 0.04 0.05 -0.05 -0.04 4.32 4.32 1n8yC1 THR 41 HG23 0.10 -0.02 -0.40 -0.04 1.22 0.87 1n8yC1 TYR 42 H -0.23 0.36 -0.03 -0.55 8.29 7.83 1n8yC1 TYR 42 HA 0.06 0.30 0.30 -0.75 4.56 4.47 1n8yC1 TYR 42 HB2 -0.19 0.08 -0.06 -0.04 3.06 2.85 1n8yC1 TYR 42 HB3 -0.05 -0.06 0.20 -0.04 2.98 3.02 1n8yC1 TYR 42 HD2 -0.04 -0.02 -0.16 -0.04 7.15 6.90 1n8yC1 TYR 42 HE2 -0.12 0.04 -0.19 -0.04 6.85 6.54 1n8yC1 VAL 43 H 0.10 0.03 -0.32 -0.55 8.24 7.50 1n8yC1 VAL 43 HA 0.18 0.17 0.67 -0.75 4.13 4.39 1n8yC1 VAL 43 HB 0.06 -0.11 -0.00 -0.04 2.12 2.02 1n8yC1 VAL 43 HG13 0.07 0.03 -0.14 -0.04 0.97 0.89 1n8yC1 VAL 43 HG23 0.15 0.01 -0.17 -0.04 0.95 0.90 1n8yC1 PRO 44 HA 0.06 0.09 0.38 -0.51 4.44 4.45 1n8yC1 PRO 44 HB2 0.05 -0.09 -0.02 -0.04 2.28 2.17 1n8yC1 PRO 44 HB3 0.06 0.09 0.09 -0.04 2.02 2.21 1n8yC1 PRO 44 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 1n8yC1 PRO 44 HG3 0.08 0.13 0.11 -0.04 2.03 2.32 1n8yC1 PRO 44 HD2 0.09 0.02 0.20 -0.04 3.68 3.95 1n8yC1 PRO 44 HD3 0.14 0.25 0.34 -0.04 3.65 4.34 1n8yC1 ALA 45 H 0.03 0.17 0.09 -0.55 8.40 8.16 1n8yC1 ALA 45 HA 0.02 0.10 0.14 -0.75 4.34 3.85 1n8yC1 ALA 45 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 1n8yC1 ASN 46 H 0.03 0.01 -0.34 -0.55 8.53 7.68 1n8yC1 ASN 46 HA 0.01 0.33 1.06 -0.75 4.76 5.40 1n8yC1 ASN 46 HB2 0.02 -0.04 -0.01 -0.04 2.88 2.81 1n8yC1 ASN 46 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1n8yC1 ASN 46 HD21 0.01 0.02 -0.08 -0.04 7.03 6.95 1n8yC1 ASN 46 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1n8yC1 ALA 47 H 0.03 0.45 -0.09 -0.55 8.40 8.25 1n8yC1 ALA 47 HA 0.04 -0.05 0.33 -0.75 4.34 3.90 1n8yC1 ALA 47 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1n8yC1 SER 48 H 0.03 0.09 0.20 -0.55 8.46 8.23 1n8yC1 SER 48 HA -0.04 0.13 0.81 -0.75 4.49 4.63 1n8yC1 SER 48 HB2 -0.00 0.08 0.16 -0.04 3.95 4.14 1n8yC1 SER 48 HB3 0.03 0.00 0.20 -0.04 3.93 4.13 1n8yC1 LEU 49 H -0.16 0.22 0.08 -0.55 8.37 7.97 1n8yC1 LEU 49 HA -0.80 0.20 0.74 -0.75 4.35 3.74 1n8yC1 LEU 49 HB2 -0.19 0.07 0.07 -0.04 1.64 1.54 1n8yC1 LEU 49 HB3 -0.33 0.01 0.14 -0.04 1.64 1.42 1n8yC1 LEU 49 HG -0.09 0.04 -0.32 -0.04 1.64 1.23 1n8yC1 LEU 49 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 1n8yC1 LEU 49 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 1n8yC1 SER 50 H -0.24 0.13 -0.20 -0.55 8.46 7.61 1n8yC1 SER 50 HA -0.18 0.16 0.20 -0.75 4.49 3.92 1n8yC1 SER 50 HB2 -0.06 0.07 0.11 -0.04 3.95 4.03 1n8yC1 SER 50 HB3 -0.08 -0.04 0.09 -0.04 3.93 3.85 1n8yC1 PHE 51 H -0.39 0.09 -0.35 -0.55 8.34 7.14 1n8yC1 PHE 51 HA -0.00 0.09 0.54 -0.75 4.62 4.50 1n8yC1 PHE 51 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 1n8yC1 PHE 51 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.03 1n8yC1 PHE 51 HD2 0.03 0.01 -0.34 -0.04 7.28 6.94 1n8yC1 PHE 51 HE2 0.05 0.03 -0.09 -0.04 7.38 7.33 1n8yC1 PHE 51 HZ 0.01 -0.05 -0.07 -0.04 7.32 7.17 1n8yC1 LEU 52 H -0.28 0.27 -0.49 -0.55 8.37 7.33 1n8yC1 LEU 52 HA 0.07 0.22 0.73 -0.75 4.35 4.62 1n8yC1 LEU 52 HB2 -0.22 0.15 0.01 -0.04 1.64 1.54 1n8yC1 LEU 52 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.48 1n8yC1 LEU 52 HG -0.42 -0.06 -0.13 -0.04 1.64 0.99 1n8yC1 LEU 52 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.61 1n8yC1 LEU 52 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1n8yC1 GLN 53 H -0.02 0.24 -0.29 -0.55 8.47 7.86 1n8yC1 GLN 53 HA -0.07 0.18 0.07 -0.75 4.36 3.79 1n8yC1 GLN 53 HB2 -0.05 -0.07 0.13 -0.04 2.15 2.12 1n8yC1 GLN 53 HB3 -0.07 -0.03 0.15 -0.04 2.02 2.03 1n8yC1 GLN 53 HG2 -0.00 0.02 0.08 -0.04 2.40 2.46 1n8yC1 GLN 53 HG3 -0.01 -0.00 -0.16 -0.04 2.39 2.17 1n8yC1 GLN 53 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 1n8yC1 GLN 53 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1n8yC1 ASP 54 H 0.01 0.11 -0.45 -0.55 8.40 7.52 1n8yC1 ASP 54 HA -0.01 0.16 0.81 -0.75 4.63 4.84 1n8yC1 ASP 54 HB2 0.04 0.04 -0.18 -0.04 2.71 2.56 1n8yC1 ASP 54 HB3 0.02 0.03 -0.12 -0.04 2.70 2.59 1n8yC1 ILE 55 H -0.02 0.19 -0.16 -0.55 8.25 7.71 1n8yC1 ILE 55 HA -0.01 0.10 0.46 -0.75 4.18 3.98 1n8yC1 ILE 55 HB -0.08 0.05 0.11 -0.04 1.89 1.93 1n8yC1 ILE 55 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1n8yC1 ILE 55 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 1n8yC1 ILE 55 HG23 -0.09 -0.04 -0.22 -0.04 0.93 0.55 1n8yC1 ILE 55 HD13 -0.23 -0.03 -0.02 -0.04 0.88 0.55 1n8yC1 GLN 56 H -0.02 0.57 0.50 -0.55 8.47 8.97 1n8yC1 GLN 56 HA -0.05 0.33 0.91 -0.75 4.36 4.80 1n8yC1 GLN 56 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.16 1n8yC1 GLN 56 HB3 -0.03 -0.02 0.25 -0.04 2.02 2.18 1n8yC1 GLN 56 HG2 -0.03 0.06 -0.11 -0.04 2.40 2.28 1n8yC1 GLN 56 HG3 -0.01 0.23 0.10 -0.04 2.39 2.66 1n8yC1 GLN 56 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.86 1n8yC1 GLN 56 HE22 -0.02 0.02 0.01 -0.04 7.69 7.67 1n8yC1 GLU 57 H -0.03 0.35 0.25 -0.55 8.60 8.62 1n8yC1 GLU 57 HA -0.03 0.21 0.99 -0.75 4.29 4.70 1n8yC1 GLU 57 HB2 -0.03 0.11 -0.15 -0.04 2.09 1.98 1n8yC1 GLU 57 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.92 1n8yC1 GLU 57 HG2 -0.03 -0.10 -0.38 -0.04 2.34 1.79 1n8yC1 GLU 57 HG3 -0.03 0.09 -0.03 -0.04 2.34 2.32 1n8yC1 VAL 58 H -0.03 0.69 0.38 -0.55 8.24 8.73 1n8yC1 VAL 58 HA -0.04 0.17 0.98 -0.75 4.13 4.48 1n8yC1 VAL 58 HB -0.02 0.02 0.20 -0.04 2.12 2.28 1n8yC1 VAL 58 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.66 1n8yC1 VAL 58 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 1n8yC1 GLN 59 H -0.03 0.75 0.40 -0.55 8.47 9.04 1n8yC1 GLN 59 HA -0.03 0.09 0.81 -0.75 4.36 4.48 1n8yC1 GLN 59 HB2 -0.05 0.04 0.12 -0.04 2.15 2.21 1n8yC1 GLN 59 HB3 -0.04 -0.00 0.41 -0.04 2.02 2.35 1n8yC1 GLN 59 HG2 -0.02 -0.06 -0.19 -0.04 2.40 2.09 1n8yC1 GLN 59 HG3 -0.03 0.05 0.07 -0.04 2.39 2.43 1n8yC1 GLN 59 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 1n8yC1 GLN 59 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.53 1n8yC1 GLY 60 H -0.05 0.59 0.17 -0.55 8.43 8.59 1n8yC1 GLY 60 HA2 0.02 -0.11 0.76 -0.51 4.01 4.16 1n8yC1 GLY 60 HA3 -0.09 -0.08 0.22 -0.51 4.01 3.54 1n8yC1 TYR 61 H -0.35 -0.02 0.09 -0.55 8.29 7.46 1n8yC1 TYR 61 HA 0.05 0.35 1.19 -0.75 4.56 5.40 1n8yC1 TYR 61 HB2 0.10 0.12 0.12 -0.04 3.06 3.36 1n8yC1 TYR 61 HB3 0.10 0.17 0.18 -0.04 2.98 3.39 1n8yC1 TYR 61 HD2 0.06 0.06 -0.66 -0.04 7.15 6.58 1n8yC1 TYR 61 HE2 0.08 0.01 -0.20 -0.04 6.85 6.70 1n8yC1 MET 62 H 0.21 0.86 0.39 -0.55 8.47 9.39 1n8yC1 MET 62 HA 0.05 0.25 1.06 -0.75 4.52 5.12 1n8yC1 MET 62 HB2 -0.02 0.01 0.15 -0.04 2.15 2.25 1n8yC1 MET 62 HB3 0.03 0.03 0.08 -0.04 2.03 2.13 1n8yC1 MET 62 HG2 0.03 -0.01 0.07 -0.04 2.63 2.69 1n8yC1 MET 62 HG3 0.01 -0.05 -0.24 -0.04 2.56 2.24 1n8yC1 MET 62 HE3 -0.07 0.01 -0.07 -0.04 2.10 1.92 1n8yC1 LEU 63 H 0.08 0.71 0.33 -0.55 8.37 8.94 1n8yC1 LEU 63 HA -0.10 0.32 1.08 -0.75 4.35 4.89 1n8yC1 LEU 63 HB2 -0.04 -0.05 -0.10 -0.04 1.64 1.42 1n8yC1 LEU 63 HB3 0.13 -0.04 0.12 -0.04 1.64 1.80 1n8yC1 LEU 63 HG -0.09 -0.00 -0.33 -0.04 1.64 1.18 1n8yC1 LEU 63 HD13 -0.70 0.03 -0.15 -0.04 0.93 0.07 1n8yC1 LEU 63 HD23 -0.04 -0.02 -0.19 -0.04 0.89 0.59 1n8yC1 ILE 64 H -0.09 0.71 0.36 -0.55 8.25 8.68 1n8yC1 ILE 64 HA -0.03 0.31 0.94 -0.75 4.18 4.64 1n8yC1 ILE 64 HB -0.05 -0.03 0.26 -0.04 1.89 2.03 1n8yC1 ILE 64 HG12 -0.04 0.04 -0.07 -0.04 1.49 1.37 1n8yC1 ILE 64 HG13 -0.03 -0.04 -0.29 -0.04 1.21 0.80 1n8yC1 ILE 64 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1n8yC1 ILE 64 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1n8yC1 ALA 65 H -0.05 0.62 0.27 -0.55 8.40 8.70 1n8yC1 ALA 65 HA -0.17 0.29 1.07 -0.75 4.34 4.77 1n8yC1 ALA 65 HB3 -0.07 -0.00 -0.10 -0.04 1.41 1.20 1n8yC1 HIS 66 H -0.39 0.56 0.08 -0.55 8.41 8.13 1n8yC1 HIS 66 HA -0.18 0.35 0.40 -0.75 4.63 4.44 1n8yC1 HIS 66 HB2 -1.04 0.01 -0.18 -0.04 3.26 2.02 1n8yC1 HIS 66 HB3 -0.74 -0.00 0.22 -0.04 3.20 2.63 1n8yC1 HIS 66 HD2 -0.17 -0.04 -0.18 -0.04 6.97 6.53 1n8yC1 HIS 66 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1n8yC1 ASN 67 H -0.09 0.05 -0.41 -0.55 8.53 7.54 1n8yC1 ASN 67 HA -0.00 0.13 0.84 -0.75 4.76 4.98 1n8yC1 ASN 67 HB2 -0.02 0.03 -0.14 -0.04 2.88 2.71 1n8yC1 ASN 67 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 1n8yC1 ASN 67 HD21 -0.03 0.22 -0.07 -0.04 7.03 7.11 1n8yC1 ASN 67 HD22 -0.05 -0.02 -0.24 -0.04 7.74 7.39 1n8yC1 GLN 68 H 0.02 0.61 0.17 -0.55 8.47 8.73 1n8yC1 GLN 68 HA -0.00 0.23 0.78 -0.75 4.36 4.62 1n8yC1 GLN 68 HB2 0.02 -0.11 -0.04 -0.04 2.15 1.98 1n8yC1 GLN 68 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1n8yC1 GLN 68 HG2 0.04 0.10 0.03 -0.04 2.40 2.53 1n8yC1 GLN 68 HG3 0.03 -0.10 0.03 -0.04 2.39 2.31 1n8yC1 GLN 68 HE21 0.04 0.14 -0.11 -0.04 6.97 7.00 1n8yC1 GLN 68 HE22 0.05 0.00 -0.14 -0.04 7.69 7.56 1n8yC1 VAL 69 H 0.01 0.07 -0.18 -0.55 8.24 7.58 1n8yC1 VAL 69 HA 0.00 0.20 0.29 -0.75 4.13 3.87 1n8yC1 VAL 69 HB -0.02 0.01 -0.01 -0.04 2.12 2.06 1n8yC1 VAL 69 HG13 0.00 0.03 -0.18 -0.04 0.97 0.77 1n8yC1 VAL 69 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.64 1n8yC1 LYS 70 H -0.01 0.17 0.14 -0.55 8.42 8.17 1n8yC1 LYS 70 HA 0.00 0.29 0.42 -0.75 4.32 4.28 1n8yC1 LYS 70 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.83 1n8yC1 LYS 70 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 1n8yC1 LYS 70 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 1n8yC1 LYS 70 HG3 0.00 -0.02 0.08 -0.04 1.46 1.47 1n8yC1 LYS 70 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1n8yC1 LYS 70 HD3 0.00 0.19 0.04 -0.04 1.68 1.87 1n8yC1 LYS 70 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1n8yC1 LYS 70 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 1n8yC1 ARG 71 H -0.02 0.18 -0.10 -0.55 8.46 7.97 1n8yC1 ARG 71 HA -0.01 0.19 0.84 -0.75 4.34 4.61 1n8yC1 ARG 71 HB2 -0.01 0.02 -0.20 -0.04 1.90 1.67 1n8yC1 ARG 71 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 1n8yC1 ARG 71 HG2 -0.04 -0.02 -0.16 -0.04 1.67 1.42 1n8yC1 ARG 71 HG3 -0.05 0.00 -0.45 -0.04 1.67 1.14 1n8yC1 ARG 71 HD2 -0.03 0.02 -0.18 -0.04 3.22 2.99 1n8yC1 ARG 71 HD3 -0.01 0.07 -0.07 -0.04 3.22 3.17 1n8yC1 VAL 72 H -0.03 0.29 0.03 -0.55 8.24 7.98 1n8yC1 VAL 72 HA -0.08 0.19 0.77 -0.75 4.13 4.26 1n8yC1 VAL 72 HB -0.05 0.04 0.11 -0.04 2.12 2.18 1n8yC1 VAL 72 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.71 1n8yC1 VAL 72 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.62 1n8yC1 PRO 73 HA -0.09 0.07 0.22 -0.51 4.44 4.13 1n8yC1 PRO 73 HB2 -0.10 0.04 0.10 -0.04 2.28 2.28 1n8yC1 PRO 73 HB3 -0.08 -0.00 -0.02 -0.04 2.02 1.87 1n8yC1 PRO 73 HG2 -0.18 0.17 -0.06 -0.04 2.03 1.92 1n8yC1 PRO 73 HG3 -0.14 -0.10 -0.17 -0.04 2.03 1.58 1n8yC1 PRO 73 HD2 -0.16 0.13 0.04 -0.04 3.68 3.65 1n8yC1 PRO 73 HD3 -0.11 0.17 -0.06 -0.04 3.65 3.61 1n8yC1 LEU 74 H -0.11 0.52 0.26 -0.55 8.37 8.50 1n8yC1 LEU 74 HA -0.11 0.26 0.80 -0.75 4.35 4.54 1n8yC1 LEU 74 HB2 -0.13 0.07 0.09 -0.04 1.64 1.63 1n8yC1 LEU 74 HB3 -0.14 -0.02 0.17 -0.04 1.64 1.61 1n8yC1 LEU 74 HG -0.12 -0.08 -0.40 -0.04 1.64 1.00 1n8yC1 LEU 74 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1n8yC1 LEU 74 HD23 -0.13 0.04 -0.04 -0.04 0.89 0.72 1n8yC1 GLN 75 H -0.10 0.16 -0.23 -0.55 8.47 7.75 1n8yC1 GLN 75 HA -0.17 0.13 0.42 -0.75 4.36 3.98 1n8yC1 GLN 75 HB2 -0.09 0.04 0.07 -0.04 2.15 2.13 1n8yC1 GLN 75 HB3 -0.11 0.03 0.10 -0.04 2.02 2.00 1n8yC1 GLN 75 HG2 -0.07 0.09 -0.05 -0.04 2.40 2.33 1n8yC1 GLN 75 HG3 -0.06 -0.02 -0.04 -0.04 2.39 2.23 1n8yC1 GLN 75 HE21 -0.08 -0.07 -0.07 -0.04 6.97 6.71 1n8yC1 GLN 75 HE22 -0.09 0.10 -0.01 -0.04 7.69 7.66 1n8yC1 ARG 76 H -0.09 0.09 -0.37 -0.55 8.46 7.54 1n8yC1 ARG 76 HA -0.07 0.18 0.88 -0.75 4.34 4.58 1n8yC1 ARG 76 HB2 -0.05 0.10 -0.16 -0.04 1.90 1.75 1n8yC1 ARG 76 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.69 1n8yC1 ARG 76 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1n8yC1 ARG 76 HG3 -0.05 -0.13 -0.16 -0.04 1.67 1.28 1n8yC1 ARG 76 HD2 -0.03 0.31 0.10 -0.04 3.22 3.55 1n8yC1 ARG 76 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 1n8yC1 LEU 77 H -0.12 0.20 -0.28 -0.55 8.37 7.61 1n8yC1 LEU 77 HA -0.08 0.06 0.43 -0.75 4.35 4.01 1n8yC1 LEU 77 HB2 -0.11 0.01 -0.05 -0.04 1.64 1.45 1n8yC1 LEU 77 HB3 -0.15 0.05 0.06 -0.04 1.64 1.56 1n8yC1 LEU 77 HG -0.09 0.00 -0.61 -0.04 1.64 0.91 1n8yC1 LEU 77 HD13 -0.06 0.00 -0.37 -0.04 0.93 0.46 1n8yC1 LEU 77 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.60 1n8yC1 ARG 78 H -0.06 0.53 0.27 -0.55 8.46 8.65 1n8yC1 ARG 78 HA -0.06 0.40 0.26 -0.75 4.34 4.18 1n8yC1 ARG 78 HB2 -0.03 0.20 0.25 -0.04 1.90 2.27 1n8yC1 ARG 78 HB3 -0.03 -0.15 -0.04 -0.04 1.80 1.54 1n8yC1 ARG 78 HG2 -0.05 0.05 -0.08 -0.04 1.67 1.55 1n8yC1 ARG 78 HG3 -0.04 0.17 0.08 -0.04 1.67 1.83 1n8yC1 ARG 78 HD2 -0.02 0.07 -0.01 -0.04 3.22 3.21 1n8yC1 ARG 78 HD3 -0.02 -0.13 -0.06 -0.04 3.22 2.97 1n8yC1 ILE 79 H -0.04 0.21 0.18 -0.55 8.25 8.06 1n8yC1 ILE 79 HA 0.01 0.39 0.91 -0.75 4.18 4.73 1n8yC1 ILE 79 HB -0.01 0.05 -0.24 -0.04 1.89 1.65 1n8yC1 ILE 79 HG12 -0.01 -0.10 -0.45 -0.04 1.49 0.89 1n8yC1 ILE 79 HG13 0.01 0.14 -0.15 -0.04 1.21 1.16 1n8yC1 ILE 79 HG23 -0.03 -0.03 -0.00 -0.04 0.93 0.83 1n8yC1 ILE 79 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1n8yC1 VAL 80 H 0.04 0.65 0.35 -0.55 8.24 8.72 1n8yC1 VAL 80 HA 0.01 0.21 0.83 -0.75 4.13 4.43 1n8yC1 VAL 80 HB 0.09 0.01 0.22 -0.04 2.12 2.39 1n8yC1 VAL 80 HG13 0.08 0.01 0.05 -0.04 0.97 1.07 1n8yC1 VAL 80 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 1n8yC1 ARG 81 H 0.00 0.63 0.33 -0.55 8.46 8.86 1n8yC1 ARG 81 HA 0.01 0.02 0.83 -0.75 4.34 4.44 1n8yC1 ARG 81 HB2 -0.01 0.10 0.28 -0.04 1.90 2.22 1n8yC1 ARG 81 HB3 -0.03 -0.00 0.15 -0.04 1.80 1.88 1n8yC1 ARG 81 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.57 1n8yC1 ARG 81 HG3 -0.03 0.05 0.02 -0.04 1.67 1.68 1n8yC1 ARG 81 HD2 -0.05 -0.10 0.05 -0.04 3.22 3.08 1n8yC1 ARG 81 HD3 -0.08 0.08 0.03 -0.04 3.22 3.21 1n8yC1 GLY 82 H 0.05 0.33 0.01 -0.55 8.43 8.27 1n8yC1 GLY 82 HA2 0.10 0.13 0.20 -0.51 4.01 3.94 1n8yC1 GLY 82 HA3 0.07 0.14 0.42 -0.51 4.01 4.12 1n8yC1 THR 83 H 0.03 0.54 0.13 -0.55 8.28 8.42 1n8yC1 THR 83 HA 0.03 0.11 0.50 -0.75 4.39 4.27 1n8yC1 THR 83 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 1n8yC1 THR 83 HG23 -0.00 0.04 0.02 -0.04 1.22 1.23 1n8yC1 GLN 84 H 0.08 0.07 -0.18 -0.55 8.47 7.89 1n8yC1 GLN 84 HA 0.09 0.20 0.45 -0.75 4.36 4.35 1n8yC1 GLN 84 HB2 0.12 -0.16 -0.06 -0.04 2.15 2.02 1n8yC1 GLN 84 HB3 0.19 -0.01 -0.03 -0.04 2.02 2.14 1n8yC1 GLN 84 HG2 0.07 0.02 -0.03 -0.04 2.40 2.42 1n8yC1 GLN 84 HG3 0.06 0.19 -0.36 -0.04 2.39 2.24 1n8yC1 GLN 84 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.81 1n8yC1 GLN 84 HE22 0.03 0.07 -0.22 -0.04 7.69 7.53 1n8yC1 LEU 85 H 0.12 0.19 0.01 -0.55 8.37 8.15 1n8yC1 LEU 85 HA 0.18 0.33 0.75 -0.75 4.35 4.86 1n8yC1 LEU 85 HB2 -0.02 -0.04 -0.33 -0.04 1.64 1.22 1n8yC1 LEU 85 HB3 -0.04 -0.17 -0.42 -0.04 1.64 0.97 1n8yC1 LEU 85 HG 0.04 0.03 -0.60 -0.04 1.64 1.07 1n8yC1 LEU 85 HD13 -0.05 0.02 -0.31 -0.04 0.93 0.55 1n8yC1 LEU 85 HD23 0.07 0.04 -0.54 -0.04 0.89 0.42 1n8yC1 PHE 86 H -0.06 0.71 0.20 -0.55 8.34 8.64 1n8yC1 PHE 86 HA -0.53 0.04 0.50 -0.75 4.62 3.89 1n8yC1 PHE 86 HB2 -1.16 0.04 -0.02 -0.04 3.15 1.98 1n8yC1 PHE 86 HB3 -0.20 0.07 0.05 -0.04 3.06 2.93 1n8yC1 PHE 86 HD2 -0.16 0.01 -0.12 -0.04 7.28 6.96 1n8yC1 PHE 86 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1n8yC1 PHE 86 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 1n8yC1 GLU 87 H -0.76 0.15 0.16 -0.55 8.60 7.61 1n8yC1 GLU 87 HA -0.37 0.05 0.29 -0.75 4.29 3.51 1n8yC1 GLU 87 HB2 -0.19 0.11 -0.14 -0.04 2.09 1.83 1n8yC1 GLU 87 HB3 -0.19 0.05 0.19 -0.04 1.99 2.00 1n8yC1 GLU 87 HG2 -0.33 0.03 0.02 -0.04 2.34 2.02 1n8yC1 GLU 87 HG3 -1.15 -0.07 -0.05 -0.04 2.34 1.02 1n8yC1 ASP 88 H -0.17 0.26 -0.38 -0.55 8.40 7.56 1n8yC1 ASP 88 HA -0.08 0.03 0.15 -0.75 4.63 3.98 1n8yC1 ASP 88 HB2 -0.12 0.12 -0.25 -0.04 2.71 2.43 1n8yC1 ASP 88 HB3 -0.08 0.02 0.13 -0.04 2.70 2.73 1n8yC1 LYS 89 H -0.24 0.43 -0.82 -0.55 8.42 7.23 1n8yC1 LYS 89 HA -0.20 0.11 0.07 -0.75 4.32 3.55 1n8yC1 LYS 89 HB2 -0.48 -0.08 0.18 -0.04 1.87 1.45 1n8yC1 LYS 89 HB3 -0.29 0.14 0.03 -0.04 1.79 1.63 1n8yC1 LYS 89 HG2 -0.57 0.14 -0.13 -0.04 1.46 0.86 1n8yC1 LYS 89 HG3 -1.45 -0.08 -0.14 -0.04 1.46 -0.25 1n8yC1 LYS 89 HD2 -0.26 -0.02 -0.03 -0.04 1.69 1.34 1n8yC1 LYS 89 HD3 -0.23 0.07 -0.09 -0.04 1.68 1.39 1n8yC1 LYS 89 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.78 1n8yC1 LYS 89 HE3 -0.19 -0.02 -0.05 -0.04 2.99 2.69 1n8yC1 TYR 90 H -0.02 0.21 0.06 -0.55 8.29 8.00 1n8yC1 TYR 90 HA -0.00 0.09 1.00 -0.75 4.56 4.90 1n8yC1 TYR 90 HB2 0.10 -0.11 -0.03 -0.04 3.06 2.98 1n8yC1 TYR 90 HB3 0.03 0.16 -0.18 -0.04 2.98 2.94 1n8yC1 TYR 90 HD2 0.05 -0.02 -0.34 -0.04 7.15 6.80 1n8yC1 TYR 90 HE2 -0.02 -0.00 -0.14 -0.04 6.85 6.64 1n8yC1 ALA 91 H 0.17 0.48 0.16 -0.55 8.40 8.66 1n8yC1 ALA 91 HA 0.19 0.04 0.80 -0.75 4.34 4.62 1n8yC1 ALA 91 HB3 0.15 0.14 0.11 -0.04 1.41 1.77 1n8yC1 LEU 92 H 0.15 0.44 0.15 -0.55 8.37 8.56 1n8yC1 LEU 92 HA 0.08 0.28 0.99 -0.75 4.35 4.94 1n8yC1 LEU 92 HB2 0.11 0.06 -0.08 -0.04 1.64 1.70 1n8yC1 LEU 92 HB3 0.07 -0.01 0.09 -0.04 1.64 1.75 1n8yC1 LEU 92 HG 0.02 -0.05 -0.27 -0.04 1.64 1.30 1n8yC1 LEU 92 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1n8yC1 LEU 92 HD23 0.24 -0.00 -0.08 -0.04 0.89 1.01 1n8yC1 ALA 93 H -0.04 0.63 0.33 -0.55 8.40 8.77 1n8yC1 ALA 93 HA -0.20 0.28 1.02 -0.75 4.34 4.68 1n8yC1 ALA 93 HB3 -0.31 -0.03 -0.01 -0.04 1.41 1.02 1n8yC1 VAL 94 H -0.15 0.70 0.32 -0.55 8.24 8.56 1n8yC1 VAL 94 HA -0.10 0.33 1.00 -0.75 4.13 4.61 1n8yC1 VAL 94 HB -0.04 -0.06 0.27 -0.04 2.12 2.25 1n8yC1 VAL 94 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.85 1n8yC1 VAL 94 HG23 0.01 0.00 -0.14 -0.04 0.95 0.77 1n8yC1 LEU 95 H -0.15 0.57 0.31 -0.55 8.37 8.55 1n8yC1 LEU 95 HA -0.13 0.31 1.11 -0.75 4.35 4.89 1n8yC1 LEU 95 HB2 -0.18 -0.04 0.05 -0.04 1.64 1.42 1n8yC1 LEU 95 HB3 -0.17 0.03 -0.05 -0.04 1.64 1.41 1n8yC1 LEU 95 HG -0.17 -0.06 -0.33 -0.04 1.64 1.03 1n8yC1 LEU 95 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 1n8yC1 LEU 95 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 1n8yC1 ASP 96 H -0.14 0.59 0.28 -0.55 8.40 8.59 1n8yC1 ASP 96 HA -0.14 0.35 0.46 -0.75 4.63 4.55 1n8yC1 ASP 96 HB2 -0.72 -0.01 -0.40 -0.04 2.71 1.53 1n8yC1 ASP 96 HB3 -0.37 0.02 0.19 -0.04 2.70 2.51 1n8yC1 ASN 97 H -0.12 0.06 -0.35 -0.55 8.53 7.58 1n8yC1 ASN 97 HA -0.10 0.15 0.80 -0.75 4.76 4.86 1n8yC1 ASN 97 HB2 -0.05 -0.02 0.11 -0.04 2.88 2.88 1n8yC1 ASN 97 HB3 -0.05 -0.01 0.05 -0.04 2.79 2.74 1n8yC1 ASN 97 HD21 -0.09 0.32 -0.09 -0.04 7.03 7.13 1n8yC1 ASN 97 HD22 -0.07 -0.03 -0.20 -0.04 7.74 7.40 1n8yC1 ARG 98 H -0.05 0.46 0.19 -0.55 8.46 8.51 1n8yC1 ARG 98 HA -0.02 0.13 0.64 -0.75 4.34 4.34 1n8yC1 ARG 98 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 1n8yC1 ARG 98 HB3 -0.03 0.01 -0.31 -0.04 1.80 1.42 1n8yC1 ARG 98 HG2 -0.02 0.01 -0.24 -0.04 1.67 1.38 1n8yC1 ARG 98 HG3 -0.01 0.13 -0.28 -0.04 1.67 1.47 1n8yC1 ARG 98 HD2 -0.05 0.14 -0.08 -0.04 3.22 3.19 1n8yC1 ARG 98 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.08 1n8yC1 ASP 99 H -0.00 0.19 0.08 -0.55 8.40 8.11 1n8yC1 ASP 99 HA 0.02 0.26 0.88 -0.75 4.63 5.03 1n8yC1 ASP 99 HB2 0.02 0.08 -0.02 -0.04 2.71 2.74 1n8yC1 ASP 99 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1n8yC1 PRO 100 HA 0.02 0.10 0.56 -0.51 4.44 4.60 1n8yC1 PRO 100 HB2 0.02 0.05 0.24 -0.04 2.28 2.55 1n8yC1 PRO 100 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1n8yC1 PRO 100 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1n8yC1 PRO 100 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 1n8yC1 PRO 100 HD2 0.02 0.11 0.09 -0.04 3.68 3.86 1n8yC1 PRO 100 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 1n8yC1 GLN 101 H 0.01 0.46 -0.27 -0.55 8.47 8.12 1n8yC1 GLN 101 HA 0.01 0.00 -0.02 -0.75 4.36 3.60 1n8yC1 GLN 101 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 1n8yC1 GLN 101 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1n8yC1 GLN 101 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 1n8yC1 GLN 101 HG3 0.00 0.16 0.10 -0.04 2.39 2.60 1n8yC1 GLN 101 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 1n8yC1 GLN 101 HE22 -0.00 0.04 0.04 -0.04 7.69 7.73 1n8yC1 PRO 113 HA 0.00 -0.14 0.43 -0.51 4.44 4.21 1n8yC1 PRO 113 HB2 0.00 0.06 -0.01 -0.04 2.28 2.30 1n8yC1 PRO 113 HB3 0.00 -0.03 0.09 -0.04 2.02 2.03 1n8yC1 PRO 113 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1n8yC1 PRO 113 HG3 0.00 -0.03 0.06 -0.04 2.03 2.01 1n8yC1 PRO 113 HD2 0.00 0.01 0.08 -0.04 3.68 3.73 1n8yC1 PRO 113 HD3 0.00 -0.04 0.04 -0.04 3.65 3.62 1n8yC1 GLU 114 H 0.00 -0.00 -0.02 -0.55 8.60 8.04 1n8yC1 GLU 114 HA 0.00 0.35 0.97 -0.75 4.29 4.85 1n8yC1 GLU 114 HB2 0.01 -0.10 0.01 -0.04 2.09 1.97 1n8yC1 GLU 114 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1n8yC1 GLU 114 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1n8yC1 GLU 114 HG3 0.01 0.06 -0.27 -0.04 2.34 2.10 1n8yC1 GLY 115 H 0.00 0.37 -0.04 -0.55 8.43 8.22 1n8yC1 GLY 115 HA2 -0.01 -0.03 0.10 -0.51 4.01 3.57 1n8yC1 GLY 115 HA3 -0.01 0.16 0.81 -0.51 4.01 4.46 1n8yC1 LEU 116 H -0.02 0.07 -0.05 -0.55 8.37 7.83 1n8yC1 LEU 116 HA 0.00 0.09 0.34 -0.75 4.35 4.02 1n8yC1 LEU 116 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1n8yC1 LEU 116 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.50 1n8yC1 LEU 116 HG 0.03 -0.01 -0.39 -0.04 1.64 1.23 1n8yC1 LEU 116 HD13 0.00 0.05 -0.20 -0.04 0.93 0.74 1n8yC1 LEU 116 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1n8yC1 ARG 117 H 0.02 0.53 0.34 -0.55 8.46 8.80 1n8yC1 ARG 117 HA 0.03 0.30 0.70 -0.75 4.34 4.61 1n8yC1 ARG 117 HB2 0.04 -0.07 0.13 -0.04 1.90 1.96 1n8yC1 ARG 117 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 1n8yC1 ARG 117 HG2 0.01 0.11 -0.16 -0.04 1.67 1.59 1n8yC1 ARG 117 HG3 0.01 0.04 0.06 -0.04 1.67 1.74 1n8yC1 ARG 117 HD2 0.01 0.06 0.00 -0.04 3.22 3.25 1n8yC1 ARG 117 HD3 0.02 -0.11 0.02 -0.04 3.22 3.10 1n8yC1 GLU 118 H 0.06 0.32 0.28 -0.55 8.60 8.70 1n8yC1 GLU 118 HA 0.18 0.28 0.84 -0.75 4.29 4.83 1n8yC1 GLU 118 HB2 0.08 -0.05 0.05 -0.04 2.09 2.13 1n8yC1 GLU 118 HB3 0.12 0.06 0.18 -0.04 1.99 2.31 1n8yC1 GLU 118 HG2 0.39 0.06 0.09 -0.04 2.34 2.83 1n8yC1 GLU 118 HG3 0.18 0.11 -0.32 -0.04 2.34 2.27 1n8yC1 LEU 119 H 0.23 0.26 0.20 -0.55 8.37 8.51 1n8yC1 LEU 119 HA 0.08 0.15 0.85 -0.75 4.35 4.68 1n8yC1 LEU 119 HB2 0.48 0.04 0.12 -0.04 1.64 2.24 1n8yC1 LEU 119 HB3 0.20 0.00 0.03 -0.04 1.64 1.83 1n8yC1 LEU 119 HG 0.19 -0.02 -0.11 -0.04 1.64 1.65 1n8yC1 LEU 119 HD13 0.37 0.01 -0.05 -0.04 0.93 1.22 1n8yC1 LEU 119 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 1n8yC1 GLN 120 H 0.22 0.49 0.16 -0.55 8.47 8.80 1n8yC1 GLN 120 HA 0.06 -0.00 0.23 -0.75 4.36 3.89 1n8yC1 GLN 120 HB2 -0.03 0.14 -0.42 -0.04 2.15 1.79 1n8yC1 GLN 120 HB3 -0.06 -0.03 0.09 -0.04 2.02 1.98 1n8yC1 GLN 120 HG2 0.01 -0.04 -0.09 -0.04 2.40 2.24 1n8yC1 GLN 120 HG3 0.03 -0.02 -0.20 -0.04 2.39 2.15 1n8yC1 GLN 120 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.87 1n8yC1 GLN 120 HE22 -0.00 -0.06 -0.04 -0.04 7.69 7.54 1n8yC1 LEU 121 H -0.49 0.02 -0.46 -0.55 8.37 6.90 1n8yC1 LEU 121 HA -0.49 0.23 0.53 -0.75 4.35 3.87 1n8yC1 LEU 121 HB2 -2.23 -0.03 0.09 -0.04 1.64 -0.57 1n8yC1 LEU 121 HB3 -0.78 0.07 0.15 -0.04 1.64 1.03 1n8yC1 LEU 121 HG -0.26 -0.08 -0.13 -0.04 1.64 1.13 1n8yC1 LEU 121 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.76 1n8yC1 LEU 121 HD23 -0.20 0.02 -0.04 -0.04 0.89 0.63 1n8yC1 ARG 122 H -0.37 0.51 -0.30 -0.55 8.46 7.74 1n8yC1 ARG 122 HA -0.42 0.03 0.03 -0.75 4.34 3.23 1n8yC1 ARG 122 HB2 -0.04 0.15 0.06 -0.04 1.90 2.02 1n8yC1 ARG 122 HB3 -0.04 -0.18 -0.04 -0.04 1.80 1.50 1n8yC1 ARG 122 HG2 -0.12 -0.02 0.01 -0.04 1.67 1.49 1n8yC1 ARG 122 HG3 -0.14 0.13 -0.00 -0.04 1.67 1.61 1n8yC1 ARG 122 HD2 -0.05 0.08 -0.04 -0.04 3.22 3.17 1n8yC1 ARG 122 HD3 -0.04 -0.04 -0.18 -0.04 3.22 2.92 1n8yC1 SER 123 H -0.28 0.04 -0.39 -0.55 8.46 7.29 1n8yC1 SER 123 HA -0.09 0.13 0.79 -0.75 4.49 4.56 1n8yC1 SER 123 HB2 -0.14 -0.04 -0.38 -0.04 3.95 3.35 1n8yC1 SER 123 HB3 -0.09 -0.04 -0.31 -0.04 3.93 3.46 1n8yC1 LEU 124 H -0.38 0.38 -0.13 -0.55 8.37 7.69 1n8yC1 LEU 124 HA -0.10 0.09 0.32 -0.75 4.35 3.91 1n8yC1 LEU 124 HB2 -0.29 -0.03 0.02 -0.04 1.64 1.31 1n8yC1 LEU 124 HB3 -0.36 -0.00 0.18 -0.04 1.64 1.42 1n8yC1 LEU 124 HG 0.07 -0.03 -0.23 -0.04 1.64 1.41 1n8yC1 LEU 124 HD13 -0.00 0.02 -0.33 -0.04 0.93 0.58 1n8yC1 LEU 124 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 1n8yC1 THR 125 H -0.02 0.50 0.42 -0.55 8.28 8.63 1n8yC1 THR 125 HA 0.04 0.14 1.03 -0.75 4.39 4.85 1n8yC1 THR 125 HB 0.01 -0.04 0.23 -0.04 4.32 4.49 1n8yC1 THR 125 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1n8yC1 GLU 126 H 0.03 0.12 -0.03 -0.55 8.60 8.18 1n8yC1 GLU 126 HA 0.07 0.41 0.85 -0.75 4.29 4.86 1n8yC1 GLU 126 HB2 0.02 0.13 -0.20 -0.04 2.09 1.99 1n8yC1 GLU 126 HB3 0.01 -0.12 0.04 -0.04 1.99 1.88 1n8yC1 GLU 126 HG2 0.00 -0.14 -0.18 -0.04 2.34 1.98 1n8yC1 GLU 126 HG3 0.04 -0.15 -0.30 -0.04 2.34 1.88 1n8yC1 ILE 127 H 0.15 0.67 0.13 -0.55 8.25 8.66 1n8yC1 ILE 127 HA 0.12 0.30 0.90 -0.75 4.18 4.75 1n8yC1 ILE 127 HB 0.45 -0.02 -0.05 -0.04 1.89 2.23 1n8yC1 ILE 127 HG12 0.17 0.01 0.05 -0.04 1.49 1.68 1n8yC1 ILE 127 HG13 0.18 -0.02 -0.40 -0.04 1.21 0.93 1n8yC1 ILE 127 HG23 0.27 -0.01 -0.18 -0.04 0.93 0.97 1n8yC1 ILE 127 HD13 0.28 -0.02 -0.14 -0.04 0.88 0.96 1n8yC1 LEU 128 H 0.05 0.35 0.15 -0.55 8.37 8.38 1n8yC1 LEU 128 HA 0.04 -0.04 0.54 -0.75 4.35 4.13 1n8yC1 LEU 128 HB2 -0.00 0.20 0.25 -0.04 1.64 2.05 1n8yC1 LEU 128 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.64 1n8yC1 LEU 128 HG -0.01 0.00 0.05 -0.04 1.64 1.64 1n8yC1 LEU 128 HD13 -0.09 -0.01 0.08 -0.04 0.93 0.87 1n8yC1 LEU 128 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1n8yC1 LYS 129 H 0.06 0.22 -0.18 -0.55 8.42 7.97 1n8yC1 LYS 129 HA -0.02 0.08 0.83 -0.75 4.32 4.46 1n8yC1 LYS 129 HB2 0.01 0.20 -0.01 -0.04 1.87 2.03 1n8yC1 LYS 129 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.63 1n8yC1 LYS 129 HG2 -0.02 -0.10 0.03 -0.04 1.46 1.33 1n8yC1 LYS 129 HG3 -0.01 0.19 -0.06 -0.04 1.46 1.54 1n8yC1 LYS 129 HD2 0.00 0.07 -0.12 -0.04 1.69 1.61 1n8yC1 LYS 129 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.53 1n8yC1 LYS 129 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.96 1n8yC1 LYS 129 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1n8yC1 GLY 130 H -0.08 0.08 0.09 -0.55 8.43 7.97 1n8yC1 GLY 130 HA2 -0.09 0.05 0.31 -0.51 4.01 3.76 1n8yC1 GLY 130 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1n8yC1 GLY 131 H -0.01 0.42 0.34 -0.55 8.43 8.63 1n8yC1 GLY 131 HA2 -0.13 0.27 0.92 -0.51 4.01 4.56 1n8yC1 GLY 131 HA3 -0.01 0.24 0.42 -0.51 4.01 4.15 1n8yC1 VAL 132 H 0.14 0.78 0.36 -0.55 8.24 8.96 1n8yC1 VAL 132 HA -0.04 0.27 1.05 -0.75 4.13 4.65 1n8yC1 VAL 132 HB -0.52 -0.05 0.10 -0.04 2.12 1.61 1n8yC1 VAL 132 HG13 -0.60 -0.01 -0.19 -0.04 0.97 0.13 1n8yC1 VAL 132 HG23 -0.25 0.01 -0.19 -0.04 0.95 0.48 1n8yC1 LEU 133 H -0.30 0.76 0.40 -0.55 8.37 8.69 1n8yC1 LEU 133 HA -0.40 0.27 0.89 -0.75 4.35 4.35 1n8yC1 LEU 133 HB2 -2.01 0.03 -0.05 -0.04 1.64 -0.43 1n8yC1 LEU 133 HB3 -0.68 -0.04 0.20 -0.04 1.64 1.08 1n8yC1 LEU 133 HG -0.27 -0.02 -0.24 -0.04 1.64 1.07 1n8yC1 LEU 133 HD13 -0.24 0.04 0.01 -0.04 0.93 0.71 1n8yC1 LEU 133 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.62 1n8yC1 ILE 134 H -0.19 0.70 0.29 -0.55 8.25 8.50 1n8yC1 ILE 134 HA -0.11 0.25 0.93 -0.75 4.18 4.49 1n8yC1 ILE 134 HB -0.07 -0.06 0.18 -0.04 1.89 1.90 1n8yC1 ILE 134 HG12 -0.05 0.04 -0.02 -0.04 1.49 1.43 1n8yC1 ILE 134 HG13 -0.17 -0.09 -0.52 -0.04 1.21 0.38 1n8yC1 ILE 134 HG23 -0.00 -0.00 -0.04 -0.04 0.93 0.85 1n8yC1 ILE 134 HD13 0.11 0.01 -0.06 -0.04 0.88 0.90 1n8yC1 ARG 135 H -0.09 0.65 0.33 -0.55 8.46 8.80 1n8yC1 ARG 135 HA -0.05 0.05 0.84 -0.75 4.34 4.42 1n8yC1 ARG 135 HB2 -0.08 0.11 -0.21 -0.04 1.90 1.68 1n8yC1 ARG 135 HB3 -0.07 -0.01 0.01 -0.04 1.80 1.69 1n8yC1 ARG 135 HG2 -0.04 -0.00 -0.10 -0.04 1.67 1.48 1n8yC1 ARG 135 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 1n8yC1 ARG 135 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1n8yC1 ARG 135 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 1n8yC1 GLY 136 H -0.04 0.17 0.15 -0.55 8.43 8.16 1n8yC1 GLY 136 HA2 -0.04 0.08 0.31 -0.51 4.01 3.85 1n8yC1 GLY 136 HA3 -0.06 0.05 0.38 -0.51 4.01 3.87 1n8yC1 ASN 137 H -0.04 0.13 -0.19 -0.55 8.53 7.88 1n8yC1 ASN 137 HA -0.05 0.24 0.80 -0.75 4.76 5.00 1n8yC1 ASN 137 HB2 -0.02 0.03 0.09 -0.04 2.88 2.94 1n8yC1 ASN 137 HB3 -0.02 0.11 0.01 -0.04 2.79 2.85 1n8yC1 ASN 137 HD21 -0.07 0.48 -0.04 -0.04 7.03 7.36 1n8yC1 ASN 137 HD22 -0.04 -0.03 -0.21 -0.04 7.74 7.42 1n8yC1 PRO 138 HA -0.02 0.26 0.14 -0.51 4.44 4.31 1n8yC1 PRO 138 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 1n8yC1 PRO 138 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1n8yC1 PRO 138 HG2 -0.02 0.05 -0.00 -0.04 2.03 2.02 1n8yC1 PRO 138 HG3 -0.02 -0.02 -0.10 -0.04 2.03 1.85 1n8yC1 PRO 138 HD2 -0.02 0.23 0.04 -0.04 3.68 3.89 1n8yC1 PRO 138 HD3 -0.04 0.33 -0.11 -0.04 3.65 3.79 1n8yC1 GLN 139 H -0.01 0.18 -0.35 -0.55 8.47 7.73 1n8yC1 GLN 139 HA -0.01 0.09 0.83 -0.75 4.36 4.51 1n8yC1 GLN 139 HB2 -0.00 0.22 -0.29 -0.04 2.15 2.04 1n8yC1 GLN 139 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 1n8yC1 GLN 139 HG2 -0.01 -0.13 -0.20 -0.04 2.40 2.02 1n8yC1 GLN 139 HG3 -0.00 0.16 -0.32 -0.04 2.39 2.19 1n8yC1 GLN 139 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1n8yC1 GLN 139 HE22 -0.01 -0.05 -0.13 -0.04 7.69 7.46 1n8yC1 LEU 140 H -0.01 0.26 -0.05 -0.55 8.37 8.02 1n8yC1 LEU 140 HA 0.03 0.16 0.24 -0.75 4.35 4.03 1n8yC1 LEU 140 HB2 0.00 -0.02 0.02 -0.04 1.64 1.61 1n8yC1 LEU 140 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 1n8yC1 LEU 140 HG 0.03 -0.04 -0.25 -0.04 1.64 1.34 1n8yC1 LEU 140 HD13 0.06 -0.05 -0.14 -0.04 0.93 0.75 1n8yC1 LEU 140 HD23 0.09 0.02 -0.39 -0.04 0.89 0.57 1n8yC1 CYS 141 H 0.05 0.67 0.37 -0.55 8.50 9.04 1n8yC1 CYS 141 HA -0.13 0.10 0.78 -0.75 4.58 4.59 1n8yC1 CYS 141 HB2 -0.10 0.08 0.12 -0.04 2.97 3.02 1n8yC1 CYS 141 HB3 -0.73 -0.06 0.07 -0.04 2.97 2.21 1n8yC1 TYR 142 H -0.26 0.19 0.10 -0.55 8.29 7.76 1n8yC1 TYR 142 HA -0.05 0.04 0.24 -0.75 4.56 4.04 1n8yC1 TYR 142 HB2 0.02 0.18 -0.25 -0.04 3.06 2.97 1n8yC1 TYR 142 HB3 -0.08 0.15 -0.10 -0.04 2.98 2.91 1n8yC1 TYR 142 HD2 -0.02 0.06 -0.21 -0.04 7.15 6.94 1n8yC1 TYR 142 HE2 -0.02 0.01 -0.30 -0.04 6.85 6.50 1n8yC1 GLN 143 H 0.05 0.00 -0.40 -0.55 8.47 7.57 1n8yC1 GLN 143 HA 0.20 0.10 0.32 -0.75 4.36 4.24 1n8yC1 GLN 143 HB2 0.11 0.06 -0.16 -0.04 2.15 2.11 1n8yC1 GLN 143 HB3 0.14 0.02 -0.05 -0.04 2.02 2.09 1n8yC1 GLN 143 HG2 0.06 0.08 -0.44 -0.04 2.40 2.06 1n8yC1 GLN 143 HG3 0.02 0.00 -0.10 -0.04 2.39 2.27 1n8yC1 GLN 143 HE21 -0.00 0.22 0.06 -0.04 6.97 7.21 1n8yC1 GLN 143 HE22 0.03 -0.11 -0.09 -0.04 7.69 7.48 1n8yC1 ASP 144 H 0.02 -0.04 -0.32 -0.55 8.40 7.52 1n8yC1 ASP 144 HA 0.15 0.26 0.83 -0.75 4.63 5.12 1n8yC1 ASP 144 HB2 0.04 0.04 0.13 -0.04 2.71 2.87 1n8yC1 ASP 144 HB3 0.05 0.03 -0.08 -0.04 2.70 2.66 1n8yC1 MET 145 H -0.07 0.30 -0.44 -0.55 8.47 7.71 1n8yC1 MET 145 HA -0.02 0.24 0.84 -0.75 4.52 4.83 1n8yC1 MET 145 HB2 0.02 0.15 0.10 -0.04 2.15 2.38 1n8yC1 MET 145 HB3 -0.03 0.04 0.21 -0.04 2.03 2.21 1n8yC1 MET 145 HG2 -0.02 -0.21 -0.32 -0.04 2.63 2.04 1n8yC1 MET 145 HG3 0.09 -0.01 -0.07 -0.04 2.56 2.53 1n8yC1 MET 145 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.94 1n8yC1 VAL 146 H -0.45 0.11 -0.21 -0.55 8.24 7.14 1n8yC1 VAL 146 HA -0.90 0.09 0.72 -0.75 4.13 3.29 1n8yC1 VAL 146 HB -2.39 -0.00 -0.01 -0.04 2.12 -0.33 1n8yC1 VAL 146 HG13 -1.90 0.00 -0.30 -0.04 0.97 -1.27 1n8yC1 VAL 146 HG23 -1.95 0.04 -0.05 -0.04 0.95 -1.05 1n8yC1 LEU 147 H -0.73 0.19 -0.02 -0.55 8.37 7.27 1n8yC1 LEU 147 HA -0.43 0.13 0.72 -0.75 4.35 4.02 1n8yC1 LEU 147 HB2 -1.18 0.07 0.05 -0.04 1.64 0.54 1n8yC1 LEU 147 HB3 -0.50 0.01 0.15 -0.04 1.64 1.25 1n8yC1 LEU 147 HG -0.21 -0.19 -0.08 -0.04 1.64 1.11 1n8yC1 LEU 147 HD13 -0.14 0.02 0.00 -0.04 0.93 0.77 1n8yC1 LEU 147 HD23 -0.21 0.02 -0.03 -0.04 0.89 0.62 1n8yC1 TRP 148 H -0.18 0.29 -0.00 -0.55 7.97 7.54 1n8yC1 TRP 148 HA -0.36 0.12 0.30 -0.75 4.62 3.93 1n8yC1 TRP 148 HB2 -0.14 0.00 0.06 -0.04 3.23 3.11 1n8yC1 TRP 148 HB3 -0.69 0.06 -0.04 -0.04 3.23 2.53 1n8yC1 TRP 148 HD1 -0.09 -0.00 0.06 -0.04 7.22 7.14 1n8yC1 TRP 148 HE1 -0.11 0.16 0.09 -0.04 10.20 10.29 1n8yC1 TRP 148 HE3 -0.35 0.01 -0.05 -0.04 7.59 7.16 1n8yC1 TRP 148 HZ2 -0.10 0.06 0.05 -0.04 7.44 7.40 1n8yC1 TRP 148 HZ3 0.27 0.04 -0.08 -0.04 7.13 7.31 1n8yC1 TRP 148 HH2 0.28 -0.04 -0.05 -0.04 7.19 7.34 1n8yC1 LYS 149 H 0.04 0.05 -0.12 -0.55 8.42 7.84 1n8yC1 LYS 149 HA 0.25 0.18 0.35 -0.75 4.32 4.35 1n8yC1 LYS 149 HB2 0.05 -0.07 0.01 -0.04 1.87 1.82 1n8yC1 LYS 149 HB3 0.12 0.09 0.07 -0.04 1.79 2.03 1n8yC1 LYS 149 HG2 0.20 -0.14 0.04 -0.04 1.46 1.52 1n8yC1 LYS 149 HG3 0.12 -0.01 0.03 -0.04 1.46 1.57 1n8yC1 LYS 149 HD2 0.18 0.07 0.09 -0.04 1.69 1.99 1n8yC1 LYS 149 HD3 0.47 0.03 0.01 -0.04 1.68 2.14 1n8yC1 LYS 149 HE2 0.37 -0.14 -0.03 -0.04 2.99 3.14 1n8yC1 LYS 149 HE3 0.17 -0.09 0.03 -0.04 2.99 3.06 1n8yC1 ASP 150 H -0.11 0.05 -0.54 -0.55 8.40 7.26 1n8yC1 ASP 150 HA -0.01 0.04 0.66 -0.75 4.63 4.57 1n8yC1 ASP 150 HB2 -0.12 -0.09 0.08 -0.04 2.71 2.54 1n8yC1 ASP 150 HB3 -0.13 0.22 0.06 -0.04 2.70 2.80 1n8yC1 VAL 151 H -0.11 0.11 -0.27 -0.55 8.24 7.42 1n8yC1 VAL 151 HA 0.03 0.15 0.18 -0.75 4.13 3.73 1n8yC1 VAL 151 HB -0.12 0.10 0.10 -0.04 2.12 2.16 1n8yC1 VAL 151 HG13 0.17 -0.03 -0.30 -0.04 0.97 0.77 1n8yC1 VAL 151 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 1n8yC1 PHE 152 H 0.00 0.31 -0.10 -0.55 8.34 8.00 1n8yC1 PHE 152 HA 0.09 0.08 0.40 -0.75 4.62 4.44 1n8yC1 PHE 152 HB2 0.09 -0.07 0.00 -0.04 3.15 3.13 1n8yC1 PHE 152 HB3 0.06 0.08 -0.21 -0.04 3.06 2.95 1n8yC1 PHE 152 HD2 0.11 0.00 -0.10 -0.04 7.28 7.26 1n8yC1 PHE 152 HE2 0.07 -0.04 -0.11 -0.04 7.38 7.26 1n8yC1 PHE 152 HZ -0.10 -0.11 -0.07 -0.04 7.32 7.00 1n8yC1 ARG 153 H 0.18 0.45 0.18 -0.55 8.46 8.73 1n8yC1 ARG 153 HA 0.08 0.15 0.43 -0.75 4.34 4.25 1n8yC1 ARG 153 HB2 0.06 0.07 0.11 -0.04 1.90 2.10 1n8yC1 ARG 153 HB3 0.05 0.01 0.11 -0.04 1.80 1.92 1n8yC1 ARG 153 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 1n8yC1 ARG 153 HG3 0.03 -0.23 0.11 -0.04 1.67 1.53 1n8yC1 ARG 153 HD2 0.02 0.13 0.09 -0.04 3.22 3.42 1n8yC1 ARG 153 HD3 -0.00 0.03 0.07 -0.04 3.22 3.27 1n8yC1 LYS 154 H 0.04 0.19 0.19 -0.55 8.42 8.29 1n8yC1 LYS 154 HA 0.05 0.15 0.35 -0.75 4.32 4.12 1n8yC1 LYS 154 HB2 0.03 0.03 0.21 -0.04 1.87 2.10 1n8yC1 LYS 154 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1n8yC1 LYS 154 HG2 0.02 -0.04 0.01 -0.04 1.46 1.41 1n8yC1 LYS 154 HG3 0.03 -0.04 0.08 -0.04 1.46 1.48 1n8yC1 LYS 154 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1n8yC1 LYS 154 HD3 0.03 0.09 0.15 -0.04 1.68 1.90 1n8yC1 LYS 154 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.82 1n8yC1 LYS 154 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.83 1n8yC1 ASN 155 H 0.02 0.11 -0.25 -0.55 8.53 7.88 1n8yC1 ASN 155 HA 0.01 0.12 0.71 -0.75 4.76 4.85 1n8yC1 ASN 155 HB2 0.00 0.00 0.19 -0.04 2.88 3.03 1n8yC1 ASN 155 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 1n8yC1 ASN 155 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 1n8yC1 ASN 155 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.67 1n8yC1 ASN 156 H 0.03 0.84 -0.50 -0.55 8.53 8.36 1n8yC1 ASN 156 HA -0.06 0.10 0.83 -0.75 4.76 4.87 1n8yC1 ASN 156 HB2 0.01 0.16 0.05 -0.04 2.88 3.05 1n8yC1 ASN 156 HB3 0.06 0.06 0.05 -0.04 2.79 2.91 1n8yC1 ASN 156 HD21 -0.11 0.27 -0.22 -0.04 7.03 6.93 1n8yC1 ASN 156 HD22 0.14 0.26 -0.03 -0.04 7.74 8.07 1n8yC1 GLN 157 H 0.00 0.16 -0.29 -0.55 8.47 7.79 1n8yC1 GLN 157 HA 0.09 0.13 0.17 -0.75 4.36 4.00 1n8yC1 GLN 157 HB2 0.04 0.30 0.17 -0.04 2.15 2.62 1n8yC1 GLN 157 HB3 0.03 -0.09 -0.05 -0.04 2.02 1.87 1n8yC1 GLN 157 HG2 0.06 -0.09 0.03 -0.04 2.40 2.36 1n8yC1 GLN 157 HG3 0.12 -0.07 0.10 -0.04 2.39 2.50 1n8yC1 GLN 157 HE21 0.13 0.24 -0.17 -0.04 6.97 7.12 1n8yC1 GLN 157 HE22 0.22 -0.17 -0.08 -0.04 7.69 7.63 1n8yC1 LEU 158 H -0.06 0.09 -0.35 -0.55 8.37 7.51 1n8yC1 LEU 158 HA -0.03 0.15 0.66 -0.75 4.35 4.38 1n8yC1 LEU 158 HB2 -0.05 0.01 -0.02 -0.04 1.64 1.54 1n8yC1 LEU 158 HB3 -0.04 -0.03 0.12 -0.04 1.64 1.65 1n8yC1 LEU 158 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 1n8yC1 LEU 158 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1n8yC1 LEU 158 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1n8yC1 ALA 159 H -0.28 0.37 -0.48 -0.55 8.40 7.46 1n8yC1 ALA 159 HA -0.22 0.01 0.35 -0.75 4.34 3.72 1n8yC1 ALA 159 HB3 -0.82 -0.01 -0.13 -0.04 1.41 0.40 1n8yC1 PRO 160 HA -0.01 0.05 0.40 -0.51 4.44 4.37 1n8yC1 PRO 160 HB2 0.13 -0.01 -0.02 -0.04 2.28 2.33 1n8yC1 PRO 160 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1n8yC1 PRO 160 HG2 -0.03 -0.06 0.13 -0.04 2.03 2.02 1n8yC1 PRO 160 HG3 -0.18 0.06 0.10 -0.04 2.03 1.97 1n8yC1 PRO 160 HD2 -0.17 0.03 0.20 -0.04 3.68 3.69 1n8yC1 PRO 160 HD3 -0.13 0.19 0.23 -0.04 3.65 3.89 1n8yC1 VAL 161 H 0.03 0.19 0.17 -0.55 8.24 8.07 1n8yC1 VAL 161 HA -0.09 0.17 0.88 -0.75 4.13 4.33 1n8yC1 VAL 161 HB 0.02 -0.02 0.23 -0.04 2.12 2.30 1n8yC1 VAL 161 HG13 -0.27 -0.02 -0.03 -0.04 0.97 0.60 1n8yC1 VAL 161 HG23 0.18 0.05 -0.07 -0.04 0.95 1.07 1n8yC1 ASP 162 H -0.12 0.76 0.11 -0.55 8.40 8.60 1n8yC1 ASP 162 HA -0.03 0.14 0.87 -0.75 4.63 4.86 1n8yC1 ASP 162 HB2 -0.12 0.03 0.26 -0.04 2.71 2.84 1n8yC1 ASP 162 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.67 1n8yC1 ILE 163 H -0.05 0.29 -0.01 -0.55 8.25 7.93 1n8yC1 ILE 163 HA -0.10 0.17 1.01 -0.75 4.18 4.51 1n8yC1 ILE 163 HB -0.03 0.01 0.03 -0.04 1.89 1.85 1n8yC1 ILE 163 HG12 -0.26 -0.02 -0.37 -0.04 1.49 0.80 1n8yC1 ILE 163 HG13 -0.27 -0.09 -0.33 -0.04 1.21 0.48 1n8yC1 ILE 163 HG23 0.04 0.04 -0.23 -0.04 0.93 0.74 1n8yC1 ILE 163 HD13 -0.50 0.02 -0.06 -0.04 0.88 0.30 1n8yC1 ASP 164 H -0.05 0.74 0.38 -0.55 8.40 8.92 1n8yC1 ASP 164 HA -0.02 0.05 0.65 -0.75 4.63 4.55 1n8yC1 ASP 164 HB2 -0.03 0.03 0.18 -0.04 2.71 2.84 1n8yC1 ASP 164 HB3 -0.04 0.05 0.34 -0.04 2.70 3.01 1n8yC1 THR 165 H -0.01 0.11 0.16 -0.55 8.28 7.99 1n8yC1 THR 165 HA -0.01 0.30 0.89 -0.75 4.39 4.81 1n8yC1 THR 165 HB -0.02 0.02 0.16 -0.04 4.32 4.44 1n8yC1 THR 165 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 1n8yC1 ASN 166 H -0.02 -0.05 -0.02 -0.55 8.53 7.89 1n8yC1 ASN 166 HA -0.02 0.06 0.51 -0.75 4.76 4.56 1n8yC1 ASN 166 HB2 -0.02 -0.09 0.09 -0.04 2.88 2.81 1n8yC1 ASN 166 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 1n8yC1 ASN 166 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1n8yC1 ASN 166 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1n8yC1 ARG 167 H -0.02 0.21 0.27 -0.55 8.46 8.37 1n8yC1 ARG 167 HA -0.02 0.19 0.93 -0.75 4.34 4.68 1n8yC1 ARG 167 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.94 1n8yC1 ARG 167 HB3 -0.03 -0.13 0.03 -0.04 1.80 1.63 1n8yC1 ARG 167 HG2 -0.03 0.04 -0.16 -0.04 1.67 1.48 1n8yC1 ARG 167 HG3 -0.03 0.02 -0.39 -0.04 1.67 1.22 1n8yC1 ARG 167 HD2 -0.05 -0.06 0.03 -0.04 3.22 3.09 1n8yC1 ARG 167 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.98 1n8yC1 SER 168 H -0.02 0.60 0.24 -0.55 8.46 8.73 1n8yC1 SER 168 HA -0.01 0.15 0.88 -0.75 4.49 4.76 1n8yC1 SER 168 HB2 -0.01 -0.02 0.24 -0.04 3.95 4.12 1n8yC1 SER 168 HB3 -0.01 -0.04 0.13 -0.04 3.93 3.97 1n8yC1 ARG 169 H -0.02 0.16 -0.10 -0.55 8.46 7.94 1n8yC1 ARG 169 HA -0.02 0.08 0.18 -0.75 4.34 3.83 1n8yC1 ARG 169 HB2 -0.02 -0.06 0.18 -0.04 1.90 1.96 1n8yC1 ARG 169 HB3 -0.01 0.07 -0.02 -0.04 1.80 1.79 1n8yC1 ARG 169 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.57 1n8yC1 ARG 169 HG3 -0.04 -0.03 -0.33 -0.04 1.67 1.23 1n8yC1 ARG 169 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.14 1n8yC1 ARG 169 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.12 1n8yC1 ALA 170 H -0.02 0.15 0.09 -0.55 8.40 8.06 1n8yC1 ALA 170 HA -0.04 0.10 0.79 -0.75 4.34 4.43 1n8yC1 ALA 170 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1n8yC1 CYS 171 H -0.08 0.11 0.11 -0.55 8.50 8.10 1n8yC1 CYS 171 HA -0.13 0.17 0.58 -0.75 4.58 4.44 1n8yC1 CYS 171 HB2 -0.18 -0.05 0.10 -0.04 2.97 2.80 1n8yC1 CYS 171 HB3 -0.41 0.09 0.02 -0.04 2.97 2.61 1n8yC1 PRO 172 HA 0.01 0.09 0.60 -0.51 4.44 4.63 1n8yC1 PRO 172 HB2 0.10 0.09 0.03 -0.04 2.28 2.47 1n8yC1 PRO 172 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1n8yC1 PRO 172 HG2 0.21 -0.03 0.05 -0.04 2.03 2.22 1n8yC1 PRO 172 HG3 0.07 0.02 0.08 -0.04 2.03 2.15 1n8yC1 PRO 172 HD2 -0.10 0.01 0.20 -0.04 3.68 3.75 1n8yC1 PRO 172 HD3 -0.02 0.28 0.26 -0.04 3.65 4.12 1n8yC1 PRO 173 HA 0.05 0.06 0.30 -0.51 4.44 4.34 1n8yC1 PRO 173 HB2 0.02 0.18 0.00 -0.04 2.28 2.43 1n8yC1 PRO 173 HB3 0.00 -0.01 0.06 -0.04 2.02 2.04 1n8yC1 PRO 173 HG2 0.02 0.05 -0.10 -0.04 2.03 1.95 1n8yC1 PRO 173 HG3 0.01 0.00 0.02 -0.04 2.03 2.02 1n8yC1 PRO 173 HD2 0.03 0.05 0.13 -0.04 3.68 3.86 1n8yC1 PRO 173 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1n8yC1 CYS 174 H 0.06 0.09 0.05 -0.55 8.50 8.14 1n8yC1 CYS 174 HA 0.01 0.08 0.59 -0.75 4.58 4.50 1n8yC1 CYS 174 HB2 -0.03 -0.03 0.00 -0.04 2.97 2.87 1n8yC1 CYS 174 HB3 -0.05 0.12 -0.18 -0.04 2.97 2.82 1n8yC1 ALA 175 H -0.06 0.16 0.00 -0.55 8.40 7.96 1n8yC1 ALA 175 HA -0.01 0.07 0.27 -0.75 4.34 3.92 1n8yC1 ALA 175 HB3 -0.04 0.06 -0.02 -0.04 1.41 1.37 1n8yC1 PRO 176 HA -0.02 0.15 0.35 -0.51 4.44 4.40 1n8yC1 PRO 176 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.25 1n8yC1 PRO 176 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 1n8yC1 PRO 176 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1n8yC1 PRO 176 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1n8yC1 PRO 176 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1n8yC1 PRO 176 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 1n8yC1 ALA 177 H -0.02 0.01 -0.23 -0.55 8.40 7.62 1n8yC1 ALA 177 HA -0.02 0.05 0.25 -0.75 4.34 3.87 1n8yC1 ALA 177 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1n8yC1 CYS 178 H -0.03 0.33 -0.50 -0.55 8.50 7.74 1n8yC1 CYS 178 HA -0.03 -0.09 0.62 -0.75 4.58 4.33 1n8yC1 CYS 178 HB2 -0.05 0.13 0.01 -0.04 2.97 3.02 1n8yC1 CYS 178 HB3 -0.05 0.12 0.11 -0.04 2.97 3.11 1n8yC1 LYS 179 H -0.02 0.06 0.28 -0.55 8.42 8.18 1n8yC1 LYS 179 HA -0.02 0.06 0.29 -0.75 4.32 3.89 1n8yC1 LYS 179 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1n8yC1 LYS 179 HB3 -0.01 0.02 0.15 -0.04 1.79 1.91 1n8yC1 LYS 179 HG2 -0.01 -0.16 0.21 -0.04 1.46 1.46 1n8yC1 LYS 179 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.47 1n8yC1 LYS 179 HD2 -0.01 -0.02 0.10 -0.04 1.69 1.72 1n8yC1 LYS 179 HD3 -0.01 0.08 0.23 -0.04 1.68 1.94 1n8yC1 LYS 179 HE2 -0.00 -0.03 0.06 -0.04 2.99 2.98 1n8yC1 LYS 179 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 1n8yC1 ASP 180 H -0.01 0.06 0.06 -0.55 8.40 7.96 1n8yC1 ASP 180 HA -0.04 0.14 0.75 -0.75 4.63 4.72 1n8yC1 ASP 180 HB2 0.08 -0.02 -0.04 -0.04 2.71 2.70 1n8yC1 ASP 180 HB3 0.05 -0.01 0.08 -0.04 2.70 2.77 1n8yC1 ASN 181 H -0.20 0.10 0.03 -0.55 8.53 7.92 1n8yC1 ASN 181 HA -0.15 0.24 0.53 -0.75 4.76 4.62 1n8yC1 ASN 181 HB2 -0.15 0.02 0.10 -0.04 2.88 2.80 1n8yC1 ASN 181 HB3 -0.32 -0.03 0.17 -0.04 2.79 2.57 1n8yC1 ASN 181 HD21 -0.08 -0.04 0.04 -0.04 7.03 6.91 1n8yC1 ASN 181 HD22 -0.11 -0.02 0.05 -0.04 7.74 7.63 1n8yC1 HIS 182 H -0.11 0.48 -0.40 -0.55 8.41 7.83 1n8yC1 HIS 182 HA -0.16 0.32 1.07 -0.75 4.63 5.10 1n8yC1 HIS 182 HB2 -0.15 -0.05 -0.00 -0.04 3.26 3.03 1n8yC1 HIS 182 HB3 -0.27 -0.02 0.07 -0.04 3.20 2.93 1n8yC1 HIS 182 HD2 -0.21 0.15 -0.28 -0.04 6.97 6.58 1n8yC1 HIS 182 HE1 -0.07 -0.02 -0.08 -0.04 7.75 7.54 1n8yC1 CYS 183 H -0.18 0.52 0.22 -0.55 8.50 8.51 1n8yC1 CYS 183 HA -0.13 0.06 0.68 -0.75 4.58 4.44 1n8yC1 CYS 183 HB2 -0.17 0.08 -0.02 -0.04 2.97 2.81 1n8yC1 CYS 183 HB3 -0.11 0.09 -0.23 -0.04 2.97 2.68 1n8yC1 TRP 184 H 0.08 0.77 0.21 -0.55 7.97 8.48 1n8yC1 TRP 184 HA -0.06 0.25 0.80 -0.75 4.62 4.86 1n8yC1 TRP 184 HB2 -0.10 0.10 -0.02 -0.04 3.23 3.16 1n8yC1 TRP 184 HB3 -0.06 -0.34 0.16 -0.04 3.23 2.94 1n8yC1 TRP 184 HD1 -0.11 0.15 -0.26 -0.04 7.22 6.95 1n8yC1 TRP 184 HE1 -0.17 0.10 -0.13 -0.04 10.20 9.96 1n8yC1 TRP 184 HE3 -0.00 -0.19 -0.01 -0.04 7.59 7.35 1n8yC1 TRP 184 HZ2 -0.26 0.16 -0.04 -0.04 7.44 7.26 1n8yC1 TRP 184 HZ3 0.23 -0.04 -0.05 -0.04 7.13 7.23 1n8yC1 TRP 184 HH2 0.03 0.01 -0.06 -0.04 7.19 7.12 1n8yC1 GLY 185 H -0.44 0.34 -0.15 -0.55 8.43 7.63 1n8yC1 GLY 185 HA2 -0.41 0.12 0.44 -0.51 4.01 3.65 1n8yC1 GLY 185 HA3 -0.15 -0.00 0.17 -0.51 4.01 3.52 1n8yC1 GLU 186 H -0.18 0.13 0.10 -0.55 8.60 8.11 1n8yC1 GLU 186 HA -0.39 0.24 0.29 -0.75 4.29 3.67 1n8yC1 GLU 186 HB2 0.08 0.07 0.06 -0.04 2.09 2.26 1n8yC1 GLU 186 HB3 0.27 0.05 0.01 -0.04 1.99 2.28 1n8yC1 GLU 186 HG2 0.06 -0.04 0.05 -0.04 2.34 2.36 1n8yC1 GLU 186 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.16 1n8yC1 SER 187 H -0.11 -0.02 -0.16 -0.55 8.46 7.62 1n8yC1 SER 187 HA -0.04 0.22 0.51 -0.75 4.49 4.43 1n8yC1 SER 187 HB2 -0.03 0.09 0.07 -0.04 3.95 4.04 1n8yC1 SER 187 HB3 -0.05 -0.02 0.07 -0.04 3.93 3.90 1n8yC1 PRO 188 HA -0.04 0.11 0.36 -0.51 4.44 4.37 1n8yC1 PRO 188 HB2 -0.02 0.07 -0.03 -0.04 2.28 2.25 1n8yC1 PRO 188 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1n8yC1 PRO 188 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1n8yC1 PRO 188 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1n8yC1 PRO 188 HD2 -0.02 0.10 0.16 -0.04 3.68 3.87 1n8yC1 PRO 188 HD3 -0.03 0.16 0.24 -0.04 3.65 3.98 1n8yC1 GLU 189 H -0.03 -0.04 -0.54 -0.55 8.60 7.45 1n8yC1 GLU 189 HA -0.02 0.21 0.65 -0.75 4.29 4.37 1n8yC1 GLU 189 HB2 -0.03 -0.09 -0.04 -0.04 2.09 1.89 1n8yC1 GLU 189 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.97 1n8yC1 GLU 189 HG2 -0.02 0.07 -0.03 -0.04 2.34 2.32 1n8yC1 GLU 189 HG3 -0.02 -0.08 -0.06 -0.04 2.34 2.14 1n8yC1 ASP 190 H -0.04 0.25 -0.25 -0.55 8.40 7.81 1n8yC1 ASP 190 HA 0.02 0.24 0.56 -0.75 4.63 4.70 1n8yC1 ASP 190 HB2 -0.08 0.07 -0.12 -0.04 2.71 2.54 1n8yC1 ASP 190 HB3 0.03 -0.21 0.00 -0.04 2.70 2.48 1n8yC1 CYS 191 H -0.01 0.11 -0.61 -0.55 8.50 7.43 1n8yC1 CYS 191 HA -0.03 0.05 0.61 -0.75 4.58 4.45 1n8yC1 CYS 191 HB2 -0.01 0.05 -0.01 -0.04 2.97 2.96 1n8yC1 CYS 191 HB3 -0.01 0.05 0.03 -0.04 2.97 3.00 1n8yC1 GLN 192 H -0.03 0.51 0.23 -0.55 8.47 8.63 1n8yC1 GLN 192 HA 0.19 0.10 0.45 -0.75 4.36 4.34 1n8yC1 GLN 192 HB2 -0.23 -0.08 -0.22 -0.04 2.15 1.58 1n8yC1 GLN 192 HB3 -0.06 -0.08 -0.10 -0.04 2.02 1.74 1n8yC1 GLN 192 HG2 -0.03 0.10 -0.47 -0.04 2.40 1.97 1n8yC1 GLN 192 HG3 0.14 0.09 -0.07 -0.04 2.39 2.51 1n8yC1 GLN 192 HE21 -0.35 0.22 0.02 -0.04 6.97 6.83 1n8yC1 GLN 192 HE22 -0.09 0.20 -0.07 -0.04 7.69 7.69 1n8yC1 ILE 193 H 0.09 0.28 0.12 -0.55 8.25 8.19 1n8yC1 ILE 193 HA 0.01 0.06 0.86 -0.75 4.18 4.36 1n8yC1 ILE 193 HB 0.02 0.08 0.10 -0.04 1.89 2.05 1n8yC1 ILE 193 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.38 1n8yC1 ILE 193 HG13 0.02 0.03 -0.26 -0.04 1.21 0.96 1n8yC1 ILE 193 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 1n8yC1 ILE 193 HD13 0.00 0.04 0.04 -0.04 0.88 0.92 1n8yC1 LEU 194 H -0.00 0.16 0.08 -0.55 8.37 8.06 1n8yC1 LEU 194 HA -0.03 0.13 0.72 -0.75 4.35 4.41 1n8yC1 LEU 194 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 1n8yC1 LEU 194 HB3 -0.03 -0.15 -0.02 -0.04 1.64 1.39 1n8yC1 LEU 194 HG -0.03 0.09 -0.13 -0.04 1.64 1.54 1n8yC1 LEU 194 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1n8yC1 LEU 194 HD23 -0.15 0.01 -0.12 -0.04 0.89 0.59 1n8yC1 THR 195 H -0.01 0.14 0.19 -0.55 8.28 8.05 1n8yC1 THR 195 HA 0.00 0.15 0.73 -0.75 4.39 4.52 1n8yC1 THR 195 HB 0.01 0.04 0.32 -0.04 4.32 4.65 1n8yC1 THR 195 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00 1n8yC1 GLY 196 H -0.01 -0.20 0.17 -0.55 8.43 7.85 1n8yC1 GLY 196 HA2 0.01 0.43 1.09 -0.51 4.01 5.03 1n8yC1 GLY 196 HA3 0.01 0.25 0.44 -0.51 4.01 4.20 1n8yC1 THR 197 H -0.02 -0.03 0.17 -0.55 8.28 7.86 1n8yC1 THR 197 HA 0.00 0.21 0.28 -0.75 4.39 4.12 1n8yC1 THR 197 HB -0.01 0.03 0.05 -0.04 4.32 4.34 1n8yC1 THR 197 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.09 1n8yC1 ILE 198 H -0.01 -0.00 -0.53 -0.55 8.25 7.17 1n8yC1 ILE 198 HA -0.00 0.20 0.69 -0.75 4.18 4.32 1n8yC1 ILE 198 HB -0.00 -0.03 -0.04 -0.04 1.89 1.77 1n8yC1 ILE 198 HG12 -0.01 -0.11 -0.36 -0.04 1.49 0.97 1n8yC1 ILE 198 HG13 -0.00 0.09 -0.44 -0.04 1.21 0.82 1n8yC1 ILE 198 HG23 -0.01 -0.03 -0.16 -0.04 0.93 0.70 1n8yC1 ILE 198 HD13 -0.00 0.00 -0.29 -0.04 0.88 0.55 1n8yC1 CYS 199 H 0.00 0.26 -0.42 -0.55 8.50 7.80 1n8yC1 CYS 199 HA 0.00 0.02 0.13 -0.75 4.58 3.98 1n8yC1 CYS 199 HB2 0.00 0.20 -0.05 -0.04 2.97 3.09 1n8yC1 CYS 199 HB3 0.00 -0.07 -0.07 -0.04 2.97 2.80 1n8yC1 THR 200 H 0.00 0.06 0.00 -0.55 8.28 7.79 1n8yC1 THR 200 HA 0.00 0.10 0.63 -0.75 4.39 4.37 1n8yC1 THR 200 HB -0.00 -0.08 -0.04 -0.04 4.32 4.16 1n8yC1 THR 200 HG23 0.00 0.04 0.09 -0.04 1.22 1.31 1n8yC1 SER 201 H 0.00 0.10 0.11 -0.55 8.46 8.13 1n8yC1 SER 201 HA 0.00 0.05 0.33 -0.75 4.49 4.11 1n8yC1 SER 201 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 1n8yC1 SER 201 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.89 1n8yC1 GLY 202 H -0.00 0.08 0.00 -0.55 8.43 7.96 1n8yC1 GLY 202 HA2 0.00 0.21 0.66 -0.51 4.01 4.37 1n8yC1 GLY 202 HA3 -0.00 -0.04 0.36 -0.51 4.01 3.81 1n8yC1 CYS 203 H -0.00 0.51 -0.57 -0.55 8.50 7.89 1n8yC1 CYS 203 HA -0.01 0.04 0.70 -0.75 4.58 4.56 1n8yC1 CYS 203 HB2 -0.00 -0.14 -0.04 -0.04 2.97 2.74 1n8yC1 CYS 203 HB3 0.00 0.14 0.08 -0.04 2.97 3.14 1n8yC1 ALA 204 H -0.00 0.15 0.14 -0.55 8.40 8.14 1n8yC1 ALA 204 HA 0.01 0.08 0.43 -0.75 4.34 4.11 1n8yC1 ALA 204 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1n8yC1 ARG 205 H 0.01 0.08 -0.11 -0.55 8.46 7.88 1n8yC1 ARG 205 HA 0.01 0.50 0.96 -0.75 4.34 5.06 1n8yC1 ARG 205 HB2 0.02 -0.07 -0.15 -0.04 1.90 1.65 1n8yC1 ARG 205 HB3 0.02 -0.08 -0.25 -0.04 1.80 1.45 1n8yC1 ARG 205 HG2 0.02 -0.05 -0.40 -0.04 1.67 1.19 1n8yC1 ARG 205 HG3 0.01 -0.10 -0.50 -0.04 1.67 1.04 1n8yC1 ARG 205 HD2 0.01 0.01 -0.26 -0.04 3.22 2.95 1n8yC1 ARG 205 HD3 0.01 0.24 0.06 -0.04 3.22 3.49 1n8yC1 CYS 206 H 0.01 0.59 0.27 -0.55 8.50 8.82 1n8yC1 CYS 206 HA 0.01 0.11 0.82 -0.75 4.58 4.77 1n8yC1 CYS 206 HB2 0.01 -0.09 -0.03 -0.04 2.97 2.81 1n8yC1 CYS 206 HB3 0.01 -0.04 -0.24 -0.04 2.97 2.65 1n8yC1 LYS 207 H 0.01 0.54 0.19 -0.55 8.42 8.61 1n8yC1 LYS 207 HA 0.00 0.22 0.91 -0.75 4.32 4.70 1n8yC1 LYS 207 HB2 0.00 -0.05 0.18 -0.04 1.87 1.97 1n8yC1 LYS 207 HB3 0.01 0.14 0.13 -0.04 1.79 2.03 1n8yC1 LYS 207 HG2 0.01 0.15 -0.05 -0.04 1.46 1.53 1n8yC1 LYS 207 HG3 0.01 -0.13 -0.05 -0.04 1.46 1.24 1n8yC1 LYS 207 HD2 0.01 0.14 -0.28 -0.04 1.69 1.52 1n8yC1 LYS 207 HD3 0.01 -0.08 -0.42 -0.04 1.68 1.14 1n8yC1 LYS 207 HE2 0.00 -0.08 -0.05 -0.04 2.99 2.82 1n8yC1 LYS 207 HE3 0.00 0.07 0.01 -0.04 2.99 3.04 1n8yC1 GLY 208 H 0.00 0.23 -0.02 -0.55 8.43 8.10 1n8yC1 GLY 208 HA2 0.00 0.14 0.42 -0.51 4.01 4.06 1n8yC1 GLY 208 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1n8yC1 ARG 209 H 0.00 0.11 0.12 -0.55 8.46 8.13 1n8yC1 ARG 209 HA 0.00 0.35 0.22 -0.75 4.34 4.16 1n8yC1 ARG 209 HB2 -0.00 -0.07 0.06 -0.04 1.90 1.85 1n8yC1 ARG 209 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 1n8yC1 ARG 209 HG2 -0.00 0.07 -0.09 -0.04 1.67 1.62 1n8yC1 ARG 209 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 1n8yC1 ARG 209 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1n8yC1 ARG 209 HD3 -0.00 0.04 0.00 -0.04 3.22 3.23 1n8yC1 LEU 210 H 0.00 -0.03 -0.17 -0.55 8.37 7.63 1n8yC1 LEU 210 HA 0.00 0.21 0.59 -0.75 4.35 4.40 1n8yC1 LEU 210 HB2 0.00 -0.05 -0.03 -0.04 1.64 1.52 1n8yC1 LEU 210 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 1n8yC1 LEU 210 HG 0.00 -0.10 0.00 -0.04 1.64 1.50 1n8yC1 LEU 210 HD13 0.00 0.02 -0.01 -0.04 0.93 0.89 1n8yC1 LEU 210 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 1n8yC1 PRO 211 HA 0.00 0.16 0.51 -0.51 4.44 4.60 1n8yC1 PRO 211 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 1n8yC1 PRO 211 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1n8yC1 PRO 211 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1n8yC1 PRO 211 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 1n8yC1 PRO 211 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 1n8yC1 PRO 211 HD3 0.00 0.22 0.22 -0.04 3.65 4.04 1n8yC1 THR 212 H 0.00 0.11 -0.14 -0.55 8.28 7.70 1n8yC1 THR 212 HA 0.00 0.11 0.47 -0.75 4.39 4.23 1n8yC1 THR 212 HB 0.00 -0.08 0.02 -0.04 4.32 4.22 1n8yC1 THR 212 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1n8yC1 ASP 213 H 0.00 0.24 -0.80 -0.55 8.40 7.29 1n8yC1 ASP 213 HA 0.01 0.21 0.60 -0.75 4.63 4.70 1n8yC1 ASP 213 HB2 0.00 0.36 -0.16 -0.04 2.71 2.87 1n8yC1 ASP 213 HB3 0.01 -0.17 -0.03 -0.04 2.70 2.46 1n8yC1 CYS 214 H 0.01 0.30 -0.33 -0.55 8.50 7.93 1n8yC1 CYS 214 HA 0.01 0.04 0.44 -0.75 4.58 4.31 1n8yC1 CYS 214 HB2 0.00 0.18 0.15 -0.04 2.97 3.26 1n8yC1 CYS 214 HB3 0.00 0.06 -0.12 -0.04 2.97 2.88 1n8yC1 CYS 215 H 0.02 0.75 0.41 -0.55 8.50 9.13 1n8yC1 CYS 215 HA 0.05 0.16 0.74 -0.75 4.58 4.78 1n8yC1 CYS 215 HB2 0.03 0.08 -0.08 -0.04 2.97 2.96 1n8yC1 CYS 215 HB3 0.06 -0.05 -0.09 -0.04 2.97 2.85 1n8yC1 HIS 216 H 0.16 0.21 0.05 -0.55 8.41 8.28 1n8yC1 HIS 216 HA 0.01 0.03 0.58 -0.75 4.63 4.50 1n8yC1 HIS 216 HB2 0.03 0.30 -0.08 -0.04 3.26 3.47 1n8yC1 HIS 216 HB3 0.05 -0.09 -0.01 -0.04 3.20 3.10 1n8yC1 HIS 216 HD2 -0.07 0.11 0.08 -0.04 6.97 7.05 1n8yC1 HIS 216 HE1 0.08 0.05 0.06 -0.04 7.75 7.90 1n8yC1 GLU 217 H -0.38 0.11 0.19 -0.55 8.60 7.98 1n8yC1 GLU 217 HA -0.01 0.16 0.35 -0.75 4.29 4.04 1n8yC1 GLU 217 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.02 1n8yC1 GLU 217 HB3 -0.03 0.05 0.17 -0.04 1.99 2.13 1n8yC1 GLU 217 HG2 -0.09 0.02 0.08 -0.04 2.34 2.31 1n8yC1 GLU 217 HG3 -0.17 0.03 0.16 -0.04 2.34 2.31 1n8yC1 GLN 218 H 0.49 -0.04 -0.34 -0.55 8.47 8.03 1n8yC1 GLN 218 HA 0.13 0.20 0.68 -0.75 4.36 4.61 1n8yC1 GLN 218 HB2 0.39 0.00 -0.00 -0.04 2.15 2.50 1n8yC1 GLN 218 HB3 0.16 -0.07 -0.16 -0.04 2.02 1.91 1n8yC1 GLN 218 HG2 0.23 -0.05 -0.06 -0.04 2.40 2.48 1n8yC1 GLN 218 HG3 0.22 -0.05 -0.03 -0.04 2.39 2.49 1n8yC1 GLN 218 HE21 0.63 0.09 -0.08 -0.04 6.97 7.57 1n8yC1 GLN 218 HE22 0.20 -0.09 -0.17 -0.04 7.69 7.59 1n8yC1 CYS 219 H 0.16 0.33 -0.30 -0.55 8.50 8.14 1n8yC1 CYS 219 HA 0.04 0.09 0.75 -0.75 4.58 4.70 1n8yC1 CYS 219 HB2 0.06 0.18 -0.03 -0.04 2.97 3.14 1n8yC1 CYS 219 HB3 0.04 -0.06 0.18 -0.04 2.97 3.09 1n8yC1 ALA 220 H 0.00 0.23 0.28 -0.55 8.40 8.36 1n8yC1 ALA 220 HA -0.02 0.29 0.97 -0.75 4.34 4.83 1n8yC1 ALA 220 HB3 -0.04 -0.03 -0.42 -0.04 1.41 0.88 1n8yC1 ALA 221 H 0.00 -0.22 0.20 -0.55 8.40 7.83 1n8yC1 ALA 221 HA 0.01 0.40 0.84 -0.75 4.34 4.84 1n8yC1 ALA 221 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.23 1n8yC1 GLY 222 H 0.01 -0.12 0.24 -0.55 8.43 8.01 1n8yC1 GLY 222 HA2 0.01 0.12 0.14 -0.51 4.01 3.77 1n8yC1 GLY 222 HA3 0.01 0.20 0.55 -0.51 4.01 4.26 1n8yC1 CYS 223 H 0.01 0.38 0.12 -0.55 8.50 8.46 1n8yC1 CYS 223 HA 0.01 0.12 0.72 -0.75 4.58 4.68 1n8yC1 CYS 223 HB2 0.03 -0.06 0.12 -0.04 2.97 3.01 1n8yC1 CYS 223 HB3 0.03 -0.05 -0.18 -0.04 2.97 2.73 1n8yC1 THR 224 H 0.01 0.64 0.30 -0.55 8.28 8.68 1n8yC1 THR 224 HA 0.01 0.16 0.85 -0.75 4.39 4.65 1n8yC1 THR 224 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1n8yC1 THR 224 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.12 1n8yC1 GLY 225 H 0.02 0.15 0.10 -0.55 8.43 8.16 1n8yC1 GLY 225 HA2 0.02 0.19 0.41 -0.51 4.01 4.11 1n8yC1 GLY 225 HA3 0.02 -0.02 0.38 -0.51 4.01 3.87 1n8yC1 PRO 226 HA 0.05 0.36 0.45 -0.51 4.44 4.79 1n8yC1 PRO 226 HB2 0.03 -0.05 -0.03 -0.04 2.28 2.19 1n8yC1 PRO 226 HB3 0.02 0.14 0.05 -0.04 2.02 2.19 1n8yC1 PRO 226 HG2 0.02 -0.04 0.04 -0.04 2.03 2.02 1n8yC1 PRO 226 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 1n8yC1 PRO 226 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 1n8yC1 PRO 226 HD3 0.02 0.20 0.24 -0.04 3.65 4.06 1n8yC1 LYS 227 H 0.04 0.06 -0.12 -0.55 8.42 7.85 1n8yC1 LYS 227 HA 0.04 0.17 0.41 -0.75 4.32 4.18 1n8yC1 LYS 227 HB2 0.04 -0.01 0.05 -0.04 1.87 1.90 1n8yC1 LYS 227 HB3 0.06 -0.01 0.15 -0.04 1.79 1.95 1n8yC1 LYS 227 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.40 1n8yC1 LYS 227 HG3 0.02 0.05 0.03 -0.04 1.46 1.53 1n8yC1 LYS 227 HD2 0.03 -0.01 0.03 -0.04 1.69 1.71 1n8yC1 LYS 227 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1n8yC1 LYS 227 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1n8yC1 LYS 227 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1n8yC1 HIS 228 H -0.09 0.21 0.19 -0.55 8.41 8.18 1n8yC1 HIS 228 HA -0.31 0.15 0.74 -0.75 4.63 4.46 1n8yC1 HIS 228 HB2 -0.36 0.17 0.30 -0.04 3.26 3.32 1n8yC1 HIS 228 HB3 -1.62 -0.04 0.17 -0.04 3.20 1.67 1n8yC1 HIS 228 HD2 -0.11 -0.10 0.03 -0.04 6.97 6.74 1n8yC1 HIS 228 HE1 0.00 0.01 0.00 -0.04 7.75 7.73 1n8yC1 SER 229 H 0.07 -0.04 -0.45 -0.55 8.46 7.49 1n8yC1 SER 229 HA -0.05 0.49 0.94 -0.75 4.49 5.12 1n8yC1 SER 229 HB2 -0.01 0.09 0.17 -0.04 3.95 4.16 1n8yC1 SER 229 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1n8yC1 ASP 230 H 0.02 0.25 -0.25 -0.55 8.40 7.87 1n8yC1 ASP 230 HA 0.01 0.30 0.83 -0.75 4.63 5.02 1n8yC1 ASP 230 HB2 0.03 0.21 -0.04 -0.04 2.71 2.87 1n8yC1 ASP 230 HB3 0.02 -0.22 0.22 -0.04 2.70 2.67 1n8yC1 CYS 231 H 0.00 0.07 -0.28 -0.55 8.50 7.75 1n8yC1 CYS 231 HA 0.02 0.15 0.53 -0.75 4.58 4.53 1n8yC1 CYS 231 HB2 0.00 0.00 -0.17 -0.04 2.97 2.77 1n8yC1 CYS 231 HB3 0.01 0.01 0.13 -0.04 2.97 3.09 1n8yC1 LEU 232 H 0.01 0.67 0.31 -0.55 8.37 8.81 1n8yC1 LEU 232 HA -0.00 0.19 0.76 -0.75 4.35 4.54 1n8yC1 LEU 232 HB2 -0.00 -0.15 -0.06 -0.04 1.64 1.39 1n8yC1 LEU 232 HB3 -0.01 0.09 -0.05 -0.04 1.64 1.63 1n8yC1 LEU 232 HG 0.00 -0.09 -0.43 -0.04 1.64 1.08 1n8yC1 LEU 232 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.78 1n8yC1 LEU 232 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1n8yC1 ALA 233 H -0.00 0.02 0.16 -0.55 8.40 8.03 1n8yC1 ALA 233 HA -0.01 0.17 0.40 -0.75 4.34 4.15 1n8yC1 ALA 233 HB3 -0.02 0.04 -0.11 -0.04 1.41 1.28 1n8yC1 CYS 234 H -0.02 0.20 0.02 -0.55 8.50 8.15 1n8yC1 CYS 234 HA -0.00 0.15 0.77 -0.75 4.58 4.75 1n8yC1 CYS 234 HB2 -0.01 0.08 -0.15 -0.04 2.97 2.85 1n8yC1 CYS 234 HB3 0.01 -0.04 -0.24 -0.04 2.97 2.66 1n8yC1 LEU 235 H -0.03 0.69 0.17 -0.55 8.37 8.64 1n8yC1 LEU 235 HA -0.17 0.06 0.36 -0.75 4.35 3.84 1n8yC1 LEU 235 HB2 -0.06 0.22 -0.15 -0.04 1.64 1.61 1n8yC1 LEU 235 HB3 -0.23 -0.11 0.00 -0.04 1.64 1.26 1n8yC1 LEU 235 HG -0.09 0.16 -0.04 -0.04 1.64 1.63 1n8yC1 LEU 235 HD13 -0.10 0.00 0.02 -0.04 0.93 0.82 1n8yC1 LEU 235 HD23 -0.27 -0.02 0.03 -0.04 0.89 0.59 1n8yC1 HIS 236 H -0.06 -0.03 -0.14 -0.55 8.41 7.63 1n8yC1 HIS 236 HA -0.41 0.21 0.92 -0.75 4.63 4.59 1n8yC1 HIS 236 HB2 -0.12 0.03 0.18 -0.04 3.26 3.32 1n8yC1 HIS 236 HB3 -0.58 0.07 0.02 -0.04 3.20 2.67 1n8yC1 HIS 236 HD2 -0.23 -0.00 0.03 -0.04 6.97 6.73 1n8yC1 HIS 236 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.60 1n8yC1 PHE 237 H 0.11 0.34 0.16 -0.55 8.34 8.40 1n8yC1 PHE 237 HA 0.05 0.28 0.69 -0.75 4.62 4.89 1n8yC1 PHE 237 HB2 0.06 -0.01 -0.31 -0.04 3.15 2.85 1n8yC1 PHE 237 HB3 0.05 -0.02 -0.40 -0.04 3.06 2.65 1n8yC1 PHE 237 HD2 0.04 0.01 -0.36 -0.04 7.28 6.93 1n8yC1 PHE 237 HE2 0.04 0.09 0.03 -0.04 7.38 7.49 1n8yC1 PHE 237 HZ 0.07 -0.05 -0.01 -0.04 7.32 7.29 1n8yC1 ASN 238 H 0.17 0.72 0.25 -0.55 8.53 9.13 1n8yC1 ASN 238 HA 0.08 0.10 0.67 -0.75 4.76 4.85 1n8yC1 ASN 238 HB2 0.05 0.07 0.11 -0.04 2.88 3.07 1n8yC1 ASN 238 HB3 0.08 -0.01 0.29 -0.04 2.79 3.11 1n8yC1 ASN 238 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 1n8yC1 ASN 238 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 1n8yC1 HIS 239 H 0.13 0.74 0.13 -0.55 8.41 8.87 1n8yC1 HIS 239 HA 0.03 0.16 0.83 -0.75 4.63 4.89 1n8yC1 HIS 239 HB2 0.03 0.00 -0.03 -0.04 3.26 3.23 1n8yC1 HIS 239 HB3 -0.01 0.08 0.18 -0.04 3.20 3.40 1n8yC1 HIS 239 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1n8yC1 HIS 239 HE1 -0.01 0.05 -0.04 -0.04 7.75 7.70 1n8yC1 SER 240 H 0.10 0.28 -0.10 -0.55 8.46 8.20 1n8yC1 SER 240 HA 0.02 0.04 0.31 -0.75 4.49 4.11 1n8yC1 SER 240 HB2 -0.13 0.08 -0.29 -0.04 3.95 3.57 1n8yC1 SER 240 HB3 -0.05 -0.00 0.20 -0.04 3.93 4.03 1n8yC1 GLY 241 H -0.01 0.01 -0.27 -0.55 8.43 7.62 1n8yC1 GLY 241 HA2 -0.02 0.01 0.22 -0.51 4.01 3.70 1n8yC1 GLY 241 HA3 -0.04 0.17 0.49 -0.51 4.01 4.12 1n8yC1 ILE 242 H -0.10 0.26 -0.37 -0.55 8.25 7.49 1n8yC1 ILE 242 HA -0.23 0.31 0.81 -0.75 4.18 4.32 1n8yC1 ILE 242 HB -0.27 0.16 0.03 -0.04 1.89 1.76 1n8yC1 ILE 242 HG12 -0.51 -0.06 -0.06 -0.04 1.49 0.82 1n8yC1 ILE 242 HG13 -0.51 -0.07 -0.15 -0.04 1.21 0.45 1n8yC1 ILE 242 HG23 -0.59 -0.03 -0.19 -0.04 0.93 0.08 1n8yC1 ILE 242 HD13 -0.14 0.04 -0.29 -0.04 0.88 0.45 1n8yC1 CYS 243 H -0.11 0.60 0.25 -0.55 8.50 8.69 1n8yC1 CYS 243 HA 0.04 0.22 0.88 -0.75 4.58 4.97 1n8yC1 CYS 243 HB2 0.01 -0.11 0.05 -0.04 2.97 2.89 1n8yC1 CYS 243 HB3 0.05 0.06 -0.03 -0.04 2.97 3.01 1n8yC1 GLU 244 H 0.14 0.77 0.40 -0.55 8.60 9.36 1n8yC1 GLU 244 HA 0.15 0.07 0.87 -0.75 4.29 4.63 1n8yC1 GLU 244 HB2 0.17 0.08 -0.07 -0.04 2.09 2.23 1n8yC1 GLU 244 HB3 0.14 -0.05 0.04 -0.04 1.99 2.08 1n8yC1 GLU 244 HG2 0.05 0.08 -0.39 -0.04 2.34 2.04 1n8yC1 GLU 244 HG3 0.05 0.12 -0.37 -0.04 2.34 2.10 1n8yC1 LEU 245 H 0.10 0.12 0.17 -0.55 8.37 8.21 1n8yC1 LEU 245 HA -0.05 0.07 0.40 -0.75 4.35 4.02 1n8yC1 LEU 245 HB2 -0.06 -0.01 0.11 -0.04 1.64 1.64 1n8yC1 LEU 245 HB3 -0.08 -0.03 0.14 -0.04 1.64 1.63 1n8yC1 LEU 245 HG -1.21 0.04 -0.28 -0.04 1.64 0.14 1n8yC1 LEU 245 HD13 -0.51 0.01 0.03 -0.04 0.93 0.42 1n8yC1 LEU 245 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.71 1n8yC1 HIS 246 H 0.12 0.10 -0.09 -0.55 8.41 7.99 1n8yC1 HIS 246 HA 0.11 0.17 0.71 -0.75 4.63 4.88 1n8yC1 HIS 246 HB2 0.01 -0.09 -0.07 -0.04 3.26 3.07 1n8yC1 HIS 246 HB3 -0.05 0.19 -0.07 -0.04 3.20 3.23 1n8yC1 HIS 246 HD2 0.05 0.05 0.01 -0.04 6.97 7.05 1n8yC1 HIS 246 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 1n8yC1 CYS 247 H -0.34 0.12 0.01 -0.55 8.50 7.75 1n8yC1 CYS 247 HA -0.21 0.09 0.56 -0.75 4.58 4.27 1n8yC1 CYS 247 HB2 -0.33 -0.01 -0.07 -0.04 2.97 2.53 1n8yC1 CYS 247 HB3 -0.26 0.14 -0.13 -0.04 2.97 2.69 1n8yC1 PRO 248 HA -0.09 -0.05 0.38 -0.51 4.44 4.17 1n8yC1 PRO 248 HB2 -0.16 0.16 -0.22 -0.04 2.28 2.02 1n8yC1 PRO 248 HB3 -0.08 -0.06 -0.03 -0.04 2.02 1.81 1n8yC1 PRO 248 HG2 -0.42 0.14 0.01 -0.04 2.03 1.72 1n8yC1 PRO 248 HG3 -0.19 -0.02 0.02 -0.04 2.03 1.80 1n8yC1 PRO 248 HD2 -0.42 0.13 0.11 -0.04 3.68 3.46 1n8yC1 PRO 248 HD3 -0.59 0.07 0.18 -0.04 3.65 3.27 1n8yC1 ALA 249 H -0.09 0.01 0.13 -0.55 8.40 7.91 1n8yC1 ALA 249 HA -0.13 0.16 0.46 -0.75 4.34 4.07 1n8yC1 ALA 249 HB3 -0.06 -0.02 0.13 -0.04 1.41 1.41 1n8yC1 LEU 250 H -0.14 0.18 0.19 -0.55 8.37 8.05 1n8yC1 LEU 250 HA -0.20 0.16 0.77 -0.75 4.35 4.32 1n8yC1 LEU 250 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.57 1n8yC1 LEU 250 HB3 -0.11 -0.02 0.12 -0.04 1.64 1.59 1n8yC1 LEU 250 HG -0.27 0.07 0.01 -0.04 1.64 1.41 1n8yC1 LEU 250 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.70 1n8yC1 LEU 250 HD23 -0.64 -0.01 -0.22 -0.04 0.89 -0.02 1n8yC1 VAL 251 H -0.12 0.13 -0.01 -0.55 8.24 7.69 1n8yC1 VAL 251 HA -0.16 0.21 1.00 -0.75 4.13 4.42 1n8yC1 VAL 251 HB -0.17 -0.06 0.01 -0.04 2.12 1.86 1n8yC1 VAL 251 HG13 -0.35 0.02 -0.22 -0.04 0.97 0.37 1n8yC1 VAL 251 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.61 1n8yC1 THR 252 H -0.19 0.77 0.30 -0.55 8.28 8.61 1n8yC1 THR 252 HA -0.07 0.11 0.87 -0.75 4.39 4.55 1n8yC1 THR 252 HB -0.07 0.06 -0.02 -0.04 4.32 4.24 1n8yC1 THR 252 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1n8yC1 TYR 253 H 0.20 0.08 0.10 -0.55 8.29 8.12 1n8yC1 TYR 253 HA -0.01 0.25 0.84 -0.75 4.56 4.89 1n8yC1 TYR 253 HB2 -0.01 -0.02 0.10 -0.04 3.06 3.09 1n8yC1 TYR 253 HB3 -0.01 0.08 0.05 -0.04 2.98 3.06 1n8yC1 TYR 253 HD2 -0.02 -0.00 -0.04 -0.04 7.15 7.05 1n8yC1 TYR 253 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1n8yC1 GLU 259 HA 0.03 -0.10 0.23 -0.75 4.29 3.69 1n8yC1 GLU 259 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1n8yC1 GLU 259 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1n8yC1 GLU 259 HG2 0.02 -0.02 0.11 -0.04 2.34 2.40 1n8yC1 GLU 259 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1n8yC1 SER 260 H -0.00 0.07 0.03 -0.55 8.46 8.02 1n8yC1 SER 260 HA -0.11 0.35 1.02 -0.75 4.49 4.99 1n8yC1 SER 260 HB2 -0.62 0.01 -0.07 -0.04 3.95 3.23 1n8yC1 SER 260 HB3 -0.02 -0.08 -0.03 -0.04 3.93 3.75 1n8yC1 MET 261 H -0.17 0.84 0.35 -0.55 8.47 8.95 1n8yC1 MET 261 HA -0.04 0.11 0.86 -0.75 4.52 4.70 1n8yC1 MET 261 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1n8yC1 MET 261 HB3 -0.03 0.02 -0.29 -0.04 2.03 1.69 1n8yC1 MET 261 HG2 -0.06 -0.10 -0.45 -0.04 2.63 1.98 1n8yC1 MET 261 HG3 -0.02 0.09 -0.11 -0.04 2.56 2.48 1n8yC1 MET 261 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 1n8yC1 HIS 262 H 0.07 0.10 0.16 -0.55 8.41 8.20 1n8yC1 HIS 262 HA -0.08 0.16 0.74 -0.75 4.63 4.70 1n8yC1 HIS 262 HB2 -0.04 -0.01 0.11 -0.04 3.26 3.29 1n8yC1 HIS 262 HB3 -0.04 -0.05 0.16 -0.04 3.20 3.22 1n8yC1 HIS 262 HD2 -0.04 0.02 0.05 -0.04 6.97 6.95 1n8yC1 HIS 262 HE1 -0.01 -0.02 -0.14 -0.04 7.75 7.54 1n8yC1 ASN 263 H -0.42 0.75 0.29 -0.55 8.53 8.60 1n8yC1 ASN 263 HA -0.22 0.16 0.77 -0.75 4.76 4.71 1n8yC1 ASN 263 HB2 -0.16 -0.06 -0.19 -0.04 2.88 2.43 1n8yC1 ASN 263 HB3 -0.22 0.18 -0.17 -0.04 2.79 2.53 1n8yC1 ASN 263 HD21 -0.09 -0.08 -0.23 -0.04 7.03 6.59 1n8yC1 ASN 263 HD22 -0.13 0.70 -0.09 -0.04 7.74 8.17 1n8yC1 PRO 264 HA -0.08 0.13 0.33 -0.51 4.44 4.31 1n8yC1 PRO 264 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1n8yC1 PRO 264 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1n8yC1 PRO 264 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.96 1n8yC1 PRO 264 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1n8yC1 PRO 264 HD2 -0.10 0.05 0.21 -0.04 3.68 3.79 1n8yC1 PRO 264 HD3 -0.11 0.31 0.26 -0.04 3.65 4.07 1n8yC1 GLU 265 H -0.11 -0.01 -0.55 -0.55 8.60 7.39 1n8yC1 GLU 265 HA -0.01 0.16 0.72 -0.75 4.29 4.40 1n8yC1 GLU 265 HB2 -0.05 -0.03 -0.08 -0.04 2.09 1.90 1n8yC1 GLU 265 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1n8yC1 GLU 265 HG2 -0.02 -0.06 -0.09 -0.04 2.34 2.12 1n8yC1 GLU 265 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.25 1n8yC1 GLY 266 H -0.17 0.38 -0.23 -0.55 8.43 7.86 1n8yC1 GLY 266 HA2 -0.18 0.16 -0.01 -0.51 4.01 3.47 1n8yC1 GLY 266 HA3 -0.20 -0.01 0.29 -0.51 4.01 3.58 1n8yC1 ARG 267 H -0.23 0.57 0.10 -0.55 8.46 8.35 1n8yC1 ARG 267 HA -0.12 0.19 0.76 -0.75 4.34 4.41 1n8yC1 ARG 267 HB2 -0.24 -0.09 -0.01 -0.04 1.90 1.53 1n8yC1 ARG 267 HB3 -0.09 -0.04 -0.09 -0.04 1.80 1.53 1n8yC1 ARG 267 HG2 -0.14 0.35 -0.48 -0.04 1.67 1.36 1n8yC1 ARG 267 HG3 -0.37 -0.14 -0.09 -0.04 1.67 1.03 1n8yC1 ARG 267 HD2 0.07 -0.09 -0.18 -0.04 3.22 2.98 1n8yC1 ARG 267 HD3 0.02 -0.08 -0.57 -0.04 3.22 2.56 1n8yC1 TYR 268 H 0.11 0.74 0.22 -0.55 8.29 8.81 1n8yC1 TYR 268 HA -0.04 0.35 0.86 -0.75 4.56 4.97 1n8yC1 TYR 268 HB2 -0.01 0.02 -0.14 -0.04 3.06 2.88 1n8yC1 TYR 268 HB3 0.00 -0.03 -0.21 -0.04 2.98 2.70 1n8yC1 TYR 268 HD2 -0.00 0.05 -0.28 -0.04 7.15 6.87 1n8yC1 TYR 268 HE2 0.01 0.07 0.01 -0.04 6.85 6.90 1n8yC1 THR 269 H 0.06 0.47 0.34 -0.55 8.28 8.61 1n8yC1 THR 269 HA -0.03 0.27 0.93 -0.75 4.39 4.80 1n8yC1 THR 269 HB -0.02 0.08 0.06 -0.04 4.32 4.40 1n8yC1 THR 269 HG23 -0.37 0.02 0.03 -0.04 1.22 0.86 1n8yC1 PHE 270 H 0.19 0.76 0.20 -0.55 8.34 8.94 1n8yC1 PHE 270 HA -0.00 0.09 0.76 -0.75 4.62 4.71 1n8yC1 PHE 270 HB2 -0.09 0.03 -0.08 -0.04 3.15 2.97 1n8yC1 PHE 270 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.03 1n8yC1 PHE 270 HD2 -0.18 -0.00 0.00 -0.04 7.28 7.06 1n8yC1 PHE 270 HE2 -0.29 0.00 -0.04 -0.04 7.38 7.01 1n8yC1 PHE 270 HZ -0.09 0.04 -0.06 -0.04 7.32 7.17 1n8yC1 GLY 271 H -0.10 0.16 0.08 -0.55 8.43 8.02 1n8yC1 GLY 271 HA2 -0.13 0.04 0.35 -0.51 4.01 3.76 1n8yC1 GLY 271 HA3 -0.37 0.01 0.51 -0.51 4.01 3.65 1n8yC1 ALA 272 H -0.10 0.11 0.18 -0.55 8.40 8.04 1n8yC1 ALA 272 HA -0.02 0.40 0.87 -0.75 4.34 4.83 1n8yC1 ALA 272 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.37 1n8yC1 SER 273 H 0.17 0.40 -0.55 -0.55 8.46 7.93 1n8yC1 SER 273 HA 0.17 0.05 1.04 -0.75 4.49 5.00 1n8yC1 SER 273 HB2 0.11 0.00 0.12 -0.04 3.95 4.15 1n8yC1 SER 273 HB3 0.07 -0.09 -0.11 -0.04 3.93 3.76 1n8yC1 CYS 274 H 0.13 0.55 0.29 -0.55 8.50 8.92 1n8yC1 CYS 274 HA -0.01 0.29 0.86 -0.75 4.58 4.98 1n8yC1 CYS 274 HB2 0.06 -0.09 0.25 -0.04 2.97 3.15 1n8yC1 CYS 274 HB3 -0.15 0.06 0.01 -0.04 2.97 2.85 1n8yC1 VAL 275 H 0.10 0.86 0.26 -0.55 8.24 8.91 1n8yC1 VAL 275 HA 0.09 0.14 1.00 -0.75 4.13 4.60 1n8yC1 VAL 275 HB 0.05 0.02 0.04 -0.04 2.12 2.19 1n8yC1 VAL 275 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 1n8yC1 VAL 275 HG23 0.09 -0.00 -0.26 -0.04 0.95 0.74 1n8yC1 THR 276 H 0.08 0.14 0.18 -0.55 8.28 8.13 1n8yC1 THR 276 HA 0.10 0.20 0.52 -0.75 4.39 4.46 1n8yC1 THR 276 HB 0.07 0.01 -0.08 -0.04 4.32 4.27 1n8yC1 THR 276 HG23 0.06 0.02 0.05 -0.04 1.22 1.31 1n8yC1 THR 277 H 0.06 0.14 -0.14 -0.55 8.28 7.79 1n8yC1 THR 277 HA -0.08 0.09 0.63 -0.75 4.39 4.27 1n8yC1 THR 277 HB 0.03 -0.08 -0.34 -0.04 4.32 3.89 1n8yC1 THR 277 HG23 -0.03 0.06 -0.18 -0.04 1.22 1.03 1n8yC1 CYS 278 H -0.39 0.08 0.01 -0.55 8.50 7.66 1n8yC1 CYS 278 HA -0.25 0.07 0.40 -0.75 4.58 4.04 1n8yC1 CYS 278 HB2 -0.22 -0.05 -0.02 -0.04 2.97 2.63 1n8yC1 CYS 278 HB3 -0.13 0.14 -0.15 -0.04 2.97 2.79 1n8yC1 PRO 279 HA -0.13 0.05 0.58 -0.51 4.44 4.43 1n8yC1 PRO 279 HB2 -0.30 0.16 -0.00 -0.04 2.28 2.10 1n8yC1 PRO 279 HB3 -0.36 -0.01 0.12 -0.04 2.02 1.73 1n8yC1 PRO 279 HG2 -1.83 0.04 0.02 -0.04 2.03 0.22 1n8yC1 PRO 279 HG3 -2.05 0.01 0.05 -0.04 2.03 -0.01 1n8yC1 PRO 279 HD2 -0.73 0.03 0.14 -0.04 3.68 3.09 1n8yC1 PRO 279 HD3 -0.63 0.15 0.14 -0.04 3.65 3.27 1n8yC1 TYR 280 H 0.12 0.08 0.15 -0.55 8.29 8.08 1n8yC1 TYR 280 HA 0.00 -0.01 0.42 -0.75 4.56 4.23 1n8yC1 TYR 280 HB2 -0.00 -0.02 0.18 -0.04 3.06 3.18 1n8yC1 TYR 280 HB3 0.03 0.04 0.08 -0.04 2.98 3.09 1n8yC1 TYR 280 HD2 0.02 0.02 -0.03 -0.04 7.15 7.11 1n8yC1 TYR 280 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 1n8yC1 ASN 281 H -0.66 0.11 0.17 -0.55 8.53 7.61 1n8yC1 ASN 281 HA -0.31 -0.03 0.31 -0.75 4.76 3.98 1n8yC1 ASN 281 HB2 0.10 0.03 -0.37 -0.04 2.88 2.60 1n8yC1 ASN 281 HB3 -0.03 0.06 0.02 -0.04 2.79 2.81 1n8yC1 ASN 281 HD21 -0.01 0.18 -0.28 -0.04 7.03 6.88 1n8yC1 ASN 281 HD22 -0.02 -0.02 -0.21 -0.04 7.74 7.44 1n8yC1 TYR 282 H 0.06 0.36 -0.40 -0.55 8.29 7.76 1n8yC1 TYR 282 HA -0.04 0.20 0.88 -0.75 4.56 4.84 1n8yC1 TYR 282 HB2 -0.15 0.25 -0.04 -0.04 3.06 3.08 1n8yC1 TYR 282 HB3 -0.07 -0.10 -0.05 -0.04 2.98 2.72 1n8yC1 TYR 282 HD2 -0.01 0.11 -0.36 -0.04 7.15 6.86 1n8yC1 TYR 282 HE2 0.14 -0.03 -0.13 -0.04 6.85 6.79 1n8yC1 LEU 283 H 0.08 0.62 0.29 -0.55 8.37 8.82 1n8yC1 LEU 283 HA -0.01 0.33 0.93 -0.75 4.35 4.84 1n8yC1 LEU 283 HB2 0.04 -0.09 -0.15 -0.04 1.64 1.40 1n8yC1 LEU 283 HB3 0.02 -0.10 -0.22 -0.04 1.64 1.30 1n8yC1 LEU 283 HG 0.03 -0.11 -0.28 -0.04 1.64 1.25 1n8yC1 LEU 283 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.62 1n8yC1 LEU 283 HD23 -0.03 0.04 -0.23 -0.04 0.89 0.62 1n8yC1 SER 284 H -0.02 0.42 0.42 -0.55 8.46 8.73 1n8yC1 SER 284 HA -0.02 0.27 0.93 -0.75 4.49 4.91 1n8yC1 SER 284 HB2 -0.04 -0.05 0.22 -0.04 3.95 4.04 1n8yC1 SER 284 HB3 -0.00 0.08 0.06 -0.04 3.93 4.03 1n8yC1 THR 285 H 0.11 0.58 0.35 -0.55 8.28 8.76 1n8yC1 THR 285 HA 0.06 0.19 0.94 -0.75 4.39 4.82 1n8yC1 THR 285 HB 0.09 -0.20 0.15 -0.04 4.32 4.32 1n8yC1 THR 285 HG23 0.06 -0.07 0.07 -0.04 1.22 1.23 1n8yC1 GLU 286 H 0.05 0.19 0.19 -0.55 8.60 8.49 1n8yC1 GLU 286 HA 0.06 0.13 0.56 -0.75 4.29 4.29 1n8yC1 GLU 286 HB2 0.04 0.06 0.17 -0.04 2.09 2.31 1n8yC1 GLU 286 HB3 0.04 -0.06 0.19 -0.04 1.99 2.11 1n8yC1 GLU 286 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.19 1n8yC1 GLU 286 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1n8yC1 VAL 287 H 0.05 0.05 -0.09 -0.55 8.24 7.69 1n8yC1 VAL 287 HA 0.01 0.12 0.49 -0.75 4.13 4.00 1n8yC1 VAL 287 HB 0.04 -0.05 -0.01 -0.04 2.12 2.06 1n8yC1 VAL 287 HG13 -0.00 0.02 0.09 -0.04 0.97 1.04 1n8yC1 VAL 287 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1n8yC1 GLY 288 H 0.10 0.41 -0.81 -0.55 8.43 7.59 1n8yC1 GLY 288 HA2 0.33 0.08 0.31 -0.51 4.01 4.22 1n8yC1 GLY 288 HA3 -0.09 0.10 0.38 -0.51 4.01 3.89 1n8yC1 SER 289 H 0.11 -0.08 -0.10 -0.55 8.46 7.85 1n8yC1 SER 289 HA 0.13 0.21 0.93 -0.75 4.49 5.01 1n8yC1 SER 289 HB2 0.12 0.11 0.17 -0.04 3.95 4.30 1n8yC1 SER 289 HB3 0.08 0.05 0.08 -0.04 3.93 4.09 1n8yC1 CYS 290 H 0.16 0.47 0.28 -0.55 8.50 8.86 1n8yC1 CYS 290 HA 0.10 0.37 1.03 -0.75 4.58 5.32 1n8yC1 CYS 290 HB2 0.16 0.00 0.23 -0.04 2.97 3.32 1n8yC1 CYS 290 HB3 0.04 0.02 0.03 -0.04 2.97 3.02 1n8yC1 THR 291 H 0.17 0.54 0.25 -0.55 8.28 8.69 1n8yC1 THR 291 HA 0.26 0.25 0.98 -0.75 4.39 5.12 1n8yC1 THR 291 HB 0.08 -0.18 -0.32 -0.04 4.32 3.86 1n8yC1 THR 291 HG23 0.11 0.05 0.03 -0.04 1.22 1.37 1n8yC1 LEU 292 H 0.08 0.15 0.15 -0.55 8.37 8.20 1n8yC1 LEU 292 HA -0.21 0.24 0.84 -0.75 4.35 4.47 1n8yC1 LEU 292 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 1n8yC1 LEU 292 HB3 -0.10 0.06 0.11 -0.04 1.64 1.67 1n8yC1 LEU 292 HG -0.26 -0.14 -0.05 -0.04 1.64 1.15 1n8yC1 LEU 292 HD13 -0.00 0.04 0.02 -0.04 0.93 0.95 1n8yC1 LEU 292 HD23 -0.85 0.03 -0.01 -0.04 0.89 0.02 1n8yC1 VAL 293 H 0.05 0.08 -0.03 -0.55 8.24 7.79 1n8yC1 VAL 293 HA 0.06 0.18 0.86 -0.75 4.13 4.49 1n8yC1 VAL 293 HB 0.06 0.03 -0.10 -0.04 2.12 2.07 1n8yC1 VAL 293 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 1n8yC1 VAL 293 HG23 0.05 0.01 -0.19 -0.04 0.95 0.77 1n8yC1 CYS 294 H 0.07 0.10 -0.03 -0.55 8.50 8.10 1n8yC1 CYS 294 HA 0.05 0.05 0.29 -0.75 4.58 4.22 1n8yC1 CYS 294 HB2 0.04 -0.04 -0.03 -0.04 2.97 2.90 1n8yC1 CYS 294 HB3 0.03 0.10 -0.05 -0.04 2.97 3.01 1n8yC1 PRO 295 HA 0.03 0.10 0.55 -0.51 4.44 4.61 1n8yC1 PRO 295 HB2 0.03 0.02 -0.09 -0.04 2.28 2.20 1n8yC1 PRO 295 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1n8yC1 PRO 295 HG2 0.04 -0.04 0.04 -0.04 2.03 2.02 1n8yC1 PRO 295 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1n8yC1 PRO 295 HD2 0.04 -0.00 0.13 -0.04 3.68 3.81 1n8yC1 PRO 295 HD3 0.05 0.18 0.10 -0.04 3.65 3.95 1n8yC1 PRO 296 HA 0.01 0.02 0.35 -0.51 4.44 4.31 1n8yC1 PRO 296 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 1n8yC1 PRO 296 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1n8yC1 PRO 296 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1n8yC1 PRO 296 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1n8yC1 PRO 296 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 1n8yC1 PRO 296 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1n8yC1 ASN 297 H 0.01 0.10 0.16 -0.55 8.53 8.26 1n8yC1 ASN 297 HA 0.01 0.03 0.37 -0.75 4.76 4.42 1n8yC1 ASN 297 HB2 0.01 0.15 -0.00 -0.04 2.88 2.99 1n8yC1 ASN 297 HB3 0.00 0.01 0.22 -0.04 2.79 2.98 1n8yC1 ASN 297 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1n8yC1 ASN 297 HD22 0.01 0.06 -0.26 -0.04 7.74 7.50 1n8yC1 ASN 298 H 0.00 0.16 -0.21 -0.55 8.53 7.93 1n8yC1 ASN 298 HA 0.01 0.15 0.80 -0.75 4.76 4.96 1n8yC1 ASN 298 HB2 0.02 0.18 -0.08 -0.04 2.88 2.96 1n8yC1 ASN 298 HB3 0.02 -0.07 -0.04 -0.04 2.79 2.65 1n8yC1 ASN 298 HD21 0.02 -0.10 -0.20 -0.04 7.03 6.71 1n8yC1 ASN 298 HD22 0.02 0.11 -0.77 -0.04 7.74 7.06 1n8yC1 GLN 299 H 0.00 0.73 0.28 -0.55 8.47 8.93 1n8yC1 GLN 299 HA -0.05 0.13 0.30 -0.75 4.36 3.99 1n8yC1 GLN 299 HB2 0.00 0.06 0.03 -0.04 2.15 2.20 1n8yC1 GLN 299 HB3 -0.04 0.04 0.15 -0.04 2.02 2.13 1n8yC1 GLN 299 HG2 -0.00 0.01 -0.13 -0.04 2.40 2.24 1n8yC1 GLN 299 HG3 0.01 0.00 -0.07 -0.04 2.39 2.29 1n8yC1 GLN 299 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1n8yC1 GLN 299 HE22 0.01 0.04 -0.11 -0.04 7.69 7.59 1n8yC1 GLU 300 H 0.05 0.15 0.08 -0.55 8.60 8.34 1n8yC1 GLU 300 HA 0.05 0.31 0.84 -0.75 4.29 4.73 1n8yC1 GLU 300 HB2 0.17 -0.01 0.09 -0.04 2.09 2.29 1n8yC1 GLU 300 HB3 0.08 0.06 -0.05 -0.04 1.99 2.04 1n8yC1 GLU 300 HG2 0.13 -0.02 -0.14 -0.04 2.34 2.26 1n8yC1 GLU 300 HG3 0.28 -0.04 -0.01 -0.04 2.34 2.53 1n8yC1 VAL 301 H 0.03 0.63 0.28 -0.55 8.24 8.63 1n8yC1 VAL 301 HA 0.03 0.19 0.98 -0.75 4.13 4.58 1n8yC1 VAL 301 HB 0.02 0.03 -0.00 -0.04 2.12 2.12 1n8yC1 VAL 301 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1n8yC1 VAL 301 HG23 0.01 -0.01 -0.32 -0.04 0.95 0.59 1n8yC1 THR 302 H 0.01 0.19 0.03 -0.55 8.28 7.97 1n8yC1 THR 302 HA -0.01 0.27 0.79 -0.75 4.39 4.69 1n8yC1 THR 302 HB 0.00 -0.08 0.10 -0.04 4.32 4.31 1n8yC1 THR 302 HG23 -0.01 0.09 -0.13 -0.04 1.22 1.13 1n8yC1 ALA 303 H -0.01 0.21 -0.05 -0.55 8.40 8.00 1n8yC1 ALA 303 HA 0.00 0.02 0.51 -0.75 4.34 4.11 1n8yC1 ALA 303 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 1n8yC1 GLU 304 H 0.00 0.09 0.13 -0.55 8.60 8.28 1n8yC1 GLU 304 HA 0.00 0.13 0.17 -0.75 4.29 3.83 1n8yC1 GLU 304 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 1n8yC1 GLU 304 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1n8yC1 GLU 304 HG2 0.00 -0.04 0.18 -0.04 2.34 2.44 1n8yC1 GLU 304 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 1n8yC1 ASP 305 H 0.00 -0.08 -0.84 -0.55 8.40 6.93 1n8yC1 ASP 305 HA 0.01 0.20 0.46 -0.75 4.63 4.54 1n8yC1 ASP 305 HB2 0.01 0.02 -0.07 -0.04 2.71 2.63 1n8yC1 ASP 305 HB3 0.01 0.03 -0.04 -0.04 2.70 2.65 1n8yC1 GLY 306 H -0.00 0.25 -0.03 -0.55 8.43 8.10 1n8yC1 GLY 306 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 1n8yC1 GLY 306 HA3 0.02 0.08 0.61 -0.51 4.01 4.20 1n8yC1 THR 307 H -0.01 0.01 0.06 -0.55 8.28 7.79 1n8yC1 THR 307 HA -0.05 0.09 0.43 -0.75 4.39 4.10 1n8yC1 THR 307 HB -0.02 -0.05 -0.06 -0.04 4.32 4.14 1n8yC1 THR 307 HG23 -0.04 0.03 0.06 -0.04 1.22 1.22 1n8yC1 GLN 308 H -0.06 0.27 0.28 -0.55 8.47 8.41 1n8yC1 GLN 308 HA -0.02 0.25 0.66 -0.75 4.36 4.50 1n8yC1 GLN 308 HB2 -0.06 0.07 0.06 -0.04 2.15 2.18 1n8yC1 GLN 308 HB3 -0.02 -0.06 -0.06 -0.04 2.02 1.84 1n8yC1 GLN 308 HG2 -0.02 -0.06 -0.09 -0.04 2.40 2.19 1n8yC1 GLN 308 HG3 -0.05 0.18 -0.13 -0.04 2.39 2.35 1n8yC1 GLN 308 HE21 -0.05 -0.02 -0.09 -0.04 6.97 6.77 1n8yC1 GLN 308 HE22 -0.00 -0.06 -0.15 -0.04 7.69 7.44 1n8yC1 ARG 309 H 0.00 0.58 0.32 -0.55 8.46 8.81 1n8yC1 ARG 309 HA 0.00 -0.04 0.91 -0.75 4.34 4.47 1n8yC1 ARG 309 HB2 0.02 0.17 0.07 -0.04 1.90 2.12 1n8yC1 ARG 309 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 1n8yC1 ARG 309 HG2 0.00 -0.03 -0.13 -0.04 1.67 1.47 1n8yC1 ARG 309 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1n8yC1 ARG 309 HD2 0.02 0.04 -0.15 -0.04 3.22 3.09 1n8yC1 ARG 309 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 1n8yC1 CYS 310 H 0.03 0.70 0.27 -0.55 8.50 8.95 1n8yC1 CYS 310 HA 0.03 0.19 0.78 -0.75 4.58 4.83 1n8yC1 CYS 310 HB2 0.04 -0.02 0.15 -0.04 2.97 3.11 1n8yC1 CYS 310 HB3 0.04 -0.03 -0.01 -0.04 2.97 2.92 1n8yC1 GLU 311 H 0.02 0.49 0.26 -0.55 8.60 8.83 1n8yC1 GLU 311 HA 0.02 0.02 0.73 -0.75 4.29 4.31 1n8yC1 GLU 311 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1n8yC1 GLU 311 HB3 0.02 0.02 -0.10 -0.04 1.99 1.88 1n8yC1 GLU 311 HG2 0.01 -0.07 -0.08 -0.04 2.34 2.16 1n8yC1 GLU 311 HG3 0.01 0.32 -0.36 -0.04 2.34 2.27 1n8yC1 LYS 312 H 0.02 0.07 0.11 -0.55 8.42 8.06 1n8yC1 LYS 312 HA 0.01 0.20 0.64 -0.75 4.32 4.42 1n8yC1 LYS 312 HB2 0.02 -0.11 0.13 -0.04 1.87 1.87 1n8yC1 LYS 312 HB3 0.01 0.03 -0.09 -0.04 1.79 1.71 1n8yC1 LYS 312 HG2 0.01 0.08 -0.03 -0.04 1.46 1.49 1n8yC1 LYS 312 HG3 0.02 -0.08 -0.00 -0.04 1.46 1.35 1n8yC1 LYS 312 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1n8yC1 LYS 312 HD3 0.01 0.17 0.12 -0.04 1.68 1.94 1n8yC1 LYS 312 HE2 0.01 0.11 -0.02 -0.04 2.99 3.06 1n8yC1 LYS 312 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 1n8yC1 CYS 313 H 0.01 0.60 0.30 -0.55 8.50 8.85 1n8yC1 CYS 313 HA 0.00 0.01 0.66 -0.75 4.58 4.50 1n8yC1 CYS 313 HB2 0.00 -0.02 0.11 -0.04 2.97 3.02 1n8yC1 CYS 313 HB3 -0.00 0.22 -0.06 -0.04 2.97 3.09 1n8yC1 SER 314 H 0.00 0.08 0.11 -0.55 8.46 8.11 1n8yC1 SER 314 HA 0.01 0.07 0.39 -0.75 4.49 4.20 1n8yC1 SER 314 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.88 1n8yC1 SER 314 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 1n8yC1 LYS 315 H 0.00 0.01 -0.04 -0.55 8.42 7.83 1n8yC1 LYS 315 HA 0.00 0.19 0.71 -0.75 4.32 4.47 1n8yC1 LYS 315 HB2 0.00 0.06 0.10 -0.04 1.87 1.98 1n8yC1 LYS 315 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1n8yC1 LYS 315 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.37 1n8yC1 LYS 315 HG3 0.00 -0.10 -0.01 -0.04 1.46 1.31 1n8yC1 LYS 315 HD2 0.00 0.12 -0.11 -0.04 1.69 1.65 1n8yC1 LYS 315 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 1n8yC1 LYS 315 HE2 0.00 -0.09 -0.06 -0.04 2.99 2.80 1n8yC1 LYS 315 HE3 -0.00 0.21 -0.11 -0.04 2.99 3.05 1n8yC1 PRO 316 HA 0.00 -0.03 0.44 -0.51 4.44 4.34 1n8yC1 PRO 316 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 1n8yC1 PRO 316 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 1n8yC1 PRO 316 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 1n8yC1 PRO 316 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1n8yC1 PRO 316 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1n8yC1 PRO 316 HD3 0.00 0.15 0.10 -0.04 3.65 3.86 1n8yC1 CYS 317 H -0.00 0.05 0.15 -0.55 8.50 8.15 1n8yC1 CYS 317 HA -0.01 0.00 0.45 -0.75 4.58 4.27 1n8yC1 CYS 317 HB2 -0.00 -0.09 0.10 -0.04 2.97 2.93 1n8yC1 CYS 317 HB3 -0.03 0.15 -0.02 -0.04 2.97 3.03 1n8yC1 ALA 318 H -0.01 0.06 0.14 -0.55 8.40 8.04 1n8yC1 ALA 318 HA -0.01 0.02 0.55 -0.75 4.34 4.15 1n8yC1 ALA 318 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1n8yC1 ARG 319 H -0.01 0.06 0.15 -0.55 8.46 8.11 1n8yC1 ARG 319 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1n8yC1 ARG 319 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.99 1n8yC1 ARG 319 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.85 1n8yC1 ARG 319 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 1n8yC1 ARG 319 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1n8yC1 ARG 319 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1n8yC1 ARG 319 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1n8yC1 VAL 320 H -0.05 0.18 0.24 -0.55 8.24 8.06 1n8yC1 VAL 320 HA -0.04 0.16 0.82 -0.75 4.13 4.31 1n8yC1 VAL 320 HB -0.25 0.09 -0.04 -0.04 2.12 1.87 1n8yC1 VAL 320 HG13 -0.91 -0.02 -0.18 -0.04 0.97 -0.19 1n8yC1 VAL 320 HG23 -0.14 0.01 -0.04 -0.04 0.95 0.74 1n8yC1 CYS 321 H 0.06 0.22 0.18 -0.55 8.50 8.41 1n8yC1 CYS 321 HA 0.04 0.14 0.74 -0.75 4.58 4.75 1n8yC1 CYS 321 HB2 0.16 0.24 0.29 -0.04 2.97 3.61 1n8yC1 CYS 321 HB3 0.23 0.02 -0.04 -0.04 2.97 3.14 1n8yC1 TYR 322 H 0.21 0.18 0.19 -0.55 8.29 8.32 1n8yC1 TYR 322 HA 0.21 0.24 0.94 -0.75 4.56 5.19 1n8yC1 TYR 322 HB2 0.07 -0.08 0.14 -0.04 3.06 3.15 1n8yC1 TYR 322 HB3 0.02 0.13 -0.00 -0.04 2.98 3.09 1n8yC1 TYR 322 HD2 0.10 0.11 0.01 -0.04 7.15 7.34 1n8yC1 TYR 322 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1n8yC1 GLY 323 H 0.26 0.48 -0.08 -0.55 8.43 8.55 1n8yC1 GLY 323 HA2 0.43 0.15 0.70 -0.51 4.01 4.78 1n8yC1 GLY 323 HA3 0.13 0.01 0.09 -0.51 4.01 3.73 1n8yC1 LEU 324 H -0.00 0.46 0.22 -0.55 8.37 8.49 1n8yC1 LEU 324 HA -0.00 0.04 0.37 -0.75 4.35 4.01 1n8yC1 LEU 324 HB2 -0.12 -0.06 -0.03 -0.04 1.64 1.39 1n8yC1 LEU 324 HB3 -0.03 0.17 -0.04 -0.04 1.64 1.69 1n8yC1 LEU 324 HG -0.07 0.05 0.12 -0.04 1.64 1.71 1n8yC1 LEU 324 HD13 -0.11 -0.02 -0.22 -0.04 0.93 0.54 1n8yC1 LEU 324 HD23 0.01 0.01 -0.19 -0.04 0.89 0.69 1n8yC1 GLY 325 H -0.01 0.60 0.06 -0.55 8.43 8.53 1n8yC1 GLY 325 HA2 0.01 0.21 0.31 -0.51 4.01 4.03 1n8yC1 GLY 325 HA3 0.02 0.03 0.46 -0.51 4.01 4.01 1n8yC1 MET 326 H -0.03 0.14 -0.41 -0.55 8.47 7.62 1n8yC1 MET 326 HA -0.03 0.11 0.58 -0.75 4.52 4.43 1n8yC1 MET 326 HB2 0.08 0.11 -0.27 -0.04 2.15 2.03 1n8yC1 MET 326 HB3 0.11 -0.04 -0.02 -0.04 2.03 2.04 1n8yC1 MET 326 HG2 0.27 0.10 -0.35 -0.04 2.63 2.61 1n8yC1 MET 326 HG3 0.26 -0.05 -0.12 -0.04 2.56 2.61 1n8yC1 MET 326 HE3 0.13 -0.01 -0.08 -0.04 2.10 2.10 1n8yC1 GLU 327 H -0.14 0.21 0.13 -0.55 8.60 8.25 1n8yC1 GLU 327 HA -0.17 0.09 0.37 -0.75 4.29 3.82 1n8yC1 GLU 327 HB2 -0.92 0.04 -0.21 -0.04 2.09 0.95 1n8yC1 GLU 327 HB3 -0.30 -0.14 0.20 -0.04 1.99 1.71 1n8yC1 GLU 327 HG2 -0.38 0.05 0.05 -0.04 2.34 2.02 1n8yC1 GLU 327 HG3 -0.10 0.01 0.07 -0.04 2.34 2.27 1n8yC1 HIS 328 H 0.01 0.20 0.22 -0.55 8.41 8.30 1n8yC1 HIS 328 HA -0.04 0.12 0.57 -0.75 4.63 4.53 1n8yC1 HIS 328 HB2 -0.02 0.01 0.17 -0.04 3.26 3.38 1n8yC1 HIS 328 HB3 -0.04 0.00 0.13 -0.04 3.20 3.25 1n8yC1 HIS 328 HD2 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1n8yC1 HIS 328 HE1 0.09 0.03 0.08 -0.04 7.75 7.90 1n8yC1 LEU 329 H -0.33 0.59 -0.24 -0.55 8.37 7.85 1n8yC1 LEU 329 HA -0.08 0.20 0.89 -0.75 4.35 4.60 1n8yC1 LEU 329 HB2 -0.11 0.31 -0.19 -0.04 1.64 1.61 1n8yC1 LEU 329 HB3 -0.03 -0.12 0.06 -0.04 1.64 1.51 1n8yC1 LEU 329 HG -0.60 -0.05 -0.29 -0.04 1.64 0.67 1n8yC1 LEU 329 HD13 0.09 0.04 -0.18 -0.04 0.93 0.84 1n8yC1 LEU 329 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1n8yC1 ARG 330 H -0.08 0.42 -0.57 -0.55 8.46 7.69 1n8yC1 ARG 330 HA -0.02 -0.05 -0.08 -0.75 4.34 3.44 1n8yC1 ARG 330 HB2 -0.04 0.08 -0.08 -0.04 1.90 1.82 1n8yC1 ARG 330 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1n8yC1 ARG 330 HG2 -0.01 0.00 -0.28 -0.04 1.67 1.34 1n8yC1 ARG 330 HG3 -0.01 0.06 -0.09 -0.04 1.67 1.59 1n8yC1 ARG 330 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1n8yC1 ARG 330 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1n8yC1 GLY 331 H -0.01 0.09 -0.36 -0.55 8.43 7.60 1n8yC1 GLY 331 HA2 0.00 0.20 0.55 -0.51 4.01 4.25 1n8yC1 GLY 331 HA3 0.00 -0.01 0.19 -0.51 4.01 3.68 1n8yC1 ALA 332 H -0.01 0.19 -0.40 -0.55 8.40 7.64 1n8yC1 ALA 332 HA 0.01 0.01 0.48 -0.75 4.34 4.08 1n8yC1 ALA 332 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1n8yC1 ARG 333 H 0.01 0.07 0.18 -0.55 8.46 8.17 1n8yC1 ARG 333 HA 0.01 0.15 0.43 -0.75 4.34 4.18 1n8yC1 ARG 333 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 1n8yC1 ARG 333 HB3 0.01 -0.05 -0.08 -0.04 1.80 1.64 1n8yC1 ARG 333 HG2 0.01 0.07 -0.01 -0.04 1.67 1.70 1n8yC1 ARG 333 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 1n8yC1 ARG 333 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1n8yC1 ARG 333 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1n8yC1 ALA 334 H -0.01 0.15 0.04 -0.55 8.40 8.03 1n8yC1 ALA 334 HA -0.07 0.26 0.89 -0.75 4.34 4.66 1n8yC1 ALA 334 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.22 1n8yC1 ILE 335 H -0.31 0.61 0.40 -0.55 8.25 8.41 1n8yC1 ILE 335 HA -0.00 0.08 0.77 -0.75 4.18 4.27 1n8yC1 ILE 335 HB -0.58 -0.00 0.14 -0.04 1.89 1.41 1n8yC1 ILE 335 HG12 -0.63 -0.04 0.18 -0.04 1.49 0.96 1n8yC1 ILE 335 HG13 -0.47 0.05 0.05 -0.04 1.21 0.80 1n8yC1 ILE 335 HG23 0.29 0.02 -0.06 -0.04 0.93 1.14 1n8yC1 ILE 335 HD13 -0.03 0.03 -0.01 -0.04 0.88 0.82 1n8yC1 THR 336 H 0.08 0.22 0.24 -0.55 8.28 8.28 1n8yC1 THR 336 HA -0.03 0.25 0.79 -0.75 4.39 4.65 1n8yC1 THR 336 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 1n8yC1 THR 336 HG23 0.01 -0.14 0.02 -0.04 1.22 1.07 1n8yC1 SER 337 H 0.01 0.35 0.18 -0.55 8.46 8.45 1n8yC1 SER 337 HA 0.04 0.06 0.50 -0.75 4.49 4.34 1n8yC1 SER 337 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 1n8yC1 SER 337 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 1n8yC1 ASP 338 H 0.02 0.03 -0.14 -0.55 8.40 7.77 1n8yC1 ASP 338 HA 0.02 0.17 0.53 -0.75 4.63 4.59 1n8yC1 ASP 338 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1n8yC1 ASP 338 HB3 0.02 0.07 -0.01 -0.04 2.70 2.75 1n8yC1 ASN 339 H 0.06 0.04 -0.38 -0.55 8.53 7.70 1n8yC1 ASN 339 HA 0.03 0.34 1.04 -0.75 4.76 5.42 1n8yC1 ASN 339 HB2 0.09 0.05 0.13 -0.04 2.88 3.11 1n8yC1 ASN 339 HB3 0.07 0.03 -0.10 -0.04 2.79 2.75 1n8yC1 ASN 339 HD21 0.06 0.26 0.17 -0.04 7.03 7.49 1n8yC1 ASN 339 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1n8yC1 VAL 340 H 0.10 0.37 0.10 -0.55 8.24 8.26 1n8yC1 VAL 340 HA 0.34 0.01 0.18 -0.75 4.13 3.91 1n8yC1 VAL 340 HB 0.04 0.06 -0.15 -0.04 2.12 2.02 1n8yC1 VAL 340 HG13 0.17 -0.02 -0.11 -0.04 0.97 0.97 1n8yC1 VAL 340 HG23 0.07 0.05 0.12 -0.04 0.95 1.15 1n8yC1 GLN 341 H 0.02 0.13 -0.33 -0.55 8.47 7.75 1n8yC1 GLN 341 HA -0.03 0.05 0.26 -0.75 4.36 3.89 1n8yC1 GLN 341 HB2 -0.02 0.05 -0.02 -0.04 2.15 2.11 1n8yC1 GLN 341 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1n8yC1 GLN 341 HG2 0.00 -0.03 0.05 -0.04 2.40 2.37 1n8yC1 GLN 341 HG3 -0.01 0.03 0.03 -0.04 2.39 2.40 1n8yC1 GLN 341 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1n8yC1 GLN 341 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1n8yC1 GLU 342 H -0.14 0.39 -0.36 -0.55 8.60 7.95 1n8yC1 GLU 342 HA -0.17 0.05 0.53 -0.75 4.29 3.95 1n8yC1 GLU 342 HB2 -0.60 0.13 0.09 -0.04 2.09 1.68 1n8yC1 GLU 342 HB3 -0.42 -0.00 0.08 -0.04 1.99 1.61 1n8yC1 GLU 342 HG2 -0.09 -0.02 0.07 -0.04 2.34 2.26 1n8yC1 GLU 342 HG3 -0.09 -0.05 0.05 -0.04 2.34 2.20 1n8yC1 PHE 343 H -0.13 0.49 -0.22 -0.55 8.34 7.93 1n8yC1 PHE 343 HA 0.03 0.15 0.68 -0.75 4.62 4.72 1n8yC1 PHE 343 HB2 -0.27 0.08 0.03 -0.04 3.15 2.95 1n8yC1 PHE 343 HB3 0.02 -0.02 0.05 -0.04 3.06 3.07 1n8yC1 PHE 343 HD2 0.11 0.08 -0.04 -0.04 7.28 7.39 1n8yC1 PHE 343 HE2 0.11 -0.04 -0.23 -0.04 7.38 7.19 1n8yC1 PHE 343 HZ 0.07 -0.07 0.01 -0.04 7.32 7.29 1n8yC1 ASP 344 H -0.04 0.36 -0.27 -0.55 8.40 7.90 1n8yC1 ASP 344 HA -0.03 0.04 0.50 -0.75 4.63 4.39 1n8yC1 ASP 344 HB2 -0.04 -0.00 0.17 -0.04 2.71 2.80 1n8yC1 ASP 344 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 1n8yC1 GLY 345 H 0.00 0.18 0.25 -0.55 8.43 8.31 1n8yC1 GLY 345 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1n8yC1 GLY 345 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 1n8yC1 CYS 346 H 0.07 0.47 -0.32 -0.55 8.50 8.17 1n8yC1 CYS 346 HA 0.08 -0.01 0.45 -0.75 4.58 4.35 1n8yC1 CYS 346 HB2 0.22 0.10 0.08 -0.04 2.97 3.33 1n8yC1 CYS 346 HB3 0.18 -0.05 -0.14 -0.04 2.97 2.92 1n8yC1 LYS 347 H 0.05 0.16 0.22 -0.55 8.42 8.30 1n8yC1 LYS 347 HA 0.05 0.30 0.64 -0.75 4.32 4.56 1n8yC1 LYS 347 HB2 0.03 -0.01 0.19 -0.04 1.87 2.04 1n8yC1 LYS 347 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 1n8yC1 LYS 347 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 1n8yC1 LYS 347 HG3 0.03 0.15 0.04 -0.04 1.46 1.64 1n8yC1 LYS 347 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1n8yC1 LYS 347 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1n8yC1 LYS 347 HE2 0.01 -0.04 0.02 -0.04 2.99 2.95 1n8yC1 LYS 347 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1n8yC1 LYS 348 H 0.05 0.13 0.07 -0.55 8.42 8.12 1n8yC1 LYS 348 HA -0.06 0.27 1.01 -0.75 4.32 4.79 1n8yC1 LYS 348 HB2 -0.05 0.03 -0.13 -0.04 1.87 1.67 1n8yC1 LYS 348 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1n8yC1 LYS 348 HG2 -0.63 -0.02 -0.30 -0.04 1.46 0.46 1n8yC1 LYS 348 HG3 -0.26 0.03 -0.06 -0.04 1.46 1.13 1n8yC1 LYS 348 HD2 -0.11 0.04 -0.06 -0.04 1.69 1.51 1n8yC1 LYS 348 HD3 -0.13 -0.04 -0.07 -0.04 1.68 1.40 1n8yC1 LYS 348 HE2 -1.23 -0.05 -0.12 -0.04 2.99 1.54 1n8yC1 LYS 348 HE3 -0.34 0.03 -0.11 -0.04 2.99 2.53 1n8yC1 ILE 349 H -0.10 0.63 0.26 -0.55 8.25 8.49 1n8yC1 ILE 349 HA 0.12 0.35 0.93 -0.75 4.18 4.82 1n8yC1 ILE 349 HB 0.00 0.05 0.11 -0.04 1.89 2.01 1n8yC1 ILE 349 HG12 0.39 0.02 -0.25 -0.04 1.49 1.61 1n8yC1 ILE 349 HG13 0.21 0.01 -0.44 -0.04 1.21 0.95 1n8yC1 ILE 349 HG23 0.04 -0.01 -0.36 -0.04 0.93 0.55 1n8yC1 ILE 349 HD13 0.14 0.00 -0.15 -0.04 0.88 0.83 1n8yC1 PHE 350 H 0.31 0.60 0.19 -0.55 8.34 8.88 1n8yC1 PHE 350 HA 0.01 0.04 0.85 -0.75 4.62 4.76 1n8yC1 PHE 350 HB2 -0.14 0.00 0.14 -0.04 3.15 3.11 1n8yC1 PHE 350 HB3 0.08 0.01 0.00 -0.04 3.06 3.11 1n8yC1 PHE 350 HD2 -0.09 0.08 -0.01 -0.04 7.28 7.22 1n8yC1 PHE 350 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.26 1n8yC1 PHE 350 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 1n8yC1 GLY 351 H 0.03 0.12 0.14 -0.55 8.43 8.17 1n8yC1 GLY 351 HA2 0.04 0.09 0.23 -0.51 4.01 3.86 1n8yC1 GLY 351 HA3 0.09 0.18 0.52 -0.51 4.01 4.28 1n8yC1 SER 352 H -0.11 0.60 0.07 -0.55 8.46 8.48 1n8yC1 SER 352 HA -0.29 0.18 0.91 -0.75 4.49 4.54 1n8yC1 SER 352 HB2 -0.53 0.04 -0.08 -0.04 3.95 3.34 1n8yC1 SER 352 HB3 -1.30 0.19 0.04 -0.04 3.93 2.82 1n8yC1 LEU 353 H -0.28 0.63 0.37 -0.55 8.37 8.53 1n8yC1 LEU 353 HA -0.28 0.07 0.91 -0.75 4.35 4.30 1n8yC1 LEU 353 HB2 -0.16 0.01 0.17 -0.04 1.64 1.63 1n8yC1 LEU 353 HB3 -0.18 -0.01 0.01 -0.04 1.64 1.41 1n8yC1 LEU 353 HG -0.21 -0.03 -0.22 -0.04 1.64 1.14 1n8yC1 LEU 353 HD13 -0.21 0.02 -0.06 -0.04 0.93 0.63 1n8yC1 LEU 353 HD23 -0.43 0.03 -0.03 -0.04 0.89 0.41 1n8yC1 ALA 354 H -0.35 0.22 0.21 -0.55 8.40 7.93 1n8yC1 ALA 354 HA 0.21 0.34 1.05 -0.75 4.34 5.19 1n8yC1 ALA 354 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 1n8yC1 PHE 355 H 0.41 0.77 0.44 -0.55 8.34 9.41 1n8yC1 PHE 355 HA 0.09 0.06 0.99 -0.75 4.62 5.01 1n8yC1 PHE 355 HB2 0.40 0.00 0.34 -0.04 3.15 3.85 1n8yC1 PHE 355 HB3 0.46 0.05 0.12 -0.04 3.06 3.65 1n8yC1 PHE 355 HD2 0.12 0.05 -0.04 -0.04 7.28 7.37 1n8yC1 PHE 355 HE2 0.16 0.01 -0.10 -0.04 7.38 7.41 1n8yC1 PHE 355 HZ -0.37 0.06 -0.06 -0.04 7.32 6.91 1n8yC1 LEU 356 H 0.11 0.12 0.20 -0.55 8.37 8.26 1n8yC1 LEU 356 HA 0.25 0.23 0.75 -0.75 4.35 4.82 1n8yC1 LEU 356 HB2 0.09 -0.18 0.01 -0.04 1.64 1.51 1n8yC1 LEU 356 HB3 0.13 0.11 0.10 -0.04 1.64 1.94 1n8yC1 LEU 356 HG 0.08 -0.02 -0.18 -0.04 1.64 1.47 1n8yC1 LEU 356 HD13 0.04 0.03 -0.09 -0.04 0.93 0.87 1n8yC1 LEU 356 HD23 0.22 0.03 -0.25 -0.04 0.89 0.85 1n8yC1 PRO 357 HA 0.21 0.08 0.46 -0.51 4.44 4.69 1n8yC1 PRO 357 HB2 0.09 0.01 0.03 -0.04 2.28 2.37 1n8yC1 PRO 357 HB3 0.10 0.08 0.10 -0.04 2.02 2.26 1n8yC1 PRO 357 HG2 0.09 0.07 0.09 -0.04 2.03 2.24 1n8yC1 PRO 357 HG3 0.12 0.19 0.10 -0.04 2.03 2.40 1n8yC1 PRO 357 HD2 0.13 0.08 0.18 -0.04 3.68 4.02 1n8yC1 PRO 357 HD3 0.17 0.22 0.07 -0.04 3.65 4.06 1n8yC1 GLU 358 H 0.08 0.11 -0.28 -0.55 8.60 7.96 1n8yC1 GLU 358 HA 0.05 0.16 0.40 -0.75 4.29 4.14 1n8yC1 GLU 358 HB2 0.02 0.03 -0.01 -0.04 2.09 2.10 1n8yC1 GLU 358 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 1n8yC1 GLU 358 HG2 0.05 -0.13 -0.02 -0.04 2.34 2.20 1n8yC1 GLU 358 HG3 0.01 0.03 -0.13 -0.04 2.34 2.20 1n8yC1 SER 359 H -0.01 0.13 -0.24 -0.55 8.46 7.79 1n8yC1 SER 359 HA -0.13 0.03 0.48 -0.75 4.49 4.11 1n8yC1 SER 359 HB2 -0.40 0.19 0.16 -0.04 3.95 3.86 1n8yC1 SER 359 HB3 -0.63 -0.00 0.08 -0.04 3.93 3.33 1n8yC1 PHE 360 H 0.06 0.30 -0.28 -0.55 8.34 7.87 1n8yC1 PHE 360 HA 0.04 0.12 0.86 -0.75 4.62 4.88 1n8yC1 PHE 360 HB2 0.05 0.03 -0.00 -0.04 3.15 3.19 1n8yC1 PHE 360 HB3 0.00 -0.00 0.07 -0.04 3.06 3.09 1n8yC1 PHE 360 HD2 0.05 0.17 -0.13 -0.04 7.28 7.32 1n8yC1 PHE 360 HE2 0.08 0.11 -0.22 -0.04 7.38 7.30 1n8yC1 PHE 360 HZ -0.26 0.02 -0.06 -0.04 7.32 6.98 1n8yC1 ASP 361 H 0.10 0.33 0.06 -0.55 8.40 8.35 1n8yC1 ASP 361 HA 0.08 0.11 0.83 -0.75 4.63 4.90 1n8yC1 ASP 361 HB2 0.06 0.03 0.11 -0.04 2.71 2.88 1n8yC1 ASP 361 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 1n8yC1 GLY 362 H 0.03 0.30 -0.02 -0.55 8.43 8.20 1n8yC1 GLY 362 HA2 0.02 -0.00 0.21 -0.51 4.01 3.73 1n8yC1 GLY 362 HA3 0.03 0.19 0.51 -0.51 4.01 4.22 1n8yC1 ASP 363 H 0.02 0.49 0.03 -0.55 8.40 8.39 1n8yC1 ASP 363 HA 0.02 0.19 0.72 -0.75 4.63 4.81 1n8yC1 ASP 363 HB2 0.02 0.13 -0.21 -0.04 2.71 2.61 1n8yC1 ASP 363 HB3 0.01 -0.09 0.14 -0.04 2.70 2.73 1n8yC1 PRO 364 HA 0.01 0.11 0.40 -0.51 4.44 4.46 1n8yC1 PRO 364 HB2 0.01 0.04 0.01 -0.04 2.28 2.31 1n8yC1 PRO 364 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1n8yC1 PRO 364 HG2 0.02 0.06 0.04 -0.04 2.03 2.10 1n8yC1 PRO 364 HG3 0.02 0.11 0.01 -0.04 2.03 2.13 1n8yC1 PRO 364 HD2 0.02 0.09 0.14 -0.04 3.68 3.88 1n8yC1 PRO 364 HD3 0.02 0.25 0.11 -0.04 3.65 3.99 1n8yC1 SER 365 H 0.01 -0.01 -0.52 -0.55 8.46 7.39 1n8yC1 SER 365 HA 0.01 0.23 0.65 -0.75 4.49 4.62 1n8yC1 SER 365 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 1n8yC1 SER 365 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 1n8yC1 SER 366 H 0.01 0.02 0.01 -0.55 8.46 7.96 1n8yC1 SER 366 HA 0.01 0.19 0.73 -0.75 4.49 4.66 1n8yC1 SER 366 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1n8yC1 SER 366 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.88 1n8yC1 GLY 367 H 0.01 0.08 -0.34 -0.55 8.43 7.64 1n8yC1 GLY 367 HA2 0.01 0.06 0.18 -0.51 4.01 3.75 1n8yC1 GLY 367 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 1n8yC1 ILE 368 H 0.01 0.09 -0.04 -0.55 8.25 7.76 1n8yC1 ILE 368 HA 0.01 0.05 0.34 -0.75 4.18 3.83 1n8yC1 ILE 368 HB 0.01 -0.10 0.15 -0.04 1.89 1.91 1n8yC1 ILE 368 HG12 0.01 0.08 -0.06 -0.04 1.49 1.48 1n8yC1 ILE 368 HG13 0.01 -0.08 0.03 -0.04 1.21 1.13 1n8yC1 ILE 368 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 1n8yC1 ILE 368 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1n8yC1 ALA 369 H 0.01 0.14 0.23 -0.55 8.40 8.23 1n8yC1 ALA 369 HA 0.02 0.11 0.48 -0.75 4.34 4.19 1n8yC1 ALA 369 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1n8yC1 PRO 370 HA 0.03 0.02 0.37 -0.51 4.44 4.35 1n8yC1 PRO 370 HB2 0.08 0.02 -0.19 -0.04 2.28 2.15 1n8yC1 PRO 370 HB3 0.07 0.16 -0.35 -0.04 2.02 1.86 1n8yC1 PRO 370 HG2 0.03 -0.05 0.03 -0.04 2.03 2.00 1n8yC1 PRO 370 HG3 0.04 0.11 -0.00 -0.04 2.03 2.14 1n8yC1 PRO 370 HD2 0.02 0.01 0.21 -0.04 3.68 3.89 1n8yC1 PRO 370 HD3 0.03 0.23 0.10 -0.04 3.65 3.96 1n8yC1 LEU 371 H -0.01 0.57 0.32 -0.55 8.37 8.71 1n8yC1 LEU 371 HA 0.04 -0.05 0.57 -0.75 4.35 4.17 1n8yC1 LEU 371 HB2 -0.11 0.04 0.16 -0.04 1.64 1.69 1n8yC1 LEU 371 HB3 -0.18 -0.02 0.02 -0.04 1.64 1.42 1n8yC1 LEU 371 HG 0.14 0.05 -0.28 -0.04 1.64 1.51 1n8yC1 LEU 371 HD13 0.08 -0.05 -0.23 -0.04 0.93 0.69 1n8yC1 LEU 371 HD23 0.02 0.00 -0.19 -0.04 0.89 0.69 1n8yC1 ARG 372 H 0.05 0.11 0.19 -0.55 8.46 8.25 1n8yC1 ARG 372 HA 0.04 0.24 0.71 -0.75 4.34 4.58 1n8yC1 ARG 372 HB2 0.01 -0.10 0.16 -0.04 1.90 1.93 1n8yC1 ARG 372 HB3 -0.00 -0.04 0.10 -0.04 1.80 1.82 1n8yC1 ARG 372 HG2 0.02 0.07 -0.01 -0.04 1.67 1.71 1n8yC1 ARG 372 HG3 0.03 0.13 0.06 -0.04 1.67 1.85 1n8yC1 ARG 372 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1n8yC1 ARG 372 HD3 0.01 0.05 0.02 -0.04 3.22 3.26 1n8yC1 PRO 373 HA -0.18 0.09 0.40 -0.51 4.44 4.24 1n8yC1 PRO 373 HB2 -0.11 0.05 -0.03 -0.04 2.28 2.14 1n8yC1 PRO 373 HB3 -0.23 0.05 0.06 -0.04 2.02 1.85 1n8yC1 PRO 373 HG2 -0.11 0.06 0.08 -0.04 2.03 2.02 1n8yC1 PRO 373 HG3 -0.23 0.01 0.11 -0.04 2.03 1.88 1n8yC1 PRO 373 HD2 -0.04 0.10 0.25 -0.04 3.68 3.94 1n8yC1 PRO 373 HD3 -0.05 0.29 0.25 -0.04 3.65 4.10 1n8yC1 GLU 374 H -0.04 0.10 -0.31 -0.55 8.60 7.80 1n8yC1 GLU 374 HA -0.04 0.11 0.40 -0.75 4.29 4.01 1n8yC1 GLU 374 HB2 -0.01 -0.00 -0.04 -0.04 2.09 2.00 1n8yC1 GLU 374 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1n8yC1 GLU 374 HG2 -0.02 0.06 0.00 -0.04 2.34 2.34 1n8yC1 GLU 374 HG3 -0.03 0.02 0.01 -0.04 2.34 2.29 1n8yC1 GLN 375 H 0.00 0.29 -0.19 -0.55 8.47 8.03 1n8yC1 GLN 375 HA -0.01 0.07 0.43 -0.75 4.36 4.10 1n8yC1 GLN 375 HB2 0.04 0.22 0.15 -0.04 2.15 2.52 1n8yC1 GLN 375 HB3 0.05 -0.02 -0.04 -0.04 2.02 1.96 1n8yC1 GLN 375 HG2 0.01 0.01 0.07 -0.04 2.40 2.45 1n8yC1 GLN 375 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 1n8yC1 GLN 375 HE21 0.02 0.04 0.07 -0.04 6.97 7.06 1n8yC1 GLN 375 HE22 0.01 0.05 0.07 -0.04 7.69 7.78 1n8yC1 LEU 376 H 0.01 0.29 -0.40 -0.55 8.37 7.73 1n8yC1 LEU 376 HA 0.23 0.03 0.36 -0.75 4.35 4.22 1n8yC1 LEU 376 HB2 -0.07 0.31 0.08 -0.04 1.64 1.92 1n8yC1 LEU 376 HB3 0.01 -0.04 0.04 -0.04 1.64 1.62 1n8yC1 LEU 376 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 1n8yC1 LEU 376 HD13 -0.76 -0.01 0.01 -0.04 0.93 0.13 1n8yC1 LEU 376 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 1n8yC1 GLN 377 H -0.02 0.44 -0.48 -0.55 8.47 7.86 1n8yC1 GLN 377 HA -0.00 0.09 0.44 -0.75 4.36 4.13 1n8yC1 GLN 377 HB2 -0.03 0.14 0.09 -0.04 2.15 2.31 1n8yC1 GLN 377 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.02 1n8yC1 GLN 377 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1n8yC1 GLN 377 HG3 -0.03 0.00 0.03 -0.04 2.39 2.36 1n8yC1 GLN 377 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 1n8yC1 GLN 377 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1n8yC1 VAL 378 H -0.11 0.44 -0.34 -0.55 8.24 7.68 1n8yC1 VAL 378 HA -0.10 0.00 0.49 -0.75 4.13 3.77 1n8yC1 VAL 378 HB -0.16 0.23 0.12 -0.04 2.12 2.26 1n8yC1 VAL 378 HG13 -0.59 0.01 -0.25 -0.04 0.97 0.10 1n8yC1 VAL 378 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.78 1n8yC1 PHE 379 H -0.09 0.40 -0.55 -0.55 8.34 7.54 1n8yC1 PHE 379 HA 0.07 0.17 0.81 -0.75 4.62 4.92 1n8yC1 PHE 379 HB2 -0.25 0.15 0.03 -0.04 3.15 3.04 1n8yC1 PHE 379 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 1n8yC1 PHE 379 HD2 0.03 0.14 0.04 -0.04 7.28 7.44 1n8yC1 PHE 379 HE2 -0.04 -0.05 -0.06 -0.04 7.38 7.19 1n8yC1 PHE 379 HZ 0.09 -0.08 -0.04 -0.04 7.32 7.25 1n8yC1 GLU 380 H 0.03 0.55 -0.10 -0.55 8.60 8.53 1n8yC1 GLU 380 HA 0.04 0.13 0.43 -0.75 4.29 4.13 1n8yC1 GLU 380 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 1n8yC1 GLU 380 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 1n8yC1 GLU 380 HG2 -0.00 -0.13 0.26 -0.04 2.34 2.43 1n8yC1 GLU 380 HG3 -0.00 0.07 0.17 -0.04 2.34 2.54 1n8yC1 THR 381 H 0.06 0.07 -0.55 -0.55 8.28 7.32 1n8yC1 THR 381 HA 0.03 0.07 0.41 -0.75 4.39 4.15 1n8yC1 THR 381 HB 0.07 0.17 -0.14 -0.04 4.32 4.37 1n8yC1 THR 381 HG23 0.04 -0.01 -0.36 -0.04 1.22 0.84 1n8yC1 LEU 382 H 0.15 0.38 -0.27 -0.55 8.37 8.08 1n8yC1 LEU 382 HA 0.11 0.06 0.23 -0.75 4.35 3.99 1n8yC1 LEU 382 HB2 0.31 0.08 0.18 -0.04 1.64 2.18 1n8yC1 LEU 382 HB3 0.22 -0.06 -0.00 -0.04 1.64 1.75 1n8yC1 LEU 382 HG 0.30 -0.02 -0.07 -0.04 1.64 1.81 1n8yC1 LEU 382 HD13 0.16 -0.03 -0.13 -0.04 0.93 0.88 1n8yC1 LEU 382 HD23 0.07 -0.05 -0.21 -0.04 0.89 0.66 1n8yC1 GLU 383 H 0.03 0.48 0.40 -0.55 8.60 8.97 1n8yC1 GLU 383 HA 0.00 0.37 1.00 -0.75 4.29 4.91 1n8yC1 GLU 383 HB2 -0.00 0.00 0.19 -0.04 2.09 2.24 1n8yC1 GLU 383 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.03 1n8yC1 GLU 383 HG2 0.01 0.17 -0.06 -0.04 2.34 2.41 1n8yC1 GLU 383 HG3 0.02 0.18 0.02 -0.04 2.34 2.52 1n8yC1 GLU 384 H -0.01 0.31 0.33 -0.55 8.60 8.67 1n8yC1 GLU 384 HA -0.05 0.24 1.07 -0.75 4.29 4.80 1n8yC1 GLU 384 HB2 -0.06 0.09 -0.11 -0.04 2.09 1.97 1n8yC1 GLU 384 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.91 1n8yC1 GLU 384 HG2 -0.16 -0.12 -0.49 -0.04 2.34 1.53 1n8yC1 GLU 384 HG3 -0.09 0.08 -0.08 -0.04 2.34 2.21 1n8yC1 ILE 385 H -0.08 0.66 0.35 -0.55 8.25 8.64 1n8yC1 ILE 385 HA -0.11 0.17 0.97 -0.75 4.18 4.46 1n8yC1 ILE 385 HB -0.09 0.07 0.23 -0.04 1.89 2.06 1n8yC1 ILE 385 HG12 -0.11 -0.01 -0.04 -0.04 1.49 1.30 1n8yC1 ILE 385 HG13 -0.08 -0.01 -0.34 -0.04 1.21 0.73 1n8yC1 ILE 385 HG23 -0.11 0.03 -0.23 -0.04 0.93 0.59 1n8yC1 ILE 385 HD13 -0.23 0.00 -0.09 -0.04 0.88 0.52 1n8yC1 THR 386 H -0.15 0.57 0.37 -0.55 8.28 8.51 1n8yC1 THR 386 HA -0.10 0.11 0.76 -0.75 4.39 4.41 1n8yC1 THR 386 HB -0.08 0.07 0.16 -0.04 4.32 4.44 1n8yC1 THR 386 HG23 -0.41 0.08 0.03 -0.04 1.22 0.89 1n8yC1 GLY 387 H -0.08 0.35 0.01 -0.55 8.43 8.17 1n8yC1 GLY 387 HA2 0.02 -0.05 0.68 -0.51 4.01 4.16 1n8yC1 GLY 387 HA3 -0.09 -0.04 0.16 -0.51 4.01 3.53 1n8yC1 TYR 388 H -0.43 0.04 0.08 -0.55 8.29 7.43 1n8yC1 TYR 388 HA 0.01 0.33 1.12 -0.75 4.56 5.26 1n8yC1 TYR 388 HB2 0.09 0.11 0.07 -0.04 3.06 3.29 1n8yC1 TYR 388 HB3 0.07 0.13 0.10 -0.04 2.98 3.24 1n8yC1 TYR 388 HD2 0.09 0.11 -0.62 -0.04 7.15 6.69 1n8yC1 TYR 388 HE2 0.04 0.01 -0.24 -0.04 6.85 6.62 1n8yC1 LEU 389 H 0.13 0.66 0.34 -0.55 8.37 8.95 1n8yC1 LEU 389 HA -0.01 0.22 1.06 -0.75 4.35 4.87 1n8yC1 LEU 389 HB2 -0.19 0.01 0.11 -0.04 1.64 1.53 1n8yC1 LEU 389 HB3 -0.08 0.02 0.26 -0.04 1.64 1.80 1n8yC1 LEU 389 HG -0.17 -0.03 -0.19 -0.04 1.64 1.20 1n8yC1 LEU 389 HD13 -0.37 0.01 -0.00 -0.04 0.93 0.53 1n8yC1 LEU 389 HD23 -0.54 0.01 -0.03 -0.04 0.89 0.29 1n8yC1 TYR 390 H 0.22 0.61 0.35 -0.55 8.29 8.92 1n8yC1 TYR 390 HA 0.00 0.14 1.11 -0.75 4.56 5.07 1n8yC1 TYR 390 HB2 0.13 0.01 -0.14 -0.04 3.06 3.02 1n8yC1 TYR 390 HB3 0.15 -0.05 0.23 -0.04 2.98 3.27 1n8yC1 TYR 390 HD2 -0.29 -0.07 -0.13 -0.04 7.15 6.62 1n8yC1 TYR 390 HE2 -0.28 -0.03 -0.10 -0.04 6.85 6.40 1n8yC1 ILE 391 H -0.37 0.78 0.30 -0.55 8.25 8.41 1n8yC1 ILE 391 HA 0.21 0.09 1.23 -0.75 4.18 4.95 1n8yC1 ILE 391 HB -0.17 0.01 0.27 -0.04 1.89 1.96 1n8yC1 ILE 391 HG12 0.20 0.01 -0.17 -0.04 1.49 1.49 1n8yC1 ILE 391 HG13 -0.09 -0.01 -0.27 -0.04 1.21 0.81 1n8yC1 ILE 391 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1n8yC1 ILE 391 HD13 -0.52 0.00 -0.04 -0.04 0.88 0.28 1n8yC1 SER 392 H 0.19 0.69 0.46 -0.55 8.46 9.25 1n8yC1 SER 392 HA -0.09 0.19 0.84 -0.75 4.49 4.68 1n8yC1 SER 392 HB2 0.13 -0.06 -0.08 -0.04 3.95 3.90 1n8yC1 SER 392 HB3 0.24 -0.06 0.14 -0.04 3.93 4.21 1n8yC1 ALA 393 H 0.32 0.28 0.20 -0.55 8.40 8.65 1n8yC1 ALA 393 HA 0.18 0.20 0.29 -0.75 4.34 4.26 1n8yC1 ALA 393 HB3 0.34 0.02 -0.20 -0.04 1.41 1.52 1n8yC1 TRP 394 H 0.12 0.35 0.10 -0.55 7.97 8.00 1n8yC1 TRP 394 HA -0.47 0.11 0.46 -0.75 4.62 3.96 1n8yC1 TRP 394 HB2 -0.04 0.03 -0.33 -0.04 3.23 2.84 1n8yC1 TRP 394 HB3 -0.09 -0.05 -0.08 -0.04 3.23 2.97 1n8yC1 TRP 394 HD1 -0.08 0.18 -0.11 -0.04 7.22 7.17 1n8yC1 TRP 394 HE1 -0.08 0.22 -0.01 -0.04 10.20 10.28 1n8yC1 TRP 394 HE3 -0.03 0.11 0.15 -0.04 7.59 7.78 1n8yC1 TRP 394 HZ2 -0.18 -0.10 -0.00 -0.04 7.44 7.12 1n8yC1 TRP 394 HZ3 -1.07 -0.03 -0.01 -0.04 7.13 5.98 1n8yC1 TRP 394 HH2 -0.52 0.01 -0.04 -0.04 7.19 6.61 1n8yC1 PRO 395 HA -0.40 0.07 0.53 -0.51 4.44 4.12 1n8yC1 PRO 395 HB2 -0.45 -0.11 0.08 -0.04 2.28 1.76 1n8yC1 PRO 395 HB3 -0.38 0.06 0.15 -0.04 2.02 1.81 1n8yC1 PRO 395 HG2 -0.84 0.02 0.09 -0.04 2.03 1.26 1n8yC1 PRO 395 HG3 -0.99 0.13 0.06 -0.04 2.03 1.18 1n8yC1 PRO 395 HD2 -2.37 0.14 0.18 -0.04 3.68 1.59 1n8yC1 PRO 395 HD3 -2.08 0.14 0.13 -0.04 3.65 1.79 1n8yC1 ASP 396 H -0.11 0.15 0.22 -0.55 8.40 8.10 1n8yC1 ASP 396 HA 0.02 0.16 0.47 -0.75 4.63 4.53 1n8yC1 ASP 396 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 1n8yC1 ASP 396 HB3 0.01 0.03 0.14 -0.04 2.70 2.83 1n8yC1 SER 397 H -0.11 -0.02 -0.25 -0.55 8.46 7.54 1n8yC1 SER 397 HA -0.03 0.15 0.48 -0.75 4.49 4.34 1n8yC1 SER 397 HB2 -0.05 0.03 0.08 -0.04 3.95 3.96 1n8yC1 SER 397 HB3 -0.06 -0.00 0.05 -0.04 3.93 3.89 1n8yC1 LEU 398 H -0.12 0.22 -0.47 -0.55 8.37 7.47 1n8yC1 LEU 398 HA 0.02 0.06 0.84 -0.75 4.35 4.51 1n8yC1 LEU 398 HB2 -0.25 0.09 0.14 -0.04 1.64 1.58 1n8yC1 LEU 398 HB3 0.22 0.08 0.08 -0.04 1.64 1.97 1n8yC1 LEU 398 HG -0.31 -0.12 -0.05 -0.04 1.64 1.13 1n8yC1 LEU 398 HD13 -0.42 0.00 0.02 -0.04 0.93 0.49 1n8yC1 LEU 398 HD23 -0.07 0.02 -0.16 -0.04 0.89 0.64 1n8yC1 ARG 399 H 0.07 0.17 0.08 -0.55 8.46 8.22 1n8yC1 ARG 399 HA 0.18 0.19 0.42 -0.75 4.34 4.38 1n8yC1 ARG 399 HB2 0.03 -0.01 0.08 -0.04 1.90 1.95 1n8yC1 ARG 399 HB3 0.05 -0.07 0.08 -0.04 1.80 1.82 1n8yC1 ARG 399 HG2 -0.00 0.07 0.01 -0.04 1.67 1.70 1n8yC1 ARG 399 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 1n8yC1 ARG 399 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.09 1n8yC1 ARG 399 HD3 -0.23 -0.03 0.01 -0.04 3.22 2.93 1n8yC1 ASP 400 H 0.17 0.07 -0.22 -0.55 8.40 7.87 1n8yC1 ASP 400 HA 0.08 0.32 0.52 -0.75 4.63 4.79 1n8yC1 ASP 400 HB2 0.04 0.04 -0.41 -0.04 2.71 2.34 1n8yC1 ASP 400 HB3 0.06 0.01 -0.32 -0.04 2.70 2.41 1n8yC1 LEU 401 H -0.03 0.72 0.11 -0.55 8.37 8.63 1n8yC1 LEU 401 HA -0.18 0.09 0.61 -0.75 4.35 4.12 1n8yC1 LEU 401 HB2 -0.11 0.14 0.11 -0.04 1.64 1.74 1n8yC1 LEU 401 HB3 -0.17 -0.06 0.14 -0.04 1.64 1.52 1n8yC1 LEU 401 HG -0.21 0.05 0.08 -0.04 1.64 1.52 1n8yC1 LEU 401 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.68 1n8yC1 LEU 401 HD23 -1.00 -0.01 -0.12 -0.04 0.89 -0.29 1n8yC1 SER 402 H 0.06 0.06 -0.71 -0.55 8.46 7.32 1n8yC1 SER 402 HA -0.02 0.17 0.18 -0.75 4.49 4.07 1n8yC1 SER 402 HB2 0.04 -0.05 -0.06 -0.04 3.95 3.85 1n8yC1 SER 402 HB3 0.01 0.05 -0.14 -0.04 3.93 3.81 1n8yC1 VAL 403 H 0.10 0.09 -0.34 -0.55 8.24 7.53 1n8yC1 VAL 403 HA -0.04 0.09 0.55 -0.75 4.13 3.97 1n8yC1 VAL 403 HB -0.07 0.10 -0.01 -0.04 2.12 2.10 1n8yC1 VAL 403 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1n8yC1 VAL 403 HG23 -0.32 -0.01 -0.14 -0.04 0.95 0.44 1n8yC1 PHE 404 H -0.03 0.70 -0.21 -0.55 8.34 8.25 1n8yC1 PHE 404 HA -0.01 0.27 0.84 -0.75 4.62 4.98 1n8yC1 PHE 404 HB2 -0.17 0.07 0.06 -0.04 3.15 3.08 1n8yC1 PHE 404 HB3 -0.12 -0.02 0.15 -0.04 3.06 3.02 1n8yC1 PHE 404 HD2 -0.19 0.08 -0.02 -0.04 7.28 7.11 1n8yC1 PHE 404 HE2 -0.61 -0.03 -0.06 -0.04 7.38 6.64 1n8yC1 PHE 404 HZ -0.33 -0.07 -0.07 -0.04 7.32 6.81 1n8yC1 GLN 405 H -0.01 0.48 -0.36 -0.55 8.47 8.04 1n8yC1 GLN 405 HA -0.11 -0.02 0.41 -0.75 4.36 3.88 1n8yC1 GLN 405 HB2 -0.03 0.26 0.17 -0.04 2.15 2.51 1n8yC1 GLN 405 HB3 -0.03 0.04 -0.14 -0.04 2.02 1.84 1n8yC1 GLN 405 HG2 -0.06 0.02 0.06 -0.04 2.40 2.37 1n8yC1 GLN 405 HG3 -0.06 -0.04 0.14 -0.04 2.39 2.39 1n8yC1 GLN 405 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.83 1n8yC1 GLN 405 HE22 -0.03 -0.05 0.03 -0.04 7.69 7.59 1n8yC1 ASN 406 H 0.01 0.12 -0.39 -0.55 8.53 7.71 1n8yC1 ASN 406 HA -0.05 0.17 0.81 -0.75 4.76 4.94 1n8yC1 ASN 406 HB2 0.02 0.19 -0.07 -0.04 2.88 2.97 1n8yC1 ASN 406 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.77 1n8yC1 ASN 406 HD21 -0.01 -0.14 -0.04 -0.04 7.03 6.80 1n8yC1 ASN 406 HD22 0.01 0.46 0.07 -0.04 7.74 8.23 1n8yC1 LEU 407 H -0.01 0.22 -0.28 -0.55 8.37 7.76 1n8yC1 LEU 407 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1n8yC1 LEU 407 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 1n8yC1 LEU 407 HB3 -0.07 0.09 0.07 -0.04 1.64 1.69 1n8yC1 LEU 407 HG -0.11 0.01 -0.45 -0.04 1.64 1.06 1n8yC1 LEU 407 HD13 -0.07 -0.00 -0.28 -0.04 0.93 0.54 1n8yC1 LEU 407 HD23 -0.27 -0.03 -0.11 -0.04 0.89 0.44 1n8yC1 ARG 408 H -0.04 0.75 0.42 -0.55 8.46 9.04 1n8yC1 ARG 408 HA -0.07 0.36 0.61 -0.75 4.34 4.48 1n8yC1 ARG 408 HB2 -0.03 -0.01 0.18 -0.04 1.90 2.00 1n8yC1 ARG 408 HB3 -0.03 -0.05 0.13 -0.04 1.80 1.81 1n8yC1 ARG 408 HG2 -0.04 0.05 -0.07 -0.04 1.67 1.57 1n8yC1 ARG 408 HG3 -0.03 0.11 0.24 -0.04 1.67 1.95 1n8yC1 ARG 408 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1n8yC1 ARG 408 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.18 1n8yC1 ILE 409 H -0.05 0.28 0.27 -0.55 8.25 8.20 1n8yC1 ILE 409 HA -0.01 0.30 0.97 -0.75 4.18 4.70 1n8yC1 ILE 409 HB -0.03 -0.15 -0.03 -0.04 1.89 1.64 1n8yC1 ILE 409 HG12 -0.01 0.10 -0.15 -0.04 1.49 1.38 1n8yC1 ILE 409 HG13 -0.03 -0.05 -0.02 -0.04 1.21 1.08 1n8yC1 ILE 409 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1n8yC1 ILE 409 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.75 1n8yC1 ILE 410 H 0.01 0.70 0.31 -0.55 8.25 8.73 1n8yC1 ILE 410 HA -0.04 0.11 0.83 -0.75 4.18 4.33 1n8yC1 ILE 410 HB 0.04 0.01 0.28 -0.04 1.89 2.18 1n8yC1 ILE 410 HG12 -0.09 -0.05 0.03 -0.04 1.49 1.34 1n8yC1 ILE 410 HG13 -0.06 -0.01 -0.24 -0.04 1.21 0.86 1n8yC1 ILE 410 HG23 0.03 0.03 0.09 -0.04 0.93 1.04 1n8yC1 ILE 410 HD13 -0.04 0.00 0.02 -0.04 0.88 0.83 1n8yC1 ARG 411 H -0.03 0.76 0.24 -0.55 8.46 8.88 1n8yC1 ARG 411 HA 0.02 0.01 0.60 -0.75 4.34 4.21 1n8yC1 ARG 411 HB2 -0.04 0.07 0.36 -0.04 1.90 2.24 1n8yC1 ARG 411 HB3 -0.04 0.03 0.10 -0.04 1.80 1.85 1n8yC1 ARG 411 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1n8yC1 ARG 411 HG3 -0.08 -0.06 0.02 -0.04 1.67 1.51 1n8yC1 ARG 411 HD2 -0.09 0.01 0.03 -0.04 3.22 3.13 1n8yC1 ARG 411 HD3 -0.08 0.03 0.03 -0.04 3.22 3.16 1n8yC1 GLY 412 H 0.03 0.39 -0.09 -0.55 8.43 8.21 1n8yC1 GLY 412 HA2 0.10 0.10 0.16 -0.51 4.01 3.86 1n8yC1 GLY 412 HA3 0.07 0.10 0.30 -0.51 4.01 3.96 1n8yC1 ARG 413 H -0.00 0.55 0.06 -0.55 8.46 8.52 1n8yC1 ARG 413 HA -0.05 0.13 0.48 -0.75 4.34 4.15 1n8yC1 ARG 413 HB2 -0.02 0.02 0.09 -0.04 1.90 1.94 1n8yC1 ARG 413 HB3 -0.06 -0.08 0.08 -0.04 1.80 1.70 1n8yC1 ARG 413 HG2 -0.14 0.09 0.02 -0.04 1.67 1.60 1n8yC1 ARG 413 HG3 -0.07 -0.05 0.03 -0.04 1.67 1.54 1n8yC1 ARG 413 HD2 -0.05 -0.09 0.09 -0.04 3.22 3.13 1n8yC1 ARG 413 HD3 -0.15 -0.02 0.19 -0.04 3.22 3.19 1n8yC1 ILE 414 H 0.07 0.16 -0.16 -0.55 8.25 7.77 1n8yC1 ILE 414 HA 0.08 0.16 0.53 -0.75 4.18 4.20 1n8yC1 ILE 414 HB 0.12 -0.17 -0.06 -0.04 1.89 1.74 1n8yC1 ILE 414 HG12 0.07 0.03 -0.09 -0.04 1.49 1.46 1n8yC1 ILE 414 HG13 0.06 0.18 -0.24 -0.04 1.21 1.16 1n8yC1 ILE 414 HG23 0.20 0.00 -0.14 -0.04 0.93 0.96 1n8yC1 ILE 414 HD13 0.04 -0.02 -0.22 -0.04 0.88 0.63 1n8yC1 LEU 415 H 0.09 0.20 -0.04 -0.55 8.37 8.07 1n8yC1 LEU 415 HA 0.14 0.25 0.75 -0.75 4.35 4.74 1n8yC1 LEU 415 HB2 -0.03 -0.07 -0.39 -0.04 1.64 1.11 1n8yC1 LEU 415 HB3 -0.03 -0.09 -0.56 -0.04 1.64 0.91 1n8yC1 LEU 415 HG 0.05 0.06 -0.84 -0.04 1.64 0.88 1n8yC1 LEU 415 HD13 -0.03 0.02 -0.32 -0.04 0.93 0.56 1n8yC1 LEU 415 HD23 0.05 0.01 -0.40 -0.04 0.89 0.51 1n8yC1 HIS 416 H -0.39 0.56 0.12 -0.55 8.41 8.16 1n8yC1 HIS 416 HA -0.53 0.06 0.40 -0.75 4.63 3.80 1n8yC1 HIS 416 HB2 -0.96 0.06 0.05 -0.04 3.26 2.37 1n8yC1 HIS 416 HB3 -0.11 0.02 0.10 -0.04 3.20 3.17 1n8yC1 HIS 416 HD2 0.10 -0.03 -0.17 -0.04 6.97 6.83 1n8yC1 HIS 416 HE1 -0.41 0.02 -0.03 -0.04 7.75 7.29 1n8yC1 ASP 417 H -0.64 0.18 0.19 -0.55 8.40 7.58 1n8yC1 ASP 417 HA -0.20 0.25 0.31 -0.75 4.63 4.23 1n8yC1 ASP 417 HB2 0.04 0.08 0.00 -0.04 2.71 2.79 1n8yC1 ASP 417 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.73 1n8yC1 GLY 418 H -0.11 0.61 -0.40 -0.55 8.43 7.98 1n8yC1 GLY 418 HA2 -0.04 0.04 0.19 -0.51 4.01 3.69 1n8yC1 GLY 418 HA3 -0.05 -0.12 0.32 -0.51 4.01 3.66 1n8yC1 ALA 419 H -0.14 0.45 -0.60 -0.55 8.40 7.57 1n8yC1 ALA 419 HA -0.26 0.34 1.01 -0.75 4.34 4.67 1n8yC1 ALA 419 HB3 -0.59 -0.02 -0.06 -0.04 1.41 0.70 1n8yC1 TYR 420 H -0.04 0.39 0.06 -0.55 8.29 8.14 1n8yC1 TYR 420 HA -0.02 0.17 0.86 -0.75 4.56 4.82 1n8yC1 TYR 420 HB2 0.07 -0.09 0.04 -0.04 3.06 3.04 1n8yC1 TYR 420 HB3 0.01 0.07 -0.19 -0.04 2.98 2.83 1n8yC1 TYR 420 HD2 0.00 0.08 -0.23 -0.04 7.15 6.96 1n8yC1 TYR 420 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.66 1n8yC1 SER 421 H 0.10 0.59 0.28 -0.55 8.46 8.89 1n8yC1 SER 421 HA 0.18 0.04 0.77 -0.75 4.49 4.72 1n8yC1 SER 421 HB2 0.11 -0.06 0.13 -0.04 3.95 4.10 1n8yC1 SER 421 HB3 0.09 0.16 0.11 -0.04 3.93 4.24 1n8yC1 LEU 422 H 0.14 0.31 0.02 -0.55 8.37 8.30 1n8yC1 LEU 422 HA 0.07 0.26 0.90 -0.75 4.35 4.82 1n8yC1 LEU 422 HB2 0.10 0.10 -0.07 -0.04 1.64 1.73 1n8yC1 LEU 422 HB3 0.09 -0.06 0.16 -0.04 1.64 1.79 1n8yC1 LEU 422 HG 0.02 -0.07 -0.23 -0.04 1.64 1.32 1n8yC1 LEU 422 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 1n8yC1 LEU 422 HD23 0.25 0.00 -0.07 -0.04 0.89 1.03 1n8yC1 THR 423 H -0.02 0.63 0.37 -0.55 8.28 8.72 1n8yC1 THR 423 HA -0.13 0.35 1.01 -0.75 4.39 4.87 1n8yC1 THR 423 HB -0.43 -0.12 0.18 -0.04 4.32 3.90 1n8yC1 THR 423 HG23 -0.28 -0.00 -0.11 -0.04 1.22 0.79 1n8yC1 LEU 424 H -0.10 0.67 0.35 -0.55 8.37 8.74 1n8yC1 LEU 424 HA -0.18 0.29 0.88 -0.75 4.35 4.59 1n8yC1 LEU 424 HB2 -0.06 -0.07 0.15 -0.04 1.64 1.62 1n8yC1 LEU 424 HB3 -0.12 -0.01 0.07 -0.04 1.64 1.54 1n8yC1 LEU 424 HG -0.07 -0.08 -0.42 -0.04 1.64 1.03 1n8yC1 LEU 424 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1n8yC1 LEU 424 HD23 -0.18 0.06 -0.01 -0.04 0.89 0.73 1n8yC1 GLN 425 H -0.14 0.60 0.26 -0.55 8.47 8.64 1n8yC1 GLN 425 HA -0.16 0.35 1.06 -0.75 4.36 4.86 1n8yC1 GLN 425 HB2 0.12 -0.03 -0.16 -0.04 2.15 2.04 1n8yC1 GLN 425 HB3 -0.15 -0.00 -0.00 -0.04 2.02 1.83 1n8yC1 GLN 425 HG2 -0.10 0.07 -0.33 -0.04 2.40 1.99 1n8yC1 GLN 425 HG3 -0.36 -0.01 -0.07 -0.04 2.39 1.90 1n8yC1 GLN 425 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.97 1n8yC1 GLN 425 HE22 0.02 0.04 -0.04 -0.04 7.69 7.68 1n8yC1 GLY 426 H -0.24 0.36 0.18 -0.55 8.43 8.18 1n8yC1 GLY 426 HA2 -0.12 0.35 0.49 -0.51 4.01 4.22 1n8yC1 GLY 426 HA3 -0.09 -0.03 0.39 -0.51 4.01 3.78 1n8yC1 LEU 427 H -0.06 0.01 -0.32 -0.55 8.37 7.45 1n8yC1 LEU 427 HA 0.04 0.18 0.70 -0.75 4.35 4.52 1n8yC1 LEU 427 HB2 -0.02 -0.03 -0.13 -0.04 1.64 1.43 1n8yC1 LEU 427 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 1n8yC1 LEU 427 HG -0.06 -0.03 -0.35 -0.04 1.64 1.16 1n8yC1 LEU 427 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.63 1n8yC1 LEU 427 HD23 0.09 0.03 -0.52 -0.04 0.89 0.45 1n8yC1 GLY 428 H 0.09 0.18 0.06 -0.55 8.43 8.22 1n8yC1 GLY 428 HA2 0.11 0.11 0.71 -0.51 4.01 4.43 1n8yC1 GLY 428 HA3 0.13 0.03 0.32 -0.51 4.01 3.97 1n8yC1 ILE 429 H 0.07 -0.05 -0.33 -0.55 8.25 7.38 1n8yC1 ILE 429 HA 0.19 0.13 0.29 -0.75 4.18 4.03 1n8yC1 ILE 429 HB 0.08 0.24 -0.01 -0.04 1.89 2.15 1n8yC1 ILE 429 HG12 -0.02 -0.13 -0.12 -0.04 1.49 1.17 1n8yC1 ILE 429 HG13 0.02 -0.03 -0.18 -0.04 1.21 0.98 1n8yC1 ILE 429 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.67 1n8yC1 ILE 429 HD13 -0.06 0.04 -0.14 -0.04 0.88 0.68 1n8yC1 HIS 430 H 0.30 0.50 0.35 -0.55 8.41 9.02 1n8yC1 HIS 430 HA 0.14 0.38 0.71 -0.75 4.63 5.11 1n8yC1 HIS 430 HB2 0.10 -0.03 0.14 -0.04 3.26 3.42 1n8yC1 HIS 430 HB3 0.14 -0.06 0.07 -0.04 3.20 3.30 1n8yC1 HIS 430 HD2 0.05 0.04 0.07 -0.04 6.97 7.09 1n8yC1 HIS 430 HE1 -0.11 -0.04 0.02 -0.04 7.75 7.57 1n8yC1 SER 431 H 0.19 0.34 0.24 -0.55 8.46 8.68 1n8yC1 SER 431 HA 0.32 0.31 0.54 -0.75 4.49 4.91 1n8yC1 SER 431 HB2 -0.04 0.02 0.28 -0.04 3.95 4.17 1n8yC1 SER 431 HB3 0.11 0.02 -0.01 -0.04 3.93 4.01 1n8yC1 LEU 432 H 0.18 0.43 0.24 -0.55 8.37 8.67 1n8yC1 LEU 432 HA 0.08 0.11 0.77 -0.75 4.35 4.56 1n8yC1 LEU 432 HB2 0.46 0.17 0.24 -0.04 1.64 2.47 1n8yC1 LEU 432 HB3 0.30 -0.08 0.06 -0.04 1.64 1.88 1n8yC1 LEU 432 HG 0.23 0.02 -0.14 -0.04 1.64 1.71 1n8yC1 LEU 432 HD13 0.42 0.04 0.04 -0.04 0.93 1.38 1n8yC1 LEU 432 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.90 1n8yC1 GLY 433 H 0.16 0.75 0.17 -0.55 8.43 8.96 1n8yC1 GLY 433 HA2 0.00 0.06 0.19 -0.51 4.01 3.76 1n8yC1 GLY 433 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.75 1n8yC1 LEU 434 H -0.16 0.04 -0.69 -0.55 8.37 7.01 1n8yC1 LEU 434 HA -0.39 0.15 0.29 -0.75 4.35 3.64 1n8yC1 LEU 434 HB2 -1.39 -0.00 0.07 -0.04 1.64 0.27 1n8yC1 LEU 434 HB3 -0.80 0.08 0.10 -0.04 1.64 0.97 1n8yC1 LEU 434 HG -0.15 -0.07 -0.09 -0.04 1.64 1.29 1n8yC1 LEU 434 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 1n8yC1 LEU 434 HD23 -0.16 0.01 -0.10 -0.04 0.89 0.61 1n8yC1 ARG 435 H -0.38 0.60 0.18 -0.55 8.46 8.31 1n8yC1 ARG 435 HA -0.78 0.00 -0.02 -0.75 4.34 2.79 1n8yC1 ARG 435 HB2 -0.08 -0.16 -0.03 -0.04 1.90 1.59 1n8yC1 ARG 435 HB3 -0.17 0.03 0.15 -0.04 1.80 1.78 1n8yC1 ARG 435 HG2 -0.06 0.08 -0.01 -0.04 1.67 1.63 1n8yC1 ARG 435 HG3 -0.02 0.14 0.07 -0.04 1.67 1.83 1n8yC1 ARG 435 HD2 -0.10 0.18 -0.02 -0.04 3.22 3.24 1n8yC1 ARG 435 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.06 1n8yC1 SER 436 H -0.38 0.04 -0.35 -0.55 8.46 7.22 1n8yC1 SER 436 HA -0.12 0.17 0.82 -0.75 4.49 4.61 1n8yC1 SER 436 HB2 -0.13 0.00 -0.41 -0.04 3.95 3.37 1n8yC1 SER 436 HB3 -0.08 -0.06 -0.12 -0.04 3.93 3.62 1n8yC1 LEU 437 H -0.62 0.27 -0.13 -0.55 8.37 7.35 1n8yC1 LEU 437 HA -0.16 0.04 0.27 -0.75 4.35 3.76 1n8yC1 LEU 437 HB2 -0.56 -0.06 0.05 -0.04 1.64 1.04 1n8yC1 LEU 437 HB3 -0.57 -0.02 0.08 -0.04 1.64 1.09 1n8yC1 LEU 437 HG 0.03 -0.02 -0.33 -0.04 1.64 1.27 1n8yC1 LEU 437 HD13 -0.07 0.02 -0.27 -0.04 0.93 0.57 1n8yC1 LEU 437 HD23 0.03 -0.04 -0.11 -0.04 0.89 0.72 1n8yC1 ARG 438 H -0.04 0.67 0.47 -0.55 8.46 9.02 1n8yC1 ARG 438 HA 0.02 0.18 1.08 -0.75 4.34 4.87 1n8yC1 ARG 438 HB2 -0.01 0.13 0.12 -0.04 1.90 2.10 1n8yC1 ARG 438 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 1n8yC1 ARG 438 HG2 -0.00 -0.06 0.06 -0.04 1.67 1.62 1n8yC1 ARG 438 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1n8yC1 ARG 438 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1n8yC1 ARG 438 HD3 0.00 -0.10 -0.00 -0.04 3.22 3.08 1n8yC1 GLU 439 H 0.01 0.16 0.19 -0.55 8.60 8.41 1n8yC1 GLU 439 HA 0.04 0.38 1.02 -0.75 4.29 4.97 1n8yC1 GLU 439 HB2 0.05 0.11 -0.16 -0.04 2.09 2.04 1n8yC1 GLU 439 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 1n8yC1 GLU 439 HG2 0.08 -0.19 -0.27 -0.04 2.34 1.93 1n8yC1 GLU 439 HG3 0.11 0.21 -0.31 -0.04 2.34 2.32 1n8yC1 LEU 440 H 0.10 0.68 0.04 -0.55 8.37 8.65 1n8yC1 LEU 440 HA 0.11 0.15 0.83 -0.75 4.35 4.69 1n8yC1 LEU 440 HB2 0.31 -0.02 -0.05 -0.04 1.64 1.85 1n8yC1 LEU 440 HB3 0.21 0.07 -0.06 -0.04 1.64 1.82 1n8yC1 LEU 440 HG 0.17 -0.03 -0.28 -0.04 1.64 1.45 1n8yC1 LEU 440 HD13 0.35 -0.02 -0.15 -0.04 0.93 1.07 1n8yC1 LEU 440 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 1n8yC1 GLY 441 H 0.09 0.72 0.24 -0.55 8.43 8.94 1n8yC1 GLY 441 HA2 0.22 -0.02 0.22 -0.51 4.01 3.91 1n8yC1 GLY 441 HA3 0.12 0.02 0.42 -0.51 4.01 4.05 1n8yC1 SER 442 H 0.10 0.23 -0.12 -0.55 8.46 8.12 1n8yC1 SER 442 HA 0.09 0.01 0.25 -0.75 4.49 4.07 1n8yC1 SER 442 HB2 0.06 -0.18 0.15 -0.04 3.95 3.93 1n8yC1 SER 442 HB3 0.11 0.16 0.10 -0.04 3.93 4.26 1n8yC1 GLY 443 H -0.00 0.08 0.08 -0.55 8.43 8.03 1n8yC1 GLY 443 HA2 -0.09 0.13 0.36 -0.51 4.01 3.91 1n8yC1 GLY 443 HA3 -0.01 0.01 0.47 -0.51 4.01 3.97 1n8yC1 LEU 444 H -0.14 0.49 0.45 -0.55 8.37 8.63 1n8yC1 LEU 444 HA -0.14 0.14 0.83 -0.75 4.35 4.42 1n8yC1 LEU 444 HB2 -0.14 -0.12 -0.02 -0.04 1.64 1.32 1n8yC1 LEU 444 HB3 -0.08 0.08 0.12 -0.04 1.64 1.73 1n8yC1 LEU 444 HG -0.27 0.09 0.06 -0.04 1.64 1.47 1n8yC1 LEU 444 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.59 1n8yC1 LEU 444 HD23 -0.27 0.05 0.02 -0.04 0.89 0.65 1n8yC1 ALA 445 H -0.01 0.57 0.44 -0.55 8.40 8.84 1n8yC1 ALA 445 HA 0.05 0.25 1.03 -0.75 4.34 4.92 1n8yC1 ALA 445 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.32 1n8yC1 LEU 446 H -0.07 0.74 0.38 -0.55 8.37 8.87 1n8yC1 LEU 446 HA -0.14 0.25 0.99 -0.75 4.35 4.69 1n8yC1 LEU 446 HB2 -0.34 0.02 -0.10 -0.04 1.64 1.17 1n8yC1 LEU 446 HB3 -0.41 -0.02 0.17 -0.04 1.64 1.34 1n8yC1 LEU 446 HG -0.42 -0.00 -0.31 -0.04 1.64 0.87 1n8yC1 LEU 446 HD13 -0.38 0.04 -0.14 -0.04 0.93 0.40 1n8yC1 LEU 446 HD23 -0.79 -0.02 -0.11 -0.04 0.89 -0.07 1n8yC1 ILE 447 H -0.09 0.70 0.28 -0.55 8.25 8.59 1n8yC1 ILE 447 HA -0.01 0.28 1.02 -0.75 4.18 4.72 1n8yC1 ILE 447 HB -0.10 -0.01 0.10 -0.04 1.89 1.84 1n8yC1 ILE 447 HG12 -0.03 0.01 -0.07 -0.04 1.49 1.36 1n8yC1 ILE 447 HG13 -0.15 -0.08 -0.60 -0.04 1.21 0.34 1n8yC1 ILE 447 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1n8yC1 ILE 447 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.61 1n8yC1 HIS 448 H 0.14 0.68 0.37 -0.55 8.41 9.06 1n8yC1 HIS 448 HA -0.02 0.25 0.94 -0.75 4.63 5.05 1n8yC1 HIS 448 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 1n8yC1 HIS 448 HB3 -0.06 -0.01 -0.37 -0.04 3.20 2.72 1n8yC1 HIS 448 HD2 -0.13 0.15 -0.05 -0.04 6.97 6.90 1n8yC1 HIS 448 HE1 -0.06 0.20 -0.27 -0.04 7.75 7.58 1n8yC1 ARG 449 H -0.05 0.36 0.21 -0.55 8.46 8.43 1n8yC1 ARG 449 HA -0.11 0.15 0.38 -0.75 4.34 4.01 1n8yC1 ARG 449 HB2 -0.35 -0.08 0.16 -0.04 1.90 1.59 1n8yC1 ARG 449 HB3 -0.17 0.04 0.26 -0.04 1.80 1.89 1n8yC1 ARG 449 HG2 -0.13 0.00 0.02 -0.04 1.67 1.52 1n8yC1 ARG 449 HG3 -0.60 -0.04 -0.21 -0.04 1.67 0.78 1n8yC1 ARG 449 HD2 -0.16 0.02 0.04 -0.04 3.22 3.07 1n8yC1 ARG 449 HD3 -0.09 0.00 0.04 -0.04 3.22 3.14 1n8yC1 ASN 450 H -0.07 0.09 -0.50 -0.55 8.53 7.51 1n8yC1 ASN 450 HA -0.10 0.33 0.92 -0.75 4.76 5.16 1n8yC1 ASN 450 HB2 -0.03 -0.03 0.08 -0.04 2.88 2.86 1n8yC1 ASN 450 HB3 -0.04 0.09 -0.03 -0.04 2.79 2.77 1n8yC1 ASN 450 HD21 -0.03 0.22 -0.20 -0.04 7.03 6.97 1n8yC1 ASN 450 HD22 -0.01 -0.03 -0.20 -0.04 7.74 7.47 1n8yC1 ALA 451 H -0.22 0.29 0.01 -0.55 8.40 7.94 1n8yC1 ALA 451 HA -0.15 0.14 0.10 -0.75 4.34 3.68 1n8yC1 ALA 451 HB3 -0.36 0.00 0.04 -0.04 1.41 1.05 1n8yC1 HIS 452 H -0.29 0.14 -0.31 -0.55 8.41 7.40 1n8yC1 HIS 452 HA -0.11 0.15 0.79 -0.75 4.63 4.70 1n8yC1 HIS 452 HB2 -0.47 0.18 -0.21 -0.04 3.26 2.73 1n8yC1 HIS 452 HB3 -0.62 -0.04 0.09 -0.04 3.20 2.59 1n8yC1 HIS 452 HD2 -0.06 0.04 -0.14 -0.04 6.97 6.77 1n8yC1 HIS 452 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 1n8yC1 LEU 453 H -0.04 0.31 -0.26 -0.55 8.37 7.83 1n8yC1 LEU 453 HA 0.08 0.17 0.56 -0.75 4.35 4.40 1n8yC1 LEU 453 HB2 0.02 0.06 -0.08 -0.04 1.64 1.59 1n8yC1 LEU 453 HB3 0.01 -0.03 0.13 -0.04 1.64 1.72 1n8yC1 LEU 453 HG 0.08 0.01 -0.38 -0.04 1.64 1.31 1n8yC1 LEU 453 HD13 0.12 0.00 -0.50 -0.04 0.93 0.51 1n8yC1 LEU 453 HD23 0.04 -0.04 -0.15 -0.04 0.89 0.70 1n8yC1 CYS 454 H 0.15 0.77 0.33 -0.55 8.50 9.21 1n8yC1 CYS 454 HA -0.04 0.09 0.75 -0.75 4.58 4.62 1n8yC1 CYS 454 HB2 -0.03 0.15 0.14 -0.04 2.97 3.19 1n8yC1 CYS 454 HB3 -0.51 -0.18 0.19 -0.04 2.97 2.43 1n8yC1 PHE 455 H -0.50 0.16 0.08 -0.55 8.34 7.53 1n8yC1 PHE 455 HA 0.01 -0.03 0.23 -0.75 4.62 4.07 1n8yC1 PHE 455 HB2 0.07 0.10 -0.09 -0.04 3.15 3.18 1n8yC1 PHE 455 HB3 0.01 0.03 -0.17 -0.04 3.06 2.89 1n8yC1 PHE 455 HD2 0.04 0.11 -0.28 -0.04 7.28 7.11 1n8yC1 PHE 455 HE2 0.04 0.06 -0.40 -0.04 7.38 7.04 1n8yC1 PHE 455 HZ 0.03 0.02 -0.13 -0.04 7.32 7.20 1n8yC1 VAL 456 H 0.07 0.03 -0.29 -0.55 8.24 7.50 1n8yC1 VAL 456 HA 0.16 0.25 0.80 -0.75 4.13 4.58 1n8yC1 VAL 456 HB 0.04 -0.06 0.01 -0.04 2.12 2.06 1n8yC1 VAL 456 HG13 -0.21 0.01 -0.13 -0.04 0.97 0.60 1n8yC1 VAL 456 HG23 0.09 0.04 -0.22 -0.04 0.95 0.82 1n8yC1 HIS 457 H 0.11 -0.01 0.06 -0.55 8.41 8.03 1n8yC1 HIS 457 HA 0.08 0.26 0.48 -0.75 4.63 4.69 1n8yC1 HIS 457 HB2 -0.04 -0.07 0.11 -0.04 3.26 3.22 1n8yC1 HIS 457 HB3 -0.02 0.08 0.13 -0.04 3.20 3.35 1n8yC1 HIS 457 HD2 -0.12 -0.05 -0.02 -0.04 6.97 6.74 1n8yC1 HIS 457 HE1 -0.47 0.04 -0.03 -0.04 7.75 7.25 1n8yC1 THR 458 H -0.01 -0.06 -0.48 -0.55 8.28 7.19 1n8yC1 THR 458 HA 0.02 0.18 0.57 -0.75 4.39 4.41 1n8yC1 THR 458 HB 0.02 -0.08 0.14 -0.04 4.32 4.36 1n8yC1 THR 458 HG23 0.07 -0.04 -0.02 -0.04 1.22 1.19 1n8yC1 VAL 459 H -0.34 0.11 -0.42 -0.55 8.24 7.04 1n8yC1 VAL 459 HA -1.02 0.14 0.49 -0.75 4.13 2.99 1n8yC1 VAL 459 HB -1.34 0.05 0.07 -0.04 2.12 0.85 1n8yC1 VAL 459 HG13 -2.50 -0.02 -0.28 -0.04 0.97 -1.86 1n8yC1 VAL 459 HG23 -1.10 -0.03 -0.03 -0.04 0.95 -0.24 1n8yC1 PRO 460 HA -0.46 0.09 0.63 -0.51 4.44 4.20 1n8yC1 PRO 460 HB2 -0.44 -0.04 0.13 -0.04 2.28 1.89 1n8yC1 PRO 460 HB3 -1.28 0.07 0.05 -0.04 2.02 0.81 1n8yC1 PRO 460 HG2 -0.40 0.07 0.09 -0.04 2.03 1.74 1n8yC1 PRO 460 HG3 -0.47 0.05 0.06 -0.04 2.03 1.62 1n8yC1 PRO 460 HD2 -0.83 0.15 0.04 -0.04 3.68 2.99 1n8yC1 PRO 460 HD3 -0.66 0.16 0.18 -0.04 3.65 3.30 1n8yC1 TRP 461 H -0.20 0.35 0.03 -0.55 7.97 7.60 1n8yC1 TRP 461 HA -0.44 0.10 0.20 -0.75 4.62 3.73 1n8yC1 TRP 461 HB2 -0.17 -0.02 0.06 -0.04 3.23 3.06 1n8yC1 TRP 461 HB3 -0.54 0.00 -0.05 -0.04 3.23 2.60 1n8yC1 TRP 461 HD1 -0.24 0.03 0.06 -0.04 7.22 7.02 1n8yC1 TRP 461 HE1 -0.35 0.34 0.08 -0.04 10.20 10.23 1n8yC1 TRP 461 HE3 -0.29 0.00 -0.08 -0.04 7.59 7.18 1n8yC1 TRP 461 HZ2 -0.10 -0.02 0.00 -0.04 7.44 7.29 1n8yC1 TRP 461 HZ3 0.08 0.02 -0.10 -0.04 7.13 7.09 1n8yC1 TRP 461 HH2 0.17 -0.04 -0.07 -0.04 7.19 7.22 1n8yC1 ASP 462 H -0.01 0.07 -0.17 -0.55 8.40 7.74 1n8yC1 ASP 462 HA 0.20 0.08 0.37 -0.75 4.63 4.53 1n8yC1 ASP 462 HB2 0.05 0.07 -0.00 -0.04 2.71 2.79 1n8yC1 ASP 462 HB3 0.11 -0.02 0.07 -0.04 2.70 2.82 1n8yC1 GLN 463 H -0.18 0.27 -0.50 -0.55 8.47 7.52 1n8yC1 GLN 463 HA -0.06 0.08 0.42 -0.75 4.36 4.04 1n8yC1 GLN 463 HB2 -0.19 0.19 0.09 -0.04 2.15 2.20 1n8yC1 GLN 463 HB3 -0.09 0.04 0.05 -0.04 2.02 1.97 1n8yC1 GLN 463 HG2 -0.08 0.00 -0.02 -0.04 2.40 2.26 1n8yC1 GLN 463 HG3 -0.12 -0.14 -0.06 -0.04 2.39 2.02 1n8yC1 GLN 463 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.82 1n8yC1 GLN 463 HE22 -0.08 -0.04 -0.03 -0.04 7.69 7.50 1n8yC1 LEU 464 H -0.25 0.10 -0.13 -0.55 8.37 7.54 1n8yC1 LEU 464 HA -0.04 0.52 0.95 -0.75 4.35 5.02 1n8yC1 LEU 464 HB2 -0.07 -0.09 -0.17 -0.04 1.64 1.27 1n8yC1 LEU 464 HB3 -0.00 -0.07 -0.48 -0.04 1.64 1.04 1n8yC1 LEU 464 HG -0.29 -0.05 -0.07 -0.04 1.64 1.20 1n8yC1 LEU 464 HD13 0.06 -0.04 -0.25 -0.04 0.93 0.66 1n8yC1 LEU 464 HD23 -0.10 0.02 -0.19 -0.04 0.89 0.57 1n8yC1 PHE 465 H -0.30 0.23 -0.12 -0.55 8.34 7.59 1n8yC1 PHE 465 HA 0.05 0.11 0.49 -0.75 4.62 4.52 1n8yC1 PHE 465 HB2 0.01 0.10 0.00 -0.04 3.15 3.22 1n8yC1 PHE 465 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 1n8yC1 PHE 465 HD2 0.05 0.05 -0.11 -0.04 7.28 7.23 1n8yC1 PHE 465 HE2 0.04 -0.08 -0.17 -0.04 7.38 7.12 1n8yC1 PHE 465 HZ -0.12 -0.11 -0.44 -0.04 7.32 6.61 1n8yC1 ARG 466 H 0.15 -0.07 0.23 -0.55 8.46 8.21 1n8yC1 ARG 466 HA -0.07 0.18 0.83 -0.75 4.34 4.52 1n8yC1 ARG 466 HB2 0.02 0.18 0.06 -0.04 1.90 2.13 1n8yC1 ARG 466 HB3 -0.42 -0.11 0.12 -0.04 1.80 1.35 1n8yC1 ARG 466 HG2 0.04 0.18 -0.34 -0.04 1.67 1.50 1n8yC1 ARG 466 HG3 -0.01 -0.11 -0.04 -0.04 1.67 1.47 1n8yC1 ARG 466 HD2 -0.39 -0.15 0.07 -0.04 3.22 2.71 1n8yC1 ARG 466 HD3 -0.10 0.24 0.12 -0.04 3.22 3.44 1n8yC1 ASN 467 H 0.02 0.02 0.27 -0.55 8.53 8.29 1n8yC1 ASN 467 HA -0.04 0.22 0.48 -0.75 4.76 4.67 1n8yC1 ASN 467 HB2 0.02 0.04 0.24 -0.04 2.88 3.14 1n8yC1 ASN 467 HB3 0.03 0.11 0.18 -0.04 2.79 3.07 1n8yC1 ASN 467 HD21 0.07 -0.07 0.08 -0.04 7.03 7.08 1n8yC1 ASN 467 HD22 0.09 0.13 -0.02 -0.04 7.74 7.90 1n8yC1 PRO 468 HA -0.09 0.14 0.51 -0.51 4.44 4.50 1n8yC1 PRO 468 HB2 -0.18 0.09 0.09 -0.04 2.28 2.23 1n8yC1 PRO 468 HB3 -0.08 -0.02 0.10 -0.04 2.02 1.97 1n8yC1 PRO 468 HG2 -0.21 0.23 0.06 -0.04 2.03 2.07 1n8yC1 PRO 468 HG3 -0.09 -0.01 0.08 -0.04 2.03 1.97 1n8yC1 PRO 468 HD2 -0.14 0.13 0.20 -0.04 3.68 3.83 1n8yC1 PRO 468 HD3 -0.06 0.12 0.26 -0.04 3.65 3.93 1n8yC1 HIS 469 H -0.05 -0.04 -0.39 -0.55 8.41 7.39 1n8yC1 HIS 469 HA -0.06 0.33 0.79 -0.75 4.63 4.93 1n8yC1 HIS 469 HB2 -0.07 -0.13 0.07 -0.04 3.26 3.09 1n8yC1 HIS 469 HB3 -0.12 -0.01 0.10 -0.04 3.20 3.12 1n8yC1 HIS 469 HD2 -0.01 -0.07 0.06 -0.04 6.97 6.91 1n8yC1 HIS 469 HE1 -0.01 0.13 -0.27 -0.04 7.75 7.56 1n8yC1 GLN 470 H -0.17 0.19 -0.18 -0.55 8.47 7.76 1n8yC1 GLN 470 HA -0.34 0.08 0.52 -0.75 4.36 3.86 1n8yC1 GLN 470 HB2 -0.63 0.01 0.10 -0.04 2.15 1.60 1n8yC1 GLN 470 HB3 -0.77 0.04 0.06 -0.04 2.02 1.31 1n8yC1 GLN 470 HG2 -0.10 0.12 -0.08 -0.04 2.40 2.30 1n8yC1 GLN 470 HG3 -0.08 -0.14 0.03 -0.04 2.39 2.16 1n8yC1 GLN 470 HE21 0.25 0.48 -0.17 -0.04 6.97 7.48 1n8yC1 GLN 470 HE22 0.13 0.38 -0.27 -0.04 7.69 7.89 1n8yC1 ALA 471 H -0.59 0.24 0.27 -0.55 8.40 7.78 1n8yC1 ALA 471 HA -0.57 0.09 0.49 -0.75 4.34 3.59 1n8yC1 ALA 471 HB3 -0.87 0.04 -0.09 -0.04 1.41 0.45 1n8yC1 LEU 472 H -0.07 0.20 0.15 -0.55 8.37 8.11 1n8yC1 LEU 472 HA -0.19 0.22 1.00 -0.75 4.35 4.62 1n8yC1 LEU 472 HB2 -0.79 0.03 0.03 -0.04 1.64 0.87 1n8yC1 LEU 472 HB3 -0.34 -0.03 0.12 -0.04 1.64 1.36 1n8yC1 LEU 472 HG -0.19 0.00 -0.60 -0.04 1.64 0.80 1n8yC1 LEU 472 HD13 -0.83 0.01 -0.15 -0.04 0.93 -0.08 1n8yC1 LEU 472 HD23 -0.72 -0.01 -0.12 -0.04 0.89 0.00 1n8yC1 LEU 473 H -0.13 0.70 0.33 -0.55 8.37 8.73 1n8yC1 LEU 473 HA -0.14 0.16 0.90 -0.75 4.35 4.52 1n8yC1 LEU 473 HB2 -0.08 -0.06 0.11 -0.04 1.64 1.57 1n8yC1 LEU 473 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.48 1n8yC1 LEU 473 HG -0.09 0.06 -0.19 -0.04 1.64 1.38 1n8yC1 LEU 473 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1n8yC1 LEU 473 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.65 1n8yC1 HIS 474 H -0.36 0.30 0.19 -0.55 8.41 7.99 1n8yC1 HIS 474 HA -0.04 0.35 0.97 -0.75 4.63 5.16 1n8yC1 HIS 474 HB2 0.01 -0.02 0.02 -0.04 3.26 3.23 1n8yC1 HIS 474 HB3 -0.13 0.04 -0.29 -0.04 3.20 2.78 1n8yC1 HIS 474 HD2 -0.09 0.12 -0.19 -0.04 6.97 6.77 1n8yC1 HIS 474 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.72 1n8yC1 SER 475 H 0.13 0.51 0.37 -0.55 8.46 8.92 1n8yC1 SER 475 HA 0.07 0.08 0.56 -0.75 4.49 4.45 1n8yC1 SER 475 HB2 -0.02 0.21 0.07 -0.04 3.95 4.17 1n8yC1 SER 475 HB3 0.03 -0.07 -0.29 -0.04 3.93 3.56 1n8yC1 GLY 476 H 0.04 0.22 0.17 -0.55 8.43 8.32 1n8yC1 GLY 476 HA2 -0.00 0.12 0.36 -0.51 4.01 3.98 1n8yC1 GLY 476 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 1n8yC1 ASN 477 H 0.06 -0.03 -0.43 -0.55 8.53 7.57 1n8yC1 ASN 477 HA -0.02 0.42 0.74 -0.75 4.76 5.14 1n8yC1 ASN 477 HB2 0.05 -0.03 -0.05 -0.04 2.88 2.82 1n8yC1 ASN 477 HB3 0.02 0.18 0.18 -0.04 2.79 3.13 1n8yC1 ASN 477 HD21 0.07 0.39 -0.08 -0.04 7.03 7.38 1n8yC1 ASN 477 HD22 0.09 -0.04 -0.08 -0.04 7.74 7.66 1n8yC1 ARG 478 H -0.00 0.39 0.05 -0.55 8.46 8.35 1n8yC1 ARG 478 HA -0.01 0.13 0.55 -0.75 4.34 4.26 1n8yC1 ARG 478 HB2 -0.00 0.08 -0.28 -0.04 1.90 1.66 1n8yC1 ARG 478 HB3 -0.01 -0.09 -0.17 -0.04 1.80 1.49 1n8yC1 ARG 478 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 1n8yC1 ARG 478 HG3 -0.01 0.54 0.10 -0.04 1.67 2.26 1n8yC1 ARG 478 HD2 0.07 0.00 0.02 -0.04 3.22 3.27 1n8yC1 ARG 478 HD3 0.03 -0.02 -0.19 -0.04 3.22 3.00 1n8yC1 PRO 479 HA -0.02 0.04 0.39 -0.51 4.44 4.34 1n8yC1 PRO 479 HB2 -0.02 -0.13 0.04 -0.04 2.28 2.13 1n8yC1 PRO 479 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1n8yC1 PRO 479 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 1n8yC1 PRO 479 HG3 -0.01 0.07 0.10 -0.04 2.03 2.16 1n8yC1 PRO 479 HD2 -0.01 0.10 0.19 -0.04 3.68 3.93 1n8yC1 PRO 479 HD3 -0.01 0.32 0.26 -0.04 3.65 4.19 1n8yC1 GLU 480 H -0.08 0.18 0.20 -0.55 8.60 8.35 1n8yC1 GLU 480 HA -0.06 0.11 0.40 -0.75 4.29 3.99 1n8yC1 GLU 480 HB2 -0.11 0.02 0.16 -0.04 2.09 2.11 1n8yC1 GLU 480 HB3 -0.13 0.02 0.14 -0.04 1.99 1.97 1n8yC1 GLU 480 HG2 -0.06 0.09 -0.01 -0.04 2.34 2.31 1n8yC1 GLU 480 HG3 -0.06 -0.00 -0.19 -0.04 2.34 2.05 1n8yC1 GLU 481 H -0.05 0.10 -0.20 -0.55 8.60 7.90 1n8yC1 GLU 481 HA -0.04 0.15 0.53 -0.75 4.29 4.19 1n8yC1 GLU 481 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1n8yC1 GLU 481 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 1n8yC1 GLU 481 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.20 1n8yC1 GLU 481 HG3 -0.02 0.05 -0.31 -0.04 2.34 2.02 1n8yC1 ASP 482 H -0.03 0.35 -0.49 -0.55 8.40 7.68 1n8yC1 ASP 482 HA -0.02 0.16 0.62 -0.75 4.63 4.64 1n8yC1 ASP 482 HB2 -0.02 0.16 0.01 -0.04 2.71 2.82 1n8yC1 ASP 482 HB3 -0.01 0.02 0.01 -0.04 2.70 2.69 1n8yC1 CYS 483 H -0.05 0.29 -0.09 -0.55 8.50 8.10 1n8yC1 CYS 483 HA -0.06 0.10 0.60 -0.75 4.58 4.47 1n8yC1 CYS 483 HB2 -0.14 0.11 0.20 -0.04 2.97 3.10 1n8yC1 CYS 483 HB3 -0.24 0.04 0.12 -0.04 2.97 2.84 1n8yC1 GLY 484 H -0.06 0.45 -0.08 -0.55 8.43 8.19 1n8yC1 GLY 484 HA2 -0.05 0.06 0.21 -0.51 4.01 3.72 1n8yC1 GLY 484 HA3 -0.04 0.07 0.29 -0.51 4.01 3.81 1n8yC1 LEU 485 H -0.02 0.17 -1.03 -0.55 8.37 6.94 1n8yC1 LEU 485 HA -0.01 0.19 0.85 -0.75 4.35 4.63 1n8yC1 LEU 485 HB2 -0.01 0.07 0.04 -0.04 1.64 1.70 1n8yC1 LEU 485 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.71 1n8yC1 LEU 485 HG -0.01 0.03 -0.21 -0.04 1.64 1.41 1n8yC1 LEU 485 HD13 -0.01 0.10 0.02 -0.04 0.93 1.00 1n8yC1 LEU 485 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 1n8yC1 GLU 486 H -0.01 0.39 -0.11 -0.55 8.60 8.32 1n8yC1 GLU 486 HA 0.01 0.19 0.82 -0.75 4.29 4.55 1n8yC1 GLU 486 HB2 0.00 0.18 0.07 -0.04 2.09 2.29 1n8yC1 GLU 486 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 1n8yC1 GLU 486 HG2 0.02 -0.04 0.12 -0.04 2.34 2.40 1n8yC1 GLU 486 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 1n8yC1 GLY 487 H 0.00 0.12 -0.18 -0.55 8.43 7.83 1n8yC1 GLY 487 HA2 0.02 0.02 0.21 -0.51 4.01 3.75 1n8yC1 GLY 487 HA3 0.03 0.11 0.41 -0.51 4.01 4.04 1n8yC1 LEU 488 H -0.01 0.22 -0.41 -0.55 8.37 7.63 1n8yC1 LEU 488 HA 0.21 0.15 0.86 -0.75 4.35 4.81 1n8yC1 LEU 488 HB2 -0.19 -0.07 0.17 -0.04 1.64 1.51 1n8yC1 LEU 488 HB3 -0.12 -0.04 0.05 -0.04 1.64 1.49 1n8yC1 LEU 488 HG 0.05 0.06 -0.13 -0.04 1.64 1.58 1n8yC1 LEU 488 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 1n8yC1 LEU 488 HD23 0.19 0.01 -0.05 -0.04 0.89 1.00 1n8yC1 VAL 489 H 0.14 0.51 -0.18 -0.55 8.24 8.16 1n8yC1 VAL 489 HA -0.00 0.09 0.61 -0.75 4.13 4.07 1n8yC1 VAL 489 HB 0.04 0.11 -0.04 -0.04 2.12 2.18 1n8yC1 VAL 489 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1n8yC1 VAL 489 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 1n8yC1 CYS 490 H 0.11 0.14 0.03 -0.55 8.50 8.24 1n8yC1 CYS 490 HA 0.15 0.01 0.42 -0.75 4.58 4.40 1n8yC1 CYS 490 HB2 0.04 -0.01 0.02 -0.04 2.97 2.98 1n8yC1 CYS 490 HB3 0.04 0.11 -0.17 -0.04 2.97 2.91 1n8yC1 ASN 491 H 0.04 0.13 0.16 -0.55 8.53 8.31 1n8yC1 ASN 491 HA 0.02 0.08 0.55 -0.75 4.76 4.66 1n8yC1 ASN 491 HB2 0.01 0.00 -0.06 -0.04 2.88 2.79 1n8yC1 ASN 491 HB3 0.01 0.02 -0.05 -0.04 2.79 2.72 1n8yC1 ASN 491 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 1n8yC1 ASN 491 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 1n8yC1 SER 492 H -0.00 0.12 0.13 -0.55 8.46 8.16 1n8yC1 SER 492 HA -0.00 0.20 0.08 -0.75 4.49 4.01 1n8yC1 SER 492 HB2 -0.01 0.04 0.09 -0.04 3.95 4.04 1n8yC1 SER 492 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 1n8yC1 LEU 493 H -0.01 -0.04 -0.44 -0.55 8.37 7.33 1n8yC1 LEU 493 HA -0.00 0.18 0.58 -0.75 4.35 4.35 1n8yC1 LEU 493 HB2 -0.02 0.01 -0.12 -0.04 1.64 1.48 1n8yC1 LEU 493 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 1n8yC1 LEU 493 HG -0.07 -0.09 -0.08 -0.04 1.64 1.36 1n8yC1 LEU 493 HD13 -0.07 0.03 -0.25 -0.04 0.93 0.60 1n8yC1 LEU 493 HD23 -0.34 0.02 -0.15 -0.04 0.89 0.38 1n8yC1 CYS 494 H 0.01 0.27 -0.29 -0.55 8.50 7.95 1n8yC1 CYS 494 HA 0.03 0.14 0.63 -0.75 4.58 4.62 1n8yC1 CYS 494 HB2 0.01 0.01 -0.05 -0.04 2.97 2.89 1n8yC1 CYS 494 HB3 0.02 0.21 0.01 -0.04 2.97 3.18 1n8yC1 ALA 495 H 0.02 0.54 0.25 -0.55 8.40 8.67 1n8yC1 ALA 495 HA -0.07 0.01 0.49 -0.75 4.34 4.02 1n8yC1 ALA 495 HB3 0.09 0.02 -0.02 -0.04 1.41 1.45 1n8yC1 HIS 496 H -0.28 0.15 0.17 -0.55 8.41 7.92 1n8yC1 HIS 496 HA -0.16 0.01 0.32 -0.75 4.63 4.04 1n8yC1 HIS 496 HB2 -0.39 0.16 -0.21 -0.04 3.26 2.79 1n8yC1 HIS 496 HB3 -0.44 0.02 0.15 -0.04 3.20 2.88 1n8yC1 HIS 496 HD2 -0.08 -0.00 0.02 -0.04 6.97 6.87 1n8yC1 HIS 496 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 1n8yC1 GLY 497 H -0.10 0.26 -0.43 -0.55 8.43 7.61 1n8yC1 GLY 497 HA2 -0.04 0.02 0.17 -0.51 4.01 3.65 1n8yC1 GLY 497 HA3 -0.08 0.02 0.44 -0.51 4.01 3.88 1n8yC1 HIS 498 H -0.13 0.39 -0.27 -0.55 8.41 7.86 1n8yC1 HIS 498 HA -0.13 0.47 1.03 -0.75 4.63 5.25 1n8yC1 HIS 498 HB2 -0.08 -0.07 0.16 -0.04 3.26 3.24 1n8yC1 HIS 498 HB3 -0.23 0.02 0.08 -0.04 3.20 3.03 1n8yC1 HIS 498 HD2 -0.11 -0.03 -0.02 -0.04 6.97 6.76 1n8yC1 HIS 498 HE1 -0.04 -0.06 -0.06 -0.04 7.75 7.54 1n8yC1 CYS 499 H -0.10 0.42 0.12 -0.55 8.50 8.39 1n8yC1 CYS 499 HA -0.03 0.19 0.65 -0.75 4.58 4.63 1n8yC1 CYS 499 HB2 0.01 0.03 -0.06 -0.04 2.97 2.91 1n8yC1 CYS 499 HB3 0.02 -0.00 -0.31 -0.04 2.97 2.64 1n8yC1 TRP 500 H 0.14 0.58 0.20 -0.55 7.97 8.35 1n8yC1 TRP 500 HA -0.06 0.26 0.84 -0.75 4.62 4.90 1n8yC1 TRP 500 HB2 -0.10 0.13 -0.12 -0.04 3.23 3.10 1n8yC1 TRP 500 HB3 -0.09 -0.36 -0.01 -0.04 3.23 2.73 1n8yC1 TRP 500 HD1 -0.10 0.16 -0.32 -0.04 7.22 6.92 1n8yC1 TRP 500 HE1 -0.17 0.13 -0.19 -0.04 10.20 9.94 1n8yC1 TRP 500 HE3 -0.11 -0.23 -0.01 -0.04 7.59 7.20 1n8yC1 TRP 500 HZ2 -0.34 0.27 -0.07 -0.04 7.44 7.26 1n8yC1 TRP 500 HZ3 -0.21 -0.08 -0.05 -0.04 7.13 6.75 1n8yC1 TRP 500 HH2 -0.56 -0.03 -0.11 -0.04 7.19 6.44 1n8yC1 GLY 501 H -0.17 0.32 0.03 -0.55 8.43 8.06 1n8yC1 GLY 501 HA2 -1.07 0.03 0.35 -0.51 4.01 2.82 1n8yC1 GLY 501 HA3 -0.33 0.04 0.31 -0.51 4.01 3.53 1n8yC1 PRO 502 HA -0.19 0.13 0.44 -0.51 4.44 4.31 1n8yC1 PRO 502 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1n8yC1 PRO 502 HB3 0.13 0.05 0.08 -0.04 2.02 2.23 1n8yC1 PRO 502 HG2 -0.11 0.02 -0.01 -0.04 2.03 1.89 1n8yC1 PRO 502 HG3 -0.03 0.06 0.01 -0.04 2.03 2.04 1n8yC1 PRO 502 HD2 -0.31 0.06 0.13 -0.04 3.68 3.53 1n8yC1 PRO 502 HD3 -0.63 0.14 0.09 -0.04 3.65 3.21 1n8yC1 GLY 503 H -0.00 0.13 0.20 -0.55 8.43 8.20 1n8yC1 GLY 503 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 1n8yC1 GLY 503 HA3 -0.03 0.14 0.45 -0.51 4.01 4.06 1n8yC1 PRO 504 HA -0.00 0.08 0.50 -0.51 4.44 4.51 1n8yC1 PRO 504 HB2 -0.00 0.09 0.21 -0.04 2.28 2.54 1n8yC1 PRO 504 HB3 -0.01 0.00 0.16 -0.04 2.02 2.13 1n8yC1 PRO 504 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1n8yC1 PRO 504 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 1n8yC1 PRO 504 HD2 -0.02 0.15 0.22 -0.04 3.68 3.99 1n8yC1 PRO 504 HD3 -0.01 0.09 0.24 -0.04 3.65 3.92 1n8yC1 THR 505 H -0.02 0.13 -0.21 -0.55 8.28 7.63 1n8yC1 THR 505 HA -0.00 0.41 1.17 -0.75 4.39 5.21 1n8yC1 THR 505 HB -0.02 0.10 0.14 -0.04 4.32 4.50 1n8yC1 THR 505 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1n8yC1 GLN 506 H -0.01 0.20 -0.27 -0.55 8.47 7.85 1n8yC1 GLN 506 HA 0.04 0.33 0.44 -0.75 4.36 4.42 1n8yC1 GLN 506 HB2 -0.06 0.22 -0.12 -0.04 2.15 2.14 1n8yC1 GLN 506 HB3 0.04 -0.27 0.02 -0.04 2.02 1.76 1n8yC1 GLN 506 HG2 -0.04 -0.15 -0.28 -0.04 2.40 1.89 1n8yC1 GLN 506 HG3 -0.12 0.09 -0.29 -0.04 2.39 2.03 1n8yC1 GLN 506 HE21 -0.04 0.04 -0.07 -0.04 6.97 6.86 1n8yC1 GLN 506 HE22 -0.03 -0.01 -0.29 -0.04 7.69 7.32 1n8yC1 CYS 507 H 0.04 0.08 -0.37 -0.55 8.50 7.70 1n8yC1 CYS 507 HA 0.05 0.09 0.52 -0.75 4.58 4.49 1n8yC1 CYS 507 HB2 0.04 0.05 -0.24 -0.04 2.97 2.78 1n8yC1 CYS 507 HB3 0.04 0.14 -0.18 -0.04 2.97 2.93 1n8yC1 VAL 508 H 0.06 0.48 0.22 -0.55 8.24 8.46 1n8yC1 VAL 508 HA 0.20 0.23 0.64 -0.75 4.13 4.44 1n8yC1 VAL 508 HB 0.05 -0.04 0.12 -0.04 2.12 2.21 1n8yC1 VAL 508 HG13 0.04 0.01 -0.13 -0.04 0.97 0.84 1n8yC1 VAL 508 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 1n8yC1 ASN 509 H 0.06 0.14 0.11 -0.55 8.53 8.29 1n8yC1 ASN 509 HA 0.03 0.25 0.61 -0.75 4.76 4.90 1n8yC1 ASN 509 HB2 0.05 -0.08 0.01 -0.04 2.88 2.82 1n8yC1 ASN 509 HB3 0.02 0.07 -0.01 -0.04 2.79 2.84 1n8yC1 ASN 509 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1n8yC1 ASN 509 HD22 0.01 -0.04 0.07 -0.04 7.74 7.74 1n8yC1 CYS 510 H 0.01 0.23 0.04 -0.55 8.50 8.24 1n8yC1 CYS 510 HA 0.03 0.05 0.67 -0.75 4.58 4.59 1n8yC1 CYS 510 HB2 0.01 0.07 0.02 -0.04 2.97 3.03 1n8yC1 CYS 510 HB3 -0.01 0.13 -0.16 -0.04 2.97 2.89 1n8yC1 SER 511 H 0.08 0.49 0.23 -0.55 8.46 8.72 1n8yC1 SER 511 HA -0.08 0.13 0.70 -0.75 4.49 4.49 1n8yC1 SER 511 HB2 0.21 0.13 0.07 -0.04 3.95 4.32 1n8yC1 SER 511 HB3 -0.14 -0.04 0.10 -0.04 3.93 3.81 1n8yC1 HIS 512 H 0.05 -0.02 -0.35 -0.55 8.41 7.55 1n8yC1 HIS 512 HA -0.32 0.14 0.75 -0.75 4.63 4.45 1n8yC1 HIS 512 HB2 -0.00 -0.02 0.01 -0.04 3.26 3.21 1n8yC1 HIS 512 HB3 0.07 0.04 0.25 -0.04 3.20 3.51 1n8yC1 HIS 512 HD2 0.08 0.10 0.09 -0.04 6.97 7.20 1n8yC1 HIS 512 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 1n8yC1 PHE 513 H 0.29 0.41 0.17 -0.55 8.34 8.66 1n8yC1 PHE 513 HA 0.02 0.36 0.88 -0.75 4.62 5.12 1n8yC1 PHE 513 HB2 0.02 -0.03 -0.20 -0.04 3.15 2.90 1n8yC1 PHE 513 HB3 -0.01 -0.01 -0.20 -0.04 3.06 2.80 1n8yC1 PHE 513 HD2 0.04 0.05 -0.22 -0.04 7.28 7.11 1n8yC1 PHE 513 HE2 0.04 0.00 -0.01 -0.04 7.38 7.38 1n8yC1 PHE 513 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1n8yC1 LEU 514 H 0.11 0.70 0.40 -0.55 8.37 9.03 1n8yC1 LEU 514 HA 0.05 0.29 1.03 -0.75 4.35 4.97 1n8yC1 LEU 514 HB2 0.03 0.01 0.16 -0.04 1.64 1.79 1n8yC1 LEU 514 HB3 0.02 0.13 -0.19 -0.04 1.64 1.56 1n8yC1 LEU 514 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 1n8yC1 LEU 514 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1n8yC1 LEU 514 HD23 0.02 -0.02 -0.33 -0.04 0.89 0.52 1n8yC1 ARG 515 H 0.02 0.81 0.17 -0.55 8.46 8.92 1n8yC1 ARG 515 HA -0.02 0.18 0.86 -0.75 4.34 4.61 1n8yC1 ARG 515 HB2 -0.01 -0.05 -0.02 -0.04 1.90 1.78 1n8yC1 ARG 515 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 1n8yC1 ARG 515 HG2 -0.02 -0.04 -0.11 -0.04 1.67 1.45 1n8yC1 ARG 515 HG3 -0.04 0.11 -0.01 -0.04 1.67 1.69 1n8yC1 ARG 515 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.10 1n8yC1 ARG 515 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.07 1n8yC1 GLY 516 H -0.02 0.25 0.04 -0.55 8.43 8.16 1n8yC1 GLY 516 HA2 -0.02 0.07 0.33 -0.51 4.01 3.88 1n8yC1 GLY 516 HA3 -0.02 0.00 0.65 -0.51 4.01 4.13 1n8yC1 GLN 517 H -0.01 0.11 0.14 -0.55 8.47 8.16 1n8yC1 GLN 517 HA -0.00 0.25 0.78 -0.75 4.36 4.62 1n8yC1 GLN 517 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 1n8yC1 GLN 517 HB3 -0.01 0.10 0.19 -0.04 2.02 2.26 1n8yC1 GLN 517 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.37 1n8yC1 GLN 517 HG3 -0.01 0.10 -0.10 -0.04 2.39 2.34 1n8yC1 GLN 517 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.79 1n8yC1 GLN 517 HE22 -0.01 0.11 -0.19 -0.04 7.69 7.56 1n8yC1 GLU 518 H -0.00 0.48 -0.24 -0.55 8.60 8.29 1n8yC1 GLU 518 HA 0.00 0.22 0.94 -0.75 4.29 4.70 1n8yC1 GLU 518 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1n8yC1 GLU 518 HB3 -0.00 0.03 0.10 -0.04 1.99 2.07 1n8yC1 GLU 518 HG2 0.00 0.16 -0.17 -0.04 2.34 2.29 1n8yC1 GLU 518 HG3 -0.01 -0.09 -0.07 -0.04 2.34 2.13 1n8yC1 CYS 519 H 0.01 0.57 0.21 -0.55 8.50 8.74 1n8yC1 CYS 519 HA 0.04 0.24 0.74 -0.75 4.58 4.84 1n8yC1 CYS 519 HB2 0.02 0.12 0.07 -0.04 2.97 3.14 1n8yC1 CYS 519 HB3 0.01 -0.15 0.14 -0.04 2.97 2.93 1n8yC1 VAL 520 H 0.08 0.95 0.34 -0.55 8.24 9.07 1n8yC1 VAL 520 HA 0.00 0.14 0.96 -0.75 4.13 4.48 1n8yC1 VAL 520 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 1n8yC1 VAL 520 HG13 0.01 0.01 -0.27 -0.04 0.97 0.68 1n8yC1 VAL 520 HG23 0.07 0.01 -0.33 -0.04 0.95 0.66 1n8yC1 GLU 521 H -0.01 0.14 0.14 -0.55 8.60 8.33 1n8yC1 GLU 521 HA -0.14 0.09 0.43 -0.75 4.29 3.91 1n8yC1 GLU 521 HB2 -0.09 -0.02 0.12 -0.04 2.09 2.07 1n8yC1 GLU 521 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 1n8yC1 GLU 521 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 1n8yC1 GLU 521 HG3 -0.12 0.03 0.08 -0.04 2.34 2.29 1n8yC1 GLU 522 H 0.05 0.12 -0.10 -0.55 8.60 8.13 1n8yC1 GLU 522 HA -0.02 0.13 0.77 -0.75 4.29 4.43 1n8yC1 GLU 522 HB2 0.04 -0.09 -0.15 -0.04 2.09 1.85 1n8yC1 GLU 522 HB3 -0.00 0.09 -0.16 -0.04 1.99 1.88 1n8yC1 GLU 522 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.36 1n8yC1 GLU 522 HG3 0.09 0.08 0.01 -0.04 2.34 2.48 1n8yC1 CYS 523 H -0.50 0.11 0.05 -0.55 8.50 7.62 1n8yC1 CYS 523 HA -0.15 0.16 0.62 -0.75 4.58 4.45 1n8yC1 CYS 523 HB2 -0.43 -0.03 -0.07 -0.04 2.97 2.39 1n8yC1 CYS 523 HB3 -0.25 0.04 -0.19 -0.04 2.97 2.54 1n8yC1 ARG 524 H -0.12 0.18 -0.01 -0.55 8.46 7.95 1n8yC1 ARG 524 HA -0.08 0.20 0.62 -0.75 4.34 4.32 1n8yC1 ARG 524 HB2 -0.08 0.01 0.14 -0.04 1.90 1.93 1n8yC1 ARG 524 HB3 -0.05 0.09 0.03 -0.04 1.80 1.82 1n8yC1 ARG 524 HG2 -0.03 -0.00 0.15 -0.04 1.67 1.75 1n8yC1 ARG 524 HG3 -0.05 -0.10 -0.00 -0.04 1.67 1.48 1n8yC1 ARG 524 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1n8yC1 ARG 524 HD3 -0.03 0.14 -0.12 -0.04 3.22 3.16 1n8yC1 VAL 525 H -0.29 0.40 -0.11 -0.55 8.24 7.69 1n8yC1 VAL 525 HA -0.40 0.31 0.57 -0.75 4.13 3.85 1n8yC1 VAL 525 HB -1.11 -0.02 0.06 -0.04 2.12 1.01 1n8yC1 VAL 525 HG13 -1.27 0.01 0.01 -0.04 0.97 -0.31 1n8yC1 VAL 525 HG23 -0.36 0.00 -0.19 -0.04 0.95 0.37 1n8yC1 TRP 526 H -0.17 -0.04 0.05 -0.55 7.97 7.26 1n8yC1 TRP 526 HA -0.00 0.30 0.79 -0.75 4.62 4.94 1n8yC1 TRP 526 HB2 -0.01 -0.03 -0.05 -0.04 3.23 3.09 1n8yC1 TRP 526 HB3 -0.01 0.09 -0.05 -0.04 3.23 3.22 1n8yC1 TRP 526 HD1 -0.02 0.01 0.02 -0.04 7.22 7.18 1n8yC1 TRP 526 HE1 -0.02 -0.01 -0.02 -0.04 10.20 10.12 1n8yC1 TRP 526 HE3 0.00 0.14 -0.31 -0.04 7.59 7.38 1n8yC1 TRP 526 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.37 1n8yC1 TRP 526 HZ3 0.01 -0.15 -0.04 -0.04 7.13 6.91 1n8yC1 TRP 526 HH2 0.01 -0.02 0.01 -0.04 7.19 7.14 1n8yC1 LYS 527 H 0.09 -0.00 0.03 -0.55 8.42 7.99 1n8yC1 LYS 527 HA 0.08 0.21 0.78 -0.75 4.32 4.64 1n8yC1 LYS 527 HB2 0.14 -0.02 -0.14 -0.04 1.87 1.81 1n8yC1 LYS 527 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.78 1n8yC1 LYS 527 HG2 0.05 -0.01 0.01 -0.04 1.46 1.46 1n8yC1 LYS 527 HG3 0.06 0.03 -0.05 -0.04 1.46 1.45 1n8yC1 LYS 527 HD2 0.03 -0.02 -0.14 -0.04 1.69 1.53 1n8yC1 LYS 527 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1n8yC1 LYS 527 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1n8yC1 LYS 527 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 1n8yC1 GLY 528 H 0.02 0.15 -0.08 -0.55 8.43 7.97 1n8yC1 GLY 528 HA2 0.00 -0.09 0.30 -0.51 4.01 3.71 1n8yC1 GLY 528 HA3 -0.01 0.22 0.92 -0.51 4.01 4.63 1n8yC1 LEU 529 H -0.00 0.03 0.07 -0.55 8.37 7.92 1n8yC1 LEU 529 HA -0.01 -0.01 0.33 -0.75 4.35 3.91 1n8yC1 LEU 529 HB2 -0.02 0.06 -0.06 -0.04 1.64 1.57 1n8yC1 LEU 529 HB3 -0.01 0.04 0.04 -0.04 1.64 1.67 1n8yC1 LEU 529 HG -0.01 -0.10 0.09 -0.04 1.64 1.58 1n8yC1 LEU 529 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 1n8yC1 LEU 529 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1n8yC1 PRO 530 HA -0.02 0.11 0.62 -0.51 4.44 4.64 1n8yC1 PRO 530 HB2 -0.03 0.09 -0.05 -0.04 2.28 2.25 1n8yC1 PRO 530 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1n8yC1 PRO 530 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 1n8yC1 PRO 530 HG3 -0.03 0.01 0.03 -0.04 2.03 2.01 1n8yC1 PRO 530 HD2 -0.02 0.03 0.08 -0.04 3.68 3.73 1n8yC1 PRO 530 HD3 -0.02 0.07 -0.02 -0.04 3.65 3.64 1n8yC1 ARG 531 H -0.02 0.08 0.03 -0.55 8.46 7.99 1n8yC1 ARG 531 HA -0.05 0.27 0.44 -0.75 4.34 4.25 1n8yC1 ARG 531 HB2 -0.03 -0.08 0.02 -0.04 1.90 1.78 1n8yC1 ARG 531 HB3 -0.06 -0.02 0.08 -0.04 1.80 1.76 1n8yC1 ARG 531 HG2 -0.02 0.05 -0.10 -0.04 1.67 1.56 1n8yC1 ARG 531 HG3 -0.02 -0.12 -0.01 -0.04 1.67 1.48 1n8yC1 ARG 531 HD2 -0.03 0.06 -0.32 -0.04 3.22 2.90 1n8yC1 ARG 531 HD3 -0.05 0.17 -0.38 -0.04 3.22 2.91 1n8yC1 GLU 532 H -0.11 0.58 0.21 -0.55 8.60 8.74 1n8yC1 GLU 532 HA -0.04 0.21 0.94 -0.75 4.29 4.64 1n8yC1 GLU 532 HB2 -0.13 -0.18 -0.20 -0.04 2.09 1.54 1n8yC1 GLU 532 HB3 -0.16 -0.02 -0.19 -0.04 1.99 1.58 1n8yC1 GLU 532 HG2 -0.10 0.01 -0.61 -0.04 2.34 1.59 1n8yC1 GLU 532 HG3 -0.07 0.19 -0.55 -0.04 2.34 1.87 1n8yC1 TYR 533 H -0.14 0.84 0.26 -0.55 8.29 8.71 1n8yC1 TYR 533 HA -0.16 0.12 0.69 -0.75 4.56 4.46 1n8yC1 TYR 533 HB2 -0.05 0.01 0.04 -0.04 3.06 3.02 1n8yC1 TYR 533 HB3 -0.08 0.02 -0.19 -0.04 2.98 2.68 1n8yC1 TYR 533 HD2 -0.04 0.11 -0.32 -0.04 7.15 6.86 1n8yC1 TYR 533 HE2 -0.03 0.09 -0.34 -0.04 6.85 6.52 1n8yC1 VAL 534 H 0.05 0.15 0.13 -0.55 8.24 8.01 1n8yC1 VAL 534 HA -0.12 0.29 0.75 -0.75 4.13 4.30 1n8yC1 VAL 534 HB 0.02 0.03 0.06 -0.04 2.12 2.19 1n8yC1 VAL 534 HG13 0.17 -0.01 -0.09 -0.04 0.97 1.00 1n8yC1 VAL 534 HG23 -0.23 0.00 -0.13 -0.04 0.95 0.55 1n8yC1 SER 535 H 0.01 0.10 0.03 -0.55 8.46 8.06 1n8yC1 SER 535 HA 0.08 0.02 0.49 -0.75 4.49 4.33 1n8yC1 SER 535 HB2 0.14 0.14 -0.17 -0.04 3.95 4.02 1n8yC1 SER 535 HB3 -0.01 0.05 0.06 -0.04 3.93 3.98 1n8yC1 ASP 536 H 0.06 0.14 0.12 -0.55 8.40 8.17 1n8yC1 ASP 536 HA 0.03 0.04 0.34 -0.75 4.63 4.29 1n8yC1 ASP 536 HB2 0.02 0.17 -0.36 -0.04 2.71 2.50 1n8yC1 ASP 536 HB3 0.01 0.07 0.27 -0.04 2.70 3.01 1n8yC1 LYS 537 H 0.10 -0.02 -0.03 -0.55 8.42 7.92 1n8yC1 LYS 537 HA 0.21 -0.05 0.21 -0.75 4.32 3.93 1n8yC1 LYS 537 HB2 -0.05 0.21 0.12 -0.04 1.87 2.11 1n8yC1 LYS 537 HB3 -0.21 0.15 0.23 -0.04 1.79 1.92 1n8yC1 LYS 537 HG2 -0.07 -0.07 -0.22 -0.04 1.46 1.06 1n8yC1 LYS 537 HG3 -0.18 0.12 -0.05 -0.04 1.46 1.31 1n8yC1 LYS 537 HD2 -0.38 -0.05 -0.02 -0.04 1.69 1.20 1n8yC1 LYS 537 HD3 -0.05 -0.09 -0.01 -0.04 1.68 1.48 1n8yC1 LYS 537 HE2 -0.19 -0.05 -0.02 -0.04 2.99 2.68 1n8yC1 LYS 537 HE3 -0.18 0.03 -0.03 -0.04 2.99 2.76 1n8yC1 ARG 538 H 0.09 -0.09 -0.52 -0.55 8.46 7.39 1n8yC1 ARG 538 HA 0.05 0.25 1.04 -0.75 4.34 4.94 1n8yC1 ARG 538 HB2 -0.01 0.41 0.10 -0.04 1.90 2.36 1n8yC1 ARG 538 HB3 -0.05 -0.05 -0.10 -0.04 1.80 1.56 1n8yC1 ARG 538 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1n8yC1 ARG 538 HG3 0.00 0.05 -0.02 -0.04 1.67 1.65 1n8yC1 ARG 538 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.06 1n8yC1 ARG 538 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.14 1n8yC1 CYS 539 H 0.01 0.66 0.20 -0.55 8.50 8.83 1n8yC1 CYS 539 HA -0.16 0.03 0.51 -0.75 4.58 4.20 1n8yC1 CYS 539 HB2 -0.04 0.01 0.19 -0.04 2.97 3.08 1n8yC1 CYS 539 HB3 -0.10 -0.03 -0.06 -0.04 2.97 2.75 1n8yC1 LEU 540 H -0.38 0.66 0.36 -0.55 8.37 8.46 1n8yC1 LEU 540 HA -0.19 0.22 1.02 -0.75 4.35 4.64 1n8yC1 LEU 540 HB2 -1.22 0.01 0.00 -0.04 1.64 0.40 1n8yC1 LEU 540 HB3 -0.40 0.01 -0.08 -0.04 1.64 1.13 1n8yC1 LEU 540 HG -0.23 0.04 -0.43 -0.04 1.64 0.98 1n8yC1 LEU 540 HD13 -0.16 -0.02 -0.09 -0.04 0.93 0.62 1n8yC1 LEU 540 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 1n8yC1 PRO 541 HA -0.03 0.20 0.50 -0.51 4.44 4.60 1n8yC1 PRO 541 HB2 -0.03 0.15 -0.03 -0.04 2.28 2.33 1n8yC1 PRO 541 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.98 1n8yC1 PRO 541 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 1n8yC1 PRO 541 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 1n8yC1 PRO 541 HD2 -0.08 0.06 0.22 -0.04 3.68 3.84 1n8yC1 PRO 541 HD3 -0.08 0.17 0.17 -0.04 3.65 3.87 1n8yC1 CYS 542 H 0.03 0.59 0.22 -0.55 8.50 8.80 1n8yC1 CYS 542 HA 0.08 0.08 0.51 -0.75 4.58 4.50 1n8yC1 CYS 542 HB2 0.01 0.03 -0.09 -0.04 2.97 2.88 1n8yC1 CYS 542 HB3 0.00 -0.02 -0.08 -0.04 2.97 2.83 1n8yC1 HIS 543 H 0.08 0.08 0.00 -0.55 8.41 8.03 1n8yC1 HIS 543 HA -0.02 0.16 0.52 -0.75 4.63 4.53 1n8yC1 HIS 543 HB2 -0.06 0.15 -0.18 -0.04 3.26 3.14 1n8yC1 HIS 543 HB3 -0.05 -0.10 -0.05 -0.04 3.20 2.96 1n8yC1 HIS 543 HD2 -0.03 0.11 0.14 -0.04 6.97 7.14 1n8yC1 HIS 543 HE1 -0.01 0.02 0.04 -0.04 7.75 7.76 1n8yC1 PRO 544 HA -0.04 0.17 0.46 -0.51 4.44 4.52 1n8yC1 PRO 544 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 1n8yC1 PRO 544 HB3 -0.07 0.05 0.13 -0.04 2.02 2.08 1n8yC1 PRO 544 HG2 -0.32 -0.02 0.08 -0.04 2.03 1.73 1n8yC1 PRO 544 HG3 -0.19 0.06 0.09 -0.04 2.03 1.96 1n8yC1 PRO 544 HD2 -1.28 0.01 0.24 -0.04 3.68 2.60 1n8yC1 PRO 544 HD3 -0.30 0.26 0.22 -0.04 3.65 3.80 1n8yC1 GLU 545 H 0.58 0.01 -0.36 -0.55 8.60 8.29 1n8yC1 GLU 545 HA 0.08 0.21 0.78 -0.75 4.29 4.61 1n8yC1 GLU 545 HB2 0.13 0.04 -0.07 -0.04 2.09 2.14 1n8yC1 GLU 545 HB3 0.07 -0.10 -0.11 -0.04 1.99 1.82 1n8yC1 GLU 545 HG2 0.31 -0.02 -0.09 -0.04 2.34 2.50 1n8yC1 GLU 545 HG3 0.14 -0.02 -0.17 -0.04 2.34 2.26 1n8yC1 CYS 546 H 0.08 0.45 -0.26 -0.55 8.50 8.22 1n8yC1 CYS 546 HA -0.02 0.13 0.76 -0.75 4.58 4.69 1n8yC1 CYS 546 HB2 0.00 0.09 -0.03 -0.04 2.97 2.99 1n8yC1 CYS 546 HB3 -0.02 0.11 -0.02 -0.04 2.97 3.00 1n8yC1 GLN 547 H -0.04 0.76 0.23 -0.55 8.47 8.87 1n8yC1 GLN 547 HA -0.06 0.15 0.65 -0.75 4.36 4.34 1n8yC1 GLN 547 HB2 -0.08 0.01 -0.54 -0.04 2.15 1.51 1n8yC1 GLN 547 HB3 -0.03 -0.09 -0.24 -0.04 2.02 1.62 1n8yC1 GLN 547 HG2 -0.03 -0.03 -0.15 -0.04 2.40 2.15 1n8yC1 GLN 547 HG3 -0.02 0.08 -0.30 -0.04 2.39 2.11 1n8yC1 GLN 547 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.84 1n8yC1 GLN 547 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1n8yC1 PRO 548 HA -0.00 -0.03 0.46 -0.51 4.44 4.35 1n8yC1 PRO 548 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.19 1n8yC1 PRO 548 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 1n8yC1 PRO 548 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1n8yC1 PRO 548 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1n8yC1 PRO 548 HD2 -0.03 0.04 0.20 -0.04 3.68 3.84 1n8yC1 PRO 548 HD3 -0.04 0.38 0.29 -0.04 3.65 4.25 1n8yC1 GLN 549 H 0.02 0.13 0.15 -0.55 8.47 8.23 1n8yC1 GLN 549 HA 0.03 0.09 0.75 -0.75 4.36 4.48 1n8yC1 GLN 549 HB2 0.07 0.36 -0.07 -0.04 2.15 2.47 1n8yC1 GLN 549 HB3 0.07 -0.38 0.07 -0.04 2.02 1.74 1n8yC1 GLN 549 HG2 0.02 0.09 0.04 -0.04 2.40 2.52 1n8yC1 GLN 549 HG3 0.05 0.06 -0.02 -0.04 2.39 2.44 1n8yC1 GLN 549 HE21 0.01 -0.06 -0.20 -0.04 6.97 6.68 1n8yC1 GLN 549 HE22 0.01 0.27 -0.64 -0.04 7.69 7.28 1n8yC1 ASN 550 H 0.04 0.12 0.16 -0.55 8.53 8.30 1n8yC1 ASN 550 HA 0.05 0.20 0.63 -0.75 4.76 4.89 1n8yC1 ASN 550 HB2 0.03 -0.02 0.14 -0.04 2.88 2.98 1n8yC1 ASN 550 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.74 1n8yC1 ASN 550 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1n8yC1 ASN 550 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1n8yC1 SER 551 H 0.07 -0.10 -0.08 -0.55 8.46 7.81 1n8yC1 SER 551 HA 0.04 0.20 0.74 -0.75 4.49 4.72 1n8yC1 SER 551 HB2 0.05 0.00 0.02 -0.04 3.95 3.97 1n8yC1 SER 551 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 1n8yC1 SER 552 H 0.13 -0.04 0.03 -0.55 8.46 8.04 1n8yC1 SER 552 HA 0.38 0.20 0.88 -0.75 4.49 5.19 1n8yC1 SER 552 HB2 0.16 -0.05 0.15 -0.04 3.95 4.16 1n8yC1 SER 552 HB3 0.11 -0.03 -0.07 -0.04 3.93 3.91 1n8yC1 GLU 553 H 0.25 0.05 0.14 -0.55 8.60 8.49 1n8yC1 GLU 553 HA -0.20 0.21 0.58 -0.75 4.29 4.13 1n8yC1 GLU 553 HB2 0.04 -0.07 0.14 -0.04 2.09 2.17 1n8yC1 GLU 553 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1n8yC1 GLU 553 HG2 -0.24 0.08 0.17 -0.04 2.34 2.32 1n8yC1 GLU 553 HG3 -0.61 0.00 0.11 -0.04 2.34 1.81 1n8yC1 THR 554 H -0.09 0.23 0.29 -0.55 8.28 8.16 1n8yC1 THR 554 HA 0.01 0.16 0.83 -0.75 4.39 4.63 1n8yC1 THR 554 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1n8yC1 THR 554 HG23 -0.01 0.07 -0.23 -0.04 1.22 1.00 1n8yC1 CYS 555 H -0.03 0.24 0.13 -0.55 8.50 8.29 1n8yC1 CYS 555 HA -0.06 0.13 0.66 -0.75 4.58 4.56 1n8yC1 CYS 555 HB2 -0.25 0.06 0.12 -0.04 2.97 2.86 1n8yC1 CYS 555 HB3 -0.08 0.01 -0.12 -0.04 2.97 2.74 1n8yC1 PHE 556 H -0.57 0.50 0.26 -0.55 8.34 7.97 1n8yC1 PHE 556 HA -0.15 0.17 0.83 -0.75 4.62 4.71 1n8yC1 PHE 556 HB2 -0.09 -0.02 0.19 -0.04 3.15 3.19 1n8yC1 PHE 556 HB3 -0.07 0.01 -0.05 -0.04 3.06 2.91 1n8yC1 PHE 556 HD2 -0.08 -0.02 -0.14 -0.04 7.28 7.00 1n8yC1 PHE 556 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.21 1n8yC1 PHE 556 HZ -0.05 0.03 -0.04 -0.04 7.32 7.21 1n8yC1 GLY 557 H -0.71 0.23 0.16 -0.55 8.43 7.56 1n8yC1 GLY 557 HA2 -1.58 0.16 0.29 -0.51 4.01 2.37 1n8yC1 GLY 557 HA3 -0.59 -0.02 0.40 -0.51 4.01 3.29 1n8yC1 SER 558 H -0.20 0.11 0.13 -0.55 8.46 7.95 1n8yC1 SER 558 HA 0.08 0.30 0.47 -0.75 4.49 4.58 1n8yC1 SER 558 HB2 0.05 -0.06 0.10 -0.04 3.95 4.00 1n8yC1 SER 558 HB3 0.07 -0.00 -0.03 -0.04 3.93 3.93 1n8yC1 GLU 559 H -0.15 0.02 -0.03 -0.55 8.60 7.89 1n8yC1 GLU 559 HA 0.02 0.21 0.57 -0.75 4.29 4.33 1n8yC1 GLU 559 HB2 -0.12 -0.01 0.07 -0.04 2.09 1.99 1n8yC1 GLU 559 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.97 1n8yC1 GLU 559 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.24 1n8yC1 GLU 559 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 1n8yC1 ALA 560 H -0.30 0.21 0.20 -0.55 8.40 7.97 1n8yC1 ALA 560 HA -0.46 0.09 0.52 -0.75 4.34 3.73 1n8yC1 ALA 560 HB3 -0.55 0.04 0.18 -0.04 1.41 1.04 1n8yC1 ASP 561 H -0.16 -0.02 -0.48 -0.55 8.40 7.19 1n8yC1 ASP 561 HA -0.09 0.34 0.52 -0.75 4.63 4.64 1n8yC1 ASP 561 HB2 -0.10 0.01 -0.12 -0.04 2.71 2.46 1n8yC1 ASP 561 HB3 -0.06 0.06 0.04 -0.04 2.70 2.70 1n8yC1 GLN 562 H -0.23 0.61 -0.32 -0.55 8.47 7.98 1n8yC1 GLN 562 HA -0.50 0.32 0.82 -0.75 4.36 4.25 1n8yC1 GLN 562 HB2 -0.52 0.06 -0.07 -0.04 2.15 1.58 1n8yC1 GLN 562 HB3 -1.36 -0.10 0.07 -0.04 2.02 0.59 1n8yC1 GLN 562 HG2 -0.41 0.14 -0.23 -0.04 2.40 1.85 1n8yC1 GLN 562 HG3 -0.28 -0.14 -0.21 -0.04 2.39 1.72 1n8yC1 GLN 562 HE21 -0.18 0.03 0.00 -0.04 6.97 6.79 1n8yC1 GLN 562 HE22 -0.26 0.10 -0.09 -0.04 7.69 7.39 1n8yC1 CYS 563 H -0.14 0.19 -0.24 -0.55 8.50 7.76 1n8yC1 CYS 563 HA -0.09 0.15 0.76 -0.75 4.58 4.64 1n8yC1 CYS 563 HB2 -0.05 0.00 -0.16 -0.04 2.97 2.73 1n8yC1 CYS 563 HB3 -0.04 0.09 0.15 -0.04 2.97 3.13 1n8yC1 ALA 564 H 0.02 0.59 0.12 -0.55 8.40 8.58 1n8yC1 ALA 564 HA 0.07 0.01 0.55 -0.75 4.34 4.22 1n8yC1 ALA 564 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1n8yC1 ALA 565 H -0.00 0.23 0.03 -0.55 8.40 8.11 1n8yC1 ALA 565 HA -0.00 0.12 0.46 -0.75 4.34 4.17 1n8yC1 ALA 565 HB3 0.00 0.04 -0.11 -0.04 1.41 1.30 1n8yC1 CYS 566 H -0.01 0.17 0.06 -0.55 8.50 8.17 1n8yC1 CYS 566 HA -0.04 0.20 0.71 -0.75 4.58 4.69 1n8yC1 CYS 566 HB2 -0.00 0.05 -0.09 -0.04 2.97 2.89 1n8yC1 CYS 566 HB3 -0.01 0.04 -0.11 -0.04 2.97 2.85 1n8yC1 ALA 567 H -0.13 0.73 0.18 -0.55 8.40 8.64 1n8yC1 ALA 567 HA -0.20 0.06 0.50 -0.75 4.34 3.94 1n8yC1 ALA 567 HB3 -0.41 0.00 -0.09 -0.04 1.41 0.87 1n8yC1 HIS 568 H -0.16 0.01 -0.17 -0.55 8.41 7.56 1n8yC1 HIS 568 HA -0.21 0.24 0.99 -0.75 4.63 4.90 1n8yC1 HIS 568 HB2 -0.23 0.02 0.20 -0.04 3.26 3.22 1n8yC1 HIS 568 HB3 -0.64 0.02 0.09 -0.04 3.20 2.63 1n8yC1 HIS 568 HD2 -0.16 0.03 -0.01 -0.04 6.97 6.79 1n8yC1 HIS 568 HE1 -0.05 0.02 -0.05 -0.04 7.75 7.63 1n8yC1 TYR 569 H 0.03 0.47 0.25 -0.55 8.29 8.49 1n8yC1 TYR 569 HA 0.03 0.34 0.95 -0.75 4.56 5.13 1n8yC1 TYR 569 HB2 0.03 -0.01 -0.16 -0.04 3.06 2.88 1n8yC1 TYR 569 HB3 0.01 -0.04 0.01 -0.04 2.98 2.92 1n8yC1 TYR 569 HD2 0.03 0.01 -0.18 -0.04 7.15 6.97 1n8yC1 TYR 569 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1n8yC1 LYS 570 H 0.12 0.53 0.35 -0.55 8.42 8.87 1n8yC1 LYS 570 HA 0.04 0.21 0.87 -0.75 4.32 4.68 1n8yC1 LYS 570 HB2 0.03 0.02 -0.21 -0.04 1.87 1.68 1n8yC1 LYS 570 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1n8yC1 LYS 570 HG2 -0.00 0.04 -0.41 -0.04 1.46 1.04 1n8yC1 LYS 570 HG3 -0.01 0.03 -0.39 -0.04 1.46 1.06 1n8yC1 LYS 570 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.47 1n8yC1 LYS 570 HD3 0.00 -0.04 -0.12 -0.04 1.68 1.49 1n8yC1 LYS 570 HE2 -0.01 0.03 -0.23 -0.04 2.99 2.74 1n8yC1 LYS 570 HE3 -0.01 0.01 -0.27 -0.04 2.99 2.67 1n8yC1 ASP 571 H -0.00 0.79 0.11 -0.55 8.40 8.75 1n8yC1 ASP 571 HA -0.03 0.11 0.91 -0.75 4.63 4.88 1n8yC1 ASP 571 HB2 -0.00 -0.01 -0.10 -0.04 2.71 2.57 1n8yC1 ASP 571 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 1n8yC1 SER 572 H -0.03 0.22 0.09 -0.55 8.46 8.20 1n8yC1 SER 572 HA -0.02 0.06 0.34 -0.75 4.49 4.11 1n8yC1 SER 572 HB2 -0.03 0.02 0.04 -0.04 3.95 3.95 1n8yC1 SER 572 HB3 -0.03 0.16 0.22 -0.04 3.93 4.24 1n8yC1 SER 573 H -0.03 0.11 0.24 -0.55 8.46 8.24 1n8yC1 SER 573 HA -0.02 0.30 0.87 -0.75 4.49 4.88 1n8yC1 SER 573 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 1n8yC1 SER 573 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 1n8yC1 SER 574 H -0.04 0.48 -0.07 -0.55 8.46 8.28 1n8yC1 SER 574 HA -0.08 0.41 1.02 -0.75 4.49 5.09 1n8yC1 SER 574 HB2 -0.14 -0.04 -0.15 -0.04 3.95 3.59 1n8yC1 SER 574 HB3 -0.09 -0.07 -0.31 -0.04 3.93 3.41 1n8yC1 CYS 575 H -0.12 0.40 0.18 -0.55 8.50 8.41 1n8yC1 CYS 575 HA -0.01 0.24 0.71 -0.75 4.58 4.77 1n8yC1 CYS 575 HB2 -0.08 -0.13 0.06 -0.04 2.97 2.78 1n8yC1 CYS 575 HB3 -0.02 0.04 0.09 -0.04 2.97 3.04 1n8yC1 VAL 576 H 0.05 0.68 0.21 -0.55 8.24 8.63 1n8yC1 VAL 576 HA 0.04 0.11 0.85 -0.75 4.13 4.38 1n8yC1 VAL 576 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 1n8yC1 VAL 576 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 1n8yC1 VAL 576 HG23 0.10 -0.02 -0.35 -0.04 0.95 0.64 1n8yC1 ALA 577 H 0.06 0.16 0.13 -0.55 8.40 8.20 1n8yC1 ALA 577 HA -0.04 0.10 0.50 -0.75 4.34 4.14 1n8yC1 ALA 577 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1n8yC1 ARG 578 H 0.08 0.17 -0.14 -0.55 8.46 8.01 1n8yC1 ARG 578 HA 0.30 0.13 0.63 -0.75 4.34 4.65 1n8yC1 ARG 578 HB2 0.05 -0.10 -0.12 -0.04 1.90 1.69 1n8yC1 ARG 578 HB3 0.07 0.18 -0.10 -0.04 1.80 1.91 1n8yC1 ARG 578 HG2 0.09 0.15 0.07 -0.04 1.67 1.94 1n8yC1 ARG 578 HG3 0.02 -0.05 -0.15 -0.04 1.67 1.45 1n8yC1 ARG 578 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 1n8yC1 ARG 578 HD3 0.09 0.02 0.03 -0.04 3.22 3.31 1n8yC1 CYS 579 H 0.12 0.14 0.01 -0.55 8.50 8.22 1n8yC1 CYS 579 HA 0.02 0.10 0.53 -0.75 4.58 4.48 1n8yC1 CYS 579 HB2 -0.02 0.03 -0.08 -0.04 2.97 2.86 1n8yC1 CYS 579 HB3 -0.02 0.07 -0.35 -0.04 2.97 2.63 1n8yC1 PRO 580 HA -0.06 0.07 0.47 -0.51 4.44 4.41 1n8yC1 PRO 580 HB2 -0.12 0.05 -0.06 -0.04 2.28 2.11 1n8yC1 PRO 580 HB3 -0.07 0.03 0.04 -0.04 2.02 1.98 1n8yC1 PRO 580 HG2 -0.04 -0.02 -0.01 -0.04 2.03 1.92 1n8yC1 PRO 580 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.97 1n8yC1 PRO 580 HD2 -0.02 0.03 0.12 -0.04 3.68 3.76 1n8yC1 PRO 580 HD3 -0.02 0.17 0.10 -0.04 3.65 3.86 1n8yC1 SER 581 H -0.07 0.25 0.16 -0.55 8.46 8.26 1n8yC1 SER 581 HA 0.02 0.03 0.92 -0.75 4.49 4.70 1n8yC1 SER 581 HB2 0.26 -0.00 0.08 -0.04 3.95 4.25 1n8yC1 SER 581 HB3 0.46 0.02 0.14 -0.04 3.93 4.52 1n8yC1 GLY 582 H -1.75 0.24 0.08 -0.55 8.43 6.45 1n8yC1 GLY 582 HA2 -1.87 -0.02 0.14 -0.51 4.01 1.75 1n8yC1 GLY 582 HA3 -1.34 0.04 0.41 -0.51 4.01 2.60 1n8yC1 VAL 583 H -0.47 0.39 -0.01 -0.55 8.24 7.61 1n8yC1 VAL 583 HA -0.21 0.21 0.91 -0.75 4.13 4.29 1n8yC1 VAL 583 HB -0.17 -0.05 0.06 -0.04 2.12 1.92 1n8yC1 VAL 583 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.65 1n8yC1 VAL 583 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 1n8yC1 LYS 584 H -0.12 0.21 0.12 -0.55 8.42 8.07 1n8yC1 LYS 584 HA -0.13 0.24 0.82 -0.75 4.32 4.49 1n8yC1 LYS 584 HB2 -0.07 -0.08 0.09 -0.04 1.87 1.77 1n8yC1 LYS 584 HB3 -0.06 0.28 -0.08 -0.04 1.79 1.89 1n8yC1 LYS 584 HG2 -0.11 0.03 -0.73 -0.04 1.46 0.61 1n8yC1 LYS 584 HG3 -0.12 -0.11 -0.31 -0.04 1.46 0.88 1n8yC1 LYS 584 HD2 -0.01 0.18 0.01 -0.04 1.69 1.83 1n8yC1 LYS 584 HD3 -0.00 0.15 -0.11 -0.04 1.68 1.67 1n8yC1 LYS 584 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1n8yC1 LYS 584 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1n8yC1 PRO 585 HA -0.05 0.02 0.44 -0.51 4.44 4.34 1n8yC1 PRO 585 HB2 -0.04 -0.04 -0.14 -0.04 2.28 2.02 1n8yC1 PRO 585 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1n8yC1 PRO 585 HG2 -0.07 0.03 0.03 -0.04 2.03 1.98 1n8yC1 PRO 585 HG3 -0.07 0.02 0.03 -0.04 2.03 1.97 1n8yC1 PRO 585 HD2 -0.09 0.16 0.13 -0.04 3.68 3.83 1n8yC1 PRO 585 HD3 -0.11 0.29 0.31 -0.04 3.65 4.11 1n8yC1 ASP 586 H -0.02 0.07 0.10 -0.55 8.40 8.00 1n8yC1 ASP 586 HA -0.02 0.09 0.23 -0.75 4.63 4.18 1n8yC1 ASP 586 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 1n8yC1 ASP 586 HB3 -0.01 -0.10 0.20 -0.04 2.70 2.75 1n8yC1 LEU 587 H -0.00 0.04 -0.08 -0.55 8.37 7.77 1n8yC1 LEU 587 HA 0.01 0.16 0.22 -0.75 4.35 3.99 1n8yC1 LEU 587 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 1n8yC1 LEU 587 HB3 0.01 0.01 0.16 -0.04 1.64 1.78 1n8yC1 LEU 587 HG 0.00 -0.08 0.01 -0.04 1.64 1.53 1n8yC1 LEU 587 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1n8yC1 LEU 587 HD23 0.00 0.02 -0.08 -0.04 0.89 0.80 1n8yC1 SER 588 H 0.00 0.80 -0.26 -0.55 8.46 8.46 1n8yC1 SER 588 HA 0.07 0.09 0.93 -0.75 4.49 4.82 1n8yC1 SER 588 HB2 -0.02 -0.06 -0.23 -0.04 3.95 3.60 1n8yC1 SER 588 HB3 -0.05 0.15 -0.08 -0.04 3.93 3.91 1n8yC1 TYR 589 H 0.25 0.11 0.14 -0.55 8.29 8.23 1n8yC1 TYR 589 HA 0.00 0.19 0.64 -0.75 4.56 4.63 1n8yC1 TYR 589 HB2 0.02 0.02 0.09 -0.04 3.06 3.14 1n8yC1 TYR 589 HB3 0.01 -0.01 0.08 -0.04 2.98 3.02 1n8yC1 TYR 589 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 1n8yC1 TYR 589 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1n8yC1 MET 590 H -0.44 -0.02 -0.14 -0.55 8.47 7.33 1n8yC1 MET 590 HA -0.54 0.16 0.52 -0.75 4.52 3.90 1n8yC1 MET 590 HB2 -0.86 -0.04 0.04 -0.04 2.15 1.24 1n8yC1 MET 590 HB3 -0.36 -0.06 0.11 -0.04 2.03 1.68 1n8yC1 MET 590 HG2 -0.14 -0.05 -0.05 -0.04 2.63 2.34 1n8yC1 MET 590 HG3 -0.16 0.09 -0.33 -0.04 2.56 2.12 1n8yC1 MET 590 HE3 -0.07 -0.02 -0.01 -0.04 2.10 1.96 1n8yC1 PRO 591 HA -0.21 0.21 0.32 -0.51 4.44 4.24 1n8yC1 PRO 591 HB2 -0.40 -0.07 -0.16 -0.04 2.28 1.60 1n8yC1 PRO 591 HB3 -0.32 0.05 -0.26 -0.04 2.02 1.45 1n8yC1 PRO 591 HG2 0.15 -0.02 0.04 -0.04 2.03 2.16 1n8yC1 PRO 591 HG3 -0.03 0.15 -0.03 -0.04 2.03 2.07 1n8yC1 PRO 591 HD2 0.06 -0.02 0.21 -0.04 3.68 3.88 1n8yC1 PRO 591 HD3 -0.09 0.30 0.41 -0.04 3.65 4.23 1n8yC1 ILE 592 H -0.29 0.70 0.20 -0.55 8.25 8.31 1n8yC1 ILE 592 HA -0.09 0.13 0.83 -0.75 4.18 4.30 1n8yC1 ILE 592 HB -0.16 0.04 0.17 -0.04 1.89 1.91 1n8yC1 ILE 592 HG12 -0.06 -0.02 -0.03 -0.04 1.49 1.35 1n8yC1 ILE 592 HG13 -0.10 0.06 -0.20 -0.04 1.21 0.93 1n8yC1 ILE 592 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1n8yC1 ILE 592 HD13 -0.07 -0.00 -0.02 -0.04 0.88 0.74 1n8yC1 TRP 593 H 0.14 0.28 0.18 -0.55 7.97 8.02 1n8yC1 TRP 593 HA 0.01 0.03 1.00 -0.75 4.62 4.90 1n8yC1 TRP 593 HB2 0.01 0.09 0.22 -0.04 3.23 3.51 1n8yC1 TRP 593 HB3 0.02 0.03 0.07 -0.04 3.23 3.32 1n8yC1 TRP 593 HD1 -0.01 0.08 -0.02 -0.04 7.22 7.23 1n8yC1 TRP 593 HE1 -0.00 0.00 -0.05 -0.04 10.20 10.11 1n8yC1 TRP 593 HE3 0.01 0.08 0.10 -0.04 7.59 7.74 1n8yC1 TRP 593 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.40 1n8yC1 TRP 593 HZ3 0.01 0.04 -0.12 -0.04 7.13 7.02 1n8yC1 TRP 593 HH2 0.00 0.03 -0.08 -0.04 7.19 7.11 1n8yC1 LYS 594 H 0.16 0.68 0.36 -0.55 8.42 9.06 1n8yC1 LYS 594 HA 0.11 0.14 1.05 -0.75 4.32 4.87 1n8yC1 LYS 594 HB2 -0.01 0.01 -0.06 -0.04 1.87 1.77 1n8yC1 LYS 594 HB3 -0.08 -0.07 -0.03 -0.04 1.79 1.57 1n8yC1 LYS 594 HG2 -0.00 0.04 -0.29 -0.04 1.46 1.17 1n8yC1 LYS 594 HG3 -0.01 -0.07 -0.35 -0.04 1.46 0.99 1n8yC1 LYS 594 HD2 -0.05 -0.06 -0.15 -0.04 1.69 1.39 1n8yC1 LYS 594 HD3 -0.08 0.05 -0.56 -0.04 1.68 1.05 1n8yC1 LYS 594 HE2 -0.03 0.01 -0.13 -0.04 2.99 2.80 1n8yC1 LYS 594 HE3 -0.04 -0.03 -0.11 -0.04 2.99 2.77 1n8yC1 TYR 595 H -0.25 0.59 0.33 -0.55 8.29 8.40 1n8yC1 TYR 595 HA -0.04 0.13 0.66 -0.75 4.56 4.55 1n8yC1 TYR 595 HB2 -0.03 0.05 0.05 -0.04 3.06 3.08 1n8yC1 TYR 595 HB3 0.01 -0.00 -0.18 -0.04 2.98 2.76 1n8yC1 TYR 595 HD2 -0.02 0.09 -0.32 -0.04 7.15 6.87 1n8yC1 TYR 595 HE2 -0.01 0.11 -0.19 -0.04 6.85 6.72 1n8yC1 PRO 596 HA -0.28 0.08 0.27 -0.51 4.44 4.00 1n8yC1 PRO 596 HB2 -0.43 0.14 -0.04 -0.04 2.28 1.92 1n8yC1 PRO 596 HB3 -1.07 -0.02 -0.04 -0.04 2.02 0.85 1n8yC1 PRO 596 HG2 -0.15 0.06 0.11 -0.04 2.03 2.01 1n8yC1 PRO 596 HG3 -0.55 0.04 0.06 -0.04 2.03 1.54 1n8yC1 PRO 596 HD2 0.04 0.11 0.20 -0.04 3.68 3.98 1n8yC1 PRO 596 HD3 -0.16 0.08 0.14 -0.04 3.65 3.67 1n8yC1 ASP 597 H -0.18 1.10 0.32 -0.55 8.40 9.09 1n8yC1 ASP 597 HA 0.02 0.09 0.54 -0.75 4.63 4.52 1n8yC1 ASP 597 HB2 -0.06 -0.02 0.30 -0.04 2.71 2.89 1n8yC1 ASP 597 HB3 -0.01 -0.46 -0.02 -0.04 2.70 2.18 1n8yC1 GLU 598 H 0.04 0.15 0.16 -0.55 8.60 8.41 1n8yC1 GLU 598 HA 0.04 0.18 0.62 -0.75 4.29 4.37 1n8yC1 GLU 598 HB2 0.03 0.04 0.11 -0.04 2.09 2.24 1n8yC1 GLU 598 HB3 0.04 0.02 0.15 -0.04 1.99 2.15 1n8yC1 GLU 598 HG2 0.03 -0.12 0.10 -0.04 2.34 2.30 1n8yC1 GLU 598 HG3 0.02 0.05 -0.17 -0.04 2.34 2.20 1n8yC1 GLU 599 H 0.02 -0.03 -0.24 -0.55 8.60 7.80 1n8yC1 GLU 599 HA 0.04 0.31 0.85 -0.75 4.29 4.73 1n8yC1 GLU 599 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1n8yC1 GLU 599 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 1n8yC1 GLU 599 HG2 0.02 -0.01 -0.21 -0.04 2.34 2.10 1n8yC1 GLU 599 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.27 1n8yC1 GLY 600 H 0.03 0.29 -0.52 -0.55 8.43 7.68 1n8yC1 GLY 600 HA2 0.09 0.07 0.19 -0.51 4.01 3.85 1n8yC1 GLY 600 HA3 0.19 0.27 0.44 -0.51 4.01 4.39 1n8yC1 ILE 601 H -0.02 -0.08 -0.10 -0.55 8.25 7.50 1n8yC1 ILE 601 HA -0.01 0.24 0.86 -0.75 4.18 4.52 1n8yC1 ILE 601 HB -0.05 -0.12 0.09 -0.04 1.89 1.76 1n8yC1 ILE 601 HG12 -0.00 -0.10 -0.15 -0.04 1.49 1.20 1n8yC1 ILE 601 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.13 1n8yC1 ILE 601 HG23 -0.05 0.05 -0.08 -0.04 0.93 0.81 1n8yC1 ILE 601 HD13 0.01 0.04 -0.21 -0.04 0.88 0.68 1n8yC1 CYS 602 H -0.06 0.83 0.38 -0.55 8.50 9.10 1n8yC1 CYS 602 HA -0.22 0.10 0.41 -0.75 4.58 4.12 1n8yC1 CYS 602 HB2 -0.06 -0.04 0.25 -0.04 2.97 3.08 1n8yC1 CYS 602 HB3 -0.09 -0.01 -0.03 -0.04 2.97 2.80 1n8yC1 GLN 603 H -0.52 0.77 0.47 -0.55 8.47 8.64 1n8yC1 GLN 603 HA -0.19 0.16 0.90 -0.75 4.36 4.48 1n8yC1 GLN 603 HB2 -1.27 0.02 0.08 -0.04 2.15 0.93 1n8yC1 GLN 603 HB3 -0.28 0.07 0.04 -0.04 2.02 1.81 1n8yC1 GLN 603 HG2 -0.29 0.05 0.01 -0.04 2.40 2.13 1n8yC1 GLN 603 HG3 -0.15 -0.06 0.02 -0.04 2.39 2.16 1n8yC1 GLN 603 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.82 1n8yC1 GLN 603 HE22 -0.08 -0.10 -0.04 -0.04 7.69 7.43 1n8yC1 PRO 604 HA 0.04 0.13 0.69 -0.51 4.44 4.80 1n8yC1 PRO 604 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 1n8yC1 PRO 604 HB3 0.04 0.05 0.10 -0.04 2.02 2.18 1n8yC1 PRO 604 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1n8yC1 PRO 604 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1n8yC1 PRO 604 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1n8yC1 PRO 604 HD3 -0.07 0.15 0.25 -0.04 3.65 3.94 1n8yC1 CYS 605 H 0.20 0.63 0.41 -0.55 8.50 9.19 1n8yC1 CYS 605 HA 0.27 0.06 0.58 -0.75 4.58 4.73 1n8yC1 CYS 605 HB2 0.24 0.09 0.12 -0.04 2.97 3.38 1n8yC1 CYS 605 HB3 0.06 -0.07 0.03 -0.04 2.97 2.95 1n8yC1 PRO 606 HA 0.05 0.11 0.29 -0.51 4.44 4.38 1n8yC1 PRO 606 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 1n8yC1 PRO 606 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1n8yC1 PRO 606 HG2 -0.05 0.00 0.06 -0.04 2.03 2.00 1n8yC1 PRO 606 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1n8yC1 PRO 606 HD2 -0.03 0.06 0.15 -0.04 3.68 3.81 1n8yC1 PRO 606 HD3 0.02 0.13 0.26 -0.04 3.65 4.02 1n8yC1 ILE 607 H -0.01 0.11 -0.44 -0.55 8.25 7.37 1n8yC1 ILE 607 HA -0.02 0.12 0.79 -0.75 4.18 4.31 1n8yC1 ILE 607 HB -0.10 -0.04 -0.02 -0.04 1.89 1.69 1n8yC1 ILE 607 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.39 1n8yC1 ILE 607 HG13 -0.04 0.04 -0.42 -0.04 1.21 0.75 1n8yC1 ILE 607 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.63 1n8yC1 ILE 607 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 1n8yC1 ASN 608 H -0.01 0.09 0.03 -0.55 8.53 8.09 1n8yC1 ASN 608 HA 0.11 0.30 0.73 -0.75 4.76 5.14 1n8yC1 ASN 608 HB2 0.06 -0.03 0.08 -0.04 2.88 2.94 1n8yC1 ASN 608 HB3 0.12 0.04 0.06 -0.04 2.79 2.97 1n8yC1 ASN 608 HD21 0.05 0.03 -0.08 -0.04 7.03 6.99 1n8yC1 ASN 608 HD22 0.05 -0.04 -0.03 -0.04 7.74 7.68