============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 2 1.040 34.912 -8.585 15.801 -99.200 -91.000 TRP6 2 1.020 35.819 -6.616 14.870 -99.200 -91.000 PHE 9 1.000 23.714 4.299 13.751 -99.200 -91.000 PHE 17 1.000 31.175 -7.956 21.870 -99.200 -91.000 HIS 18 0.900 28.476 -11.222 26.022 -99.200 -91.000 TRP 21 1.040 21.711 -20.075 22.526 -99.200 -91.000 TRP6 21 1.020 20.625 -19.162 24.403 -99.200 -91.000 PHE 29 1.000 13.226 -13.631 21.504 -99.200 -91.000 TRP 43 1.040 16.775 -6.900 27.214 -99.200 -91.000 TRP6 43 1.020 18.920 -7.734 26.595 -99.200 -91.000 PHE 45 1.000 14.705 -17.576 25.164 -99.200 -91.000 TYR 49 0.840 13.447 -20.757 28.751 -99.200 -91.000 TRP 60 1.040 6.427 -27.227 21.275 -99.200 -91.000 TRP6 60 1.020 4.460 -26.158 20.572 -99.200 -91.000 TYR 73 0.840 1.563 -17.039 20.250 -99.200 -91.000 PHE 83 1.000 20.271 -20.858 17.783 -99.200 -91.000 TYR 87 0.840 25.541 -21.923 20.101 -99.200 -91.000 TRP 92 1.040 27.847 -24.481 15.246 -99.200 -91.000 TRP6 92 1.020 28.428 -22.195 15.378 -99.200 -91.000 TYR 94 0.840 31.413 -18.719 8.521 -99.200 -91.000 HIS 99 0.900 14.875 -25.210 12.732 -99.200 -91.000 TYR 104 0.840 18.595 -9.642 11.669 -99.200 -91.000 TYR 109 0.840 29.390 -16.306 14.148 -99.200 -91.000 PHE 112 1.000 27.012 -6.258 15.484 -99.200 -91.000 TRP 117 1.040 34.581 -5.278 10.090 -99.200 -91.000 TRP6 117 1.020 34.700 -3.235 8.914 -99.200 -91.000 HIS 121 0.900 29.003 -7.513 0.339 -99.200 -91.000 HIS 125 0.900 16.594 1.728 8.749 -99.200 -91.000 TYR 130 0.840 28.245 -1.839 14.328 -99.200 -91.000 HIS 131 0.900 28.724 -3.549 6.330 -99.200 -91.000 TRP 133 1.040 29.391 4.687 13.450 -99.200 -91.000 TRP6 133 1.020 30.532 2.936 14.603 -99.200 -91.000 TRP 135 1.040 32.221 -0.838 4.929 -99.200 -91.000 TRP6 135 1.020 34.449 -1.500 4.389 -99.200 -91.000 HIS 138 0.900 38.427 0.468 8.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ihoA1 LYS 437 HA 0.14 0.00 0.10 -0.75 4.32 3.82 3ihoA1 LYS 437 HB2 0.09 -0.03 0.05 -0.04 1.87 1.95 3ihoA1 LYS 437 HB3 0.11 -0.03 0.10 -0.04 1.79 1.93 3ihoA1 LYS 437 HG2 0.08 0.01 0.02 -0.04 1.46 1.53 3ihoA1 LYS 437 HG3 0.08 -0.00 0.02 -0.04 1.46 1.52 3ihoA1 LYS 437 HD2 0.05 -0.02 0.02 -0.04 1.69 1.71 3ihoA1 LYS 437 HD3 0.07 -0.01 0.03 -0.04 1.68 1.73 3ihoA1 LYS 437 HE2 0.06 -0.00 0.03 -0.04 2.99 3.04 3ihoA1 LYS 437 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 3ihoA1 TRP 438 H 0.32 0.22 0.07 -0.55 7.97 8.03 3ihoA1 TRP 438 HA 0.04 0.05 0.81 -0.75 4.62 4.76 3ihoA1 TRP 438 HB2 0.05 -0.07 0.03 -0.04 3.23 3.19 3ihoA1 TRP 438 HB3 0.06 0.07 0.05 -0.04 3.23 3.37 3ihoA1 TRP 438 HD1 0.02 0.11 -0.75 -0.04 7.22 6.56 3ihoA1 TRP 438 HE1 -0.07 0.28 -0.00 -0.04 10.20 10.37 3ihoA1 TRP 438 HE3 0.05 0.00 -0.00 -0.04 7.59 7.59 3ihoA1 TRP 438 HZ2 -0.31 0.03 0.03 -0.04 7.44 7.15 3ihoA1 TRP 438 HZ3 0.08 -0.03 -0.01 -0.04 7.13 7.13 3ihoA1 TRP 438 HH2 -0.34 -0.04 -0.00 -0.04 7.19 6.77 3ihoA1 THR 439 H -0.52 0.16 -0.02 -0.55 8.28 7.34 3ihoA1 THR 439 HA -0.83 0.22 0.74 -0.75 4.39 3.77 3ihoA1 THR 439 HB -0.32 -0.05 0.11 -0.04 4.32 4.02 3ihoA1 THR 439 HG23 -0.15 0.01 -0.14 -0.04 1.22 0.90 3ihoA1 PRO 440 HA -0.82 0.06 0.46 -0.51 4.44 3.63 3ihoA1 PRO 440 HB2 -0.10 -0.03 -0.02 -0.04 2.28 2.09 3ihoA1 PRO 440 HB3 -0.16 0.02 0.03 -0.04 2.02 1.87 3ihoA1 PRO 440 HG2 -1.01 -0.07 0.08 -0.04 2.03 1.00 3ihoA1 PRO 440 HG3 -0.10 0.06 0.14 -0.04 2.03 2.10 3ihoA1 PRO 440 HD2 -1.74 0.12 0.20 -0.04 3.68 2.22 3ihoA1 PRO 440 HD3 -1.33 0.25 -0.13 -0.04 3.65 2.41 3ihoA1 PRO 441 HA -0.04 0.00 0.39 -0.51 4.44 4.27 3ihoA1 PRO 441 HB2 0.41 -0.04 -0.02 -0.04 2.28 2.59 3ihoA1 PRO 441 HB3 0.18 0.03 0.09 -0.04 2.02 2.28 3ihoA1 PRO 441 HG2 -0.15 0.00 0.08 -0.04 2.03 1.92 3ihoA1 PRO 441 HG3 -0.14 0.07 0.12 -0.04 2.03 2.04 3ihoA1 PRO 441 HD2 -0.11 0.03 0.18 -0.04 3.68 3.73 3ihoA1 PRO 441 HD3 -0.59 0.19 0.26 -0.04 3.65 3.48 3ihoA1 ARG 442 H 0.05 0.06 0.17 -0.55 8.46 8.19 3ihoA1 ARG 442 HA 0.03 0.08 0.61 -0.75 4.34 4.30 3ihoA1 ARG 442 HB2 -0.00 -0.02 -0.02 -0.04 1.90 1.81 3ihoA1 ARG 442 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 3ihoA1 ARG 442 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 3ihoA1 ARG 442 HG3 0.01 0.01 0.10 -0.04 1.67 1.75 3ihoA1 ARG 442 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3ihoA1 ARG 442 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3ihoA1 SER 443 H -0.12 0.09 0.19 -0.55 8.46 8.08 3ihoA1 SER 443 HA -1.24 0.32 0.82 -0.75 4.49 3.64 3ihoA1 SER 443 HB2 -1.60 0.10 0.04 -0.04 3.95 2.44 3ihoA1 SER 443 HB3 -0.54 0.18 -0.12 -0.04 3.93 3.42 3ihoA1 PRO 444 HA -0.31 0.13 0.50 -0.51 4.44 4.24 3ihoA1 PRO 444 HB2 -0.83 0.01 -0.03 -0.04 2.28 1.39 3ihoA1 PRO 444 HB3 -0.33 0.04 0.13 -0.04 2.02 1.82 3ihoA1 PRO 444 HG2 -0.62 0.04 0.07 -0.04 2.03 1.47 3ihoA1 PRO 444 HG3 -0.18 0.07 0.06 -0.04 2.03 1.94 3ihoA1 PRO 444 HD2 -1.19 0.16 0.20 -0.04 3.68 2.81 3ihoA1 PRO 444 HD3 -0.27 0.18 -0.01 -0.04 3.65 3.51 3ihoA1 PHE 445 H -0.36 -0.03 -0.73 -0.55 8.34 6.67 3ihoA1 PHE 445 HA -0.07 0.24 0.67 -0.75 4.62 4.70 3ihoA1 PHE 445 HB2 -0.03 -0.06 -0.10 -0.04 3.15 2.92 3ihoA1 PHE 445 HB3 -0.03 -0.03 0.01 -0.04 3.06 2.97 3ihoA1 PHE 445 HD2 -0.17 0.01 -0.10 -0.04 7.28 6.98 3ihoA1 PHE 445 HE2 -0.05 0.05 -0.06 -0.04 7.38 7.28 3ihoA1 PHE 445 HZ 0.06 0.03 -0.03 -0.04 7.32 7.33 3ihoA1 ASN 446 H -0.03 0.30 -0.05 -0.55 8.53 8.21 3ihoA1 ASN 446 HA 0.01 0.05 0.30 -0.75 4.76 4.37 3ihoA1 ASN 446 HB2 0.02 0.05 -0.08 -0.04 2.88 2.83 3ihoA1 ASN 446 HB3 0.02 -0.00 0.05 -0.04 2.79 2.82 3ihoA1 ASN 446 HD21 -0.05 0.03 -0.10 -0.04 7.03 6.87 3ihoA1 ASN 446 HD22 -0.02 -0.00 -0.17 -0.04 7.74 7.51 3ihoA1 LEU 447 H 0.06 0.04 -0.16 -0.55 8.37 7.76 3ihoA1 LEU 447 HA 0.01 0.13 0.60 -0.75 4.35 4.34 3ihoA1 LEU 447 HB2 -0.17 -0.09 -0.02 -0.04 1.64 1.32 3ihoA1 LEU 447 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 3ihoA1 LEU 447 HG 0.16 0.03 -0.07 -0.04 1.64 1.72 3ihoA1 LEU 447 HD13 0.15 0.01 -0.12 -0.04 0.93 0.93 3ihoA1 LEU 447 HD23 0.06 0.04 -0.13 -0.04 0.89 0.83 3ihoA1 VAL 448 H -0.05 0.18 0.17 -0.55 8.24 7.99 3ihoA1 VAL 448 HA 0.06 0.17 0.24 -0.75 4.13 3.84 3ihoA1 VAL 448 HB -0.06 0.05 0.14 -0.04 2.12 2.21 3ihoA1 VAL 448 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.66 3ihoA1 VAL 448 HG23 -0.13 0.03 -0.00 -0.04 0.95 0.81 3ihoA1 GLN 449 H -0.24 0.00 -0.36 -0.55 8.47 7.33 3ihoA1 GLN 449 HA -0.32 0.09 0.33 -0.75 4.36 3.70 3ihoA1 GLN 449 HB2 -0.76 -0.12 -0.05 -0.04 2.15 1.19 3ihoA1 GLN 449 HB3 -2.08 0.14 -0.20 -0.04 2.02 -0.16 3ihoA1 GLN 449 HG2 -0.44 0.06 -0.04 -0.04 2.40 1.94 3ihoA1 GLN 449 HG3 -0.34 0.06 -0.02 -0.04 2.39 2.06 3ihoA1 GLN 449 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.84 3ihoA1 GLN 449 HE22 -0.20 0.06 -0.03 -0.04 7.69 7.48 3ihoA1 GLU 450 H -0.32 0.34 -0.34 -0.55 8.60 7.74 3ihoA1 GLU 450 HA -0.09 0.12 0.40 -0.75 4.29 3.97 3ihoA1 GLU 450 HB2 -0.03 0.16 0.04 -0.04 2.09 2.22 3ihoA1 GLU 450 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 3ihoA1 GLU 450 HG2 0.06 0.21 0.00 -0.04 2.34 2.57 3ihoA1 GLU 450 HG3 -0.16 -0.16 0.01 -0.04 2.34 1.99 3ihoA1 THR 451 H -0.01 0.36 -0.65 -0.55 8.28 7.43 3ihoA1 THR 451 HA 0.12 0.18 0.75 -0.75 4.39 4.69 3ihoA1 THR 451 HB 0.20 0.13 0.09 -0.04 4.32 4.70 3ihoA1 THR 451 HG23 0.12 -0.01 -0.03 -0.04 1.22 1.26 3ihoA1 LEU 452 H 0.02 0.26 -0.13 -0.55 8.37 7.98 3ihoA1 LEU 452 HA 0.07 0.19 0.72 -0.75 4.35 4.58 3ihoA1 LEU 452 HB2 -0.07 -0.02 -0.02 -0.04 1.64 1.49 3ihoA1 LEU 452 HB3 -0.07 -0.09 0.04 -0.04 1.64 1.49 3ihoA1 LEU 452 HG 0.16 0.02 -0.24 -0.04 1.64 1.55 3ihoA1 LEU 452 HD13 -0.17 -0.02 -0.20 -0.04 0.93 0.51 3ihoA1 LEU 452 HD23 0.29 0.02 -0.11 -0.04 0.89 1.05 3ihoA1 PHE 453 H 0.11 0.27 -0.28 -0.55 8.34 7.89 3ihoA1 PHE 453 HA 0.01 -0.03 0.03 -0.75 4.62 3.88 3ihoA1 PHE 453 HB2 0.15 0.21 -0.09 -0.04 3.15 3.37 3ihoA1 PHE 453 HB3 0.02 0.04 0.05 -0.04 3.06 3.12 3ihoA1 PHE 453 HD2 0.06 0.10 -0.16 -0.04 7.28 7.23 3ihoA1 PHE 453 HE2 0.01 0.04 -0.01 -0.04 7.38 7.38 3ihoA1 PHE 453 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 3ihoA1 HIS 454 H -0.58 0.05 -0.47 -0.55 8.41 6.87 3ihoA1 HIS 454 HA -0.20 0.18 0.35 -0.75 4.63 4.21 3ihoA1 HIS 454 HB2 -0.23 0.00 0.09 -0.04 3.26 3.08 3ihoA1 HIS 454 HB3 -0.87 0.02 0.03 -0.04 3.20 2.34 3ihoA1 HIS 454 HD2 -0.04 -0.02 -0.17 -0.04 6.97 6.69 3ihoA1 HIS 454 HE1 -0.04 0.05 0.06 -0.04 7.75 7.78 3ihoA1 ASP 455 H -0.45 0.36 -0.59 -0.55 8.40 7.17 3ihoA1 ASP 455 HA 0.04 0.20 0.78 -0.75 4.63 4.90 3ihoA1 ASP 455 HB2 -0.28 0.09 -0.09 -0.04 2.71 2.38 3ihoA1 ASP 455 HB3 -0.30 -0.03 0.15 -0.04 2.70 2.47 3ihoA1 PRO 456 HA 0.26 0.08 0.25 -0.51 4.44 4.51 3ihoA1 PRO 456 HB2 0.71 0.00 0.08 -0.04 2.28 3.03 3ihoA1 PRO 456 HB3 0.68 0.02 0.08 -0.04 2.02 2.75 3ihoA1 PRO 456 HG2 0.47 0.07 0.07 -0.04 2.03 2.61 3ihoA1 PRO 456 HG3 0.40 0.16 0.07 -0.04 2.03 2.62 3ihoA1 PRO 456 HD2 0.33 0.06 0.18 -0.04 3.68 4.21 3ihoA1 PRO 456 HD3 0.20 0.33 0.00 -0.04 3.65 4.14 3ihoA1 TRP 457 H 0.38 0.18 -0.14 -0.55 7.97 7.84 3ihoA1 TRP 457 HA -0.20 0.06 0.32 -0.75 4.62 4.04 3ihoA1 TRP 457 HB2 -1.04 0.06 0.11 -0.04 3.23 2.32 3ihoA1 TRP 457 HB3 -0.17 0.01 0.06 -0.04 3.23 3.10 3ihoA1 TRP 457 HD1 -1.14 0.06 0.02 -0.04 7.22 6.13 3ihoA1 TRP 457 HE1 -0.18 0.04 0.01 -0.04 10.20 10.04 3ihoA1 TRP 457 HE3 0.01 0.03 -0.15 -0.04 7.59 7.44 3ihoA1 TRP 457 HZ2 0.26 0.03 -0.11 -0.04 7.44 7.58 3ihoA1 TRP 457 HZ3 0.10 0.15 -0.28 -0.04 7.13 7.07 3ihoA1 TRP 457 HH2 0.21 0.31 -0.10 -0.04 7.19 7.56 3ihoA1 LYS 458 H 0.13 0.32 -0.27 -0.55 8.42 8.05 3ihoA1 LYS 458 HA -0.54 0.05 0.30 -0.75 4.32 3.37 3ihoA1 LYS 458 HB2 -0.04 0.17 0.14 -0.04 1.87 2.11 3ihoA1 LYS 458 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 3ihoA1 LYS 458 HG2 0.45 -0.01 -0.04 -0.04 1.46 1.82 3ihoA1 LYS 458 HG3 0.28 -0.05 0.05 -0.04 1.46 1.69 3ihoA1 LYS 458 HD2 0.12 0.01 0.02 -0.04 1.69 1.80 3ihoA1 LYS 458 HD3 0.19 -0.03 -0.01 -0.04 1.68 1.79 3ihoA1 LYS 458 HE2 0.38 0.02 -0.01 -0.04 2.99 3.34 3ihoA1 LYS 458 HE3 0.28 0.01 0.05 -0.04 2.99 3.29 3ihoA1 LEU 459 H -0.05 0.51 -0.06 -0.55 8.37 8.23 3ihoA1 LEU 459 HA -0.15 -0.05 0.30 -0.75 4.35 3.70 3ihoA1 LEU 459 HB2 -0.04 0.18 -0.11 -0.04 1.64 1.63 3ihoA1 LEU 459 HB3 0.05 0.10 0.04 -0.04 1.64 1.78 3ihoA1 LEU 459 HG -0.13 -0.16 -0.05 -0.04 1.64 1.26 3ihoA1 LEU 459 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 3ihoA1 LEU 459 HD23 0.08 -0.01 -0.32 -0.04 0.89 0.60 3ihoA1 LEU 460 H -0.10 0.66 -0.31 -0.55 8.37 8.07 3ihoA1 LEU 460 HA -0.22 -0.03 0.43 -0.75 4.35 3.79 3ihoA1 LEU 460 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 3ihoA1 LEU 460 HB3 -0.47 -0.05 -0.05 -0.04 1.64 1.04 3ihoA1 LEU 460 HG 0.13 0.12 -0.03 -0.04 1.64 1.82 3ihoA1 LEU 460 HD13 0.23 -0.01 -0.13 -0.04 0.93 0.98 3ihoA1 LEU 460 HD23 -0.05 -0.03 -0.09 -0.04 0.89 0.68 3ihoA1 ILE 461 H -0.50 0.75 -0.00 -0.55 8.25 7.94 3ihoA1 ILE 461 HA -0.40 -0.01 0.33 -0.75 4.18 3.34 3ihoA1 ILE 461 HB -0.61 0.19 0.20 -0.04 1.89 1.63 3ihoA1 ILE 461 HG12 -1.33 0.18 0.07 -0.04 1.49 0.37 3ihoA1 ILE 461 HG13 -1.40 -0.01 -0.05 -0.04 1.21 -0.29 3ihoA1 ILE 461 HG23 -0.32 -0.01 -0.18 -0.04 0.93 0.38 3ihoA1 ILE 461 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.72 3ihoA1 ALA 462 H -0.30 0.55 -0.44 -0.55 8.40 7.66 3ihoA1 ALA 462 HA -0.31 -0.02 0.19 -0.75 4.34 3.45 3ihoA1 ALA 462 HB3 -0.26 0.05 0.05 -0.04 1.41 1.21 3ihoA1 THR 463 H -0.23 0.52 -0.19 -0.55 8.28 7.83 3ihoA1 THR 463 HA -0.05 -0.14 0.30 -0.75 4.39 3.75 3ihoA1 THR 463 HB -0.63 -0.20 -0.03 -0.04 4.32 3.42 3ihoA1 THR 463 HG23 -0.35 0.10 0.08 -0.04 1.22 1.01 3ihoA1 ILE 464 H -0.22 0.52 -0.17 -0.55 8.25 7.83 3ihoA1 ILE 464 HA -0.13 -0.04 0.57 -0.75 4.18 3.82 3ihoA1 ILE 464 HB -0.24 0.13 0.11 -0.04 1.89 1.84 3ihoA1 ILE 464 HG12 -0.30 0.07 -0.01 -0.04 1.49 1.20 3ihoA1 ILE 464 HG13 -0.40 0.08 -0.04 -0.04 1.21 0.81 3ihoA1 ILE 464 HG23 -0.25 -0.02 -0.07 -0.04 0.93 0.55 3ihoA1 ILE 464 HD13 -0.55 -0.03 -0.15 -0.04 0.88 0.11 3ihoA1 PHE 465 H 0.13 0.52 -0.10 -0.55 8.34 8.33 3ihoA1 PHE 465 HA -0.14 0.05 0.50 -0.75 4.62 4.27 3ihoA1 PHE 465 HB2 -0.22 0.15 0.20 -0.04 3.15 3.24 3ihoA1 PHE 465 HB3 -0.17 -0.09 -0.03 -0.04 3.06 2.73 3ihoA1 PHE 465 HD2 -0.25 0.15 -0.08 -0.04 7.28 7.07 3ihoA1 PHE 465 HE2 -0.46 -0.00 -0.19 -0.04 7.38 6.68 3ihoA1 PHE 465 HZ -0.48 0.00 -0.09 -0.04 7.32 6.71 3ihoA1 LEU 466 H 0.07 0.47 0.04 -0.55 8.37 8.41 3ihoA1 LEU 466 HA 0.01 0.04 0.27 -0.75 4.35 3.92 3ihoA1 LEU 466 HB2 0.21 0.03 0.02 -0.04 1.64 1.86 3ihoA1 LEU 466 HB3 0.06 -0.13 -0.01 -0.04 1.64 1.52 3ihoA1 LEU 466 HG 0.06 -0.14 -0.02 -0.04 1.64 1.51 3ihoA1 LEU 466 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 3ihoA1 LEU 466 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 3ihoA1 ASN 467 H 0.08 0.52 -0.37 -0.55 8.53 8.20 3ihoA1 ASN 467 HA -0.12 -0.25 0.37 -0.75 4.76 4.01 3ihoA1 ASN 467 HB2 0.08 0.18 0.18 -0.04 2.88 3.27 3ihoA1 ASN 467 HB3 -0.05 0.21 0.11 -0.04 2.79 3.02 3ihoA1 ASN 467 HD21 -0.06 -0.09 -0.07 -0.04 7.03 6.76 3ihoA1 ASN 467 HD22 -0.07 0.12 -0.13 -0.04 7.74 7.62 3ihoA1 ARG 468 H -0.17 -0.08 0.23 -0.55 8.46 7.89 3ihoA1 ARG 468 HA -0.10 -0.11 0.39 -0.75 4.34 3.77 3ihoA1 THR 469 H -0.06 0.48 -0.04 -0.55 8.28 8.11 3ihoA1 THR 469 HA -0.03 0.01 0.62 -0.75 4.39 4.24 3ihoA1 THR 469 HB -0.01 -0.09 -0.04 -0.04 4.32 4.13 3ihoA1 THR 469 HG23 -0.04 0.03 0.06 -0.04 1.22 1.23 3ihoA1 SER 470 H -0.01 0.16 0.13 -0.55 8.46 8.19 3ihoA1 SER 470 HA -0.00 0.02 0.58 -0.75 4.49 4.33 3ihoA1 GLY 471 H 0.01 0.15 0.26 -0.55 8.43 8.30 3ihoA1 GLY 471 HA2 -0.01 0.09 0.69 -0.51 4.01 4.27 3ihoA1 GLY 471 HA3 0.00 0.07 0.36 -0.51 4.01 3.94 3ihoA1 LYS 472 H 0.01 0.04 -0.07 -0.55 8.42 7.85 3ihoA1 LYS 472 HA 0.02 0.10 0.41 -0.75 4.32 4.10 3ihoA1 MET 473 H 0.01 0.02 -0.35 -0.55 8.47 7.60 3ihoA1 MET 473 HA 0.03 0.16 0.44 -0.75 4.52 4.39 3ihoA1 MET 473 HB2 0.01 -0.11 0.09 -0.04 2.15 2.10 3ihoA1 MET 473 HB3 0.02 0.12 -0.10 -0.04 2.03 2.02 3ihoA1 MET 473 HG2 0.02 0.06 -0.00 -0.04 2.63 2.67 3ihoA1 MET 473 HG3 0.02 -0.06 -0.07 -0.04 2.56 2.42 3ihoA1 MET 473 HE3 0.01 -0.04 0.03 -0.04 2.10 2.06 3ihoA1 ALA 474 H 0.01 0.34 -0.11 -0.55 8.40 8.09 3ihoA1 ALA 474 HA 0.08 0.14 0.37 -0.75 4.34 4.18 3ihoA1 ALA 474 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.28 3ihoA1 ILE 475 H -0.05 0.35 -0.04 -0.55 8.25 7.96 3ihoA1 ILE 475 HA -0.37 -0.01 0.42 -0.75 4.18 3.47 3ihoA1 ILE 475 HB -0.02 0.18 0.11 -0.04 1.89 2.12 3ihoA1 ILE 475 HG12 -0.21 -0.06 0.05 -0.04 1.49 1.23 3ihoA1 ILE 475 HG13 -0.09 -0.06 0.16 -0.04 1.21 1.18 3ihoA1 ILE 475 HG23 -0.20 -0.01 -0.03 -0.04 0.93 0.64 3ihoA1 ILE 475 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 3ihoA1 PRO 476 HA 0.15 0.03 0.49 -0.51 4.44 4.60 3ihoA1 PRO 476 HB2 0.06 0.10 0.03 -0.04 2.28 2.42 3ihoA1 PRO 476 HB3 0.08 -0.00 0.08 -0.04 2.02 2.14 3ihoA1 PRO 476 HG2 0.05 0.13 0.11 -0.04 2.03 2.28 3ihoA1 PRO 476 HG3 0.08 -0.04 0.06 -0.04 2.03 2.09 3ihoA1 PRO 476 HD2 0.02 0.12 -0.35 -0.04 3.68 3.42 3ihoA1 PRO 476 HD3 0.02 0.09 0.05 -0.04 3.65 3.77 3ihoA1 VAL 477 H 0.03 0.33 -0.28 -0.55 8.24 7.77 3ihoA1 VAL 477 HA 0.11 0.07 0.52 -0.75 4.13 4.08 3ihoA1 VAL 477 HB 0.22 0.07 0.09 -0.04 2.12 2.46 3ihoA1 VAL 477 HG13 0.25 0.02 0.05 -0.04 0.97 1.25 3ihoA1 VAL 477 HG23 0.08 0.04 0.06 -0.04 0.95 1.08 3ihoA1 LEU 478 H -0.26 0.48 -0.11 -0.55 8.37 7.94 3ihoA1 LEU 478 HA -1.19 0.04 0.55 -0.75 4.35 3.01 3ihoA1 LEU 478 HB2 -0.90 0.03 0.08 -0.04 1.64 0.80 3ihoA1 LEU 478 HB3 -0.85 0.11 0.20 -0.04 1.64 1.06 3ihoA1 LEU 478 HG -1.00 -0.00 -0.24 -0.04 1.64 0.36 3ihoA1 LEU 478 HD13 -0.86 -0.00 -0.06 -0.04 0.93 -0.04 3ihoA1 LEU 478 HD23 -0.76 -0.02 -0.03 -0.04 0.89 0.04 3ihoA1 TRP 479 H -0.27 0.52 -0.09 -0.55 7.97 7.59 3ihoA1 TRP 479 HA -0.03 -0.01 0.29 -0.75 4.62 4.12 3ihoA1 TRP 479 HB2 -0.01 0.11 0.10 -0.04 3.23 3.39 3ihoA1 TRP 479 HB3 -0.01 -0.02 0.00 -0.04 3.23 3.16 3ihoA1 TRP 479 HD1 -0.02 0.00 -0.05 -0.04 7.22 7.12 3ihoA1 TRP 479 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.06 3ihoA1 TRP 479 HE3 -0.02 -0.02 -0.05 -0.04 7.59 7.46 3ihoA1 TRP 479 HZ2 -0.04 -0.03 -0.03 -0.04 7.44 7.31 3ihoA1 TRP 479 HZ3 -0.02 0.02 -0.08 -0.04 7.13 7.01 3ihoA1 TRP 479 HH2 -0.04 0.01 -0.08 -0.04 7.19 7.05 3ihoA1 LYS 480 H 0.18 0.40 -0.18 -0.55 8.42 8.27 3ihoA1 LYS 480 HA 0.14 0.00 0.50 -0.75 4.32 4.21 3ihoA1 PHE 481 H 0.22 0.46 -0.40 -0.55 8.34 8.07 3ihoA1 PHE 481 HA 0.28 -0.01 0.35 -0.75 4.62 4.50 3ihoA1 PHE 481 HB2 0.26 0.02 0.05 -0.04 3.15 3.44 3ihoA1 PHE 481 HB3 -0.10 0.14 0.19 -0.04 3.06 3.24 3ihoA1 PHE 481 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 3ihoA1 PHE 481 HE2 -0.14 -0.05 -0.09 -0.04 7.38 7.07 3ihoA1 PHE 481 HZ 0.22 -0.06 -0.08 -0.04 7.32 7.36 3ihoA1 LEU 482 H 0.22 0.54 -0.00 -0.55 8.37 8.58 3ihoA1 LEU 482 HA 0.16 0.16 0.43 -0.75 4.35 4.35 3ihoA1 LEU 482 HB2 0.33 0.01 0.05 -0.04 1.64 1.99 3ihoA1 LEU 482 HB3 0.26 -0.02 -0.05 -0.04 1.64 1.78 3ihoA1 LEU 482 HG 0.15 0.09 -0.00 -0.04 1.64 1.83 3ihoA1 LEU 482 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 3ihoA1 LEU 482 HD23 0.18 0.01 -0.04 -0.04 0.89 1.00 3ihoA1 GLU 483 H 0.16 0.63 -0.16 -0.55 8.60 8.69 3ihoA1 GLU 483 HA 0.05 -0.02 0.43 -0.75 4.29 3.99 3ihoA1 GLU 483 HB2 0.08 0.14 0.18 -0.04 2.09 2.46 3ihoA1 GLU 483 HB3 0.02 -0.06 -0.00 -0.04 1.99 1.90 3ihoA1 GLU 483 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3ihoA1 GLU 483 HG3 0.07 -0.05 0.02 -0.04 2.34 2.33 3ihoA1 LYS 484 H -0.02 0.39 -0.33 -0.55 8.42 7.90 3ihoA1 LYS 484 HA -0.19 0.05 0.48 -0.75 4.32 3.91 3ihoA1 LYS 484 HB2 -0.09 -0.00 0.05 -0.04 1.87 1.79 3ihoA1 LYS 484 HB3 -0.17 0.05 0.07 -0.04 1.79 1.70 3ihoA1 LYS 484 HG2 -0.91 -0.03 -0.04 -0.04 1.46 0.45 3ihoA1 LYS 484 HG3 -0.29 -0.03 0.08 -0.04 1.46 1.17 3ihoA1 LYS 484 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 3ihoA1 LYS 484 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 3ihoA1 LYS 484 HE2 -0.26 -0.02 -0.04 -0.04 2.99 2.62 3ihoA1 LYS 484 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.75 3ihoA1 TYR 485 H -0.11 0.42 -0.36 -0.55 8.29 7.70 3ihoA1 TYR 485 HA -0.10 0.07 0.75 -0.75 4.56 4.53 3ihoA1 TYR 485 HB2 -0.96 0.14 0.15 -0.04 3.06 2.35 3ihoA1 TYR 485 HB3 -0.12 -0.14 0.05 -0.04 2.98 2.73 3ihoA1 TYR 485 HD2 -0.35 0.09 -0.10 -0.04 7.15 6.75 3ihoA1 TYR 485 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 3ihoA1 PRO 486 HA 0.22 0.16 0.25 -0.51 4.44 4.56 3ihoA1 PRO 486 HB2 0.06 -0.08 0.10 -0.04 2.28 2.32 3ihoA1 PRO 486 HB3 0.05 0.16 0.07 -0.04 2.02 2.26 3ihoA1 PRO 486 HG2 -0.02 -0.09 -0.05 -0.04 2.03 1.83 3ihoA1 PRO 486 HG3 -0.02 0.04 0.01 -0.04 2.03 2.03 3ihoA1 PRO 486 HD2 -0.04 -0.01 0.08 -0.04 3.68 3.66 3ihoA1 PRO 486 HD3 -0.06 0.29 -0.23 -0.04 3.65 3.60 3ihoA1 SER 487 H -0.11 0.26 -0.43 -0.55 8.46 7.63 3ihoA1 SER 487 HA -0.53 0.13 0.62 -0.75 4.49 3.96 3ihoA1 SER 487 HB2 -0.24 -0.01 0.10 -0.04 3.95 3.75 3ihoA1 SER 487 HB3 -0.11 0.18 -0.27 -0.04 3.93 3.68 3ihoA1 ALA 488 H -1.26 0.22 0.14 -0.55 8.40 6.95 3ihoA1 ALA 488 HA -1.13 0.09 0.35 -0.75 4.34 2.89 3ihoA1 ALA 488 HB3 -0.94 0.05 0.12 -0.04 1.41 0.60 3ihoA1 GLU 489 H -0.34 0.07 -0.18 -0.55 8.60 7.60 3ihoA1 GLU 489 HA -0.10 0.11 0.29 -0.75 4.29 3.83 3ihoA1 GLU 489 HB2 -0.14 -0.08 -0.01 -0.04 2.09 1.82 3ihoA1 GLU 489 HB3 -0.07 0.08 -0.13 -0.04 1.99 1.83 3ihoA1 GLU 489 HG2 -0.06 0.05 -0.01 -0.04 2.34 2.29 3ihoA1 GLU 489 HG3 -0.07 0.05 0.03 -0.04 2.34 2.31 3ihoA1 VAL 490 H -0.14 0.11 -0.30 -0.55 8.24 7.36 3ihoA1 VAL 490 HA 0.00 0.09 0.53 -0.75 4.13 4.00 3ihoA1 VAL 490 HB -0.01 0.07 0.07 -0.04 2.12 2.21 3ihoA1 VAL 490 HG13 0.10 0.03 -0.13 -0.04 0.97 0.94 3ihoA1 VAL 490 HG23 -0.04 -0.00 0.00 -0.04 0.95 0.86 3ihoA1 ALA 491 H -0.07 0.35 -0.08 -0.55 8.40 8.06 3ihoA1 ALA 491 HA 0.15 0.03 0.48 -0.75 4.34 4.24 3ihoA1 ALA 491 HB3 0.27 0.01 0.06 -0.04 1.41 1.71 3ihoA1 ARG 492 H -0.01 0.83 0.02 -0.55 8.46 8.74 3ihoA1 ARG 492 HA 0.06 0.06 0.31 -0.75 4.34 4.02 3ihoA1 ARG 492 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 3ihoA1 ARG 492 HB3 -0.01 -0.05 -0.14 -0.04 1.80 1.56 3ihoA1 ARG 492 HG2 -0.04 0.13 -0.04 -0.04 1.67 1.69 3ihoA1 ARG 492 HG3 0.01 0.05 -0.38 -0.04 1.67 1.31 3ihoA1 ARG 492 HD2 -0.02 -0.04 -0.09 -0.04 3.22 3.03 3ihoA1 ARG 492 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3ihoA1 THR 493 H 0.06 0.16 -1.09 -0.55 8.28 6.86 3ihoA1 THR 493 HA 0.05 0.07 0.62 -0.75 4.39 4.37 3ihoA1 THR 493 HB 0.05 0.18 0.08 -0.04 4.32 4.59 3ihoA1 THR 493 HG23 0.05 -0.04 -0.14 -0.04 1.22 1.05 3ihoA1 ALA 494 H 0.12 0.45 0.02 -0.55 8.40 8.44 3ihoA1 ALA 494 HA 0.12 0.01 0.36 -0.75 4.34 4.08 3ihoA1 ALA 494 HB3 0.22 0.00 0.09 -0.04 1.41 1.68 3ihoA1 ASP 495 H 0.09 0.15 0.18 -0.55 8.40 8.28 3ihoA1 ASP 495 HA 0.10 0.20 0.72 -0.75 4.63 4.89 3ihoA1 ASP 495 HB2 0.01 0.16 0.03 -0.04 2.71 2.87 3ihoA1 ASP 495 HB3 -0.01 -0.01 0.19 -0.04 2.70 2.83 3ihoA1 TRP 496 H 0.30 0.26 0.16 -0.55 7.97 8.15 3ihoA1 TRP 496 HA 0.04 0.10 0.12 -0.75 4.62 4.14 3ihoA1 TRP 496 HB2 0.03 -0.02 -0.08 -0.04 3.23 3.11 3ihoA1 TRP 496 HB3 0.02 0.13 0.03 -0.04 3.23 3.37 3ihoA1 TRP 496 HD1 0.02 0.10 0.11 -0.04 7.22 7.40 3ihoA1 TRP 496 HE1 0.02 0.06 0.02 -0.04 10.20 10.26 3ihoA1 TRP 496 HE3 0.04 -0.03 -0.21 -0.04 7.59 7.35 3ihoA1 TRP 496 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 3ihoA1 TRP 496 HZ3 0.04 -0.06 -0.05 -0.04 7.13 7.03 3ihoA1 TRP 496 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 3ihoA1 ARG 497 H -1.21 0.12 -0.18 -0.55 8.46 6.63 3ihoA1 ARG 497 HA -0.66 0.04 0.41 -0.75 4.34 3.37 3ihoA1 ARG 497 HB2 -0.48 0.01 0.02 -0.04 1.90 1.41 3ihoA1 ARG 497 HB3 -0.37 0.06 0.00 -0.04 1.80 1.45 3ihoA1 ARG 497 HG2 -0.72 0.03 0.03 -0.04 1.67 0.97 3ihoA1 ARG 497 HG3 -2.13 -0.07 0.04 -0.04 1.67 -0.53 3ihoA1 ARG 497 HD2 -0.41 0.00 0.01 -0.04 3.22 2.78 3ihoA1 ARG 497 HD3 -0.28 0.04 0.00 -0.04 3.22 2.94 3ihoA1 ASP 498 H -0.10 0.42 -0.22 -0.55 8.40 7.95 3ihoA1 ASP 498 HA -0.01 0.10 0.54 -0.75 4.63 4.51 3ihoA1 ASP 498 HB2 0.08 0.08 0.15 -0.04 2.71 2.98 3ihoA1 ASP 498 HB3 0.08 0.05 0.04 -0.04 2.70 2.82 3ihoA1 VAL 499 H 0.10 0.30 -0.01 -0.55 8.24 8.08 3ihoA1 VAL 499 HA 0.22 0.12 0.43 -0.75 4.13 4.14 3ihoA1 VAL 499 HB 0.18 -0.01 0.10 -0.04 2.12 2.35 3ihoA1 VAL 499 HG13 0.15 0.02 -0.05 -0.04 0.97 1.05 3ihoA1 VAL 499 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 3ihoA1 SER 500 H 0.16 0.78 -0.13 -0.55 8.46 8.73 3ihoA1 SER 500 HA 0.19 0.05 0.19 -0.75 4.49 4.17 3ihoA1 SER 500 HB2 0.40 -0.01 0.01 -0.04 3.95 4.31 3ihoA1 SER 500 HB3 0.14 0.15 0.04 -0.04 3.93 4.22 3ihoA1 GLU 501 H 0.05 0.24 -0.55 -0.55 8.60 7.79 3ihoA1 GLU 501 HA -0.06 -0.04 0.24 -0.75 4.29 3.68 3ihoA1 GLU 501 HB2 -0.02 0.10 0.22 -0.04 2.09 2.36 3ihoA1 GLU 501 HB3 0.02 0.14 0.17 -0.04 1.99 2.28 3ihoA1 GLU 501 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3ihoA1 GLU 501 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.27 3ihoA1 LEU 502 H 0.10 0.44 -0.22 -0.55 8.37 8.14 3ihoA1 LEU 502 HA 0.07 0.04 0.42 -0.75 4.35 4.12 3ihoA1 LEU 502 HB2 0.16 -0.06 0.08 -0.04 1.64 1.78 3ihoA1 LEU 502 HB3 0.25 0.10 0.12 -0.04 1.64 2.07 3ihoA1 LEU 502 HG 0.20 0.04 -0.16 -0.04 1.64 1.68 3ihoA1 LEU 502 HD13 0.11 -0.02 0.00 -0.04 0.93 0.99 3ihoA1 LEU 502 HD23 0.38 -0.02 -0.16 -0.04 0.89 1.06 3ihoA1 LEU 503 H 0.09 0.27 -0.30 -0.55 8.37 7.89 3ihoA1 LEU 503 HA 0.12 0.12 0.62 -0.75 4.35 4.45 3ihoA1 LEU 503 HB2 0.09 -0.05 0.01 -0.04 1.64 1.65 3ihoA1 LEU 503 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 3ihoA1 LEU 503 HG 0.13 0.20 -0.09 -0.04 1.64 1.84 3ihoA1 LEU 503 HD13 -0.18 -0.02 -0.17 -0.04 0.93 0.52 3ihoA1 LEU 503 HD23 0.18 0.01 -0.11 -0.04 0.89 0.93 3ihoA1 LYS 504 H -0.13 0.57 -0.13 -0.55 8.42 8.18 3ihoA1 LYS 504 HA -0.50 -0.24 0.46 -0.75 4.32 3.28 3ihoA1 LYS 504 HB2 -0.31 0.22 0.21 -0.04 1.87 1.94 3ihoA1 LYS 504 HB3 -0.19 0.05 0.03 -0.04 1.79 1.65 3ihoA1 LYS 504 HG2 -0.33 -0.01 0.05 -0.04 1.46 1.13 3ihoA1 LYS 504 HG3 -1.35 -0.16 0.09 -0.04 1.46 -0.00 3ihoA1 LYS 504 HD2 -0.20 0.08 0.04 -0.04 1.69 1.58 3ihoA1 LYS 504 HD3 -0.20 -0.04 0.02 -0.04 1.68 1.41 3ihoA1 LYS 504 HE2 -0.91 -0.12 -0.02 -0.04 2.99 1.90 3ihoA1 LYS 504 HE3 -0.30 0.08 -0.10 -0.04 2.99 2.64 3ihoA1 PRO 505 HA -0.14 -0.07 0.35 -0.51 4.44 4.08 3ihoA1 PRO 505 HB2 0.05 0.00 0.19 -0.04 2.28 2.48 3ihoA1 PRO 505 HB3 -0.03 0.00 0.11 -0.04 2.02 2.07 3ihoA1 PRO 505 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 3ihoA1 PRO 505 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 3ihoA1 PRO 505 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 3ihoA1 PRO 505 HD3 -0.01 0.24 0.28 -0.04 3.65 4.12 3ihoA1 LEU 506 H 0.05 0.68 0.05 -0.55 8.37 8.60 3ihoA1 LEU 506 HA 0.04 0.01 0.31 -0.75 4.35 3.95 3ihoA1 LEU 506 HB2 0.04 0.40 0.14 -0.04 1.64 2.18 3ihoA1 LEU 506 HB3 0.03 -0.12 -0.12 -0.04 1.64 1.38 3ihoA1 LEU 506 HG -0.04 0.06 -0.05 -0.04 1.64 1.57 3ihoA1 LEU 506 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 3ihoA1 LEU 506 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.74 3ihoA1 GLY 507 H 0.30 -0.15 -0.47 -0.55 8.43 7.57 3ihoA1 GLY 507 HA2 0.04 -0.12 0.34 -0.51 4.01 3.75 3ihoA1 GLY 507 HA3 0.01 0.31 0.74 -0.51 4.01 4.57 3ihoA1 LEU 508 H -0.18 0.12 0.15 -0.55 8.37 7.91 3ihoA1 LEU 508 HA -0.22 -0.04 0.35 -0.75 4.35 3.70 3ihoA1 TYR 509 H -0.47 0.04 -0.08 -0.55 8.29 7.24 3ihoA1 TYR 509 HA -0.07 0.27 0.29 -0.75 4.56 4.29 3ihoA1 TYR 509 HB2 0.02 0.13 -0.14 -0.04 3.06 3.03 3ihoA1 TYR 509 HB3 -0.01 0.03 -0.22 -0.04 2.98 2.73 3ihoA1 TYR 509 HD2 0.04 -0.07 -0.17 -0.04 7.15 6.91 3ihoA1 TYR 509 HE2 0.04 0.06 0.01 -0.04 6.85 6.92 3ihoA1 ASP 510 H -0.41 0.04 -0.12 -0.55 8.40 7.36 3ihoA1 ASP 510 HA 0.32 0.11 0.43 -0.75 4.63 4.74 3ihoA1 ASP 510 HB2 -0.13 -0.08 0.10 -0.04 2.71 2.56 3ihoA1 ASP 510 HB3 -0.02 0.07 -0.08 -0.04 2.70 2.62 3ihoA1 LEU 511 H -0.13 0.04 -0.20 -0.55 8.37 7.54 3ihoA1 LEU 511 HA -0.15 0.02 0.32 -0.75 4.35 3.79 3ihoA1 ARG 512 H -0.09 0.62 -0.27 -0.55 8.46 8.17 3ihoA1 ARG 512 HA -0.13 0.02 0.35 -0.75 4.34 3.82 3ihoA1 ARG 512 HB2 -0.15 0.01 0.05 -0.04 1.90 1.78 3ihoA1 ARG 512 HB3 -0.32 -0.03 -0.09 -0.04 1.80 1.32 3ihoA1 ARG 512 HG2 -0.20 -0.06 0.00 -0.04 1.67 1.37 3ihoA1 ARG 512 HG3 -0.15 0.08 0.03 -0.04 1.67 1.59 3ihoA1 ARG 512 HD2 -0.44 -0.11 -0.10 -0.04 3.22 2.53 3ihoA1 ARG 512 HD3 -0.31 0.26 -0.03 -0.04 3.22 3.11 3ihoA1 ALA 513 H 0.02 0.46 -0.39 -0.55 8.40 7.95 3ihoA1 ALA 513 HA 0.02 0.05 0.31 -0.75 4.34 3.97 3ihoA1 ALA 513 HB3 0.25 0.02 0.09 -0.04 1.41 1.72 3ihoA1 LYS 514 H -0.04 0.49 -0.05 -0.55 8.42 8.27 3ihoA1 LYS 514 HA -0.03 -0.03 0.37 -0.75 4.32 3.88 3ihoA1 LYS 514 HB2 -0.21 0.09 0.07 -0.04 1.87 1.78 3ihoA1 LYS 514 HB3 -0.31 -0.02 0.02 -0.04 1.79 1.43 3ihoA1 LYS 514 HG2 -1.16 -0.10 0.02 -0.04 1.46 0.17 3ihoA1 LYS 514 HG3 -0.55 0.17 -0.04 -0.04 1.46 1.01 3ihoA1 LYS 514 HD2 -0.50 0.03 -0.03 -0.04 1.69 1.14 3ihoA1 LYS 514 HD3 -1.10 -0.01 -0.01 -0.04 1.68 0.52 3ihoA1 LYS 514 HE2 -1.67 -0.04 -0.09 -0.04 2.99 1.16 3ihoA1 LYS 514 HE3 -0.53 -0.04 -0.13 -0.04 2.99 2.25 3ihoA1 THR 515 H -0.04 0.56 -0.20 -0.55 8.28 8.05 3ihoA1 THR 515 HA 0.15 -0.05 0.43 -0.75 4.39 4.18 3ihoA1 THR 515 HB -0.06 0.22 0.11 -0.04 4.32 4.55 3ihoA1 THR 515 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 3ihoA1 ILE 516 H -0.00 0.54 -0.23 -0.55 8.25 8.01 3ihoA1 ILE 516 HA 0.16 -0.01 0.28 -0.75 4.18 3.86 3ihoA1 ILE 516 HB -0.01 0.16 0.18 -0.04 1.89 2.19 3ihoA1 ILE 516 HG12 -0.21 -0.07 -0.00 -0.04 1.49 1.17 3ihoA1 ILE 516 HG13 -0.19 0.07 0.04 -0.04 1.21 1.09 3ihoA1 ILE 516 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 3ihoA1 ILE 516 HD13 -0.55 -0.01 -0.11 -0.04 0.88 0.16 3ihoA1 VAL 517 H 0.10 0.45 -0.16 -0.55 8.24 8.08 3ihoA1 VAL 517 HA 0.14 0.03 0.25 -0.75 4.13 3.80 3ihoA1 VAL 517 HB 0.10 0.00 0.12 -0.04 2.12 2.30 3ihoA1 VAL 517 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 3ihoA1 VAL 517 HG23 0.15 0.03 -0.11 -0.04 0.95 0.98 3ihoA1 LYS 518 H 0.02 0.54 -0.10 -0.55 8.42 8.33 3ihoA1 LYS 518 HA -0.02 0.02 0.37 -0.75 4.32 3.93 3ihoA1 LYS 518 HB2 -0.17 0.01 0.12 -0.04 1.87 1.78 3ihoA1 LYS 518 HB3 -0.30 0.03 0.14 -0.04 1.79 1.62 3ihoA1 LYS 518 HG2 -0.28 -0.03 -0.13 -0.04 1.46 0.98 3ihoA1 LYS 518 HG3 -0.13 -0.02 0.08 -0.04 1.46 1.35 3ihoA1 LYS 518 HD2 -0.26 -0.00 0.01 -0.04 1.69 1.40 3ihoA1 LYS 518 HD3 -0.89 -0.02 -0.02 -0.04 1.68 0.71 3ihoA1 LYS 518 HE2 -0.18 -0.02 -0.01 -0.04 2.99 2.74 3ihoA1 LYS 518 HE3 -0.12 0.00 0.00 -0.04 2.99 2.84 3ihoA1 PHE 519 H 0.25 0.84 -0.03 -0.55 8.34 8.85 3ihoA1 PHE 519 HA 0.08 -0.06 0.47 -0.75 4.62 4.35 3ihoA1 PHE 519 HB2 0.07 0.33 0.07 -0.04 3.15 3.58 3ihoA1 PHE 519 HB3 0.06 0.17 0.08 -0.04 3.06 3.33 3ihoA1 PHE 519 HD2 0.01 0.05 -0.06 -0.04 7.28 7.24 3ihoA1 PHE 519 HE2 -0.33 -0.01 -0.07 -0.04 7.38 6.93 3ihoA1 PHE 519 HZ -0.23 -0.04 -0.03 -0.04 7.32 6.97 3ihoA1 SER 520 H 0.18 0.70 -0.13 -0.55 8.46 8.65 3ihoA1 SER 520 HA -0.31 -0.07 0.51 -0.75 4.49 3.87 3ihoA1 SER 520 HB2 0.14 0.17 0.13 -0.04 3.95 4.34 3ihoA1 SER 520 HB3 0.01 -0.12 0.13 -0.04 3.93 3.91 3ihoA1 ASP 521 H 0.01 0.59 -0.05 -0.55 8.40 8.41 3ihoA1 ASP 521 HA -0.00 -0.00 0.53 -0.75 4.63 4.40 3ihoA1 ASP 521 HB2 0.01 0.06 0.17 -0.04 2.71 2.92 3ihoA1 ASP 521 HB3 0.01 0.12 0.23 -0.04 2.70 3.01 3ihoA1 GLU 522 H -0.00 0.61 -0.02 -0.55 8.60 8.64 3ihoA1 GLU 522 HA 0.03 -0.04 0.43 -0.75 4.29 3.96 3ihoA1 GLU 522 HB2 0.04 0.13 0.20 -0.04 2.09 2.42 3ihoA1 GLU 522 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 3ihoA1 GLU 522 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 3ihoA1 GLU 522 HG3 0.02 0.22 0.07 -0.04 2.34 2.61 3ihoA1 TYR 523 H -0.08 0.66 -0.13 -0.55 8.29 8.19 3ihoA1 TYR 523 HA -0.14 -0.02 0.38 -0.75 4.56 4.02 3ihoA1 TYR 523 HB2 -0.70 0.02 0.09 -0.04 3.06 2.42 3ihoA1 TYR 523 HB3 -0.27 0.11 0.20 -0.04 2.98 2.98 3ihoA1 TYR 523 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.99 3ihoA1 TYR 523 HE2 0.28 -0.03 -0.06 -0.04 6.85 7.00 3ihoA1 LEU 524 H 0.12 0.40 -0.16 -0.55 8.37 8.18 3ihoA1 LEU 524 HA 0.06 0.09 0.68 -0.75 4.35 4.42 3ihoA1 LEU 524 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 3ihoA1 LEU 524 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 3ihoA1 LEU 524 HG 0.17 -0.01 0.01 -0.04 1.64 1.77 3ihoA1 LEU 524 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 3ihoA1 LEU 524 HD23 0.09 -0.02 0.00 -0.04 0.89 0.92 3ihoA1 THR 525 H 0.06 0.54 0.04 -0.55 8.28 8.37 3ihoA1 THR 525 HA 0.03 0.04 0.21 -0.75 4.39 3.92 3ihoA1 THR 525 HB 0.03 -0.07 0.03 -0.04 4.32 4.26 3ihoA1 THR 525 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 3ihoA1 LYS 526 H 0.12 0.49 -0.05 -0.55 8.42 8.42 3ihoA1 LYS 526 HA 0.08 0.03 0.69 -0.75 4.32 4.37 3ihoA1 LYS 526 HB2 0.14 0.30 0.10 -0.04 1.87 2.37 3ihoA1 LYS 526 HB3 0.20 -0.05 -0.21 -0.04 1.79 1.69 3ihoA1 LYS 526 HG2 0.07 -0.02 -0.00 -0.04 1.46 1.47 3ihoA1 LYS 526 HG3 0.06 -0.05 -0.03 -0.04 1.46 1.40 3ihoA1 LYS 526 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.65 3ihoA1 LYS 526 HD3 0.08 0.01 -0.06 -0.04 1.68 1.67 3ihoA1 LYS 526 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3ihoA1 LYS 526 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 3ihoA1 GLN 527 H 0.08 0.12 0.11 -0.55 8.47 8.23 3ihoA1 GLN 527 HA -0.09 0.17 0.57 -0.75 4.36 4.25 3ihoA1 TRP 528 H -0.37 0.36 0.15 -0.55 7.97 7.57 3ihoA1 TRP 528 HA -0.01 0.10 0.82 -0.75 4.62 4.77 3ihoA1 TRP 528 HB2 -0.02 -0.03 -0.14 -0.04 3.23 2.99 3ihoA1 TRP 528 HB3 -0.01 0.01 -0.27 -0.04 3.23 2.92 3ihoA1 TRP 528 HD1 -0.09 0.27 -0.12 -0.04 7.22 7.24 3ihoA1 TRP 528 HE1 -0.44 0.48 0.17 -0.04 10.20 10.37 3ihoA1 TRP 528 HE3 -0.14 -0.15 -1.03 -0.04 7.59 6.23 3ihoA1 TRP 528 HZ2 -0.69 -0.02 -0.03 -0.04 7.44 6.66 3ihoA1 TRP 528 HZ3 -0.46 0.04 -0.25 -0.04 7.13 6.42 3ihoA1 TRP 528 HH2 -0.03 -0.04 -0.08 -0.04 7.19 7.00 3ihoA1 LYS 529 H 0.21 0.06 0.13 -0.55 8.42 8.27 3ihoA1 LYS 529 HA -0.18 0.27 0.94 -0.75 4.32 4.60 3ihoA1 TYR 530 H 0.37 0.08 0.13 -0.55 8.29 8.32 3ihoA1 TYR 530 HA 0.18 0.36 0.95 -0.75 4.56 5.30 3ihoA1 TYR 530 HB2 0.09 -0.04 0.03 -0.04 3.06 3.11 3ihoA1 TYR 530 HB3 0.06 -0.10 0.01 -0.04 2.98 2.91 3ihoA1 TYR 530 HD2 0.18 -0.06 -0.07 -0.04 7.15 7.16 3ihoA1 TYR 530 HE2 0.13 0.01 -0.07 -0.04 6.85 6.88 3ihoA1 PRO 531 HA -0.67 0.16 0.27 -0.51 4.44 3.68 3ihoA1 PRO 531 HB2 -0.26 0.02 -0.09 -0.04 2.28 1.91 3ihoA1 PRO 531 HB3 -0.64 0.09 -0.02 -0.04 2.02 1.42 3ihoA1 PRO 531 HG2 -0.11 -0.01 -0.10 -0.04 2.03 1.77 3ihoA1 PRO 531 HG3 -0.73 0.09 -0.00 -0.04 2.03 1.34 3ihoA1 PRO 531 HD2 0.12 0.06 0.14 -0.04 3.68 3.96 3ihoA1 PRO 531 HD3 -0.62 0.28 0.15 -0.04 3.65 3.41 3ihoA1 ILE 532 H 0.03 0.09 -0.32 -0.55 8.25 7.51 3ihoA1 ILE 532 HA -0.05 0.14 0.38 -0.75 4.18 3.89 3ihoA1 ILE 532 HB 0.01 -0.07 -0.04 -0.04 1.89 1.75 3ihoA1 ILE 532 HG12 -0.00 -0.01 -0.11 -0.04 1.49 1.32 3ihoA1 ILE 532 HG13 -0.01 0.11 0.04 -0.04 1.21 1.30 3ihoA1 ILE 532 HG23 0.04 0.00 -0.22 -0.04 0.93 0.72 3ihoA1 ILE 532 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 3ihoA1 GLU 533 H 0.01 0.36 -0.40 -0.55 8.60 8.03 3ihoA1 GLU 533 HA 0.02 0.08 0.47 -0.75 4.29 4.10 3ihoA1 GLU 533 HB2 0.07 0.04 -0.08 -0.04 2.09 2.08 3ihoA1 GLU 533 HB3 0.07 -0.02 0.08 -0.04 1.99 2.09 3ihoA1 GLU 533 HG2 0.11 -0.03 -0.02 -0.04 2.34 2.36 3ihoA1 GLU 533 HG3 0.14 0.16 0.08 -0.04 2.34 2.68 3ihoA1 LEU 534 H -0.09 0.34 -0.59 -0.55 8.37 7.48 3ihoA1 LEU 534 HA 0.00 0.05 0.54 -0.75 4.35 4.18 3ihoA1 LEU 534 HB2 -0.07 0.19 0.06 -0.04 1.64 1.77 3ihoA1 LEU 534 HB3 0.15 0.04 -0.04 -0.04 1.64 1.75 3ihoA1 LEU 534 HG -0.53 -0.10 -0.13 -0.04 1.64 0.84 3ihoA1 LEU 534 HD13 -0.60 0.00 -0.07 -0.04 0.93 0.23 3ihoA1 LEU 534 HD23 -0.27 0.02 -0.28 -0.04 0.89 0.31 3ihoA1 HIS 535 H 0.16 0.11 0.10 -0.55 8.41 8.24 3ihoA1 HIS 535 HA -0.00 0.02 0.52 -0.75 4.63 4.41 3ihoA1 HIS 535 HB2 0.03 0.04 0.11 -0.04 3.26 3.39 3ihoA1 HIS 535 HB3 0.08 -0.00 -0.00 -0.04 3.20 3.23 3ihoA1 HIS 535 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 3ihoA1 HIS 535 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.57 3ihoA1 GLY 536 H -0.36 0.16 0.15 -0.55 8.43 7.83 3ihoA1 GLY 536 HA2 -0.24 -0.03 0.27 -0.51 4.01 3.50 3ihoA1 GLY 536 HA3 -0.10 0.11 0.24 -0.51 4.01 3.75 3ihoA1 ILE 537 H -0.12 0.49 -0.39 -0.55 8.25 7.68 3ihoA1 ILE 537 HA -0.19 0.06 0.80 -0.75 4.18 4.10 3ihoA1 ILE 537 HB -0.12 0.26 0.03 -0.04 1.89 2.02 3ihoA1 ILE 537 HG12 -0.16 0.14 -0.27 -0.04 1.49 1.15 3ihoA1 ILE 537 HG13 -0.21 -0.03 -0.13 -0.04 1.21 0.80 3ihoA1 ILE 537 HG23 -0.14 -0.05 -0.27 -0.04 0.93 0.43 3ihoA1 ILE 537 HD13 -0.74 -0.01 -0.32 -0.04 0.88 -0.22 3ihoA1 GLY 538 H -0.07 -0.02 0.08 -0.55 8.43 7.87 3ihoA1 GLY 538 HA2 -0.04 0.37 0.89 -0.51 4.01 4.71 3ihoA1 GLY 538 HA3 -0.03 0.00 0.33 -0.51 4.01 3.81 3ihoA1 LYS 539 H 0.01 0.23 0.12 -0.55 8.42 8.22 3ihoA1 LYS 539 HA 0.03 0.11 0.38 -0.75 4.32 4.08 3ihoA1 LYS 539 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 3ihoA1 LYS 539 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 3ihoA1 LYS 539 HG2 0.06 -0.07 -0.07 -0.04 1.46 1.33 3ihoA1 LYS 539 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 3ihoA1 LYS 539 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 3ihoA1 LYS 539 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 3ihoA1 LYS 539 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 3ihoA1 LYS 539 HE3 0.06 0.09 -0.01 -0.04 2.99 3.09 3ihoA1 TYR 540 H 0.15 0.13 -0.10 -0.55 8.29 7.92 3ihoA1 TYR 540 HA 0.01 0.02 0.34 -0.75 4.56 4.17 3ihoA1 TYR 540 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 3ihoA1 TYR 540 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.95 3ihoA1 TYR 540 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 3ihoA1 TYR 540 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 3ihoA1 GLY 541 H -0.02 -0.01 -0.21 -0.55 8.43 7.64 3ihoA1 GLY 541 HA2 -0.27 0.06 0.39 -0.51 4.01 3.69 3ihoA1 GLY 541 HA3 -0.14 0.05 0.25 -0.51 4.01 3.66 3ihoA1 ASN 542 H -0.01 0.68 -0.16 -0.55 8.53 8.50 3ihoA1 ASN 542 HA 0.11 -0.01 0.21 -0.75 4.76 4.32 3ihoA1 ASN 542 HB2 0.02 0.06 -0.05 -0.04 2.88 2.87 3ihoA1 ASN 542 HB3 0.04 0.03 0.01 -0.04 2.79 2.84 3ihoA1 ASN 542 HD21 -0.06 0.02 -0.07 -0.04 7.03 6.88 3ihoA1 ASN 542 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 3ihoA1 ASP 543 H 0.05 0.82 0.03 -0.55 8.40 8.75 3ihoA1 ASP 543 HA 0.07 0.03 0.41 -0.75 4.63 4.38 3ihoA1 ASP 543 HB2 0.08 0.06 0.11 -0.04 2.71 2.92 3ihoA1 ASP 543 HB3 0.05 -0.05 -0.08 -0.04 2.70 2.58 3ihoA1 SER 544 H -0.01 0.69 -0.14 -0.55 8.46 8.45 3ihoA1 SER 544 HA 0.23 -0.04 0.32 -0.75 4.49 4.24 3ihoA1 SER 544 HB2 -0.11 0.23 0.15 -0.04 3.95 4.17 3ihoA1 SER 544 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.78 3ihoA1 TYR 545 H 0.22 0.50 -0.13 -0.55 8.29 8.33 3ihoA1 TYR 545 HA 0.18 0.00 0.50 -0.75 4.56 4.49 3ihoA1 TYR 545 HB2 0.10 0.00 0.09 -0.04 3.06 3.21 3ihoA1 TYR 545 HB3 0.15 0.16 0.14 -0.04 2.98 3.39 3ihoA1 TYR 545 HD2 0.25 -0.01 -0.05 -0.04 7.15 7.30 3ihoA1 TYR 545 HE2 0.19 0.04 -0.02 -0.04 6.85 7.01 3ihoA1 ARG 546 H 0.24 0.51 -0.16 -0.55 8.46 8.50 3ihoA1 ARG 546 HA -0.02 0.03 0.41 -0.75 4.34 4.01 3ihoA1 ARG 546 HB2 0.12 0.05 0.05 -0.04 1.90 2.07 3ihoA1 ARG 546 HB3 0.08 -0.03 -0.03 -0.04 1.80 1.79 3ihoA1 ARG 546 HG2 0.48 -0.01 -0.06 -0.04 1.67 2.04 3ihoA1 ARG 546 HG3 0.54 -0.02 -0.02 -0.04 1.67 2.13 3ihoA1 ARG 546 HD2 0.16 -0.09 -0.07 -0.04 3.22 3.18 3ihoA1 ARG 546 HD3 0.12 0.00 -0.13 -0.04 3.22 3.17 3ihoA1 ILE 547 H 0.08 0.39 -0.17 -0.55 8.25 8.00 3ihoA1 ILE 547 HA 0.11 0.01 0.84 -0.75 4.18 4.38 3ihoA1 ILE 547 HB -0.36 -0.02 0.12 -0.04 1.89 1.59 3ihoA1 ILE 547 HG12 0.04 0.01 -0.01 -0.04 1.49 1.49 3ihoA1 ILE 547 HG13 0.01 0.19 0.01 -0.04 1.21 1.38 3ihoA1 ILE 547 HG23 -0.40 -0.01 -0.11 -0.04 0.93 0.37 3ihoA1 ILE 547 HD13 -0.04 -0.05 -0.08 -0.04 0.88 0.68 3ihoA1 PHE 548 H 0.22 0.37 0.01 -0.55 8.34 8.39 3ihoA1 PHE 548 HA 0.23 0.13 0.50 -0.75 4.62 4.73 3ihoA1 PHE 548 HB2 0.07 0.09 0.09 -0.04 3.15 3.36 3ihoA1 PHE 548 HB3 0.11 0.00 -0.08 -0.04 3.06 3.05 3ihoA1 PHE 548 HD2 -0.14 0.19 0.01 -0.04 7.28 7.30 3ihoA1 PHE 548 HE2 -0.58 -0.03 -0.08 -0.04 7.38 6.66 3ihoA1 PHE 548 HZ -0.69 -0.10 -0.08 -0.04 7.32 6.41 3ihoA1 CYS 549 H 0.12 0.40 0.23 -0.55 8.50 8.70 3ihoA1 CYS 549 HA 0.31 0.28 0.88 -0.75 4.58 5.30 3ihoA1 CYS 549 HB2 -0.79 0.01 0.20 -0.04 2.97 2.34 3ihoA1 CYS 549 HB3 0.03 -0.03 0.12 -0.04 2.97 3.04 3ihoA1 VAL 550 H -0.17 0.30 0.03 -0.55 8.24 7.85 3ihoA1 VAL 550 HA 0.02 0.23 0.89 -0.75 4.13 4.51 3ihoA1 VAL 550 HB -0.09 -0.06 0.02 -0.04 2.12 1.95 3ihoA1 VAL 550 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.63 3ihoA1 VAL 550 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.63 3ihoA1 ASN 551 H -0.29 0.15 0.05 -0.55 8.53 7.89 3ihoA1 ASN 551 HA -1.63 0.24 0.61 -0.75 4.76 3.22 3ihoA1 ASN 551 HB2 -0.65 0.04 0.09 -0.04 2.88 2.32 3ihoA1 ASN 551 HB3 -0.34 -0.03 0.27 -0.04 2.79 2.65 3ihoA1 ASN 551 HD21 -0.11 -0.01 0.01 -0.04 7.03 6.88 3ihoA1 ASN 551 HD22 -0.11 0.02 0.04 -0.04 7.74 7.64 3ihoA1 GLU 552 H -0.22 0.75 0.17 -0.55 8.60 8.75 3ihoA1 GLU 552 HA -0.27 0.10 0.70 -0.75 4.29 4.06 3ihoA1 GLU 552 HB2 -0.02 0.07 0.00 -0.04 2.09 2.10 3ihoA1 GLU 552 HB3 -0.07 -0.10 0.17 -0.04 1.99 1.95 3ihoA1 GLU 552 HG2 -0.08 0.08 0.00 -0.04 2.34 2.31 3ihoA1 GLU 552 HG3 -0.07 -0.06 -0.59 -0.04 2.34 1.58 3ihoA1 TRP 553 H -0.19 0.21 0.11 -0.55 7.97 7.55 3ihoA1 TRP 553 HA -0.13 0.10 0.18 -0.75 4.62 4.01 3ihoA1 TRP 553 HB2 -0.05 -0.01 0.14 -0.04 3.23 3.27 3ihoA1 TRP 553 HB3 -0.12 0.13 0.24 -0.04 3.23 3.44 3ihoA1 TRP 553 HD1 -0.74 0.02 0.12 -0.04 7.22 6.57 3ihoA1 TRP 553 HE1 -0.32 0.02 -0.01 -0.04 10.20 9.85 3ihoA1 TRP 553 HE3 -0.70 -0.02 -0.17 -0.04 7.59 6.66 3ihoA1 TRP 553 HZ2 -0.51 -0.01 0.01 -0.04 7.44 6.88 3ihoA1 TRP 553 HZ3 -2.60 0.00 -0.09 -0.04 7.13 4.40 3ihoA1 TRP 553 HH2 -1.55 0.07 0.04 -0.04 7.19 5.71 3ihoA1 LYS 554 H -0.90 0.04 -0.35 -0.55 8.42 6.64 3ihoA1 LYS 554 HA -0.51 0.20 0.67 -0.75 4.32 3.92 3ihoA1 LYS 554 HB2 -0.68 -0.05 0.04 -0.04 1.87 1.14 3ihoA1 LYS 554 HB3 -0.22 0.03 -0.03 -0.04 1.79 1.53 3ihoA1 LYS 554 HG2 -0.62 0.03 0.03 -0.04 1.46 0.86 3ihoA1 LYS 554 HG3 -2.92 0.03 -0.04 -0.04 1.46 -1.51 3ihoA1 LYS 554 HD2 -1.46 -0.02 -0.02 -0.04 1.69 0.15 3ihoA1 LYS 554 HD3 -0.62 -0.01 -0.01 -0.04 1.68 1.00 3ihoA1 LYS 554 HE2 -0.18 -0.02 -0.00 -0.04 2.99 2.75 3ihoA1 LYS 554 HE3 -0.51 0.04 0.01 -0.04 2.99 2.48 3ihoA1 GLN 555 H -0.23 0.14 -0.16 -0.55 8.47 7.67 3ihoA1 GLN 555 HA -0.09 0.13 0.53 -0.75 4.36 4.17 3ihoA1 GLN 555 HB2 -0.09 0.05 -0.03 -0.04 2.15 2.05 3ihoA1 GLN 555 HB3 -0.05 -0.03 0.12 -0.04 2.02 2.01 3ihoA1 GLN 555 HG2 -0.10 -0.00 -0.01 -0.04 2.40 2.25 3ihoA1 GLN 555 HG3 -0.17 -0.07 0.03 -0.04 2.39 2.14 3ihoA1 GLN 555 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 3ihoA1 GLN 555 HE22 -0.10 0.01 0.05 -0.04 7.69 7.61 3ihoA1 VAL 556 H -0.10 0.16 -0.67 -0.55 8.24 7.08 3ihoA1 VAL 556 HA -0.13 0.05 0.54 -0.75 4.13 3.84 3ihoA1 VAL 556 HB -0.13 0.13 -0.02 -0.04 2.12 2.05 3ihoA1 VAL 556 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 3ihoA1 VAL 556 HG23 -0.02 0.09 -0.17 -0.04 0.95 0.81 3ihoA1 HIS 557 H -0.01 0.08 -0.07 -0.55 8.41 7.86 3ihoA1 HIS 557 HA 0.12 0.23 0.81 -0.75 4.63 5.04 3ihoA1 HIS 557 HB2 0.04 -0.08 0.11 -0.04 3.26 3.30 3ihoA1 HIS 557 HB3 0.07 0.01 0.06 -0.04 3.20 3.29 3ihoA1 HIS 557 HD2 0.15 -0.01 -0.04 -0.04 6.97 7.04 3ihoA1 HIS 557 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.63 3ihoA1 PRO 558 HA 0.06 0.01 0.22 -0.51 4.44 4.22 3ihoA1 PRO 558 HB2 0.09 -0.19 -0.09 -0.04 2.28 2.04 3ihoA1 PRO 558 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 3ihoA1 PRO 558 HG2 0.14 -0.01 -0.11 -0.04 2.03 2.01 3ihoA1 PRO 558 HG3 0.05 0.13 -0.09 -0.04 2.03 2.08 3ihoA1 PRO 558 HD2 0.16 0.17 0.10 -0.04 3.68 4.06 3ihoA1 PRO 558 HD3 -0.56 0.22 -0.13 -0.04 3.65 3.14 3ihoA1 GLU 559 H 0.08 0.06 -0.06 -0.55 8.60 8.14 3ihoA1 GLU 559 HA 0.07 0.18 0.41 -0.75 4.29 4.20 3ihoA1 GLU 559 HB2 0.03 -0.03 0.19 -0.04 2.09 2.25 3ihoA1 GLU 559 HB3 0.05 0.17 0.05 -0.04 1.99 2.22 3ihoA1 GLU 559 HG2 0.06 -0.01 -0.11 -0.04 2.34 2.24 3ihoA1 GLU 559 HG3 0.04 -0.08 0.02 -0.04 2.34 2.27 3ihoA1 ASP 560 H 0.08 0.25 -0.01 -0.55 8.40 8.17 3ihoA1 ASP 560 HA -0.02 0.23 0.81 -0.75 4.63 4.89 3ihoA1 ASP 560 HB2 -0.02 0.08 0.02 -0.04 2.71 2.75 3ihoA1 ASP 560 HB3 0.12 -0.07 0.07 -0.04 2.70 2.78 3ihoA1 HIS 561 H 0.08 0.22 0.07 -0.55 8.41 8.24 3ihoA1 HIS 561 HA 0.00 0.14 0.35 -0.75 4.63 4.36 3ihoA1 HIS 561 HB2 -0.02 0.07 0.13 -0.04 3.26 3.40 3ihoA1 HIS 561 HB3 -0.02 -0.07 0.17 -0.04 3.20 3.23 3ihoA1 HIS 561 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 3ihoA1 HIS 561 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 3ihoA1 LYS 562 H 0.01 0.10 -0.02 -0.55 8.42 7.96 3ihoA1 LYS 562 HA -0.24 0.12 0.33 -0.75 4.32 3.78 3ihoA1 LEU 563 H 0.09 0.01 -0.20 -0.55 8.37 7.73 3ihoA1 LEU 563 HA 0.19 0.03 0.35 -0.75 4.35 4.17 3ihoA1 LEU 563 HB2 0.18 -0.13 0.03 -0.04 1.64 1.69 3ihoA1 LEU 563 HB3 0.15 0.04 -0.19 -0.04 1.64 1.60 3ihoA1 LEU 563 HG 0.29 -0.03 0.00 -0.04 1.64 1.86 3ihoA1 LEU 563 HD13 0.27 -0.00 -0.05 -0.04 0.93 1.11 3ihoA1 LEU 563 HD23 0.25 0.03 0.00 -0.04 0.89 1.12 3ihoA1 ASN 564 H 0.04 0.67 -0.22 -0.55 8.53 8.47 3ihoA1 ASN 564 HA 0.20 0.06 0.52 -0.75 4.76 4.79 3ihoA1 ASN 564 HB2 0.05 0.13 0.14 -0.04 2.88 3.16 3ihoA1 ASN 564 HB3 0.09 -0.01 -0.08 -0.04 2.79 2.76 3ihoA1 ASN 564 HD21 0.19 0.21 -0.06 -0.04 7.03 7.32 3ihoA1 ASN 564 HD22 0.25 -0.04 0.00 -0.04 7.74 7.91 3ihoA1 LYS 565 H -0.16 0.47 0.05 -0.55 8.42 8.23 3ihoA1 LYS 565 HA -0.19 -0.02 0.42 -0.75 4.32 3.77 3ihoA1 LYS 565 HB2 -0.56 0.18 0.22 -0.04 1.87 1.67 3ihoA1 LYS 565 HB3 -1.43 -0.04 0.03 -0.04 1.79 0.31 3ihoA1 LYS 565 HG2 -0.30 -0.03 0.05 -0.04 1.46 1.14 3ihoA1 LYS 565 HG3 -0.66 0.08 0.01 -0.04 1.46 0.84 3ihoA1 LYS 565 HD2 -0.34 -0.05 -0.02 -0.04 1.69 1.24 3ihoA1 LYS 565 HD3 -0.42 0.01 -0.01 -0.04 1.68 1.23 3ihoA1 LYS 565 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 3ihoA1 LYS 565 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3ihoA1 TYR 566 H 0.02 0.38 -0.18 -0.55 8.29 7.96 3ihoA1 TYR 566 HA 0.13 -0.04 0.29 -0.75 4.56 4.19 3ihoA1 TYR 566 HB2 0.14 -0.12 0.03 -0.04 3.06 3.07 3ihoA1 TYR 566 HB3 0.14 0.10 0.09 -0.04 2.98 3.27 3ihoA1 TYR 566 HD2 0.00 -0.07 -0.14 -0.04 7.15 6.90 3ihoA1 TYR 566 HE2 -0.18 0.05 -0.10 -0.04 6.85 6.57 3ihoA1 HIS 567 H 0.35 0.46 -0.12 -0.55 8.41 8.55 3ihoA1 HIS 567 HA 0.08 0.01 0.29 -0.75 4.63 4.25 3ihoA1 HIS 567 HB2 0.20 0.01 0.17 -0.04 3.26 3.60 3ihoA1 HIS 567 HB3 0.20 -0.01 0.22 -0.04 3.20 3.57 3ihoA1 HIS 567 HD2 0.21 -0.08 0.07 -0.04 6.97 7.12 3ihoA1 HIS 567 HE1 0.42 0.09 0.12 -0.04 7.75 8.32 3ihoA1 ASP 568 H 0.23 0.82 0.03 -0.55 8.40 8.93 3ihoA1 ASP 568 HA 0.24 0.04 0.53 -0.75 4.63 4.69 3ihoA1 ASP 568 HB2 0.14 0.03 0.12 -0.04 2.71 2.96 3ihoA1 ASP 568 HB3 0.14 -0.03 0.02 -0.04 2.70 2.80 3ihoA1 TRP 569 H 0.30 0.37 0.07 -0.55 7.97 8.16 3ihoA1 TRP 569 HA 0.06 -0.05 0.46 -0.75 4.62 4.34 3ihoA1 TRP 569 HB2 0.35 -0.09 0.13 -0.04 3.23 3.59 3ihoA1 TRP 569 HB3 0.05 0.28 0.18 -0.04 3.23 3.70 3ihoA1 TRP 569 HD1 0.03 -0.02 0.04 -0.04 7.22 7.22 3ihoA1 TRP 569 HE1 -0.07 0.00 0.02 -0.04 10.20 10.11 3ihoA1 TRP 569 HE3 -0.76 0.23 -0.10 -0.04 7.59 6.91 3ihoA1 TRP 569 HZ2 -0.08 0.02 0.02 -0.04 7.44 7.35 3ihoA1 TRP 569 HZ3 -0.58 0.05 -0.16 -0.04 7.13 6.40 3ihoA1 TRP 569 HH2 -0.13 0.06 -0.18 -0.04 7.19 6.90 3ihoA1 LEU 570 H -0.02 0.47 -0.37 -0.55 8.37 7.91 3ihoA1 LEU 570 HA -1.16 -0.01 0.43 -0.75 4.35 2.85 3ihoA1 LEU 570 HB2 -0.47 -0.03 0.00 -0.04 1.64 1.10 3ihoA1 LEU 570 HB3 -0.47 0.10 0.06 -0.04 1.64 1.29 3ihoA1 LEU 570 HG -1.78 0.03 -0.18 -0.04 1.64 -0.33 3ihoA1 LEU 570 HD13 -0.74 -0.03 0.05 -0.04 0.93 0.18 3ihoA1 LEU 570 HD23 -1.02 -0.01 -0.03 -0.04 0.89 -0.22 3ihoA1 TRP 571 H -0.02 0.49 -0.07 -0.55 7.97 7.84 3ihoA1 TRP 571 HA 0.08 0.02 0.65 -0.75 4.62 4.62 3ihoA1 TRP 571 HB2 -0.08 0.11 0.33 -0.04 3.23 3.56 3ihoA1 TRP 571 HB3 -0.02 -0.07 0.06 -0.04 3.23 3.16 3ihoA1 TRP 571 HD1 -0.43 -0.04 -0.05 -0.04 7.22 6.67 3ihoA1 TRP 571 HE1 -0.23 0.08 0.07 -0.04 10.20 10.08 3ihoA1 TRP 571 HE3 0.06 0.02 0.10 -0.04 7.59 7.73 3ihoA1 TRP 571 HZ2 -0.21 0.15 0.15 -0.04 7.44 7.49 3ihoA1 TRP 571 HZ3 -0.08 -0.03 0.03 -0.04 7.13 7.01 3ihoA1 TRP 571 HH2 -0.29 -0.05 0.03 -0.04 7.19 6.85 3ihoA1 GLU 572 H 0.01 0.41 -0.07 -0.55 8.60 8.40 3ihoA1 GLU 572 HA 0.07 0.03 0.26 -0.75 4.29 3.90 3ihoA1 GLU 572 HB2 -0.11 0.07 0.13 -0.04 2.09 2.14 3ihoA1 GLU 572 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.88 3ihoA1 GLU 572 HG2 0.04 -0.03 0.01 -0.04 2.34 2.31 3ihoA1 GLU 572 HG3 0.08 -0.01 0.00 -0.04 2.34 2.38 3ihoA1 ASN 573 H -0.51 0.28 -0.13 -0.55 8.53 7.62 3ihoA1 ASN 573 HA -0.21 0.17 0.77 -0.75 4.76 4.74 3ihoA1 ASN 573 HB2 -1.22 0.03 0.05 -0.04 2.88 1.70 3ihoA1 ASN 573 HB3 -0.38 -0.05 0.11 -0.04 2.79 2.43 3ihoA1 ASN 573 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.87 3ihoA1 ASN 573 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.62 3ihoA1 HIS 574 H -0.30 0.22 -0.18 -0.55 8.41 7.61 3ihoA1 HIS 574 HA -0.19 0.01 0.28 -0.75 4.63 3.99 3ihoA1 HIS 574 HB2 0.01 0.35 0.06 -0.04 3.26 3.64 3ihoA1 HIS 574 HB3 0.03 -0.01 -0.18 -0.04 3.20 3.00 3ihoA1 HIS 574 HD2 0.15 -0.01 0.07 -0.04 6.97 7.13 3ihoA1 HIS 574 HE1 0.18 -0.06 0.02 -0.04 7.75 7.84