============================================================================= 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 99.961 -2.754 6.899 -99.200 -91.000 TRP6 19 1.020 102.309 -3.129 7.197 -99.200 -91.000 PHE 31 1.000 97.586 1.309 10.795 -99.200 -91.000 HIS 44 0.900 105.576 2.463 -13.687 -99.200 -91.000 HIS 47 0.900 100.062 -0.244 -5.332 -99.200 -91.000 PHE 49 1.000 102.721 -2.819 -0.356 -99.200 -91.000 PHE 51 1.000 107.239 -3.540 10.592 -99.200 -91.000 HIS 62 0.900 95.989 0.112 -13.532 -99.200 -91.000 TYR 75 0.840 101.549 -12.859 -8.751 -99.200 -91.000 PHE 81 1.000 116.622 -3.223 -0.117 -99.200 -91.000 PHE 82 1.000 116.700 -6.277 6.585 -99.200 -91.000 TYR 97 0.840 113.039 19.657 -12.204 -99.200 -91.000 HIS 99 0.900 110.274 18.061 -2.038 -99.200 -91.000 PHE 101 1.000 111.477 13.932 1.190 -99.200 -91.000 PHE 113 1.000 111.930 7.345 0.356 -99.200 -91.000 TRP 124 1.040 105.703 6.368 1.809 -99.200 -91.000 TRP6 124 1.020 105.826 3.983 1.951 -99.200 -91.000 TYR 133 0.840 112.292 12.601 17.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmsA2 SER 431 HA 0.00 0.05 0.14 -0.75 4.49 3.93 1pmsA2 SER 431 HB2 0.00 -0.05 0.15 -0.04 3.95 4.02 1pmsA2 SER 431 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 1pmsA2 LYS 432 H 0.01 0.18 0.09 -0.55 8.42 8.14 1pmsA2 LYS 432 HA 0.01 0.16 0.60 -0.75 4.32 4.33 1pmsA2 LYS 432 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1pmsA2 LYS 432 HB3 0.01 0.00 0.19 -0.04 1.79 1.95 1pmsA2 LYS 432 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 1pmsA2 LYS 432 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1pmsA2 LYS 432 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1pmsA2 LYS 432 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1pmsA2 LYS 432 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1pmsA2 LYS 432 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1pmsA2 GLN 433 H 0.01 0.18 -0.68 -0.55 8.47 7.43 1pmsA2 GLN 433 HA 0.01 0.12 0.59 -0.75 4.36 4.33 1pmsA2 GLN 433 HB2 0.00 0.12 -0.03 -0.04 2.15 2.20 1pmsA2 GLN 433 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1pmsA2 GLN 433 HG2 0.01 -0.05 -0.14 -0.04 2.40 2.17 1pmsA2 GLN 433 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 1pmsA2 GLN 433 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 1pmsA2 GLN 433 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1pmsA2 LEU 434 H 0.01 0.26 -0.82 -0.55 8.37 7.27 1pmsA2 LEU 434 HA 0.00 0.10 0.34 -0.75 4.35 4.04 1pmsA2 LEU 434 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 1pmsA2 LEU 434 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1pmsA2 LEU 434 HG 0.01 0.02 0.09 -0.04 1.64 1.72 1pmsA2 LEU 434 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1pmsA2 LEU 434 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1pmsA2 ALA 435 H 0.02 0.20 -0.26 -0.55 8.40 7.82 1pmsA2 ALA 435 HA 0.03 0.11 0.48 -0.75 4.34 4.21 1pmsA2 ALA 435 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 1pmsA2 ILE 436 H 0.02 0.10 -0.43 -0.55 8.25 7.40 1pmsA2 ILE 436 HA 0.01 0.07 0.52 -0.75 4.18 4.03 1pmsA2 ILE 436 HB -0.00 0.09 0.02 -0.04 1.89 1.95 1pmsA2 ILE 436 HG12 0.02 -0.12 0.11 -0.04 1.49 1.45 1pmsA2 ILE 436 HG13 0.01 0.04 0.02 -0.04 1.21 1.23 1pmsA2 ILE 436 HG23 -0.03 0.00 0.04 -0.04 0.93 0.90 1pmsA2 ILE 436 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.73 1pmsA2 LYS 437 H 0.00 0.32 -0.48 -0.55 8.42 7.71 1pmsA2 LYS 437 HA -0.02 0.08 0.50 -0.75 4.32 4.12 1pmsA2 LYS 437 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 1pmsA2 LYS 437 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 1pmsA2 LYS 437 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.39 1pmsA2 LYS 437 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 1pmsA2 LYS 437 HD2 -0.01 0.20 -0.15 -0.04 1.69 1.70 1pmsA2 LYS 437 HD3 -0.00 0.00 -0.18 -0.04 1.68 1.46 1pmsA2 LYS 437 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1pmsA2 LYS 437 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 1pmsA2 LYS 438 H -0.01 0.27 -0.33 -0.55 8.42 7.81 1pmsA2 LYS 438 HA -0.04 0.05 0.39 -0.75 4.32 3.97 1pmsA2 LYS 438 HB2 0.01 0.04 0.10 -0.04 1.87 1.97 1pmsA2 LYS 438 HB3 -0.02 -0.00 -0.00 -0.04 1.79 1.72 1pmsA2 LYS 438 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1pmsA2 LYS 438 HG3 0.01 0.12 0.19 -0.04 1.46 1.74 1pmsA2 LYS 438 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1pmsA2 LYS 438 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1pmsA2 LYS 438 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1pmsA2 LYS 438 HE3 0.04 0.03 0.16 -0.04 2.99 3.18 1pmsA2 MET 439 H -0.01 0.28 -0.18 -0.55 8.47 8.00 1pmsA2 MET 439 HA -0.07 -0.01 0.25 -0.75 4.52 3.95 1pmsA2 MET 439 HB2 0.01 -0.00 0.05 -0.04 2.15 2.17 1pmsA2 MET 439 HB3 -0.02 0.18 -0.04 -0.04 2.03 2.11 1pmsA2 MET 439 HG2 -0.02 -0.07 0.06 -0.04 2.63 2.55 1pmsA2 MET 439 HG3 0.03 0.00 -0.05 -0.04 2.56 2.50 1pmsA2 MET 439 HE3 -0.01 0.01 -0.15 -0.04 2.10 1.91 1pmsA2 ASN 440 H -0.06 0.22 -1.12 -0.55 8.53 7.02 1pmsA2 ASN 440 HA -0.11 0.05 0.49 -0.75 4.76 4.44 1pmsA2 ASN 440 HB2 -0.07 0.24 0.20 -0.04 2.88 3.21 1pmsA2 ASN 440 HB3 -0.09 -0.04 0.01 -0.04 2.79 2.64 1pmsA2 ASN 440 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 1pmsA2 ASN 440 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1pmsA2 GLU 441 H -0.09 0.41 0.16 -0.55 8.60 8.53 1pmsA2 GLU 441 HA -0.12 0.02 0.40 -0.75 4.29 3.84 1pmsA2 GLU 441 HB2 -0.08 0.06 0.13 -0.04 2.09 2.16 1pmsA2 GLU 441 HB3 -0.09 -0.02 0.11 -0.04 1.99 1.95 1pmsA2 GLU 441 HG2 -0.06 -0.00 0.05 -0.04 2.34 2.28 1pmsA2 GLU 441 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.23 1pmsA2 ILE 442 H -0.17 0.36 -0.97 -0.55 8.25 6.91 1pmsA2 ILE 442 HA -0.27 0.11 0.52 -0.75 4.18 3.78 1pmsA2 ILE 442 HB -0.25 0.08 0.01 -0.04 1.89 1.69 1pmsA2 ILE 442 HG12 -0.15 0.00 -0.16 -0.04 1.49 1.14 1pmsA2 ILE 442 HG13 -0.13 0.17 -0.32 -0.04 1.21 0.89 1pmsA2 ILE 442 HG23 -0.62 -0.01 -0.21 -0.04 0.93 0.05 1pmsA2 ILE 442 HD13 -0.05 -0.06 -0.35 -0.04 0.88 0.37 1pmsA2 GLN 443 H -0.32 0.63 0.03 -0.55 8.47 8.26 1pmsA2 GLN 443 HA -0.73 -0.04 0.31 -0.75 4.36 3.15 1pmsA2 GLN 443 HB2 -0.40 0.08 0.10 -0.04 2.15 1.89 1pmsA2 GLN 443 HB3 -0.35 0.07 -0.01 -0.04 2.02 1.70 1pmsA2 GLN 443 HG2 -1.10 -0.12 -0.08 -0.04 2.40 1.06 1pmsA2 GLN 443 HG3 -1.87 -0.00 -0.12 -0.04 2.39 0.36 1pmsA2 GLN 443 HE21 -0.09 0.04 -0.09 -0.04 6.97 6.79 1pmsA2 GLN 443 HE22 -0.05 -0.03 -0.09 -0.04 7.69 7.48 1pmsA2 LYS 444 H -0.27 0.20 -0.87 -0.55 8.42 6.92 1pmsA2 LYS 444 HA -0.21 0.14 0.68 -0.75 4.32 4.17 1pmsA2 LYS 444 HB2 -0.15 -0.00 0.05 -0.04 1.87 1.72 1pmsA2 LYS 444 HB3 -0.14 -0.02 -0.03 -0.04 1.79 1.55 1pmsA2 LYS 444 HG2 -0.20 -0.04 -0.09 -0.04 1.46 1.08 1pmsA2 LYS 444 HG3 -0.15 -0.05 -0.19 -0.04 1.46 1.03 1pmsA2 LYS 444 HD2 -0.15 -0.02 -0.05 -0.04 1.69 1.43 1pmsA2 LYS 444 HD3 -0.19 0.00 -0.06 -0.04 1.68 1.39 1pmsA2 LYS 444 HE2 -0.22 -0.01 -0.07 -0.04 2.99 2.65 1pmsA2 LYS 444 HE3 -0.17 -0.01 -0.07 -0.04 2.99 2.69 1pmsA2 ASN 445 H -0.20 0.39 -0.16 -0.55 8.53 8.02 1pmsA2 ASN 445 HA -0.10 0.03 0.37 -0.75 4.76 4.31 1pmsA2 ASN 445 HB2 -0.13 0.35 0.28 -0.04 2.88 3.34 1pmsA2 ASN 445 HB3 -0.13 -0.03 0.01 -0.04 2.79 2.60 1pmsA2 ASN 445 HD21 -0.07 0.02 0.08 -0.04 7.03 7.01 1pmsA2 ASN 445 HD22 -0.04 -0.04 0.06 -0.04 7.74 7.68 1pmsA2 ILE 446 H -0.26 -0.05 -0.98 -0.55 8.25 6.41 1pmsA2 ILE 446 HA -0.05 0.22 0.81 -0.75 4.18 4.41 1pmsA2 ILE 446 HB -0.09 -0.40 -0.07 -0.04 1.89 1.29 1pmsA2 ILE 446 HG12 -0.57 0.14 -0.16 -0.04 1.49 0.86 1pmsA2 ILE 446 HG13 -0.54 -0.08 -0.02 -0.04 1.21 0.53 1pmsA2 ILE 446 HG23 0.16 0.08 -0.39 -0.04 0.93 0.74 1pmsA2 ILE 446 HD13 -1.94 -0.04 -0.24 -0.04 0.88 -1.38 1pmsA2 ASP 447 H -0.28 0.12 -0.33 -0.55 8.40 7.35 1pmsA2 ASP 447 HA -0.22 0.15 0.44 -0.75 4.63 4.24 1pmsA2 ASP 447 HB2 -0.09 0.01 -0.49 -0.04 2.71 2.11 1pmsA2 ASP 447 HB3 -0.06 -0.01 0.22 -0.04 2.70 2.80 1pmsA2 GLY 448 H -0.26 -0.17 -0.53 -0.55 8.43 6.92 1pmsA2 GLY 448 HA2 -0.53 0.05 0.22 -0.51 4.01 3.24 1pmsA2 GLY 448 HA3 0.16 0.18 0.56 -0.51 4.01 4.41 1pmsA2 TRP 449 H 0.04 -0.01 -0.15 -0.55 7.97 7.30 1pmsA2 TRP 449 HA 0.11 0.09 0.19 -0.75 4.62 4.25 1pmsA2 TRP 449 HB2 0.22 0.14 -0.55 -0.04 3.23 3.00 1pmsA2 TRP 449 HB3 0.20 -0.02 0.14 -0.04 3.23 3.51 1pmsA2 TRP 449 HD1 0.14 0.15 -0.14 -0.04 7.22 7.33 1pmsA2 TRP 449 HE1 -0.06 -0.37 -0.06 -0.04 10.20 9.67 1pmsA2 TRP 449 HE3 0.24 -0.03 -0.21 -0.04 7.59 7.55 1pmsA2 TRP 449 HZ2 -0.22 0.01 -0.26 -0.04 7.44 6.93 1pmsA2 TRP 449 HZ3 0.30 -0.03 -0.41 -0.04 7.13 6.95 1pmsA2 TRP 449 HH2 -0.13 -0.13 -0.11 -0.04 7.19 6.79 1pmsA2 GLU 450 H 0.24 0.00 -0.79 -0.55 8.60 7.51 1pmsA2 GLU 450 HA 0.15 0.20 0.55 -0.75 4.29 4.44 1pmsA2 GLU 450 HB2 0.23 -0.01 -0.11 -0.04 2.09 2.16 1pmsA2 GLU 450 HB3 0.13 -0.01 0.05 -0.04 1.99 2.11 1pmsA2 GLU 450 HG2 0.11 -0.05 0.09 -0.04 2.34 2.46 1pmsA2 GLU 450 HG3 0.18 0.29 -0.06 -0.04 2.34 2.71 1pmsA2 GLY 451 H 0.17 0.06 -0.88 -0.55 8.43 7.24 1pmsA2 GLY 451 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 1pmsA2 GLY 451 HA3 0.05 0.00 0.25 -0.51 4.01 3.81 1pmsA2 LYS 452 H 0.13 0.03 0.03 -0.55 8.42 8.06 1pmsA2 LYS 452 HA 0.13 0.21 0.74 -0.75 4.32 4.64 1pmsA2 LYS 452 HB2 0.11 0.03 0.18 -0.04 1.87 2.14 1pmsA2 LYS 452 HB3 0.10 0.01 0.23 -0.04 1.79 2.09 1pmsA2 LYS 452 HG2 0.06 -0.04 -0.18 -0.04 1.46 1.25 1pmsA2 LYS 452 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 1pmsA2 LYS 452 HD2 0.02 0.08 0.04 -0.04 1.69 1.79 1pmsA2 LYS 452 HD3 0.04 -0.00 0.04 -0.04 1.68 1.72 1pmsA2 LYS 452 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.90 1pmsA2 LYS 452 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1pmsA2 ASP 453 H 0.20 0.32 0.19 -0.55 8.40 8.56 1pmsA2 ASP 453 HA 0.78 0.05 0.37 -0.75 4.63 5.08 1pmsA2 ASP 453 HB2 0.65 0.19 -0.40 -0.04 2.71 3.11 1pmsA2 ASP 453 HB3 0.16 -0.01 -0.22 -0.04 2.70 2.59 1pmsA2 ILE 454 H 0.45 0.07 0.09 -0.55 8.25 8.31 1pmsA2 ILE 454 HA 0.07 0.20 0.89 -0.75 4.18 4.59 1pmsA2 ILE 454 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 1pmsA2 ILE 454 HG12 0.10 -0.07 -0.08 -0.04 1.49 1.41 1pmsA2 ILE 454 HG13 0.50 -0.02 0.11 -0.04 1.21 1.76 1pmsA2 ILE 454 HG23 -0.06 0.05 -0.35 -0.04 0.93 0.53 1pmsA2 ILE 454 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 1pmsA2 GLY 455 H 0.03 0.04 0.24 -0.55 8.43 8.19 1pmsA2 GLY 455 HA2 -0.08 0.04 0.89 -0.51 4.01 4.36 1pmsA2 GLY 455 HA3 -0.14 0.32 0.24 -0.51 4.01 3.92 1pmsA2 GLN 456 H -0.11 0.18 -0.02 -0.55 8.47 7.98 1pmsA2 GLN 456 HA -0.30 0.06 0.32 -0.75 4.36 3.69 1pmsA2 GLN 456 HB2 -0.07 0.04 0.04 -0.04 2.15 2.11 1pmsA2 GLN 456 HB3 -0.07 -0.06 0.08 -0.04 2.02 1.92 1pmsA2 GLN 456 HG2 -0.07 0.00 -0.32 -0.04 2.40 1.97 1pmsA2 GLN 456 HG3 -0.07 0.02 -0.01 -0.04 2.39 2.29 1pmsA2 GLN 456 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1pmsA2 GLN 456 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1pmsA2 CYS 457 H -0.10 0.01 -0.22 -0.55 8.50 7.63 1pmsA2 CYS 457 HA -0.08 0.21 0.73 -0.75 4.58 4.69 1pmsA2 CYS 457 HB2 -0.04 -0.00 0.02 -0.04 2.97 2.90 1pmsA2 CYS 457 HB3 -0.03 -0.11 0.11 -0.04 2.97 2.89 1pmsA2 CYS 458 H -0.06 0.07 -0.01 -0.55 8.50 7.96 1pmsA2 CYS 458 HA 0.08 0.08 0.61 -0.75 4.58 4.60 1pmsA2 CYS 458 HB2 0.03 0.03 -0.01 -0.04 2.97 2.98 1pmsA2 CYS 458 HB3 0.03 0.02 0.04 -0.04 2.97 3.02 1pmsA2 ASN 459 H -0.15 0.11 0.06 -0.55 8.53 8.01 1pmsA2 ASN 459 HA -2.09 -0.02 0.33 -0.75 4.76 2.23 1pmsA2 ASN 459 HB2 -0.23 0.12 0.46 -0.04 2.88 3.19 1pmsA2 ASN 459 HB3 -0.32 -0.04 0.08 -0.04 2.79 2.47 1pmsA2 ASN 459 HD21 -0.13 0.01 -0.15 -0.04 7.03 6.72 1pmsA2 ASN 459 HD22 -2.30 0.01 -0.06 -0.04 7.74 5.35 1pmsA2 GLU 460 H -0.34 -0.08 0.02 -0.55 8.60 7.64 1pmsA2 GLU 460 HA -0.76 0.13 0.90 -0.75 4.29 3.81 1pmsA2 GLU 460 HB2 -1.06 -0.10 0.17 -0.04 2.09 1.06 1pmsA2 GLU 460 HB3 -0.44 0.22 -0.28 -0.04 1.99 1.45 1pmsA2 GLU 460 HG2 -0.23 -0.11 0.00 -0.04 2.34 1.96 1pmsA2 GLU 460 HG3 -0.49 -0.15 -0.14 -0.04 2.34 1.52 1pmsA2 PHE 461 H -1.55 0.24 0.05 -0.55 8.34 6.53 1pmsA2 PHE 461 HA -1.12 0.21 0.87 -0.75 4.62 3.83 1pmsA2 PHE 461 HB2 -0.24 0.06 0.21 -0.04 3.15 3.13 1pmsA2 PHE 461 HB3 -0.55 0.06 0.09 -0.04 3.06 2.62 1pmsA2 PHE 461 HD2 -0.17 0.13 -0.00 -0.04 7.28 7.20 1pmsA2 PHE 461 HE2 -0.08 -0.01 -0.07 -0.04 7.38 7.18 1pmsA2 PHE 461 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.16 1pmsA2 ILE 462 H -0.38 0.17 -0.05 -0.55 8.25 7.43 1pmsA2 ILE 462 HA -0.11 0.16 0.60 -0.75 4.18 4.07 1pmsA2 ILE 462 HB -0.16 -0.09 0.14 -0.04 1.89 1.74 1pmsA2 ILE 462 HG12 -0.18 -0.00 0.06 -0.04 1.49 1.33 1pmsA2 ILE 462 HG13 -0.13 0.05 0.14 -0.04 1.21 1.24 1pmsA2 ILE 462 HG23 -0.23 0.07 -0.17 -0.04 0.93 0.56 1pmsA2 ILE 462 HD13 -0.10 -0.00 0.09 -0.04 0.88 0.83 1pmsA2 MET 463 H -0.32 0.27 -0.13 -0.55 8.47 7.75 1pmsA2 MET 463 HA -0.88 0.16 0.67 -0.75 4.52 3.71 1pmsA2 MET 463 HB2 -0.96 -0.06 0.11 -0.04 2.15 1.21 1pmsA2 MET 463 HB3 -4.39 -0.04 -0.03 -0.04 2.03 -2.48 1pmsA2 MET 463 HG2 -1.24 -0.06 -0.10 -0.04 2.63 1.19 1pmsA2 MET 463 HG3 -0.64 0.26 -0.65 -0.04 2.56 1.50 1pmsA2 MET 463 HE3 0.24 0.07 -0.06 -0.04 2.10 2.30 1pmsA2 GLU 464 H -0.17 0.24 -0.12 -0.55 8.60 8.00 1pmsA2 GLU 464 HA 0.43 0.26 0.96 -0.75 4.29 5.18 1pmsA2 GLU 464 HB2 0.14 -0.05 0.09 -0.04 2.09 2.23 1pmsA2 GLU 464 HB3 0.37 -0.01 -0.56 -0.04 1.99 1.76 1pmsA2 GLU 464 HG2 0.22 0.28 0.07 -0.04 2.34 2.87 1pmsA2 GLU 464 HG3 0.15 -0.12 -0.47 -0.04 2.34 1.86 1pmsA2 GLY 465 H 0.61 0.44 0.04 -0.55 8.43 8.97 1pmsA2 GLY 465 HA2 0.26 0.09 0.41 -0.51 4.01 4.26 1pmsA2 GLY 465 HA3 0.35 -0.06 0.43 -0.51 4.01 4.22 1pmsA2 THR 466 H 0.17 0.18 0.15 -0.55 8.28 8.23 1pmsA2 THR 466 HA -0.24 0.14 0.89 -0.75 4.39 4.43 1pmsA2 THR 466 HB -0.20 -0.01 -0.11 -0.04 4.32 3.96 1pmsA2 THR 466 HG23 -0.43 0.08 -0.15 -0.04 1.22 0.68 1pmsA2 LEU 467 H -0.39 0.63 0.22 -0.55 8.37 8.28 1pmsA2 LEU 467 HA -0.29 0.03 0.64 -0.75 4.35 3.97 1pmsA2 LEU 467 HB2 -1.47 -0.04 -0.28 -0.04 1.64 -0.19 1pmsA2 LEU 467 HB3 -0.57 0.07 -0.14 -0.04 1.64 0.97 1pmsA2 LEU 467 HG -0.55 -0.01 -0.09 -0.04 1.64 0.95 1pmsA2 LEU 467 HD13 0.05 0.01 -0.34 -0.04 0.93 0.61 1pmsA2 LEU 467 HD23 -0.62 0.01 0.01 -0.04 0.89 0.25 1pmsA2 THR 468 H -0.10 0.28 0.06 -0.55 8.28 7.97 1pmsA2 THR 468 HA -0.12 0.18 0.97 -0.75 4.39 4.66 1pmsA2 THR 468 HB -0.07 0.09 0.01 -0.04 4.32 4.30 1pmsA2 THR 468 HG23 -0.02 -0.08 -0.12 -0.04 1.22 0.95 1pmsA2 ARG 469 H -0.04 0.24 0.07 -0.55 8.46 8.18 1pmsA2 ARG 469 HA 0.02 0.18 0.82 -0.75 4.34 4.61 1pmsA2 ARG 469 HB2 -0.04 -0.07 0.07 -0.04 1.90 1.82 1pmsA2 ARG 469 HB3 -0.02 0.08 0.17 -0.04 1.80 1.99 1pmsA2 ARG 469 HG2 -0.02 0.02 0.17 -0.04 1.67 1.80 1pmsA2 ARG 469 HG3 -0.04 0.03 0.09 -0.04 1.67 1.71 1pmsA2 ARG 469 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.02 1pmsA2 ARG 469 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1pmsA2 VAL 470 H -0.00 -0.11 -0.72 -0.55 8.24 6.85 1pmsA2 VAL 470 HA -0.03 -0.05 0.05 -0.75 4.13 3.35 1pmsA2 VAL 470 HB -0.05 -0.04 -0.75 -0.04 2.12 1.25 1pmsA2 VAL 470 HG13 -0.02 0.09 -0.31 -0.04 0.97 0.69 1pmsA2 VAL 470 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.77 1pmsA2 GLY 471 H -0.03 0.03 0.04 -0.55 8.43 7.92 1pmsA2 GLY 471 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1pmsA2 GLY 471 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 1pmsA2 ALA 472 H 0.00 0.09 -0.26 -0.55 8.40 7.69 1pmsA2 ALA 472 HA 0.02 0.07 0.45 -0.75 4.34 4.12 1pmsA2 ALA 472 HB3 0.01 0.09 -0.18 -0.04 1.41 1.30 1pmsA2 LYS 473 H 0.04 0.19 0.12 -0.55 8.42 8.22 1pmsA2 LYS 473 HA 0.03 0.20 0.81 -0.75 4.32 4.61 1pmsA2 LYS 473 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1pmsA2 LYS 473 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 1pmsA2 LYS 473 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 1pmsA2 LYS 473 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 1pmsA2 LYS 473 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1pmsA2 LYS 473 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1pmsA2 LYS 473 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1pmsA2 LYS 473 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1pmsA2 HIS 474 H 0.09 0.05 -0.07 -0.55 8.41 7.94 1pmsA2 HIS 474 HA -0.01 0.17 0.91 -0.75 4.63 4.95 1pmsA2 HIS 474 HB2 0.00 -0.04 -0.09 -0.04 3.26 3.09 1pmsA2 HIS 474 HB3 0.00 -0.01 0.12 -0.04 3.20 3.26 1pmsA2 HIS 474 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.88 1pmsA2 HIS 474 HE1 0.04 -0.03 0.04 -0.04 7.75 7.75 1pmsA2 GLU 475 H -0.18 0.14 0.02 -0.55 8.60 8.03 1pmsA2 GLU 475 HA -0.14 0.07 0.75 -0.75 4.29 4.22 1pmsA2 GLU 475 HB2 -0.16 0.06 -0.47 -0.04 2.09 1.48 1pmsA2 GLU 475 HB3 -0.10 -0.01 -0.12 -0.04 1.99 1.72 1pmsA2 GLU 475 HG2 -0.15 -0.01 -0.09 -0.04 2.34 2.05 1pmsA2 GLU 475 HG3 -0.23 0.11 -0.44 -0.04 2.34 1.73 1pmsA2 ARG 476 H -0.21 0.46 0.23 -0.55 8.46 8.40 1pmsA2 ARG 476 HA -0.18 0.16 0.80 -0.75 4.34 4.37 1pmsA2 ARG 476 HB2 -0.06 0.20 -0.11 -0.04 1.90 1.89 1pmsA2 ARG 476 HB3 -0.08 0.01 -0.01 -0.04 1.80 1.67 1pmsA2 ARG 476 HG2 -0.16 0.11 0.10 -0.04 1.67 1.69 1pmsA2 ARG 476 HG3 -0.08 -0.05 -0.12 -0.04 1.67 1.38 1pmsA2 ARG 476 HD2 -0.11 0.16 -0.40 -0.04 3.22 2.83 1pmsA2 ARG 476 HD3 -0.13 -0.25 -0.06 -0.04 3.22 2.73 1pmsA2 HIS 477 H 0.06 0.22 0.34 -0.55 8.41 8.48 1pmsA2 HIS 477 HA -0.13 0.05 0.61 -0.75 4.63 4.40 1pmsA2 HIS 477 HB2 0.08 0.02 0.28 -0.04 3.26 3.60 1pmsA2 HIS 477 HB3 0.06 0.04 0.10 -0.04 3.20 3.36 1pmsA2 HIS 477 HD2 0.02 0.05 0.10 -0.04 6.97 7.09 1pmsA2 HIS 477 HE1 0.07 -0.01 0.01 -0.04 7.75 7.79 1pmsA2 ILE 478 H -0.31 0.54 0.37 -0.55 8.25 8.30 1pmsA2 ILE 478 HA -0.67 0.15 0.87 -0.75 4.18 3.77 1pmsA2 ILE 478 HB -0.79 -0.11 -0.19 -0.04 1.89 0.75 1pmsA2 ILE 478 HG12 -0.43 0.11 -0.48 -0.04 1.49 0.64 1pmsA2 ILE 478 HG13 -0.77 -0.15 -0.03 -0.04 1.21 0.22 1pmsA2 ILE 478 HG23 -0.48 -0.00 -0.05 -0.04 0.93 0.35 1pmsA2 ILE 478 HD13 -0.35 0.01 -0.06 -0.04 0.88 0.44 1pmsA2 PHE 479 H 0.00 0.51 -0.01 -0.55 8.34 8.29 1pmsA2 PHE 479 HA 0.58 0.34 0.83 -0.75 4.62 5.62 1pmsA2 PHE 479 HB2 0.18 -0.09 0.07 -0.04 3.15 3.27 1pmsA2 PHE 479 HB3 0.39 0.06 -0.05 -0.04 3.06 3.42 1pmsA2 PHE 479 HD2 0.17 0.13 -0.08 -0.04 7.28 7.45 1pmsA2 PHE 479 HE2 0.09 0.03 -0.16 -0.04 7.38 7.31 1pmsA2 PHE 479 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 1pmsA2 LEU 480 H 0.23 0.53 0.25 -0.55 8.37 8.83 1pmsA2 LEU 480 HA 0.37 0.37 1.23 -0.75 4.35 5.57 1pmsA2 LEU 480 HB2 0.47 -0.05 -0.01 -0.04 1.64 2.01 1pmsA2 LEU 480 HB3 -0.08 -0.00 -0.01 -0.04 1.64 1.51 1pmsA2 LEU 480 HG 0.03 0.06 -0.87 -0.04 1.64 0.82 1pmsA2 LEU 480 HD13 0.06 0.00 -0.23 -0.04 0.93 0.71 1pmsA2 LEU 480 HD23 -0.13 -0.05 -0.66 -0.04 0.89 0.02 1pmsA2 PHE 481 H 0.06 0.47 0.15 -0.55 8.34 8.47 1pmsA2 PHE 481 HA -0.27 0.02 0.85 -0.75 4.62 4.47 1pmsA2 PHE 481 HB2 -0.50 -0.17 0.11 -0.04 3.15 2.55 1pmsA2 PHE 481 HB3 -0.02 0.16 -0.15 -0.04 3.06 3.01 1pmsA2 PHE 481 HD2 0.15 0.10 -0.01 -0.04 7.28 7.48 1pmsA2 PHE 481 HE2 0.08 0.05 0.04 -0.04 7.38 7.51 1pmsA2 PHE 481 HZ 0.08 0.06 -0.02 -0.04 7.32 7.41 1pmsA2 ASP 482 H -0.12 0.17 0.06 -0.55 8.40 7.96 1pmsA2 ASP 482 HA -0.10 0.12 0.44 -0.75 4.63 4.33 1pmsA2 ASP 482 HB2 -0.20 0.03 -0.22 -0.04 2.71 2.28 1pmsA2 ASP 482 HB3 -0.11 0.04 0.17 -0.04 2.70 2.76 1pmsA2 GLY 483 H -0.57 0.22 0.39 -0.55 8.43 7.93 1pmsA2 GLY 483 HA2 -0.11 0.61 0.78 -0.51 4.01 4.77 1pmsA2 GLY 483 HA3 -0.12 -0.06 0.18 -0.51 4.01 3.49 1pmsA2 LEU 484 H -0.58 0.39 -0.16 -0.55 8.37 7.47 1pmsA2 LEU 484 HA -0.07 0.23 1.08 -0.75 4.35 4.84 1pmsA2 LEU 484 HB2 -0.51 -0.01 0.03 -0.04 1.64 1.11 1pmsA2 LEU 484 HB3 0.04 -0.06 0.26 -0.04 1.64 1.85 1pmsA2 LEU 484 HG 0.10 0.01 -0.00 -0.04 1.64 1.71 1pmsA2 LEU 484 HD13 0.43 -0.01 -0.03 -0.04 0.93 1.28 1pmsA2 LEU 484 HD23 0.04 0.04 -0.22 -0.04 0.89 0.70 1pmsA2 MET 485 H 0.01 0.25 0.04 -0.55 8.47 8.22 1pmsA2 MET 485 HA 0.18 0.04 0.67 -0.75 4.52 4.66 1pmsA2 MET 485 HB2 0.02 -0.02 -0.07 -0.04 2.15 2.04 1pmsA2 MET 485 HB3 0.05 -0.07 0.05 -0.04 2.03 2.02 1pmsA2 MET 485 HG2 0.21 0.05 -0.12 -0.04 2.63 2.73 1pmsA2 MET 485 HG3 -0.04 -0.01 -0.14 -0.04 2.56 2.33 1pmsA2 MET 485 HE3 -0.40 0.01 -0.20 -0.04 2.10 1.47 1pmsA2 ILE 486 H 0.30 0.42 0.17 -0.55 8.25 8.59 1pmsA2 ILE 486 HA 0.13 0.12 0.90 -0.75 4.18 4.57 1pmsA2 ILE 486 HB 0.49 -0.01 0.11 -0.04 1.89 2.44 1pmsA2 ILE 486 HG12 0.20 -0.12 -0.09 -0.04 1.49 1.44 1pmsA2 ILE 486 HG13 0.36 0.16 0.23 -0.04 1.21 1.91 1pmsA2 ILE 486 HG23 0.15 -0.01 0.07 -0.04 0.93 1.10 1pmsA2 ILE 486 HD13 0.20 -0.05 -0.00 -0.04 0.88 0.98 1pmsA2 CYS 487 H 0.13 0.50 0.34 -0.55 8.50 8.92 1pmsA2 CYS 487 HA -0.18 0.17 0.79 -0.75 4.58 4.61 1pmsA2 CYS 487 HB2 -0.04 0.02 -0.32 -0.04 2.97 2.59 1pmsA2 CYS 487 HB3 0.03 -0.10 -0.05 -0.04 2.97 2.81 1pmsA2 CYS 488 H -0.05 0.68 0.16 -0.55 8.50 8.74 1pmsA2 CYS 488 HA 0.11 0.09 0.78 -0.75 4.58 4.81 1pmsA2 CYS 488 HB2 0.44 0.04 -0.26 -0.04 2.97 3.15 1pmsA2 CYS 488 HB3 0.34 -0.02 0.07 -0.04 2.97 3.31 1pmsA2 LYS 489 H 0.07 0.39 0.06 -0.55 8.42 8.39 1pmsA2 LYS 489 HA 0.03 0.13 0.74 -0.75 4.32 4.47 1pmsA2 LYS 489 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 1pmsA2 LYS 489 HB3 0.06 -0.05 0.25 -0.04 1.79 2.00 1pmsA2 LYS 489 HG2 0.02 0.08 0.03 -0.04 1.46 1.55 1pmsA2 LYS 489 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1pmsA2 LYS 489 HD2 0.04 0.02 -0.01 -0.04 1.69 1.69 1pmsA2 LYS 489 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1pmsA2 LYS 489 HE2 0.07 -0.04 0.04 -0.04 2.99 3.02 1pmsA2 LYS 489 HE3 0.12 0.05 -0.01 -0.04 2.99 3.11 1pmsA2 SER 490 H 0.13 0.27 -0.44 -0.55 8.46 7.87 1pmsA2 SER 490 HA 0.11 -0.15 0.55 -0.75 4.49 4.25 1pmsA2 SER 490 HB2 0.09 -0.02 0.10 -0.04 3.95 4.08 1pmsA2 SER 490 HB3 0.07 0.18 0.01 -0.04 3.93 4.15 1pmsA2 ASN 491 H 0.09 0.15 0.22 -0.55 8.53 8.45 1pmsA2 ASN 491 HA 0.14 0.08 0.69 -0.75 4.76 4.92 1pmsA2 ASN 491 HB2 0.07 0.06 0.09 -0.04 2.88 3.05 1pmsA2 ASN 491 HB3 0.10 0.03 0.05 -0.04 2.79 2.93 1pmsA2 ASN 491 HD21 0.09 -0.03 -0.00 -0.04 7.03 7.05 1pmsA2 ASN 491 HD22 0.08 0.00 0.03 -0.04 7.74 7.81 1pmsA2 HIS 492 H 0.22 0.05 0.13 -0.55 8.41 8.26 1pmsA2 HIS 492 HA 0.08 -0.05 0.33 -0.75 4.63 4.24 1pmsA2 HIS 492 HB2 0.07 -0.07 0.17 -0.04 3.26 3.39 1pmsA2 HIS 492 HB3 0.05 0.06 -0.00 -0.04 3.20 3.26 1pmsA2 HIS 492 HD2 0.08 -0.03 0.03 -0.04 6.97 7.00 1pmsA2 HIS 492 HE1 0.05 0.04 -0.04 -0.04 7.75 7.76 1pmsA2 GLY 493 H -0.01 -0.02 0.12 -0.55 8.43 7.98 1pmsA2 GLY 493 HA2 0.08 0.25 0.90 -0.51 4.01 4.73 1pmsA2 GLY 493 HA3 0.05 -0.09 0.50 -0.51 4.01 3.96 1pmsA2 GLN 494 H 0.04 0.02 0.11 -0.55 8.47 8.09 1pmsA2 GLN 494 HA 0.05 0.03 0.31 -0.75 4.36 4.00 1pmsA2 GLN 494 HB2 0.05 0.09 0.02 -0.04 2.15 2.26 1pmsA2 GLN 494 HB3 0.03 -0.06 0.11 -0.04 2.02 2.06 1pmsA2 GLN 494 HG2 0.01 -0.04 0.12 -0.04 2.40 2.46 1pmsA2 GLN 494 HG3 0.05 -0.04 0.09 -0.04 2.39 2.45 1pmsA2 GLN 494 HE21 0.08 0.06 0.02 -0.04 6.97 7.08 1pmsA2 GLN 494 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1pmsA2 PRO 495 HA 0.09 0.10 0.41 -0.51 4.44 4.54 1pmsA2 PRO 495 HB2 0.03 -0.20 0.25 -0.04 2.28 2.32 1pmsA2 PRO 495 HB3 0.04 0.08 0.16 -0.04 2.02 2.27 1pmsA2 PRO 495 HG2 0.03 0.28 0.18 -0.04 2.03 2.48 1pmsA2 PRO 495 HG3 0.03 -0.06 0.16 -0.04 2.03 2.12 1pmsA2 PRO 495 HD2 0.04 -0.01 0.08 -0.04 3.68 3.75 1pmsA2 PRO 495 HD3 0.06 0.34 0.09 -0.04 3.65 4.09 1pmsA2 ARG 496 H 0.02 0.12 0.15 -0.55 8.46 8.20 1pmsA2 ARG 496 HA 0.03 0.08 0.38 -0.75 4.34 4.07 1pmsA2 ARG 496 HB2 0.01 -0.00 0.05 -0.04 1.90 1.92 1pmsA2 ARG 496 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 1pmsA2 ARG 496 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 1pmsA2 ARG 496 HG3 0.00 -0.01 0.09 -0.04 1.67 1.70 1pmsA2 ARG 496 HD2 -0.01 0.00 0.08 -0.04 3.22 3.25 1pmsA2 ARG 496 HD3 0.00 0.00 0.08 -0.04 3.22 3.26 1pmsA2 LEU 497 H 0.03 0.02 -0.65 -0.55 8.37 7.22 1pmsA2 LEU 497 HA 0.02 0.14 0.56 -0.75 4.35 4.31 1pmsA2 LEU 497 HB2 0.01 0.08 0.02 -0.04 1.64 1.71 1pmsA2 LEU 497 HB3 0.01 0.08 -0.13 -0.04 1.64 1.56 1pmsA2 LEU 497 HG 0.02 -0.08 0.03 -0.04 1.64 1.56 1pmsA2 LEU 497 HD13 0.01 0.02 -0.09 -0.04 0.93 0.82 1pmsA2 LEU 497 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 1pmsA2 PRO 498 HA 0.02 0.12 0.50 -0.51 4.44 4.57 1pmsA2 PRO 498 HB2 0.01 0.02 -0.00 -0.04 2.28 2.28 1pmsA2 PRO 498 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1pmsA2 PRO 498 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1pmsA2 PRO 498 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1pmsA2 PRO 498 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1pmsA2 PRO 498 HD3 0.02 0.20 0.14 -0.04 3.65 3.97 1pmsA2 GLY 499 H 0.02 0.19 0.04 -0.55 8.43 8.13 1pmsA2 GLY 499 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1pmsA2 GLY 499 HA3 0.01 0.19 0.71 -0.51 4.01 4.40 1pmsA2 ALA 500 H 0.02 0.18 -0.59 -0.55 8.40 7.46 1pmsA2 ALA 500 HA 0.01 0.06 0.43 -0.75 4.34 4.08 1pmsA2 ALA 500 HB3 0.01 0.04 0.11 -0.04 1.41 1.54 1pmsA2 SER 501 H 0.02 0.14 0.11 -0.55 8.46 8.19 1pmsA2 SER 501 HA 0.01 0.17 0.87 -0.75 4.49 4.80 1pmsA2 SER 501 HB2 0.02 -0.05 -0.00 -0.04 3.95 3.87 1pmsA2 SER 501 HB3 0.03 0.17 0.01 -0.04 3.93 4.10 1pmsA2 SER 502 H 0.02 0.07 0.06 -0.55 8.46 8.06 1pmsA2 SER 502 HA 0.03 0.12 0.49 -0.75 4.49 4.38 1pmsA2 SER 502 HB2 0.03 -0.15 0.12 -0.04 3.95 3.92 1pmsA2 SER 502 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 1pmsA2 ALA 503 H 0.06 0.06 0.12 -0.55 8.40 8.10 1pmsA2 ALA 503 HA 0.05 0.05 0.56 -0.75 4.34 4.25 1pmsA2 ALA 503 HB3 0.09 -0.01 0.07 -0.04 1.41 1.52 1pmsA2 GLU 504 H 0.09 -0.06 -0.02 -0.55 8.60 8.06 1pmsA2 GLU 504 HA -0.16 -0.06 0.38 -0.75 4.29 3.69 1pmsA2 GLU 504 HB2 0.01 0.02 -0.62 -0.04 2.09 1.46 1pmsA2 GLU 504 HB3 -0.00 0.07 0.11 -0.04 1.99 2.13 1pmsA2 GLU 504 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.20 1pmsA2 GLU 504 HG3 -0.08 -0.08 -0.00 -0.04 2.34 2.14 1pmsA2 TYR 505 H -0.80 0.10 0.14 -0.55 8.29 7.17 1pmsA2 TYR 505 HA 0.02 0.15 0.94 -0.75 4.56 4.92 1pmsA2 TYR 505 HB2 0.01 0.08 -0.01 -0.04 3.06 3.10 1pmsA2 TYR 505 HB3 -0.00 0.02 -0.08 -0.04 2.98 2.87 1pmsA2 TYR 505 HD2 -0.00 0.07 -0.14 -0.04 7.15 7.04 1pmsA2 TYR 505 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.79 1pmsA2 ARG 506 H 0.14 0.06 -0.02 -0.55 8.46 8.09 1pmsA2 ARG 506 HA 0.01 0.17 0.74 -0.75 4.34 4.50 1pmsA2 ARG 506 HB2 0.07 0.04 0.05 -0.04 1.90 2.02 1pmsA2 ARG 506 HB3 0.04 -0.10 0.20 -0.04 1.80 1.90 1pmsA2 ARG 506 HG2 0.07 -0.18 0.09 -0.04 1.67 1.60 1pmsA2 ARG 506 HG3 0.06 0.13 0.12 -0.04 1.67 1.93 1pmsA2 ARG 506 HD2 -0.01 0.04 -0.38 -0.04 3.22 2.82 1pmsA2 ARG 506 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 1pmsA2 LEU 507 H 0.05 0.11 0.14 -0.55 8.37 8.12 1pmsA2 LEU 507 HA 0.08 0.15 0.64 -0.75 4.35 4.47 1pmsA2 LEU 507 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1pmsA2 LEU 507 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 1pmsA2 LEU 507 HG 0.04 -0.09 0.15 -0.04 1.64 1.70 1pmsA2 LEU 507 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1pmsA2 LEU 507 HD23 0.03 0.04 -0.34 -0.04 0.89 0.59 1pmsA2 LYS 508 H 0.05 0.18 0.19 -0.55 8.42 8.29 1pmsA2 LYS 508 HA 0.07 0.08 0.98 -0.75 4.32 4.70 1pmsA2 LYS 508 HB2 0.09 0.28 0.20 -0.04 1.87 2.40 1pmsA2 LYS 508 HB3 0.08 -0.06 0.01 -0.04 1.79 1.77 1pmsA2 LYS 508 HG2 0.03 -0.06 0.16 -0.04 1.46 1.55 1pmsA2 LYS 508 HG3 0.02 0.01 -0.08 -0.04 1.46 1.37 1pmsA2 LYS 508 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 1pmsA2 LYS 508 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1pmsA2 LYS 508 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.84 1pmsA2 LYS 508 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 1pmsA2 GLU 509 H 0.06 0.26 0.16 -0.55 8.60 8.53 1pmsA2 GLU 509 HA -0.02 0.20 0.93 -0.75 4.29 4.65 1pmsA2 GLU 509 HB2 0.10 -0.00 0.00 -0.04 2.09 2.15 1pmsA2 GLU 509 HB3 0.06 0.03 -0.08 -0.04 1.99 1.96 1pmsA2 GLU 509 HG2 0.07 0.01 -0.11 -0.04 2.34 2.27 1pmsA2 GLU 509 HG3 0.09 -0.02 -0.01 -0.04 2.34 2.35 1pmsA2 LYS 510 H -0.21 0.22 0.17 -0.55 8.42 8.04 1pmsA2 LYS 510 HA 0.02 0.24 0.83 -0.75 4.32 4.66 1pmsA2 LYS 510 HB2 -0.11 0.02 -0.05 -0.04 1.87 1.69 1pmsA2 LYS 510 HB3 -0.03 0.05 -0.16 -0.04 1.79 1.61 1pmsA2 LYS 510 HG2 -0.10 0.01 -0.06 -0.04 1.46 1.27 1pmsA2 LYS 510 HG3 -0.19 -0.07 0.08 -0.04 1.46 1.24 1pmsA2 LYS 510 HD2 -0.47 -0.04 -0.05 -0.04 1.69 1.09 1pmsA2 LYS 510 HD3 -0.47 0.06 -0.42 -0.04 1.68 0.81 1pmsA2 LYS 510 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.79 1pmsA2 LYS 510 HE3 -0.09 -0.03 -0.09 -0.04 2.99 2.74 1pmsA2 PHE 511 H 0.03 0.61 0.23 -0.55 8.34 8.66 1pmsA2 PHE 511 HA -0.47 0.19 0.87 -0.75 4.62 4.47 1pmsA2 PHE 511 HB2 -0.10 0.05 -0.05 -0.04 3.15 3.01 1pmsA2 PHE 511 HB3 -0.07 -0.05 -0.05 -0.04 3.06 2.85 1pmsA2 PHE 511 HD2 -0.03 -0.04 -0.20 -0.04 7.28 6.98 1pmsA2 PHE 511 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1pmsA2 PHE 511 HZ 0.00 0.02 -0.05 -0.04 7.32 7.24 1pmsA2 PHE 512 H 0.10 0.16 0.09 -0.55 8.34 8.14 1pmsA2 PHE 512 HA 0.03 0.27 0.94 -0.75 4.62 5.12 1pmsA2 PHE 512 HB2 0.06 -0.06 0.26 -0.04 3.15 3.37 1pmsA2 PHE 512 HB3 0.02 0.06 0.12 -0.04 3.06 3.22 1pmsA2 PHE 512 HD2 0.04 0.01 0.03 -0.04 7.28 7.31 1pmsA2 PHE 512 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1pmsA2 PHE 512 HZ -0.04 0.01 -0.05 -0.04 7.32 7.21 1pmsA2 MET 513 H 0.04 0.27 -0.09 -0.55 8.47 8.15 1pmsA2 MET 513 HA 0.07 0.08 0.57 -0.75 4.52 4.48 1pmsA2 MET 513 HB2 0.01 -0.11 -0.11 -0.04 2.15 1.89 1pmsA2 MET 513 HB3 -0.02 0.10 0.07 -0.04 2.03 2.15 1pmsA2 MET 513 HG2 -0.04 0.02 -0.12 -0.04 2.63 2.45 1pmsA2 MET 513 HG3 0.02 0.04 -0.10 -0.04 2.56 2.48 1pmsA2 MET 513 HE3 -0.13 0.01 -0.17 -0.04 2.10 1.76 1pmsA2 ARG 514 H 0.09 0.18 -0.21 -0.55 8.46 7.97 1pmsA2 ARG 514 HA 0.01 0.29 0.96 -0.75 4.34 4.85 1pmsA2 ARG 514 HB2 0.03 0.02 -0.04 -0.04 1.90 1.87 1pmsA2 ARG 514 HB3 0.00 0.00 0.06 -0.04 1.80 1.83 1pmsA2 ARG 514 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.54 1pmsA2 ARG 514 HG3 0.01 -0.03 -0.48 -0.04 1.67 1.13 1pmsA2 ARG 514 HD2 0.22 0.03 0.00 -0.04 3.22 3.44 1pmsA2 ARG 514 HD3 0.16 -0.04 -0.10 -0.04 3.22 3.20 1pmsA2 LYS 515 H 0.06 -0.01 0.12 -0.55 8.42 8.04 1pmsA2 LYS 515 HA 0.03 0.34 0.88 -0.75 4.32 4.81 1pmsA2 LYS 515 HB2 0.03 0.01 0.25 -0.04 1.87 2.11 1pmsA2 LYS 515 HB3 0.02 0.06 0.07 -0.04 1.79 1.89 1pmsA2 LYS 515 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 1pmsA2 LYS 515 HG3 0.06 -0.10 0.13 -0.04 1.46 1.51 1pmsA2 LYS 515 HD2 0.06 0.07 -0.16 -0.04 1.69 1.62 1pmsA2 LYS 515 HD3 0.06 -0.07 0.06 -0.04 1.68 1.69 1pmsA2 LYS 515 HE2 0.14 0.11 0.16 -0.04 2.99 3.36 1pmsA2 LYS 515 HE3 0.12 -0.07 0.02 -0.04 2.99 3.02 1pmsA2 VAL 516 H 0.05 0.12 -0.51 -0.55 8.24 7.34 1pmsA2 VAL 516 HA 0.05 0.31 0.99 -0.75 4.13 4.72 1pmsA2 VAL 516 HB 0.06 0.10 -0.00 -0.04 2.12 2.23 1pmsA2 VAL 516 HG13 0.07 -0.09 -0.20 -0.04 0.97 0.71 1pmsA2 VAL 516 HG23 0.05 -0.02 -0.29 -0.04 0.95 0.65 1pmsA2 GLN 517 H 0.05 0.25 0.22 -0.55 8.47 8.44 1pmsA2 GLN 517 HA 0.06 0.18 0.86 -0.75 4.36 4.70 1pmsA2 GLN 517 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 1pmsA2 GLN 517 HB3 0.05 0.07 -0.04 -0.04 2.02 2.06 1pmsA2 GLN 517 HG2 0.03 0.01 -0.08 -0.04 2.40 2.32 1pmsA2 GLN 517 HG3 0.04 0.14 -0.15 -0.04 2.39 2.38 1pmsA2 GLN 517 HE21 0.03 0.17 -0.48 -0.04 6.97 6.65 1pmsA2 GLN 517 HE22 0.03 0.09 -0.40 -0.04 7.69 7.36 1pmsA2 ILE 518 H 0.08 0.17 0.10 -0.55 8.25 8.05 1pmsA2 ILE 518 HA 0.13 0.07 0.52 -0.75 4.18 4.14 1pmsA2 ILE 518 HB 0.17 0.01 -0.02 -0.04 1.89 2.01 1pmsA2 ILE 518 HG12 0.20 -0.03 -0.47 -0.04 1.49 1.16 1pmsA2 ILE 518 HG13 0.22 -0.09 -0.23 -0.04 1.21 1.07 1pmsA2 ILE 518 HG23 0.08 0.01 0.11 -0.04 0.93 1.09 1pmsA2 ILE 518 HD13 -0.01 0.04 -0.04 -0.04 0.88 0.84 1pmsA2 ASN 519 H 0.09 0.21 -0.17 -0.55 8.53 8.12 1pmsA2 ASN 519 HA 0.06 0.17 0.90 -0.75 4.76 5.14 1pmsA2 ASN 519 HB2 0.02 0.17 0.24 -0.04 2.88 3.27 1pmsA2 ASN 519 HB3 0.00 0.01 0.07 -0.04 2.79 2.84 1pmsA2 ASN 519 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.99 1pmsA2 ASN 519 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 1pmsA2 ASP 520 H 0.10 0.17 -0.01 -0.55 8.40 8.11 1pmsA2 ASP 520 HA -0.18 0.01 0.45 -0.75 4.63 4.15 1pmsA2 ASP 520 HB2 0.25 -0.02 0.08 -0.04 2.71 2.99 1pmsA2 ASP 520 HB3 0.05 0.00 0.04 -0.04 2.70 2.75 1pmsA2 LYS 521 H -0.43 0.17 0.22 -0.55 8.42 7.83 1pmsA2 LYS 521 HA -0.11 0.26 0.88 -0.75 4.32 4.59 1pmsA2 LYS 521 HB2 -0.25 0.01 0.05 -0.04 1.87 1.64 1pmsA2 LYS 521 HB3 -0.18 -0.12 -0.02 -0.04 1.79 1.42 1pmsA2 LYS 521 HG2 -0.09 0.01 0.10 -0.04 1.46 1.44 1pmsA2 LYS 521 HG3 -0.11 0.08 -0.03 -0.04 1.46 1.36 1pmsA2 LYS 521 HD2 -0.13 -0.07 -0.03 -0.04 1.69 1.41 1pmsA2 LYS 521 HD3 -0.10 -0.01 -0.03 -0.04 1.68 1.50 1pmsA2 LYS 521 HE2 -0.07 0.05 -0.01 -0.04 2.99 2.91 1pmsA2 LYS 521 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.84 1pmsA2 ASP 522 H -0.07 0.16 0.07 -0.55 8.40 8.01 1pmsA2 ASP 522 HA -0.02 0.20 0.67 -0.75 4.63 4.73 1pmsA2 ASP 522 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.76 1pmsA2 ASP 522 HB3 -0.01 0.03 0.19 -0.04 2.70 2.87 1pmsA2 ASP 523 H -0.08 0.15 -0.71 -0.55 8.40 7.21 1pmsA2 ASP 523 HA -0.04 0.11 0.46 -0.75 4.63 4.41 1pmsA2 ASP 523 HB2 -0.07 0.04 -0.01 -0.04 2.71 2.62 1pmsA2 ASP 523 HB3 0.02 -0.09 0.11 -0.04 2.70 2.69 1pmsA2 THR 524 H 0.08 0.06 0.12 -0.55 8.28 7.98 1pmsA2 THR 524 HA 0.04 0.26 0.86 -0.75 4.39 4.80 1pmsA2 THR 524 HB 0.09 -0.16 0.05 -0.04 4.32 4.25 1pmsA2 THR 524 HG23 0.05 0.06 -0.00 -0.04 1.22 1.28 1pmsA2 SER 525 H -0.04 0.21 0.13 -0.55 8.46 8.21 1pmsA2 SER 525 HA -0.35 0.13 0.28 -0.75 4.49 3.80 1pmsA2 SER 525 HB2 -0.09 -0.05 0.08 -0.04 3.95 3.86 1pmsA2 SER 525 HB3 -0.14 0.03 0.06 -0.04 3.93 3.84 1pmsA2 GLU 526 H 0.01 -0.16 -0.71 -0.55 8.60 7.19 1pmsA2 GLU 526 HA -0.04 0.11 0.50 -0.75 4.29 4.10 1pmsA2 GLU 526 HB2 0.01 -0.11 0.03 -0.04 2.09 1.98 1pmsA2 GLU 526 HB3 -0.07 0.02 -0.03 -0.04 1.99 1.87 1pmsA2 GLU 526 HG2 -0.03 0.06 -0.03 -0.04 2.34 2.30 1pmsA2 GLU 526 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.18 1pmsA2 TYR 527 H 0.15 -0.04 -0.12 -0.55 8.29 7.73 1pmsA2 TYR 527 HA -0.00 0.10 0.43 -0.75 4.56 4.33 1pmsA2 TYR 527 HB2 -0.00 -0.09 0.18 -0.04 3.06 3.11 1pmsA2 TYR 527 HB3 -0.01 -0.14 0.11 -0.04 2.98 2.90 1pmsA2 TYR 527 HD2 -0.01 -0.11 0.08 -0.04 7.15 7.07 1pmsA2 TYR 527 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 1pmsA2 LYS 528 H 0.37 0.04 0.10 -0.55 8.42 8.37 1pmsA2 LYS 528 HA 0.07 0.12 0.29 -0.75 4.32 4.04 1pmsA2 LYS 528 HB2 0.08 -0.09 0.15 -0.04 1.87 1.97 1pmsA2 LYS 528 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.63 1pmsA2 LYS 528 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 1pmsA2 LYS 528 HG3 0.05 0.10 0.03 -0.04 1.46 1.60 1pmsA2 LYS 528 HD2 0.11 -0.06 0.06 -0.04 1.69 1.76 1pmsA2 LYS 528 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 1pmsA2 LYS 528 HE2 0.07 0.07 -0.00 -0.04 2.99 3.09 1pmsA2 LYS 528 HE3 0.24 -0.04 0.04 -0.04 2.99 3.19 1pmsA2 HIS 529 H 0.05 -0.09 -0.18 -0.55 8.41 7.65 1pmsA2 HIS 529 HA -0.16 -0.12 0.22 -0.75 4.63 3.82 1pmsA2 HIS 529 HB2 -0.02 0.12 -0.41 -0.04 3.26 2.91 1pmsA2 HIS 529 HB3 -0.03 0.34 0.12 -0.04 3.20 3.59 1pmsA2 HIS 529 HD2 -0.10 -0.05 -0.34 -0.04 6.97 6.44 1pmsA2 HIS 529 HE1 0.15 -0.05 -0.01 -0.04 7.75 7.81 1pmsA2 ALA 530 H -0.28 -0.08 -0.06 -0.55 8.40 7.44 1pmsA2 ALA 530 HA -0.14 0.17 0.80 -0.75 4.34 4.42 1pmsA2 ALA 530 HB3 -0.18 -0.02 0.16 -0.04 1.41 1.33 1pmsA2 PHE 531 H -0.31 0.51 0.27 -0.55 8.34 8.26 1pmsA2 PHE 531 HA -0.23 0.12 0.69 -0.75 4.62 4.45 1pmsA2 PHE 531 HB2 -0.67 -0.03 0.03 -0.04 3.15 2.44 1pmsA2 PHE 531 HB3 -0.17 -0.05 -0.11 -0.04 3.06 2.69 1pmsA2 PHE 531 HD2 -0.22 -0.11 -0.17 -0.04 7.28 6.75 1pmsA2 PHE 531 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.18 1pmsA2 PHE 531 HZ 0.11 -0.02 -0.14 -0.04 7.32 7.24 1pmsA2 GLU 532 H -0.05 0.44 0.04 -0.55 8.60 8.49 1pmsA2 GLU 532 HA -0.01 0.11 0.97 -0.75 4.29 4.60 1pmsA2 GLU 532 HB2 -0.02 0.05 0.18 -0.04 2.09 2.26 1pmsA2 GLU 532 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 1pmsA2 GLU 532 HG2 -0.11 -0.13 -0.33 -0.04 2.34 1.73 1pmsA2 GLU 532 HG3 -0.10 0.10 -0.00 -0.04 2.34 2.30 1pmsA2 ILE 533 H 0.16 0.43 0.09 -0.55 8.25 8.38 1pmsA2 ILE 533 HA 0.10 0.35 0.80 -0.75 4.18 4.67 1pmsA2 ILE 533 HB 0.23 0.34 0.13 -0.04 1.89 2.56 1pmsA2 ILE 533 HG12 0.31 0.02 -0.14 -0.04 1.49 1.63 1pmsA2 ILE 533 HG13 0.17 -0.03 -0.38 -0.04 1.21 0.93 1pmsA2 ILE 533 HG23 0.08 -0.04 -0.24 -0.04 0.93 0.69 1pmsA2 ILE 533 HD13 0.31 -0.01 -0.28 -0.04 0.88 0.86 1pmsA2 ILE 534 H 0.06 0.33 0.28 -0.55 8.25 8.37 1pmsA2 ILE 534 HA 0.03 -0.03 1.06 -0.75 4.18 4.48 1pmsA2 ILE 534 HB 0.03 0.00 0.07 -0.04 1.89 1.95 1pmsA2 ILE 534 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1pmsA2 ILE 534 HG13 0.03 0.03 -0.49 -0.04 1.21 0.73 1pmsA2 ILE 534 HG23 0.02 0.06 0.03 -0.04 0.93 1.01 1pmsA2 ILE 534 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1pmsA2 LEU 535 H 0.03 0.46 0.13 -0.55 8.37 8.44 1pmsA2 LEU 535 HA 0.06 0.19 0.67 -0.75 4.35 4.51 1pmsA2 LEU 535 HB2 0.05 -0.17 0.11 -0.04 1.64 1.59 1pmsA2 LEU 535 HB3 0.08 -0.04 0.11 -0.04 1.64 1.75 1pmsA2 LEU 535 HG 0.03 -0.04 -0.25 -0.04 1.64 1.34 1pmsA2 LEU 535 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.78 1pmsA2 LEU 535 HD23 0.17 0.02 -0.03 -0.04 0.89 1.01 1pmsA2 LYS 536 H 0.05 0.18 0.16 -0.55 8.42 8.26 1pmsA2 LYS 536 HA 0.03 0.24 0.76 -0.75 4.32 4.59 1pmsA2 LYS 536 HB2 0.03 0.00 0.20 -0.04 1.87 2.06 1pmsA2 LYS 536 HB3 0.02 -0.00 0.22 -0.04 1.79 1.99 1pmsA2 LYS 536 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1pmsA2 LYS 536 HG3 0.03 0.13 0.02 -0.04 1.46 1.60 1pmsA2 LYS 536 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1pmsA2 LYS 536 HD3 0.02 -0.03 0.08 -0.04 1.68 1.71 1pmsA2 LYS 536 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1pmsA2 LYS 536 HE3 0.01 -0.01 0.04 -0.04 2.99 3.00 1pmsA2 ASP 537 H 0.05 -0.17 -0.46 -0.55 8.40 7.26 1pmsA2 ASP 537 HA 0.03 0.27 0.89 -0.75 4.63 5.06 1pmsA2 ASP 537 HB2 0.06 -0.12 0.06 -0.04 2.71 2.68 1pmsA2 ASP 537 HB3 0.05 0.03 -0.06 -0.04 2.70 2.69 1pmsA2 GLY 538 H 0.04 -0.24 0.07 -0.55 8.43 7.77 1pmsA2 GLY 538 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 1pmsA2 GLY 538 HA3 0.03 0.12 0.51 -0.51 4.01 4.16 1pmsA2 ASN 539 H 0.04 -0.10 0.20 -0.55 8.53 8.12 1pmsA2 ASN 539 HA 0.02 0.29 0.84 -0.75 4.76 5.16 1pmsA2 ASN 539 HB2 0.06 -0.12 -0.02 -0.04 2.88 2.76 1pmsA2 ASN 539 HB3 0.00 -0.03 0.11 -0.04 2.79 2.83 1pmsA2 ASN 539 HD21 0.02 -0.01 0.03 -0.04 7.03 7.04 1pmsA2 ASN 539 HD22 0.06 0.03 0.01 -0.04 7.74 7.80 1pmsA2 SER 540 H -0.02 0.27 0.15 -0.55 8.46 8.31 1pmsA2 SER 540 HA 0.01 -0.04 0.95 -0.75 4.49 4.66 1pmsA2 SER 540 HB2 0.00 0.13 0.00 -0.04 3.95 4.04 1pmsA2 SER 540 HB3 0.00 0.06 -0.13 -0.04 3.93 3.82 1pmsA2 VAL 541 H 0.01 0.23 -0.22 -0.55 8.24 7.71 1pmsA2 VAL 541 HA -0.09 0.17 0.72 -0.75 4.13 4.17 1pmsA2 VAL 541 HB 0.02 -0.05 -0.08 -0.04 2.12 1.97 1pmsA2 VAL 541 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.66 1pmsA2 VAL 541 HG23 -0.18 0.00 -0.24 -0.04 0.95 0.50 1pmsA2 ILE 542 H 0.02 0.32 -0.03 -0.55 8.25 8.01 1pmsA2 ILE 542 HA 0.12 0.13 1.08 -0.75 4.18 4.75 1pmsA2 ILE 542 HB -0.00 0.06 -0.01 -0.04 1.89 1.90 1pmsA2 ILE 542 HG12 -0.00 0.06 -0.12 -0.04 1.49 1.39 1pmsA2 ILE 542 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.07 1pmsA2 ILE 542 HG23 -0.07 0.00 -0.11 -0.04 0.93 0.70 1pmsA2 ILE 542 HD13 0.04 -0.05 -0.40 -0.04 0.88 0.43 1pmsA2 PHE 543 H -0.24 0.37 0.29 -0.55 8.34 8.21 1pmsA2 PHE 543 HA -0.08 0.08 0.91 -0.75 4.62 4.78 1pmsA2 PHE 543 HB2 -0.18 -0.06 0.13 -0.04 3.15 3.00 1pmsA2 PHE 543 HB3 -0.13 -0.00 -0.13 -0.04 3.06 2.76 1pmsA2 PHE 543 HD2 -0.11 -0.05 -0.18 -0.04 7.28 6.90 1pmsA2 PHE 543 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.31 1pmsA2 PHE 543 HZ 0.03 0.00 -0.21 -0.04 7.32 7.10 1pmsA2 SER 544 H 0.03 0.34 0.15 -0.55 8.46 8.43 1pmsA2 SER 544 HA -0.08 0.10 0.75 -0.75 4.49 4.51 1pmsA2 SER 544 HB2 -0.06 -0.11 -0.31 -0.04 3.95 3.43 1pmsA2 SER 544 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 1pmsA2 ALA 545 H 0.05 0.18 0.14 -0.55 8.40 8.22 1pmsA2 ALA 545 HA -0.07 0.07 0.62 -0.75 4.34 4.20 1pmsA2 ALA 545 HB3 0.08 0.06 -0.21 -0.04 1.41 1.30 1pmsA2 LYS 546 H -0.03 0.17 0.06 -0.55 8.42 8.07 1pmsA2 LYS 546 HA 0.01 0.19 0.51 -0.75 4.32 4.28 1pmsA2 LYS 546 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1pmsA2 LYS 546 HB3 0.00 0.03 0.24 -0.04 1.79 2.02 1pmsA2 LYS 546 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1pmsA2 LYS 546 HG3 -0.01 0.00 0.00 -0.04 1.46 1.41 1pmsA2 LYS 546 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 1pmsA2 LYS 546 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1pmsA2 LYS 546 HE2 0.01 -0.01 0.05 -0.04 2.99 2.99 1pmsA2 LYS 546 HE3 0.01 -0.00 0.07 -0.04 2.99 3.03 1pmsA2 SER 547 H 0.06 0.51 -0.68 -0.55 8.46 7.79 1pmsA2 SER 547 HA 0.04 0.19 0.44 -0.75 4.49 4.40 1pmsA2 SER 547 HB2 0.06 -0.07 -0.28 -0.04 3.95 3.62 1pmsA2 SER 547 HB3 0.06 -0.33 0.13 -0.04 3.93 3.75 1pmsA2 ALA 548 H 0.04 0.17 0.21 -0.55 8.40 8.27 1pmsA2 ALA 548 HA 0.09 0.30 0.79 -0.75 4.34 4.77 1pmsA2 ALA 548 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1pmsA2 GLU 549 H 0.06 0.04 0.10 -0.55 8.60 8.25 1pmsA2 GLU 549 HA 0.07 0.21 0.62 -0.75 4.29 4.43 1pmsA2 GLU 549 HB2 0.04 0.10 0.06 -0.04 2.09 2.25 1pmsA2 GLU 549 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 1pmsA2 GLU 549 HG2 0.07 -0.23 0.09 -0.04 2.34 2.23 1pmsA2 GLU 549 HG3 0.08 0.06 -0.30 -0.04 2.34 2.14 1pmsA2 GLU 550 H 0.11 0.04 -0.14 -0.55 8.60 8.06 1pmsA2 GLU 550 HA 0.25 0.13 0.41 -0.75 4.29 4.33 1pmsA2 GLU 550 HB2 0.11 -0.05 -0.07 -0.04 2.09 2.04 1pmsA2 GLU 550 HB3 0.18 0.11 0.09 -0.04 1.99 2.33 1pmsA2 GLU 550 HG2 0.17 0.08 0.03 -0.04 2.34 2.58 1pmsA2 GLU 550 HG3 0.11 -0.11 0.02 -0.04 2.34 2.32 1pmsA2 LYS 551 H 0.16 0.13 -0.67 -0.55 8.42 7.49 1pmsA2 LYS 551 HA 0.19 -0.08 0.53 -0.75 4.32 4.21 1pmsA2 LYS 551 HB2 0.25 0.25 0.24 -0.04 1.87 2.57 1pmsA2 LYS 551 HB3 0.56 0.07 0.06 -0.04 1.79 2.44 1pmsA2 LYS 551 HG2 0.39 0.38 0.30 -0.04 1.46 2.48 1pmsA2 LYS 551 HG3 0.24 -0.48 0.24 -0.04 1.46 1.41 1pmsA2 LYS 551 HD2 0.09 -0.12 0.05 -0.04 1.69 1.67 1pmsA2 LYS 551 HD3 0.12 -0.00 0.24 -0.04 1.68 2.00 1pmsA2 LYS 551 HE2 0.24 -0.17 0.24 -0.04 2.99 3.26 1pmsA2 LYS 551 HE3 0.30 0.29 0.30 -0.04 2.99 3.84 1pmsA2 ASN 552 H 0.16 0.35 -0.15 -0.55 8.53 8.35 1pmsA2 ASN 552 HA -0.26 0.05 0.47 -0.75 4.76 4.27 1pmsA2 ASN 552 HB2 0.10 0.11 0.17 -0.04 2.88 3.22 1pmsA2 ASN 552 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1pmsA2 ASN 552 HD21 0.23 0.23 0.15 -0.04 7.03 7.61 1pmsA2 ASN 552 HD22 0.39 -0.01 0.04 -0.04 7.74 8.11 1pmsA2 ASN 553 H 0.12 0.13 -0.77 -0.55 8.53 7.45 1pmsA2 ASN 553 HA -0.02 0.09 0.52 -0.75 4.76 4.60 1pmsA2 ASN 553 HB2 0.23 -0.06 0.25 -0.04 2.88 3.25 1pmsA2 ASN 553 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 1pmsA2 ASN 553 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 1pmsA2 ASN 553 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 1pmsA2 TRP 554 H 0.55 0.43 -0.00 -0.55 7.97 8.40 1pmsA2 TRP 554 HA -0.02 0.08 0.36 -0.75 4.62 4.30 1pmsA2 TRP 554 HB2 0.30 0.06 0.07 -0.04 3.23 3.62 1pmsA2 TRP 554 HB3 -0.04 -0.02 -0.07 -0.04 3.23 3.06 1pmsA2 TRP 554 HD1 0.05 0.24 0.17 -0.04 7.22 7.63 1pmsA2 TRP 554 HE1 0.02 -0.04 -0.13 -0.04 10.20 10.01 1pmsA2 TRP 554 HE3 -0.19 -0.00 -0.12 -0.04 7.59 7.23 1pmsA2 TRP 554 HZ2 0.01 -0.10 -0.44 -0.04 7.44 6.87 1pmsA2 TRP 554 HZ3 -0.05 -0.03 -0.13 -0.04 7.13 6.87 1pmsA2 TRP 554 HH2 -0.02 0.02 -0.81 -0.04 7.19 6.33 1pmsA2 MET 555 H 0.02 0.32 -0.35 -0.55 8.47 7.91 1pmsA2 MET 555 HA 0.05 -0.02 0.30 -0.75 4.52 4.10 1pmsA2 MET 555 HB2 -1.44 -0.05 0.02 -0.04 2.15 0.64 1pmsA2 MET 555 HB3 -0.89 0.17 0.13 -0.04 2.03 1.41 1pmsA2 MET 555 HG2 -0.16 -0.08 -0.29 -0.04 2.63 2.07 1pmsA2 MET 555 HG3 -0.44 -0.03 -0.08 -0.04 2.56 1.97 1pmsA2 MET 555 HE3 0.01 -0.02 -0.09 -0.04 2.10 1.95 1pmsA2 ALA 556 H -0.09 0.39 -0.46 -0.55 8.40 7.70 1pmsA2 ALA 556 HA -0.04 0.01 0.48 -0.75 4.34 4.03 1pmsA2 ALA 556 HB3 -0.06 0.04 0.13 -0.04 1.41 1.47 1pmsA2 ALA 557 H -0.08 0.51 -0.16 -0.55 8.40 8.12 1pmsA2 ALA 557 HA -0.10 0.01 0.38 -0.75 4.34 3.87 1pmsA2 ALA 557 HB3 -0.20 0.02 0.04 -0.04 1.41 1.23 1pmsA2 LEU 558 H -0.00 0.29 -0.81 -0.55 8.37 7.30 1pmsA2 LEU 558 HA -0.00 0.16 0.60 -0.75 4.35 4.36 1pmsA2 LEU 558 HB2 0.07 0.07 0.19 -0.04 1.64 1.92 1pmsA2 LEU 558 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 1pmsA2 LEU 558 HG 0.07 0.26 -0.03 -0.04 1.64 1.90 1pmsA2 LEU 558 HD13 0.29 -0.05 -0.16 -0.04 0.93 0.97 1pmsA2 LEU 558 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1pmsA2 ILE 559 H 0.03 0.38 0.13 -0.55 8.25 8.24 1pmsA2 ILE 559 HA 0.09 0.04 0.41 -0.75 4.18 3.97 1pmsA2 ILE 559 HB 0.04 0.08 0.19 -0.04 1.89 2.15 1pmsA2 ILE 559 HG12 0.08 0.01 0.09 -0.04 1.49 1.62 1pmsA2 ILE 559 HG13 0.10 0.03 0.08 -0.04 1.21 1.39 1pmsA2 ILE 559 HG23 0.14 0.01 -0.07 -0.04 0.93 0.97 1pmsA2 ILE 559 HD13 0.07 -0.05 0.06 -0.04 0.88 0.92 1pmsA2 SER 560 H -0.02 0.23 -0.89 -0.55 8.46 7.23 1pmsA2 SER 560 HA -0.15 0.02 0.43 -0.75 4.49 4.03 1pmsA2 SER 560 HB2 -0.09 0.14 0.04 -0.04 3.95 4.00 1pmsA2 SER 560 HB3 -0.07 0.08 0.09 -0.04 3.93 3.98 1pmsA2 LEU 561 H -0.01 0.43 -0.10 -0.55 8.37 8.14 1pmsA2 LEU 561 HA 0.01 -0.03 0.54 -0.75 4.35 4.11 1pmsA2 LEU 561 HB2 -0.01 0.23 0.23 -0.04 1.64 2.04 1pmsA2 LEU 561 HB3 -0.01 -0.13 0.01 -0.04 1.64 1.48 1pmsA2 LEU 561 HG -0.07 0.15 0.12 -0.04 1.64 1.80 1pmsA2 LEU 561 HD13 -0.03 -0.06 0.07 -0.04 0.93 0.88 1pmsA2 LEU 561 HD23 -0.06 0.07 0.05 -0.04 0.89 0.91 1pmsA2 GLN 562 H 0.06 0.36 -0.14 -0.55 8.47 8.21 1pmsA2 GLN 562 HA 0.04 0.16 0.24 -0.75 4.36 4.05 1pmsA2 GLN 562 HB2 0.06 -0.01 0.08 -0.04 2.15 2.24 1pmsA2 GLN 562 HB3 0.13 0.04 0.05 -0.04 2.02 2.20 1pmsA2 GLN 562 HG2 0.02 0.08 -0.06 -0.04 2.40 2.40 1pmsA2 GLN 562 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 1pmsA2 GLN 562 HE21 0.03 0.01 -0.05 -0.04 6.97 6.91 1pmsA2 GLN 562 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.60 1pmsA2 TYR 563 H 0.30 0.27 -0.56 -0.55 8.29 7.75 1pmsA2 TYR 563 HA 0.00 -0.06 0.32 -0.75 4.56 4.06 1pmsA2 TYR 563 HB2 -0.01 0.27 0.13 -0.04 3.06 3.41 1pmsA2 TYR 563 HB3 -0.00 -0.08 -0.04 -0.04 2.98 2.82 1pmsA2 TYR 563 HD2 -0.00 0.10 0.06 -0.04 7.15 7.27 1pmsA2 TYR 563 HE2 0.00 -0.05 0.01 -0.04 6.85 6.77 1pmsA2 ARG 564 H 0.12 0.22 -0.36 -0.55 8.46 7.89 1pmsA2 ARG 564 HA 0.03 0.13 0.96 -0.75 4.34 4.72 1pmsA2 ARG 564 HB2 0.03 -0.07 0.03 -0.04 1.90 1.85 1pmsA2 ARG 564 HB3 0.05 -0.03 0.02 -0.04 1.80 1.80 1pmsA2 ARG 564 HG2 0.06 0.11 0.23 -0.04 1.67 2.03 1pmsA2 ARG 564 HG3 0.03 -0.08 0.07 -0.04 1.67 1.65 1pmsA2 ARG 564 HD2 0.14 -0.00 -0.27 -0.04 3.22 3.05 1pmsA2 ARG 564 HD3 0.11 0.20 0.06 -0.04 3.22 3.55 1pmsA2 SER 565 H 0.03 -0.04 0.12 -0.55 8.46 8.03 1pmsA2 SER 565 HA 0.02 0.03 0.24 -0.75 4.49 4.01 1pmsA2 SER 565 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 1pmsA2 SER 565 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03