============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 28 1.040 8.748 28.347 -2.881 -99.200 -91.000 TRP6 28 1.020 8.039 27.520 -0.767 -99.200 -91.000 HIS 45 0.900 1.153 33.678 -6.290 -99.200 -91.000 PHE 52 1.000 -7.911 36.730 -3.976 -99.200 -91.000 PHE 79 1.000 -2.291 31.812 -14.012 -99.200 -91.000 HIS 90 0.900 12.208 49.690 -20.706 -99.200 -91.000 TYR 107 0.840 2.782 41.662 -12.646 -99.200 -91.000 TYR 112 0.840 -1.398 35.602 -9.611 -99.200 -91.000 HIS 115 0.900 -8.551 37.596 -12.011 -99.200 -91.000 PHE 117 1.000 -1.253 43.865 -14.764 -99.200 -91.000 TRP 126 1.040 -23.179 23.690 -23.214 -99.200 -91.000 TRP6 126 1.020 -25.001 23.520 -21.717 -99.200 -91.000 PHE 141 1.000 -10.458 32.862 -11.473 -99.200 -91.000 PHE 147 1.000 -16.408 30.255 -13.115 -99.200 -91.000 HIS 159 0.900 -25.144 22.216 -10.461 -99.200 -91.000 PHE 175 1.000 -9.264 27.642 -12.947 -99.200 -91.000 HIS 182 0.900 -21.029 32.122 -7.130 -99.200 -91.000 HIS 195 0.900 -28.023 17.065 -4.019 -99.200 -91.000 TYR 196 0.840 -26.610 18.145 -12.274 -99.200 -91.000 TYR 200 0.840 -25.896 13.510 -14.839 -99.200 -91.000 HIS 234 0.900 -29.269 -0.155 -7.420 -99.200 -91.000 HIS 235 0.900 -24.858 5.987 -9.987 -99.200 -91.000 PHE 250 1.000 -23.616 14.157 11.795 -99.200 -91.000 PHE 252 1.000 -16.194 19.972 16.414 -99.200 -91.000 HIS 255 0.900 -18.986 16.595 24.726 -99.200 -91.000 TYR 258 0.840 -29.560 22.354 27.322 -99.200 -91.000 TRP 260 1.040 -26.817 26.300 23.912 -99.200 -91.000 TRP6 260 1.020 -26.156 24.017 23.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0oH1 LEU 424 HA -0.01 0.03 0.23 -0.75 4.35 3.85 2b0oH1 LEU 424 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 2b0oH1 LEU 424 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 2b0oH1 LEU 424 HG -0.01 -0.00 -0.54 -0.04 1.64 1.05 2b0oH1 LEU 424 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2b0oH1 LEU 424 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2b0oH1 THR 425 H -0.01 0.21 0.14 -0.55 8.28 8.07 2b0oH1 THR 425 HA -0.01 0.10 0.65 -0.75 4.39 4.37 2b0oH1 THR 425 HB -0.02 0.00 0.16 -0.04 4.32 4.42 2b0oH1 THR 425 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 2b0oH1 LYS 426 H -0.02 0.17 0.02 -0.55 8.42 8.04 2b0oH1 LYS 426 HA -0.02 0.13 0.46 -0.75 4.32 4.13 2b0oH1 LYS 426 HB2 -0.02 0.02 0.04 -0.04 1.87 1.87 2b0oH1 LYS 426 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 2b0oH1 LYS 426 HG2 -0.02 0.05 0.03 -0.04 1.46 1.47 2b0oH1 LYS 426 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.44 2b0oH1 LYS 426 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2b0oH1 LYS 426 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2b0oH1 LYS 426 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 2b0oH1 LYS 426 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2b0oH1 LEU 427 H -0.01 0.12 -0.38 -0.55 8.37 7.56 2b0oH1 LEU 427 HA -0.01 0.06 0.41 -0.75 4.35 4.06 2b0oH1 LEU 427 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 2b0oH1 LEU 427 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.58 2b0oH1 LEU 427 HG -0.01 -0.02 0.01 -0.04 1.64 1.59 2b0oH1 LEU 427 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2b0oH1 LEU 427 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 2b0oH1 LEU 428 H -0.01 0.46 -0.23 -0.55 8.37 8.04 2b0oH1 LEU 428 HA -0.01 0.03 0.40 -0.75 4.35 4.02 2b0oH1 LEU 428 HB2 -0.01 0.07 0.18 -0.04 1.64 1.84 2b0oH1 LEU 428 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 2b0oH1 LEU 428 HG -0.01 0.43 0.16 -0.04 1.64 2.19 2b0oH1 LEU 428 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2b0oH1 LEU 428 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2b0oH1 ILE 429 H -0.02 0.68 -0.08 -0.55 8.25 8.28 2b0oH1 ILE 429 HA -0.03 -0.02 0.41 -0.75 4.18 3.79 2b0oH1 ILE 429 HB -0.03 0.03 0.12 -0.04 1.89 1.97 2b0oH1 ILE 429 HG12 -0.04 -0.06 0.00 -0.04 1.49 1.35 2b0oH1 ILE 429 HG13 -0.03 0.01 0.05 -0.04 1.21 1.19 2b0oH1 ILE 429 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 2b0oH1 ILE 429 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.73 2b0oH1 ALA 430 H -0.02 0.56 -0.23 -0.55 8.40 8.17 2b0oH1 ALA 430 HA -0.02 0.01 0.49 -0.75 4.34 4.06 2b0oH1 ALA 430 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2b0oH1 GLU 431 H -0.01 0.50 -0.17 -0.55 8.60 8.37 2b0oH1 GLU 431 HA -0.00 0.01 0.41 -0.75 4.29 3.95 2b0oH1 GLU 431 HB2 -0.01 0.06 0.13 -0.04 2.09 2.24 2b0oH1 GLU 431 HB3 -0.00 0.06 0.13 -0.04 1.99 2.13 2b0oH1 GLU 431 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 2b0oH1 GLU 431 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2b0oH1 VAL 432 H -0.01 0.71 0.02 -0.55 8.24 8.40 2b0oH1 VAL 432 HA -0.00 0.05 0.34 -0.75 4.13 3.76 2b0oH1 VAL 432 HB -0.02 0.07 0.11 -0.04 2.12 2.24 2b0oH1 VAL 432 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 2b0oH1 VAL 432 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2b0oH1 LYS 433 H -0.01 0.49 -0.29 -0.55 8.42 8.05 2b0oH1 LYS 433 HA -0.01 0.01 0.17 -0.75 4.32 3.74 2b0oH1 LYS 433 HB2 -0.02 0.09 0.09 -0.04 1.87 2.00 2b0oH1 LYS 433 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 2b0oH1 LYS 433 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.33 2b0oH1 LYS 433 HG3 -0.03 0.35 0.11 -0.04 1.46 1.84 2b0oH1 LYS 433 HD2 -0.05 -0.06 -0.07 -0.04 1.69 1.47 2b0oH1 LYS 433 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 2b0oH1 LYS 433 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.98 2b0oH1 LYS 433 HE3 -0.06 -0.07 -0.01 -0.04 2.99 2.82 2b0oH1 SER 434 H -0.00 0.34 -0.54 -0.55 8.46 7.71 2b0oH1 SER 434 HA 0.00 0.06 0.85 -0.75 4.49 4.65 2b0oH1 SER 434 HB2 0.00 -0.11 0.10 -0.04 3.95 3.90 2b0oH1 SER 434 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.86 2b0oH1 ARG 435 H 0.00 0.50 -0.03 -0.55 8.46 8.38 2b0oH1 ARG 435 HA 0.01 0.02 0.43 -0.75 4.34 4.05 2b0oH1 ARG 435 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 2b0oH1 ARG 435 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 2b0oH1 ARG 435 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 2b0oH1 ARG 435 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2b0oH1 ARG 435 HD2 0.02 0.10 -0.13 -0.04 3.22 3.16 2b0oH1 ARG 435 HD3 0.02 -0.07 0.11 -0.04 3.22 3.23 2b0oH1 PRO 436 HA 0.02 0.03 0.53 -0.51 4.44 4.50 2b0oH1 PRO 436 HB2 0.03 -0.10 0.16 -0.04 2.28 2.32 2b0oH1 PRO 436 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2b0oH1 PRO 436 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 2b0oH1 PRO 436 HG3 0.01 0.06 0.15 -0.04 2.03 2.21 2b0oH1 PRO 436 HD2 0.02 0.18 0.27 -0.04 3.68 4.11 2b0oH1 PRO 436 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2b0oH1 GLY 437 H 0.02 0.19 0.25 -0.55 8.43 8.35 2b0oH1 GLY 437 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 2b0oH1 GLY 437 HA3 0.04 0.02 0.46 -0.51 4.01 4.02 2b0oH1 ASN 438 H 0.02 0.60 -0.17 -0.55 8.53 8.43 2b0oH1 ASN 438 HA 0.02 0.05 0.33 -0.75 4.76 4.40 2b0oH1 ASN 438 HB2 0.01 0.38 -0.06 -0.04 2.88 3.17 2b0oH1 ASN 438 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 2b0oH1 ASN 438 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2b0oH1 ASN 438 HD22 0.00 0.50 -0.02 -0.04 7.74 8.18 2b0oH1 SER 439 H 0.02 -0.00 -0.29 -0.55 8.46 7.64 2b0oH1 SER 439 HA 0.01 0.18 0.76 -0.75 4.49 4.69 2b0oH1 SER 439 HB2 0.01 -0.06 0.18 -0.04 3.95 4.04 2b0oH1 SER 439 HB3 0.01 0.11 0.09 -0.04 3.93 4.10 2b0oH1 GLN 440 H 0.02 0.41 -0.22 -0.55 8.47 8.13 2b0oH1 GLN 440 HA 0.03 0.21 0.71 -0.75 4.36 4.54 2b0oH1 GLN 440 HB2 0.03 0.03 0.00 -0.04 2.15 2.16 2b0oH1 GLN 440 HB3 0.03 -0.02 -0.10 -0.04 2.02 1.89 2b0oH1 GLN 440 HG2 0.02 0.08 -0.05 -0.04 2.40 2.41 2b0oH1 GLN 440 HG3 0.02 -0.12 -0.28 -0.04 2.39 1.97 2b0oH1 GLN 440 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 2b0oH1 GLN 440 HE22 0.01 0.23 0.08 -0.04 7.69 7.97 2b0oH1 CYS 441 H 0.04 0.54 -0.16 -0.55 8.50 8.37 2b0oH1 CYS 441 HA 0.05 0.18 0.31 -0.75 4.58 4.36 2b0oH1 CYS 441 HB2 0.05 0.06 0.04 -0.04 2.97 3.09 2b0oH1 CYS 441 HB3 0.05 -0.21 0.12 -0.04 2.97 2.89 2b0oH1 CYS 442 H 0.06 0.76 0.43 -0.55 8.50 9.20 2b0oH1 CYS 442 HA 0.10 0.13 0.34 -0.75 4.58 4.39 2b0oH1 CYS 442 HB2 0.04 0.01 0.12 -0.04 2.97 3.10 2b0oH1 CYS 442 HB3 0.13 -0.11 -0.06 -0.04 2.97 2.90 2b0oH1 ASP 443 H 0.15 -0.16 -0.27 -0.55 8.40 7.56 2b0oH1 ASP 443 HA 0.30 0.36 0.84 -0.75 4.63 5.38 2b0oH1 ASP 443 HB2 0.24 -0.17 -0.06 -0.04 2.71 2.68 2b0oH1 ASP 443 HB3 0.41 0.09 -0.02 -0.04 2.70 3.14 2b0oH1 CYS 444 H 0.08 -0.17 -0.07 -0.55 8.50 7.78 2b0oH1 CYS 444 HA -0.04 0.59 0.72 -0.75 4.58 5.09 2b0oH1 CYS 444 HB2 -0.01 0.10 -0.49 -0.04 2.97 2.53 2b0oH1 CYS 444 HB3 0.03 -0.01 -0.28 -0.04 2.97 2.67 2b0oH1 GLY 445 H 0.04 0.37 0.00 -0.55 8.43 8.30 2b0oH1 GLY 445 HA2 0.03 0.16 0.22 -0.51 4.01 3.91 2b0oH1 GLY 445 HA3 0.01 0.13 0.37 -0.51 4.01 4.00 2b0oH1 ALA 446 H 0.03 -0.06 -0.37 -0.55 8.40 7.45 2b0oH1 ALA 446 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2b0oH1 ALA 446 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 2b0oH1 ALA 447 H 0.02 0.04 0.20 -0.55 8.40 8.11 2b0oH1 ALA 447 HA 0.02 0.22 0.47 -0.75 4.34 4.29 2b0oH1 ALA 447 HB3 0.01 -0.00 0.14 -0.04 1.41 1.52 2b0oH1 ASP 448 H 0.02 0.68 0.28 -0.55 8.40 8.83 2b0oH1 ASP 448 HA 0.01 0.13 0.36 -0.75 4.63 4.38 2b0oH1 ASP 448 HB2 0.02 0.02 -0.02 -0.04 2.71 2.68 2b0oH1 ASP 448 HB3 0.00 0.00 0.07 -0.04 2.70 2.74 2b0oH1 PRO 449 HA 0.08 -0.09 0.22 -0.51 4.44 4.14 2b0oH1 PRO 449 HB2 0.05 -0.08 -0.61 -0.04 2.28 1.60 2b0oH1 PRO 449 HB3 0.06 -0.23 -0.43 -0.04 2.02 1.38 2b0oH1 PRO 449 HG2 0.02 0.18 -0.11 -0.04 2.03 2.08 2b0oH1 PRO 449 HG3 0.03 0.19 -0.64 -0.04 2.03 1.57 2b0oH1 PRO 449 HD2 0.02 0.14 -0.19 -0.04 3.68 3.61 2b0oH1 PRO 449 HD3 0.03 0.12 -0.44 -0.04 3.65 3.32 2b0oH1 THR 450 H 0.12 0.07 0.25 -0.55 8.28 8.17 2b0oH1 THR 450 HA -0.08 0.31 0.89 -0.75 4.39 4.76 2b0oH1 THR 450 HB -0.24 -0.14 0.17 -0.04 4.32 4.06 2b0oH1 THR 450 HG23 -0.06 0.10 -0.20 -0.04 1.22 1.02 2b0oH1 TRP 451 H 0.22 0.48 0.23 -0.55 7.97 8.35 2b0oH1 TRP 451 HA -0.04 0.15 1.06 -0.75 4.62 5.03 2b0oH1 TRP 451 HB2 -0.07 0.01 0.05 -0.04 3.23 3.17 2b0oH1 TRP 451 HB3 -0.07 0.04 -0.10 -0.04 3.23 3.06 2b0oH1 TRP 451 HD1 -0.03 -0.04 -0.14 -0.04 7.22 6.97 2b0oH1 TRP 451 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2b0oH1 TRP 451 HE3 -0.03 0.04 -0.43 -0.04 7.59 7.13 2b0oH1 TRP 451 HZ2 -0.01 0.03 -0.04 -0.04 7.44 7.38 2b0oH1 TRP 451 HZ3 -0.02 0.06 -0.14 -0.04 7.13 7.00 2b0oH1 TRP 451 HH2 -0.01 0.05 -0.05 -0.04 7.19 7.15 2b0oH1 LEU 452 H 0.04 0.80 0.38 -0.55 8.37 9.05 2b0oH1 LEU 452 HA 0.00 0.26 0.84 -0.75 4.35 4.70 2b0oH1 LEU 452 HB2 -0.02 0.01 -0.06 -0.04 1.64 1.52 2b0oH1 LEU 452 HB3 -0.01 0.02 0.11 -0.04 1.64 1.73 2b0oH1 LEU 452 HG 0.00 -0.08 -0.54 -0.04 1.64 0.99 2b0oH1 LEU 452 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.74 2b0oH1 LEU 452 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 2b0oH1 SER 453 H -0.05 0.74 0.27 -0.55 8.46 8.88 2b0oH1 SER 453 HA 0.00 0.20 0.69 -0.75 4.49 4.62 2b0oH1 SER 453 HB2 -0.13 0.03 0.01 -0.04 3.95 3.82 2b0oH1 SER 453 HB3 -0.07 -0.07 0.19 -0.04 3.93 3.94 2b0oH1 THR 454 H 0.02 0.74 0.24 -0.55 8.28 8.73 2b0oH1 THR 454 HA 0.01 0.05 0.29 -0.75 4.39 3.99 2b0oH1 THR 454 HB 0.00 0.05 0.12 -0.04 4.32 4.46 2b0oH1 THR 454 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 2b0oH1 ASN 455 H 0.01 0.01 -0.15 -0.55 8.53 7.85 2b0oH1 ASN 455 HA -0.02 0.13 0.46 -0.75 4.76 4.58 2b0oH1 ASN 455 HB2 -0.12 0.15 -0.03 -0.04 2.88 2.84 2b0oH1 ASN 455 HB3 -0.05 -0.01 -0.01 -0.04 2.79 2.68 2b0oH1 ASN 455 HD21 0.05 0.52 -0.20 -0.04 7.03 7.36 2b0oH1 ASN 455 HD22 -0.08 0.10 -0.22 -0.04 7.74 7.50 2b0oH1 LEU 456 H 0.04 -0.00 -0.45 -0.55 8.37 7.41 2b0oH1 LEU 456 HA 0.27 0.30 0.88 -0.75 4.35 5.04 2b0oH1 LEU 456 HB2 -0.00 -0.15 0.00 -0.04 1.64 1.45 2b0oH1 LEU 456 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 2b0oH1 LEU 456 HG 0.12 -0.09 -0.20 -0.04 1.64 1.44 2b0oH1 LEU 456 HD13 0.32 0.01 -0.05 -0.04 0.93 1.17 2b0oH1 LEU 456 HD23 0.35 0.08 -0.05 -0.04 0.89 1.23 2b0oH1 GLY 457 H 0.02 0.61 0.12 -0.55 8.43 8.63 2b0oH1 GLY 457 HA2 0.02 -0.05 0.17 -0.51 4.01 3.63 2b0oH1 GLY 457 HA3 0.05 0.13 0.23 -0.51 4.01 3.90 2b0oH1 VAL 458 H -0.07 0.19 0.11 -0.55 8.24 7.92 2b0oH1 VAL 458 HA -0.07 0.11 0.69 -0.75 4.13 4.10 2b0oH1 VAL 458 HB -0.37 -0.00 -0.26 -0.04 2.12 1.44 2b0oH1 VAL 458 HG13 -0.17 -0.02 -0.21 -0.04 0.97 0.53 2b0oH1 VAL 458 HG23 -0.57 0.04 -0.21 -0.04 0.95 0.18 2b0oH1 LEU 459 H -0.02 0.21 0.13 -0.55 8.37 8.14 2b0oH1 LEU 459 HA -0.01 0.37 1.03 -0.75 4.35 4.99 2b0oH1 LEU 459 HB2 0.01 0.06 0.03 -0.04 1.64 1.70 2b0oH1 LEU 459 HB3 0.01 -0.01 -0.25 -0.04 1.64 1.35 2b0oH1 LEU 459 HG -0.00 -0.04 -0.15 -0.04 1.64 1.41 2b0oH1 LEU 459 HD13 -0.01 0.09 -0.11 -0.04 0.93 0.85 2b0oH1 LEU 459 HD23 -0.02 -0.03 -0.37 -0.04 0.89 0.43 2b0oH1 THR 460 H 0.04 0.70 0.30 -0.55 8.28 8.78 2b0oH1 THR 460 HA 0.04 0.04 0.98 -0.75 4.39 4.69 2b0oH1 THR 460 HB -0.02 -0.14 0.07 -0.04 4.32 4.19 2b0oH1 THR 460 HG23 -0.30 0.05 -0.27 -0.04 1.22 0.66 2b0oH1 CYS 461 H 0.06 0.05 0.14 -0.55 8.50 8.20 2b0oH1 CYS 461 HA 0.18 0.20 0.67 -0.75 4.58 4.87 2b0oH1 CYS 461 HB2 0.07 0.05 0.14 -0.04 2.97 3.19 2b0oH1 CYS 461 HB3 0.06 0.12 0.06 -0.04 2.97 3.17 2b0oH1 ILE 462 H 0.09 0.25 0.15 -0.55 8.25 8.19 2b0oH1 ILE 462 HA -0.49 0.10 0.17 -0.75 4.18 3.21 2b0oH1 ILE 462 HB 0.17 0.04 0.11 -0.04 1.89 2.17 2b0oH1 ILE 462 HG12 -0.29 -0.01 -0.01 -0.04 1.49 1.14 2b0oH1 ILE 462 HG13 -0.23 -0.00 0.00 -0.04 1.21 0.94 2b0oH1 ILE 462 HG23 0.00 0.02 -0.03 -0.04 0.93 0.89 2b0oH1 ILE 462 HD13 0.05 0.03 -0.02 -0.04 0.88 0.89 2b0oH1 GLN 463 H -0.03 0.10 -0.07 -0.55 8.47 7.92 2b0oH1 GLN 463 HA -0.07 0.14 0.38 -0.75 4.36 4.05 2b0oH1 GLN 463 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.13 2b0oH1 GLN 463 HB3 -0.01 0.07 0.01 -0.04 2.02 2.04 2b0oH1 GLN 463 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 2b0oH1 GLN 463 HG3 -0.01 -0.09 0.07 -0.04 2.39 2.32 2b0oH1 GLN 463 HE21 0.00 0.14 0.13 -0.04 6.97 7.20 2b0oH1 GLN 463 HE22 0.01 -0.11 0.09 -0.04 7.69 7.64 2b0oH1 CYS 464 H -0.02 0.00 -0.33 -0.55 8.50 7.60 2b0oH1 CYS 464 HA 0.06 0.15 0.37 -0.75 4.58 4.41 2b0oH1 CYS 464 HB2 0.03 -0.11 0.07 -0.04 2.97 2.91 2b0oH1 CYS 464 HB3 0.12 0.07 -0.04 -0.04 2.97 3.08 2b0oH1 SER 465 H -0.17 0.48 -0.16 -0.55 8.46 8.07 2b0oH1 SER 465 HA -0.20 0.03 0.27 -0.75 4.49 3.84 2b0oH1 SER 465 HB2 -0.46 -0.02 -0.09 -0.04 3.95 3.34 2b0oH1 SER 465 HB3 -0.33 0.01 -0.07 -0.04 3.93 3.50 2b0oH1 GLY 466 H -0.22 0.39 -0.38 -0.55 8.43 7.67 2b0oH1 GLY 466 HA2 -0.18 0.03 0.39 -0.51 4.01 3.73 2b0oH1 GLY 466 HA3 -0.14 0.08 0.25 -0.51 4.01 3.70 2b0oH1 VAL 467 H -0.03 0.28 -0.26 -0.55 8.24 7.68 2b0oH1 VAL 467 HA -0.04 0.04 0.40 -0.75 4.13 3.78 2b0oH1 VAL 467 HB 0.04 0.09 0.08 -0.04 2.12 2.29 2b0oH1 VAL 467 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 2b0oH1 VAL 467 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2b0oH1 HIS 468 H 0.12 0.48 -0.15 -0.55 8.41 8.32 2b0oH1 HIS 468 HA -0.14 0.06 0.28 -0.75 4.63 4.08 2b0oH1 HIS 468 HB2 -0.12 0.02 0.08 -0.04 3.26 3.21 2b0oH1 HIS 468 HB3 -0.11 -0.04 -0.19 -0.04 3.20 2.82 2b0oH1 HIS 468 HD2 -0.09 0.15 -0.11 -0.04 6.97 6.87 2b0oH1 HIS 468 HE1 -0.64 0.05 -0.13 -0.04 7.75 6.98 2b0oH1 ARG 469 H -0.02 0.57 -0.24 -0.55 8.46 8.22 2b0oH1 ARG 469 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 2b0oH1 ARG 469 HB2 -0.09 -0.03 0.11 -0.04 1.90 1.85 2b0oH1 ARG 469 HB3 -0.07 0.13 0.14 -0.04 1.80 1.96 2b0oH1 ARG 469 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.48 2b0oH1 ARG 469 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 2b0oH1 ARG 469 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2b0oH1 ARG 469 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2b0oH1 GLU 470 H -0.04 0.36 -0.33 -0.55 8.60 8.04 2b0oH1 GLU 470 HA -0.02 0.00 0.32 -0.75 4.29 3.84 2b0oH1 GLU 470 HB2 -0.04 0.11 0.13 -0.04 2.09 2.24 2b0oH1 GLU 470 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 2b0oH1 GLU 470 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2b0oH1 GLU 470 HG3 -0.04 0.08 0.06 -0.04 2.34 2.40 2b0oH1 LEU 471 H -0.04 0.41 -0.28 -0.55 8.37 7.91 2b0oH1 LEU 471 HA -0.06 -0.01 0.64 -0.75 4.35 4.16 2b0oH1 LEU 471 HB2 -0.00 0.17 0.09 -0.04 1.64 1.86 2b0oH1 LEU 471 HB3 -0.13 -0.06 0.05 -0.04 1.64 1.46 2b0oH1 LEU 471 HG -0.19 0.14 -0.03 -0.04 1.64 1.52 2b0oH1 LEU 471 HD13 -0.35 -0.02 -0.12 -0.04 0.93 0.40 2b0oH1 LEU 471 HD23 -0.24 -0.03 -0.07 -0.04 0.89 0.51 2b0oH1 GLY 472 H 0.04 0.42 -0.20 -0.55 8.43 8.15 2b0oH1 GLY 472 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 2b0oH1 GLY 472 HA3 0.08 0.10 0.70 -0.51 4.01 4.38 2b0oH1 VAL 473 H 0.00 0.12 0.17 -0.55 8.24 7.98 2b0oH1 VAL 473 HA 0.00 0.17 0.06 -0.75 4.13 3.60 2b0oH1 VAL 473 HB -0.03 0.04 0.03 -0.04 2.12 2.12 2b0oH1 VAL 473 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 2b0oH1 VAL 473 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 2b0oH1 ARG 474 H -0.08 0.02 -0.25 -0.55 8.46 7.60 2b0oH1 ARG 474 HA -0.20 0.11 0.42 -0.75 4.34 3.91 2b0oH1 ARG 474 HB2 -0.47 -0.01 -0.01 -0.04 1.90 1.37 2b0oH1 ARG 474 HB3 -0.66 0.08 -0.05 -0.04 1.80 1.13 2b0oH1 ARG 474 HG2 -0.22 0.01 0.02 -0.04 1.67 1.44 2b0oH1 ARG 474 HG3 -0.18 0.04 0.03 -0.04 1.67 1.52 2b0oH1 ARG 474 HD2 -0.09 -0.18 0.05 -0.04 3.22 2.96 2b0oH1 ARG 474 HD3 -0.07 0.04 0.03 -0.04 3.22 3.18 2b0oH1 PHE 475 H 0.00 0.25 -0.35 -0.55 8.34 7.69 2b0oH1 PHE 475 HA 0.07 0.20 0.65 -0.75 4.62 4.79 2b0oH1 PHE 475 HB2 -0.04 0.05 -0.02 -0.04 3.15 3.10 2b0oH1 PHE 475 HB3 -0.01 -0.06 -0.07 -0.04 3.06 2.87 2b0oH1 PHE 475 HD2 0.03 0.16 -0.07 -0.04 7.28 7.36 2b0oH1 PHE 475 HE2 -0.05 0.05 0.04 -0.04 7.38 7.37 2b0oH1 PHE 475 HZ -0.05 -0.03 0.01 -0.04 7.32 7.21 2b0oH1 SER 476 H 0.10 0.52 0.01 -0.55 8.46 8.55 2b0oH1 SER 476 HA 0.07 0.01 0.66 -0.75 4.49 4.47 2b0oH1 SER 476 HB2 0.04 0.13 -0.46 -0.04 3.95 3.62 2b0oH1 SER 476 HB3 0.08 0.10 -0.15 -0.04 3.93 3.91 2b0oH1 ARG 477 H 0.03 0.02 0.06 -0.55 8.46 8.02 2b0oH1 ARG 477 HA 0.03 0.20 0.86 -0.75 4.34 4.67 2b0oH1 ARG 477 HB2 0.01 -0.16 0.18 -0.04 1.90 1.89 2b0oH1 ARG 477 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 2b0oH1 ARG 477 HG2 -0.00 0.12 -0.38 -0.04 1.67 1.37 2b0oH1 ARG 477 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 2b0oH1 ARG 477 HD2 -0.04 0.19 -0.04 -0.04 3.22 3.30 2b0oH1 ARG 477 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.06 2b0oH1 MET 478 H 0.04 0.22 0.05 -0.55 8.47 8.24 2b0oH1 MET 478 HA 0.08 0.25 0.54 -0.75 4.52 4.64 2b0oH1 MET 478 HB2 0.03 0.02 0.04 -0.04 2.15 2.20 2b0oH1 MET 478 HB3 0.15 -0.06 -0.13 -0.04 2.03 1.95 2b0oH1 MET 478 HG2 0.02 0.06 -0.23 -0.04 2.63 2.44 2b0oH1 MET 478 HG3 -0.07 0.09 -0.04 -0.04 2.56 2.50 2b0oH1 MET 478 HE3 -0.01 0.01 -0.40 -0.04 2.10 1.66 2b0oH1 GLN 479 H 0.15 0.75 0.39 -0.55 8.47 9.20 2b0oH1 GLN 479 HA 0.20 0.10 0.61 -0.75 4.36 4.52 2b0oH1 GLN 479 HB2 0.03 0.03 0.04 -0.04 2.15 2.20 2b0oH1 GLN 479 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 2b0oH1 GLN 479 HG2 0.07 0.14 0.03 -0.04 2.40 2.61 2b0oH1 GLN 479 HG3 0.05 0.01 -0.34 -0.04 2.39 2.07 2b0oH1 GLN 479 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 2b0oH1 GLN 479 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 2b0oH1 SER 480 H -0.14 0.17 0.12 -0.55 8.46 8.07 2b0oH1 SER 480 HA -0.99 0.16 0.73 -0.75 4.49 3.64 2b0oH1 SER 480 HB2 -1.82 0.10 0.10 -0.04 3.95 2.29 2b0oH1 SER 480 HB3 -0.48 -0.06 0.23 -0.04 3.93 3.58 2b0oH1 LEU 481 H -0.35 0.72 0.47 -0.55 8.37 8.66 2b0oH1 LEU 481 HA -0.13 0.05 0.44 -0.75 4.35 3.95 2b0oH1 LEU 481 HB2 -0.18 0.30 0.25 -0.04 1.64 1.97 2b0oH1 LEU 481 HB3 -0.15 -0.00 0.05 -0.04 1.64 1.49 2b0oH1 LEU 481 HG -0.08 0.01 0.02 -0.04 1.64 1.55 2b0oH1 LEU 481 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 2b0oH1 LEU 481 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 2b0oH1 THR 482 H -0.35 -0.08 -0.27 -0.55 8.28 7.03 2b0oH1 THR 482 HA -0.13 0.29 0.83 -0.75 4.39 4.63 2b0oH1 THR 482 HB -0.11 0.04 0.03 -0.04 4.32 4.23 2b0oH1 THR 482 HG23 -0.14 0.01 -0.09 -0.04 1.22 0.97 2b0oH1 LEU 483 H -0.31 -0.12 -0.02 -0.55 8.37 7.38 2b0oH1 LEU 483 HA -0.09 0.25 0.90 -0.75 4.35 4.66 2b0oH1 LEU 483 HB2 -0.20 -0.08 0.07 -0.04 1.64 1.39 2b0oH1 LEU 483 HB3 -0.06 0.03 0.05 -0.04 1.64 1.62 2b0oH1 LEU 483 HG -0.19 -0.11 -0.11 -0.04 1.64 1.19 2b0oH1 LEU 483 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2b0oH1 LEU 483 HD23 -0.05 0.04 -0.06 -0.04 0.89 0.78 2b0oH1 ASP 484 H -0.17 0.31 0.07 -0.55 8.40 8.06 2b0oH1 ASP 484 HA -0.04 0.13 0.63 -0.75 4.63 4.60 2b0oH1 ASP 484 HB2 -0.07 0.07 0.00 -0.04 2.71 2.66 2b0oH1 ASP 484 HB3 -0.02 0.09 -0.02 -0.04 2.70 2.71 2b0oH1 LEU 485 H -0.02 0.13 0.12 -0.55 8.37 8.05 2b0oH1 LEU 485 HA -0.03 0.12 0.57 -0.75 4.35 4.26 2b0oH1 LEU 485 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 2b0oH1 LEU 485 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.67 2b0oH1 LEU 485 HG -0.01 0.02 -0.04 -0.04 1.64 1.56 2b0oH1 LEU 485 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.87 2b0oH1 LEU 485 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2b0oH1 LEU 486 H -0.03 0.29 0.15 -0.55 8.37 8.23 2b0oH1 LEU 486 HA -0.02 0.12 0.85 -0.75 4.35 4.55 2b0oH1 LEU 486 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.56 2b0oH1 LEU 486 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.48 2b0oH1 LEU 486 HG -0.05 0.05 -0.40 -0.04 1.64 1.20 2b0oH1 LEU 486 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.66 2b0oH1 LEU 486 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2b0oH1 GLY 487 H -0.01 0.08 0.12 -0.55 8.43 8.08 2b0oH1 GLY 487 HA2 -0.01 0.29 0.92 -0.51 4.01 4.71 2b0oH1 GLY 487 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 2b0oH1 PRO 488 HA -0.01 0.11 0.38 -0.51 4.44 4.41 2b0oH1 PRO 488 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.17 2b0oH1 PRO 488 HB3 -0.00 0.09 0.01 -0.04 2.02 2.07 2b0oH1 PRO 488 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 2b0oH1 PRO 488 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 2b0oH1 PRO 488 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 2b0oH1 PRO 488 HD3 -0.01 0.16 0.06 -0.04 3.65 3.82 2b0oH1 SER 489 H -0.01 0.06 -0.34 -0.55 8.46 7.62 2b0oH1 SER 489 HA -0.00 0.09 0.42 -0.75 4.49 4.24 2b0oH1 SER 489 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2b0oH1 SER 489 HB3 -0.01 -0.15 0.11 -0.04 3.93 3.84 2b0oH1 GLU 490 H -0.01 0.05 -0.04 -0.55 8.60 8.06 2b0oH1 GLU 490 HA -0.00 0.08 0.20 -0.75 4.29 3.81 2b0oH1 GLU 490 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2b0oH1 GLU 490 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 2b0oH1 GLU 490 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 2b0oH1 GLU 490 HG3 -0.01 -0.09 0.05 -0.04 2.34 2.26 2b0oH1 LEU 491 H -0.00 0.30 -0.86 -0.55 8.37 7.26 2b0oH1 LEU 491 HA -0.00 0.12 0.66 -0.75 4.35 4.38 2b0oH1 LEU 491 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.57 2b0oH1 LEU 491 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 2b0oH1 LEU 491 HG -0.01 -0.02 -0.32 -0.04 1.64 1.25 2b0oH1 LEU 491 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.64 2b0oH1 LEU 491 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2b0oH1 LEU 492 H 0.01 0.43 -0.04 -0.55 8.37 8.22 2b0oH1 LEU 492 HA 0.01 0.08 0.46 -0.75 4.35 4.14 2b0oH1 LEU 492 HB2 0.01 0.19 0.18 -0.04 1.64 1.98 2b0oH1 LEU 492 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 2b0oH1 LEU 492 HG 0.02 -0.05 -0.16 -0.04 1.64 1.41 2b0oH1 LEU 492 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2b0oH1 LEU 492 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.68 2b0oH1 LEU 493 H 0.03 0.20 -0.04 -0.55 8.37 8.02 2b0oH1 LEU 493 HA 0.05 0.07 0.30 -0.75 4.35 4.01 2b0oH1 LEU 493 HB2 0.06 0.10 0.01 -0.04 1.64 1.76 2b0oH1 LEU 493 HB3 0.08 -0.01 -0.40 -0.04 1.64 1.26 2b0oH1 LEU 493 HG 0.22 0.11 -0.35 -0.04 1.64 1.59 2b0oH1 LEU 493 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.95 2b0oH1 LEU 493 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 2b0oH1 ALA 494 H 0.02 0.10 -0.43 -0.55 8.40 7.54 2b0oH1 ALA 494 HA 0.02 0.03 0.29 -0.75 4.34 3.92 2b0oH1 ALA 494 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2b0oH1 LEU 495 H 0.01 0.37 -0.19 -0.55 8.37 8.01 2b0oH1 LEU 495 HA 0.01 0.02 0.39 -0.75 4.35 4.01 2b0oH1 LEU 495 HB2 0.01 0.17 0.08 -0.04 1.64 1.87 2b0oH1 LEU 495 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 2b0oH1 LEU 495 HG 0.00 -0.03 0.09 -0.04 1.64 1.66 2b0oH1 LEU 495 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2b0oH1 LEU 495 HD23 -0.00 -0.04 0.01 -0.04 0.89 0.82 2b0oH1 ASN 496 H 0.02 0.36 -0.51 -0.55 8.53 7.86 2b0oH1 ASN 496 HA 0.01 0.15 0.95 -0.75 4.76 5.13 2b0oH1 ASN 496 HB2 0.02 0.06 0.07 -0.04 2.88 2.98 2b0oH1 ASN 496 HB3 0.01 -0.09 0.11 -0.04 2.79 2.77 2b0oH1 ASN 496 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 2b0oH1 ASN 496 HD22 0.01 0.23 -0.06 -0.04 7.74 7.88 2b0oH1 MET 497 H 0.03 0.27 -0.10 -0.55 8.47 8.13 2b0oH1 MET 497 HA 0.05 0.05 0.87 -0.75 4.52 4.74 2b0oH1 MET 497 HB2 0.08 -0.02 0.02 -0.04 2.15 2.18 2b0oH1 MET 497 HB3 0.07 -0.01 0.29 -0.04 2.03 2.34 2b0oH1 MET 497 HG2 0.26 0.23 0.05 -0.04 2.63 3.13 2b0oH1 MET 497 HG3 0.20 0.08 0.06 -0.04 2.56 2.86 2b0oH1 MET 497 HE3 -0.03 -0.00 -0.06 -0.04 2.10 1.96 2b0oH1 GLY 498 H 0.05 0.46 0.24 -0.55 8.43 8.63 2b0oH1 GLY 498 HA2 0.03 0.03 0.46 -0.51 4.01 4.02 2b0oH1 GLY 498 HA3 0.04 0.21 0.94 -0.51 4.01 4.70 2b0oH1 ASN 499 H 0.04 0.24 0.11 -0.55 8.53 8.37 2b0oH1 ASN 499 HA 0.10 0.02 0.38 -0.75 4.76 4.50 2b0oH1 ASN 499 HB2 0.05 0.02 -0.03 -0.04 2.88 2.88 2b0oH1 ASN 499 HB3 0.08 0.05 0.04 -0.04 2.79 2.92 2b0oH1 ASN 499 HD21 0.03 -0.02 0.20 -0.04 7.03 7.20 2b0oH1 ASN 499 HD22 0.04 0.59 0.14 -0.04 7.74 8.47 2b0oH1 THR 500 H 0.07 0.48 -0.11 -0.55 8.28 8.17 2b0oH1 THR 500 HA 0.07 0.09 0.26 -0.75 4.39 4.06 2b0oH1 THR 500 HB 0.04 0.04 -0.05 -0.04 4.32 4.31 2b0oH1 THR 500 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2b0oH1 SER 501 H 0.07 0.17 -0.18 -0.55 8.46 7.97 2b0oH1 SER 501 HA 0.04 0.02 0.40 -0.75 4.49 4.20 2b0oH1 SER 501 HB2 0.07 0.12 -0.06 -0.04 3.95 4.05 2b0oH1 SER 501 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.88 2b0oH1 PHE 502 H 0.24 0.52 -0.25 -0.55 8.34 8.30 2b0oH1 PHE 502 HA 0.03 0.01 0.34 -0.75 4.62 4.24 2b0oH1 PHE 502 HB2 0.07 0.12 0.05 -0.04 3.15 3.35 2b0oH1 PHE 502 HB3 0.08 0.03 0.09 -0.04 3.06 3.22 2b0oH1 PHE 502 HD2 0.10 0.05 -0.13 -0.04 7.28 7.26 2b0oH1 PHE 502 HE2 0.13 0.04 -0.08 -0.04 7.38 7.43 2b0oH1 PHE 502 HZ 0.41 0.06 -0.07 -0.04 7.32 7.68 2b0oH1 ASN 503 H 0.24 0.71 -0.13 -0.55 8.53 8.81 2b0oH1 ASN 503 HA 0.12 -0.07 0.33 -0.75 4.76 4.38 2b0oH1 ASN 503 HB2 0.13 0.14 0.15 -0.04 2.88 3.26 2b0oH1 ASN 503 HB3 0.10 -0.02 0.01 -0.04 2.79 2.84 2b0oH1 ASN 503 HD21 0.18 0.40 0.18 -0.04 7.03 7.75 2b0oH1 ASN 503 HD22 0.13 -0.08 0.01 -0.04 7.74 7.75 2b0oH1 GLU 504 H 0.05 0.58 -0.23 -0.55 8.60 8.45 2b0oH1 GLU 504 HA 0.02 0.01 0.31 -0.75 4.29 3.87 2b0oH1 GLU 504 HB2 0.02 0.17 0.18 -0.04 2.09 2.42 2b0oH1 GLU 504 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 2b0oH1 GLU 504 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 2b0oH1 GLU 504 HG3 0.03 0.12 0.01 -0.04 2.34 2.46 2b0oH1 VAL 505 H -0.07 0.44 -0.33 -0.55 8.24 7.73 2b0oH1 VAL 505 HA -0.05 0.07 0.83 -0.75 4.13 4.22 2b0oH1 VAL 505 HB -0.21 0.15 0.15 -0.04 2.12 2.18 2b0oH1 VAL 505 HG13 -0.12 -0.03 -0.18 -0.04 0.97 0.60 2b0oH1 VAL 505 HG23 -0.07 0.01 0.00 -0.04 0.95 0.85 2b0oH1 MET 506 H -0.17 0.55 0.18 -0.55 8.47 8.48 2b0oH1 MET 506 HA -0.15 0.06 0.16 -0.75 4.52 3.83 2b0oH1 MET 506 HB2 -0.25 -0.03 -0.08 -0.04 2.15 1.75 2b0oH1 MET 506 HB3 -0.20 0.01 0.01 -0.04 2.03 1.81 2b0oH1 MET 506 HG2 -0.73 0.01 0.02 -0.04 2.63 1.90 2b0oH1 MET 506 HG3 -1.81 -0.06 -0.05 -0.04 2.56 0.61 2b0oH1 MET 506 HE3 0.04 0.03 0.02 -0.04 2.10 2.15 2b0oH1 GLU 507 H 0.01 0.61 -0.14 -0.55 8.60 8.54 2b0oH1 GLU 507 HA 0.13 0.14 0.77 -0.75 4.29 4.57 2b0oH1 GLU 507 HB2 0.07 0.06 0.02 -0.04 2.09 2.20 2b0oH1 GLU 507 HB3 0.06 -0.04 0.13 -0.04 1.99 2.09 2b0oH1 GLU 507 HG2 0.14 0.05 -0.11 -0.04 2.34 2.37 2b0oH1 GLU 507 HG3 0.12 -0.11 -0.27 -0.04 2.34 2.04 2b0oH1 ALA 508 H 0.01 0.12 -0.38 -0.55 8.40 7.61 2b0oH1 ALA 508 HA 0.02 -0.01 0.46 -0.75 4.34 4.05 2b0oH1 ALA 508 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2b0oH1 GLN 509 H 0.08 0.67 -0.36 -0.55 8.47 8.32 2b0oH1 GLN 509 HA 0.05 0.22 1.09 -0.75 4.36 4.97 2b0oH1 GLN 509 HB2 0.06 -0.10 0.10 -0.04 2.15 2.17 2b0oH1 GLN 509 HB3 0.04 -0.03 -0.12 -0.04 2.02 1.86 2b0oH1 GLN 509 HG2 0.05 0.07 -0.43 -0.04 2.40 2.05 2b0oH1 GLN 509 HG3 0.09 0.00 -0.07 -0.04 2.39 2.37 2b0oH1 GLN 509 HE21 0.01 -0.10 0.00 -0.04 6.97 6.84 2b0oH1 GLN 509 HE22 0.03 0.04 0.03 -0.04 7.69 7.75 2b0oH1 LEU 510 H 0.05 0.57 -0.27 -0.55 8.37 8.18 2b0oH1 LEU 510 HA 0.02 0.07 0.76 -0.75 4.35 4.45 2b0oH1 LEU 510 HB2 -0.09 -0.03 0.06 -0.04 1.64 1.54 2b0oH1 LEU 510 HB3 -0.02 0.12 0.17 -0.04 1.64 1.87 2b0oH1 LEU 510 HG -0.12 0.10 -0.12 -0.04 1.64 1.46 2b0oH1 LEU 510 HD13 -0.57 -0.04 0.00 -0.04 0.93 0.28 2b0oH1 LEU 510 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2b0oH1 PRO 511 HA 0.01 0.18 0.49 -0.51 4.44 4.61 2b0oH1 PRO 511 HB2 0.02 -0.24 0.13 -0.04 2.28 2.15 2b0oH1 PRO 511 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2b0oH1 PRO 511 HG2 0.03 -0.03 -0.02 -0.04 2.03 1.97 2b0oH1 PRO 511 HG3 0.04 0.11 0.00 -0.04 2.03 2.14 2b0oH1 PRO 511 HD2 -0.02 0.00 0.08 -0.04 3.68 3.70 2b0oH1 PRO 511 HD3 0.05 0.29 0.19 -0.04 3.65 4.13 2b0oH1 SER 512 H 0.02 -0.02 0.15 -0.55 8.46 8.06 2b0oH1 SER 512 HA 0.00 0.44 1.20 -0.75 4.49 5.38 2b0oH1 SER 512 HB2 0.01 0.05 -0.03 -0.04 3.95 3.94 2b0oH1 SER 512 HB3 0.02 -0.07 0.08 -0.04 3.93 3.92 2b0oH1 HIS 513 H 0.09 -0.06 0.17 -0.55 8.41 8.06 2b0oH1 HIS 513 HA -0.03 0.40 1.14 -0.75 4.63 5.39 2b0oH1 HIS 513 HB2 -0.01 -0.02 -0.06 -0.04 3.26 3.13 2b0oH1 HIS 513 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.15 2b0oH1 HIS 513 HD2 -0.02 0.10 0.05 -0.04 6.97 7.05 2b0oH1 HIS 513 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2b0oH1 GLY 514 H 0.04 0.01 0.14 -0.55 8.43 8.07 2b0oH1 GLY 514 HA2 -0.08 0.13 0.60 -0.51 4.01 4.15 2b0oH1 GLY 514 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2b0oH1 GLY 515 H -0.03 -0.17 -0.73 -0.55 8.43 6.96 2b0oH1 GLY 515 HA2 -0.03 0.07 0.15 -0.51 4.01 3.68 2b0oH1 GLY 515 HA3 -0.07 0.10 -0.05 -0.51 4.01 3.47 2b0oH1 PRO 516 HA -0.05 0.11 0.43 -0.51 4.44 4.42 2b0oH1 PRO 516 HB2 0.19 -0.00 0.03 -0.04 2.28 2.45 2b0oH1 PRO 516 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 2b0oH1 PRO 516 HG2 0.03 0.06 -0.01 -0.04 2.03 2.07 2b0oH1 PRO 516 HG3 0.18 0.03 0.03 -0.04 2.03 2.24 2b0oH1 PRO 516 HD2 -0.16 0.12 0.11 -0.04 3.68 3.70 2b0oH1 PRO 516 HD3 -0.00 0.10 0.13 -0.04 3.65 3.84 2b0oH1 LYS 517 H -0.28 0.05 -0.40 -0.55 8.42 7.23 2b0oH1 LYS 517 HA -1.42 0.06 0.41 -0.75 4.32 2.62 2b0oH1 LYS 517 HB2 -0.51 -0.03 0.03 -0.04 1.87 1.32 2b0oH1 LYS 517 HB3 -0.30 -0.02 -0.00 -0.04 1.79 1.43 2b0oH1 LYS 517 HG2 -0.36 0.19 -0.15 -0.04 1.46 1.10 2b0oH1 LYS 517 HG3 -0.92 0.01 0.05 -0.04 1.46 0.56 2b0oH1 LYS 517 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.50 2b0oH1 LYS 517 HD3 -0.11 -0.06 -0.13 -0.04 1.68 1.34 2b0oH1 LYS 517 HE2 -0.02 -0.15 -0.45 -0.04 2.99 2.32 2b0oH1 LYS 517 HE3 0.07 0.06 -0.07 -0.04 2.99 3.00 2b0oH1 PRO 518 HA -0.11 -0.03 0.39 -0.51 4.44 4.19 2b0oH1 PRO 518 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 2b0oH1 PRO 518 HB3 -0.04 -0.07 0.01 -0.04 2.02 1.87 2b0oH1 PRO 518 HG2 -0.08 0.08 0.04 -0.04 2.03 2.02 2b0oH1 PRO 518 HG3 0.02 -0.07 0.03 -0.04 2.03 1.97 2b0oH1 PRO 518 HD2 -1.06 0.15 0.27 -0.04 3.68 3.00 2b0oH1 PRO 518 HD3 -0.33 0.23 0.24 -0.04 3.65 3.76 2b0oH1 SER 519 H -0.05 -0.03 0.20 -0.55 8.46 8.03 2b0oH1 SER 519 HA -0.04 0.45 0.84 -0.75 4.49 5.00 2b0oH1 SER 519 HB2 -0.01 -0.11 0.17 -0.04 3.95 3.96 2b0oH1 SER 519 HB3 -0.03 0.17 0.07 -0.04 3.93 4.10 2b0oH1 ALA 520 H -0.00 0.21 0.13 -0.55 8.40 8.19 2b0oH1 ALA 520 HA 0.01 -0.03 0.24 -0.75 4.34 3.80 2b0oH1 ALA 520 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2b0oH1 GLU 521 H -0.00 0.01 -0.38 -0.55 8.60 7.68 2b0oH1 GLU 521 HA 0.00 0.23 0.85 -0.75 4.29 4.61 2b0oH1 GLU 521 HB2 -0.00 -0.00 0.01 -0.04 2.09 2.05 2b0oH1 GLU 521 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 2b0oH1 GLU 521 HG2 0.00 0.06 -0.24 -0.04 2.34 2.12 2b0oH1 GLU 521 HG3 0.00 -0.07 -0.10 -0.04 2.34 2.14 2b0oH1 SER 522 H -0.01 0.35 -0.16 -0.55 8.46 8.09 2b0oH1 SER 522 HA -0.01 0.02 0.49 -0.75 4.49 4.23 2b0oH1 SER 522 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 2b0oH1 SER 522 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.96 2b0oH1 ASP 523 H -0.01 0.07 0.18 -0.55 8.40 8.09 2b0oH1 ASP 523 HA -0.00 0.20 0.54 -0.75 4.63 4.61 2b0oH1 ASP 523 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.85 2b0oH1 ASP 523 HB3 -0.00 0.11 0.17 -0.04 2.70 2.94 2b0oH1 MET 524 H -0.00 0.19 0.17 -0.55 8.47 8.27 2b0oH1 MET 524 HA 0.01 0.13 0.48 -0.75 4.52 4.39 2b0oH1 MET 524 HB2 -0.00 -0.00 0.16 -0.04 2.15 2.26 2b0oH1 MET 524 HB3 -0.00 0.06 -0.08 -0.04 2.03 1.96 2b0oH1 MET 524 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 2b0oH1 MET 524 HG3 -0.01 0.05 0.02 -0.04 2.56 2.58 2b0oH1 MET 524 HE3 -0.02 0.05 -0.00 -0.04 2.10 2.09 2b0oH1 GLY 525 H 0.01 0.08 -0.10 -0.55 8.43 7.87 2b0oH1 GLY 525 HA2 0.01 0.13 0.49 -0.51 4.01 4.13 2b0oH1 GLY 525 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 2b0oH1 THR 526 H 0.01 0.02 -0.15 -0.55 8.28 7.61 2b0oH1 THR 526 HA 0.04 0.11 0.41 -0.75 4.39 4.20 2b0oH1 THR 526 HB 0.00 0.06 0.06 -0.04 4.32 4.41 2b0oH1 THR 526 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2b0oH1 ARG 527 H 0.03 0.31 -0.30 -0.55 8.46 7.94 2b0oH1 ARG 527 HA 0.09 0.11 0.39 -0.75 4.34 4.17 2b0oH1 ARG 527 HB2 0.03 0.19 -0.01 -0.04 1.90 2.07 2b0oH1 ARG 527 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 2b0oH1 ARG 527 HG2 0.08 -0.02 -0.23 -0.04 1.67 1.46 2b0oH1 ARG 527 HG3 0.06 0.01 -0.09 -0.04 1.67 1.62 2b0oH1 ARG 527 HD2 0.02 0.07 -0.17 -0.04 3.22 3.09 2b0oH1 ARG 527 HD3 0.02 0.03 -0.27 -0.04 3.22 2.96 2b0oH1 ARG 528 H 0.04 0.65 -0.05 -0.55 8.46 8.55 2b0oH1 ARG 528 HA 0.03 -0.01 0.50 -0.75 4.34 4.10 2b0oH1 ARG 528 HB2 0.01 0.07 0.19 -0.04 1.90 2.13 2b0oH1 ARG 528 HB3 0.01 0.02 0.19 -0.04 1.80 1.98 2b0oH1 ARG 528 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.56 2b0oH1 ARG 528 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 2b0oH1 ARG 528 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 2b0oH1 ARG 528 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2b0oH1 ASP 529 H 0.05 0.64 -0.09 -0.55 8.40 8.46 2b0oH1 ASP 529 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 2b0oH1 ASP 529 HB2 0.08 0.12 0.14 -0.04 2.71 3.00 2b0oH1 ASP 529 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 2b0oH1 TYR 530 H 0.21 0.44 -0.25 -0.55 8.29 8.14 2b0oH1 TYR 530 HA 0.19 0.04 0.43 -0.75 4.56 4.46 2b0oH1 TYR 530 HB2 0.05 0.20 0.13 -0.04 3.06 3.39 2b0oH1 TYR 530 HB3 0.07 0.02 0.13 -0.04 2.98 3.16 2b0oH1 TYR 530 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.94 2b0oH1 TYR 530 HE2 -0.45 -0.00 -0.02 -0.04 6.85 6.34 2b0oH1 ILE 531 H 0.17 0.49 -0.11 -0.55 8.25 8.25 2b0oH1 ILE 531 HA 0.17 0.04 0.46 -0.75 4.18 4.10 2b0oH1 ILE 531 HB 0.06 0.09 0.13 -0.04 1.89 2.13 2b0oH1 ILE 531 HG12 0.37 -0.02 -0.03 -0.04 1.49 1.76 2b0oH1 ILE 531 HG13 0.29 0.17 0.04 -0.04 1.21 1.66 2b0oH1 ILE 531 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2b0oH1 ILE 531 HD13 0.19 -0.05 -0.04 -0.04 0.88 0.94 2b0oH1 MET 532 H -0.00 0.61 -0.05 -0.55 8.47 8.49 2b0oH1 MET 532 HA -0.14 0.04 0.54 -0.75 4.52 4.20 2b0oH1 MET 532 HB2 -0.05 0.09 0.09 -0.04 2.15 2.24 2b0oH1 MET 532 HB3 -0.11 -0.03 0.04 -0.04 2.03 1.89 2b0oH1 MET 532 HG2 -0.08 -0.09 0.05 -0.04 2.63 2.47 2b0oH1 MET 532 HG3 -0.03 0.33 -0.02 -0.04 2.56 2.80 2b0oH1 MET 532 HE3 -0.15 0.00 0.01 -0.04 2.10 1.93 2b0oH1 ALA 533 H -0.03 0.51 -0.20 -0.55 8.40 8.13 2b0oH1 ALA 533 HA -0.20 0.00 0.47 -0.75 4.34 3.86 2b0oH1 ALA 533 HB3 -0.14 0.03 0.12 -0.04 1.41 1.39 2b0oH1 LYS 534 H -0.14 0.51 -0.17 -0.55 8.42 8.07 2b0oH1 LYS 534 HA -0.12 -0.01 0.36 -0.75 4.32 3.79 2b0oH1 LYS 534 HB2 -0.53 0.04 0.09 -0.04 1.87 1.43 2b0oH1 LYS 534 HB3 -0.28 -0.02 0.17 -0.04 1.79 1.61 2b0oH1 LYS 534 HG2 -0.79 -0.02 -0.22 -0.04 1.46 0.38 2b0oH1 LYS 534 HG3 -0.13 0.12 -0.03 -0.04 1.46 1.38 2b0oH1 LYS 534 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 2b0oH1 LYS 534 HD3 -0.01 -0.09 -0.08 -0.04 1.68 1.47 2b0oH1 LYS 534 HE2 -0.02 -0.06 -0.16 -0.04 2.99 2.72 2b0oH1 LYS 534 HE3 0.11 0.02 -0.18 -0.04 2.99 2.89 2b0oH1 TYR 535 H 0.06 0.55 -0.02 -0.55 8.29 8.32 2b0oH1 TYR 535 HA 0.23 0.22 0.66 -0.75 4.56 4.91 2b0oH1 TYR 535 HB2 -0.14 0.06 0.03 -0.04 3.06 2.97 2b0oH1 TYR 535 HB3 0.10 0.03 -0.02 -0.04 2.98 3.05 2b0oH1 TYR 535 HD2 0.14 0.17 0.04 -0.04 7.15 7.46 2b0oH1 TYR 535 HE2 0.22 -0.05 -0.09 -0.04 6.85 6.89 2b0oH1 VAL 536 H -0.15 0.34 0.04 -0.55 8.24 7.91 2b0oH1 VAL 536 HA -0.29 0.18 0.77 -0.75 4.13 4.04 2b0oH1 VAL 536 HB -0.30 0.12 0.23 -0.04 2.12 2.13 2b0oH1 VAL 536 HG13 -0.26 -0.01 -0.05 -0.04 0.97 0.60 2b0oH1 VAL 536 HG23 -1.02 -0.02 -0.00 -0.04 0.95 -0.13 2b0oH1 GLU 537 H -0.21 0.43 0.20 -0.55 8.60 8.48 2b0oH1 GLU 537 HA -0.17 0.11 0.58 -0.75 4.29 4.05 2b0oH1 GLU 537 HB2 -0.16 -0.08 0.08 -0.04 2.09 1.90 2b0oH1 GLU 537 HB3 -0.23 0.07 0.25 -0.04 1.99 2.03 2b0oH1 GLU 537 HG2 -0.17 0.07 -0.03 -0.04 2.34 2.17 2b0oH1 GLU 537 HG3 -0.12 -0.02 0.07 -0.04 2.34 2.23 2b0oH1 HIS 538 H -0.19 -0.01 -0.61 -0.55 8.41 7.06 2b0oH1 HIS 538 HA -0.16 0.23 0.32 -0.75 4.63 4.27 2b0oH1 HIS 538 HB2 -0.13 0.14 0.09 -0.04 3.26 3.32 2b0oH1 HIS 538 HB3 -0.12 0.02 0.31 -0.04 3.20 3.36 2b0oH1 HIS 538 HD2 -0.27 -0.04 -0.03 -0.04 6.97 6.60 2b0oH1 HIS 538 HE1 0.25 -0.04 0.04 -0.04 7.75 7.96 2b0oH1 ARG 539 H -0.40 0.62 -0.07 -0.55 8.46 8.06 2b0oH1 ARG 539 HA -0.27 0.11 0.25 -0.75 4.34 3.68 2b0oH1 ARG 539 HB2 -0.47 -0.04 0.07 -0.04 1.90 1.41 2b0oH1 ARG 539 HB3 -1.50 -0.06 -0.04 -0.04 1.80 0.16 2b0oH1 ARG 539 HG2 -0.43 0.05 -0.08 -0.04 1.67 1.18 2b0oH1 ARG 539 HG3 -0.25 -0.01 0.06 -0.04 1.67 1.44 2b0oH1 ARG 539 HD2 -0.32 -0.02 -0.04 -0.04 3.22 2.80 2b0oH1 ARG 539 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 2b0oH1 PHE 540 H -0.31 0.11 -0.33 -0.55 8.34 7.26 2b0oH1 PHE 540 HA -0.01 0.25 0.55 -0.75 4.62 4.66 2b0oH1 PHE 540 HB2 -0.05 0.25 0.10 -0.04 3.15 3.42 2b0oH1 PHE 540 HB3 0.02 -0.06 -0.09 -0.04 3.06 2.89 2b0oH1 PHE 540 HD2 -0.13 0.13 -0.11 -0.04 7.28 7.13 2b0oH1 PHE 540 HE2 -0.26 0.03 -0.04 -0.04 7.38 7.07 2b0oH1 PHE 540 HZ 0.06 -0.04 -0.04 -0.04 7.32 7.26 2b0oH1 ALA 541 H -0.03 0.37 -0.31 -0.55 8.40 7.88 2b0oH1 ALA 541 HA -0.01 0.15 0.39 -0.75 4.34 4.12 2b0oH1 ALA 541 HB3 -0.10 0.02 0.01 -0.04 1.41 1.30 2b0oH1 ARG 542 H -0.04 0.48 0.27 -0.55 8.46 8.62 2b0oH1 ARG 542 HA -0.00 0.00 0.33 -0.75 4.34 3.92 2b0oH1 ARG 542 HB2 -0.03 0.09 0.25 -0.04 1.90 2.17 2b0oH1 ARG 542 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.82 2b0oH1 ARG 542 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.54 2b0oH1 ARG 542 HG3 -0.01 -0.03 -0.25 -0.04 1.67 1.34 2b0oH1 ARG 542 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 2b0oH1 ARG 542 HD3 -0.01 0.07 0.06 -0.04 3.22 3.31 2b0oH1 ARG 543 H -0.02 0.11 -0.09 -0.55 8.46 7.90 2b0oH1 ARG 543 HA -0.01 0.06 0.17 -0.75 4.34 3.80 2b0oH1 ARG 543 HB2 -0.01 0.60 0.49 -0.04 1.90 2.94 2b0oH1 ARG 543 HB3 -0.01 -0.13 0.18 -0.04 1.80 1.80 2b0oH1 ARG 543 HG2 -0.01 -0.10 0.04 -0.04 1.67 1.56 2b0oH1 ARG 543 HG3 -0.02 0.05 -0.06 -0.04 1.67 1.60 2b0oH1 ARG 543 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.10 2b0oH1 ARG 543 HD3 -0.01 0.21 -0.06 -0.04 3.22 3.32 2b0oH1 GLU 547 HA -0.00 -0.04 0.35 -0.75 4.29 3.84 2b0oH1 GLU 547 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 2b0oH1 GLU 547 HB3 -0.01 0.01 -0.22 -0.04 1.99 1.73 2b0oH1 GLU 547 HG2 -0.01 -0.02 1.28 -0.04 2.34 3.56 2b0oH1 GLU 547 HG3 -0.01 -0.02 0.20 -0.04 2.34 2.47 2b0oH1 PRO 548 HA 0.01 0.02 0.42 -0.51 4.44 4.38 2b0oH1 PRO 548 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 2b0oH1 PRO 548 HB3 0.01 0.06 0.16 -0.04 2.02 2.21 2b0oH1 PRO 548 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2b0oH1 PRO 548 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 2b0oH1 PRO 548 HD2 -0.01 0.25 0.23 -0.04 3.68 4.10 2b0oH1 PRO 548 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 2b0oH1 GLN 549 H 0.01 0.21 -0.25 -0.55 8.47 7.88 2b0oH1 GLN 549 HA 0.03 0.14 0.57 -0.75 4.36 4.35 2b0oH1 GLN 549 HB2 -0.01 0.04 0.06 -0.04 2.15 2.19 2b0oH1 GLN 549 HB3 -0.02 -0.01 -0.06 -0.04 2.02 1.89 2b0oH1 GLN 549 HG2 -0.06 0.02 -0.00 -0.04 2.40 2.32 2b0oH1 GLN 549 HG3 -0.07 -0.00 -0.01 -0.04 2.39 2.27 2b0oH1 GLN 549 HE21 -0.34 -0.02 -0.40 -0.04 6.97 6.18 2b0oH1 GLN 549 HE22 -0.15 -0.06 -0.20 -0.04 7.69 7.25 2b0oH1 ARG 550 H 0.03 0.30 -0.13 -0.55 8.46 8.11 2b0oH1 ARG 550 HA 0.05 0.04 0.48 -0.75 4.34 4.16 2b0oH1 ARG 550 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 2b0oH1 ARG 550 HB3 0.01 -0.00 0.10 -0.04 1.80 1.87 2b0oH1 ARG 550 HG2 0.01 0.17 0.15 -0.04 1.67 1.95 2b0oH1 ARG 550 HG3 0.01 -0.01 -0.17 -0.04 1.67 1.46 2b0oH1 ARG 550 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 2b0oH1 ARG 550 HD3 0.00 -0.01 0.05 -0.04 3.22 3.23 2b0oH1 LEU 551 H 0.05 0.39 -0.25 -0.55 8.37 8.01 2b0oH1 LEU 551 HA 0.02 0.04 0.50 -0.75 4.35 4.16 2b0oH1 LEU 551 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 2b0oH1 LEU 551 HB3 0.01 0.12 0.06 -0.04 1.64 1.79 2b0oH1 LEU 551 HG -0.05 -0.02 -0.23 -0.04 1.64 1.29 2b0oH1 LEU 551 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 2b0oH1 LEU 551 HD23 -0.24 0.00 -0.08 -0.04 0.89 0.54 2b0oH1 TRP 552 H 0.23 0.61 -0.10 -0.55 7.97 8.17 2b0oH1 TRP 552 HA -0.02 -0.00 0.36 -0.75 4.62 4.20 2b0oH1 TRP 552 HB2 -0.02 0.14 0.08 -0.04 3.23 3.39 2b0oH1 TRP 552 HB3 -0.02 0.12 0.20 -0.04 3.23 3.49 2b0oH1 TRP 552 HD1 -0.01 0.02 -0.38 -0.04 7.22 6.81 2b0oH1 TRP 552 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 2b0oH1 TRP 552 HE3 -0.02 0.13 -0.27 -0.04 7.59 7.39 2b0oH1 TRP 552 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 2b0oH1 TRP 552 HZ3 -0.01 0.04 0.05 -0.04 7.13 7.17 2b0oH1 TRP 552 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 2b0oH1 THR 553 H 0.23 0.51 -0.27 -0.55 8.28 8.20 2b0oH1 THR 553 HA 0.22 -0.00 0.31 -0.75 4.39 4.16 2b0oH1 THR 553 HB 0.09 0.11 0.15 -0.04 4.32 4.63 2b0oH1 THR 553 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.11 2b0oH1 ALA 554 H 0.06 0.57 -0.18 -0.55 8.40 8.30 2b0oH1 ALA 554 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 2b0oH1 ALA 554 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2b0oH1 ILE 555 H -0.02 0.66 -0.28 -0.55 8.25 8.06 2b0oH1 ILE 555 HA -0.04 -0.03 0.39 -0.75 4.18 3.75 2b0oH1 ILE 555 HB -0.19 0.16 0.08 -0.04 1.89 1.89 2b0oH1 ILE 555 HG12 -0.02 -0.06 -0.07 -0.04 1.49 1.30 2b0oH1 ILE 555 HG13 -0.03 0.04 -0.05 -0.04 1.21 1.12 2b0oH1 ILE 555 HG23 -0.16 -0.02 -0.29 -0.04 0.93 0.42 2b0oH1 ILE 555 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 2b0oH1 CYS 556 H -0.06 0.53 -0.07 -0.55 8.50 8.35 2b0oH1 CYS 556 HA -0.07 0.06 0.47 -0.75 4.58 4.29 2b0oH1 CYS 556 HB2 0.08 0.04 0.10 -0.04 2.97 3.15 2b0oH1 CYS 556 HB3 0.04 -0.04 0.04 -0.04 2.97 2.97 2b0oH1 ASN 557 H 0.01 0.58 -0.25 -0.55 8.53 8.32 2b0oH1 ASN 557 HA 0.01 0.09 0.61 -0.75 4.76 4.71 2b0oH1 ASN 557 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 2b0oH1 ASN 557 HB3 0.01 -0.08 0.13 -0.04 2.79 2.81 2b0oH1 ASN 557 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 2b0oH1 ASN 557 HD22 0.02 -0.05 -0.06 -0.04 7.74 7.61 2b0oH1 ARG 558 H -0.02 0.40 -0.71 -0.55 8.46 7.58 2b0oH1 ARG 558 HA -0.02 0.07 0.26 -0.75 4.34 3.90 2b0oH1 ARG 558 HB2 -0.01 -0.06 0.28 -0.04 1.90 2.07 2b0oH1 ARG 558 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.82 2b0oH1 ARG 558 HG2 -0.01 0.11 -0.20 -0.04 1.67 1.52 2b0oH1 ARG 558 HG3 -0.00 0.15 -0.35 -0.04 1.67 1.43 2b0oH1 ARG 558 HD2 -0.01 -0.08 -0.22 -0.04 3.22 2.87 2b0oH1 ARG 558 HD3 -0.00 -0.06 -0.10 -0.04 3.22 3.01 2b0oH1 ASP 559 H -0.01 0.93 -0.13 -0.55 8.40 8.64 2b0oH1 ASP 559 HA -0.01 0.13 0.63 -0.75 4.63 4.62 2b0oH1 ASP 559 HB2 -0.00 0.12 0.05 -0.04 2.71 2.84 2b0oH1 ASP 559 HB3 -0.00 -0.08 0.22 -0.04 2.70 2.79 2b0oH1 LEU 560 H -0.03 0.42 0.15 -0.55 8.37 8.36 2b0oH1 LEU 560 HA -0.08 0.04 0.26 -0.75 4.35 3.81 2b0oH1 LEU 560 HB2 -0.05 0.04 0.06 -0.04 1.64 1.64 2b0oH1 LEU 560 HB3 -0.06 0.07 0.12 -0.04 1.64 1.73 2b0oH1 LEU 560 HG -0.23 -0.03 -0.23 -0.04 1.64 1.11 2b0oH1 LEU 560 HD13 -0.24 -0.03 -0.05 -0.04 0.93 0.58 2b0oH1 LEU 560 HD23 -0.05 0.05 -0.13 -0.04 0.89 0.72 2b0oH1 LEU 561 H -0.05 0.14 -0.14 -0.55 8.37 7.77 2b0oH1 LEU 561 HA -0.11 0.12 0.42 -0.75 4.35 4.03 2b0oH1 LEU 561 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.61 2b0oH1 LEU 561 HB3 -0.04 0.05 -0.10 -0.04 1.64 1.51 2b0oH1 LEU 561 HG -0.04 0.05 -0.02 -0.04 1.64 1.59 2b0oH1 LEU 561 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2b0oH1 LEU 561 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2b0oH1 SER 562 H -0.03 0.18 -0.24 -0.55 8.46 7.82 2b0oH1 SER 562 HA -0.02 0.10 0.60 -0.75 4.49 4.42 2b0oH1 SER 562 HB2 -0.01 0.11 0.07 -0.04 3.95 4.08 2b0oH1 SER 562 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 2b0oH1 VAL 563 H -0.03 0.39 -0.21 -0.55 8.24 7.84 2b0oH1 VAL 563 HA 0.08 0.02 0.54 -0.75 4.13 4.02 2b0oH1 VAL 563 HB -0.07 0.16 0.11 -0.04 2.12 2.27 2b0oH1 VAL 563 HG13 0.26 -0.00 -0.17 -0.04 0.97 1.02 2b0oH1 VAL 563 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 2b0oH1 LEU 564 H -0.18 0.51 -0.07 -0.55 8.37 8.09 2b0oH1 LEU 564 HA -0.06 0.06 0.39 -0.75 4.35 3.98 2b0oH1 LEU 564 HB2 -0.43 0.02 0.08 -0.04 1.64 1.26 2b0oH1 LEU 564 HB3 -0.17 0.07 0.14 -0.04 1.64 1.64 2b0oH1 LEU 564 HG -0.11 -0.01 -0.22 -0.04 1.64 1.25 2b0oH1 LEU 564 HD13 0.14 0.00 0.02 -0.04 0.93 1.06 2b0oH1 LEU 564 HD23 -0.36 0.00 0.00 -0.04 0.89 0.50 2b0oH1 GLU 565 H -0.02 0.38 -0.33 -0.55 8.60 8.08 2b0oH1 GLU 565 HA -0.03 0.03 0.38 -0.75 4.29 3.92 2b0oH1 GLU 565 HB2 -0.03 0.12 0.19 -0.04 2.09 2.33 2b0oH1 GLU 565 HB3 0.00 0.11 0.13 -0.04 1.99 2.20 2b0oH1 GLU 565 HG2 -0.01 0.01 -0.16 -0.04 2.34 2.14 2b0oH1 GLU 565 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.28 2b0oH1 ALA 566 H 0.07 0.48 -0.19 -0.55 8.40 8.22 2b0oH1 ALA 566 HA 0.04 0.05 0.40 -0.75 4.34 4.08 2b0oH1 ALA 566 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2b0oH1 PHE 567 H 0.44 0.50 -0.24 -0.55 8.34 8.49 2b0oH1 PHE 567 HA 0.43 -0.02 0.44 -0.75 4.62 4.71 2b0oH1 PHE 567 HB2 0.42 -0.08 0.06 -0.04 3.15 3.52 2b0oH1 PHE 567 HB3 0.26 0.16 0.19 -0.04 3.06 3.63 2b0oH1 PHE 567 HD2 -0.02 -0.04 -0.04 -0.04 7.28 7.13 2b0oH1 PHE 567 HE2 0.13 0.10 0.02 -0.04 7.38 7.58 2b0oH1 PHE 567 HZ 0.19 0.06 0.03 -0.04 7.32 7.56 2b0oH1 ALA 568 H 0.08 0.56 -0.15 -0.55 8.40 8.35 2b0oH1 ALA 568 HA -1.00 0.06 0.36 -0.75 4.34 3.01 2b0oH1 ALA 568 HB3 -0.22 -0.01 0.08 -0.04 1.41 1.22 2b0oH1 ASN 569 H -0.01 0.24 -0.57 -0.55 8.53 7.64 2b0oH1 ASN 569 HA -0.03 0.24 0.94 -0.75 4.76 5.16 2b0oH1 ASN 569 HB2 0.00 0.01 0.13 -0.04 2.88 2.99 2b0oH1 ASN 569 HB3 -0.00 -0.07 0.23 -0.04 2.79 2.90 2b0oH1 ASN 569 HD21 -0.03 -0.63 -0.02 -0.04 7.03 6.31 2b0oH1 ASN 569 HD22 -0.02 0.44 -0.03 -0.04 7.74 8.09 2b0oH1 GLY 570 H -0.01 0.45 -0.25 -0.55 8.43 8.07 2b0oH1 GLY 570 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 2b0oH1 GLY 570 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 2b0oH1 GLN 571 H 0.12 0.43 -0.14 -0.55 8.47 8.34 2b0oH1 GLN 571 HA 0.04 0.03 0.38 -0.75 4.36 4.05 2b0oH1 GLN 571 HB2 0.14 0.07 -0.21 -0.04 2.15 2.11 2b0oH1 GLN 571 HB3 -0.19 -0.12 -0.17 -0.04 2.02 1.50 2b0oH1 GLN 571 HG2 -0.01 0.05 -0.08 -0.04 2.40 2.33 2b0oH1 GLN 571 HG3 0.02 0.12 -0.01 -0.04 2.39 2.48 2b0oH1 GLN 571 HE21 -0.05 -0.07 -0.15 -0.04 6.97 6.66 2b0oH1 GLN 571 HE22 -0.02 0.06 -0.09 -0.04 7.69 7.59 2b0oH1 ASP 572 H 0.01 0.18 0.15 -0.55 8.40 8.18 2b0oH1 ASP 572 HA 0.17 0.17 0.73 -0.75 4.63 4.94 2b0oH1 ASP 572 HB2 0.02 0.18 0.14 -0.04 2.71 3.00 2b0oH1 ASP 572 HB3 -0.04 -0.01 0.27 -0.04 2.70 2.88 2b0oH1 PHE 573 H 0.67 0.35 0.12 -0.55 8.34 8.93 2b0oH1 PHE 573 HA 0.01 0.10 0.33 -0.75 4.62 4.31 2b0oH1 PHE 573 HB2 0.15 -0.10 0.12 -0.04 3.15 3.27 2b0oH1 PHE 573 HB3 0.08 -0.09 0.14 -0.04 3.06 3.14 2b0oH1 PHE 573 HD2 0.10 0.03 -0.01 -0.04 7.28 7.36 2b0oH1 PHE 573 HE2 0.19 0.07 -0.08 -0.04 7.38 7.52 2b0oH1 PHE 573 HZ 0.29 0.08 -0.07 -0.04 7.32 7.58 2b0oH1 GLY 574 H -0.36 0.03 -1.02 -0.55 8.43 6.54 2b0oH1 GLY 574 HA2 -0.14 0.07 0.62 -0.51 4.01 4.05 2b0oH1 GLY 574 HA3 -0.89 0.03 0.21 -0.51 4.01 2.86 2b0oH1 GLN 575 H -0.13 0.54 -0.01 -0.55 8.47 8.33 2b0oH1 GLN 575 HA -0.07 0.14 0.86 -0.75 4.36 4.55 2b0oH1 GLN 575 HB2 -0.07 0.08 0.16 -0.04 2.15 2.27 2b0oH1 GLN 575 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 2b0oH1 GLN 575 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.32 2b0oH1 GLN 575 HG3 -0.09 -0.10 -0.31 -0.04 2.39 1.85 2b0oH1 GLN 575 HE21 -0.02 0.03 0.01 -0.04 6.97 6.96 2b0oH1 GLN 575 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2b0oH1 PRO 576 HA -0.03 0.00 -0.04 -0.51 4.44 3.86 2b0oH1 PRO 576 HB2 0.01 0.05 -0.25 -0.04 2.28 2.06 2b0oH1 PRO 576 HB3 -0.02 -0.06 -0.34 -0.04 2.02 1.56 2b0oH1 PRO 576 HG2 -0.02 0.05 -0.02 -0.04 2.03 1.99 2b0oH1 PRO 576 HG3 -0.05 -0.02 -0.03 -0.04 2.03 1.88 2b0oH1 PRO 576 HD2 -0.03 0.13 0.10 -0.04 3.68 3.84 2b0oH1 PRO 576 HD3 -0.04 0.14 0.24 -0.04 3.65 3.95 2b0oH1 LEU 577 H 0.09 0.71 0.17 -0.55 8.37 8.79 2b0oH1 LEU 577 HA 0.07 0.21 0.89 -0.75 4.35 4.76 2b0oH1 LEU 577 HB2 0.36 -0.05 0.12 -0.04 1.64 2.02 2b0oH1 LEU 577 HB3 0.24 0.14 -0.02 -0.04 1.64 1.97 2b0oH1 LEU 577 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 2b0oH1 LEU 577 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2b0oH1 LEU 577 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 2b0oH1 PRO 578 HA -0.05 0.04 0.13 -0.51 4.44 4.05 2b0oH1 PRO 578 HB2 -0.08 0.02 -0.06 -0.04 2.28 2.12 2b0oH1 PRO 578 HB3 -0.07 0.04 0.02 -0.04 2.02 1.96 2b0oH1 PRO 578 HG2 -0.02 0.03 0.04 -0.04 2.03 2.03 2b0oH1 PRO 578 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 2b0oH1 PRO 578 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2b0oH1 PRO 578 HD3 0.02 0.27 -0.04 -0.04 3.65 3.85 2b0oH1 GLY 579 H -0.54 0.13 -0.05 -0.55 8.43 7.42 2b0oH1 GLY 579 HA2 -0.91 0.21 0.66 -0.51 4.01 3.46 2b0oH1 GLY 579 HA3 -3.11 0.08 0.17 -0.51 4.01 0.64 2b0oH1 GLU 586 HA 0.18 0.03 0.17 -0.75 4.29 3.91 2b0oH1 GLU 586 HB2 0.04 -0.02 -0.00 -0.04 2.09 2.06 2b0oH1 GLU 586 HB3 0.05 -0.06 -0.28 -0.04 1.99 1.67 2b0oH1 GLU 586 HG2 0.06 -0.01 -0.66 -0.04 2.34 1.68 2b0oH1 GLU 586 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.19 2b0oH1 GLU 587 H 0.30 0.47 0.08 -0.55 8.60 8.91 2b0oH1 GLU 587 HA 0.01 0.08 0.79 -0.75 4.29 4.42 2b0oH1 GLU 587 HB2 0.25 0.02 -0.29 -0.04 2.09 2.03 2b0oH1 GLU 587 HB3 -0.12 0.00 -0.09 -0.04 1.99 1.74 2b0oH1 GLU 587 HG2 0.02 -0.11 -0.05 -0.04 2.34 2.17 2b0oH1 GLU 587 HG3 0.12 0.11 0.09 -0.04 2.34 2.63 2b0oH1 LEU 588 H -0.24 0.15 0.05 -0.55 8.37 7.78 2b0oH1 LEU 588 HA -0.07 0.15 0.44 -0.75 4.35 4.11 2b0oH1 LEU 588 HB2 -0.46 -0.03 0.01 -0.04 1.64 1.11 2b0oH1 LEU 588 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 2b0oH1 LEU 588 HG -0.19 -0.06 -0.16 -0.04 1.64 1.18 2b0oH1 LEU 588 HD13 -0.29 0.02 -0.30 -0.04 0.93 0.32 2b0oH1 LEU 588 HD23 -0.06 0.10 -0.41 -0.04 0.89 0.48 2b0oH1 VAL 589 H -0.03 0.29 0.06 -0.55 8.24 8.01 2b0oH1 VAL 589 HA -0.08 0.11 0.34 -0.75 4.13 3.73 2b0oH1 VAL 589 HB 0.09 -0.03 0.14 -0.04 2.12 2.27 2b0oH1 VAL 589 HG13 0.05 0.02 -0.19 -0.04 0.97 0.81 2b0oH1 VAL 589 HG23 -0.30 0.04 -0.00 -0.04 0.95 0.65 2b0oH1 LEU 590 H 0.13 0.19 -0.10 -0.55 8.37 8.04 2b0oH1 LEU 590 HA 0.07 0.11 0.47 -0.75 4.35 4.24 2b0oH1 LEU 590 HB2 0.12 0.06 -0.01 -0.04 1.64 1.76 2b0oH1 LEU 590 HB3 0.10 -0.00 -0.02 -0.04 1.64 1.68 2b0oH1 LEU 590 HG -0.02 -0.06 -0.25 -0.04 1.64 1.27 2b0oH1 LEU 590 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 2b0oH1 LEU 590 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 2b0oH1 HIS 591 H 0.23 0.07 -0.30 -0.55 8.41 7.86 2b0oH1 HIS 591 HA -0.15 0.01 0.45 -0.75 4.63 4.19 2b0oH1 HIS 591 HB2 -0.22 0.06 0.03 -0.04 3.26 3.09 2b0oH1 HIS 591 HB3 -0.55 0.04 -0.14 -0.04 3.20 2.51 2b0oH1 HIS 591 HD2 -1.64 -0.02 -0.15 -0.04 6.97 5.10 2b0oH1 HIS 591 HE1 -0.08 0.31 -0.12 -0.04 7.75 7.82 2b0oH1 LEU 592 H -0.06 0.68 -0.21 -0.55 8.37 8.24 2b0oH1 LEU 592 HA -0.16 0.02 0.42 -0.75 4.35 3.86 2b0oH1 LEU 592 HB2 -0.43 -0.01 -0.05 -0.04 1.64 1.11 2b0oH1 LEU 592 HB3 -0.28 0.12 0.05 -0.04 1.64 1.48 2b0oH1 LEU 592 HG -0.50 0.01 -0.29 -0.04 1.64 0.82 2b0oH1 LEU 592 HD13 -0.91 -0.01 -0.03 -0.04 0.93 -0.06 2b0oH1 LEU 592 HD23 -1.15 0.02 -0.04 -0.04 0.89 -0.33 2b0oH1 ALA 593 H -0.07 0.51 -0.16 -0.55 8.40 8.14 2b0oH1 ALA 593 HA -0.08 0.07 0.29 -0.75 4.34 3.86 2b0oH1 ALA 593 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 2b0oH1 VAL 594 H -0.01 0.50 -0.27 -0.55 8.24 7.92 2b0oH1 VAL 594 HA 0.00 -0.01 0.46 -0.75 4.13 3.83 2b0oH1 VAL 594 HB 0.04 0.09 0.11 -0.04 2.12 2.32 2b0oH1 VAL 594 HG13 0.09 0.00 -0.22 -0.04 0.97 0.80 2b0oH1 VAL 594 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 2b0oH1 LYS 595 H 0.02 0.58 -0.07 -0.55 8.42 8.40 2b0oH1 LYS 595 HA -0.33 -0.00 0.38 -0.75 4.32 3.61 2b0oH1 LYS 595 HB2 -0.12 -0.05 0.09 -0.04 1.87 1.75 2b0oH1 LYS 595 HB3 -0.16 0.10 0.15 -0.04 1.79 1.83 2b0oH1 LYS 595 HG2 -0.39 0.03 -0.24 -0.04 1.46 0.83 2b0oH1 LYS 595 HG3 -1.44 -0.03 -0.00 -0.04 1.46 -0.05 2b0oH1 LYS 595 HD2 -0.10 -0.03 -0.05 -0.04 1.69 1.47 2b0oH1 LYS 595 HD3 -0.14 -0.00 -0.06 -0.04 1.68 1.44 2b0oH1 LYS 595 HE2 -0.48 0.00 -0.04 -0.04 2.99 2.44 2b0oH1 LYS 595 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2b0oH1 VAL 596 H -0.12 0.47 -0.28 -0.55 8.24 7.76 2b0oH1 VAL 596 HA -0.10 0.14 0.59 -0.75 4.13 4.00 2b0oH1 VAL 596 HB -0.07 -0.04 0.13 -0.04 2.12 2.10 2b0oH1 VAL 596 HG13 -0.14 -0.00 -0.05 -0.04 0.97 0.73 2b0oH1 VAL 596 HG23 -0.11 0.03 -0.16 -0.04 0.95 0.67 2b0oH1 ALA 597 H -0.05 0.25 -0.58 -0.55 8.40 7.48 2b0oH1 ALA 597 HA -0.02 -0.05 0.36 -0.75 4.34 3.88 2b0oH1 ALA 597 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2b0oH1 ASN 598 H -0.01 0.09 0.21 -0.55 8.53 8.27 2b0oH1 ASN 598 HA -0.01 0.20 0.34 -0.75 4.76 4.54 2b0oH1 ASN 598 HB2 -0.00 -0.22 0.26 -0.04 2.88 2.87 2b0oH1 ASN 598 HB3 -0.01 0.24 0.15 -0.04 2.79 3.13 2b0oH1 ASN 598 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 2b0oH1 ASN 598 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.77 2b0oH1 GLN 599 H -0.00 0.22 0.18 -0.55 8.47 8.31 2b0oH1 GLN 599 HA -0.00 0.06 0.25 -0.75 4.36 3.92 2b0oH1 GLN 599 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 2b0oH1 GLN 599 HB3 -0.00 0.01 0.19 -0.04 2.02 2.17 2b0oH1 GLN 599 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.36 2b0oH1 GLN 599 HG3 0.00 0.04 -0.21 -0.04 2.39 2.17 2b0oH1 GLN 599 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2b0oH1 GLN 599 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2b0oH1 ALA 600 H -0.00 0.08 -0.06 -0.55 8.40 7.87 2b0oH1 ALA 600 HA 0.00 0.12 0.46 -0.75 4.34 4.17 2b0oH1 ALA 600 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2b0oH1 SER 601 H -0.00 0.21 -0.42 -0.55 8.46 7.70 2b0oH1 SER 601 HA -0.00 0.19 0.66 -0.75 4.49 4.59 2b0oH1 SER 601 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 2b0oH1 SER 601 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2b0oH1 LEU 602 H 0.00 0.37 -0.31 -0.55 8.37 7.88 2b0oH1 LEU 602 HA 0.01 -0.01 0.32 -0.75 4.35 3.91 2b0oH1 LEU 602 HB2 0.01 0.19 0.10 -0.04 1.64 1.90 2b0oH1 LEU 602 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.51 2b0oH1 LEU 602 HG 0.00 0.19 -0.01 -0.04 1.64 1.78 2b0oH1 LEU 602 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 2b0oH1 LEU 602 HD23 0.00 -0.03 -0.17 -0.04 0.89 0.65 2b0oH1 PRO 603 HA 0.04 0.00 0.46 -0.51 4.44 4.43 2b0oH1 PRO 603 HB2 0.02 0.08 -0.09 -0.04 2.28 2.25 2b0oH1 PRO 603 HB3 0.03 0.02 -0.16 -0.04 2.02 1.88 2b0oH1 PRO 603 HG2 0.01 0.14 0.02 -0.04 2.03 2.16 2b0oH1 PRO 603 HG3 0.02 -0.00 -0.04 -0.04 2.03 1.96 2b0oH1 PRO 603 HD2 0.01 0.27 -0.15 -0.04 3.68 3.77 2b0oH1 PRO 603 HD3 0.01 0.11 0.02 -0.04 3.65 3.75 2b0oH1 LEU 604 H 0.03 0.30 -0.41 -0.55 8.37 7.74 2b0oH1 LEU 604 HA 0.07 0.06 0.41 -0.75 4.35 4.14 2b0oH1 LEU 604 HB2 0.01 -0.01 0.04 -0.04 1.64 1.63 2b0oH1 LEU 604 HB3 0.02 0.23 0.15 -0.04 1.64 2.00 2b0oH1 LEU 604 HG 0.05 -0.05 -0.09 -0.04 1.64 1.51 2b0oH1 LEU 604 HD13 -0.01 0.00 -0.22 -0.04 0.93 0.66 2b0oH1 LEU 604 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 2b0oH1 VAL 605 H 0.03 0.42 -0.05 -0.55 8.24 8.10 2b0oH1 VAL 605 HA 0.04 0.00 0.34 -0.75 4.13 3.76 2b0oH1 VAL 605 HB 0.02 0.09 0.13 -0.04 2.12 2.32 2b0oH1 VAL 605 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2b0oH1 VAL 605 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 2b0oH1 ASP 606 H 0.04 0.64 -0.14 -0.55 8.40 8.39 2b0oH1 ASP 606 HA -0.00 -0.02 0.35 -0.75 4.63 4.20 2b0oH1 ASP 606 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 2b0oH1 ASP 606 HB3 0.05 0.09 0.09 -0.04 2.70 2.89 2b0oH1 PHE 607 H 0.16 0.60 -0.19 -0.55 8.34 8.36 2b0oH1 PHE 607 HA -0.07 0.09 0.36 -0.75 4.62 4.25 2b0oH1 PHE 607 HB2 -0.02 0.02 0.09 -0.04 3.15 3.19 2b0oH1 PHE 607 HB3 -0.02 0.07 0.12 -0.04 3.06 3.19 2b0oH1 PHE 607 HD2 -0.04 0.01 -0.14 -0.04 7.28 7.06 2b0oH1 PHE 607 HE2 -0.10 0.00 -0.08 -0.04 7.38 7.17 2b0oH1 PHE 607 HZ -0.55 0.03 -0.02 -0.04 7.32 6.74 2b0oH1 ILE 608 H 0.11 0.49 -0.32 -0.55 8.25 7.98 2b0oH1 ILE 608 HA -0.15 0.01 0.36 -0.75 4.18 3.65 2b0oH1 ILE 608 HB 0.08 0.13 0.13 -0.04 1.89 2.20 2b0oH1 ILE 608 HG12 0.43 -0.06 -0.06 -0.04 1.49 1.76 2b0oH1 ILE 608 HG13 0.30 0.14 -0.02 -0.04 1.21 1.60 2b0oH1 ILE 608 HG23 0.16 -0.05 -0.12 -0.04 0.93 0.87 2b0oH1 ILE 608 HD13 0.15 -0.04 -0.17 -0.04 0.88 0.78 2b0oH1 ILE 609 H -0.04 0.52 -0.03 -0.55 8.25 8.14 2b0oH1 ILE 609 HA -0.06 -0.09 0.33 -0.75 4.18 3.61 2b0oH1 ILE 609 HB -0.05 0.08 0.12 -0.04 1.89 2.00 2b0oH1 ILE 609 HG12 -0.02 -0.10 -0.05 -0.04 1.49 1.28 2b0oH1 ILE 609 HG13 -0.01 0.13 0.01 -0.04 1.21 1.30 2b0oH1 ILE 609 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.75 2b0oH1 ILE 609 HD13 -0.01 -0.02 -0.34 -0.04 0.88 0.46 2b0oH1 GLN 610 H -0.16 0.59 -0.11 -0.55 8.47 8.24 2b0oH1 GLN 610 HA -0.14 0.06 0.48 -0.75 4.36 4.00 2b0oH1 GLN 610 HB2 -0.20 0.12 0.09 -0.04 2.15 2.13 2b0oH1 GLN 610 HB3 -0.16 -0.05 0.05 -0.04 2.02 1.82 2b0oH1 GLN 610 HG2 -0.08 -0.00 -0.03 -0.04 2.40 2.24 2b0oH1 GLN 610 HG3 -0.08 0.01 0.01 -0.04 2.39 2.29 2b0oH1 GLN 610 HE21 -0.02 -0.05 -0.13 -0.04 6.97 6.73 2b0oH1 GLN 610 HE22 -0.03 -0.02 -0.08 -0.04 7.69 7.52 2b0oH1 ASN 611 H -0.44 0.14 -0.27 -0.55 8.53 7.42 2b0oH1 ASN 611 HA -0.31 0.27 1.02 -0.75 4.76 4.99 2b0oH1 ASN 611 HB2 -1.41 0.02 0.04 -0.04 2.88 1.48 2b0oH1 ASN 611 HB3 -1.09 -0.05 0.06 -0.04 2.79 1.67 2b0oH1 ASN 611 HD21 -0.51 0.41 0.09 -0.04 7.03 6.98 2b0oH1 ASN 611 HD22 -1.68 0.14 0.14 -0.04 7.74 6.29 2b0oH1 GLY 612 H -0.39 0.48 0.18 -0.55 8.43 8.15 2b0oH1 GLY 612 HA2 -0.65 0.02 0.57 -0.51 4.01 3.43 2b0oH1 GLY 612 HA3 -0.35 -0.07 0.37 -0.51 4.01 3.45 2b0oH1 GLY 613 H 0.16 0.01 0.15 -0.55 8.43 8.20 2b0oH1 GLY 613 HA2 -0.13 0.30 0.56 -0.51 4.01 4.23 2b0oH1 GLY 613 HA3 -0.10 -0.02 0.38 -0.51 4.01 3.76 2b0oH1 HIS 614 H 0.05 0.17 -0.54 -0.55 8.41 7.55 2b0oH1 HIS 614 HA 0.02 0.22 0.62 -0.75 4.63 4.73 2b0oH1 HIS 614 HB2 0.11 0.04 -0.35 -0.04 3.26 3.02 2b0oH1 HIS 614 HB3 0.06 -0.04 0.02 -0.04 3.20 3.20 2b0oH1 HIS 614 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 2b0oH1 HIS 614 HE1 0.05 0.10 -0.01 -0.04 7.75 7.85 2b0oH1 LEU 615 H -0.03 0.36 -0.04 -0.55 8.37 8.12 2b0oH1 LEU 615 HA 0.03 0.01 0.31 -0.75 4.35 3.95 2b0oH1 LEU 615 HB2 -0.04 0.18 0.09 -0.04 1.64 1.84 2b0oH1 LEU 615 HB3 -0.03 0.04 0.04 -0.04 1.64 1.65 2b0oH1 LEU 615 HG -0.02 -0.12 -0.18 -0.04 1.64 1.28 2b0oH1 LEU 615 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 2b0oH1 LEU 615 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.66 2b0oH1 ASP 616 H 0.02 0.11 -0.33 -0.55 8.40 7.65 2b0oH1 ASP 616 HA 0.04 0.10 0.65 -0.75 4.63 4.66 2b0oH1 ASP 616 HB2 0.02 0.03 -0.04 -0.04 2.71 2.67 2b0oH1 ASP 616 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 2b0oH1 ALA 617 H 0.11 0.43 -0.28 -0.55 8.40 8.11 2b0oH1 ALA 617 HA 0.08 -0.01 0.52 -0.75 4.34 4.17 2b0oH1 ALA 617 HB3 0.11 -0.01 0.08 -0.04 1.41 1.54 2b0oH1 LYS 618 H 0.03 0.03 0.17 -0.55 8.42 8.10 2b0oH1 LYS 618 HA 0.10 0.26 0.76 -0.75 4.32 4.68 2b0oH1 LYS 618 HB2 0.01 -0.08 0.12 -0.04 1.87 1.88 2b0oH1 LYS 618 HB3 0.01 0.03 -0.11 -0.04 1.79 1.68 2b0oH1 LYS 618 HG2 0.03 0.16 -0.16 -0.04 1.46 1.45 2b0oH1 LYS 618 HG3 0.05 0.09 -0.22 -0.04 1.46 1.35 2b0oH1 LYS 618 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2b0oH1 LYS 618 HD3 0.01 -0.04 0.00 -0.04 1.68 1.62 2b0oH1 LYS 618 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2b0oH1 LYS 618 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 2b0oH1 ALA 619 H -0.04 0.05 0.09 -0.55 8.40 7.95 2b0oH1 ALA 619 HA -0.07 0.02 0.46 -0.75 4.34 4.00 2b0oH1 ALA 619 HB3 -0.23 0.21 0.21 -0.04 1.41 1.56 2b0oH1 ALA 620 H -0.02 0.18 0.16 -0.55 8.40 8.18 2b0oH1 ALA 620 HA -0.00 0.07 -0.15 -0.75 4.34 3.50 2b0oH1 ALA 620 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2b0oH1 ASP 621 H 0.03 0.09 0.11 -0.55 8.40 8.09 2b0oH1 ASP 621 HA 0.01 0.19 0.72 -0.75 4.63 4.80 2b0oH1 ASP 621 HB2 0.03 -0.03 0.20 -0.04 2.71 2.86 2b0oH1 ASP 621 HB3 0.04 0.05 0.12 -0.04 2.70 2.87 2b0oH1 GLY 622 H -0.00 0.69 -0.21 -0.55 8.43 8.37 2b0oH1 GLY 622 HA2 -0.02 0.10 0.23 -0.51 4.01 3.82 2b0oH1 GLY 622 HA3 -0.04 -0.07 0.48 -0.51 4.01 3.87 2b0oH1 ASN 623 H 0.01 -0.03 -0.46 -0.55 8.53 7.51 2b0oH1 ASN 623 HA -0.48 -0.00 0.52 -0.75 4.76 4.04 2b0oH1 ASN 623 HB2 0.27 -0.03 0.02 -0.04 2.88 3.09 2b0oH1 ASN 623 HB3 0.36 0.06 -0.13 -0.04 2.79 3.03 2b0oH1 ASN 623 HD21 0.07 0.02 -0.06 -0.04 7.03 7.03 2b0oH1 ASN 623 HD22 0.28 0.01 -0.06 -0.04 7.74 7.93 2b0oH1 THR 624 H 0.21 -0.00 0.18 -0.55 8.28 8.12 2b0oH1 THR 624 HA 0.16 0.52 0.78 -0.75 4.39 5.09 2b0oH1 THR 624 HB 0.08 0.08 0.19 -0.04 4.32 4.63 2b0oH1 THR 624 HG23 0.15 0.07 -0.03 -0.04 1.22 1.37 2b0oH1 ALA 625 H -0.21 0.40 0.14 -0.55 8.40 8.19 2b0oH1 ALA 625 HA -0.60 0.07 0.45 -0.75 4.34 3.50 2b0oH1 ALA 625 HB3 -0.16 0.04 -0.02 -0.04 1.41 1.23 2b0oH1 LEU 626 H -0.01 0.17 -0.19 -0.55 8.37 7.79 2b0oH1 LEU 626 HA -0.01 0.10 0.41 -0.75 4.35 4.10 2b0oH1 LEU 626 HB2 -0.02 0.04 0.05 -0.04 1.64 1.67 2b0oH1 LEU 626 HB3 -0.13 -0.01 -0.12 -0.04 1.64 1.34 2b0oH1 LEU 626 HG -0.03 0.04 -0.16 -0.04 1.64 1.45 2b0oH1 LEU 626 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.70 2b0oH1 LEU 626 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 2b0oH1 HIS 627 H 0.16 0.09 -0.19 -0.55 8.41 7.94 2b0oH1 HIS 627 HA 0.05 -0.01 0.50 -0.75 4.63 4.42 2b0oH1 HIS 627 HB2 0.16 0.17 0.06 -0.04 3.26 3.62 2b0oH1 HIS 627 HB3 0.11 0.03 -0.07 -0.04 3.20 3.23 2b0oH1 HIS 627 HD2 0.04 0.01 -0.26 -0.04 6.97 6.72 2b0oH1 HIS 627 HE1 0.03 0.15 -0.20 -0.04 7.75 7.68 2b0oH1 TYR 628 H 0.33 0.51 -0.23 -0.55 8.29 8.34 2b0oH1 TYR 628 HA 0.17 0.04 0.47 -0.75 4.56 4.48 2b0oH1 TYR 628 HB2 -0.06 0.03 0.11 -0.04 3.06 3.10 2b0oH1 TYR 628 HB3 0.13 0.04 -0.12 -0.04 2.98 2.99 2b0oH1 TYR 628 HD2 0.12 0.03 -0.08 -0.04 7.15 7.17 2b0oH1 TYR 628 HE2 0.16 -0.02 -0.10 -0.04 6.85 6.85 2b0oH1 ALA 629 H 0.13 0.48 -0.23 -0.55 8.40 8.24 2b0oH1 ALA 629 HA 0.11 0.10 0.35 -0.75 4.34 4.14 2b0oH1 ALA 629 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 2b0oH1 ALA 630 H 0.06 0.38 -0.29 -0.55 8.40 8.00 2b0oH1 ALA 630 HA 0.06 -0.02 0.54 -0.75 4.34 4.16 2b0oH1 ALA 630 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2b0oH1 LEU 631 H 0.02 0.56 -0.08 -0.55 8.37 8.33 2b0oH1 LEU 631 HA -0.10 0.01 0.33 -0.75 4.35 3.84 2b0oH1 LEU 631 HB2 -0.13 0.16 0.16 -0.04 1.64 1.79 2b0oH1 LEU 631 HB3 -0.68 0.08 0.04 -0.04 1.64 1.04 2b0oH1 LEU 631 HG -0.18 -0.07 -0.02 -0.04 1.64 1.34 2b0oH1 LEU 631 HD13 -0.57 -0.01 -0.06 -0.04 0.93 0.24 2b0oH1 LEU 631 HD23 -0.31 0.00 0.01 -0.04 0.89 0.55 2b0oH1 TYR 632 H 0.04 0.53 -0.24 -0.55 8.29 8.06 2b0oH1 TYR 632 HA -0.02 0.16 0.68 -0.75 4.56 4.62 2b0oH1 TYR 632 HB2 -0.03 0.04 -0.01 -0.04 3.06 3.01 2b0oH1 TYR 632 HB3 -0.04 0.08 0.14 -0.04 2.98 3.12 2b0oH1 TYR 632 HD2 -0.11 0.08 0.02 -0.04 7.15 7.10 2b0oH1 TYR 632 HE2 -0.65 -0.05 -0.03 -0.04 6.85 6.07 2b0oH1 ASN 633 H -0.08 0.22 -0.63 -0.55 8.53 7.49 2b0oH1 ASN 633 HA -0.29 -0.09 0.32 -0.75 4.76 3.95 2b0oH1 ASN 633 HB2 -1.25 0.07 -0.13 -0.04 2.88 1.53 2b0oH1 ASN 633 HB3 -0.27 0.16 0.02 -0.04 2.79 2.66 2b0oH1 ASN 633 HD21 -0.11 -0.10 0.07 -0.04 7.03 6.85 2b0oH1 ASN 633 HD22 -0.17 0.08 0.05 -0.04 7.74 7.65 2b0oH1 GLN 634 H -0.02 0.73 0.03 -0.55 8.47 8.67 2b0oH1 GLN 634 HA -0.02 0.23 0.85 -0.75 4.36 4.67 2b0oH1 GLN 634 HB2 0.04 -0.11 0.19 -0.04 2.15 2.23 2b0oH1 GLN 634 HB3 0.01 -0.18 0.11 -0.04 2.02 1.92 2b0oH1 GLN 634 HG2 0.07 0.05 -0.49 -0.04 2.40 1.99 2b0oH1 GLN 634 HG3 0.06 0.12 -0.10 -0.04 2.39 2.42 2b0oH1 GLN 634 HE21 -0.01 0.27 0.00 -0.04 6.97 7.18 2b0oH1 GLN 634 HE22 -0.01 0.16 0.02 -0.04 7.69 7.82 2b0oH1 PRO 635 HA -0.00 0.06 0.32 -0.51 4.44 4.30 2b0oH1 PRO 635 HB2 -0.01 0.06 -0.10 -0.04 2.28 2.19 2b0oH1 PRO 635 HB3 -0.01 -0.03 -0.11 -0.04 2.02 1.83 2b0oH1 PRO 635 HG2 -0.01 0.05 0.03 -0.04 2.03 2.05 2b0oH1 PRO 635 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.97 2b0oH1 PRO 635 HD2 -0.03 0.22 0.12 -0.04 3.68 3.96 2b0oH1 PRO 635 HD3 -0.06 0.17 -0.37 -0.04 3.65 3.35 2b0oH1 ASP 636 H -0.01 0.21 -0.21 -0.55 8.40 7.84 2b0oH1 ASP 636 HA -0.00 0.10 0.42 -0.75 4.63 4.40 2b0oH1 ASP 636 HB2 -0.00 0.04 -0.02 -0.04 2.71 2.68 2b0oH1 ASP 636 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.69 2b0oH1 CYS 637 H 0.00 0.16 -0.28 -0.55 8.50 7.83 2b0oH1 CYS 637 HA 0.00 0.07 0.41 -0.75 4.58 4.31 2b0oH1 CYS 637 HB2 0.01 0.16 0.13 -0.04 2.97 3.23 2b0oH1 CYS 637 HB3 0.01 -0.01 -0.03 -0.04 2.97 2.90 2b0oH1 LEU 638 H 0.00 0.50 -0.17 -0.55 8.37 8.15 2b0oH1 LEU 638 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 2b0oH1 LEU 638 HB2 0.00 0.14 0.04 -0.04 1.64 1.79 2b0oH1 LEU 638 HB3 -0.00 0.11 0.02 -0.04 1.64 1.72 2b0oH1 LEU 638 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 2b0oH1 LEU 638 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2b0oH1 LEU 638 HD23 0.01 0.01 -0.13 -0.04 0.89 0.73 2b0oH1 LYS 639 H -0.00 0.55 -0.15 -0.55 8.42 8.26 2b0oH1 LYS 639 HA -0.01 0.01 0.49 -0.75 4.32 4.07 2b0oH1 LYS 639 HB2 -0.00 0.14 0.10 -0.04 1.87 2.06 2b0oH1 LYS 639 HB3 -0.00 -0.04 0.00 -0.04 1.79 1.71 2b0oH1 LYS 639 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 2b0oH1 LYS 639 HG3 -0.00 0.21 0.09 -0.04 1.46 1.72 2b0oH1 LYS 639 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 2b0oH1 LYS 639 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2b0oH1 LYS 639 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2b0oH1 LYS 639 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2b0oH1 LEU 640 H -0.00 0.44 -0.30 -0.55 8.37 7.97 2b0oH1 LEU 640 HA -0.01 0.03 0.44 -0.75 4.35 4.05 2b0oH1 LEU 640 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 2b0oH1 LEU 640 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2b0oH1 LEU 640 HG -0.00 0.17 0.03 -0.04 1.64 1.80 2b0oH1 LEU 640 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2b0oH1 LEU 640 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2b0oH1 LEU 641 H -0.01 0.53 -0.15 -0.55 8.37 8.20 2b0oH1 LEU 641 HA -0.02 0.07 0.37 -0.75 4.35 4.01 2b0oH1 LEU 641 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 2b0oH1 LEU 641 HB3 -0.02 -0.10 -0.07 -0.04 1.64 1.42 2b0oH1 LEU 641 HG -0.01 0.13 -0.08 -0.04 1.64 1.64 2b0oH1 LEU 641 HD13 -0.01 -0.05 -0.32 -0.04 0.93 0.51 2b0oH1 LEU 641 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 2b0oH1 LEU 642 H -0.01 0.61 -0.07 -0.55 8.37 8.35 2b0oH1 LEU 642 HA -0.02 0.03 0.40 -0.75 4.35 4.01 2b0oH1 LEU 642 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 2b0oH1 LEU 642 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 2b0oH1 LEU 642 HG -0.01 -0.01 -0.00 -0.04 1.64 1.58 2b0oH1 LEU 642 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2b0oH1 LEU 642 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.67 2b0oH1 LYS 643 H -0.02 0.60 -0.13 -0.55 8.42 8.31 2b0oH1 LYS 643 HA -0.02 0.00 0.49 -0.75 4.32 4.04 2b0oH1 LYS 643 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 2b0oH1 LYS 643 HB3 -0.02 0.08 0.07 -0.04 1.79 1.89 2b0oH1 LYS 643 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.35 2b0oH1 LYS 643 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.42 2b0oH1 LYS 643 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2b0oH1 LYS 643 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2b0oH1 LYS 643 HE2 -0.01 -0.12 -0.04 -0.04 2.99 2.79 2b0oH1 LYS 643 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2b0oH1 GLY 644 H -0.03 0.51 -0.28 -0.55 8.43 8.09 2b0oH1 GLY 644 HA2 -0.05 0.04 0.43 -0.51 4.01 3.92 2b0oH1 GLY 644 HA3 -0.04 -0.03 0.29 -0.51 4.01 3.72 2b0oH1 ARG 645 H -0.03 0.36 -0.71 -0.55 8.46 7.53 2b0oH1 ARG 645 HA -0.04 0.07 0.25 -0.75 4.34 3.87 2b0oH1 ARG 645 HB2 -0.05 0.15 0.18 -0.04 1.90 2.14 2b0oH1 ARG 645 HB3 -0.05 -0.11 0.14 -0.04 1.80 1.74 2b0oH1 ARG 645 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 2b0oH1 ARG 645 HG3 -0.04 0.05 -0.47 -0.04 1.67 1.17 2b0oH1 ARG 645 HD2 -0.05 -0.07 -0.02 -0.04 3.22 3.03 2b0oH1 ARG 645 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2b0oH1 ALA 646 H -0.03 0.50 -0.12 -0.55 8.40 8.20 2b0oH1 ALA 646 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 2b0oH1 ALA 646 HB3 -0.02 -0.04 -0.15 -0.04 1.41 1.16 2b0oH1 LEU 647 H -0.01 0.09 0.12 -0.55 8.37 8.02 2b0oH1 LEU 647 HA -0.02 0.18 0.73 -0.75 4.35 4.48 2b0oH1 LEU 647 HB2 0.01 -0.04 0.18 -0.04 1.64 1.75 2b0oH1 LEU 647 HB3 -0.00 -0.09 0.03 -0.04 1.64 1.53 2b0oH1 LEU 647 HG -0.02 0.07 0.06 -0.04 1.64 1.70 2b0oH1 LEU 647 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 2b0oH1 LEU 647 HD23 -0.04 0.03 0.00 -0.04 0.89 0.85 2b0oH1 VAL 648 H -0.01 0.24 0.16 -0.55 8.24 8.08 2b0oH1 VAL 648 HA -0.03 0.04 0.22 -0.75 4.13 3.62 2b0oH1 VAL 648 HB 0.00 0.11 0.05 -0.04 2.12 2.25 2b0oH1 VAL 648 HG13 0.05 0.00 -0.07 -0.04 0.97 0.91 2b0oH1 VAL 648 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.91 2b0oH1 GLY 649 H 0.02 0.10 -0.13 -0.55 8.43 7.87 2b0oH1 GLY 649 HA2 0.03 0.10 0.35 -0.51 4.01 3.98 2b0oH1 GLY 649 HA3 0.05 0.04 0.28 -0.51 4.01 3.87 2b0oH1 THR 650 H 0.03 0.15 -0.35 -0.55 8.28 7.57 2b0oH1 THR 650 HA 0.07 0.03 0.40 -0.75 4.39 4.13 2b0oH1 THR 650 HB 0.13 -0.04 0.07 -0.04 4.32 4.44 2b0oH1 THR 650 HG23 0.11 0.04 -0.06 -0.04 1.22 1.26 2b0oH1 VAL 651 H 0.07 0.12 0.16 -0.55 8.24 8.04 2b0oH1 VAL 651 HA 0.21 0.28 0.79 -0.75 4.13 4.65 2b0oH1 VAL 651 HB 0.06 -0.18 -0.28 -0.04 2.12 1.67 2b0oH1 VAL 651 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 2b0oH1 VAL 651 HG23 0.03 0.03 -0.10 -0.04 0.95 0.87 2b0oH1 ASN 652 H 0.04 0.27 0.16 -0.55 8.53 8.45 2b0oH1 ASN 652 HA -0.13 0.32 0.59 -0.75 4.76 4.79 2b0oH1 ASN 652 HB2 -0.14 0.14 0.04 -0.04 2.88 2.88 2b0oH1 ASN 652 HB3 -0.56 0.01 -0.13 -0.04 2.79 2.07 2b0oH1 ASN 652 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 2b0oH1 ASN 652 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.62 2b0oH1 GLU 653 H -0.04 0.70 0.28 -0.55 8.60 8.99 2b0oH1 GLU 653 HA -0.01 0.11 0.40 -0.75 4.29 4.04 2b0oH1 GLU 653 HB2 -0.00 0.01 0.13 -0.04 2.09 2.18 2b0oH1 GLU 653 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.03 2b0oH1 GLU 653 HG2 -0.01 -0.05 -0.24 -0.04 2.34 1.99 2b0oH1 GLU 653 HG3 -0.00 0.09 0.00 -0.04 2.34 2.39 2b0oH1 ALA 654 H -0.01 0.03 -0.28 -0.55 8.40 7.59 2b0oH1 ALA 654 HA 0.00 0.19 0.53 -0.75 4.34 4.30 2b0oH1 ALA 654 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2b0oH1 GLY 655 H 0.01 0.42 -0.46 -0.55 8.43 7.86 2b0oH1 GLY 655 HA2 0.02 0.08 0.20 -0.51 4.01 3.80 2b0oH1 GLY 655 HA3 0.01 0.13 0.49 -0.51 4.01 4.13 2b0oH1 GLU 656 H 0.04 -0.04 -0.12 -0.55 8.60 7.93 2b0oH1 GLU 656 HA 0.04 0.16 0.79 -0.75 4.29 4.54 2b0oH1 GLU 656 HB2 0.10 -0.06 0.00 -0.04 2.09 2.08 2b0oH1 GLU 656 HB3 0.05 0.02 -0.04 -0.04 1.99 1.99 2b0oH1 GLU 656 HG2 0.01 0.09 -0.18 -0.04 2.34 2.22 2b0oH1 GLU 656 HG3 0.02 -0.07 -0.28 -0.04 2.34 1.97 2b0oH1 THR 657 H 0.05 0.11 0.14 -0.55 8.28 8.03 2b0oH1 THR 657 HA 0.11 0.55 0.75 -0.75 4.39 5.04 2b0oH1 THR 657 HB -0.04 0.10 0.16 -0.04 4.32 4.50 2b0oH1 THR 657 HG23 0.03 0.07 -0.14 -0.04 1.22 1.14 2b0oH1 ALA 658 H -0.34 0.35 0.11 -0.55 8.40 7.97 2b0oH1 ALA 658 HA -0.19 0.07 0.38 -0.75 4.34 3.85 2b0oH1 ALA 658 HB3 -0.21 0.03 -0.08 -0.04 1.41 1.10 2b0oH1 LEU 659 H -0.07 0.15 -0.19 -0.55 8.37 7.71 2b0oH1 LEU 659 HA -0.02 0.06 0.30 -0.75 4.35 3.94 2b0oH1 LEU 659 HB2 -0.02 0.05 0.02 -0.04 1.64 1.64 2b0oH1 LEU 659 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.60 2b0oH1 LEU 659 HG -0.02 0.01 -0.21 -0.04 1.64 1.39 2b0oH1 LEU 659 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2b0oH1 LEU 659 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 2b0oH1 ASP 660 H -0.02 0.04 -0.18 -0.55 8.40 7.70 2b0oH1 ASP 660 HA -0.02 0.05 0.42 -0.75 4.63 4.33 2b0oH1 ASP 660 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 2b0oH1 ASP 660 HB3 -0.00 0.06 -0.04 -0.04 2.70 2.67 2b0oH1 ILE 661 H -0.00 0.41 -0.32 -0.55 8.25 7.79 2b0oH1 ILE 661 HA -0.05 0.05 0.43 -0.75 4.18 3.85 2b0oH1 ILE 661 HB 0.01 0.06 0.05 -0.04 1.89 1.96 2b0oH1 ILE 661 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.40 2b0oH1 ILE 661 HG13 0.09 0.16 -0.05 -0.04 1.21 1.37 2b0oH1 ILE 661 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 2b0oH1 ILE 661 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.92 2b0oH1 ALA 662 H -0.02 0.56 -0.05 -0.55 8.40 8.34 2b0oH1 ALA 662 HA -0.00 0.08 0.46 -0.75 4.34 4.12 2b0oH1 ALA 662 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2b0oH1 ARG 663 H -0.04 0.62 -0.16 -0.55 8.46 8.33 2b0oH1 ARG 663 HA -0.03 -0.03 0.33 -0.75 4.34 3.86 2b0oH1 ARG 663 HB2 -0.04 0.11 0.15 -0.04 1.90 2.08 2b0oH1 ARG 663 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 2b0oH1 ARG 663 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2b0oH1 ARG 663 HG3 -0.02 0.17 -0.02 -0.04 1.67 1.76 2b0oH1 ARG 663 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.04 2b0oH1 ARG 663 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2b0oH1 LYS 664 H -0.12 0.50 -0.10 -0.55 8.42 8.15 2b0oH1 LYS 664 HA -0.17 0.05 0.43 -0.75 4.32 3.87 2b0oH1 LYS 664 HB2 -0.11 -0.04 0.11 -0.04 1.87 1.79 2b0oH1 LYS 664 HB3 -0.09 0.03 0.13 -0.04 1.79 1.82 2b0oH1 LYS 664 HG2 -0.11 0.06 0.12 -0.04 1.46 1.48 2b0oH1 LYS 664 HG3 -0.18 0.06 -0.25 -0.04 1.46 1.04 2b0oH1 LYS 664 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 2b0oH1 LYS 664 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 2b0oH1 LYS 664 HE2 -0.10 0.02 -0.06 -0.04 2.99 2.81 2b0oH1 LYS 664 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 2b0oH1 LYS 665 H -0.33 0.40 -0.33 -0.55 8.42 7.61 2b0oH1 LYS 665 HA -0.50 0.16 0.82 -0.75 4.32 4.05 2b0oH1 LYS 665 HB2 -0.82 0.02 0.09 -0.04 1.87 1.12 2b0oH1 LYS 665 HB3 -1.01 -0.03 0.14 -0.04 1.79 0.85 2b0oH1 LYS 665 HG2 -0.27 -0.04 -0.08 -0.04 1.46 1.04 2b0oH1 LYS 665 HG3 -0.26 0.13 0.01 -0.04 1.46 1.30 2b0oH1 LYS 665 HD2 -0.16 -0.09 0.02 -0.04 1.69 1.42 2b0oH1 LYS 665 HD3 -0.23 0.10 0.07 -0.04 1.68 1.57 2b0oH1 LYS 665 HE2 -0.16 -0.03 0.02 -0.04 2.99 2.78 2b0oH1 LYS 665 HE3 -0.12 -0.05 0.03 -0.04 2.99 2.80 2b0oH1 HIS 666 H -0.43 0.36 -0.44 -0.55 8.41 7.35 2b0oH1 HIS 666 HA -0.03 0.01 0.28 -0.75 4.63 4.14 2b0oH1 HIS 666 HB2 -0.01 0.08 0.16 -0.04 3.26 3.46 2b0oH1 HIS 666 HB3 -0.01 -0.10 0.16 -0.04 3.20 3.21 2b0oH1 HIS 666 HD2 -0.04 0.01 -0.14 -0.04 6.97 6.76 2b0oH1 HIS 666 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.63 2b0oH1 HIS 667 H -0.12 0.53 -0.21 -0.55 8.41 8.06 2b0oH1 HIS 667 HA 0.02 0.12 0.80 -0.75 4.63 4.81 2b0oH1 HIS 667 HB2 -0.03 -0.04 0.25 -0.04 3.26 3.41 2b0oH1 HIS 667 HB3 -0.01 -0.18 0.14 -0.04 3.20 3.11 2b0oH1 HIS 667 HD2 0.01 0.04 -0.14 -0.04 6.97 6.83 2b0oH1 HIS 667 HE1 -0.09 0.29 -0.00 -0.04 7.75 7.90 2b0oH1 LYS 668 H 0.10 0.38 0.06 -0.55 8.42 8.40 2b0oH1 LYS 668 HA 0.05 0.07 -0.03 -0.75 4.32 3.66 2b0oH1 LYS 668 HB2 0.06 0.13 0.02 -0.04 1.87 2.03 2b0oH1 LYS 668 HB3 0.04 -0.01 0.07 -0.04 1.79 1.86 2b0oH1 LYS 668 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 2b0oH1 LYS 668 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.18 2b0oH1 LYS 668 HD2 0.03 -0.11 0.01 -0.04 1.69 1.58 2b0oH1 LYS 668 HD3 0.03 0.06 -0.04 -0.04 1.68 1.69 2b0oH1 LYS 668 HE2 0.02 0.04 -0.03 -0.04 2.99 2.97 2b0oH1 LYS 668 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2b0oH1 GLU 669 H 0.04 0.15 -0.01 -0.55 8.60 8.24 2b0oH1 GLU 669 HA 0.02 0.10 0.51 -0.75 4.29 4.16 2b0oH1 GLU 669 HB2 0.01 0.05 0.11 -0.04 2.09 2.23 2b0oH1 GLU 669 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2b0oH1 GLU 669 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.14 2b0oH1 GLU 669 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2b0oH1 CYS 670 H 0.04 0.12 -0.34 -0.55 8.50 7.77 2b0oH1 CYS 670 HA 0.01 0.02 0.40 -0.75 4.58 4.26 2b0oH1 CYS 670 HB2 0.08 0.22 0.10 -0.04 2.97 3.33 2b0oH1 CYS 670 HB3 0.03 -0.03 -0.08 -0.04 2.97 2.86 2b0oH1 GLU 671 H 0.04 0.59 -0.06 -0.55 8.60 8.62 2b0oH1 GLU 671 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 2b0oH1 GLU 671 HB2 0.02 0.09 -0.07 -0.04 2.09 2.08 2b0oH1 GLU 671 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 2b0oH1 GLU 671 HG2 0.01 -0.11 -0.34 -0.04 2.34 1.85 2b0oH1 GLU 671 HG3 0.04 0.41 -0.18 -0.04 2.34 2.57 2b0oH1 GLU 672 H 0.02 0.59 -0.21 -0.55 8.60 8.45 2b0oH1 GLU 672 HA 0.01 0.02 0.47 -0.75 4.29 4.03 2b0oH1 GLU 672 HB2 0.01 0.11 0.19 -0.04 2.09 2.35 2b0oH1 GLU 672 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 2b0oH1 GLU 672 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2b0oH1 GLU 672 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2b0oH1 LEU 673 H 0.01 0.49 -0.09 -0.55 8.37 8.23 2b0oH1 LEU 673 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2b0oH1 LEU 673 HB2 0.00 0.11 0.13 -0.04 1.64 1.84 2b0oH1 LEU 673 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 2b0oH1 LEU 673 HG 0.00 0.12 0.08 -0.04 1.64 1.80 2b0oH1 LEU 673 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 2b0oH1 LEU 673 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2b0oH1 LEU 674 H 0.00 0.54 -0.19 -0.55 8.37 8.17 2b0oH1 LEU 674 HA -0.00 0.03 0.46 -0.75 4.35 4.08 2b0oH1 LEU 674 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 2b0oH1 LEU 674 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.49 2b0oH1 LEU 674 HG -0.01 0.05 -0.06 -0.04 1.64 1.59 2b0oH1 LEU 674 HD13 -0.02 -0.04 -0.35 -0.04 0.93 0.48 2b0oH1 LEU 674 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 2b0oH1 GLU 675 H 0.00 0.75 -0.06 -0.55 8.60 8.74 2b0oH1 GLU 675 HA 0.00 -0.00 0.50 -0.75 4.29 4.03 2b0oH1 GLU 675 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 2b0oH1 GLU 675 HB3 0.00 -0.04 -0.08 -0.04 1.99 1.84 2b0oH1 GLU 675 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 2b0oH1 GLU 675 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 2b0oH1 GLN 676 H 0.01 0.61 -0.12 -0.55 8.47 8.43 2b0oH1 GLN 676 HA 0.02 0.02 0.44 -0.75 4.36 4.08 2b0oH1 GLN 676 HB2 0.01 0.09 0.12 -0.04 2.15 2.33 2b0oH1 GLN 676 HB3 0.01 -0.04 0.01 -0.04 2.02 1.97 2b0oH1 GLN 676 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2b0oH1 GLN 676 HG3 0.01 0.17 0.08 -0.04 2.39 2.60 2b0oH1 GLN 676 HE21 0.01 -0.05 -0.13 -0.04 6.97 6.76 2b0oH1 GLN 676 HE22 0.01 0.03 -0.45 -0.04 7.69 7.24 2b0oH1 ALA 677 H 0.01 0.51 -0.13 -0.55 8.40 8.24 2b0oH1 ALA 677 HA 0.02 0.04 0.48 -0.75 4.34 4.12 2b0oH1 ALA 677 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2b0oH1 GLN 678 H 0.03 0.54 -0.12 -0.55 8.47 8.37 2b0oH1 GLN 678 HA 0.12 -0.02 0.45 -0.75 4.36 4.16 2b0oH1 GLN 678 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 2b0oH1 GLN 678 HB3 0.03 0.12 0.13 -0.04 2.02 2.26 2b0oH1 GLN 678 HG2 0.02 0.03 -0.13 -0.04 2.40 2.28 2b0oH1 GLN 678 HG3 0.16 -0.06 0.03 -0.04 2.39 2.48 2b0oH1 GLN 678 HE21 -0.00 -0.08 -0.04 -0.04 6.97 6.80 2b0oH1 GLN 678 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 2b0oH1 ALA 679 H 0.05 0.54 -0.16 -0.55 8.40 8.29 2b0oH1 ALA 679 HA 0.10 0.03 0.58 -0.75 4.34 4.30 2b0oH1 ALA 679 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2b0oH1 GLY 680 H 0.05 0.59 -0.09 -0.55 8.43 8.44 2b0oH1 GLY 680 HA2 0.05 -0.01 0.47 -0.51 4.01 4.01 2b0oH1 GLY 680 HA3 0.03 0.06 0.33 -0.51 4.01 3.93 2b0oH1 THR 681 H 0.07 0.54 -0.09 -0.55 8.28 8.25 2b0oH1 THR 681 HA -0.04 0.01 0.38 -0.75 4.39 3.98 2b0oH1 THR 681 HB 0.14 0.14 0.17 -0.04 4.32 4.73 2b0oH1 THR 681 HG23 -0.26 -0.03 -0.03 -0.04 1.22 0.86 2b0oH1 PHE 682 H 0.30 0.36 -0.28 -0.55 8.34 8.17 2b0oH1 PHE 682 HA 0.04 0.13 0.65 -0.75 4.62 4.67 2b0oH1 PHE 682 HB2 0.01 0.06 0.15 -0.04 3.15 3.33 2b0oH1 PHE 682 HB3 0.00 -0.05 0.17 -0.04 3.06 3.14 2b0oH1 PHE 682 HD2 0.00 0.19 0.07 -0.04 7.28 7.50 2b0oH1 PHE 682 HE2 -0.01 -0.05 -0.01 -0.04 7.38 7.27 2b0oH1 PHE 682 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.21 2b0oH1 ALA 683 H 0.09 0.45 -0.53 -0.55 8.40 7.87 2b0oH1 ALA 683 HA 0.07 0.01 0.56 -0.75 4.34 4.23 2b0oH1 ALA 683 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2b0oH1 PHE 684 H 0.13 0.26 -0.23 -0.55 8.34 7.95 2b0oH1 PHE 684 HA -0.03 0.10 0.71 -0.75 4.62 4.64 2b0oH1 PHE 684 HB2 -0.06 -0.03 0.07 -0.04 3.15 3.09 2b0oH1 PHE 684 HB3 -0.11 0.08 0.15 -0.04 3.06 3.15 2b0oH1 PHE 684 HD2 -0.06 -0.03 -0.06 -0.04 7.28 7.08 2b0oH1 PHE 684 HE2 -0.03 -0.07 0.01 -0.04 7.38 7.25 2b0oH1 PHE 684 HZ -0.01 -0.07 0.01 -0.04 7.32 7.21 2b0oH1 PRO 685 HA -0.26 0.12 0.31 -0.51 4.44 4.10 2b0oH1 PRO 685 HB2 -0.54 -0.08 -0.04 -0.04 2.28 1.58 2b0oH1 PRO 685 HB3 -0.26 0.04 0.03 -0.04 2.02 1.79 2b0oH1 PRO 685 HG2 -0.32 -0.03 0.08 -0.04 2.03 1.73 2b0oH1 PRO 685 HG3 -0.17 0.04 0.08 -0.04 2.03 1.95 2b0oH1 PRO 685 HD2 -1.09 0.04 0.20 -0.04 3.68 2.80 2b0oH1 PRO 685 HD3 -0.28 0.25 0.29 -0.04 3.65 3.87 2b0oH1 LEU 686 H -0.26 0.21 0.06 -0.55 8.37 7.84 2b0oH1 LEU 686 HA -0.13 0.13 0.62 -0.75 4.35 4.21 2b0oH1 LEU 686 HB2 -0.04 0.13 -0.01 -0.04 1.64 1.68 2b0oH1 LEU 686 HB3 -0.06 -0.01 0.16 -0.04 1.64 1.70 2b0oH1 LEU 686 HG -0.03 -0.07 -0.15 -0.04 1.64 1.36 2b0oH1 LEU 686 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2b0oH1 LEU 686 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 2b0oH1 HIS 687 H -0.11 0.17 0.00 -0.55 8.41 7.92 2b0oH1 HIS 687 HA 0.04 0.11 0.71 -0.75 4.63 4.74 2b0oH1 HIS 687 HB2 0.04 -0.03 0.11 -0.04 3.26 3.34 2b0oH1 HIS 687 HB3 0.03 0.03 -0.02 -0.04 3.20 3.20 2b0oH1 HIS 687 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.90 2b0oH1 HIS 687 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.69 2b0oH1 VAL 688 H 0.15 0.21 0.11 -0.55 8.24 8.17 2b0oH1 VAL 688 HA 0.32 0.07 0.61 -0.75 4.13 4.38 2b0oH1 VAL 688 HB 0.14 0.02 0.23 -0.04 2.12 2.47 2b0oH1 VAL 688 HG13 0.12 0.00 0.03 -0.04 0.97 1.09 2b0oH1 VAL 688 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 2b0oH1 ASP 689 H 0.09 0.42 -0.04 -0.55 8.40 8.31 2b0oH1 ASP 689 HA 0.07 0.27 0.85 -0.75 4.63 5.06 2b0oH1 ASP 689 HB2 -0.05 0.06 0.08 -0.04 2.71 2.76 2b0oH1 ASP 689 HB3 0.02 0.01 -0.08 -0.04 2.70 2.61 2b0oH1 TYR 690 H -1.45 0.10 0.04 -0.55 8.29 6.43 2b0oH1 TYR 690 HA -2.74 -0.00 0.30 -0.75 4.56 1.37 2b0oH1 TYR 690 HB2 -0.37 0.28 -0.08 -0.04 3.06 2.85 2b0oH1 TYR 690 HB3 -0.49 -0.00 0.18 -0.04 2.98 2.63 2b0oH1 TYR 690 HD2 -0.08 0.01 -0.24 -0.04 7.15 6.80 2b0oH1 TYR 690 HE2 0.14 0.04 -0.04 -0.04 6.85 6.95 2b0oH1 SER 691 H -0.59 -0.01 -0.35 -0.55 8.46 6.96 2b0oH1 SER 691 HA -0.19 0.19 0.45 -0.75 4.49 4.19 2b0oH1 SER 691 HB2 -0.03 0.05 0.04 -0.04 3.95 3.97 2b0oH1 SER 691 HB3 -0.09 0.02 0.03 -0.04 3.93 3.85 2b0oH1 TRP 692 H -0.27 -0.02 -0.22 -0.55 7.97 6.91 2b0oH1 TRP 692 HA 0.02 0.08 0.33 -0.75 4.62 4.30 2b0oH1 TRP 692 HB2 0.00 0.03 0.06 -0.04 3.23 3.28 2b0oH1 TRP 692 HB3 -0.01 -0.00 0.06 -0.04 3.23 3.24 2b0oH1 TRP 692 HD1 0.02 0.03 -0.27 -0.04 7.22 6.96 2b0oH1 TRP 692 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.13 2b0oH1 TRP 692 HE3 -0.04 0.06 0.05 -0.04 7.59 7.61 2b0oH1 TRP 692 HZ2 -0.89 0.08 -0.00 -0.04 7.44 6.58 2b0oH1 TRP 692 HZ3 -0.09 0.23 0.15 -0.04 7.13 7.38 2b0oH1 TRP 692 HH2 -0.40 0.03 0.06 -0.04 7.19 6.84 2b0oH1 VAL 693 H -0.44 0.39 -0.73 -0.55 8.24 6.91 2b0oH1 VAL 693 HA 0.08 0.04 0.73 -0.75 4.13 4.22 2b0oH1 VAL 693 HB -0.14 0.15 0.16 -0.04 2.12 2.25 2b0oH1 VAL 693 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2b0oH1 VAL 693 HG23 -0.06 -0.05 -0.03 -0.04 0.95 0.77 2b0oH1 ILE 694 H 0.05 0.15 0.08 -0.55 8.25 7.98 2b0oH1 ILE 694 HA 0.00 0.20 0.39 -0.75 4.18 4.02 2b0oH1 ILE 694 HB 0.05 0.01 0.10 -0.04 1.89 2.00 2b0oH1 ILE 694 HG12 0.05 0.01 -0.02 -0.04 1.49 1.48 2b0oH1 ILE 694 HG13 0.03 -0.02 -0.01 -0.04 1.21 1.16 2b0oH1 ILE 694 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 2b0oH1 ILE 694 HD13 0.03 0.03 -0.28 -0.04 0.88 0.62