============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 19 1.040 97.504 -3.436 7.971 -99.200 -91.000 TRP6 19 1.020 95.695 -3.084 9.502 -99.200 -91.000 PHE 31 1.000 100.413 4.537 12.458 -99.200 -91.000 HIS 44 0.900 103.619 4.601 -14.426 -99.200 -91.000 HIS 47 0.900 100.649 -0.102 -7.144 -99.200 -91.000 PHE 49 1.000 102.263 -2.025 -0.746 -99.200 -91.000 PHE 51 1.000 104.009 -3.686 6.322 -99.200 -91.000 HIS 62 0.900 114.161 -1.120 -10.448 -99.200 -91.000 TYR 75 0.840 103.190 -9.609 -13.593 -99.200 -91.000 PHE 81 1.000 116.322 -3.891 -0.743 -99.200 -91.000 PHE 82 1.000 115.555 -7.182 7.022 -99.200 -91.000 TYR 97 0.840 119.867 20.581 -4.732 -99.200 -91.000 HIS 99 0.900 110.627 18.950 -7.134 -99.200 -91.000 PHE 101 1.000 111.040 13.233 0.843 -99.200 -91.000 PHE 113 1.000 111.962 7.390 0.231 -99.200 -91.000 TRP 124 1.040 105.799 6.684 1.536 -99.200 -91.000 TRP6 124 1.020 106.125 4.316 1.513 -99.200 -91.000 TYR 133 0.840 109.766 9.522 17.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmsA13 SER 431 HA 0.00 -0.06 0.22 -0.75 4.49 3.90 1pmsA13 SER 431 HB2 0.00 0.05 0.05 -0.04 3.95 4.02 1pmsA13 SER 431 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 1pmsA13 LYS 432 H 0.00 0.18 0.06 -0.55 8.42 8.11 1pmsA13 LYS 432 HA 0.01 0.20 0.72 -0.75 4.32 4.49 1pmsA13 LYS 432 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1pmsA13 LYS 432 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 1pmsA13 LYS 432 HG2 0.00 0.06 0.08 -0.04 1.46 1.56 1pmsA13 LYS 432 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1pmsA13 LYS 432 HD2 0.01 -0.14 0.21 -0.04 1.69 1.73 1pmsA13 LYS 432 HD3 0.01 0.04 0.07 -0.04 1.68 1.75 1pmsA13 LYS 432 HE2 0.00 0.05 0.06 -0.04 2.99 3.05 1pmsA13 LYS 432 HE3 0.00 -0.03 0.10 -0.04 2.99 3.03 1pmsA13 GLN 433 H 0.01 0.23 -0.72 -0.55 8.47 7.44 1pmsA13 GLN 433 HA 0.02 0.14 0.64 -0.75 4.36 4.41 1pmsA13 GLN 433 HB2 0.01 0.09 -0.01 -0.04 2.15 2.20 1pmsA13 GLN 433 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1pmsA13 GLN 433 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 1pmsA13 GLN 433 HG3 0.01 -0.09 -0.15 -0.04 2.39 2.12 1pmsA13 GLN 433 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1pmsA13 GLN 433 HE22 0.00 0.06 -0.01 -0.04 7.69 7.71 1pmsA13 LEU 434 H 0.01 0.24 -0.77 -0.55 8.37 7.31 1pmsA13 LEU 434 HA 0.01 0.09 0.34 -0.75 4.35 4.03 1pmsA13 LEU 434 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 1pmsA13 LEU 434 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 1pmsA13 LEU 434 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1pmsA13 LEU 434 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1pmsA13 LEU 434 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 1pmsA13 ALA 435 H 0.03 0.14 -0.46 -0.55 8.40 7.56 1pmsA13 ALA 435 HA 0.04 0.16 0.64 -0.75 4.34 4.42 1pmsA13 ALA 435 HB3 0.08 0.04 0.03 -0.04 1.41 1.51 1pmsA13 ILE 436 H 0.03 0.09 -0.16 -0.55 8.25 7.67 1pmsA13 ILE 436 HA 0.03 0.11 0.54 -0.75 4.18 4.10 1pmsA13 ILE 436 HB 0.02 0.05 0.08 -0.04 1.89 2.00 1pmsA13 ILE 436 HG12 0.04 0.06 0.01 -0.04 1.49 1.56 1pmsA13 ILE 436 HG13 0.07 -0.08 -0.06 -0.04 1.21 1.10 1pmsA13 ILE 436 HG23 0.01 0.00 0.06 -0.04 0.93 0.97 1pmsA13 ILE 436 HD13 0.02 0.00 0.06 -0.04 0.88 0.92 1pmsA13 LYS 437 H 0.02 0.29 -0.45 -0.55 8.42 7.73 1pmsA13 LYS 437 HA 0.01 0.09 0.48 -0.75 4.32 4.15 1pmsA13 LYS 437 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 1pmsA13 LYS 437 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 1pmsA13 LYS 437 HG2 0.00 -0.08 -0.25 -0.04 1.46 1.10 1pmsA13 LYS 437 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 1pmsA13 LYS 437 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1pmsA13 LYS 437 HD3 0.01 -0.11 -0.31 -0.04 1.68 1.23 1pmsA13 LYS 437 HE2 0.01 -0.09 0.06 -0.04 2.99 2.93 1pmsA13 LYS 437 HE3 0.01 0.07 0.09 -0.04 2.99 3.12 1pmsA13 LYS 438 H 0.02 0.23 -0.41 -0.55 8.42 7.70 1pmsA13 LYS 438 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1pmsA13 LYS 438 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1pmsA13 LYS 438 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1pmsA13 LYS 438 HG2 0.01 -0.01 0.09 -0.04 1.46 1.51 1pmsA13 LYS 438 HG3 0.02 0.09 0.21 -0.04 1.46 1.74 1pmsA13 LYS 438 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1pmsA13 LYS 438 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1pmsA13 LYS 438 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 1pmsA13 LYS 438 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 1pmsA13 MET 439 H 0.01 0.27 -0.17 -0.55 8.47 8.03 1pmsA13 MET 439 HA 0.06 0.01 0.24 -0.75 4.52 4.07 1pmsA13 MET 439 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 1pmsA13 MET 439 HB3 0.01 0.17 -0.02 -0.04 2.03 2.14 1pmsA13 MET 439 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 1pmsA13 MET 439 HG3 -0.01 0.01 -0.05 -0.04 2.56 2.47 1pmsA13 MET 439 HE3 0.02 0.01 -0.21 -0.04 2.10 1.89 1pmsA13 ASN 440 H 0.02 0.23 -1.02 -0.55 8.53 7.22 1pmsA13 ASN 440 HA 0.03 0.05 0.51 -0.75 4.76 4.59 1pmsA13 ASN 440 HB2 0.01 0.30 0.19 -0.04 2.88 3.33 1pmsA13 ASN 440 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.71 1pmsA13 ASN 440 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1pmsA13 ASN 440 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1pmsA13 GLU 441 H 0.01 0.45 0.19 -0.55 8.60 8.70 1pmsA13 GLU 441 HA -0.02 0.01 0.47 -0.75 4.29 4.00 1pmsA13 GLU 441 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1pmsA13 GLU 441 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.95 1pmsA13 GLU 441 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.31 1pmsA13 GLU 441 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 1pmsA13 ILE 442 H 0.04 0.40 -0.74 -0.55 8.25 7.40 1pmsA13 ILE 442 HA -0.00 0.10 0.61 -0.75 4.18 4.13 1pmsA13 ILE 442 HB 0.42 0.10 -0.21 -0.04 1.89 2.16 1pmsA13 ILE 442 HG12 0.05 -0.03 -0.39 -0.04 1.49 1.09 1pmsA13 ILE 442 HG13 0.09 0.02 -0.35 -0.04 1.21 0.93 1pmsA13 ILE 442 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1pmsA13 ILE 442 HD13 0.13 -0.02 -0.22 -0.04 0.88 0.73 1pmsA13 GLN 443 H 0.08 0.45 -0.05 -0.55 8.47 8.41 1pmsA13 GLN 443 HA 0.02 0.28 0.58 -0.75 4.36 4.49 1pmsA13 GLN 443 HB2 0.07 0.24 0.20 -0.04 2.15 2.62 1pmsA13 GLN 443 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 1pmsA13 GLN 443 HG2 0.13 0.10 0.01 -0.04 2.40 2.60 1pmsA13 GLN 443 HG3 0.13 -0.05 -0.05 -0.04 2.39 2.37 1pmsA13 GLN 443 HE21 0.16 0.23 0.07 -0.04 6.97 7.39 1pmsA13 GLN 443 HE22 0.37 -0.01 -0.14 -0.04 7.69 7.87 1pmsA13 LYS 444 H 0.00 0.13 -0.36 -0.55 8.42 7.64 1pmsA13 LYS 444 HA -0.02 0.21 0.95 -0.75 4.32 4.70 1pmsA13 LYS 444 HB2 0.01 0.04 0.01 -0.04 1.87 1.88 1pmsA13 LYS 444 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 1pmsA13 LYS 444 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 1pmsA13 LYS 444 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1pmsA13 LYS 444 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1pmsA13 LYS 444 HD3 0.02 0.08 0.03 -0.04 1.68 1.77 1pmsA13 LYS 444 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1pmsA13 LYS 444 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1pmsA13 ASN 445 H -0.04 0.15 -0.16 -0.55 8.53 7.92 1pmsA13 ASN 445 HA -0.09 0.08 0.48 -0.75 4.76 4.48 1pmsA13 ASN 445 HB2 -0.07 -0.09 0.26 -0.04 2.88 2.93 1pmsA13 ASN 445 HB3 -0.13 0.07 0.10 -0.04 2.79 2.79 1pmsA13 ASN 445 HD21 -0.15 -0.03 0.08 -0.04 7.03 6.89 1pmsA13 ASN 445 HD22 -0.20 0.03 0.29 -0.04 7.74 7.83 1pmsA13 ILE 446 H -0.08 -0.08 -0.77 -0.55 8.25 6.77 1pmsA13 ILE 446 HA -0.20 0.14 0.50 -0.75 4.18 3.86 1pmsA13 ILE 446 HB 0.06 -0.13 -0.06 -0.04 1.89 1.72 1pmsA13 ILE 446 HG12 -0.24 -0.05 -0.28 -0.04 1.49 0.89 1pmsA13 ILE 446 HG13 -0.07 0.15 -0.15 -0.04 1.21 1.10 1pmsA13 ILE 446 HG23 -1.05 0.02 -0.00 -0.04 0.93 -0.15 1pmsA13 ILE 446 HD13 -0.11 -0.09 -0.00 -0.04 0.88 0.64 1pmsA13 ASP 447 H -0.09 -0.07 -0.53 -0.55 8.40 7.17 1pmsA13 ASP 447 HA -0.23 0.26 0.31 -0.75 4.63 4.22 1pmsA13 ASP 447 HB2 -0.06 0.02 -0.26 -0.04 2.71 2.37 1pmsA13 ASP 447 HB3 -0.13 0.01 0.04 -0.04 2.70 2.58 1pmsA13 GLY 448 H -0.10 0.12 0.19 -0.55 8.43 8.09 1pmsA13 GLY 448 HA2 -0.24 0.15 0.77 -0.51 4.01 4.19 1pmsA13 GLY 448 HA3 0.04 -0.05 0.35 -0.51 4.01 3.84 1pmsA13 TRP 449 H 0.34 0.22 -0.18 -0.55 7.97 7.80 1pmsA13 TRP 449 HA 0.05 0.16 0.84 -0.75 4.62 4.91 1pmsA13 TRP 449 HB2 -0.01 -0.03 0.10 -0.04 3.23 3.25 1pmsA13 TRP 449 HB3 -0.04 0.19 0.11 -0.04 3.23 3.44 1pmsA13 TRP 449 HD1 -0.23 0.16 -0.39 -0.04 7.22 6.72 1pmsA13 TRP 449 HE1 -0.22 -0.23 -0.40 -0.04 10.20 9.31 1pmsA13 TRP 449 HE3 -0.02 0.04 0.04 -0.04 7.59 7.61 1pmsA13 TRP 449 HZ2 -0.06 0.14 -0.26 -0.04 7.44 7.22 1pmsA13 TRP 449 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 1pmsA13 TRP 449 HH2 -0.02 0.02 0.02 -0.04 7.19 7.17 1pmsA13 GLU 450 H -1.27 0.09 0.05 -0.55 8.60 6.93 1pmsA13 GLU 450 HA -0.36 -0.05 0.25 -0.75 4.29 3.37 1pmsA13 GLU 450 HB2 -2.36 -0.04 0.00 -0.04 2.09 -0.36 1pmsA13 GLU 450 HB3 -0.56 -0.12 -0.08 -0.04 1.99 1.18 1pmsA13 GLU 450 HG2 -0.52 0.01 0.06 -0.04 2.34 1.85 1pmsA13 GLU 450 HG3 -1.25 0.01 0.11 -0.04 2.34 1.17 1pmsA13 GLY 451 H -0.42 -0.05 -0.32 -0.55 8.43 7.10 1pmsA13 GLY 451 HA2 -0.49 0.44 0.75 -0.51 4.01 4.20 1pmsA13 GLY 451 HA3 -0.20 -0.29 0.22 -0.51 4.01 3.22 1pmsA13 LYS 452 H -0.29 0.05 0.10 -0.55 8.42 7.73 1pmsA13 LYS 452 HA -0.38 0.26 0.48 -0.75 4.32 3.93 1pmsA13 LYS 452 HB2 -0.07 0.09 0.08 -0.04 1.87 1.93 1pmsA13 LYS 452 HB3 -0.09 0.08 0.09 -0.04 1.79 1.84 1pmsA13 LYS 452 HG2 -0.02 0.14 0.17 -0.04 1.46 1.71 1pmsA13 LYS 452 HG3 -0.06 -0.37 0.24 -0.04 1.46 1.22 1pmsA13 LYS 452 HD2 -0.03 -0.03 0.16 -0.04 1.69 1.76 1pmsA13 LYS 452 HD3 -0.02 0.12 0.07 -0.04 1.68 1.81 1pmsA13 LYS 452 HE2 -0.00 0.01 0.11 -0.04 2.99 3.06 1pmsA13 LYS 452 HE3 -0.01 -0.04 0.09 -0.04 2.99 2.99 1pmsA13 ASP 453 H -0.01 0.59 -0.06 -0.55 8.40 8.37 1pmsA13 ASP 453 HA -0.39 0.11 0.30 -0.75 4.63 3.90 1pmsA13 ASP 453 HB2 -0.10 -0.00 -0.46 -0.04 2.71 2.10 1pmsA13 ASP 453 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.74 1pmsA13 ILE 454 H 0.08 0.14 -0.90 -0.55 8.25 7.02 1pmsA13 ILE 454 HA 0.31 -0.00 0.16 -0.75 4.18 3.90 1pmsA13 ILE 454 HB 0.19 0.30 0.03 -0.04 1.89 2.36 1pmsA13 ILE 454 HG12 0.06 0.04 -0.01 -0.04 1.49 1.54 1pmsA13 ILE 454 HG13 0.10 -0.04 0.10 -0.04 1.21 1.32 1pmsA13 ILE 454 HG23 0.03 -0.00 -0.32 -0.04 0.93 0.60 1pmsA13 ILE 454 HD13 0.14 0.00 0.02 -0.04 0.88 1.00 1pmsA13 GLY 455 H 0.02 -0.08 -0.15 -0.55 8.43 7.67 1pmsA13 GLY 455 HA2 -0.02 0.03 0.25 -0.51 4.01 3.75 1pmsA13 GLY 455 HA3 -0.04 0.03 0.17 -0.51 4.01 3.67 1pmsA13 GLN 456 H -0.01 0.08 -0.05 -0.55 8.47 7.95 1pmsA13 GLN 456 HA 0.00 0.12 0.26 -0.75 4.36 4.00 1pmsA13 GLN 456 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 1pmsA13 GLN 456 HB3 -0.00 -0.10 0.09 -0.04 2.02 1.97 1pmsA13 GLN 456 HG2 -0.00 -0.02 -0.08 -0.04 2.40 2.26 1pmsA13 GLN 456 HG3 -0.00 0.08 -0.13 -0.04 2.39 2.29 1pmsA13 GLN 456 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1pmsA13 GLN 456 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1pmsA13 CYS 457 H -0.01 -0.19 -0.27 -0.55 8.50 7.48 1pmsA13 CYS 457 HA -0.01 0.27 0.82 -0.75 4.58 4.91 1pmsA13 CYS 457 HB2 -0.01 0.04 0.02 -0.04 2.97 2.98 1pmsA13 CYS 457 HB3 -0.00 0.01 -0.15 -0.04 2.97 2.78 1pmsA13 CYS 458 H -0.01 -0.06 0.01 -0.55 8.50 7.89 1pmsA13 CYS 458 HA -0.05 0.20 0.68 -0.75 4.58 4.66 1pmsA13 CYS 458 HB2 -0.01 -0.05 -0.13 -0.04 2.97 2.73 1pmsA13 CYS 458 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.91 1pmsA13 ASN 459 H -0.08 0.29 -0.14 -0.55 8.53 8.05 1pmsA13 ASN 459 HA 0.02 0.31 0.05 -0.75 4.76 4.38 1pmsA13 ASN 459 HB2 -0.01 -0.13 -0.30 -0.04 2.88 2.39 1pmsA13 ASN 459 HB3 -0.05 -0.37 0.29 -0.04 2.79 2.62 1pmsA13 ASN 459 HD21 0.08 -0.21 0.22 -0.04 7.03 7.08 1pmsA13 ASN 459 HD22 0.04 -0.10 0.03 -0.04 7.74 7.67 1pmsA13 GLU 460 H -0.07 -0.14 0.03 -0.55 8.60 7.87 1pmsA13 GLU 460 HA -0.11 -0.16 0.11 -0.75 4.29 3.38 1pmsA13 GLU 460 HB2 -0.14 -0.09 0.06 -0.04 2.09 1.89 1pmsA13 GLU 460 HB3 -0.11 0.10 -0.22 -0.04 1.99 1.72 1pmsA13 GLU 460 HG2 -0.25 -0.26 -0.90 -0.04 2.34 0.89 1pmsA13 GLU 460 HG3 -0.60 0.37 -0.16 -0.04 2.34 1.91 1pmsA13 PHE 461 H -0.17 0.07 0.05 -0.55 8.34 7.74 1pmsA13 PHE 461 HA -0.22 0.28 0.45 -0.75 4.62 4.37 1pmsA13 PHE 461 HB2 -0.24 0.03 0.01 -0.04 3.15 2.92 1pmsA13 PHE 461 HB3 -0.37 -0.10 0.10 -0.04 3.06 2.65 1pmsA13 PHE 461 HD2 -0.17 -0.02 -0.18 -0.04 7.28 6.87 1pmsA13 PHE 461 HE2 -0.08 0.02 -0.03 -0.04 7.38 7.24 1pmsA13 PHE 461 HZ -0.06 0.01 -0.01 -0.04 7.32 7.22 1pmsA13 ILE 462 H -0.02 0.14 0.12 -0.55 8.25 7.95 1pmsA13 ILE 462 HA -0.15 0.11 0.63 -0.75 4.18 4.01 1pmsA13 ILE 462 HB -0.10 0.11 -0.08 -0.04 1.89 1.77 1pmsA13 ILE 462 HG12 -0.32 0.39 -0.33 -0.04 1.49 1.19 1pmsA13 ILE 462 HG13 -0.15 -0.18 0.01 -0.04 1.21 0.85 1pmsA13 ILE 462 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.51 1pmsA13 ILE 462 HD13 -0.21 -0.01 0.12 -0.04 0.88 0.74 1pmsA13 MET 463 H -0.25 0.46 0.15 -0.55 8.47 8.29 1pmsA13 MET 463 HA -0.84 0.10 0.63 -0.75 4.52 3.65 1pmsA13 MET 463 HB2 -1.09 -0.04 -0.00 -0.04 2.15 0.98 1pmsA13 MET 463 HB3 -4.40 -0.05 -0.08 -0.04 2.03 -2.54 1pmsA13 MET 463 HG2 -1.04 -0.01 -0.03 -0.04 2.63 1.51 1pmsA13 MET 463 HG3 -0.51 0.08 -0.64 -0.04 2.56 1.45 1pmsA13 MET 463 HE3 -0.12 -0.01 -0.22 -0.04 2.10 1.71 1pmsA13 GLU 464 H -0.23 0.17 -0.04 -0.55 8.60 7.96 1pmsA13 GLU 464 HA 0.30 0.22 1.00 -0.75 4.29 5.06 1pmsA13 GLU 464 HB2 0.07 -0.13 0.12 -0.04 2.09 2.12 1pmsA13 GLU 464 HB3 0.26 0.41 0.02 -0.04 1.99 2.64 1pmsA13 GLU 464 HG2 0.31 0.21 -0.37 -0.04 2.34 2.46 1pmsA13 GLU 464 HG3 0.10 -0.21 -0.59 -0.04 2.34 1.60 1pmsA13 GLY 465 H 0.57 0.42 -0.02 -0.55 8.43 8.85 1pmsA13 GLY 465 HA2 0.24 0.10 0.46 -0.51 4.01 4.30 1pmsA13 GLY 465 HA3 0.34 -0.08 0.42 -0.51 4.01 4.18 1pmsA13 THR 466 H 0.28 0.17 0.14 -0.55 8.28 8.32 1pmsA13 THR 466 HA -0.07 0.13 1.00 -0.75 4.39 4.69 1pmsA13 THR 466 HB -0.00 -0.04 -0.07 -0.04 4.32 4.17 1pmsA13 THR 466 HG23 0.10 0.06 -0.17 -0.04 1.22 1.18 1pmsA13 LEU 467 H -0.33 0.60 0.35 -0.55 8.37 8.44 1pmsA13 LEU 467 HA -0.27 0.01 0.70 -0.75 4.35 4.03 1pmsA13 LEU 467 HB2 -1.67 -0.03 -0.20 -0.04 1.64 -0.30 1pmsA13 LEU 467 HB3 -0.64 0.11 -0.08 -0.04 1.64 0.99 1pmsA13 LEU 467 HG -0.65 0.02 -0.07 -0.04 1.64 0.90 1pmsA13 LEU 467 HD13 0.11 -0.01 -0.26 -0.04 0.93 0.73 1pmsA13 LEU 467 HD23 -0.76 -0.01 0.02 -0.04 0.89 0.11 1pmsA13 THR 468 H -0.08 0.21 -0.02 -0.55 8.28 7.84 1pmsA13 THR 468 HA -0.09 0.23 0.95 -0.75 4.39 4.72 1pmsA13 THR 468 HB -0.04 0.08 0.05 -0.04 4.32 4.37 1pmsA13 THR 468 HG23 -0.03 -0.05 -0.10 -0.04 1.22 1.00 1pmsA13 ARG 469 H -0.02 0.26 0.03 -0.55 8.46 8.18 1pmsA13 ARG 469 HA 0.05 0.24 1.02 -0.75 4.34 4.89 1pmsA13 ARG 469 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1pmsA13 ARG 469 HB3 0.03 0.05 0.27 -0.04 1.80 2.10 1pmsA13 ARG 469 HG2 -0.01 -0.05 -0.18 -0.04 1.67 1.38 1pmsA13 ARG 469 HG3 0.08 -0.01 -0.01 -0.04 1.67 1.69 1pmsA13 ARG 469 HD2 0.03 0.41 0.14 -0.04 3.22 3.76 1pmsA13 ARG 469 HD3 -0.05 -0.10 -0.06 -0.04 3.22 2.97 1pmsA13 VAL 470 H -0.02 -0.16 -0.56 -0.55 8.24 6.96 1pmsA13 VAL 470 HA -0.09 -0.07 0.08 -0.75 4.13 3.31 1pmsA13 VAL 470 HB -0.04 0.33 -0.30 -0.04 2.12 2.06 1pmsA13 VAL 470 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 1pmsA13 VAL 470 HG23 -0.10 -0.03 -0.59 -0.04 0.95 0.18 1pmsA13 GLY 471 H -0.09 0.03 0.02 -0.55 8.43 7.85 1pmsA13 GLY 471 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.72 1pmsA13 GLY 471 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 1pmsA13 ALA 472 H -0.04 0.13 -0.12 -0.55 8.40 7.82 1pmsA13 ALA 472 HA -0.03 0.09 0.50 -0.75 4.34 4.15 1pmsA13 ALA 472 HB3 -0.03 0.08 -0.23 -0.04 1.41 1.20 1pmsA13 LYS 473 H -0.00 0.20 0.13 -0.55 8.42 8.19 1pmsA13 LYS 473 HA 0.00 0.18 0.79 -0.75 4.32 4.54 1pmsA13 LYS 473 HB2 -0.03 0.01 0.08 -0.04 1.87 1.90 1pmsA13 LYS 473 HB3 -0.04 0.02 0.09 -0.04 1.79 1.83 1pmsA13 LYS 473 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1pmsA13 LYS 473 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.11 1pmsA13 LYS 473 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1pmsA13 LYS 473 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1pmsA13 LYS 473 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 1pmsA13 LYS 473 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1pmsA13 HIS 474 H 0.07 0.04 -0.07 -0.55 8.41 7.91 1pmsA13 HIS 474 HA -0.02 0.13 0.87 -0.75 4.63 4.85 1pmsA13 HIS 474 HB2 -0.03 -0.11 -0.03 -0.04 3.26 3.05 1pmsA13 HIS 474 HB3 -0.04 0.11 0.16 -0.04 3.20 3.39 1pmsA13 HIS 474 HD2 -0.00 0.02 0.16 -0.04 6.97 7.10 1pmsA13 HIS 474 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 1pmsA13 GLU 475 H 0.01 0.08 -0.05 -0.55 8.60 8.09 1pmsA13 GLU 475 HA -0.07 0.08 0.56 -0.75 4.29 4.11 1pmsA13 GLU 475 HB2 -0.11 0.19 -0.60 -0.04 2.09 1.52 1pmsA13 GLU 475 HB3 -0.05 -0.02 -0.11 -0.04 1.99 1.77 1pmsA13 GLU 475 HG2 -0.07 0.02 -0.22 -0.04 2.34 2.02 1pmsA13 GLU 475 HG3 -0.09 0.05 -0.14 -0.04 2.34 2.12 1pmsA13 ARG 476 H -0.16 0.41 0.24 -0.55 8.46 8.39 1pmsA13 ARG 476 HA -0.32 0.13 0.76 -0.75 4.34 4.16 1pmsA13 ARG 476 HB2 -0.24 0.23 -0.02 -0.04 1.90 1.83 1pmsA13 ARG 476 HB3 -0.20 0.15 -0.08 -0.04 1.80 1.64 1pmsA13 ARG 476 HG2 -0.11 0.04 -0.11 -0.04 1.67 1.45 1pmsA13 ARG 476 HG3 -0.19 0.05 0.16 -0.04 1.67 1.66 1pmsA13 ARG 476 HD2 -0.15 -0.04 -0.12 -0.04 3.22 2.87 1pmsA13 ARG 476 HD3 -0.22 -0.03 -0.26 -0.04 3.22 2.66 1pmsA13 HIS 477 H -0.66 0.27 0.29 -0.55 8.41 7.76 1pmsA13 HIS 477 HA -0.18 0.07 0.70 -0.75 4.63 4.47 1pmsA13 HIS 477 HB2 0.00 -0.02 0.25 -0.04 3.26 3.45 1pmsA13 HIS 477 HB3 0.08 0.07 0.13 -0.04 3.20 3.44 1pmsA13 HIS 477 HD2 0.12 -0.02 0.02 -0.04 6.97 7.04 1pmsA13 HIS 477 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 1pmsA13 ILE 478 H -0.29 0.13 0.36 -0.55 8.25 7.90 1pmsA13 ILE 478 HA -0.50 0.11 0.92 -0.75 4.18 3.96 1pmsA13 ILE 478 HB -0.85 -0.14 -0.11 -0.04 1.89 0.75 1pmsA13 ILE 478 HG12 -0.38 0.25 -0.01 -0.04 1.49 1.30 1pmsA13 ILE 478 HG13 -0.69 -0.22 0.17 -0.04 1.21 0.43 1pmsA13 ILE 478 HG23 -0.40 0.02 0.04 -0.04 0.93 0.55 1pmsA13 ILE 478 HD13 -0.36 0.02 -0.06 -0.04 0.88 0.43 1pmsA13 PHE 479 H -0.01 0.54 0.28 -0.55 8.34 8.60 1pmsA13 PHE 479 HA 0.20 0.19 0.90 -0.75 4.62 5.15 1pmsA13 PHE 479 HB2 -0.10 -0.09 -0.07 -0.04 3.15 2.84 1pmsA13 PHE 479 HB3 0.03 0.05 0.08 -0.04 3.06 3.17 1pmsA13 PHE 479 HD2 0.14 -0.09 -0.04 -0.04 7.28 7.25 1pmsA13 PHE 479 HE2 0.13 -0.06 -0.12 -0.04 7.38 7.30 1pmsA13 PHE 479 HZ 0.16 -0.08 -0.13 -0.04 7.32 7.23 1pmsA13 LEU 480 H -0.11 0.39 0.24 -0.55 8.37 8.34 1pmsA13 LEU 480 HA -0.33 0.15 0.81 -0.75 4.35 4.23 1pmsA13 LEU 480 HB2 -0.26 0.02 -0.22 -0.04 1.64 1.14 1pmsA13 LEU 480 HB3 -0.30 -0.13 -0.02 -0.04 1.64 1.15 1pmsA13 LEU 480 HG -0.05 0.01 -0.13 -0.04 1.64 1.43 1pmsA13 LEU 480 HD13 -0.10 0.06 -0.34 -0.04 0.93 0.50 1pmsA13 LEU 480 HD23 0.09 0.04 0.11 -0.04 0.89 1.09 1pmsA13 PHE 481 H -0.26 0.53 0.06 -0.55 8.34 8.12 1pmsA13 PHE 481 HA -0.09 0.49 0.91 -0.75 4.62 5.17 1pmsA13 PHE 481 HB2 -0.03 -0.05 0.26 -0.04 3.15 3.29 1pmsA13 PHE 481 HB3 -0.02 -0.25 0.20 -0.04 3.06 2.95 1pmsA13 PHE 481 HD2 -0.00 0.21 -0.10 -0.04 7.28 7.35 1pmsA13 PHE 481 HE2 0.08 0.09 -0.24 -0.04 7.38 7.27 1pmsA13 PHE 481 HZ 0.07 0.15 -0.28 -0.04 7.32 7.22 1pmsA13 ASP 482 H -0.05 0.20 -0.27 -0.55 8.40 7.74 1pmsA13 ASP 482 HA -0.08 0.10 0.36 -0.75 4.63 4.26 1pmsA13 ASP 482 HB2 -0.11 0.06 0.03 -0.04 2.71 2.65 1pmsA13 ASP 482 HB3 -0.06 -0.01 -0.38 -0.04 2.70 2.21 1pmsA13 GLY 483 H 0.01 0.49 0.26 -0.55 8.43 8.64 1pmsA13 GLY 483 HA2 0.01 0.57 0.60 -0.51 4.01 4.68 1pmsA13 GLY 483 HA3 0.02 -0.02 0.21 -0.51 4.01 3.71 1pmsA13 LEU 484 H -0.01 0.23 -0.26 -0.55 8.37 7.79 1pmsA13 LEU 484 HA -0.26 0.21 1.06 -0.75 4.35 4.61 1pmsA13 LEU 484 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.61 1pmsA13 LEU 484 HB3 0.04 -0.05 0.14 -0.04 1.64 1.72 1pmsA13 LEU 484 HG -0.32 -0.00 0.02 -0.04 1.64 1.30 1pmsA13 LEU 484 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1pmsA13 LEU 484 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.51 1pmsA13 MET 485 H -0.11 0.32 0.09 -0.55 8.47 8.22 1pmsA13 MET 485 HA -0.09 0.15 0.72 -0.75 4.52 4.55 1pmsA13 MET 485 HB2 -0.00 -0.00 -0.14 -0.04 2.15 1.97 1pmsA13 MET 485 HB3 0.08 -0.14 -0.22 -0.04 2.03 1.71 1pmsA13 MET 485 HG2 0.05 -0.09 -0.30 -0.04 2.63 2.24 1pmsA13 MET 485 HG3 -0.00 0.13 0.09 -0.04 2.56 2.74 1pmsA13 MET 485 HE3 -0.21 0.02 -0.11 -0.04 2.10 1.75 1pmsA13 ILE 486 H -0.03 0.55 0.39 -0.55 8.25 8.61 1pmsA13 ILE 486 HA 0.04 0.12 0.88 -0.75 4.18 4.47 1pmsA13 ILE 486 HB 0.16 0.05 0.02 -0.04 1.89 2.08 1pmsA13 ILE 486 HG12 -0.35 -0.05 -0.42 -0.04 1.49 0.63 1pmsA13 ILE 486 HG13 -0.04 0.13 -0.10 -0.04 1.21 1.16 1pmsA13 ILE 486 HG23 -0.01 0.05 -0.04 -0.04 0.93 0.90 1pmsA13 ILE 486 HD13 -0.30 -0.00 -0.25 -0.04 0.88 0.29 1pmsA13 CYS 487 H 0.07 0.56 0.38 -0.55 8.50 8.97 1pmsA13 CYS 487 HA -0.15 0.13 0.83 -0.75 4.58 4.64 1pmsA13 CYS 487 HB2 -0.02 -0.09 -0.05 -0.04 2.97 2.76 1pmsA13 CYS 487 HB3 -0.11 0.05 -0.03 -0.04 2.97 2.84 1pmsA13 CYS 488 H -0.14 0.52 0.19 -0.55 8.50 8.52 1pmsA13 CYS 488 HA 0.03 0.02 0.80 -0.75 4.58 4.67 1pmsA13 CYS 488 HB2 0.39 0.05 -0.15 -0.04 2.97 3.21 1pmsA13 CYS 488 HB3 0.32 0.06 0.12 -0.04 2.97 3.42 1pmsA13 LYS 489 H -0.08 0.15 -0.12 -0.55 8.42 7.82 1pmsA13 LYS 489 HA -0.23 -0.06 0.39 -0.75 4.32 3.66 1pmsA13 LYS 489 HB2 -0.36 -0.02 0.51 -0.04 1.87 1.96 1pmsA13 LYS 489 HB3 -0.17 -0.10 -0.26 -0.04 1.79 1.23 1pmsA13 LYS 489 HG2 -0.21 0.07 0.03 -0.04 1.46 1.31 1pmsA13 LYS 489 HG3 -0.13 0.24 -0.23 -0.04 1.46 1.30 1pmsA13 LYS 489 HD2 -0.17 0.13 -0.09 -0.04 1.69 1.53 1pmsA13 LYS 489 HD3 -0.30 -0.16 0.14 -0.04 1.68 1.32 1pmsA13 LYS 489 HE2 -0.27 -0.11 0.05 -0.04 2.99 2.62 1pmsA13 LYS 489 HE3 -0.20 0.11 0.02 -0.04 2.99 2.88 1pmsA13 SER 490 H -0.23 0.06 0.08 -0.55 8.46 7.82 1pmsA13 SER 490 HA -0.25 -0.03 0.22 -0.75 4.49 3.68 1pmsA13 SER 490 HB2 -0.30 0.17 0.10 -0.04 3.95 3.88 1pmsA13 SER 490 HB3 -0.99 0.02 0.09 -0.04 3.93 3.02 1pmsA13 ASN 491 H -0.09 -0.30 0.07 -0.55 8.53 7.66 1pmsA13 ASN 491 HA -0.00 -0.11 0.33 -0.75 4.76 4.23 1pmsA13 ASN 491 HB2 -0.01 0.02 -0.10 -0.04 2.88 2.75 1pmsA13 ASN 491 HB3 -0.03 0.29 -0.02 -0.04 2.79 2.99 1pmsA13 ASN 491 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 1pmsA13 ASN 491 HD22 -0.00 -0.01 -0.17 -0.04 7.74 7.51 1pmsA13 HIS 492 H 0.09 -0.02 0.06 -0.55 8.41 7.99 1pmsA13 HIS 492 HA -0.05 0.12 0.31 -0.75 4.63 4.26 1pmsA13 HIS 492 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.26 1pmsA13 HIS 492 HB3 -0.02 -0.07 0.15 -0.04 3.20 3.22 1pmsA13 HIS 492 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1pmsA13 HIS 492 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 1pmsA13 GLY 493 H -0.07 0.07 -0.06 -0.55 8.43 7.82 1pmsA13 GLY 493 HA2 -0.14 0.18 0.72 -0.51 4.01 4.26 1pmsA13 GLY 493 HA3 -0.31 0.02 0.24 -0.51 4.01 3.45 1pmsA13 GLN 494 H -0.06 0.09 0.10 -0.55 8.47 8.05 1pmsA13 GLN 494 HA -0.02 0.01 0.33 -0.75 4.36 3.93 1pmsA13 GLN 494 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.10 1pmsA13 GLN 494 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 1pmsA13 GLN 494 HG2 -0.00 0.02 0.06 -0.04 2.40 2.44 1pmsA13 GLN 494 HG3 -0.02 -0.04 0.12 -0.04 2.39 2.42 1pmsA13 GLN 494 HE21 -0.02 -0.05 0.04 -0.04 6.97 6.91 1pmsA13 GLN 494 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1pmsA13 PRO 495 HA -0.02 0.10 0.46 -0.51 4.44 4.47 1pmsA13 PRO 495 HB2 -0.00 0.00 -0.12 -0.04 2.28 2.12 1pmsA13 PRO 495 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1pmsA13 PRO 495 HG2 -0.00 -0.01 -0.20 -0.04 2.03 1.78 1pmsA13 PRO 495 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 1pmsA13 PRO 495 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1pmsA13 PRO 495 HD3 -0.01 0.14 0.15 -0.04 3.65 3.90 1pmsA13 ARG 496 H -0.01 0.08 0.10 -0.55 8.46 8.08 1pmsA13 ARG 496 HA -0.02 0.10 0.38 -0.75 4.34 4.05 1pmsA13 ARG 496 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.93 1pmsA13 ARG 496 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 1pmsA13 ARG 496 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 1pmsA13 ARG 496 HG3 -0.01 -0.04 0.12 -0.04 1.67 1.69 1pmsA13 ARG 496 HD2 -0.00 -0.01 0.06 -0.04 3.22 3.22 1pmsA13 ARG 496 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1pmsA13 LEU 497 H -0.01 0.04 -0.07 -0.55 8.37 7.79 1pmsA13 LEU 497 HA -0.01 0.29 0.92 -0.75 4.35 4.80 1pmsA13 LEU 497 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.58 1pmsA13 LEU 497 HB3 -0.00 0.07 0.00 -0.04 1.64 1.67 1pmsA13 LEU 497 HG -0.01 -0.06 -0.49 -0.04 1.64 1.04 1pmsA13 LEU 497 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1pmsA13 LEU 497 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1pmsA13 PRO 498 HA 0.00 0.02 0.45 -0.51 4.44 4.40 1pmsA13 PRO 498 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1pmsA13 PRO 498 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 1pmsA13 PRO 498 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1pmsA13 PRO 498 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 1pmsA13 PRO 498 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1pmsA13 PRO 498 HD3 -0.01 0.38 0.10 -0.04 3.65 4.08 1pmsA13 GLY 499 H 0.00 0.12 0.13 -0.55 8.43 8.14 1pmsA13 GLY 499 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1pmsA13 GLY 499 HA3 0.00 0.25 0.85 -0.51 4.01 4.61 1pmsA13 ALA 500 H 0.00 0.24 -0.27 -0.55 8.40 7.83 1pmsA13 ALA 500 HA 0.01 0.24 0.86 -0.75 4.34 4.69 1pmsA13 ALA 500 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1pmsA13 SER 501 H 0.01 0.14 -0.23 -0.55 8.46 7.83 1pmsA13 SER 501 HA 0.01 0.16 0.90 -0.75 4.49 4.81 1pmsA13 SER 501 HB2 0.01 -0.07 -0.01 -0.04 3.95 3.83 1pmsA13 SER 501 HB3 0.02 0.05 -0.08 -0.04 3.93 3.87 1pmsA13 SER 502 H 0.02 0.10 0.07 -0.55 8.46 8.10 1pmsA13 SER 502 HA 0.02 0.21 0.75 -0.75 4.49 4.71 1pmsA13 SER 502 HB2 0.02 -0.01 0.20 -0.04 3.95 4.12 1pmsA13 SER 502 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 1pmsA13 ALA 503 H 0.03 0.09 0.14 -0.55 8.40 8.11 1pmsA13 ALA 503 HA 0.05 0.11 0.60 -0.75 4.34 4.34 1pmsA13 ALA 503 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 1pmsA13 GLU 504 H 0.08 0.20 0.15 -0.55 8.60 8.49 1pmsA13 GLU 504 HA 0.04 0.18 0.81 -0.75 4.29 4.57 1pmsA13 GLU 504 HB2 0.07 0.05 0.02 -0.04 2.09 2.18 1pmsA13 GLU 504 HB3 0.05 0.00 0.15 -0.04 1.99 2.15 1pmsA13 GLU 504 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 1pmsA13 GLU 504 HG3 0.04 0.10 -0.41 -0.04 2.34 2.02 1pmsA13 TYR 505 H 0.14 0.09 -0.12 -0.55 8.29 7.86 1pmsA13 TYR 505 HA 0.02 0.17 0.97 -0.75 4.56 4.96 1pmsA13 TYR 505 HB2 0.02 -0.05 0.01 -0.04 3.06 2.99 1pmsA13 TYR 505 HB3 0.02 0.02 0.27 -0.04 2.98 3.24 1pmsA13 TYR 505 HD2 0.02 0.03 0.03 -0.04 7.15 7.19 1pmsA13 TYR 505 HE2 0.03 -0.00 0.02 -0.04 6.85 6.85 1pmsA13 ARG 506 H -0.09 -0.15 -0.03 -0.55 8.46 7.63 1pmsA13 ARG 506 HA 0.03 0.10 0.39 -0.75 4.34 4.10 1pmsA13 ARG 506 HB2 -0.02 -0.19 0.17 -0.04 1.90 1.81 1pmsA13 ARG 506 HB3 -0.04 0.23 0.14 -0.04 1.80 2.09 1pmsA13 ARG 506 HG2 0.01 0.04 0.10 -0.04 1.67 1.78 1pmsA13 ARG 506 HG3 0.02 0.00 0.04 -0.04 1.67 1.69 1pmsA13 ARG 506 HD2 0.04 -0.09 0.05 -0.04 3.22 3.18 1pmsA13 ARG 506 HD3 -0.01 0.12 0.02 -0.04 3.22 3.31 1pmsA13 LEU 507 H -0.01 0.11 0.09 -0.55 8.37 8.01 1pmsA13 LEU 507 HA -0.00 0.21 0.79 -0.75 4.35 4.59 1pmsA13 LEU 507 HB2 0.02 0.09 0.04 -0.04 1.64 1.74 1pmsA13 LEU 507 HB3 0.04 -0.04 0.17 -0.04 1.64 1.77 1pmsA13 LEU 507 HG 0.03 -0.18 -0.30 -0.04 1.64 1.15 1pmsA13 LEU 507 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1pmsA13 LEU 507 HD23 0.10 0.05 -0.07 -0.04 0.89 0.93 1pmsA13 LYS 508 H 0.02 0.11 0.15 -0.55 8.42 8.16 1pmsA13 LYS 508 HA 0.01 0.12 0.77 -0.75 4.32 4.46 1pmsA13 LYS 508 HB2 0.05 -0.05 0.07 -0.04 1.87 1.91 1pmsA13 LYS 508 HB3 0.08 0.41 0.32 -0.04 1.79 2.55 1pmsA13 LYS 508 HG2 0.08 0.01 0.08 -0.04 1.46 1.59 1pmsA13 LYS 508 HG3 0.03 -0.18 -0.07 -0.04 1.46 1.21 1pmsA13 LYS 508 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 1pmsA13 LYS 508 HD3 0.09 0.08 0.01 -0.04 1.68 1.82 1pmsA13 LYS 508 HE2 0.08 0.01 -0.00 -0.04 2.99 3.04 1pmsA13 LYS 508 HE3 0.07 -0.06 0.04 -0.04 2.99 2.99 1pmsA13 GLU 509 H 0.03 0.31 0.22 -0.55 8.60 8.61 1pmsA13 GLU 509 HA 0.01 0.19 0.90 -0.75 4.29 4.64 1pmsA13 GLU 509 HB2 0.19 -0.02 -0.03 -0.04 2.09 2.18 1pmsA13 GLU 509 HB3 0.04 0.03 -0.09 -0.04 1.99 1.93 1pmsA13 GLU 509 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.27 1pmsA13 GLU 509 HG3 0.06 -0.04 -0.12 -0.04 2.34 2.20 1pmsA13 LYS 510 H -0.06 0.21 0.13 -0.55 8.42 8.15 1pmsA13 LYS 510 HA 0.07 0.11 0.78 -0.75 4.32 4.53 1pmsA13 LYS 510 HB2 -0.07 0.13 0.10 -0.04 1.87 1.99 1pmsA13 LYS 510 HB3 -0.00 0.03 -0.12 -0.04 1.79 1.65 1pmsA13 LYS 510 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.34 1pmsA13 LYS 510 HG3 -0.09 -0.09 0.15 -0.04 1.46 1.39 1pmsA13 LYS 510 HD2 -0.14 0.10 -0.38 -0.04 1.69 1.22 1pmsA13 LYS 510 HD3 -0.09 -0.03 -0.05 -0.04 1.68 1.47 1pmsA13 LYS 510 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 1pmsA13 LYS 510 HE3 -0.13 -0.02 0.09 -0.04 2.99 2.89 1pmsA13 PHE 511 H 0.17 0.34 0.00 -0.55 8.34 8.30 1pmsA13 PHE 511 HA 0.13 0.22 0.88 -0.75 4.62 5.09 1pmsA13 PHE 511 HB2 -0.00 -0.00 -0.11 -0.04 3.15 2.99 1pmsA13 PHE 511 HB3 0.08 -0.11 0.05 -0.04 3.06 3.04 1pmsA13 PHE 511 HD2 0.02 -0.07 -0.25 -0.04 7.28 6.94 1pmsA13 PHE 511 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1pmsA13 PHE 511 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 1pmsA13 PHE 512 H 0.50 0.16 0.10 -0.55 8.34 8.54 1pmsA13 PHE 512 HA 0.05 0.26 1.05 -0.75 4.62 5.23 1pmsA13 PHE 512 HB2 0.06 -0.05 0.20 -0.04 3.15 3.32 1pmsA13 PHE 512 HB3 0.04 -0.00 0.09 -0.04 3.06 3.14 1pmsA13 PHE 512 HD2 0.00 -0.05 -0.07 -0.04 7.28 7.12 1pmsA13 PHE 512 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 1pmsA13 PHE 512 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1pmsA13 MET 513 H 0.02 0.25 -0.24 -0.55 8.47 7.95 1pmsA13 MET 513 HA 0.08 0.10 0.71 -0.75 4.52 4.65 1pmsA13 MET 513 HB2 -0.01 -0.10 -0.23 -0.04 2.15 1.77 1pmsA13 MET 513 HB3 -0.00 0.19 0.04 -0.04 2.03 2.22 1pmsA13 MET 513 HG2 0.03 -0.00 -0.10 -0.04 2.63 2.51 1pmsA13 MET 513 HG3 -0.01 -0.05 -0.18 -0.04 2.56 2.28 1pmsA13 MET 513 HE3 -0.16 -0.01 -0.13 -0.04 2.10 1.76 1pmsA13 ARG 514 H 0.11 0.06 -0.14 -0.55 8.46 7.93 1pmsA13 ARG 514 HA 0.03 0.34 0.95 -0.75 4.34 4.91 1pmsA13 ARG 514 HB2 0.08 -0.00 -0.02 -0.04 1.90 1.91 1pmsA13 ARG 514 HB3 0.04 0.05 0.06 -0.04 1.80 1.92 1pmsA13 ARG 514 HG2 0.10 -0.02 -0.02 -0.04 1.67 1.69 1pmsA13 ARG 514 HG3 0.08 -0.08 -0.58 -0.04 1.67 1.05 1pmsA13 ARG 514 HD2 0.45 0.08 0.02 -0.04 3.22 3.72 1pmsA13 ARG 514 HD3 0.25 -0.10 -0.17 -0.04 3.22 3.15 1pmsA13 LYS 515 H 0.08 -0.05 0.10 -0.55 8.42 8.00 1pmsA13 LYS 515 HA 0.03 0.35 0.88 -0.75 4.32 4.83 1pmsA13 LYS 515 HB2 0.03 0.01 0.25 -0.04 1.87 2.12 1pmsA13 LYS 515 HB3 0.03 0.07 0.06 -0.04 1.79 1.91 1pmsA13 LYS 515 HG2 0.03 0.05 0.05 -0.04 1.46 1.55 1pmsA13 LYS 515 HG3 0.07 -0.10 0.11 -0.04 1.46 1.51 1pmsA13 LYS 515 HD2 0.05 0.12 -0.08 -0.04 1.69 1.75 1pmsA13 LYS 515 HD3 0.04 -0.13 0.08 -0.04 1.68 1.64 1pmsA13 LYS 515 HE2 0.11 -0.09 0.08 -0.04 2.99 3.05 1pmsA13 LYS 515 HE3 0.10 -0.05 0.03 -0.04 2.99 3.02 1pmsA13 VAL 516 H 0.05 0.12 -0.58 -0.55 8.24 7.28 1pmsA13 VAL 516 HA 0.05 0.39 0.90 -0.75 4.13 4.72 1pmsA13 VAL 516 HB 0.07 -0.04 -0.12 -0.04 2.12 1.99 1pmsA13 VAL 516 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1pmsA13 VAL 516 HG23 0.05 -0.03 -0.19 -0.04 0.95 0.74 1pmsA13 GLN 517 H 0.06 0.15 0.21 -0.55 8.47 8.34 1pmsA13 GLN 517 HA 0.06 0.15 0.74 -0.75 4.36 4.55 1pmsA13 GLN 517 HB2 0.04 -0.04 0.04 -0.04 2.15 2.16 1pmsA13 GLN 517 HB3 0.04 0.05 -0.05 -0.04 2.02 2.02 1pmsA13 GLN 517 HG2 0.04 0.21 -0.14 -0.04 2.40 2.47 1pmsA13 GLN 517 HG3 0.04 0.00 -0.38 -0.04 2.39 2.00 1pmsA13 GLN 517 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 1pmsA13 GLN 517 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1pmsA13 ILE 518 H 0.07 0.16 0.06 -0.55 8.25 8.00 1pmsA13 ILE 518 HA 0.13 0.08 0.51 -0.75 4.18 4.14 1pmsA13 ILE 518 HB 0.17 0.01 -0.02 -0.04 1.89 2.01 1pmsA13 ILE 518 HG12 0.11 -0.03 -0.50 -0.04 1.49 1.03 1pmsA13 ILE 518 HG13 0.16 -0.08 -0.21 -0.04 1.21 1.03 1pmsA13 ILE 518 HG23 0.05 0.04 0.12 -0.04 0.93 1.10 1pmsA13 ILE 518 HD13 -0.17 0.06 -0.02 -0.04 0.88 0.71 1pmsA13 ASN 519 H 0.09 0.20 -0.13 -0.55 8.53 8.14 1pmsA13 ASN 519 HA 0.05 0.20 0.90 -0.75 4.76 5.15 1pmsA13 ASN 519 HB2 0.04 0.16 0.22 -0.04 2.88 3.25 1pmsA13 ASN 519 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1pmsA13 ASN 519 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.94 1pmsA13 ASN 519 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 1pmsA13 ASP 520 H 0.08 0.22 0.03 -0.55 8.40 8.19 1pmsA13 ASP 520 HA 0.11 0.09 0.73 -0.75 4.63 4.81 1pmsA13 ASP 520 HB2 0.22 0.02 0.06 -0.04 2.71 2.97 1pmsA13 ASP 520 HB3 0.29 -0.01 0.04 -0.04 2.70 2.99 1pmsA13 LYS 521 H -0.04 0.21 0.10 -0.55 8.42 8.13 1pmsA13 LYS 521 HA -0.09 0.23 0.84 -0.75 4.32 4.54 1pmsA13 LYS 521 HB2 -0.11 0.09 -0.10 -0.04 1.87 1.71 1pmsA13 LYS 521 HB3 -0.15 -0.00 0.16 -0.04 1.79 1.75 1pmsA13 LYS 521 HG2 -0.76 -0.02 0.16 -0.04 1.46 0.81 1pmsA13 LYS 521 HG3 -0.36 -0.14 0.11 -0.04 1.46 1.04 1pmsA13 LYS 521 HD2 -0.14 0.04 0.01 -0.04 1.69 1.55 1pmsA13 LYS 521 HD3 -0.28 -0.00 0.04 -0.04 1.68 1.39 1pmsA13 LYS 521 HE2 -0.14 -0.02 0.04 -0.04 2.99 2.83 1pmsA13 LYS 521 HE3 -0.09 0.05 0.01 -0.04 2.99 2.92 1pmsA13 ASP 522 H -0.03 0.19 -0.18 -0.55 8.40 7.84 1pmsA13 ASP 522 HA -0.00 0.23 0.57 -0.75 4.63 4.68 1pmsA13 ASP 522 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1pmsA13 ASP 522 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1pmsA13 ASP 523 H -0.18 0.34 -0.74 -0.55 8.40 7.27 1pmsA13 ASP 523 HA -0.04 0.05 0.30 -0.75 4.63 4.18 1pmsA13 ASP 523 HB2 -0.21 0.02 0.07 -0.04 2.71 2.55 1pmsA13 ASP 523 HB3 -0.09 -0.00 -0.06 -0.04 2.70 2.52 1pmsA13 THR 524 H 0.02 0.14 -0.32 -0.55 8.28 7.57 1pmsA13 THR 524 HA 0.04 0.21 0.79 -0.75 4.39 4.67 1pmsA13 THR 524 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 1pmsA13 THR 524 HG23 0.05 0.00 -0.28 -0.04 1.22 0.95 1pmsA13 SER 525 H 0.04 0.20 0.12 -0.55 8.46 8.27 1pmsA13 SER 525 HA 0.08 0.11 0.32 -0.75 4.49 4.24 1pmsA13 SER 525 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1pmsA13 SER 525 HB3 0.03 0.00 -0.00 -0.04 3.93 3.92 1pmsA13 GLU 526 H 0.09 -0.13 -0.68 -0.55 8.60 7.34 1pmsA13 GLU 526 HA 0.06 0.08 0.45 -0.75 4.29 4.12 1pmsA13 GLU 526 HB2 0.06 -0.05 -0.01 -0.04 2.09 2.06 1pmsA13 GLU 526 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 1pmsA13 GLU 526 HG2 0.04 -0.07 -0.05 -0.04 2.34 2.22 1pmsA13 GLU 526 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 1pmsA13 TYR 527 H 0.22 0.10 -0.17 -0.55 8.29 7.89 1pmsA13 TYR 527 HA -0.06 -0.01 0.34 -0.75 4.56 4.07 1pmsA13 TYR 527 HB2 -0.01 -0.02 0.22 -0.04 3.06 3.20 1pmsA13 TYR 527 HB3 -0.05 0.11 0.16 -0.04 2.98 3.16 1pmsA13 TYR 527 HD2 -0.04 -0.08 0.09 -0.04 7.15 7.08 1pmsA13 TYR 527 HE2 -0.03 -0.01 0.03 -0.04 6.85 6.80 1pmsA13 LYS 528 H 0.11 0.02 0.15 -0.55 8.42 8.14 1pmsA13 LYS 528 HA -0.45 0.16 0.50 -0.75 4.32 3.78 1pmsA13 LYS 528 HB2 -0.08 0.01 0.13 -0.04 1.87 1.89 1pmsA13 LYS 528 HB3 -0.16 -0.09 -0.07 -0.04 1.79 1.43 1pmsA13 LYS 528 HG2 -0.16 -0.06 0.00 -0.04 1.46 1.20 1pmsA13 LYS 528 HG3 -0.27 -0.02 0.09 -0.04 1.46 1.22 1pmsA13 LYS 528 HD2 -0.16 0.01 0.01 -0.04 1.69 1.51 1pmsA13 LYS 528 HD3 -0.20 0.06 -0.03 -0.04 1.68 1.46 1pmsA13 LYS 528 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.83 1pmsA13 LYS 528 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.83 1pmsA13 HIS 529 H -0.47 0.12 0.05 -0.55 8.41 7.57 1pmsA13 HIS 529 HA -0.17 0.22 0.85 -0.75 4.63 4.78 1pmsA13 HIS 529 HB2 -0.10 -0.03 0.24 -0.04 3.26 3.33 1pmsA13 HIS 529 HB3 -0.09 -0.01 0.14 -0.04 3.20 3.19 1pmsA13 HIS 529 HD2 -0.03 0.06 -0.40 -0.04 6.97 6.56 1pmsA13 HIS 529 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.65 1pmsA13 ALA 530 H -0.35 0.22 -0.31 -0.55 8.40 7.41 1pmsA13 ALA 530 HA -0.95 0.09 0.78 -0.75 4.34 3.51 1pmsA13 ALA 530 HB3 -0.32 -0.01 0.10 -0.04 1.41 1.14 1pmsA13 PHE 531 H -0.52 0.52 0.26 -0.55 8.34 8.05 1pmsA13 PHE 531 HA -0.13 0.13 0.66 -0.75 4.62 4.53 1pmsA13 PHE 531 HB2 -0.48 -0.02 -0.03 -0.04 3.15 2.59 1pmsA13 PHE 531 HB3 -0.11 -0.03 -0.11 -0.04 3.06 2.77 1pmsA13 PHE 531 HD2 -0.37 -0.03 -0.06 -0.04 7.28 6.78 1pmsA13 PHE 531 HE2 -0.00 -0.09 -0.03 -0.04 7.38 7.21 1pmsA13 PHE 531 HZ 0.04 -0.17 -0.69 -0.04 7.32 6.45 1pmsA13 GLU 532 H 0.02 0.43 0.12 -0.55 8.60 8.61 1pmsA13 GLU 532 HA -0.00 0.10 0.94 -0.75 4.29 4.56 1pmsA13 GLU 532 HB2 0.02 0.04 0.20 -0.04 2.09 2.30 1pmsA13 GLU 532 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 1pmsA13 GLU 532 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.10 1pmsA13 GLU 532 HG3 -0.03 0.00 0.08 -0.04 2.34 2.36 1pmsA13 ILE 533 H 0.16 0.36 0.04 -0.55 8.25 8.26 1pmsA13 ILE 533 HA 0.12 0.43 0.77 -0.75 4.18 4.74 1pmsA13 ILE 533 HB 0.33 0.39 0.14 -0.04 1.89 2.70 1pmsA13 ILE 533 HG12 0.40 0.03 -0.13 -0.04 1.49 1.75 1pmsA13 ILE 533 HG13 0.20 -0.04 -0.40 -0.04 1.21 0.93 1pmsA13 ILE 533 HG23 0.11 -0.06 -0.17 -0.04 0.93 0.77 1pmsA13 ILE 533 HD13 0.27 -0.01 -0.26 -0.04 0.88 0.85 1pmsA13 ILE 534 H 0.07 0.23 0.29 -0.55 8.25 8.29 1pmsA13 ILE 534 HA 0.04 -0.03 1.08 -0.75 4.18 4.52 1pmsA13 ILE 534 HB 0.04 0.00 0.08 -0.04 1.89 1.98 1pmsA13 ILE 534 HG12 0.03 -0.01 0.04 -0.04 1.49 1.51 1pmsA13 ILE 534 HG13 0.04 0.03 -0.43 -0.04 1.21 0.81 1pmsA13 ILE 534 HG23 0.03 0.07 0.03 -0.04 0.93 1.02 1pmsA13 ILE 534 HD13 0.03 0.00 -0.04 -0.04 0.88 0.82 1pmsA13 LEU 535 H 0.03 0.45 0.12 -0.55 8.37 8.43 1pmsA13 LEU 535 HA 0.06 0.19 0.66 -0.75 4.35 4.50 1pmsA13 LEU 535 HB2 0.05 -0.17 0.10 -0.04 1.64 1.57 1pmsA13 LEU 535 HB3 0.07 -0.04 0.12 -0.04 1.64 1.74 1pmsA13 LEU 535 HG 0.03 -0.04 -0.25 -0.04 1.64 1.34 1pmsA13 LEU 535 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 1pmsA13 LEU 535 HD23 0.14 0.02 -0.01 -0.04 0.89 0.99 1pmsA13 LYS 536 H 0.04 0.15 0.15 -0.55 8.42 8.21 1pmsA13 LYS 536 HA 0.03 0.25 0.75 -0.75 4.32 4.59 1pmsA13 LYS 536 HB2 0.03 -0.08 0.17 -0.04 1.87 1.95 1pmsA13 LYS 536 HB3 0.02 0.01 0.22 -0.04 1.79 1.99 1pmsA13 LYS 536 HG2 0.03 -0.00 -0.09 -0.04 1.46 1.36 1pmsA13 LYS 536 HG3 0.03 0.22 0.15 -0.04 1.46 1.82 1pmsA13 LYS 536 HD2 0.02 -0.04 0.08 -0.04 1.69 1.70 1pmsA13 LYS 536 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1pmsA13 LYS 536 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1pmsA13 LYS 536 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1pmsA13 ASP 537 H 0.03 -0.17 -0.46 -0.55 8.40 7.27 1pmsA13 ASP 537 HA 0.01 0.26 0.88 -0.75 4.63 5.04 1pmsA13 ASP 537 HB2 0.04 -0.13 0.07 -0.04 2.71 2.65 1pmsA13 ASP 537 HB3 0.03 0.05 -0.06 -0.04 2.70 2.67 1pmsA13 GLY 538 H 0.03 -0.23 0.07 -0.55 8.43 7.76 1pmsA13 GLY 538 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 1pmsA13 GLY 538 HA3 0.02 0.12 0.52 -0.51 4.01 4.17 1pmsA13 ASN 539 H 0.03 -0.07 0.20 -0.55 8.53 8.14 1pmsA13 ASN 539 HA 0.02 0.29 0.82 -0.75 4.76 5.13 1pmsA13 ASN 539 HB2 0.05 -0.12 -0.06 -0.04 2.88 2.71 1pmsA13 ASN 539 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 1pmsA13 ASN 539 HD21 0.04 0.08 -0.39 -0.04 7.03 6.72 1pmsA13 ASN 539 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 1pmsA13 SER 540 H -0.00 0.27 0.16 -0.55 8.46 8.34 1pmsA13 SER 540 HA 0.02 -0.02 0.99 -0.75 4.49 4.72 1pmsA13 SER 540 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 1pmsA13 SER 540 HB3 0.03 0.15 0.07 -0.04 3.93 4.13 1pmsA13 VAL 541 H 0.04 0.24 -0.23 -0.55 8.24 7.74 1pmsA13 VAL 541 HA -0.03 0.19 0.72 -0.75 4.13 4.26 1pmsA13 VAL 541 HB 0.06 -0.06 -0.07 -0.04 2.12 2.01 1pmsA13 VAL 541 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1pmsA13 VAL 541 HG23 -0.13 -0.00 -0.23 -0.04 0.95 0.55 1pmsA13 ILE 542 H 0.06 0.32 -0.09 -0.55 8.25 7.99 1pmsA13 ILE 542 HA 0.10 0.08 1.02 -0.75 4.18 4.62 1pmsA13 ILE 542 HB 0.01 0.06 0.02 -0.04 1.89 1.94 1pmsA13 ILE 542 HG12 0.02 0.05 -0.07 -0.04 1.49 1.45 1pmsA13 ILE 542 HG13 0.00 0.01 -0.04 -0.04 1.21 1.13 1pmsA13 ILE 542 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 1pmsA13 ILE 542 HD13 0.06 -0.06 -0.29 -0.04 0.88 0.55 1pmsA13 PHE 543 H -0.39 0.35 0.32 -0.55 8.34 8.07 1pmsA13 PHE 543 HA -0.06 0.11 0.93 -0.75 4.62 4.84 1pmsA13 PHE 543 HB2 -0.17 -0.09 0.14 -0.04 3.15 3.00 1pmsA13 PHE 543 HB3 -0.12 0.03 -0.08 -0.04 3.06 2.86 1pmsA13 PHE 543 HD2 -0.06 -0.04 -0.18 -0.04 7.28 6.96 1pmsA13 PHE 543 HE2 0.15 -0.03 -0.06 -0.04 7.38 7.40 1pmsA13 PHE 543 HZ 0.10 -0.00 -0.19 -0.04 7.32 7.19 1pmsA13 SER 544 H 0.04 0.33 0.00 -0.55 8.46 8.28 1pmsA13 SER 544 HA -0.14 0.10 0.83 -0.75 4.49 4.53 1pmsA13 SER 544 HB2 -0.13 -0.04 -0.24 -0.04 3.95 3.49 1pmsA13 SER 544 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.81 1pmsA13 ALA 545 H 0.12 0.17 0.23 -0.55 8.40 8.37 1pmsA13 ALA 545 HA -0.03 0.06 0.67 -0.75 4.34 4.28 1pmsA13 ALA 545 HB3 0.13 0.04 0.02 -0.04 1.41 1.55 1pmsA13 LYS 546 H 0.02 0.18 0.07 -0.55 8.42 8.14 1pmsA13 LYS 546 HA 0.03 0.18 0.54 -0.75 4.32 4.32 1pmsA13 LYS 546 HB2 0.03 -0.04 0.14 -0.04 1.87 1.96 1pmsA13 LYS 546 HB3 0.04 0.02 0.25 -0.04 1.79 2.07 1pmsA13 LYS 546 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 1pmsA13 LYS 546 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.45 1pmsA13 LYS 546 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1pmsA13 LYS 546 HD3 0.04 0.09 0.01 -0.04 1.68 1.77 1pmsA13 LYS 546 HE2 0.05 -0.03 0.07 -0.04 2.99 3.04 1pmsA13 LYS 546 HE3 0.03 -0.03 0.06 -0.04 2.99 3.01 1pmsA13 SER 547 H 0.07 0.52 -0.58 -0.55 8.46 7.92 1pmsA13 SER 547 HA 0.04 0.18 0.49 -0.75 4.49 4.45 1pmsA13 SER 547 HB2 0.09 -0.04 -0.26 -0.04 3.95 3.70 1pmsA13 SER 547 HB3 0.08 -0.36 0.07 -0.04 3.93 3.67 1pmsA13 ALA 548 H 0.04 0.19 0.20 -0.55 8.40 8.28 1pmsA13 ALA 548 HA 0.06 0.25 0.76 -0.75 4.34 4.66 1pmsA13 ALA 548 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1pmsA13 GLU 549 H 0.06 0.08 0.14 -0.55 8.60 8.34 1pmsA13 GLU 549 HA 0.07 0.20 0.56 -0.75 4.29 4.37 1pmsA13 GLU 549 HB2 0.05 -0.04 0.14 -0.04 2.09 2.19 1pmsA13 GLU 549 HB3 0.05 0.08 -0.03 -0.04 1.99 2.05 1pmsA13 GLU 549 HG2 0.04 0.06 0.04 -0.04 2.34 2.43 1pmsA13 GLU 549 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 1pmsA13 GLU 550 H 0.10 -0.04 -0.27 -0.55 8.60 7.85 1pmsA13 GLU 550 HA 0.17 0.21 0.54 -0.75 4.29 4.45 1pmsA13 GLU 550 HB2 0.17 0.10 0.04 -0.04 2.09 2.35 1pmsA13 GLU 550 HB3 0.12 -0.06 0.01 -0.04 1.99 2.02 1pmsA13 GLU 550 HG2 0.14 -0.07 -0.26 -0.04 2.34 2.10 1pmsA13 GLU 550 HG3 0.22 0.02 -0.32 -0.04 2.34 2.22 1pmsA13 LYS 551 H 0.18 0.15 -0.50 -0.55 8.42 7.70 1pmsA13 LYS 551 HA 0.37 -0.05 0.48 -0.75 4.32 4.37 1pmsA13 LYS 551 HB2 0.39 -0.02 0.10 -0.04 1.87 2.29 1pmsA13 LYS 551 HB3 0.17 0.18 0.28 -0.04 1.79 2.39 1pmsA13 LYS 551 HG2 0.17 -0.21 0.14 -0.04 1.46 1.52 1pmsA13 LYS 551 HG3 0.37 -0.02 0.04 -0.04 1.46 1.81 1pmsA13 LYS 551 HD2 0.02 0.05 0.04 -0.04 1.69 1.75 1pmsA13 LYS 551 HD3 0.06 0.05 0.18 -0.04 1.68 1.92 1pmsA13 LYS 551 HE2 0.07 -0.11 0.17 -0.04 2.99 3.07 1pmsA13 LYS 551 HE3 0.16 -0.02 0.04 -0.04 2.99 3.13 1pmsA13 ASN 552 H 0.23 0.33 -0.37 -0.55 8.53 8.18 1pmsA13 ASN 552 HA -0.14 0.03 0.37 -0.75 4.76 4.27 1pmsA13 ASN 552 HB2 0.09 0.08 0.03 -0.04 2.88 3.04 1pmsA13 ASN 552 HB3 0.05 -0.01 0.06 -0.04 2.79 2.84 1pmsA13 ASN 552 HD21 0.08 -0.02 0.01 -0.04 7.03 7.06 1pmsA13 ASN 552 HD22 0.11 -0.02 0.00 -0.04 7.74 7.80 1pmsA13 ASN 553 H 0.17 0.07 -1.09 -0.55 8.53 7.13 1pmsA13 ASN 553 HA 0.03 0.07 0.43 -0.75 4.76 4.53 1pmsA13 ASN 553 HB2 0.18 -0.02 0.30 -0.04 2.88 3.30 1pmsA13 ASN 553 HB3 0.21 -0.05 0.11 -0.04 2.79 3.02 1pmsA13 ASN 553 HD21 -0.11 -0.04 -0.06 -0.04 7.03 6.79 1pmsA13 ASN 553 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 1pmsA13 TRP 554 H 0.58 0.36 0.00 -0.55 7.97 8.37 1pmsA13 TRP 554 HA 0.00 0.10 0.37 -0.75 4.62 4.33 1pmsA13 TRP 554 HB2 0.31 0.03 0.07 -0.04 3.23 3.60 1pmsA13 TRP 554 HB3 0.07 0.00 -0.06 -0.04 3.23 3.20 1pmsA13 TRP 554 HD1 0.08 0.16 0.09 -0.04 7.22 7.51 1pmsA13 TRP 554 HE1 0.03 -0.07 -0.15 -0.04 10.20 9.98 1pmsA13 TRP 554 HE3 -0.29 -0.01 -0.12 -0.04 7.59 7.13 1pmsA13 TRP 554 HZ2 -0.05 -0.17 -0.42 -0.04 7.44 6.75 1pmsA13 TRP 554 HZ3 -0.21 0.07 -0.22 -0.04 7.13 6.73 1pmsA13 TRP 554 HH2 -0.17 0.01 -0.85 -0.04 7.19 6.15 1pmsA13 MET 555 H -0.12 0.31 -0.44 -0.55 8.47 7.67 1pmsA13 MET 555 HA -0.12 -0.02 0.31 -0.75 4.52 3.93 1pmsA13 MET 555 HB2 -1.88 -0.05 -0.01 -0.04 2.15 0.17 1pmsA13 MET 555 HB3 -0.87 0.06 0.08 -0.04 2.03 1.26 1pmsA13 MET 555 HG2 -0.18 0.11 -0.27 -0.04 2.63 2.26 1pmsA13 MET 555 HG3 -0.17 -0.08 -0.16 -0.04 2.56 2.11 1pmsA13 MET 555 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1pmsA13 ALA 556 H -0.07 0.51 -0.34 -0.55 8.40 7.95 1pmsA13 ALA 556 HA -0.02 0.01 0.50 -0.75 4.34 4.08 1pmsA13 ALA 556 HB3 -0.01 0.07 0.10 -0.04 1.41 1.52 1pmsA13 ALA 557 H -0.04 0.45 -0.15 -0.55 8.40 8.11 1pmsA13 ALA 557 HA -0.04 0.03 0.40 -0.75 4.34 3.98 1pmsA13 ALA 557 HB3 -0.16 0.06 0.05 -0.04 1.41 1.31 1pmsA13 LEU 558 H 0.01 0.29 -0.69 -0.55 8.37 7.43 1pmsA13 LEU 558 HA 0.02 0.14 0.54 -0.75 4.35 4.29 1pmsA13 LEU 558 HB2 0.07 0.01 0.18 -0.04 1.64 1.86 1pmsA13 LEU 558 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.56 1pmsA13 LEU 558 HG 0.09 0.22 0.01 -0.04 1.64 1.92 1pmsA13 LEU 558 HD13 0.33 -0.03 -0.15 -0.04 0.93 1.04 1pmsA13 LEU 558 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 1pmsA13 ILE 559 H 0.03 0.39 0.12 -0.55 8.25 8.25 1pmsA13 ILE 559 HA 0.05 0.06 0.46 -0.75 4.18 4.00 1pmsA13 ILE 559 HB 0.03 0.09 0.19 -0.04 1.89 2.16 1pmsA13 ILE 559 HG12 0.04 0.02 0.10 -0.04 1.49 1.60 1pmsA13 ILE 559 HG13 0.04 0.03 0.10 -0.04 1.21 1.33 1pmsA13 ILE 559 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 1pmsA13 ILE 559 HD13 0.05 -0.02 0.04 -0.04 0.88 0.90 1pmsA13 SER 560 H 0.05 0.19 -0.90 -0.55 8.46 7.26 1pmsA13 SER 560 HA 0.31 0.02 0.54 -0.75 4.49 4.61 1pmsA13 SER 560 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 1pmsA13 SER 560 HB3 0.03 0.00 0.13 -0.04 3.93 4.05 1pmsA13 LEU 561 H -0.00 0.39 -0.20 -0.55 8.37 8.02 1pmsA13 LEU 561 HA -0.20 -0.01 0.58 -0.75 4.35 3.96 1pmsA13 LEU 561 HB2 -0.05 0.22 0.28 -0.04 1.64 2.05 1pmsA13 LEU 561 HB3 -0.06 0.04 0.01 -0.04 1.64 1.59 1pmsA13 LEU 561 HG -0.12 -0.02 0.08 -0.04 1.64 1.54 1pmsA13 LEU 561 HD13 -0.06 -0.06 0.06 -0.04 0.93 0.83 1pmsA13 LEU 561 HD23 -0.13 -0.03 0.07 -0.04 0.89 0.76 1pmsA13 GLN 562 H 0.01 0.25 -0.20 -0.55 8.47 7.98 1pmsA13 GLN 562 HA -0.01 0.10 0.35 -0.75 4.36 4.04 1pmsA13 GLN 562 HB2 0.03 -0.00 0.12 -0.04 2.15 2.25 1pmsA13 GLN 562 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 1pmsA13 GLN 562 HG2 0.02 0.08 0.05 -0.04 2.40 2.51 1pmsA13 GLN 562 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 1pmsA13 GLN 562 HE21 0.03 0.00 -0.04 -0.04 6.97 6.92 1pmsA13 GLN 562 HE22 0.04 -0.05 -0.06 -0.04 7.69 7.58 1pmsA13 TYR 563 H 0.13 0.20 -0.37 -0.55 8.29 7.70 1pmsA13 TYR 563 HA -0.00 0.05 0.44 -0.75 4.56 4.29 1pmsA13 TYR 563 HB2 -0.00 -0.06 0.05 -0.04 3.06 3.01 1pmsA13 TYR 563 HB3 -0.00 0.04 0.12 -0.04 2.98 3.09 1pmsA13 TYR 563 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.09 1pmsA13 TYR 563 HE2 -0.01 -0.07 0.05 -0.04 6.85 6.78 1pmsA13 ARG 564 H -1.65 0.22 -0.12 -0.55 8.46 6.37 1pmsA13 ARG 564 HA -0.43 -0.03 0.40 -0.75 4.34 3.53 1pmsA13 ARG 564 HB2 -0.33 -0.05 0.01 -0.04 1.90 1.50 1pmsA13 ARG 564 HB3 -0.76 -0.05 0.12 -0.04 1.80 1.07 1pmsA13 ARG 564 HG2 -0.66 0.10 0.24 -0.04 1.67 1.31 1pmsA13 ARG 564 HG3 -0.31 -0.07 0.17 -0.04 1.67 1.41 1pmsA13 ARG 564 HD2 -0.57 -0.04 0.09 -0.04 3.22 2.66 1pmsA13 ARG 564 HD3 -0.24 -0.06 -0.27 -0.04 3.22 2.61 1pmsA13 SER 565 H -0.27 0.26 -0.05 -0.55 8.46 7.86 1pmsA13 SER 565 HA -0.09 0.01 0.27 -0.75 4.49 3.93 1pmsA13 SER 565 HB2 -0.09 -0.12 0.06 -0.04 3.95 3.76 1pmsA13 SER 565 HB3 -0.09 0.26 0.09 -0.04 3.93 4.14