============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 1 0.900 17.803 -0.866 -0.908 -99.200 -91.000 PHE 4 1.000 13.056 -1.677 6.148 -99.200 -91.000 TYR 30 0.840 8.759 -2.982 -1.300 -99.200 -91.000 TRP 33 1.040 1.780 -4.189 -6.155 -99.200 -91.000 TRP6 33 1.020 0.375 -2.984 -4.680 -99.200 -91.000 PHE 40 1.000 7.833 6.735 2.942 -99.200 -91.000 TYR 43 0.840 12.641 11.210 -4.413 -99.200 -91.000 PHE 45 1.000 12.033 3.909 4.364 -99.200 -91.000 HIS 77 0.900 -2.814 -8.744 14.207 -99.200 -91.000 PHE 88 1.000 7.322 4.973 12.958 -99.200 -91.000 PHE 89 1.000 4.274 -2.484 16.162 -99.200 -91.000 HIS 96 0.900 2.514 4.351 21.605 -99.200 -91.000 PHE 104 1.000 8.156 11.044 -0.454 -99.200 -91.000 PHE 110 1.000 10.367 8.004 8.178 -99.200 -91.000 HIS 113 0.900 5.601 10.436 12.065 -99.200 -91.000 HIS 120 0.900 14.035 5.677 20.903 -99.200 -91.000 HIS 121 0.900 16.917 7.852 23.367 -99.200 -91.000 HIS 122 0.900 15.526 0.454 28.138 -99.200 -91.000 HIS 123 0.900 17.598 7.915 30.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fwfA1 HIS 428 HA 0.06 -0.13 0.16 -0.75 4.63 3.97 2fwfA1 HIS 428 HB2 0.01 -0.05 0.03 -0.04 3.26 3.22 2fwfA1 HIS 428 HB3 0.02 0.14 -0.10 -0.04 3.20 3.22 2fwfA1 HIS 428 HD2 0.04 0.02 -0.02 -0.04 6.97 6.96 2fwfA1 HIS 428 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2fwfA1 LEU 429 H -0.06 -0.01 0.02 -0.55 8.37 7.77 2fwfA1 LEU 429 HA -0.15 0.13 0.59 -0.75 4.35 4.16 2fwfA1 LEU 429 HB2 -0.71 -0.11 -0.06 -0.04 1.64 0.71 2fwfA1 LEU 429 HB3 -0.66 0.05 -0.06 -0.04 1.64 0.93 2fwfA1 LEU 429 HG -0.15 0.05 0.04 -0.04 1.64 1.53 2fwfA1 LEU 429 HD13 -0.72 -0.02 -0.06 -0.04 0.93 0.09 2fwfA1 LEU 429 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 2fwfA1 ASN 430 H -0.22 0.19 0.07 -0.55 8.53 8.03 2fwfA1 ASN 430 HA -0.05 0.12 0.82 -0.75 4.76 4.91 2fwfA1 ASN 430 HB2 -0.10 0.02 0.20 -0.04 2.88 2.96 2fwfA1 ASN 430 HB3 -0.05 0.00 0.04 -0.04 2.79 2.74 2fwfA1 ASN 430 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.96 2fwfA1 ASN 430 HD22 -0.05 0.01 0.04 -0.04 7.74 7.70 2fwfA1 PHE 431 H 0.09 0.19 -0.01 -0.55 8.34 8.05 2fwfA1 PHE 431 HA -0.07 0.26 0.63 -0.75 4.62 4.69 2fwfA1 PHE 431 HB2 -0.07 -0.05 -0.08 -0.04 3.15 2.91 2fwfA1 PHE 431 HB3 -0.08 -0.02 -0.30 -0.04 3.06 2.62 2fwfA1 PHE 431 HD2 -0.10 0.04 -0.36 -0.04 7.28 6.81 2fwfA1 PHE 431 HE2 -0.24 0.00 -0.11 -0.04 7.38 7.00 2fwfA1 PHE 431 HZ -0.82 -0.02 -0.10 -0.04 7.32 6.33 2fwfA1 THR 432 H 0.11 0.76 0.36 -0.55 8.28 8.97 2fwfA1 THR 432 HA 0.03 0.10 0.86 -0.75 4.39 4.63 2fwfA1 THR 432 HB 0.02 0.05 0.20 -0.04 4.32 4.55 2fwfA1 THR 432 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 2fwfA1 GLN 433 H 0.01 0.14 0.12 -0.55 8.47 8.20 2fwfA1 GLN 433 HA -0.03 0.25 0.64 -0.75 4.36 4.47 2fwfA1 GLN 433 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.16 2fwfA1 GLN 433 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2fwfA1 GLN 433 HG2 -0.00 0.06 -0.00 -0.04 2.40 2.42 2fwfA1 GLN 433 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.30 2fwfA1 GLN 433 HE21 -0.12 -0.03 -0.16 -0.04 6.97 6.62 2fwfA1 GLN 433 HE22 0.01 0.12 -0.16 -0.04 7.69 7.63 2fwfA1 ILE 434 H -0.03 0.67 0.41 -0.55 8.25 8.75 2fwfA1 ILE 434 HA -0.02 0.14 0.75 -0.75 4.18 4.30 2fwfA1 ILE 434 HB -0.02 -0.20 -0.08 -0.04 1.89 1.55 2fwfA1 ILE 434 HG12 -0.02 0.07 -0.18 -0.04 1.49 1.32 2fwfA1 ILE 434 HG13 -0.02 0.07 -0.15 -0.04 1.21 1.07 2fwfA1 ILE 434 HG23 -0.02 0.05 -0.29 -0.04 0.93 0.63 2fwfA1 ILE 434 HD13 -0.00 -0.01 -0.38 -0.04 0.88 0.44 2fwfA1 LYS 435 H -0.01 -0.01 0.16 -0.55 8.42 8.01 2fwfA1 LYS 435 HA -0.00 0.22 0.94 -0.75 4.32 4.73 2fwfA1 LYS 435 HB2 -0.00 0.07 -0.09 -0.04 1.87 1.80 2fwfA1 LYS 435 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2fwfA1 LYS 435 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 2fwfA1 LYS 435 HG3 0.00 -0.07 -0.21 -0.04 1.46 1.14 2fwfA1 LYS 435 HD2 0.01 0.02 0.08 -0.04 1.69 1.75 2fwfA1 LYS 435 HD3 0.01 0.07 0.02 -0.04 1.68 1.73 2fwfA1 LYS 435 HE2 0.01 0.07 0.00 -0.04 2.99 3.03 2fwfA1 LYS 435 HE3 0.01 -0.15 -0.01 -0.04 2.99 2.80 2fwfA1 THR 436 H -0.02 -0.01 0.18 -0.55 8.28 7.89 2fwfA1 THR 436 HA -0.01 0.37 0.98 -0.75 4.39 4.97 2fwfA1 THR 436 HB -0.03 0.01 0.15 -0.04 4.32 4.41 2fwfA1 THR 436 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 2fwfA1 VAL 437 H -0.05 0.23 0.14 -0.55 8.24 8.01 2fwfA1 VAL 437 HA -0.09 0.14 0.50 -0.75 4.13 3.92 2fwfA1 VAL 437 HB -0.16 -0.05 0.11 -0.04 2.12 1.98 2fwfA1 VAL 437 HG13 -0.57 0.04 -0.09 -0.04 0.97 0.30 2fwfA1 VAL 437 HG23 -0.13 0.03 0.01 -0.04 0.95 0.82 2fwfA1 ASP 438 H -0.06 0.07 -0.13 -0.55 8.40 7.73 2fwfA1 ASP 438 HA -0.06 0.15 0.37 -0.75 4.63 4.33 2fwfA1 ASP 438 HB2 -0.04 -0.09 0.07 -0.04 2.71 2.61 2fwfA1 ASP 438 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.67 2fwfA1 GLU 439 H -0.04 -0.03 -0.29 -0.55 8.60 7.70 2fwfA1 GLU 439 HA -0.03 0.12 0.47 -0.75 4.29 4.09 2fwfA1 GLU 439 HB2 -0.02 -0.20 0.21 -0.04 2.09 2.04 2fwfA1 GLU 439 HB3 -0.02 0.11 0.06 -0.04 1.99 2.09 2fwfA1 GLU 439 HG2 -0.02 0.14 0.06 -0.04 2.34 2.47 2fwfA1 GLU 439 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 2fwfA1 LEU 440 H -0.04 0.50 -0.11 -0.55 8.37 8.18 2fwfA1 LEU 440 HA -0.06 0.05 0.44 -0.75 4.35 4.03 2fwfA1 LEU 440 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 2fwfA1 LEU 440 HB3 -0.02 0.09 0.12 -0.04 1.64 1.79 2fwfA1 LEU 440 HG -0.08 0.04 -0.32 -0.04 1.64 1.25 2fwfA1 LEU 440 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2fwfA1 LEU 440 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.87 2fwfA1 ASN 441 H -0.05 0.46 -0.21 -0.55 8.53 8.18 2fwfA1 ASN 441 HA -0.06 0.07 0.35 -0.75 4.76 4.37 2fwfA1 ASN 441 HB2 -0.04 0.04 0.17 -0.04 2.88 3.00 2fwfA1 ASN 441 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.75 2fwfA1 ASN 441 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.87 2fwfA1 ASN 441 HD22 -0.07 -0.07 -0.07 -0.04 7.74 7.48 2fwfA1 GLN 442 H -0.04 0.44 -0.14 -0.55 8.47 8.19 2fwfA1 GLN 442 HA -0.03 0.04 0.45 -0.75 4.36 4.07 2fwfA1 GLN 442 HB2 -0.03 0.00 0.11 -0.04 2.15 2.20 2fwfA1 GLN 442 HB3 -0.03 0.03 0.10 -0.04 2.02 2.07 2fwfA1 GLN 442 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.31 2fwfA1 GLN 442 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 2fwfA1 GLN 442 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2fwfA1 GLN 442 HE22 -0.02 0.01 0.00 -0.04 7.69 7.65 2fwfA1 ALA 443 H -0.05 0.51 -0.21 -0.55 8.40 8.11 2fwfA1 ALA 443 HA -0.04 0.02 0.41 -0.75 4.34 3.98 2fwfA1 ALA 443 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 2fwfA1 LEU 444 H -0.11 0.53 -0.17 -0.55 8.37 8.07 2fwfA1 LEU 444 HA -0.13 0.06 0.45 -0.75 4.35 3.98 2fwfA1 LEU 444 HB2 -0.12 0.08 0.13 -0.04 1.64 1.69 2fwfA1 LEU 444 HB3 -0.13 -0.01 -0.01 -0.04 1.64 1.45 2fwfA1 LEU 444 HG -0.30 0.13 -0.01 -0.04 1.64 1.42 2fwfA1 LEU 444 HD13 -0.39 -0.01 -0.07 -0.04 0.93 0.41 2fwfA1 LEU 444 HD23 -0.66 -0.01 -0.11 -0.04 0.89 0.07 2fwfA1 VAL 445 H -0.05 0.45 -0.16 -0.55 8.24 7.94 2fwfA1 VAL 445 HA -0.02 0.01 0.42 -0.75 4.13 3.79 2fwfA1 VAL 445 HB -0.02 0.09 0.21 -0.04 2.12 2.35 2fwfA1 VAL 445 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2fwfA1 VAL 445 HG23 -0.02 0.00 0.03 -0.04 0.95 0.93 2fwfA1 GLU 446 H -0.03 0.46 -0.18 -0.55 8.60 8.31 2fwfA1 GLU 446 HA -0.01 0.02 0.45 -0.75 4.29 4.00 2fwfA1 GLU 446 HB2 -0.03 0.07 0.12 -0.04 2.09 2.22 2fwfA1 GLU 446 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 2fwfA1 GLU 446 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 2fwfA1 GLU 446 HG3 -0.02 0.09 0.08 -0.04 2.34 2.45 2fwfA1 ALA 447 H -0.03 0.32 -0.41 -0.55 8.40 7.74 2fwfA1 ALA 447 HA -0.01 0.07 0.46 -0.75 4.34 4.10 2fwfA1 ALA 447 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.33 2fwfA1 LYS 448 H -0.01 0.28 -0.41 -0.55 8.42 7.73 2fwfA1 LYS 448 HA 0.03 -0.02 0.38 -0.75 4.32 3.96 2fwfA1 LYS 448 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 2fwfA1 LYS 448 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 2fwfA1 LYS 448 HG2 0.03 -0.10 -0.02 -0.04 1.46 1.33 2fwfA1 LYS 448 HG3 0.05 0.07 -0.05 -0.04 1.46 1.48 2fwfA1 LYS 448 HD2 0.03 -0.10 0.01 -0.04 1.69 1.58 2fwfA1 LYS 448 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 2fwfA1 LYS 448 HE2 0.01 -0.00 -0.18 -0.04 2.99 2.78 2fwfA1 LYS 448 HE3 0.00 0.00 0.06 -0.04 2.99 3.01 2fwfA1 GLY 449 H 0.08 0.65 0.39 -0.55 8.43 8.99 2fwfA1 GLY 449 HA2 0.18 -0.12 0.42 -0.51 4.01 3.98 2fwfA1 GLY 449 HA3 0.05 0.15 0.93 -0.51 4.01 4.62 2fwfA1 LYS 450 H 0.05 0.63 0.20 -0.55 8.42 8.75 2fwfA1 LYS 450 HA 0.10 0.17 1.05 -0.75 4.32 4.89 2fwfA1 LYS 450 HB2 0.02 0.12 0.09 -0.04 1.87 2.07 2fwfA1 LYS 450 HB3 0.03 0.07 0.06 -0.04 1.79 1.91 2fwfA1 LYS 450 HG2 0.02 0.00 0.04 -0.04 1.46 1.47 2fwfA1 LYS 450 HG3 -0.01 -0.04 -0.26 -0.04 1.46 1.11 2fwfA1 LYS 450 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.52 2fwfA1 LYS 450 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2fwfA1 LYS 450 HE2 0.01 0.04 -0.16 -0.04 2.99 2.84 2fwfA1 LYS 450 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 2fwfA1 PRO 451 HA 0.08 0.09 0.34 -0.51 4.44 4.43 2fwfA1 PRO 451 HB2 -0.07 0.04 0.00 -0.04 2.28 2.21 2fwfA1 PRO 451 HB3 -0.06 -0.08 0.13 -0.04 2.02 1.97 2fwfA1 PRO 451 HG2 -0.20 0.01 0.08 -0.04 2.03 1.88 2fwfA1 PRO 451 HG3 -0.80 0.02 0.08 -0.04 2.03 1.29 2fwfA1 PRO 451 HD2 0.08 0.27 0.37 -0.04 3.68 4.36 2fwfA1 PRO 451 HD3 0.17 0.16 0.28 -0.04 3.65 4.21 2fwfA1 VAL 452 H 0.16 0.63 0.35 -0.55 8.24 8.84 2fwfA1 VAL 452 HA 0.05 0.30 0.96 -0.75 4.13 4.69 2fwfA1 VAL 452 HB 0.19 -0.14 0.01 -0.04 2.12 2.13 2fwfA1 VAL 452 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.64 2fwfA1 VAL 452 HG23 -0.02 0.04 -0.23 -0.04 0.95 0.70 2fwfA1 MET 453 H 0.05 0.72 0.34 -0.55 8.47 9.03 2fwfA1 MET 453 HA -0.19 0.27 1.03 -0.75 4.52 4.87 2fwfA1 MET 453 HB2 0.07 0.03 -0.03 -0.04 2.15 2.18 2fwfA1 MET 453 HB3 0.01 -0.02 0.10 -0.04 2.03 2.09 2fwfA1 MET 453 HG2 -0.11 -0.08 -0.32 -0.04 2.63 2.07 2fwfA1 MET 453 HG3 -0.78 0.08 -0.03 -0.04 2.56 1.78 2fwfA1 MET 453 HE3 -0.02 -0.03 -0.11 -0.04 2.10 1.91 2fwfA1 LEU 454 H -0.10 0.72 0.22 -0.55 8.37 8.66 2fwfA1 LEU 454 HA 0.03 0.23 0.89 -0.75 4.35 4.76 2fwfA1 LEU 454 HB2 0.18 0.03 -0.11 -0.04 1.64 1.70 2fwfA1 LEU 454 HB3 0.19 -0.04 0.09 -0.04 1.64 1.83 2fwfA1 LEU 454 HG 0.02 -0.03 -0.42 -0.04 1.64 1.17 2fwfA1 LEU 454 HD13 0.00 0.02 -0.28 -0.04 0.93 0.62 2fwfA1 LEU 454 HD23 0.14 -0.01 -0.15 -0.04 0.89 0.83 2fwfA1 ASP 455 H -0.07 0.75 0.32 -0.55 8.40 8.87 2fwfA1 ASP 455 HA -0.10 0.16 0.97 -0.75 4.63 4.90 2fwfA1 ASP 455 HB2 -0.10 0.05 0.05 -0.04 2.71 2.68 2fwfA1 ASP 455 HB3 -0.52 -0.03 0.18 -0.04 2.70 2.29 2fwfA1 LEU 456 H -0.07 0.72 0.38 -0.55 8.37 8.85 2fwfA1 LEU 456 HA -0.05 0.16 1.05 -0.75 4.35 4.76 2fwfA1 LEU 456 HB2 -0.04 0.03 0.28 -0.04 1.64 1.87 2fwfA1 LEU 456 HB3 -0.03 -0.07 0.04 -0.04 1.64 1.53 2fwfA1 LEU 456 HG 0.00 0.00 -0.05 -0.04 1.64 1.55 2fwfA1 LEU 456 HD13 -0.00 0.01 -0.20 -0.04 0.93 0.69 2fwfA1 LEU 456 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 2fwfA1 TYR 457 H -0.01 0.67 0.40 -0.55 8.29 8.80 2fwfA1 TYR 457 HA -0.18 0.11 0.74 -0.75 4.56 4.47 2fwfA1 TYR 457 HB2 -0.21 0.08 -0.20 -0.04 3.06 2.69 2fwfA1 TYR 457 HB3 -0.19 0.02 -0.05 -0.04 2.98 2.73 2fwfA1 TYR 457 HD2 -0.12 -0.05 -0.17 -0.04 7.15 6.77 2fwfA1 TYR 457 HE2 -0.07 -0.00 -0.17 -0.04 6.85 6.57 2fwfA1 ALA 458 H -0.96 0.31 0.21 -0.55 8.40 7.42 2fwfA1 ALA 458 HA -0.68 0.02 0.52 -0.75 4.34 3.45 2fwfA1 ALA 458 HB3 -1.60 0.03 -0.04 -0.04 1.41 -0.24 2fwfA1 ASP 459 H -0.51 0.14 0.14 -0.55 8.40 7.62 2fwfA1 ASP 459 HA -0.27 0.13 0.32 -0.75 4.63 4.06 2fwfA1 ASP 459 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2fwfA1 ASP 459 HB3 0.02 0.09 0.00 -0.04 2.70 2.78 2fwfA1 TRP 460 H -1.02 -0.00 -0.25 -0.55 7.97 6.14 2fwfA1 TRP 460 HA -0.04 0.20 0.51 -0.75 4.62 4.54 2fwfA1 TRP 460 HB2 -0.03 0.04 0.09 -0.04 3.23 3.28 2fwfA1 TRP 460 HB3 -0.03 0.04 0.03 -0.04 3.23 3.23 2fwfA1 TRP 460 HD1 -0.03 0.00 0.03 -0.04 7.22 7.18 2fwfA1 TRP 460 HE1 -0.03 0.54 0.21 -0.04 10.20 10.88 2fwfA1 TRP 460 HE3 -0.05 -0.01 -0.45 -0.04 7.59 7.05 2fwfA1 TRP 460 HZ2 -0.03 0.11 -0.07 -0.04 7.44 7.41 2fwfA1 TRP 460 HZ3 -0.03 0.01 -0.08 -0.04 7.13 6.99 2fwfA1 TRP 460 HH2 -0.03 0.02 -0.08 -0.04 7.19 7.07 2fwfA1 CYS 461 H -0.60 0.31 -0.41 -0.55 8.50 7.25 2fwfA1 CYS 461 HA 0.13 0.15 0.67 -0.75 4.58 4.78 2fwfA1 CYS 461 HB2 -0.55 0.03 0.01 -0.04 2.97 2.42 2fwfA1 CYS 461 HB3 -0.46 0.03 0.20 -0.04 2.97 2.70 2fwfA1 VAL 462 H 0.06 0.28 0.20 -0.55 8.24 8.23 2fwfA1 VAL 462 HA -0.00 0.11 0.36 -0.75 4.13 3.85 2fwfA1 VAL 462 HB 0.02 -0.01 0.17 -0.04 2.12 2.25 2fwfA1 VAL 462 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.85 2fwfA1 VAL 462 HG23 0.03 0.05 0.07 -0.04 0.95 1.06 2fwfA1 ALA 463 H 0.02 0.15 -0.13 -0.55 8.40 7.90 2fwfA1 ALA 463 HA -0.01 0.07 0.34 -0.75 4.34 3.99 2fwfA1 ALA 463 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 2fwfA1 CYS 464 H -0.02 0.16 -0.34 -0.55 8.50 7.75 2fwfA1 CYS 464 HA 0.18 0.07 0.56 -0.75 4.58 4.64 2fwfA1 CYS 464 HB2 -0.24 0.28 0.19 -0.04 2.97 3.15 2fwfA1 CYS 464 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.94 2fwfA1 LYS 465 H -0.01 0.42 -0.12 -0.55 8.42 8.16 2fwfA1 LYS 465 HA 0.08 0.05 0.47 -0.75 4.32 4.17 2fwfA1 LYS 465 HB2 -0.01 0.10 0.13 -0.04 1.87 2.04 2fwfA1 LYS 465 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 2fwfA1 LYS 465 HG2 -0.03 0.14 -0.02 -0.04 1.46 1.50 2fwfA1 LYS 465 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 2fwfA1 LYS 465 HD2 0.15 -0.04 -0.08 -0.04 1.69 1.67 2fwfA1 LYS 465 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 2fwfA1 LYS 465 HE2 0.11 -0.06 0.04 -0.04 2.99 3.03 2fwfA1 LYS 465 HE3 0.06 0.00 0.02 -0.04 2.99 3.03 2fwfA1 GLU 466 H 0.00 0.50 -0.11 -0.55 8.60 8.45 2fwfA1 GLU 466 HA -0.08 0.05 0.52 -0.75 4.29 4.02 2fwfA1 GLU 466 HB2 -0.16 0.05 0.13 -0.04 2.09 2.07 2fwfA1 GLU 466 HB3 -0.47 -0.05 0.01 -0.04 1.99 1.44 2fwfA1 GLU 466 HG2 -0.04 -0.00 0.00 -0.04 2.34 2.26 2fwfA1 GLU 466 HG3 -0.08 0.18 0.01 -0.04 2.34 2.41 2fwfA1 PHE 467 H 0.16 0.58 -0.11 -0.55 8.34 8.42 2fwfA1 PHE 467 HA -0.16 -0.00 0.55 -0.75 4.62 4.25 2fwfA1 PHE 467 HB2 -0.26 0.14 0.21 -0.04 3.15 3.20 2fwfA1 PHE 467 HB3 -1.28 -0.02 -0.05 -0.04 3.06 1.67 2fwfA1 PHE 467 HD2 -0.61 0.01 -0.01 -0.04 7.28 6.62 2fwfA1 PHE 467 HE2 -0.41 0.02 -0.16 -0.04 7.38 6.80 2fwfA1 PHE 467 HZ -0.19 0.19 0.03 -0.04 7.32 7.30 2fwfA1 GLU 468 H 0.05 0.49 -0.20 -0.55 8.60 8.40 2fwfA1 GLU 468 HA 0.09 -0.01 0.47 -0.75 4.29 4.09 2fwfA1 GLU 468 HB2 0.04 0.13 0.19 -0.04 2.09 2.40 2fwfA1 GLU 468 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.91 2fwfA1 GLU 468 HG2 0.09 -0.02 0.01 -0.04 2.34 2.38 2fwfA1 GLU 468 HG3 0.18 0.08 0.04 -0.04 2.34 2.60 2fwfA1 LYS 469 H -0.10 0.49 -0.12 -0.55 8.42 8.14 2fwfA1 LYS 469 HA -0.14 0.09 0.44 -0.75 4.32 3.95 2fwfA1 LYS 469 HB2 -0.26 0.03 0.10 -0.04 1.87 1.70 2fwfA1 LYS 469 HB3 -0.63 -0.02 0.16 -0.04 1.79 1.26 2fwfA1 LYS 469 HG2 -0.99 -0.02 -0.19 -0.04 1.46 0.22 2fwfA1 LYS 469 HG3 -0.31 0.01 0.03 -0.04 1.46 1.15 2fwfA1 LYS 469 HD2 -0.24 -0.00 -0.02 -0.04 1.69 1.39 2fwfA1 LYS 469 HD3 -0.56 -0.03 -0.02 -0.04 1.68 1.03 2fwfA1 LYS 469 HE2 -0.11 0.00 -0.02 -0.04 2.99 2.82 2fwfA1 LYS 469 HE3 -0.44 -0.01 -0.04 -0.04 2.99 2.46 2fwfA1 TYR 470 H 0.02 0.50 -0.02 -0.55 8.29 8.24 2fwfA1 TYR 470 HA 0.03 0.23 0.76 -0.75 4.56 4.83 2fwfA1 TYR 470 HB2 0.22 0.08 0.05 -0.04 3.06 3.37 2fwfA1 TYR 470 HB3 0.12 -0.13 0.06 -0.04 2.98 2.99 2fwfA1 TYR 470 HD2 -0.12 0.04 0.02 -0.04 7.15 7.05 2fwfA1 TYR 470 HE2 -0.14 -0.01 -0.01 -0.04 6.85 6.64 2fwfA1 THR 471 H 0.05 0.41 0.04 -0.55 8.28 8.22 2fwfA1 THR 471 HA 0.08 0.07 0.90 -0.75 4.39 4.69 2fwfA1 THR 471 HB -0.26 0.04 0.23 -0.04 4.32 4.29 2fwfA1 THR 471 HG23 -0.10 -0.01 -0.19 -0.04 1.22 0.88 2fwfA1 PHE 472 H -0.02 0.71 0.24 -0.55 8.34 8.72 2fwfA1 PHE 472 HA 0.05 0.08 0.40 -0.75 4.62 4.40 2fwfA1 PHE 472 HB2 0.02 0.07 0.05 -0.04 3.15 3.25 2fwfA1 PHE 472 HB3 0.01 -0.03 0.04 -0.04 3.06 3.05 2fwfA1 PHE 472 HD2 0.03 0.00 -0.15 -0.04 7.28 7.12 2fwfA1 PHE 472 HE2 -0.33 0.00 -0.09 -0.04 7.38 6.93 2fwfA1 PHE 472 HZ -0.38 -0.00 -0.07 -0.04 7.32 6.83 2fwfA1 SER 473 H 0.12 0.03 -0.56 -0.55 8.46 7.50 2fwfA1 SER 473 HA 0.07 0.17 0.50 -0.75 4.49 4.47 2fwfA1 SER 473 HB2 0.04 -0.06 0.05 -0.04 3.95 3.93 2fwfA1 SER 473 HB3 0.02 0.21 0.05 -0.04 3.93 4.16 2fwfA1 ASP 474 H 0.13 0.38 -0.46 -0.55 8.40 7.91 2fwfA1 ASP 474 HA 0.07 0.22 0.65 -0.75 4.63 4.82 2fwfA1 ASP 474 HB2 0.11 0.15 0.13 -0.04 2.71 3.06 2fwfA1 ASP 474 HB3 0.12 -0.06 0.21 -0.04 2.70 2.93 2fwfA1 PRO 475 HA 0.05 0.11 0.35 -0.51 4.44 4.43 2fwfA1 PRO 475 HB2 0.04 -0.02 0.05 -0.04 2.28 2.30 2fwfA1 PRO 475 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 2fwfA1 PRO 475 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 2fwfA1 PRO 475 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 2fwfA1 PRO 475 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2fwfA1 PRO 475 HD3 0.05 0.39 0.33 -0.04 3.65 4.38 2fwfA1 GLN 476 H 0.06 0.09 -0.25 -0.55 8.47 7.84 2fwfA1 GLN 476 HA 0.05 0.09 0.40 -0.75 4.36 4.15 2fwfA1 GLN 476 HB2 0.05 0.01 0.06 -0.04 2.15 2.23 2fwfA1 GLN 476 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 2fwfA1 GLN 476 HG2 0.08 0.05 -0.34 -0.04 2.40 2.14 2fwfA1 GLN 476 HG3 0.05 0.03 -0.00 -0.04 2.39 2.43 2fwfA1 GLN 476 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 2fwfA1 GLN 476 HE22 0.04 0.05 -0.05 -0.04 7.69 7.68 2fwfA1 VAL 477 H 0.12 0.17 -0.17 -0.55 8.24 7.82 2fwfA1 VAL 477 HA 0.17 0.05 0.47 -0.75 4.13 4.06 2fwfA1 VAL 477 HB 0.21 0.24 0.14 -0.04 2.12 2.68 2fwfA1 VAL 477 HG13 0.44 -0.01 -0.23 -0.04 0.97 1.13 2fwfA1 VAL 477 HG23 0.29 -0.06 0.02 -0.04 0.95 1.16 2fwfA1 GLN 478 H 0.09 0.46 -0.14 -0.55 8.47 8.33 2fwfA1 GLN 478 HA 0.03 0.05 0.34 -0.75 4.36 4.02 2fwfA1 GLN 478 HB2 0.04 -0.00 0.04 -0.04 2.15 2.19 2fwfA1 GLN 478 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.92 2fwfA1 GLN 478 HG2 0.03 0.02 -0.06 -0.04 2.40 2.35 2fwfA1 GLN 478 HG3 0.08 0.08 -0.23 -0.04 2.39 2.28 2fwfA1 GLN 478 HE21 0.05 -0.01 -0.09 -0.04 6.97 6.87 2fwfA1 GLN 478 HE22 0.05 0.32 0.02 -0.04 7.69 8.05 2fwfA1 LYS 479 H 0.05 0.60 -0.19 -0.55 8.42 8.33 2fwfA1 LYS 479 HA 0.02 0.05 0.50 -0.75 4.32 4.14 2fwfA1 LYS 479 HB2 0.04 0.08 0.13 -0.04 1.87 2.08 2fwfA1 LYS 479 HB3 0.02 -0.04 0.02 -0.04 1.79 1.76 2fwfA1 LYS 479 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2fwfA1 LYS 479 HG3 0.03 0.07 0.05 -0.04 1.46 1.57 2fwfA1 LYS 479 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2fwfA1 LYS 479 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2fwfA1 LYS 479 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2fwfA1 LYS 479 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2fwfA1 ALA 480 H 0.06 0.43 -0.17 -0.55 8.40 8.17 2fwfA1 ALA 480 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 2fwfA1 ALA 480 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 2fwfA1 LEU 481 H 0.05 0.36 -0.55 -0.55 8.37 7.68 2fwfA1 LEU 481 HA 0.03 0.12 0.66 -0.75 4.35 4.41 2fwfA1 LEU 481 HB2 0.00 0.12 0.03 -0.04 1.64 1.75 2fwfA1 LEU 481 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.60 2fwfA1 LEU 481 HG 0.13 0.03 -0.12 -0.04 1.64 1.64 2fwfA1 LEU 481 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.86 2fwfA1 LEU 481 HD23 0.13 0.00 -0.10 -0.04 0.89 0.88 2fwfA1 ALA 482 H 0.02 0.42 -0.33 -0.55 8.40 7.97 2fwfA1 ALA 482 HA -0.02 0.04 0.36 -0.75 4.34 3.97 2fwfA1 ALA 482 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 2fwfA1 ASP 483 H 0.05 0.12 -0.41 -0.55 8.40 7.62 2fwfA1 ASP 483 HA 0.03 0.21 0.86 -0.75 4.63 4.97 2fwfA1 ASP 483 HB2 0.12 0.00 0.17 -0.04 2.71 2.96 2fwfA1 ASP 483 HB3 0.07 -0.06 -0.02 -0.04 2.70 2.65 2fwfA1 THR 484 H -0.00 0.51 -0.31 -0.55 8.28 7.93 2fwfA1 THR 484 HA -0.02 0.22 0.81 -0.75 4.39 4.65 2fwfA1 THR 484 HB -0.01 0.08 0.04 -0.04 4.32 4.39 2fwfA1 THR 484 HG23 0.04 -0.01 -0.35 -0.04 1.22 0.86 2fwfA1 VAL 485 H 0.00 0.69 0.25 -0.55 8.24 8.64 2fwfA1 VAL 485 HA -0.02 0.08 0.65 -0.75 4.13 4.08 2fwfA1 VAL 485 HB -0.00 -0.01 0.13 -0.04 2.12 2.19 2fwfA1 VAL 485 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.72 2fwfA1 VAL 485 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2fwfA1 LEU 486 H -0.05 0.23 0.22 -0.55 8.37 8.22 2fwfA1 LEU 486 HA 0.02 0.18 0.88 -0.75 4.35 4.68 2fwfA1 LEU 486 HB2 -0.26 0.12 0.19 -0.04 1.64 1.65 2fwfA1 LEU 486 HB3 -0.43 -0.09 -0.05 -0.04 1.64 1.03 2fwfA1 LEU 486 HG -0.15 0.24 0.01 -0.04 1.64 1.70 2fwfA1 LEU 486 HD13 -0.48 -0.01 -0.08 -0.04 0.93 0.32 2fwfA1 LEU 486 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.54 2fwfA1 LEU 487 H 0.11 0.78 0.46 -0.55 8.37 9.17 2fwfA1 LEU 487 HA 0.09 0.27 0.99 -0.75 4.35 4.94 2fwfA1 LEU 487 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 2fwfA1 LEU 487 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 2fwfA1 LEU 487 HG -0.00 0.08 -0.27 -0.04 1.64 1.41 2fwfA1 LEU 487 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 2fwfA1 LEU 487 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.70 2fwfA1 GLN 488 H -0.01 0.61 0.30 -0.55 8.47 8.82 2fwfA1 GLN 488 HA -0.21 0.28 0.92 -0.75 4.36 4.59 2fwfA1 GLN 488 HB2 -0.98 0.04 -0.20 -0.04 2.15 0.97 2fwfA1 GLN 488 HB3 -0.26 -0.05 -0.08 -0.04 2.02 1.58 2fwfA1 GLN 488 HG2 -0.25 -0.13 -0.39 -0.04 2.40 1.59 2fwfA1 GLN 488 HG3 -0.37 0.14 -0.06 -0.04 2.39 2.06 2fwfA1 GLN 488 HE21 -0.60 0.02 -0.12 -0.04 6.97 6.22 2fwfA1 GLN 488 HE22 -0.54 -0.00 -0.15 -0.04 7.69 6.95 2fwfA1 ALA 489 H -0.09 0.67 0.30 -0.55 8.40 8.74 2fwfA1 ALA 489 HA -0.03 0.35 1.01 -0.75 4.34 4.91 2fwfA1 ALA 489 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 2fwfA1 ASN 490 H -0.01 0.27 0.12 -0.55 8.53 8.36 2fwfA1 ASN 490 HA 0.09 0.19 0.81 -0.75 4.76 5.11 2fwfA1 ASN 490 HB2 0.00 0.08 0.02 -0.04 2.88 2.94 2fwfA1 ASN 490 HB3 0.01 0.04 0.21 -0.04 2.79 3.01 2fwfA1 ASN 490 HD21 0.07 -0.02 -0.00 -0.04 7.03 7.04 2fwfA1 ASN 490 HD22 0.03 0.08 0.02 -0.04 7.74 7.83 2fwfA1 VAL 491 H -0.05 0.78 0.32 -0.55 8.24 8.74 2fwfA1 VAL 491 HA 0.03 0.10 0.75 -0.75 4.13 4.26 2fwfA1 VAL 491 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 2fwfA1 VAL 491 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 2fwfA1 VAL 491 HG23 -0.06 0.05 -0.11 -0.04 0.95 0.79 2fwfA1 THR 492 H -0.03 0.15 -0.20 -0.55 8.28 7.64 2fwfA1 THR 492 HA -0.09 -0.02 0.41 -0.75 4.39 3.94 2fwfA1 THR 492 HB 0.06 0.06 0.06 -0.04 4.32 4.46 2fwfA1 THR 492 HG23 0.17 0.03 -0.09 -0.04 1.22 1.28 2fwfA1 ALA 493 H 0.10 0.08 -0.22 -0.55 8.40 7.82 2fwfA1 ALA 493 HA 0.14 0.16 0.49 -0.75 4.34 4.38 2fwfA1 ALA 493 HB3 0.07 -0.02 0.04 -0.04 1.41 1.46 2fwfA1 ASN 494 H 0.15 0.32 -0.30 -0.55 8.53 8.16 2fwfA1 ASN 494 HA 0.10 -0.02 0.27 -0.75 4.76 4.36 2fwfA1 ASN 494 HB2 0.14 0.03 -0.20 -0.04 2.88 2.82 2fwfA1 ASN 494 HB3 0.05 0.11 0.26 -0.04 2.79 3.17 2fwfA1 ASN 494 HD21 0.02 -0.00 0.01 -0.04 7.03 7.03 2fwfA1 ASN 494 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 2fwfA1 ASP 495 H 0.06 -0.06 -0.13 -0.55 8.40 7.72 2fwfA1 ASP 495 HA 0.03 0.29 0.45 -0.75 4.63 4.64 2fwfA1 ASP 495 HB2 0.02 -0.03 0.17 -0.04 2.71 2.83 2fwfA1 ASP 495 HB3 0.03 0.13 0.01 -0.04 2.70 2.83 2fwfA1 ALA 496 H 0.02 0.20 0.16 -0.55 8.40 8.24 2fwfA1 ALA 496 HA 0.02 0.15 0.31 -0.75 4.34 4.07 2fwfA1 ALA 496 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2fwfA1 GLN 497 H 0.02 0.07 -0.15 -0.55 8.47 7.86 2fwfA1 GLN 497 HA 0.01 0.09 0.50 -0.75 4.36 4.21 2fwfA1 GLN 497 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2fwfA1 GLN 497 HB3 0.00 0.09 -0.03 -0.04 2.02 2.04 2fwfA1 GLN 497 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 2fwfA1 GLN 497 HG3 0.01 -0.05 0.02 -0.04 2.39 2.33 2fwfA1 GLN 497 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.97 2fwfA1 GLN 497 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 2fwfA1 ASP 498 H 0.03 -0.01 -0.25 -0.55 8.40 7.63 2fwfA1 ASP 498 HA 0.03 0.12 0.41 -0.75 4.63 4.44 2fwfA1 ASP 498 HB2 0.05 0.16 0.04 -0.04 2.71 2.92 2fwfA1 ASP 498 HB3 0.06 0.05 0.01 -0.04 2.70 2.78 2fwfA1 VAL 499 H 0.04 0.63 -0.19 -0.55 8.24 8.17 2fwfA1 VAL 499 HA 0.05 0.04 0.40 -0.75 4.13 3.86 2fwfA1 VAL 499 HB 0.03 0.04 0.06 -0.04 2.12 2.21 2fwfA1 VAL 499 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2fwfA1 VAL 499 HG23 0.04 0.01 -0.09 -0.04 0.95 0.88 2fwfA1 ALA 500 H 0.03 0.49 -0.17 -0.55 8.40 8.20 2fwfA1 ALA 500 HA 0.04 0.07 0.45 -0.75 4.34 4.14 2fwfA1 ALA 500 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2fwfA1 LEU 501 H 0.03 0.53 -0.20 -0.55 8.37 8.18 2fwfA1 LEU 501 HA 0.08 -0.02 0.50 -0.75 4.35 4.16 2fwfA1 LEU 501 HB2 0.02 -0.09 0.06 -0.04 1.64 1.59 2fwfA1 LEU 501 HB3 0.04 0.14 0.15 -0.04 1.64 1.93 2fwfA1 LEU 501 HG 0.07 0.04 -0.33 -0.04 1.64 1.38 2fwfA1 LEU 501 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.73 2fwfA1 LEU 501 HD23 0.02 -0.00 -0.24 -0.04 0.89 0.63 2fwfA1 LEU 502 H 0.05 0.61 -0.06 -0.55 8.37 8.42 2fwfA1 LEU 502 HA 0.05 -0.01 0.35 -0.75 4.35 3.99 2fwfA1 LEU 502 HB2 0.05 0.09 0.13 -0.04 1.64 1.86 2fwfA1 LEU 502 HB3 0.05 0.06 -0.02 -0.04 1.64 1.68 2fwfA1 LEU 502 HG 0.05 0.10 0.03 -0.04 1.64 1.78 2fwfA1 LEU 502 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.78 2fwfA1 LEU 502 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 2fwfA1 LYS 503 H 0.06 0.56 -0.20 -0.55 8.42 8.27 2fwfA1 LYS 503 HA 0.04 0.06 0.43 -0.75 4.32 4.10 2fwfA1 LYS 503 HB2 0.06 0.04 0.17 -0.04 1.87 2.09 2fwfA1 LYS 503 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.72 2fwfA1 LYS 503 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 2fwfA1 LYS 503 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 2fwfA1 LYS 503 HD2 0.03 0.01 -0.17 -0.04 1.69 1.52 2fwfA1 LYS 503 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2fwfA1 LYS 503 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2fwfA1 LYS 503 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 2fwfA1 HIS 504 H 0.15 0.56 -0.09 -0.55 8.41 8.49 2fwfA1 HIS 504 HA 0.02 0.00 0.48 -0.75 4.63 4.38 2fwfA1 HIS 504 HB2 0.02 -0.05 0.16 -0.04 3.26 3.35 2fwfA1 HIS 504 HB3 0.02 0.10 0.22 -0.04 3.20 3.51 2fwfA1 HIS 504 HD2 0.04 -0.01 -0.11 -0.04 6.97 6.85 2fwfA1 HIS 504 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2fwfA1 LEU 505 H 0.07 0.47 -0.29 -0.55 8.37 8.07 2fwfA1 LEU 505 HA -0.15 0.10 0.61 -0.75 4.35 4.16 2fwfA1 LEU 505 HB2 0.04 0.02 0.00 -0.04 1.64 1.66 2fwfA1 LEU 505 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2fwfA1 LEU 505 HG 0.17 0.07 -0.05 -0.04 1.64 1.79 2fwfA1 LEU 505 HD13 0.10 -0.04 -0.14 -0.04 0.93 0.81 2fwfA1 LEU 505 HD23 0.10 0.00 -0.10 -0.04 0.89 0.85 2fwfA1 ASN 506 H -0.01 0.41 -0.50 -0.55 8.53 7.88 2fwfA1 ASN 506 HA 0.00 0.02 0.30 -0.75 4.76 4.33 2fwfA1 ASN 506 HB2 -0.03 0.01 -0.14 -0.04 2.88 2.68 2fwfA1 ASN 506 HB3 -0.02 0.05 0.14 -0.04 2.79 2.92 2fwfA1 ASN 506 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 2fwfA1 ASN 506 HD22 -0.01 0.00 0.01 -0.04 7.74 7.69 2fwfA1 VAL 507 H 0.02 0.52 -0.08 -0.55 8.24 8.15 2fwfA1 VAL 507 HA 0.01 0.13 0.69 -0.75 4.13 4.21 2fwfA1 VAL 507 HB 0.03 -0.07 0.07 -0.04 2.12 2.10 2fwfA1 VAL 507 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.78 2fwfA1 VAL 507 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 2fwfA1 LEU 508 H 0.03 0.14 0.17 -0.55 8.37 8.16 2fwfA1 LEU 508 HA 0.03 0.21 0.72 -0.75 4.35 4.55 2fwfA1 LEU 508 HB2 0.03 0.01 0.00 -0.04 1.64 1.64 2fwfA1 LEU 508 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 2fwfA1 LEU 508 HG 0.02 0.11 -0.07 -0.04 1.64 1.66 2fwfA1 LEU 508 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2fwfA1 LEU 508 HD23 0.02 0.02 -0.29 -0.04 0.89 0.59 2fwfA1 GLY 509 H 0.04 0.20 0.09 -0.55 8.43 8.21 2fwfA1 GLY 509 HA2 0.08 0.02 0.22 -0.51 4.01 3.81 2fwfA1 GLY 509 HA3 0.06 0.13 0.41 -0.51 4.01 4.10 2fwfA1 LEU 510 H 0.10 0.14 0.10 -0.55 8.37 8.17 2fwfA1 LEU 510 HA 0.01 0.12 0.61 -0.75 4.35 4.34 2fwfA1 LEU 510 HB2 -0.02 -0.04 -0.00 -0.04 1.64 1.53 2fwfA1 LEU 510 HB3 -0.10 -0.02 0.04 -0.04 1.64 1.52 2fwfA1 LEU 510 HG 0.07 -0.01 -0.20 -0.04 1.64 1.46 2fwfA1 LEU 510 HD13 -0.34 0.01 -0.21 -0.04 0.93 0.34 2fwfA1 LEU 510 HD23 -0.04 0.02 -0.27 -0.04 0.89 0.56 2fwfA1 PRO 511 HA -0.02 0.05 0.36 -0.51 4.44 4.31 2fwfA1 PRO 511 HB2 0.07 0.13 -0.19 -0.04 2.28 2.24 2fwfA1 PRO 511 HB3 0.13 -0.12 -0.12 -0.04 2.02 1.87 2fwfA1 PRO 511 HG2 0.16 0.10 -0.43 -0.04 2.03 1.82 2fwfA1 PRO 511 HG3 0.27 -0.10 -0.24 -0.04 2.03 1.92 2fwfA1 PRO 511 HD2 0.09 0.28 0.10 -0.04 3.68 4.11 2fwfA1 PRO 511 HD3 0.09 -0.09 0.24 -0.04 3.65 3.85 2fwfA1 THR 512 H -0.04 0.28 0.27 -0.55 8.28 8.24 2fwfA1 THR 512 HA 0.01 0.44 0.74 -0.75 4.39 4.83 2fwfA1 THR 512 HB -0.01 -0.15 0.14 -0.04 4.32 4.26 2fwfA1 THR 512 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2fwfA1 ILE 513 H 0.00 0.63 0.34 -0.55 8.25 8.68 2fwfA1 ILE 513 HA -0.11 0.24 1.09 -0.75 4.18 4.65 2fwfA1 ILE 513 HB 0.06 -0.03 0.19 -0.04 1.89 2.07 2fwfA1 ILE 513 HG12 -0.17 -0.02 -0.03 -0.04 1.49 1.23 2fwfA1 ILE 513 HG13 -0.22 -0.08 -0.31 -0.04 1.21 0.56 2fwfA1 ILE 513 HG23 -0.26 0.02 -0.13 -0.04 0.93 0.52 2fwfA1 ILE 513 HD13 -0.44 -0.00 -0.06 -0.04 0.88 0.33 2fwfA1 LEU 514 H -0.16 0.61 0.32 -0.55 8.37 8.60 2fwfA1 LEU 514 HA -0.08 0.16 0.86 -0.75 4.35 4.54 2fwfA1 LEU 514 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.62 2fwfA1 LEU 514 HB3 -0.42 0.03 -0.11 -0.04 1.64 1.09 2fwfA1 LEU 514 HG -0.14 0.03 -0.01 -0.04 1.64 1.48 2fwfA1 LEU 514 HD13 -0.03 0.00 -0.25 -0.04 0.93 0.62 2fwfA1 LEU 514 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 2fwfA1 PHE 515 H -0.04 0.20 0.13 -0.55 8.34 8.08 2fwfA1 PHE 515 HA 0.05 0.35 1.10 -0.75 4.62 5.36 2fwfA1 PHE 515 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 2fwfA1 PHE 515 HB3 0.00 0.07 0.01 -0.04 3.06 3.10 2fwfA1 PHE 515 HD2 0.05 0.05 -0.16 -0.04 7.28 7.18 2fwfA1 PHE 515 HE2 0.12 0.01 -0.09 -0.04 7.38 7.37 2fwfA1 PHE 515 HZ 0.17 -0.07 -0.11 -0.04 7.32 7.27 2fwfA1 PHE 516 H 0.35 0.74 0.31 -0.55 8.34 9.19 2fwfA1 PHE 516 HA 0.10 0.21 0.80 -0.75 4.62 4.97 2fwfA1 PHE 516 HB2 0.04 0.01 -0.03 -0.04 3.15 3.13 2fwfA1 PHE 516 HB3 0.03 -0.03 -0.33 -0.04 3.06 2.69 2fwfA1 PHE 516 HD2 -0.00 0.10 -0.32 -0.04 7.28 7.02 2fwfA1 PHE 516 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.14 2fwfA1 PHE 516 HZ 0.00 -0.03 -0.14 -0.04 7.32 7.11 2fwfA1 ASP 517 H 0.24 0.53 0.19 -0.55 8.40 8.82 2fwfA1 ASP 517 HA 0.14 0.22 0.61 -0.75 4.63 4.85 2fwfA1 ASP 517 HB2 0.13 0.03 0.17 -0.04 2.71 3.00 2fwfA1 ASP 517 HB3 0.26 0.08 0.09 -0.04 2.70 3.09 2fwfA1 GLY 518 H 0.11 0.24 0.08 -0.55 8.43 8.31 2fwfA1 GLY 518 HA2 0.10 0.32 -0.03 -0.51 4.01 3.90 2fwfA1 GLY 518 HA3 0.13 0.12 0.13 -0.51 4.01 3.88 2fwfA1 GLN 519 H 0.10 -0.03 -0.43 -0.55 8.47 7.57 2fwfA1 GLN 519 HA 0.06 0.25 0.91 -0.75 4.36 4.82 2fwfA1 GLN 519 HB2 0.07 -0.08 0.00 -0.04 2.15 2.10 2fwfA1 GLN 519 HB3 0.05 0.03 0.12 -0.04 2.02 2.17 2fwfA1 GLN 519 HG2 0.06 -0.06 -0.09 -0.04 2.40 2.27 2fwfA1 GLN 519 HG3 0.04 0.01 -0.02 -0.04 2.39 2.38 2fwfA1 GLN 519 HE21 0.03 0.04 -0.09 -0.04 6.97 6.91 2fwfA1 GLN 519 HE22 0.02 -0.02 -0.13 -0.04 7.69 7.51 2fwfA1 GLY 520 H 0.11 0.59 -0.29 -0.55 8.43 8.30 2fwfA1 GLY 520 HA2 0.06 0.07 0.22 -0.51 4.01 3.86 2fwfA1 GLY 520 HA3 0.04 0.16 0.61 -0.51 4.01 4.31 2fwfA1 GLN 521 H 0.11 -0.06 -0.23 -0.55 8.47 7.74 2fwfA1 GLN 521 HA 0.05 0.14 0.66 -0.75 4.36 4.45 2fwfA1 GLN 521 HB2 -0.05 -0.10 0.06 -0.04 2.15 2.02 2fwfA1 GLN 521 HB3 -0.17 0.11 -0.02 -0.04 2.02 1.91 2fwfA1 GLN 521 HG2 0.05 -0.08 -0.18 -0.04 2.40 2.15 2fwfA1 GLN 521 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 2fwfA1 GLN 521 HE21 0.03 -0.01 -0.11 -0.04 6.97 6.84 2fwfA1 GLN 521 HE22 0.04 0.21 -0.23 -0.04 7.69 7.67 2fwfA1 GLU 522 H 0.01 0.15 0.20 -0.55 8.60 8.41 2fwfA1 GLU 522 HA -0.38 0.25 0.74 -0.75 4.29 4.14 2fwfA1 GLU 522 HB2 -0.27 0.01 0.07 -0.04 2.09 1.86 2fwfA1 GLU 522 HB3 -0.18 -0.02 0.06 -0.04 1.99 1.81 2fwfA1 GLU 522 HG2 -0.44 0.09 0.06 -0.04 2.34 2.01 2fwfA1 GLU 522 HG3 -0.98 -0.05 -0.08 -0.04 2.34 1.19 2fwfA1 HIS 523 H -0.07 0.51 0.24 -0.55 8.41 8.55 2fwfA1 HIS 523 HA -0.03 0.22 0.97 -0.75 4.63 5.03 2fwfA1 HIS 523 HB2 -0.02 0.03 0.20 -0.04 3.26 3.42 2fwfA1 HIS 523 HB3 -0.03 -0.05 0.10 -0.04 3.20 3.18 2fwfA1 HIS 523 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 2fwfA1 HIS 523 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2fwfA1 PRO 524 HA -0.00 0.08 0.33 -0.51 4.44 4.33 2fwfA1 PRO 524 HB2 0.01 0.02 0.03 -0.04 2.28 2.31 2fwfA1 PRO 524 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 2fwfA1 PRO 524 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2fwfA1 PRO 524 HG3 -0.04 0.08 0.05 -0.04 2.03 2.07 2fwfA1 PRO 524 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 2fwfA1 PRO 524 HD3 -0.08 0.38 0.06 -0.04 3.65 3.97 2fwfA1 GLN 525 H 0.05 0.09 -0.23 -0.55 8.47 7.83 2fwfA1 GLN 525 HA 0.04 0.07 0.36 -0.75 4.36 4.09 2fwfA1 GLN 525 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 2fwfA1 GLN 525 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 2fwfA1 GLN 525 HG2 0.01 0.03 -0.09 -0.04 2.40 2.32 2fwfA1 GLN 525 HG3 -0.02 0.05 -0.05 -0.04 2.39 2.33 2fwfA1 GLN 525 HE21 0.08 -0.00 0.02 -0.04 6.97 7.03 2fwfA1 GLN 525 HE22 -0.03 0.06 -0.00 -0.04 7.69 7.67 2fwfA1 ALA 526 H 0.08 0.37 -0.34 -0.55 8.40 7.96 2fwfA1 ALA 526 HA 0.06 0.13 0.46 -0.75 4.34 4.25 2fwfA1 ALA 526 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2fwfA1 ARG 527 H 0.12 0.43 -0.27 -0.55 8.46 8.19 2fwfA1 ARG 527 HA 0.21 0.14 0.55 -0.75 4.34 4.49 2fwfA1 ARG 527 HB2 0.07 0.06 0.11 -0.04 1.90 2.09 2fwfA1 ARG 527 HB3 0.06 -0.06 -0.07 -0.04 1.80 1.69 2fwfA1 ARG 527 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 2fwfA1 ARG 527 HG3 0.03 -0.02 0.14 -0.04 1.67 1.78 2fwfA1 ARG 527 HD2 0.01 0.01 0.04 -0.04 3.22 3.25 2fwfA1 ARG 527 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2fwfA1 VAL 528 H 0.15 0.49 0.40 -0.55 8.24 8.73 2fwfA1 VAL 528 HA 0.03 0.13 0.85 -0.75 4.13 4.38 2fwfA1 VAL 528 HB 0.16 -0.09 0.20 -0.04 2.12 2.36 2fwfA1 VAL 528 HG13 0.19 -0.03 -0.06 -0.04 0.97 1.03 2fwfA1 VAL 528 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.89 2fwfA1 THR 529 H 0.06 0.13 0.12 -0.55 8.28 8.04 2fwfA1 THR 529 HA 0.06 0.36 1.06 -0.75 4.39 5.12 2fwfA1 THR 529 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 2fwfA1 THR 529 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 2fwfA1 GLY 530 H 0.11 0.16 0.07 -0.55 8.43 8.22 2fwfA1 GLY 530 HA2 0.12 0.13 0.38 -0.51 4.01 4.14 2fwfA1 GLY 530 HA3 0.09 0.05 0.39 -0.51 4.01 4.03 2fwfA1 PHE 531 H 0.17 0.08 0.11 -0.55 8.34 8.15 2fwfA1 PHE 531 HA -0.61 0.05 0.47 -0.75 4.62 3.77 2fwfA1 PHE 531 HB2 -0.21 -0.04 0.10 -0.04 3.15 2.96 2fwfA1 PHE 531 HB3 -0.15 -0.00 0.07 -0.04 3.06 2.93 2fwfA1 PHE 531 HD2 -0.48 0.01 -0.17 -0.04 7.28 6.60 2fwfA1 PHE 531 HE2 -0.25 0.04 -0.28 -0.04 7.38 6.84 2fwfA1 PHE 531 HZ -0.22 -0.04 -0.16 -0.04 7.32 6.86 2fwfA1 MET 532 H -1.61 0.25 0.20 -0.55 8.47 6.76 2fwfA1 MET 532 HA -0.44 0.14 0.74 -0.75 4.52 4.20 2fwfA1 MET 532 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 2fwfA1 MET 532 HB3 -0.04 -0.04 -0.09 -0.04 2.03 1.81 2fwfA1 MET 532 HG2 -0.04 0.01 -0.04 -0.04 2.63 2.51 2fwfA1 MET 532 HG3 0.03 0.08 -0.27 -0.04 2.56 2.36 2fwfA1 MET 532 HE3 -0.16 0.01 -0.04 -0.04 2.10 1.86 2fwfA1 ASP 533 H -0.32 0.11 0.08 -0.55 8.40 7.72 2fwfA1 ASP 533 HA -0.31 0.21 0.48 -0.75 4.63 4.26 2fwfA1 ASP 533 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 2fwfA1 ASP 533 HB3 0.05 0.09 0.08 -0.04 2.70 2.88 2fwfA1 ALA 534 H 0.03 0.25 0.17 -0.55 8.40 8.31 2fwfA1 ALA 534 HA 0.14 0.14 0.31 -0.75 4.34 4.18 2fwfA1 ALA 534 HB3 0.09 0.06 0.20 -0.04 1.41 1.72 2fwfA1 GLU 535 H 0.04 0.08 -0.08 -0.55 8.60 8.09 2fwfA1 GLU 535 HA 0.05 0.12 0.42 -0.75 4.29 4.13 2fwfA1 GLU 535 HB2 0.03 0.03 0.10 -0.04 2.09 2.20 2fwfA1 GLU 535 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 2fwfA1 GLU 535 HG2 0.03 0.02 -0.05 -0.04 2.34 2.29 2fwfA1 GLU 535 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2fwfA1 THR 536 H 0.02 -0.01 -0.28 -0.55 8.28 7.46 2fwfA1 THR 536 HA 0.04 0.11 0.37 -0.75 4.39 4.16 2fwfA1 THR 536 HB -0.02 0.00 0.06 -0.04 4.32 4.32 2fwfA1 THR 536 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 2fwfA1 PHE 537 H 0.17 0.61 -0.19 -0.55 8.34 8.37 2fwfA1 PHE 537 HA 0.08 0.07 0.40 -0.75 4.62 4.41 2fwfA1 PHE 537 HB2 0.03 0.05 -0.05 -0.04 3.15 3.14 2fwfA1 PHE 537 HB3 0.09 0.02 0.02 -0.04 3.06 3.15 2fwfA1 PHE 537 HD2 0.19 -0.01 -0.10 -0.04 7.28 7.31 2fwfA1 PHE 537 HE2 0.30 0.03 -0.09 -0.04 7.38 7.59 2fwfA1 PHE 537 HZ 0.39 0.02 -0.09 -0.04 7.32 7.60 2fwfA1 SER 538 H 0.16 0.63 -0.15 -0.55 8.46 8.55 2fwfA1 SER 538 HA -0.01 0.05 0.44 -0.75 4.49 4.21 2fwfA1 SER 538 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 2fwfA1 SER 538 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.87 2fwfA1 ALA 539 H 0.03 0.47 -0.21 -0.55 8.40 8.14 2fwfA1 ALA 539 HA -0.02 0.03 0.51 -0.75 4.34 4.10 2fwfA1 ALA 539 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2fwfA1 HIS 540 H 0.04 0.46 -0.19 -0.55 8.41 8.18 2fwfA1 HIS 540 HA -0.14 0.01 0.41 -0.75 4.63 4.17 2fwfA1 HIS 540 HB2 -0.06 -0.01 0.10 -0.04 3.26 3.26 2fwfA1 HIS 540 HB3 -0.28 0.12 0.16 -0.04 3.20 3.15 2fwfA1 HIS 540 HD2 -0.50 -0.03 -0.16 -0.04 6.97 6.23 2fwfA1 HIS 540 HE1 -0.02 0.09 -0.05 -0.04 7.75 7.73 2fwfA1 LEU 541 H -0.24 0.47 -0.17 -0.55 8.37 7.89 2fwfA1 LEU 541 HA -0.42 0.01 0.35 -0.75 4.35 3.54 2fwfA1 LEU 541 HB2 -0.14 0.08 0.12 -0.04 1.64 1.66 2fwfA1 LEU 541 HB3 -0.13 0.02 -0.04 -0.04 1.64 1.45 2fwfA1 LEU 541 HG -0.66 0.18 0.00 -0.04 1.64 1.12 2fwfA1 LEU 541 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2fwfA1 LEU 541 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.53 2fwfA1 ARG 542 H -0.12 0.43 -0.24 -0.55 8.46 7.98 2fwfA1 ARG 542 HA -0.05 0.01 0.41 -0.75 4.34 3.95 2fwfA1 ARG 542 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 2fwfA1 ARG 542 HB3 -0.06 0.11 0.19 -0.04 1.80 2.00 2fwfA1 ARG 542 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.48 2fwfA1 ARG 542 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 2fwfA1 ARG 542 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2fwfA1 ARG 542 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2fwfA1 ASP 543 H -0.20 0.33 -0.41 -0.55 8.40 7.57 2fwfA1 ASP 543 HA -0.13 0.00 0.44 -0.75 4.63 4.20 2fwfA1 ASP 543 HB2 -0.21 0.12 0.13 -0.04 2.71 2.71 2fwfA1 ASP 543 HB3 -0.26 -0.05 -0.02 -0.04 2.70 2.33 2fwfA1 ARG 544 H -0.25 0.40 -0.41 -0.55 8.46 7.64 2fwfA1 ARG 544 HA -0.28 -0.09 0.41 -0.75 4.34 3.63 2fwfA1 ARG 544 HB2 -0.16 0.15 0.01 -0.04 1.90 1.86 2fwfA1 ARG 544 HB3 -0.16 -0.04 -0.01 -0.04 1.80 1.55 2fwfA1 ARG 544 HG2 -0.50 -0.12 0.02 -0.04 1.67 1.03 2fwfA1 ARG 544 HG3 -0.50 0.12 0.11 -0.04 1.67 1.35 2fwfA1 ARG 544 HD2 -0.14 -0.04 -0.03 -0.04 3.22 2.96 2fwfA1 ARG 544 HD3 -0.46 -0.08 -0.03 -0.04 3.22 2.60 2fwfA1 GLN 545 H -0.22 -0.02 0.12 -0.55 8.47 7.79 2fwfA1 GLN 545 HA -0.14 0.08 0.49 -0.75 4.36 4.04 2fwfA1 GLN 545 HB2 -0.33 -0.04 0.13 -0.04 2.15 1.87 2fwfA1 GLN 545 HB3 -0.22 -0.08 0.11 -0.04 2.02 1.78 2fwfA1 GLN 545 HG2 -0.06 0.25 -0.27 -0.04 2.40 2.29 2fwfA1 GLN 545 HG3 -0.09 0.00 0.05 -0.04 2.39 2.31 2fwfA1 GLN 545 HE21 0.12 -0.10 0.01 -0.04 6.97 6.96 2fwfA1 GLN 545 HE22 0.03 0.07 0.00 -0.04 7.69 7.75 2fwfA1 PRO 546 HA -0.14 0.08 0.41 -0.51 4.44 4.27 2fwfA1 PRO 546 HB2 -0.06 -0.02 0.09 -0.04 2.28 2.25 2fwfA1 PRO 546 HB3 -0.08 -0.01 0.12 -0.04 2.02 2.01 2fwfA1 PRO 546 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.03 2fwfA1 PRO 546 HG3 -0.06 0.11 0.12 -0.04 2.03 2.15 2fwfA1 PRO 546 HD2 -0.07 0.01 0.21 -0.04 3.68 3.80 2fwfA1 PRO 546 HD3 -0.08 0.18 0.24 -0.04 3.65 3.95 2fwfA1 HIS 547 H -0.64 0.10 0.16 -0.55 8.41 7.49 2fwfA1 HIS 547 HA -0.08 0.18 0.99 -0.75 4.63 4.97 2fwfA1 HIS 547 HB2 -0.01 -0.03 0.23 -0.04 3.26 3.42 2fwfA1 HIS 547 HB3 -0.07 0.06 -0.06 -0.04 3.20 3.09 2fwfA1 HIS 547 HD2 0.06 0.03 0.08 -0.04 6.97 7.09 2fwfA1 HIS 547 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.66 2fwfA1 HIS 548 H -0.36 0.05 0.06 -0.55 8.41 7.62 2fwfA1 HIS 548 HA -0.09 0.21 1.02 -0.75 4.63 5.02 2fwfA1 HIS 548 HB2 -0.25 -0.04 0.09 -0.04 3.26 3.01 2fwfA1 HIS 548 HB3 -0.24 0.09 0.11 -0.04 3.20 3.12 2fwfA1 HIS 548 HD2 -0.32 0.15 -0.07 -0.04 6.97 6.69 2fwfA1 HIS 548 HE1 -0.15 0.02 0.00 -0.04 7.75 7.58 2fwfA1 HIS 549 H 0.20 0.16 0.18 -0.55 8.41 8.40 2fwfA1 HIS 549 HA -0.02 0.11 0.75 -0.75 4.63 4.71 2fwfA1 HIS 549 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.26 2fwfA1 HIS 549 HB3 0.00 0.11 0.08 -0.04 3.20 3.35 2fwfA1 HIS 549 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 2fwfA1 HIS 549 HE1 0.04 0.13 0.08 -0.04 7.75 7.96 2fwfA1 HIS 550 H 0.15 0.17 0.06 -0.55 8.41 8.24 2fwfA1 HIS 550 HA 0.05 0.20 0.43 -0.75 4.63 4.55 2fwfA1 HIS 550 HB2 0.01 -0.01 0.04 -0.04 3.26 3.27 2fwfA1 HIS 550 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 2fwfA1 HIS 550 HD2 -0.00 0.00 -0.15 -0.04 6.97 6.77 2fwfA1 HIS 550 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64