============================================================================= 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 19.843 31.599 23.451 -99.200 -91.000 TRP6 2 1.020 18.294 33.104 22.479 -99.200 -91.000 PHE 9 1.000 7.494 38.926 32.914 -99.200 -91.000 PHE 17 1.000 22.909 33.990 29.825 -99.200 -91.000 HIS 18 0.900 26.904 33.063 34.542 -99.200 -91.000 TRP 21 1.040 26.703 22.280 38.681 -99.200 -91.000 TRP6 21 1.020 27.204 23.789 40.437 -99.200 -91.000 PHE 29 1.000 19.524 24.867 46.071 -99.200 -91.000 TRP 43 1.040 21.007 34.247 45.276 -99.200 -91.000 TRP6 43 1.020 21.778 33.637 43.123 -99.200 -91.000 PHE 45 1.000 24.755 23.859 46.339 -99.200 -91.000 TYR 49 0.840 28.655 22.860 49.542 -99.200 -91.000 TRP 60 1.040 25.014 12.126 52.655 -99.200 -91.000 TRP6 60 1.020 23.348 12.271 54.332 -99.200 -91.000 TYR 73 0.840 16.646 18.411 56.925 -99.200 -91.000 PHE 83 1.000 22.693 18.715 37.819 -99.200 -91.000 TYR 87 0.840 26.827 20.190 34.111 -99.200 -91.000 TRP 92 1.040 25.359 16.001 30.211 -99.200 -91.000 TRP6 92 1.020 24.617 18.166 29.604 -99.200 -91.000 TYR 94 0.840 18.690 18.356 23.893 -99.200 -91.000 HIS 99 0.900 19.441 11.539 40.929 -99.200 -91.000 TYR 104 0.840 11.569 24.730 36.861 -99.200 -91.000 TYR 109 0.840 21.015 22.702 28.324 -99.200 -91.000 PHE 112 1.000 16.029 31.664 30.680 -99.200 -91.000 TRP 117 1.040 13.693 31.479 21.507 -99.200 -91.000 TRP6 117 1.020 11.672 32.546 20.886 -99.200 -91.000 HIS 121 0.900 5.525 23.877 22.680 -99.200 -91.000 HIS 125 0.900 2.854 32.323 36.919 -99.200 -91.000 TYR 130 0.840 12.956 34.742 29.292 -99.200 -91.000 HIS 131 0.900 8.101 29.667 25.248 -99.200 -91.000 TRP 133 1.040 9.122 40.228 27.601 -99.200 -91.000 TRP6 133 1.020 11.395 39.747 27.171 -99.200 -91.000 TRP 135 1.040 6.910 31.893 21.187 -99.200 -91.000 TRP6 135 1.020 7.398 31.828 18.878 -99.200 -91.000 HIS 138 0.900 9.698 36.327 17.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngnA1 LYS 411 HA 0.10 -0.03 0.14 -0.75 4.32 3.77 1ngnA1 LYS 411 HB2 0.13 -0.04 -0.01 -0.04 1.87 1.90 1ngnA1 LYS 411 HB3 0.11 -0.02 -0.01 -0.04 1.79 1.83 1ngnA1 LYS 411 HG2 0.07 0.00 0.03 -0.04 1.46 1.53 1ngnA1 LYS 411 HG3 0.08 -0.00 0.04 -0.04 1.46 1.54 1ngnA1 LYS 411 HD2 0.07 -0.01 0.00 -0.04 1.69 1.71 1ngnA1 LYS 411 HD3 0.06 0.00 0.00 -0.04 1.68 1.71 1ngnA1 LYS 411 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1ngnA1 LYS 411 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1ngnA1 TRP 412 H 0.31 0.19 0.04 -0.55 7.97 7.96 1ngnA1 TRP 412 HA 0.03 0.02 0.56 -0.75 4.62 4.46 1ngnA1 TRP 412 HB2 0.04 -0.09 0.01 -0.04 3.23 3.15 1ngnA1 TRP 412 HB3 0.04 0.04 0.02 -0.04 3.23 3.29 1ngnA1 TRP 412 HD1 -0.01 0.03 -0.67 -0.04 7.22 6.53 1ngnA1 TRP 412 HE1 -0.10 0.27 -0.17 -0.04 10.20 10.16 1ngnA1 TRP 412 HE3 0.04 0.01 -0.02 -0.04 7.59 7.59 1ngnA1 TRP 412 HZ2 -0.30 0.05 0.04 -0.04 7.44 7.19 1ngnA1 TRP 412 HZ3 0.04 -0.09 0.01 -0.04 7.13 7.06 1ngnA1 TRP 412 HH2 -0.46 -0.04 0.02 -0.04 7.19 6.67 1ngnA1 THR 413 H -0.47 0.17 0.10 -0.55 8.28 7.53 1ngnA1 THR 413 HA -0.65 0.26 0.87 -0.75 4.39 4.12 1ngnA1 THR 413 HB -0.27 -0.06 0.08 -0.04 4.32 4.03 1ngnA1 THR 413 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.93 1ngnA1 PRO 414 HA -0.99 0.04 0.48 -0.51 4.44 3.46 1ngnA1 PRO 414 HB2 -0.13 -0.05 0.03 -0.04 2.28 2.09 1ngnA1 PRO 414 HB3 -0.23 0.01 0.08 -0.04 2.02 1.84 1ngnA1 PRO 414 HG2 -0.55 -0.04 0.14 -0.04 2.03 1.53 1ngnA1 PRO 414 HG3 -0.34 0.13 0.12 -0.04 2.03 1.91 1ngnA1 PRO 414 HD2 -2.02 0.02 0.17 -0.04 3.68 1.81 1ngnA1 PRO 414 HD3 -1.18 0.35 0.07 -0.04 3.65 2.85 1ngnA1 PRO 415 HA -0.04 0.07 0.42 -0.51 4.44 4.38 1ngnA1 PRO 415 HB2 0.33 0.07 -0.07 -0.04 2.28 2.56 1ngnA1 PRO 415 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 1ngnA1 PRO 415 HG2 0.11 -0.03 0.01 -0.04 2.03 2.07 1ngnA1 PRO 415 HG3 -0.16 0.01 0.07 -0.04 2.03 1.91 1ngnA1 PRO 415 HD2 -0.19 0.02 0.22 -0.04 3.68 3.70 1ngnA1 PRO 415 HD3 -0.45 0.21 0.25 -0.04 3.65 3.62 1ngnA1 ARG 416 H 0.09 0.12 0.15 -0.55 8.46 8.26 1ngnA1 ARG 416 HA 0.09 0.04 0.63 -0.75 4.34 4.34 1ngnA1 SER 417 H -0.07 0.05 0.20 -0.55 8.46 8.09 1ngnA1 SER 417 HA -1.62 0.29 0.75 -0.75 4.49 3.16 1ngnA1 SER 417 HB2 -1.46 0.10 0.10 -0.04 3.95 2.64 1ngnA1 SER 417 HB3 -0.57 0.14 0.03 -0.04 3.93 3.49 1ngnA1 PRO 418 HA -0.33 0.17 0.55 -0.51 4.44 4.32 1ngnA1 PRO 418 HB2 -0.49 0.03 0.12 -0.04 2.28 1.90 1ngnA1 PRO 418 HB3 -0.32 0.06 0.09 -0.04 2.02 1.81 1ngnA1 PRO 418 HG2 -1.52 0.01 -0.04 -0.04 2.03 0.45 1ngnA1 PRO 418 HG3 -0.47 0.08 0.05 -0.04 2.03 1.64 1ngnA1 PRO 418 HD2 -1.80 0.06 0.16 -0.04 3.68 2.06 1ngnA1 PRO 418 HD3 -1.05 0.22 0.16 -0.04 3.65 2.94 1ngnA1 PHE 419 H -0.36 -0.04 -0.71 -0.55 8.34 6.68 1ngnA1 PHE 419 HA -0.05 0.27 0.79 -0.75 4.62 4.87 1ngnA1 PHE 419 HB2 -0.02 -0.07 -0.06 -0.04 3.15 2.96 1ngnA1 PHE 419 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1ngnA1 PHE 419 HD2 -0.15 0.00 -0.09 -0.04 7.28 7.01 1ngnA1 PHE 419 HE2 -0.07 0.05 -0.06 -0.04 7.38 7.26 1ngnA1 PHE 419 HZ 0.04 0.04 -0.04 -0.04 7.32 7.32 1ngnA1 ASN 420 H -0.04 0.26 -0.16 -0.55 8.53 8.05 1ngnA1 LEU 421 H 0.09 -0.01 -0.19 -0.55 8.37 7.72 1ngnA1 LEU 421 HA 0.03 0.11 0.41 -0.75 4.35 4.15 1ngnA1 LEU 421 HB2 -0.13 -0.03 0.00 -0.04 1.64 1.44 1ngnA1 LEU 421 HB3 -0.08 -0.10 0.04 -0.04 1.64 1.46 1ngnA1 LEU 421 HG 0.20 0.03 -0.02 -0.04 1.64 1.80 1ngnA1 LEU 421 HD13 0.12 0.04 -0.15 -0.04 0.93 0.90 1ngnA1 LEU 421 HD23 0.13 0.02 -0.12 -0.04 0.89 0.88 1ngnA1 VAL 422 H -0.04 0.14 0.17 -0.55 8.24 7.96 1ngnA1 VAL 422 HA 0.05 0.19 0.40 -0.75 4.13 4.02 1ngnA1 VAL 422 HB -0.05 0.06 0.12 -0.04 2.12 2.21 1ngnA1 VAL 422 HG13 -0.14 -0.00 -0.05 -0.04 0.97 0.73 1ngnA1 VAL 422 HG23 -0.12 0.02 -0.01 -0.04 0.95 0.80 1ngnA1 GLN 423 H -0.26 0.03 -0.28 -0.55 8.47 7.41 1ngnA1 GLN 423 HA -0.31 0.09 0.31 -0.75 4.36 3.70 1ngnA1 GLN 423 HB2 -1.14 -0.05 -0.05 -0.04 2.15 0.87 1ngnA1 GLN 423 HB3 -1.58 0.12 -0.06 -0.04 2.02 0.46 1ngnA1 GLN 423 HG2 -0.30 0.04 -0.03 -0.04 2.40 2.07 1ngnA1 GLN 423 HG3 -0.30 0.06 -0.04 -0.04 2.39 2.07 1ngnA1 GLN 423 HE21 0.08 -0.07 -0.04 -0.04 6.97 6.90 1ngnA1 GLN 423 HE22 -0.16 0.05 -0.03 -0.04 7.69 7.50 1ngnA1 GLU 424 H -0.25 0.28 -0.55 -0.55 8.60 7.53 1ngnA1 GLU 424 HA 0.06 0.16 0.43 -0.75 4.29 4.19 1ngnA1 GLU 424 HB2 0.02 0.17 0.00 -0.04 2.09 2.24 1ngnA1 GLU 424 HB3 0.11 0.06 0.02 -0.04 1.99 2.14 1ngnA1 GLU 424 HG2 0.24 0.17 -0.02 -0.04 2.34 2.68 1ngnA1 GLU 424 HG3 -0.12 -0.18 -0.03 -0.04 2.34 1.97 1ngnA1 ILE 425 H 0.02 0.28 -0.33 -0.55 8.25 7.66 1ngnA1 ILE 425 HA 0.09 0.17 0.65 -0.75 4.18 4.33 1ngnA1 ILE 425 HB 0.18 0.09 0.08 -0.04 1.89 2.20 1ngnA1 ILE 425 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 1ngnA1 ILE 425 HG13 0.07 -0.07 -0.17 -0.04 1.21 1.00 1ngnA1 ILE 425 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.90 1ngnA1 ILE 425 HD13 0.14 -0.01 -0.05 -0.04 0.88 0.92 1ngnA1 LEU 426 H -0.00 0.19 -0.17 -0.55 8.37 7.84 1ngnA1 LEU 426 HA -0.15 0.24 0.90 -0.75 4.35 4.58 1ngnA1 LEU 426 HB2 -0.10 -0.03 -0.10 -0.04 1.64 1.37 1ngnA1 LEU 426 HB3 -0.12 -0.08 -0.08 -0.04 1.64 1.33 1ngnA1 LEU 426 HG 0.17 0.02 -0.16 -0.04 1.64 1.63 1ngnA1 LEU 426 HD13 -0.16 0.00 -0.16 -0.04 0.93 0.58 1ngnA1 LEU 426 HD23 0.29 0.02 -0.13 -0.04 0.89 1.04 1ngnA1 PHE 427 H 0.12 0.31 -0.21 -0.55 8.34 8.01 1ngnA1 PHE 427 HA -0.00 -0.06 0.22 -0.75 4.62 4.02 1ngnA1 PHE 427 HB2 0.16 0.13 -0.03 -0.04 3.15 3.37 1ngnA1 PHE 427 HB3 0.02 0.14 0.13 -0.04 3.06 3.30 1ngnA1 PHE 427 HD2 0.08 0.04 -0.16 -0.04 7.28 7.19 1ngnA1 PHE 427 HE2 0.03 0.03 -0.00 -0.04 7.38 7.40 1ngnA1 PHE 427 HZ -0.01 -0.05 -0.01 -0.04 7.32 7.21 1ngnA1 HIS 428 H -0.68 0.09 -0.47 -0.55 8.41 6.81 1ngnA1 HIS 428 HA -0.16 0.12 0.34 -0.75 4.63 4.18 1ngnA1 HIS 428 HB2 -0.17 -0.01 0.06 -0.04 3.26 3.10 1ngnA1 HIS 428 HB3 -0.61 0.03 0.04 -0.04 3.20 2.61 1ngnA1 HIS 428 HD2 -0.02 -0.03 -0.18 -0.04 6.97 6.69 1ngnA1 HIS 428 HE1 -0.05 0.11 0.10 -0.04 7.75 7.87 1ngnA1 ASP 429 H -0.51 0.46 -0.44 -0.55 8.40 7.36 1ngnA1 ASP 429 HA 0.12 0.22 0.89 -0.75 4.63 5.09 1ngnA1 ASP 429 HB2 -0.03 0.08 -0.03 -0.04 2.71 2.69 1ngnA1 ASP 429 HB3 -0.16 -0.02 0.20 -0.04 2.70 2.68 1ngnA1 PRO 430 HA 0.26 0.06 0.41 -0.51 4.44 4.67 1ngnA1 PRO 430 HB2 0.71 0.00 0.01 -0.04 2.28 2.97 1ngnA1 PRO 430 HB3 0.68 0.01 0.08 -0.04 2.02 2.76 1ngnA1 PRO 430 HG2 0.42 0.06 0.08 -0.04 2.03 2.56 1ngnA1 PRO 430 HG3 0.33 0.17 0.08 -0.04 2.03 2.58 1ngnA1 PRO 430 HD2 0.32 0.03 0.22 -0.04 3.68 4.21 1ngnA1 PRO 430 HD3 0.22 0.43 -0.01 -0.04 3.65 4.24 1ngnA1 TRP 431 H 0.38 0.17 -0.23 -0.55 7.97 7.74 1ngnA1 TRP 431 HA -0.31 0.09 0.39 -0.75 4.62 4.04 1ngnA1 TRP 431 HB2 -0.69 0.07 0.07 -0.04 3.23 2.64 1ngnA1 TRP 431 HB3 -0.08 -0.01 0.07 -0.04 3.23 3.17 1ngnA1 TRP 431 HD1 -0.95 0.06 -0.01 -0.04 7.22 6.27 1ngnA1 TRP 431 HE1 -0.01 0.05 -0.03 -0.04 10.20 10.16 1ngnA1 TRP 431 HE3 0.03 0.01 -0.12 -0.04 7.59 7.47 1ngnA1 TRP 431 HZ2 0.32 0.02 -0.16 -0.04 7.44 7.58 1ngnA1 TRP 431 HZ3 0.09 0.20 -0.32 -0.04 7.13 7.06 1ngnA1 TRP 431 HH2 0.20 0.40 -0.14 -0.04 7.19 7.60 1ngnA1 LYS 432 H 0.16 0.19 -0.18 -0.55 8.42 8.04 1ngnA1 LYS 432 HA -0.59 0.05 0.37 -0.75 4.32 3.39 1ngnA1 LYS 432 HB2 -0.05 0.22 0.16 -0.04 1.87 2.16 1ngnA1 LYS 432 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.66 1ngnA1 LYS 432 HG2 0.26 0.02 -0.00 -0.04 1.46 1.71 1ngnA1 LYS 432 HG3 0.44 -0.08 0.06 -0.04 1.46 1.83 1ngnA1 LYS 432 HD2 0.09 0.00 0.04 -0.04 1.69 1.79 1ngnA1 LYS 432 HD3 0.18 -0.02 0.01 -0.04 1.68 1.81 1ngnA1 LYS 432 HE2 0.38 0.14 0.08 -0.04 2.99 3.55 1ngnA1 LYS 432 HE3 0.25 -0.03 0.07 -0.04 2.99 3.24 1ngnA1 LEU 433 H -0.06 0.52 -0.21 -0.55 8.37 8.06 1ngnA1 LEU 433 HA -0.16 -0.03 0.35 -0.75 4.35 3.76 1ngnA1 LEU 433 HB2 -0.04 0.09 -0.26 -0.04 1.64 1.39 1ngnA1 LEU 433 HB3 0.05 0.10 0.08 -0.04 1.64 1.82 1ngnA1 LEU 433 HG 0.13 0.07 -0.12 -0.04 1.64 1.68 1ngnA1 LEU 433 HD13 0.01 -0.04 -0.38 -0.04 0.93 0.47 1ngnA1 LEU 433 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.62 1ngnA1 LEU 434 H -0.09 0.72 -0.13 -0.55 8.37 8.33 1ngnA1 LEU 434 HA -0.23 -0.06 0.37 -0.75 4.35 3.68 1ngnA1 LEU 434 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 1ngnA1 LEU 434 HB3 -0.44 -0.05 -0.05 -0.04 1.64 1.06 1ngnA1 LEU 434 HG 0.13 0.06 0.05 -0.04 1.64 1.85 1ngnA1 LEU 434 HD13 0.23 -0.01 -0.10 -0.04 0.93 1.01 1ngnA1 LEU 434 HD23 -0.08 -0.04 -0.07 -0.04 0.89 0.66 1ngnA1 ILE 435 H -0.49 0.57 -0.25 -0.55 8.25 7.53 1ngnA1 ILE 435 HA -0.42 0.02 0.37 -0.75 4.18 3.40 1ngnA1 ILE 435 HB -0.67 0.10 0.14 -0.04 1.89 1.42 1ngnA1 ILE 435 HG12 -1.26 0.19 0.01 -0.04 1.49 0.39 1ngnA1 ILE 435 HG13 -1.83 -0.02 -0.10 -0.04 1.21 -0.78 1ngnA1 ILE 435 HG23 -0.35 -0.01 -0.18 -0.04 0.93 0.34 1ngnA1 ILE 435 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 1ngnA1 ALA 436 H -0.35 0.59 -0.26 -0.55 8.40 7.84 1ngnA1 ALA 436 HA -0.37 -0.00 0.32 -0.75 4.34 3.54 1ngnA1 ALA 436 HB3 -0.29 0.05 0.05 -0.04 1.41 1.19 1ngnA1 THR 437 H -0.27 0.44 -0.31 -0.55 8.28 7.59 1ngnA1 THR 437 HA -0.11 -0.05 0.36 -0.75 4.39 3.83 1ngnA1 THR 437 HB -0.64 -0.17 -0.06 -0.04 4.32 3.41 1ngnA1 THR 437 HG23 -0.47 0.05 -0.02 -0.04 1.22 0.74 1ngnA1 ILE 438 H -0.23 0.49 -0.28 -0.55 8.25 7.67 1ngnA1 ILE 438 HA -0.16 0.00 0.49 -0.75 4.18 3.76 1ngnA1 ILE 438 HB -0.20 0.19 0.22 -0.04 1.89 2.06 1ngnA1 ILE 438 HG12 -0.34 0.07 0.02 -0.04 1.49 1.20 1ngnA1 ILE 438 HG13 -0.50 0.11 0.01 -0.04 1.21 0.79 1ngnA1 ILE 438 HG23 -0.24 -0.02 -0.12 -0.04 0.93 0.50 1ngnA1 ILE 438 HD13 -0.61 -0.03 -0.10 -0.04 0.88 0.10 1ngnA1 PHE 439 H 0.15 0.53 -0.07 -0.55 8.34 8.40 1ngnA1 PHE 439 HA -0.16 0.04 0.32 -0.75 4.62 4.06 1ngnA1 PHE 439 HB2 -0.24 0.07 0.11 -0.04 3.15 3.06 1ngnA1 PHE 439 HB3 -0.18 -0.06 -0.13 -0.04 3.06 2.65 1ngnA1 PHE 439 HD2 -0.26 0.13 -0.04 -0.04 7.28 7.07 1ngnA1 PHE 439 HE2 -0.52 0.00 -0.20 -0.04 7.38 6.62 1ngnA1 PHE 439 HZ -0.62 -0.01 -0.09 -0.04 7.32 6.56 1ngnA1 LEU 440 H 0.05 0.53 -0.17 -0.55 8.37 8.23 1ngnA1 LEU 440 HA 0.01 0.09 0.44 -0.75 4.35 4.14 1ngnA1 LEU 440 HB2 0.08 0.23 0.10 -0.04 1.64 2.01 1ngnA1 LEU 440 HB3 0.17 -0.13 -0.03 -0.04 1.64 1.61 1ngnA1 LEU 440 HG 0.03 -0.12 0.04 -0.04 1.64 1.55 1ngnA1 LEU 440 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.79 1ngnA1 LEU 440 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.76 1ngnA1 ASN 441 H 0.03 0.43 -0.46 -0.55 8.53 7.98 1ngnA1 ASN 441 HA -0.04 -0.17 0.44 -0.75 4.76 4.23 1ngnA1 ASN 441 HB2 0.04 0.20 0.22 -0.04 2.88 3.30 1ngnA1 ASN 441 HB3 -0.05 0.12 0.19 -0.04 2.79 3.00 1ngnA1 ASN 441 HD21 -0.05 -0.08 -0.04 -0.04 7.03 6.82 1ngnA1 ASN 441 HD22 -0.07 0.08 -0.03 -0.04 7.74 7.69 1ngnA1 ARG 442 H -0.12 0.05 0.28 -0.55 8.46 8.11 1ngnA1 ARG 442 HA -0.08 -0.07 0.36 -0.75 4.34 3.79 1ngnA1 ARG 442 HB2 -0.06 0.33 0.01 -0.04 1.90 2.14 1ngnA1 ARG 442 HB3 -0.06 -0.04 0.23 -0.04 1.80 1.90 1ngnA1 ARG 442 HG2 -0.07 -0.06 0.05 -0.04 1.67 1.55 1ngnA1 ARG 442 HG3 -0.06 -0.03 -0.18 -0.04 1.67 1.35 1ngnA1 ARG 442 HD2 -0.05 -0.01 0.05 -0.04 3.22 3.17 1ngnA1 ARG 442 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.09 1ngnA1 THR 443 H -0.05 0.50 -0.51 -0.55 8.28 7.67 1ngnA1 THR 443 HA -0.04 0.12 0.94 -0.75 4.39 4.65 1ngnA1 THR 443 HB -0.03 0.10 0.00 -0.04 4.32 4.36 1ngnA1 THR 443 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.14 1ngnA1 SER 444 H -0.02 0.18 0.15 -0.55 8.46 8.22 1ngnA1 SER 444 HA -0.02 0.04 0.48 -0.75 4.49 4.23 1ngnA1 SER 444 HB2 -0.02 0.10 0.15 -0.04 3.95 4.15 1ngnA1 SER 444 HB3 -0.01 0.06 0.18 -0.04 3.93 4.13 1ngnA1 GLY 445 H -0.01 0.15 0.25 -0.55 8.43 8.27 1ngnA1 GLY 445 HA2 -0.02 0.11 0.44 -0.51 4.01 4.03 1ngnA1 GLY 445 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 1ngnA1 LYS 446 H 0.00 0.05 -0.09 -0.55 8.42 7.83 1ngnA1 LYS 446 HA 0.02 0.10 0.36 -0.75 4.32 4.04 1ngnA1 MET 447 H 0.00 0.03 -0.48 -0.55 8.47 7.47 1ngnA1 MET 447 HA 0.02 0.15 0.67 -0.75 4.52 4.61 1ngnA1 MET 447 HB2 0.01 0.05 0.09 -0.04 2.15 2.25 1ngnA1 MET 447 HB3 0.01 0.10 0.01 -0.04 2.03 2.12 1ngnA1 MET 447 HG2 0.01 -0.19 -0.06 -0.04 2.63 2.34 1ngnA1 MET 447 HG3 0.00 -0.03 0.05 -0.04 2.56 2.55 1ngnA1 MET 447 HE3 0.02 0.04 0.04 -0.04 2.10 2.16 1ngnA1 ALA 448 H 0.00 0.64 0.06 -0.55 8.40 8.55 1ngnA1 ALA 448 HA 0.06 0.06 0.37 -0.75 4.34 4.08 1ngnA1 ALA 448 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.25 1ngnA1 ILE 449 H -0.06 0.55 -0.06 -0.55 8.25 8.13 1ngnA1 ILE 449 HA -0.42 -0.03 0.36 -0.75 4.18 3.34 1ngnA1 ILE 449 HB -0.04 0.19 0.10 -0.04 1.89 2.09 1ngnA1 ILE 449 HG12 -0.24 -0.06 0.04 -0.04 1.49 1.19 1ngnA1 ILE 449 HG13 -0.13 -0.05 0.08 -0.04 1.21 1.07 1ngnA1 ILE 449 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1ngnA1 ILE 449 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1ngnA1 PRO 450 HA 0.18 0.02 0.42 -0.51 4.44 4.55 1ngnA1 PRO 450 HB2 0.06 0.08 0.04 -0.04 2.28 2.41 1ngnA1 PRO 450 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 1ngnA1 PRO 450 HG2 0.04 0.17 0.12 -0.04 2.03 2.33 1ngnA1 PRO 450 HG3 0.08 -0.04 0.07 -0.04 2.03 2.10 1ngnA1 PRO 450 HD2 0.00 0.25 -0.58 -0.04 3.68 3.31 1ngnA1 PRO 450 HD3 0.01 0.07 -0.01 -0.04 3.65 3.67 1ngnA1 VAL 451 H 0.03 0.36 -0.24 -0.55 8.24 7.84 1ngnA1 VAL 451 HA 0.13 0.04 0.43 -0.75 4.13 3.97 1ngnA1 VAL 451 HB 0.20 0.12 0.07 -0.04 2.12 2.47 1ngnA1 VAL 451 HG13 0.28 0.00 -0.05 -0.04 0.97 1.16 1ngnA1 VAL 451 HG23 0.08 0.03 0.02 -0.04 0.95 1.04 1ngnA1 LEU 452 H -0.21 0.52 -0.19 -0.55 8.37 7.94 1ngnA1 LEU 452 HA -1.06 -0.01 0.38 -0.75 4.35 2.91 1ngnA1 LEU 452 HB2 -0.94 -0.02 0.03 -0.04 1.64 0.68 1ngnA1 LEU 452 HB3 -0.80 0.17 0.21 -0.04 1.64 1.17 1ngnA1 LEU 452 HG -0.99 0.02 -0.40 -0.04 1.64 0.23 1ngnA1 LEU 452 HD13 -0.88 -0.01 -0.08 -0.04 0.93 -0.08 1ngnA1 LEU 452 HD23 -0.99 -0.01 -0.04 -0.04 0.89 -0.20 1ngnA1 TRP 453 H -0.31 0.57 -0.09 -0.55 7.97 7.59 1ngnA1 TRP 453 HA -0.02 0.01 0.38 -0.75 4.62 4.24 1ngnA1 TRP 453 HB2 -0.00 0.14 0.11 -0.04 3.23 3.44 1ngnA1 TRP 453 HB3 -0.00 -0.03 0.00 -0.04 3.23 3.16 1ngnA1 TRP 453 HD1 -0.01 -0.02 -0.08 -0.04 7.22 7.07 1ngnA1 TRP 453 HE1 -0.02 -0.04 -0.06 -0.04 10.20 10.03 1ngnA1 TRP 453 HE3 -0.03 0.01 -0.04 -0.04 7.59 7.49 1ngnA1 TRP 453 HZ2 -0.04 -0.03 -0.03 -0.04 7.44 7.30 1ngnA1 TRP 453 HZ3 -0.04 0.01 -0.08 -0.04 7.13 6.98 1ngnA1 TRP 453 HH2 -0.05 -0.01 -0.08 -0.04 7.19 7.02 1ngnA1 GLU 454 H 0.18 0.37 -0.34 -0.55 8.60 8.26 1ngnA1 GLU 454 HA 0.15 0.02 0.42 -0.75 4.29 4.13 1ngnA1 GLU 454 HB2 0.16 0.11 0.21 -0.04 2.09 2.53 1ngnA1 GLU 454 HB3 0.19 0.03 0.01 -0.04 1.99 2.19 1ngnA1 GLU 454 HG2 0.11 -0.04 0.03 -0.04 2.34 2.39 1ngnA1 GLU 454 HG3 0.11 -0.03 0.04 -0.04 2.34 2.42 1ngnA1 PHE 455 H 0.30 0.66 -0.05 -0.55 8.34 8.69 1ngnA1 PHE 455 HA 0.34 -0.02 0.40 -0.75 4.62 4.59 1ngnA1 PHE 455 HB2 0.36 0.01 0.06 -0.04 3.15 3.54 1ngnA1 PHE 455 HB3 -0.02 0.12 0.17 -0.04 3.06 3.28 1ngnA1 PHE 455 HD2 0.07 0.02 -0.11 -0.04 7.28 7.22 1ngnA1 PHE 455 HE2 -0.04 -0.03 -0.09 -0.04 7.38 7.18 1ngnA1 PHE 455 HZ 0.33 -0.03 -0.08 -0.04 7.32 7.49 1ngnA1 LEU 456 H 0.24 0.67 -0.13 -0.55 8.37 8.60 1ngnA1 LEU 456 HA 0.12 0.13 0.17 -0.75 4.35 4.02 1ngnA1 LEU 456 HB2 0.32 0.08 0.06 -0.04 1.64 2.05 1ngnA1 LEU 456 HB3 0.26 -0.03 -0.03 -0.04 1.64 1.79 1ngnA1 LEU 456 HG 0.05 0.07 -0.01 -0.04 1.64 1.72 1ngnA1 LEU 456 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 1ngnA1 LEU 456 HD23 0.19 -0.00 -0.05 -0.04 0.89 0.98 1ngnA1 GLU 457 H 0.12 0.31 -0.66 -0.55 8.60 7.82 1ngnA1 GLU 457 HA 0.04 0.03 0.52 -0.75 4.29 4.12 1ngnA1 GLU 457 HB2 0.10 0.25 0.18 -0.04 2.09 2.57 1ngnA1 GLU 457 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 1ngnA1 GLU 457 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1ngnA1 GLU 457 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1ngnA1 LYS 458 H -0.05 0.38 -0.07 -0.55 8.42 8.12 1ngnA1 LYS 458 HA -0.23 0.07 0.65 -0.75 4.32 4.05 1ngnA1 LYS 458 HB2 -0.13 0.11 0.15 -0.04 1.87 1.96 1ngnA1 LYS 458 HB3 -0.89 -0.07 -0.05 -0.04 1.79 0.73 1ngnA1 LYS 458 HG2 -0.17 -0.02 0.03 -0.04 1.46 1.26 1ngnA1 LYS 458 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 1ngnA1 LYS 458 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1ngnA1 LYS 458 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.49 1ngnA1 LYS 458 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 1ngnA1 LYS 458 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1ngnA1 TYR 459 H -0.21 0.75 -0.09 -0.55 8.29 8.19 1ngnA1 TYR 459 HA -0.11 0.07 0.68 -0.75 4.56 4.43 1ngnA1 TYR 459 HB2 -1.16 0.05 0.10 -0.04 3.06 2.00 1ngnA1 TYR 459 HB3 -0.15 -0.11 0.01 -0.04 2.98 2.69 1ngnA1 TYR 459 HD2 -0.28 0.08 -0.07 -0.04 7.15 6.85 1ngnA1 TYR 459 HE2 0.06 -0.04 -0.06 -0.04 6.85 6.78 1ngnA1 PRO 460 HA 0.21 0.18 0.48 -0.51 4.44 4.80 1ngnA1 PRO 460 HB2 0.05 -0.09 0.04 -0.04 2.28 2.24 1ngnA1 PRO 460 HB3 0.05 0.19 0.13 -0.04 2.02 2.35 1ngnA1 PRO 460 HG2 -0.03 -0.10 -0.04 -0.04 2.03 1.82 1ngnA1 PRO 460 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.02 1ngnA1 PRO 460 HD2 -0.07 0.04 -0.05 -0.04 3.68 3.55 1ngnA1 PRO 460 HD3 -0.10 0.23 -0.69 -0.04 3.65 3.05 1ngnA1 SER 461 H -0.11 0.12 -0.34 -0.55 8.46 7.58 1ngnA1 SER 461 HA -0.66 0.24 0.78 -0.75 4.49 4.10 1ngnA1 SER 461 HB2 -0.30 -0.05 0.14 -0.04 3.95 3.70 1ngnA1 SER 461 HB3 -0.14 0.18 -0.21 -0.04 3.93 3.72 1ngnA1 ALA 462 H -1.19 0.22 0.14 -0.55 8.40 7.03 1ngnA1 ALA 462 HA -1.25 0.12 0.43 -0.75 4.34 2.87 1ngnA1 ALA 462 HB3 -0.88 0.06 0.09 -0.04 1.41 0.63 1ngnA1 GLU 463 H -0.34 0.05 -0.15 -0.55 8.60 7.62 1ngnA1 GLU 463 HA -0.09 0.15 0.36 -0.75 4.29 3.96 1ngnA1 GLU 463 HB2 -0.12 -0.07 0.03 -0.04 2.09 1.89 1ngnA1 GLU 463 HB3 -0.06 0.07 -0.05 -0.04 1.99 1.91 1ngnA1 GLU 463 HG2 -0.05 0.06 0.01 -0.04 2.34 2.31 1ngnA1 GLU 463 HG3 -0.07 0.06 0.00 -0.04 2.34 2.30 1ngnA1 VAL 464 H -0.17 -0.01 -0.35 -0.55 8.24 7.17 1ngnA1 VAL 464 HA 0.01 0.10 0.41 -0.75 4.13 3.90 1ngnA1 VAL 464 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 1ngnA1 VAL 464 HG13 0.07 0.04 -0.05 -0.04 0.97 0.99 1ngnA1 VAL 464 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 1ngnA1 ALA 465 H -0.03 0.63 -0.05 -0.55 8.40 8.40 1ngnA1 ALA 465 HA 0.21 -0.00 0.33 -0.75 4.34 4.12 1ngnA1 ALA 465 HB3 0.50 0.01 0.02 -0.04 1.41 1.90 1ngnA1 ARG 466 H 0.01 0.52 -0.35 -0.55 8.46 8.10 1ngnA1 ARG 466 HA 0.09 0.13 0.53 -0.75 4.34 4.34 1ngnA1 ARG 466 HB2 0.04 -0.08 -0.01 -0.04 1.90 1.80 1ngnA1 ARG 466 HB3 -0.00 0.21 -0.04 -0.04 1.80 1.94 1ngnA1 ARG 466 HG2 -0.01 0.15 0.01 -0.04 1.67 1.79 1ngnA1 ARG 466 HG3 0.02 -0.03 -0.38 -0.04 1.67 1.25 1ngnA1 ARG 466 HD2 0.00 0.03 -0.07 -0.04 3.22 3.15 1ngnA1 ARG 466 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.08 1ngnA1 ALA 467 H 0.05 0.33 -0.31 -0.55 8.40 7.93 1ngnA1 ALA 467 HA 0.05 0.12 0.76 -0.75 4.34 4.52 1ngnA1 ALA 467 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1ngnA1 ALA 468 H 0.11 0.23 -0.42 -0.55 8.40 7.77 1ngnA1 ALA 468 HA 0.14 0.01 0.38 -0.75 4.34 4.11 1ngnA1 ALA 468 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 1ngnA1 ASP 469 H 0.11 0.14 0.14 -0.55 8.40 8.24 1ngnA1 ASP 469 HA 0.03 0.20 0.77 -0.75 4.63 4.88 1ngnA1 ASP 469 HB2 -0.00 0.15 0.12 -0.04 2.71 2.94 1ngnA1 ASP 469 HB3 -0.02 -0.09 0.21 -0.04 2.70 2.76 1ngnA1 TRP 470 H 0.22 0.30 0.12 -0.55 7.97 8.07 1ngnA1 TRP 470 HA 0.02 0.10 0.28 -0.75 4.62 4.27 1ngnA1 TRP 470 HB2 0.02 -0.01 -0.06 -0.04 3.23 3.13 1ngnA1 TRP 470 HB3 0.02 0.14 0.03 -0.04 3.23 3.38 1ngnA1 TRP 470 HD1 0.02 0.10 0.07 -0.04 7.22 7.36 1ngnA1 TRP 470 HE1 0.01 0.04 0.01 -0.04 10.20 10.23 1ngnA1 TRP 470 HE3 0.04 -0.04 -0.31 -0.04 7.59 7.24 1ngnA1 TRP 470 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.43 1ngnA1 TRP 470 HZ3 0.05 -0.04 -0.06 -0.04 7.13 7.04 1ngnA1 TRP 470 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 1ngnA1 ARG 471 H -0.95 0.11 -0.25 -0.55 8.46 6.81 1ngnA1 ARG 471 HA -0.66 0.08 0.39 -0.75 4.34 3.40 1ngnA1 ARG 471 HB2 -0.55 -0.01 0.05 -0.04 1.90 1.35 1ngnA1 ARG 471 HB3 -0.47 0.06 0.01 -0.04 1.80 1.36 1ngnA1 ARG 471 HG2 -2.29 0.01 -0.00 -0.04 1.67 -0.65 1ngnA1 ARG 471 HG3 -2.07 -0.04 0.03 -0.04 1.67 -0.45 1ngnA1 ARG 471 HD2 -0.40 0.02 0.01 -0.04 3.22 2.80 1ngnA1 ARG 471 HD3 -0.36 0.02 -0.00 -0.04 3.22 2.83 1ngnA1 ASP 472 H -0.14 0.15 -0.23 -0.55 8.40 7.63 1ngnA1 ASP 472 HA -0.00 0.08 0.41 -0.75 4.63 4.36 1ngnA1 ASP 472 HB2 0.08 0.12 0.14 -0.04 2.71 3.01 1ngnA1 ASP 472 HB3 0.13 0.04 -0.00 -0.04 2.70 2.83 1ngnA1 VAL 473 H 0.06 0.40 -0.10 -0.55 8.24 8.05 1ngnA1 VAL 473 HA 0.11 0.09 0.43 -0.75 4.13 4.01 1ngnA1 VAL 473 HB 0.11 -0.01 0.10 -0.04 2.12 2.28 1ngnA1 VAL 473 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 1ngnA1 VAL 473 HG23 -0.32 0.04 -0.06 -0.04 0.95 0.57 1ngnA1 SER 474 H 0.18 0.68 -0.13 -0.55 8.46 8.64 1ngnA1 SER 474 HA 0.18 0.07 0.35 -0.75 4.49 4.34 1ngnA1 SER 474 HB2 0.37 0.09 -0.41 -0.04 3.95 3.96 1ngnA1 SER 474 HB3 0.42 0.29 0.14 -0.04 3.93 4.74 1ngnA1 GLU 475 H 0.06 0.31 -0.53 -0.55 8.60 7.89 1ngnA1 GLU 475 HA -0.09 -0.01 0.41 -0.75 4.29 3.84 1ngnA1 GLU 475 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1ngnA1 GLU 475 HB3 0.03 0.23 0.15 -0.04 1.99 2.36 1ngnA1 GLU 475 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1ngnA1 GLU 475 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.16 1ngnA1 LEU 476 H 0.10 0.38 -0.20 -0.55 8.37 8.11 1ngnA1 LEU 476 HA 0.08 0.04 0.50 -0.75 4.35 4.23 1ngnA1 LEU 476 HB2 0.20 -0.01 0.11 -0.04 1.64 1.89 1ngnA1 LEU 476 HB3 0.24 0.17 0.15 -0.04 1.64 2.16 1ngnA1 LEU 476 HG 0.18 -0.04 0.07 -0.04 1.64 1.82 1ngnA1 LEU 476 HD13 0.31 -0.01 -0.14 -0.04 0.93 1.05 1ngnA1 LEU 476 HD23 0.37 0.00 -0.19 -0.04 0.89 1.03 1ngnA1 LEU 477 H 0.08 0.23 -0.48 -0.55 8.37 7.65 1ngnA1 LEU 477 HA 0.06 0.16 0.69 -0.75 4.35 4.50 1ngnA1 LEU 477 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 1ngnA1 LEU 477 HB3 0.02 -0.07 0.10 -0.04 1.64 1.64 1ngnA1 LEU 477 HG -0.35 -0.01 -0.06 -0.04 1.64 1.19 1ngnA1 LEU 477 HD13 0.08 0.01 -0.20 -0.04 0.93 0.78 1ngnA1 LEU 477 HD23 -0.15 0.00 -0.20 -0.04 0.89 0.50 1ngnA1 LYS 478 H -0.06 0.35 -0.48 -0.55 8.42 7.67 1ngnA1 LYS 478 HA -0.24 -0.09 0.41 -0.75 4.32 3.64 1ngnA1 LYS 478 HB2 -0.18 0.26 0.15 -0.04 1.87 2.06 1ngnA1 LYS 478 HB3 -0.19 -0.05 -0.02 -0.04 1.79 1.49 1ngnA1 LYS 478 HG2 -0.84 -0.10 0.05 -0.04 1.46 0.53 1ngnA1 LYS 478 HG3 -1.29 0.01 0.06 -0.04 1.46 0.19 1ngnA1 LYS 478 HD2 -0.23 0.20 0.17 -0.04 1.69 1.79 1ngnA1 LYS 478 HD3 -0.22 -0.02 0.05 -0.04 1.68 1.45 1ngnA1 LYS 478 HE2 -0.55 -0.07 -0.03 -0.04 2.99 2.30 1ngnA1 LYS 478 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.78 1ngnA1 PRO 479 HA 0.02 0.03 0.37 -0.51 4.44 4.35 1ngnA1 PRO 479 HB2 0.03 0.05 -0.05 -0.04 2.28 2.27 1ngnA1 PRO 479 HB3 0.02 -0.01 0.10 -0.04 2.02 2.10 1ngnA1 PRO 479 HG2 0.05 0.09 0.01 -0.04 2.03 2.14 1ngnA1 PRO 479 HG3 0.03 0.01 0.04 -0.04 2.03 2.08 1ngnA1 PRO 479 HD2 0.02 0.14 -0.31 -0.04 3.68 3.49 1ngnA1 PRO 479 HD3 -0.02 0.10 0.04 -0.04 3.65 3.74 1ngnA1 LEU 480 H 0.06 0.39 -0.72 -0.55 8.37 7.55 1ngnA1 LEU 480 HA 0.02 0.12 0.90 -0.75 4.35 4.64 1ngnA1 LEU 480 HB2 -0.03 0.15 0.01 -0.04 1.64 1.73 1ngnA1 LEU 480 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.64 1ngnA1 LEU 480 HG 0.03 -0.03 -0.17 -0.04 1.64 1.42 1ngnA1 LEU 480 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 1ngnA1 LEU 480 HD23 0.03 0.04 -0.33 -0.04 0.89 0.58 1ngnA1 GLY 481 H 0.16 0.49 0.01 -0.55 8.43 8.54 1ngnA1 GLY 481 HA2 0.20 -0.04 0.42 -0.51 4.01 4.08 1ngnA1 GLY 481 HA3 0.04 0.08 0.42 -0.51 4.01 4.05 1ngnA1 LEU 482 H -0.16 0.12 0.17 -0.55 8.37 7.96 1ngnA1 LEU 482 HA -0.25 -0.04 0.37 -0.75 4.35 3.67 1ngnA1 LEU 482 HB2 -0.09 0.10 -0.28 -0.04 1.64 1.33 1ngnA1 LEU 482 HB3 -0.11 0.06 0.19 -0.04 1.64 1.75 1ngnA1 LEU 482 HG -0.11 -0.08 0.10 -0.04 1.64 1.51 1ngnA1 LEU 482 HD13 -0.12 -0.01 0.08 -0.04 0.93 0.84 1ngnA1 LEU 482 HD23 -0.08 0.03 0.01 -0.04 0.89 0.81 1ngnA1 TYR 483 H -0.52 0.05 -0.45 -0.55 8.29 6.83 1ngnA1 TYR 483 HA -0.05 0.17 0.24 -0.75 4.56 4.18 1ngnA1 TYR 483 HB2 0.04 0.10 -0.03 -0.04 3.06 3.13 1ngnA1 TYR 483 HB3 0.00 0.23 -0.44 -0.04 2.98 2.73 1ngnA1 TYR 483 HD2 0.05 0.02 -0.08 -0.04 7.15 7.10 1ngnA1 TYR 483 HE2 0.04 0.02 0.02 -0.04 6.85 6.88 1ngnA1 ASP 484 H -0.28 0.06 -0.25 -0.55 8.40 7.39 1ngnA1 ASP 484 HA 0.27 0.12 0.48 -0.75 4.63 4.74 1ngnA1 ASP 484 HB2 -0.12 -0.04 0.04 -0.04 2.71 2.55 1ngnA1 ASP 484 HB3 -0.17 0.04 -0.06 -0.04 2.70 2.47 1ngnA1 LEU 485 H -0.14 0.12 -0.16 -0.55 8.37 7.65 1ngnA1 LEU 485 HA -0.15 0.07 0.47 -0.75 4.35 3.99 1ngnA1 LEU 485 HB2 -0.13 -0.06 0.10 -0.04 1.64 1.52 1ngnA1 LEU 485 HB3 -0.11 0.15 0.14 -0.04 1.64 1.78 1ngnA1 LEU 485 HG -0.08 -0.01 -0.09 -0.04 1.64 1.42 1ngnA1 LEU 485 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 1ngnA1 LEU 485 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.76 1ngnA1 ARG 486 H -0.09 0.55 -0.03 -0.55 8.46 8.33 1ngnA1 ARG 486 HA -0.14 0.04 0.35 -0.75 4.34 3.84 1ngnA1 ARG 486 HB2 -0.11 0.01 0.06 -0.04 1.90 1.81 1ngnA1 ARG 486 HB3 -0.29 -0.01 -0.06 -0.04 1.80 1.40 1ngnA1 ARG 486 HG2 -0.18 -0.01 -0.00 -0.04 1.67 1.44 1ngnA1 ARG 486 HG3 -0.12 0.14 0.06 -0.04 1.67 1.71 1ngnA1 ARG 486 HD2 -0.08 0.01 -0.19 -0.04 3.22 2.92 1ngnA1 ARG 486 HD3 -0.26 -0.07 -0.06 -0.04 3.22 2.78 1ngnA1 ALA 487 H 0.00 0.49 -0.24 -0.55 8.40 8.11 1ngnA1 ALA 487 HA -0.00 0.03 0.28 -0.75 4.34 3.89 1ngnA1 ALA 487 HB3 0.21 0.00 0.08 -0.04 1.41 1.66 1ngnA1 LYS 488 H -0.04 0.43 -0.26 -0.55 8.42 8.00 1ngnA1 LYS 488 HA 0.01 0.02 0.45 -0.75 4.32 4.05 1ngnA1 LYS 488 HB2 -0.18 0.11 0.15 -0.04 1.87 1.91 1ngnA1 LYS 488 HB3 -0.20 -0.04 0.04 -0.04 1.79 1.56 1ngnA1 LYS 488 HG2 -0.61 -0.07 0.04 -0.04 1.46 0.78 1ngnA1 LYS 488 HG3 -0.41 0.06 0.09 -0.04 1.46 1.17 1ngnA1 LYS 488 HD2 -0.60 0.05 -0.05 -0.04 1.69 1.04 1ngnA1 LYS 488 HD3 -0.48 -0.02 -0.00 -0.04 1.68 1.14 1ngnA1 LYS 488 HE2 -1.79 -0.03 -0.00 -0.04 2.99 1.13 1ngnA1 LYS 488 HE3 -2.79 -0.04 -0.03 -0.04 2.99 0.09 1ngnA1 THR 489 H -0.01 0.53 -0.21 -0.55 8.28 8.04 1ngnA1 THR 489 HA 0.28 -0.02 0.40 -0.75 4.39 4.30 1ngnA1 THR 489 HB -0.04 0.17 0.18 -0.04 4.32 4.60 1ngnA1 THR 489 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.98 1ngnA1 ILE 490 H -0.01 0.66 -0.04 -0.55 8.25 8.30 1ngnA1 ILE 490 HA 0.12 0.00 0.37 -0.75 4.18 3.92 1ngnA1 ILE 490 HB -0.02 0.13 0.11 -0.04 1.89 2.07 1ngnA1 ILE 490 HG12 -0.22 -0.05 -0.01 -0.04 1.49 1.16 1ngnA1 ILE 490 HG13 -0.20 0.06 0.02 -0.04 1.21 1.05 1ngnA1 ILE 490 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 1ngnA1 ILE 490 HD13 -0.61 -0.02 -0.18 -0.04 0.88 0.03 1ngnA1 ILE 491 H 0.11 0.46 -0.21 -0.55 8.25 8.06 1ngnA1 ILE 491 HA 0.19 0.10 0.32 -0.75 4.18 4.04 1ngnA1 ILE 491 HB 0.11 0.00 0.12 -0.04 1.89 2.08 1ngnA1 ILE 491 HG12 0.14 0.26 0.02 -0.04 1.49 1.87 1ngnA1 ILE 491 HG13 0.14 0.05 0.03 -0.04 1.21 1.39 1ngnA1 ILE 491 HG23 0.11 0.01 -0.05 -0.04 0.93 0.96 1ngnA1 ILE 491 HD13 0.20 -0.01 -0.28 -0.04 0.88 0.75 1ngnA1 LYS 492 H 0.08 0.48 -0.20 -0.55 8.42 8.23 1ngnA1 LYS 492 HA 0.01 0.05 0.50 -0.75 4.32 4.13 1ngnA1 LYS 492 HB2 -0.14 0.25 0.20 -0.04 1.87 2.13 1ngnA1 LYS 492 HB3 -0.21 -0.00 0.06 -0.04 1.79 1.60 1ngnA1 LYS 492 HG2 -0.11 -0.04 0.09 -0.04 1.46 1.36 1ngnA1 LYS 492 HG3 -0.19 0.00 0.04 -0.04 1.46 1.28 1ngnA1 LYS 492 HD2 -1.19 -0.00 -0.01 -0.04 1.69 0.44 1ngnA1 LYS 492 HD3 -0.43 -0.06 -0.05 -0.04 1.68 1.11 1ngnA1 LYS 492 HE2 -0.12 0.00 0.01 -0.04 2.99 2.84 1ngnA1 LYS 492 HE3 -0.20 0.01 0.00 -0.04 2.99 2.76 1ngnA1 PHE 493 H 0.33 0.79 -0.02 -0.55 8.34 8.89 1ngnA1 PHE 493 HA 0.13 -0.04 0.47 -0.75 4.62 4.42 1ngnA1 PHE 493 HB2 0.07 0.34 0.13 -0.04 3.15 3.65 1ngnA1 PHE 493 HB3 0.08 0.09 0.15 -0.04 3.06 3.34 1ngnA1 PHE 493 HD2 0.01 0.07 -0.07 -0.04 7.28 7.26 1ngnA1 PHE 493 HE2 -0.31 -0.01 -0.10 -0.04 7.38 6.93 1ngnA1 PHE 493 HZ -0.21 -0.03 -0.07 -0.04 7.32 6.96 1ngnA1 SER 494 H 0.23 0.57 -0.24 -0.55 8.46 8.48 1ngnA1 SER 494 HA -0.16 -0.06 0.35 -0.75 4.49 3.87 1ngnA1 SER 494 HB2 0.20 0.20 0.01 -0.04 3.95 4.32 1ngnA1 SER 494 HB3 0.11 0.00 0.02 -0.04 3.93 4.02 1ngnA1 ASP 495 H 0.05 0.42 -0.32 -0.55 8.40 7.99 1ngnA1 ASP 495 HA 0.03 0.03 0.50 -0.75 4.63 4.43 1ngnA1 ASP 495 HB2 0.04 0.13 0.18 -0.04 2.71 3.02 1ngnA1 ASP 495 HB3 0.03 0.11 0.23 -0.04 2.70 3.03 1ngnA1 GLU 496 H 0.02 0.59 -0.01 -0.55 8.60 8.66 1ngnA1 GLU 496 HA 0.06 -0.02 0.46 -0.75 4.29 4.03 1ngnA1 GLU 496 HB2 0.04 0.11 0.23 -0.04 2.09 2.42 1ngnA1 GLU 496 HB3 0.05 -0.04 0.06 -0.04 1.99 2.01 1ngnA1 GLU 496 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 1ngnA1 GLU 496 HG3 0.05 0.31 0.13 -0.04 2.34 2.79 1ngnA1 TYR 497 H -0.09 0.80 -0.07 -0.55 8.29 8.39 1ngnA1 TYR 497 HA -0.10 -0.02 0.34 -0.75 4.56 4.03 1ngnA1 TYR 497 HB2 -0.82 -0.00 0.04 -0.04 3.06 2.23 1ngnA1 TYR 497 HB3 -0.27 0.11 0.11 -0.04 2.98 2.89 1ngnA1 TYR 497 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.93 1ngnA1 TYR 497 HE2 0.29 -0.02 -0.10 -0.04 6.85 6.97 1ngnA1 LEU 498 H 0.14 0.33 -0.39 -0.55 8.37 7.90 1ngnA1 LEU 498 HA 0.09 0.09 0.61 -0.75 4.35 4.38 1ngnA1 LEU 498 HB2 0.06 0.13 0.10 -0.04 1.64 1.89 1ngnA1 LEU 498 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 1ngnA1 LEU 498 HG 0.13 0.04 -0.02 -0.04 1.64 1.75 1ngnA1 LEU 498 HD13 -0.06 -0.05 -0.22 -0.04 0.93 0.56 1ngnA1 LEU 498 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 1ngnA1 THR 499 H 0.09 0.24 -0.07 -0.55 8.28 8.00 1ngnA1 THR 499 HA 0.03 0.10 0.72 -0.75 4.39 4.49 1ngnA1 THR 499 HB 0.03 -0.10 0.01 -0.04 4.32 4.23 1ngnA1 THR 499 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1ngnA1 LYS 500 H 0.13 0.60 0.21 -0.55 8.42 8.81 1ngnA1 LYS 500 HA 0.09 0.03 0.65 -0.75 4.32 4.33 1ngnA1 LYS 500 HB2 0.17 0.26 0.10 -0.04 1.87 2.36 1ngnA1 LYS 500 HB3 0.20 0.01 -0.16 -0.04 1.79 1.80 1ngnA1 LYS 500 HG2 0.07 -0.00 0.02 -0.04 1.46 1.51 1ngnA1 LYS 500 HG3 0.07 -0.09 0.07 -0.04 1.46 1.47 1ngnA1 LYS 500 HD2 0.06 -0.04 0.02 -0.04 1.69 1.69 1ngnA1 LYS 500 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.68 1ngnA1 LYS 500 HE2 0.13 0.07 -0.04 -0.04 2.99 3.11 1ngnA1 LYS 500 HE3 0.08 -0.05 0.03 -0.04 2.99 3.00 1ngnA1 GLN 501 H 0.09 0.09 0.14 -0.55 8.47 8.24 1ngnA1 GLN 501 HA -0.07 0.16 0.63 -0.75 4.36 4.32 1ngnA1 GLN 501 HB2 -0.01 0.03 0.08 -0.04 2.15 2.22 1ngnA1 GLN 501 HB3 0.03 -0.06 0.18 -0.04 2.02 2.13 1ngnA1 GLN 501 HG2 -0.03 -0.02 -0.26 -0.04 2.40 2.05 1ngnA1 GLN 501 HG3 -0.08 0.04 -0.00 -0.04 2.39 2.31 1ngnA1 GLN 501 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1ngnA1 GLN 501 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.56 1ngnA1 TRP 502 H -0.41 0.32 0.12 -0.55 7.97 7.45 1ngnA1 TRP 502 HA -0.02 0.13 0.74 -0.75 4.62 4.71 1ngnA1 TRP 502 HB2 -0.03 -0.07 -0.13 -0.04 3.23 2.97 1ngnA1 TRP 502 HB3 -0.01 0.06 -0.34 -0.04 3.23 2.90 1ngnA1 TRP 502 HD1 -0.08 0.16 -0.35 -0.04 7.22 6.91 1ngnA1 TRP 502 HE1 -0.39 0.54 0.14 -0.04 10.20 10.45 1ngnA1 TRP 502 HE3 -0.15 -0.15 -1.03 -0.04 7.59 6.22 1ngnA1 TRP 502 HZ2 -0.83 0.01 -0.05 -0.04 7.44 6.53 1ngnA1 TRP 502 HZ3 -0.37 0.02 -0.22 -0.04 7.13 6.52 1ngnA1 TRP 502 HH2 0.04 -0.03 -0.08 -0.04 7.19 7.08 1ngnA1 ARG 503 H 0.23 0.05 0.14 -0.55 8.46 8.32 1ngnA1 ARG 503 HA -0.18 0.23 0.83 -0.75 4.34 4.47 1ngnA1 ARG 503 HB2 0.11 -0.06 0.10 -0.04 1.90 2.01 1ngnA1 ARG 503 HB3 -0.16 0.02 0.00 -0.04 1.80 1.62 1ngnA1 ARG 503 HG2 -0.06 0.04 -0.02 -0.04 1.67 1.59 1ngnA1 ARG 503 HG3 -0.02 -0.02 -0.21 -0.04 1.67 1.38 1ngnA1 ARG 503 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 1ngnA1 ARG 503 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.22 1ngnA1 TYR 504 H 0.32 0.07 0.15 -0.55 8.29 8.29 1ngnA1 TYR 504 HA 0.17 0.30 0.78 -0.75 4.56 5.05 1ngnA1 TYR 504 HB2 0.09 -0.04 0.04 -0.04 3.06 3.12 1ngnA1 TYR 504 HB3 0.05 -0.07 0.01 -0.04 2.98 2.92 1ngnA1 TYR 504 HD2 0.18 -0.04 -0.05 -0.04 7.15 7.19 1ngnA1 TYR 504 HE2 0.14 0.00 -0.07 -0.04 6.85 6.89 1ngnA1 PRO 505 HA -0.79 0.13 0.33 -0.51 4.44 3.60 1ngnA1 PRO 505 HB2 -0.26 0.01 -0.12 -0.04 2.28 1.87 1ngnA1 PRO 505 HB3 -0.63 0.10 0.01 -0.04 2.02 1.46 1ngnA1 PRO 505 HG2 -0.19 -0.04 -0.03 -0.04 2.03 1.73 1ngnA1 PRO 505 HG3 -0.78 0.09 0.01 -0.04 2.03 1.31 1ngnA1 PRO 505 HD2 -0.11 0.10 0.18 -0.04 3.68 3.81 1ngnA1 PRO 505 HD3 -0.84 0.26 0.07 -0.04 3.65 3.11 1ngnA1 ILE 506 H -0.01 0.08 -0.43 -0.55 8.25 7.34 1ngnA1 ILE 506 HA -0.06 0.11 0.18 -0.75 4.18 3.66 1ngnA1 ILE 506 HB -0.00 -0.08 -0.06 -0.04 1.89 1.71 1ngnA1 ILE 506 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.39 1ngnA1 ILE 506 HG13 -0.02 0.19 0.04 -0.04 1.21 1.38 1ngnA1 ILE 506 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 1ngnA1 ILE 506 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 1ngnA1 GLU 507 H 0.00 0.32 -0.46 -0.55 8.60 7.91 1ngnA1 GLU 507 HA 0.03 0.08 0.51 -0.75 4.29 4.16 1ngnA1 GLU 507 HB2 0.10 0.04 -0.04 -0.04 2.09 2.15 1ngnA1 GLU 507 HB3 0.09 0.00 0.10 -0.04 1.99 2.14 1ngnA1 GLU 507 HG2 0.11 -0.01 0.01 -0.04 2.34 2.41 1ngnA1 GLU 507 HG3 0.15 0.06 0.09 -0.04 2.34 2.59 1ngnA1 LEU 508 H -0.10 0.53 -0.33 -0.55 8.37 7.93 1ngnA1 LEU 508 HA 0.02 0.10 0.68 -0.75 4.35 4.39 1ngnA1 LEU 508 HB2 0.02 0.07 0.03 -0.04 1.64 1.72 1ngnA1 LEU 508 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 1ngnA1 LEU 508 HG -0.52 -0.12 -0.13 -0.04 1.64 0.83 1ngnA1 LEU 508 HD13 -1.05 -0.01 -0.07 -0.04 0.93 -0.24 1ngnA1 LEU 508 HD23 -0.24 0.01 -0.36 -0.04 0.89 0.25 1ngnA1 HIS 509 H 0.19 0.10 0.12 -0.55 8.41 8.28 1ngnA1 HIS 509 HA 0.02 0.05 0.42 -0.75 4.63 4.36 1ngnA1 HIS 509 HB2 0.03 0.04 0.09 -0.04 3.26 3.38 1ngnA1 HIS 509 HB3 0.08 -0.00 0.00 -0.04 3.20 3.24 1ngnA1 HIS 509 HD2 0.07 0.06 -0.19 -0.04 6.97 6.87 1ngnA1 HIS 509 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1ngnA1 GLY 510 H -0.51 0.13 0.13 -0.55 8.43 7.63 1ngnA1 GLY 510 HA2 -0.36 -0.03 0.32 -0.51 4.01 3.43 1ngnA1 GLY 510 HA3 -0.22 0.15 0.53 -0.51 4.01 3.95 1ngnA1 ILE 511 H -0.13 0.53 -0.39 -0.55 8.25 7.70 1ngnA1 ILE 511 HA -0.21 0.06 0.87 -0.75 4.18 4.15 1ngnA1 ILE 511 HB -0.11 0.27 -0.02 -0.04 1.89 1.98 1ngnA1 ILE 511 HG12 -0.12 0.12 -0.33 -0.04 1.49 1.12 1ngnA1 ILE 511 HG13 -0.10 -0.02 -0.14 -0.04 1.21 0.90 1ngnA1 ILE 511 HG23 -0.15 -0.06 -0.33 -0.04 0.93 0.36 1ngnA1 ILE 511 HD13 -0.80 0.00 -0.27 -0.04 0.88 -0.23 1ngnA1 GLY 512 H -0.09 0.00 0.08 -0.55 8.43 7.88 1ngnA1 GLY 512 HA2 -0.04 0.37 0.86 -0.51 4.01 4.69 1ngnA1 GLY 512 HA3 -0.03 0.01 0.34 -0.51 4.01 3.81 1ngnA1 LYS 513 H 0.01 0.24 0.14 -0.55 8.42 8.26 1ngnA1 LYS 513 HA 0.02 0.12 0.34 -0.75 4.32 4.05 1ngnA1 LYS 513 HB2 0.02 0.11 0.12 -0.04 1.87 2.08 1ngnA1 LYS 513 HB3 0.04 -0.03 0.15 -0.04 1.79 1.90 1ngnA1 LYS 513 HG2 0.07 -0.10 -0.28 -0.04 1.46 1.11 1ngnA1 LYS 513 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 1ngnA1 LYS 513 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 1ngnA1 LYS 513 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1ngnA1 LYS 513 HE2 0.04 0.08 -0.01 -0.04 2.99 3.05 1ngnA1 LYS 513 HE3 0.05 -0.15 -0.04 -0.04 2.99 2.80 1ngnA1 TYR 514 H 0.14 0.14 -0.10 -0.55 8.29 7.92 1ngnA1 TYR 514 HA 0.00 0.01 0.39 -0.75 4.56 4.21 1ngnA1 TYR 514 HB2 -0.02 0.02 0.09 -0.04 3.06 3.10 1ngnA1 TYR 514 HB3 -0.05 0.03 0.07 -0.04 2.98 2.99 1ngnA1 TYR 514 HD2 -0.03 0.01 0.02 -0.04 7.15 7.12 1ngnA1 TYR 514 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 1ngnA1 GLY 515 H -0.06 0.07 -0.25 -0.55 8.43 7.64 1ngnA1 GLY 515 HA2 -0.35 0.08 0.41 -0.51 4.01 3.64 1ngnA1 GLY 515 HA3 -0.20 0.11 0.25 -0.51 4.01 3.65 1ngnA1 ASN 516 H -0.03 0.54 -0.17 -0.55 8.53 8.32 1ngnA1 ASN 516 HA 0.08 0.03 0.43 -0.75 4.76 4.55 1ngnA1 ASN 516 HB2 -0.00 0.13 -0.02 -0.04 2.88 2.94 1ngnA1 ASN 516 HB3 0.02 0.06 0.02 -0.04 2.79 2.85 1ngnA1 ASN 516 HD21 -0.11 0.03 -0.07 -0.04 7.03 6.83 1ngnA1 ASN 516 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.60 1ngnA1 ASP 517 H 0.04 0.74 -0.06 -0.55 8.40 8.58 1ngnA1 ASP 517 HA 0.06 0.07 0.35 -0.75 4.63 4.36 1ngnA1 ASP 517 HB2 0.09 0.02 0.11 -0.04 2.71 2.89 1ngnA1 ASP 517 HB3 0.06 -0.04 -0.09 -0.04 2.70 2.59 1ngnA1 SER 518 H 0.00 0.46 -0.23 -0.55 8.46 8.14 1ngnA1 SER 518 HA 0.22 -0.01 0.39 -0.75 4.49 4.34 1ngnA1 SER 518 HB2 -0.12 0.15 0.14 -0.04 3.95 4.08 1ngnA1 SER 518 HB3 -0.03 -0.03 -0.05 -0.04 3.93 3.78 1ngnA1 TYR 519 H 0.21 0.49 -0.23 -0.55 8.29 8.21 1ngnA1 TYR 519 HA 0.19 0.03 0.45 -0.75 4.56 4.48 1ngnA1 TYR 519 HB2 0.10 0.04 0.12 -0.04 3.06 3.28 1ngnA1 TYR 519 HB3 0.14 0.08 0.20 -0.04 2.98 3.36 1ngnA1 TYR 519 HD2 0.28 0.01 -0.07 -0.04 7.15 7.33 1ngnA1 TYR 519 HE2 0.35 0.04 -0.03 -0.04 6.85 7.16 1ngnA1 ARG 520 H 0.27 0.60 -0.14 -0.55 8.46 8.63 1ngnA1 ARG 520 HA 0.12 0.04 0.38 -0.75 4.34 4.12 1ngnA1 ARG 520 HB2 0.12 0.05 0.06 -0.04 1.90 2.08 1ngnA1 ARG 520 HB3 0.07 -0.03 -0.02 -0.04 1.80 1.78 1ngnA1 ARG 520 HG2 0.36 -0.01 -0.03 -0.04 1.67 1.95 1ngnA1 ARG 520 HG3 0.45 0.01 0.02 -0.04 1.67 2.10 1ngnA1 ARG 520 HD2 -0.15 -0.08 -0.07 -0.04 3.22 2.89 1ngnA1 ARG 520 HD3 0.02 -0.02 -0.14 -0.04 3.22 3.03 1ngnA1 ILE 521 H 0.14 0.21 -0.54 -0.55 8.25 7.51 1ngnA1 ILE 521 HA 0.11 0.01 0.92 -0.75 4.18 4.47 1ngnA1 ILE 521 HB -0.01 0.05 0.12 -0.04 1.89 2.01 1ngnA1 ILE 521 HG12 0.19 -0.03 0.05 -0.04 1.49 1.65 1ngnA1 ILE 521 HG13 0.06 0.08 -0.10 -0.04 1.21 1.20 1ngnA1 ILE 521 HG23 -0.42 -0.02 -0.13 -0.04 0.93 0.32 1ngnA1 ILE 521 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.79 1ngnA1 PHE 522 H 0.25 0.33 0.07 -0.55 8.34 8.44 1ngnA1 PHE 522 HA 0.21 0.22 0.95 -0.75 4.62 5.24 1ngnA1 PHE 522 HB2 0.06 0.09 0.11 -0.04 3.15 3.37 1ngnA1 PHE 522 HB3 0.09 0.02 0.00 -0.04 3.06 3.13 1ngnA1 PHE 522 HD2 -0.11 0.15 0.01 -0.04 7.28 7.29 1ngnA1 PHE 522 HE2 -0.37 -0.02 -0.09 -0.04 7.38 6.86 1ngnA1 PHE 522 HZ -1.25 -0.09 -0.08 -0.04 7.32 5.85 1ngnA1 CYS 523 H 0.08 0.52 0.28 -0.55 8.50 8.83 1ngnA1 CYS 523 HA 0.24 0.27 0.89 -0.75 4.58 5.22 1ngnA1 CYS 523 HB2 -0.81 0.03 0.18 -0.04 2.97 2.33 1ngnA1 CYS 523 HB3 -0.11 -0.02 0.09 -0.04 2.97 2.88 1ngnA1 VAL 524 H -0.04 0.28 0.08 -0.55 8.24 8.01 1ngnA1 VAL 524 HA 0.08 0.20 0.73 -0.75 4.13 4.38 1ngnA1 VAL 524 HB 0.02 -0.02 -0.01 -0.04 2.12 2.07 1ngnA1 VAL 524 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 1ngnA1 VAL 524 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 1ngnA1 ASN 525 H -0.15 0.17 0.04 -0.55 8.53 8.04 1ngnA1 ASN 525 HA -1.13 0.19 0.76 -0.75 4.76 3.81 1ngnA1 ASN 525 HB2 -0.53 0.04 0.07 -0.04 2.88 2.42 1ngnA1 ASN 525 HB3 -0.30 0.00 0.23 -0.04 2.79 2.68 1ngnA1 ASN 525 HD21 -0.24 -0.09 0.03 -0.04 7.03 6.68 1ngnA1 ASN 525 HD22 -0.09 0.05 0.01 -0.04 7.74 7.67 1ngnA1 GLU 526 H -0.21 0.57 0.18 -0.55 8.60 8.59 1ngnA1 GLU 526 HA -0.26 0.11 0.71 -0.75 4.29 4.09 1ngnA1 GLU 526 HB2 -0.01 0.14 0.04 -0.04 2.09 2.22 1ngnA1 GLU 526 HB3 -0.06 -0.09 0.14 -0.04 1.99 1.94 1ngnA1 GLU 526 HG2 -0.05 0.13 -0.16 -0.04 2.34 2.23 1ngnA1 GLU 526 HG3 -0.00 -0.08 -0.55 -0.04 2.34 1.67 1ngnA1 TRP 527 H -0.05 0.14 0.21 -0.55 7.97 7.72 1ngnA1 TRP 527 HA -0.09 0.06 0.39 -0.75 4.62 4.23 1ngnA1 TRP 527 HB2 -0.01 0.00 0.11 -0.04 3.23 3.29 1ngnA1 TRP 527 HB3 -0.12 0.14 0.27 -0.04 3.23 3.48 1ngnA1 TRP 527 HD1 -0.98 0.02 0.08 -0.04 7.22 6.30 1ngnA1 TRP 527 HE1 -0.47 -0.06 0.01 -0.04 10.20 9.63 1ngnA1 TRP 527 HE3 -0.78 0.01 -0.24 -0.04 7.59 6.54 1ngnA1 TRP 527 HZ2 -0.35 0.08 -0.13 -0.04 7.44 6.99 1ngnA1 TRP 527 HZ3 -2.93 -0.01 -0.13 -0.04 7.13 4.03 1ngnA1 TRP 527 HH2 -1.45 0.07 -0.09 -0.04 7.19 5.68 1ngnA1 LYS 528 H -1.22 0.05 -0.27 -0.55 8.42 6.43 1ngnA1 LYS 528 HA -0.66 0.12 0.38 -0.75 4.32 3.40 1ngnA1 LYS 528 HB2 -0.80 -0.03 -0.01 -0.04 1.87 0.99 1ngnA1 LYS 528 HB3 -0.43 0.04 0.00 -0.04 1.79 1.36 1ngnA1 LYS 528 HG2 -2.79 0.06 0.00 -0.04 1.46 -1.30 1ngnA1 LYS 528 HG3 -3.19 -0.07 -0.01 -0.04 1.46 -1.84 1ngnA1 LYS 528 HD2 -0.73 -0.06 -0.00 -0.04 1.69 0.86 1ngnA1 LYS 528 HD3 -0.47 0.03 -0.01 -0.04 1.68 1.19 1ngnA1 LYS 528 HE2 -1.48 0.04 -0.03 -0.04 2.99 1.49 1ngnA1 LYS 528 HE3 -0.48 -0.15 -0.02 -0.04 2.99 2.30 1ngnA1 GLN 529 H -0.22 0.38 -0.40 -0.55 8.47 7.68 1ngnA1 GLN 529 HA -0.07 0.14 0.71 -0.75 4.36 4.39 1ngnA1 GLN 529 HB2 -0.09 0.10 0.02 -0.04 2.15 2.13 1ngnA1 GLN 529 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.96 1ngnA1 GLN 529 HG2 -0.08 0.00 -0.05 -0.04 2.40 2.23 1ngnA1 GLN 529 HG3 -0.19 -0.11 -0.07 -0.04 2.39 1.98 1ngnA1 GLN 529 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1ngnA1 GLN 529 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.59 1ngnA1 VAL 530 H -0.08 0.33 -0.22 -0.55 8.24 7.72 1ngnA1 VAL 530 HA -0.12 0.01 0.61 -0.75 4.13 3.88 1ngnA1 VAL 530 HB -0.09 0.13 0.10 -0.04 2.12 2.23 1ngnA1 VAL 530 HG13 -0.10 -0.03 -0.20 -0.04 0.97 0.59 1ngnA1 VAL 530 HG23 -0.01 0.05 -0.18 -0.04 0.95 0.77 1ngnA1 HIS 531 H -0.02 0.11 0.01 -0.55 8.41 7.97 1ngnA1 HIS 531 HA 0.01 0.20 0.74 -0.75 4.63 4.84 1ngnA1 HIS 531 HB2 0.02 -0.06 0.15 -0.04 3.26 3.32 1ngnA1 HIS 531 HB3 0.04 0.00 0.06 -0.04 3.20 3.26 1ngnA1 HIS 531 HD2 0.13 -0.02 -0.03 -0.04 6.97 7.00 1ngnA1 HIS 531 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 1ngnA1 PRO 532 HA 0.05 -0.02 0.40 -0.51 4.44 4.36 1ngnA1 PRO 532 HB2 0.06 0.03 -0.15 -0.04 2.28 2.19 1ngnA1 PRO 532 HB3 0.08 -0.10 0.01 -0.04 2.02 1.96 1ngnA1 PRO 532 HG2 -0.06 0.07 -0.18 -0.04 2.03 1.83 1ngnA1 PRO 532 HG3 -0.14 0.06 -0.12 -0.04 2.03 1.78 1ngnA1 PRO 532 HD2 -0.08 0.15 0.06 -0.04 3.68 3.78 1ngnA1 PRO 532 HD3 -0.48 0.34 -0.48 -0.04 3.65 2.99 1ngnA1 GLU 533 H 0.07 0.00 0.17 -0.55 8.60 8.29 1ngnA1 GLU 533 HA 0.04 0.29 0.81 -0.75 4.29 4.68 1ngnA1 GLU 533 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 1ngnA1 GLU 533 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1ngnA1 GLU 533 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1ngnA1 GLU 533 HG3 0.03 0.17 -0.04 -0.04 2.34 2.46 1ngnA1 ASP 534 H 0.06 -0.01 0.07 -0.55 8.40 7.98 1ngnA1 ASP 534 HA -0.07 0.20 0.76 -0.75 4.63 4.77 1ngnA1 ASP 534 HB2 -0.18 0.07 0.09 -0.04 2.71 2.65 1ngnA1 ASP 534 HB3 0.14 -0.04 0.15 -0.04 2.70 2.90 1ngnA1 HIS 535 H 0.07 0.23 0.16 -0.55 8.41 8.32 1ngnA1 HIS 535 HA -0.00 0.16 0.33 -0.75 4.63 4.37 1ngnA1 HIS 535 HB2 -0.03 0.09 0.14 -0.04 3.26 3.42 1ngnA1 HIS 535 HB3 -0.03 -0.06 0.16 -0.04 3.20 3.22 1ngnA1 HIS 535 HD2 -0.01 0.04 0.00 -0.04 6.97 6.96 1ngnA1 HIS 535 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.68 1ngnA1 LYS 536 H 0.07 0.12 -0.03 -0.55 8.42 8.02 1ngnA1 LYS 536 HA -0.14 0.15 0.46 -0.75 4.32 4.04 1ngnA1 LYS 536 HB2 0.07 -0.04 0.07 -0.04 1.87 1.93 1ngnA1 LYS 536 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 1ngnA1 LYS 536 HG2 0.14 -0.01 0.02 -0.04 1.46 1.57 1ngnA1 LYS 536 HG3 0.07 0.01 0.06 -0.04 1.46 1.56 1ngnA1 LYS 536 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 1ngnA1 LYS 536 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 1ngnA1 LYS 536 HE2 0.05 -0.02 0.04 -0.04 2.99 3.01 1ngnA1 LYS 536 HE3 0.06 -0.12 0.01 -0.04 2.99 2.90 1ngnA1 LEU 537 H 0.08 0.04 -0.35 -0.55 8.37 7.59 1ngnA1 LEU 537 HA 0.21 0.08 0.43 -0.75 4.35 4.32 1ngnA1 LEU 537 HB2 0.16 -0.10 0.10 -0.04 1.64 1.76 1ngnA1 LEU 537 HB3 0.15 0.07 -0.06 -0.04 1.64 1.75 1ngnA1 LEU 537 HG 0.31 -0.04 -0.00 -0.04 1.64 1.87 1ngnA1 LEU 537 HD13 0.19 0.00 -0.06 -0.04 0.93 1.02 1ngnA1 LEU 537 HD23 0.28 0.02 -0.02 -0.04 0.89 1.14 1ngnA1 ASN 538 H 0.03 0.55 -0.19 -0.55 8.53 8.38 1ngnA1 ASN 538 HA 0.17 0.06 0.36 -0.75 4.76 4.59 1ngnA1 ASN 538 HB2 -0.04 0.09 0.08 -0.04 2.88 2.97 1ngnA1 ASN 538 HB3 0.01 0.00 -0.07 -0.04 2.79 2.69 1ngnA1 ASN 538 HD21 0.06 0.22 -0.23 -0.04 7.03 7.05 1ngnA1 ASN 538 HD22 0.04 -0.07 -0.34 -0.04 7.74 7.33 1ngnA1 LYS 539 H -0.17 0.31 -0.30 -0.55 8.42 7.71 1ngnA1 LYS 539 HA -0.22 0.06 0.41 -0.75 4.32 3.82 1ngnA1 LYS 539 HB2 -0.47 0.08 0.19 -0.04 1.87 1.63 1ngnA1 LYS 539 HB3 -1.32 -0.02 -0.01 -0.04 1.79 0.41 1ngnA1 LYS 539 HG2 -0.48 0.00 0.02 -0.04 1.46 0.95 1ngnA1 LYS 539 HG3 -0.59 -0.05 -0.03 -0.04 1.46 0.75 1ngnA1 LYS 539 HD2 -0.41 0.01 -0.00 -0.04 1.69 1.25 1ngnA1 LYS 539 HD3 -0.18 -0.00 -0.02 -0.04 1.68 1.43 1ngnA1 LYS 539 HE2 -0.26 -0.05 -0.01 -0.04 2.99 2.63 1ngnA1 LYS 539 HE3 -0.95 0.00 -0.03 -0.04 2.99 1.97 1ngnA1 TYR 540 H 0.10 0.47 -0.13 -0.55 8.29 8.18 1ngnA1 TYR 540 HA 0.21 0.01 0.42 -0.75 4.56 4.44 1ngnA1 TYR 540 HB2 0.15 -0.07 0.11 -0.04 3.06 3.21 1ngnA1 TYR 540 HB3 0.18 0.08 0.17 -0.04 2.98 3.38 1ngnA1 TYR 540 HD2 0.08 -0.06 -0.14 -0.04 7.15 6.98 1ngnA1 TYR 540 HE2 -0.13 0.06 -0.04 -0.04 6.85 6.70 1ngnA1 HIS 541 H 0.39 0.69 -0.06 -0.55 8.41 8.88 1ngnA1 HIS 541 HA 0.13 0.03 0.42 -0.75 4.63 4.46 1ngnA1 HIS 541 HB2 0.23 0.02 0.09 -0.04 3.26 3.56 1ngnA1 HIS 541 HB3 0.21 0.01 0.11 -0.04 3.20 3.48 1ngnA1 HIS 541 HD2 0.26 -0.11 0.04 -0.04 6.97 7.11 1ngnA1 HIS 541 HE1 0.38 0.03 0.07 -0.04 7.75 8.18 1ngnA1 ASP 542 H 0.23 0.64 -0.13 -0.55 8.40 8.58 1ngnA1 ASP 542 HA 0.22 0.04 0.44 -0.75 4.63 4.58 1ngnA1 ASP 542 HB2 0.13 0.11 0.18 -0.04 2.71 3.09 1ngnA1 ASP 542 HB3 0.14 -0.05 -0.01 -0.04 2.70 2.73 1ngnA1 TRP 543 H 0.31 0.45 -0.24 -0.55 7.97 7.94 1ngnA1 TRP 543 HA 0.06 0.01 0.46 -0.75 4.62 4.39 1ngnA1 TRP 543 HB2 0.29 -0.01 0.12 -0.04 3.23 3.60 1ngnA1 TRP 543 HB3 0.03 0.15 0.19 -0.04 3.23 3.55 1ngnA1 TRP 543 HD1 0.06 -0.01 0.03 -0.04 7.22 7.26 1ngnA1 TRP 543 HE1 -0.07 0.01 0.01 -0.04 10.20 10.11 1ngnA1 TRP 543 HE3 -0.64 0.19 -0.14 -0.04 7.59 6.95 1ngnA1 TRP 543 HZ2 -0.09 0.04 -0.00 -0.04 7.44 7.35 1ngnA1 TRP 543 HZ3 -0.46 0.06 -0.22 -0.04 7.13 6.47 1ngnA1 TRP 543 HH2 -0.12 0.04 -0.30 -0.04 7.19 6.77 1ngnA1 LEU 544 H -0.02 0.44 -0.23 -0.55 8.37 8.02 1ngnA1 LEU 544 HA -0.84 0.03 0.41 -0.75 4.35 3.20 1ngnA1 LEU 544 HB2 -0.50 0.07 0.10 -0.04 1.64 1.26 1ngnA1 LEU 544 HB3 -0.66 0.13 0.13 -0.04 1.64 1.21 1ngnA1 LEU 544 HG -2.68 -0.02 -0.11 -0.04 1.64 -1.21 1ngnA1 LEU 544 HD13 -0.64 -0.01 0.04 -0.04 0.93 0.28 1ngnA1 LEU 544 HD23 -0.76 -0.01 -0.00 -0.04 0.89 0.08 1ngnA1 TRP 545 H 0.00 0.48 -0.17 -0.55 7.97 7.73 1ngnA1 TRP 545 HA 0.02 0.03 0.44 -0.75 4.62 4.35 1ngnA1 TRP 545 HB2 -0.08 0.11 0.23 -0.04 3.23 3.45 1ngnA1 TRP 545 HB3 -0.02 -0.03 -0.02 -0.04 3.23 3.12 1ngnA1 TRP 545 HD1 -0.45 0.01 -0.05 -0.04 7.22 6.68 1ngnA1 TRP 545 HE1 -0.04 0.11 0.01 -0.04 10.20 10.23 1ngnA1 TRP 545 HE3 -0.24 -0.01 0.08 -0.04 7.59 7.38 1ngnA1 TRP 545 HZ2 -0.28 0.14 0.08 -0.04 7.44 7.33 1ngnA1 TRP 545 HZ3 -0.29 -0.00 0.01 -0.04 7.13 6.80 1ngnA1 TRP 545 HH2 -0.30 -0.02 0.01 -0.04 7.19 6.84 1ngnA1 GLU 546 H 0.07 0.53 -0.11 -0.55 8.60 8.55 1ngnA1 GLU 546 HA 0.10 0.01 0.42 -0.75 4.29 4.06 1ngnA1 GLU 546 HB2 0.06 0.09 0.14 -0.04 2.09 2.34 1ngnA1 GLU 546 HB3 -0.12 0.06 0.14 -0.04 1.99 2.03 1ngnA1 GLU 546 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1ngnA1 GLU 546 HG3 0.04 -0.04 0.04 -0.04 2.34 2.35 1ngnA1 ASN 547 H -0.39 0.47 -0.28 -0.55 8.53 7.79 1ngnA1 ASN 547 HA -0.17 0.16 1.01 -0.75 4.76 5.00 1ngnA1 ASN 547 HB2 -0.95 0.08 0.04 -0.04 2.88 2.02 1ngnA1 ASN 547 HB3 -0.36 -0.07 0.14 -0.04 2.79 2.46 1ngnA1 ASN 547 HD21 -0.37 -0.10 0.00 -0.04 7.03 6.52 1ngnA1 ASN 547 HD22 -1.50 0.51 0.14 -0.04 7.74 6.84 1ngnA1 HIS 548 H 0.13 0.37 -0.19 -0.55 8.41 8.17 1ngnA1 HIS 548 HA -0.24 -0.06 0.46 -0.75 4.63 4.04 1ngnA1 HIS 548 HB2 0.05 -0.11 0.03 -0.04 3.26 3.19 1ngnA1 HIS 548 HB3 -0.19 0.35 0.18 -0.04 3.20 3.49 1ngnA1 HIS 548 HD2 0.18 0.32 0.08 -0.04 6.97 7.51 1ngnA1 HIS 548 HE1 0.22 -0.07 -0.03 -0.04 7.75 7.81 1ngnA1 GLU 549 H -0.36 0.14 -0.29 -0.55 8.60 7.55 1ngnA1 GLU 549 HA -0.33 0.13 0.39 -0.75 4.29 3.72 1ngnA1 GLU 549 HB2 -0.18 -0.00 0.09 -0.04 2.09 1.95 1ngnA1 GLU 549 HB3 -0.13 0.01 -0.08 -0.04 1.99 1.76 1ngnA1 GLU 549 HG2 -0.12 -0.01 0.01 -0.04 2.34 2.17 1ngnA1 GLU 549 HG3 -0.39 0.04 0.01 -0.04 2.34 1.95 1ngnA1 LYS 550 H -0.14 0.05 -0.18 -0.55 8.42 7.60 1ngnA1 LYS 550 HA -0.07 0.06 0.39 -0.75 4.32 3.95 1ngnA1 LEU 551 H -0.14 0.28 -0.34 -0.55 8.37 7.63 1ngnA1 LEU 551 HA -0.06 0.04 0.56 -0.75 4.35 4.13 1ngnA1 LEU 551 HB2 -0.11 -0.09 0.26 -0.04 1.64 1.65 1ngnA1 LEU 551 HB3 -0.09 -0.03 0.09 -0.04 1.64 1.57 1ngnA1 LEU 551 HG -0.29 0.39 0.05 -0.04 1.64 1.74 1ngnA1 LEU 551 HD13 -0.52 -0.03 -0.07 -0.04 0.93 0.28 1ngnA1 LEU 551 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1ngnA1 SER 552 H -0.02 -0.07 0.22 -0.55 8.46 8.04 1ngnA1 SER 552 HA 0.00 0.09 0.29 -0.75 4.49 4.11 1ngnA1 SER 552 HB2 0.01 -0.05 0.24 -0.04 3.95 4.12 1ngnA1 SER 552 HB3 0.00 0.26 -0.21 -0.04 3.93 3.94 1ngnA1 LEU 553 H 0.06 -0.14 0.26 -0.55 8.37 8.00 1ngnA1 LEU 553 HA 0.20 0.17 0.63 -0.75 4.35 4.60 1ngnA1 LEU 553 HB2 0.20 0.04 0.14 -0.04 1.64 1.98 1ngnA1 LEU 553 HB3 0.50 -0.17 0.17 -0.04 1.64 2.10 1ngnA1 LEU 553 HG 0.09 -0.11 0.02 -0.04 1.64 1.59 1ngnA1 LEU 553 HD13 0.07 0.02 0.05 -0.04 0.93 1.04 1ngnA1 LEU 553 HD23 0.36 0.04 -0.10 -0.04 0.89 1.15 1ngnA1 SER 554 H 0.31 0.04 0.07 -0.55 8.46 8.34 1ngnA1 SER 554 HA 0.05 0.09 0.18 -0.75 4.49 4.06 1ngnA1 SER 554 HB2 -0.19 0.01 0.00 -0.04 3.95 3.73 1ngnA1 SER 554 HB3 -0.28 0.03 0.05 -0.04 3.93 3.69