============================================================================= 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 1.040 100.172 -2.898 6.200 -99.200 -91.000 TRP6 19 1.020 102.558 -2.965 6.413 -99.200 -91.000 PHE 31 1.000 97.992 0.944 8.927 -99.200 -91.000 HIS 44 0.900 105.822 2.880 -15.097 -99.200 -91.000 HIS 47 0.900 99.909 -0.360 -5.635 -99.200 -91.000 PHE 49 1.000 102.729 -2.934 -0.404 -99.200 -91.000 PHE 51 1.000 107.629 -3.732 10.983 -99.200 -91.000 HIS 62 0.900 94.970 -3.177 -9.159 -99.200 -91.000 TYR 75 0.840 98.171 -7.940 -13.069 -99.200 -91.000 PHE 81 1.000 116.693 -2.979 -0.576 -99.200 -91.000 PHE 82 1.000 116.586 -6.598 6.257 -99.200 -91.000 TYR 97 0.840 114.713 23.678 -5.179 -99.200 -91.000 HIS 99 0.900 109.297 19.361 -5.534 -99.200 -91.000 PHE 101 1.000 111.699 13.845 1.706 -99.200 -91.000 PHE 113 1.000 111.919 7.541 0.346 -99.200 -91.000 TRP 124 1.040 105.609 6.411 1.906 -99.200 -91.000 TRP6 124 1.020 105.729 4.024 1.921 -99.200 -91.000 TYR 133 0.840 113.976 11.737 16.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmsA4 SER 431 HA 0.01 0.03 0.22 -0.75 4.49 3.99 1pmsA4 SER 431 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 1pmsA4 SER 431 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 1pmsA4 LYS 432 H 0.01 0.25 0.06 -0.55 8.42 8.18 1pmsA4 LYS 432 HA 0.01 0.16 0.70 -0.75 4.32 4.44 1pmsA4 LYS 432 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1pmsA4 LYS 432 HB3 0.01 0.02 0.14 -0.04 1.79 1.93 1pmsA4 LYS 432 HG2 0.01 -0.08 0.23 -0.04 1.46 1.57 1pmsA4 LYS 432 HG3 0.01 0.03 0.12 -0.04 1.46 1.57 1pmsA4 LYS 432 HD2 0.00 0.02 0.06 -0.04 1.69 1.72 1pmsA4 LYS 432 HD3 0.00 0.00 0.06 -0.04 1.68 1.71 1pmsA4 LYS 432 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1pmsA4 LYS 432 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1pmsA4 GLN 433 H 0.02 0.34 -0.78 -0.55 8.47 7.50 1pmsA4 GLN 433 HA 0.04 0.11 0.57 -0.75 4.36 4.33 1pmsA4 GLN 433 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 1pmsA4 GLN 433 HB3 0.03 0.10 0.01 -0.04 2.02 2.12 1pmsA4 GLN 433 HG2 0.02 0.02 -0.31 -0.04 2.40 2.09 1pmsA4 GLN 433 HG3 0.02 -0.00 -0.10 -0.04 2.39 2.27 1pmsA4 GLN 433 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 1pmsA4 GLN 433 HE22 0.01 0.10 -0.02 -0.04 7.69 7.74 1pmsA4 LEU 434 H 0.02 0.22 -0.76 -0.55 8.37 7.30 1pmsA4 LEU 434 HA 0.01 0.08 0.35 -0.75 4.35 4.04 1pmsA4 LEU 434 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 1pmsA4 LEU 434 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 1pmsA4 LEU 434 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1pmsA4 LEU 434 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1pmsA4 LEU 434 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1pmsA4 ALA 435 H 0.03 0.18 -0.45 -0.55 8.40 7.62 1pmsA4 ALA 435 HA 0.03 0.15 0.58 -0.75 4.34 4.35 1pmsA4 ALA 435 HB3 0.05 0.05 0.04 -0.04 1.41 1.50 1pmsA4 ILE 436 H 0.05 0.11 -0.24 -0.55 8.25 7.62 1pmsA4 ILE 436 HA 0.09 0.09 0.50 -0.75 4.18 4.11 1pmsA4 ILE 436 HB 0.05 0.08 0.03 -0.04 1.89 2.02 1pmsA4 ILE 436 HG12 0.08 -0.10 0.12 -0.04 1.49 1.55 1pmsA4 ILE 436 HG13 0.16 0.04 0.01 -0.04 1.21 1.37 1pmsA4 ILE 436 HG23 0.08 0.00 0.02 -0.04 0.93 0.99 1pmsA4 ILE 436 HD13 0.15 0.00 -0.15 -0.04 0.88 0.85 1pmsA4 LYS 437 H 0.03 0.32 -0.47 -0.55 8.42 7.74 1pmsA4 LYS 437 HA 0.01 0.08 0.47 -0.75 4.32 4.12 1pmsA4 LYS 437 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 1pmsA4 LYS 437 HB3 -0.00 -0.00 -0.07 -0.04 1.79 1.68 1pmsA4 LYS 437 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1pmsA4 LYS 437 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1pmsA4 LYS 437 HD2 0.01 0.12 -0.13 -0.04 1.69 1.66 1pmsA4 LYS 437 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 1pmsA4 LYS 437 HE2 0.00 0.00 -0.10 -0.04 2.99 2.86 1pmsA4 LYS 437 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 1pmsA4 LYS 438 H 0.01 0.27 -0.43 -0.55 8.42 7.72 1pmsA4 LYS 438 HA -0.02 0.04 0.34 -0.75 4.32 3.93 1pmsA4 LYS 438 HB2 0.01 0.19 0.07 -0.04 1.87 2.09 1pmsA4 LYS 438 HB3 -0.02 -0.12 -0.05 -0.04 1.79 1.56 1pmsA4 LYS 438 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1pmsA4 LYS 438 HG3 0.00 0.07 0.10 -0.04 1.46 1.60 1pmsA4 LYS 438 HD2 -0.02 -0.12 -0.09 -0.04 1.69 1.41 1pmsA4 LYS 438 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1pmsA4 LYS 438 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1pmsA4 LYS 438 HE3 -0.02 0.06 -0.17 -0.04 2.99 2.82 1pmsA4 MET 439 H 0.02 0.28 -0.43 -0.55 8.47 7.78 1pmsA4 MET 439 HA -0.04 -0.03 0.23 -0.75 4.52 3.92 1pmsA4 MET 439 HB2 0.02 0.28 0.02 -0.04 2.15 2.43 1pmsA4 MET 439 HB3 0.01 0.02 -0.14 -0.04 2.03 1.88 1pmsA4 MET 439 HG2 0.07 0.00 -0.04 -0.04 2.63 2.62 1pmsA4 MET 439 HG3 0.07 -0.07 -0.02 -0.04 2.56 2.50 1pmsA4 MET 439 HE3 0.17 0.00 -0.05 -0.04 2.10 2.18 1pmsA4 ASN 440 H -0.02 0.39 -0.69 -0.55 8.53 7.66 1pmsA4 ASN 440 HA -0.03 0.03 0.39 -0.75 4.76 4.40 1pmsA4 ASN 440 HB2 -0.02 0.31 0.19 -0.04 2.88 3.31 1pmsA4 ASN 440 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1pmsA4 ASN 440 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.98 1pmsA4 ASN 440 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 1pmsA4 GLU 441 H -0.05 0.37 0.04 -0.55 8.60 8.41 1pmsA4 GLU 441 HA -0.08 0.04 0.49 -0.75 4.29 3.99 1pmsA4 GLU 441 HB2 -0.05 0.07 0.14 -0.04 2.09 2.21 1pmsA4 GLU 441 HB3 -0.06 -0.02 0.08 -0.04 1.99 1.95 1pmsA4 GLU 441 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 1pmsA4 GLU 441 HG3 -0.04 -0.01 0.00 -0.04 2.34 2.25 1pmsA4 ILE 442 H -0.12 0.40 -0.77 -0.55 8.25 7.21 1pmsA4 ILE 442 HA -0.25 0.08 0.54 -0.75 4.18 3.80 1pmsA4 ILE 442 HB -0.20 0.15 0.03 -0.04 1.89 1.83 1pmsA4 ILE 442 HG12 -0.11 -0.11 -0.14 -0.04 1.49 1.08 1pmsA4 ILE 442 HG13 -0.10 0.25 -0.39 -0.04 1.21 0.93 1pmsA4 ILE 442 HG23 -0.56 -0.02 -0.10 -0.04 0.93 0.20 1pmsA4 ILE 442 HD13 -0.03 -0.08 -0.34 -0.04 0.88 0.38 1pmsA4 GLN 443 H -0.20 0.52 -0.08 -0.55 8.47 8.16 1pmsA4 GLN 443 HA -0.71 0.08 0.59 -0.75 4.36 3.57 1pmsA4 GLN 443 HB2 -0.08 0.08 0.05 -0.04 2.15 2.15 1pmsA4 GLN 443 HB3 -0.11 0.01 -0.03 -0.04 2.02 1.85 1pmsA4 GLN 443 HG2 0.18 -0.04 -0.15 -0.04 2.40 2.35 1pmsA4 GLN 443 HG3 -0.12 0.03 -0.08 -0.04 2.39 2.18 1pmsA4 GLN 443 HE21 0.04 -0.05 -0.22 -0.04 6.97 6.70 1pmsA4 GLN 443 HE22 -0.01 0.33 -0.50 -0.04 7.69 7.47 1pmsA4 LYS 444 H -0.18 0.21 -0.18 -0.55 8.42 7.71 1pmsA4 LYS 444 HA -0.14 0.24 0.80 -0.75 4.32 4.47 1pmsA4 LYS 444 HB2 -0.07 0.08 0.07 -0.04 1.87 1.91 1pmsA4 LYS 444 HB3 -0.08 -0.02 0.02 -0.04 1.79 1.68 1pmsA4 LYS 444 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.34 1pmsA4 LYS 444 HG3 -0.05 -0.00 -0.01 -0.04 1.46 1.35 1pmsA4 LYS 444 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 1pmsA4 LYS 444 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1pmsA4 LYS 444 HE2 -0.06 -0.05 0.11 -0.04 2.99 2.94 1pmsA4 LYS 444 HE3 -0.09 0.10 0.14 -0.04 2.99 3.10 1pmsA4 ASN 445 H -0.16 0.23 -0.20 -0.55 8.53 7.86 1pmsA4 ASN 445 HA -0.09 0.11 0.53 -0.75 4.76 4.55 1pmsA4 ASN 445 HB2 -0.09 -0.06 0.21 -0.04 2.88 2.90 1pmsA4 ASN 445 HB3 -0.13 0.06 0.12 -0.04 2.79 2.81 1pmsA4 ASN 445 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.88 1pmsA4 ASN 445 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.67 1pmsA4 ILE 446 H -0.26 -0.07 -0.89 -0.55 8.25 6.48 1pmsA4 ILE 446 HA -0.14 0.20 0.87 -0.75 4.18 4.36 1pmsA4 ILE 446 HB -0.50 0.19 0.00 -0.04 1.89 1.53 1pmsA4 ILE 446 HG12 -0.69 -0.02 0.08 -0.04 1.49 0.82 1pmsA4 ILE 446 HG13 -0.02 -0.08 0.15 -0.04 1.21 1.22 1pmsA4 ILE 446 HG23 -0.75 -0.13 -0.10 -0.04 0.93 -0.10 1pmsA4 ILE 446 HD13 -0.05 0.03 -0.07 -0.04 0.88 0.75 1pmsA4 ASP 447 H -0.33 0.16 -0.36 -0.55 8.40 7.32 1pmsA4 ASP 447 HA -0.24 0.17 0.38 -0.75 4.63 4.19 1pmsA4 ASP 447 HB2 -0.12 -0.02 -0.41 -0.04 2.71 2.12 1pmsA4 ASP 447 HB3 -0.11 0.03 0.33 -0.04 2.70 2.91 1pmsA4 GLY 448 H -0.20 0.09 -0.73 -0.55 8.43 7.03 1pmsA4 GLY 448 HA2 -0.22 0.09 0.23 -0.51 4.01 3.60 1pmsA4 GLY 448 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 1pmsA4 TRP 449 H -0.11 -0.01 -0.04 -0.55 7.97 7.26 1pmsA4 TRP 449 HA 0.13 0.04 0.31 -0.75 4.62 4.36 1pmsA4 TRP 449 HB2 0.23 -0.03 -0.37 -0.04 3.23 3.02 1pmsA4 TRP 449 HB3 0.28 0.07 0.19 -0.04 3.23 3.73 1pmsA4 TRP 449 HD1 0.07 0.18 0.08 -0.04 7.22 7.51 1pmsA4 TRP 449 HE1 -0.08 -0.23 -0.12 -0.04 10.20 9.74 1pmsA4 TRP 449 HE3 0.34 -0.03 -0.07 -0.04 7.59 7.80 1pmsA4 TRP 449 HZ2 -0.03 -0.20 -0.16 -0.04 7.44 7.01 1pmsA4 TRP 449 HZ3 0.30 0.02 -0.90 -0.04 7.13 6.51 1pmsA4 TRP 449 HH2 0.26 -0.11 -0.12 -0.04 7.19 7.18 1pmsA4 GLU 450 H 0.20 -0.07 -0.61 -0.55 8.60 7.57 1pmsA4 GLU 450 HA 0.16 0.20 0.71 -0.75 4.29 4.61 1pmsA4 GLU 450 HB2 0.10 -0.08 -0.04 -0.04 2.09 2.03 1pmsA4 GLU 450 HB3 0.10 -0.03 -0.02 -0.04 1.99 2.00 1pmsA4 GLU 450 HG2 0.18 0.19 -0.10 -0.04 2.34 2.57 1pmsA4 GLU 450 HG3 0.11 -0.08 -0.01 -0.04 2.34 2.32 1pmsA4 GLY 451 H 0.20 -0.08 -0.15 -0.55 8.43 7.85 1pmsA4 GLY 451 HA2 0.11 0.16 0.67 -0.51 4.01 4.45 1pmsA4 GLY 451 HA3 0.09 -0.09 0.37 -0.51 4.01 3.88 1pmsA4 LYS 452 H 0.07 0.04 0.08 -0.55 8.42 8.05 1pmsA4 LYS 452 HA -0.01 0.20 0.58 -0.75 4.32 4.33 1pmsA4 LYS 452 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1pmsA4 LYS 452 HB3 -0.07 -0.00 -0.02 -0.04 1.79 1.66 1pmsA4 LYS 452 HG2 -0.07 -0.00 0.08 -0.04 1.46 1.43 1pmsA4 LYS 452 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 1pmsA4 LYS 452 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1pmsA4 LYS 452 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 1pmsA4 LYS 452 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1pmsA4 LYS 452 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1pmsA4 ASP 453 H -0.32 0.21 0.08 -0.55 8.40 7.82 1pmsA4 ASP 453 HA -0.47 0.11 0.77 -0.75 4.63 4.29 1pmsA4 ASP 453 HB2 -1.29 -0.31 0.06 -0.04 2.71 1.13 1pmsA4 ASP 453 HB3 -4.57 0.21 -0.13 -0.04 2.70 -1.83 1pmsA4 ILE 454 H 0.12 0.15 -0.15 -0.55 8.25 7.82 1pmsA4 ILE 454 HA -0.08 0.21 0.44 -0.75 4.18 3.99 1pmsA4 ILE 454 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1pmsA4 ILE 454 HG12 -0.05 -0.04 -0.45 -0.04 1.49 0.92 1pmsA4 ILE 454 HG13 0.03 -0.03 -0.13 -0.04 1.21 1.03 1pmsA4 ILE 454 HG23 -0.07 0.08 0.02 -0.04 0.93 0.93 1pmsA4 ILE 454 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 1pmsA4 GLY 455 H -0.00 0.14 -0.38 -0.55 8.43 7.64 1pmsA4 GLY 455 HA2 0.17 0.01 0.23 -0.51 4.01 3.91 1pmsA4 GLY 455 HA3 -0.02 -0.13 -0.02 -0.51 4.01 3.33 1pmsA4 GLN 456 H -0.01 0.22 0.31 -0.55 8.47 8.44 1pmsA4 GLN 456 HA -0.03 0.08 0.27 -0.75 4.36 3.92 1pmsA4 GLN 456 HB2 -0.03 0.06 0.12 -0.04 2.15 2.26 1pmsA4 GLN 456 HB3 -0.04 -0.14 0.07 -0.04 2.02 1.87 1pmsA4 GLN 456 HG2 -0.03 -0.04 -0.07 -0.04 2.40 2.22 1pmsA4 GLN 456 HG3 -0.03 0.06 -0.15 -0.04 2.39 2.23 1pmsA4 GLN 456 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.90 1pmsA4 GLN 456 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1pmsA4 CYS 457 H -0.05 -0.14 -0.33 -0.55 8.50 7.44 1pmsA4 CYS 457 HA -0.03 0.22 0.82 -0.75 4.58 4.84 1pmsA4 CYS 457 HB2 -0.01 -0.05 0.00 -0.04 2.97 2.88 1pmsA4 CYS 457 HB3 -0.01 -0.10 -0.03 -0.04 2.97 2.79 1pmsA4 CYS 458 H -0.12 -0.31 -0.32 -0.55 8.50 7.21 1pmsA4 CYS 458 HA -0.79 0.17 0.53 -0.75 4.58 3.74 1pmsA4 CYS 458 HB2 -0.07 -0.13 0.07 -0.04 2.97 2.80 1pmsA4 CYS 458 HB3 -1.37 -0.18 0.24 -0.04 2.97 1.62 1pmsA4 ASN 459 H -1.88 -0.06 0.20 -0.55 8.53 6.23 1pmsA4 ASN 459 HA -0.18 0.35 0.88 -0.75 4.76 5.06 1pmsA4 ASN 459 HB2 0.17 0.04 -0.12 -0.04 2.88 2.93 1pmsA4 ASN 459 HB3 0.35 -0.06 -0.03 -0.04 2.79 3.00 1pmsA4 ASN 459 HD21 0.14 -0.00 -0.03 -0.04 7.03 7.10 1pmsA4 ASN 459 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.75 1pmsA4 GLU 460 H -0.20 0.01 0.24 -0.55 8.60 8.10 1pmsA4 GLU 460 HA -0.25 -0.02 0.27 -0.75 4.29 3.54 1pmsA4 GLU 460 HB2 -0.12 0.07 0.13 -0.04 2.09 2.13 1pmsA4 GLU 460 HB3 -0.02 0.17 -0.71 -0.04 1.99 1.38 1pmsA4 GLU 460 HG2 0.03 -0.19 -0.23 -0.04 2.34 1.91 1pmsA4 GLU 460 HG3 -0.00 0.00 -0.34 -0.04 2.34 1.96 1pmsA4 PHE 461 H -0.40 0.21 0.03 -0.55 8.34 7.63 1pmsA4 PHE 461 HA -2.08 0.35 0.91 -0.75 4.62 3.04 1pmsA4 PHE 461 HB2 -1.03 0.12 0.07 -0.04 3.15 2.27 1pmsA4 PHE 461 HB3 -3.32 -0.11 0.05 -0.04 3.06 -0.37 1pmsA4 PHE 461 HD2 -0.25 -0.00 -0.11 -0.04 7.28 6.88 1pmsA4 PHE 461 HE2 -0.09 0.14 -0.18 -0.04 7.38 7.21 1pmsA4 PHE 461 HZ -0.08 -0.00 -0.06 -0.04 7.32 7.14 1pmsA4 ILE 462 H -0.25 0.10 -0.17 -0.55 8.25 7.37 1pmsA4 ILE 462 HA -0.22 0.09 0.33 -0.75 4.18 3.62 1pmsA4 ILE 462 HB -0.11 -0.10 0.11 -0.04 1.89 1.75 1pmsA4 ILE 462 HG12 -0.20 -0.01 -0.03 -0.04 1.49 1.21 1pmsA4 ILE 462 HG13 -0.16 0.04 0.09 -0.04 1.21 1.14 1pmsA4 ILE 462 HG23 -0.23 0.05 -0.23 -0.04 0.93 0.48 1pmsA4 ILE 462 HD13 -0.08 0.01 0.05 -0.04 0.88 0.83 1pmsA4 MET 463 H -0.42 0.23 -0.39 -0.55 8.47 7.34 1pmsA4 MET 463 HA -0.74 0.21 0.86 -0.75 4.52 4.10 1pmsA4 MET 463 HB2 -1.29 -0.16 0.06 -0.04 2.15 0.72 1pmsA4 MET 463 HB3 -3.54 -0.01 -0.11 -0.04 2.03 -1.68 1pmsA4 MET 463 HG2 -1.09 -0.02 -0.18 -0.04 2.63 1.30 1pmsA4 MET 463 HG3 -0.61 0.14 -0.64 -0.04 2.56 1.40 1pmsA4 MET 463 HE3 0.15 0.08 -0.06 -0.04 2.10 2.22 1pmsA4 GLU 464 H -0.33 0.22 -0.01 -0.55 8.60 7.93 1pmsA4 GLU 464 HA 0.39 0.14 0.93 -0.75 4.29 5.00 1pmsA4 GLU 464 HB2 -0.08 -0.09 0.23 -0.04 2.09 2.12 1pmsA4 GLU 464 HB3 0.28 0.19 -0.01 -0.04 1.99 2.42 1pmsA4 GLU 464 HG2 -0.26 0.16 0.11 -0.04 2.34 2.31 1pmsA4 GLU 464 HG3 -0.18 -0.14 -0.63 -0.04 2.34 1.34 1pmsA4 GLY 465 H 0.68 0.37 0.02 -0.55 8.43 8.96 1pmsA4 GLY 465 HA2 0.30 0.11 0.42 -0.51 4.01 4.33 1pmsA4 GLY 465 HA3 0.39 -0.08 0.44 -0.51 4.01 4.25 1pmsA4 THR 466 H 0.24 0.16 0.16 -0.55 8.28 8.29 1pmsA4 THR 466 HA -0.07 0.18 0.92 -0.75 4.39 4.67 1pmsA4 THR 466 HB -0.11 -0.02 -0.09 -0.04 4.32 4.05 1pmsA4 THR 466 HG23 -0.10 0.07 -0.14 -0.04 1.22 1.02 1pmsA4 LEU 467 H -0.32 0.60 0.20 -0.55 8.37 8.31 1pmsA4 LEU 467 HA -0.27 0.01 0.64 -0.75 4.35 3.97 1pmsA4 LEU 467 HB2 -1.45 -0.02 -0.29 -0.04 1.64 -0.17 1pmsA4 LEU 467 HB3 -0.52 0.05 -0.16 -0.04 1.64 0.97 1pmsA4 LEU 467 HG -0.52 -0.01 -0.10 -0.04 1.64 0.96 1pmsA4 LEU 467 HD13 0.04 0.01 -0.33 -0.04 0.93 0.61 1pmsA4 LEU 467 HD23 -0.61 0.01 0.01 -0.04 0.89 0.26 1pmsA4 THR 468 H -0.10 0.31 0.11 -0.55 8.28 8.05 1pmsA4 THR 468 HA -0.09 0.12 0.98 -0.75 4.39 4.64 1pmsA4 THR 468 HB -0.08 0.12 0.12 -0.04 4.32 4.44 1pmsA4 THR 468 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 1pmsA4 ARG 469 H -0.04 0.18 0.02 -0.55 8.46 8.07 1pmsA4 ARG 469 HA 0.01 0.21 0.88 -0.75 4.34 4.70 1pmsA4 ARG 469 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 1pmsA4 ARG 469 HB3 -0.02 0.10 0.11 -0.04 1.80 1.94 1pmsA4 ARG 469 HG2 -0.07 -0.03 -0.22 -0.04 1.67 1.31 1pmsA4 ARG 469 HG3 -0.04 -0.01 -0.10 -0.04 1.67 1.48 1pmsA4 ARG 469 HD2 -0.07 0.13 -0.02 -0.04 3.22 3.21 1pmsA4 ARG 469 HD3 -0.10 -0.03 -0.14 -0.04 3.22 2.91 1pmsA4 VAL 470 H 0.01 0.17 -0.04 -0.55 8.24 7.84 1pmsA4 VAL 470 HA -0.02 -0.09 0.23 -0.75 4.13 3.50 1pmsA4 VAL 470 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 1pmsA4 VAL 470 HG13 -0.03 0.01 -0.40 -0.04 0.97 0.51 1pmsA4 VAL 470 HG23 -0.01 0.10 -0.15 -0.04 0.95 0.85 1pmsA4 GLY 471 H -0.01 0.11 0.13 -0.55 8.43 8.11 1pmsA4 GLY 471 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1pmsA4 GLY 471 HA3 -0.01 0.22 0.86 -0.51 4.01 4.57 1pmsA4 ALA 472 H -0.00 0.06 -0.21 -0.55 8.40 7.71 1pmsA4 ALA 472 HA 0.01 0.25 0.83 -0.75 4.34 4.67 1pmsA4 ALA 472 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 1pmsA4 LYS 473 H 0.04 0.19 0.00 -0.55 8.42 8.10 1pmsA4 LYS 473 HA 0.04 0.10 0.54 -0.75 4.32 4.24 1pmsA4 LYS 473 HB2 0.01 0.06 -0.28 -0.04 1.87 1.62 1pmsA4 LYS 473 HB3 0.01 0.01 0.11 -0.04 1.79 1.89 1pmsA4 LYS 473 HG2 0.02 -0.01 0.07 -0.04 1.46 1.49 1pmsA4 LYS 473 HG3 0.06 -0.03 0.09 -0.04 1.46 1.55 1pmsA4 LYS 473 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 1pmsA4 LYS 473 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1pmsA4 LYS 473 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1pmsA4 LYS 473 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1pmsA4 HIS 474 H 0.07 0.04 -0.13 -0.55 8.41 7.84 1pmsA4 HIS 474 HA -0.02 -0.01 0.39 -0.75 4.63 4.24 1pmsA4 HIS 474 HB2 -0.01 -0.02 -0.46 -0.04 3.26 2.73 1pmsA4 HIS 474 HB3 -0.01 0.07 0.17 -0.04 3.20 3.38 1pmsA4 HIS 474 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 1pmsA4 HIS 474 HE1 -0.01 -0.04 0.04 -0.04 7.75 7.70 1pmsA4 GLU 475 H -0.11 0.06 0.08 -0.55 8.60 8.08 1pmsA4 GLU 475 HA -0.07 -0.15 0.42 -0.75 4.29 3.74 1pmsA4 GLU 475 HB2 -0.13 0.07 -0.22 -0.04 2.09 1.77 1pmsA4 GLU 475 HB3 -0.11 -0.05 0.06 -0.04 1.99 1.85 1pmsA4 GLU 475 HG2 -0.20 0.02 -0.25 -0.04 2.34 1.87 1pmsA4 GLU 475 HG3 -0.17 0.03 -0.24 -0.04 2.34 1.92 1pmsA4 ARG 476 H -0.14 0.39 0.33 -0.55 8.46 8.49 1pmsA4 ARG 476 HA -0.11 0.19 0.84 -0.75 4.34 4.51 1pmsA4 ARG 476 HB2 -0.07 -0.08 -0.02 -0.04 1.90 1.69 1pmsA4 ARG 476 HB3 -0.00 0.20 0.27 -0.04 1.80 2.22 1pmsA4 ARG 476 HG2 0.00 0.40 -0.31 -0.04 1.67 1.72 1pmsA4 ARG 476 HG3 -0.04 -0.27 -0.26 -0.04 1.67 1.06 1pmsA4 ARG 476 HD2 -0.00 -0.08 -0.14 -0.04 3.22 2.95 1pmsA4 ARG 476 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1pmsA4 HIS 477 H -0.03 0.42 0.32 -0.55 8.41 8.57 1pmsA4 HIS 477 HA -0.04 -0.02 0.58 -0.75 4.63 4.39 1pmsA4 HIS 477 HB2 0.10 0.10 0.13 -0.04 3.26 3.55 1pmsA4 HIS 477 HB3 0.25 0.00 0.05 -0.04 3.20 3.46 1pmsA4 HIS 477 HD2 0.15 0.11 0.13 -0.04 6.97 7.31 1pmsA4 HIS 477 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.65 1pmsA4 ILE 478 H -0.01 0.52 0.37 -0.55 8.25 8.58 1pmsA4 ILE 478 HA -0.69 0.16 0.82 -0.75 4.18 3.72 1pmsA4 ILE 478 HB -0.58 -0.13 -0.21 -0.04 1.89 0.93 1pmsA4 ILE 478 HG12 -0.32 0.10 -0.39 -0.04 1.49 0.83 1pmsA4 ILE 478 HG13 -0.69 -0.19 -0.03 -0.04 1.21 0.26 1pmsA4 ILE 478 HG23 -0.37 -0.01 -0.04 -0.04 0.93 0.47 1pmsA4 ILE 478 HD13 -0.30 0.01 -0.04 -0.04 0.88 0.50 1pmsA4 PHE 479 H -0.07 0.44 -0.07 -0.55 8.34 8.09 1pmsA4 PHE 479 HA 0.68 0.28 0.79 -0.75 4.62 5.62 1pmsA4 PHE 479 HB2 0.01 -0.07 0.04 -0.04 3.15 3.08 1pmsA4 PHE 479 HB3 0.44 0.03 -0.04 -0.04 3.06 3.44 1pmsA4 PHE 479 HD2 0.12 0.08 -0.23 -0.04 7.28 7.21 1pmsA4 PHE 479 HE2 0.01 0.05 -0.19 -0.04 7.38 7.21 1pmsA4 PHE 479 HZ 0.01 0.09 -0.20 -0.04 7.32 7.18 1pmsA4 LEU 480 H 0.21 0.47 0.20 -0.55 8.37 8.70 1pmsA4 LEU 480 HA 0.42 0.22 0.96 -0.75 4.35 5.19 1pmsA4 LEU 480 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 1pmsA4 LEU 480 HB3 -0.24 -0.08 -0.08 -0.04 1.64 1.19 1pmsA4 LEU 480 HG 0.15 0.22 -0.32 -0.04 1.64 1.65 1pmsA4 LEU 480 HD13 0.24 -0.01 -0.16 -0.04 0.93 0.97 1pmsA4 LEU 480 HD23 -0.08 -0.04 -0.37 -0.04 0.89 0.36 1pmsA4 PHE 481 H 0.19 0.43 0.13 -0.55 8.34 8.54 1pmsA4 PHE 481 HA -0.23 0.08 0.98 -0.75 4.62 4.70 1pmsA4 PHE 481 HB2 0.22 0.23 0.26 -0.04 3.15 3.82 1pmsA4 PHE 481 HB3 0.55 0.07 0.05 -0.04 3.06 3.68 1pmsA4 PHE 481 HD2 0.13 0.10 -0.04 -0.04 7.28 7.42 1pmsA4 PHE 481 HE2 0.09 0.12 -0.04 -0.04 7.38 7.52 1pmsA4 PHE 481 HZ 0.07 0.15 -0.05 -0.04 7.32 7.46 1pmsA4 ASP 482 H -0.05 0.06 0.04 -0.55 8.40 7.89 1pmsA4 ASP 482 HA -0.10 0.10 0.40 -0.75 4.63 4.29 1pmsA4 ASP 482 HB2 -0.34 -0.01 -0.20 -0.04 2.71 2.12 1pmsA4 ASP 482 HB3 -0.12 0.14 0.12 -0.04 2.70 2.79 1pmsA4 GLY 483 H -0.73 0.17 0.39 -0.55 8.43 7.71 1pmsA4 GLY 483 HA2 -0.14 0.44 1.00 -0.51 4.01 4.80 1pmsA4 GLY 483 HA3 -0.18 -0.03 0.34 -0.51 4.01 3.63 1pmsA4 LEU 484 H -0.28 0.20 -0.37 -0.55 8.37 7.38 1pmsA4 LEU 484 HA 0.06 -0.05 0.95 -0.75 4.35 4.56 1pmsA4 LEU 484 HB2 0.03 0.06 -0.06 -0.04 1.64 1.63 1pmsA4 LEU 484 HB3 0.15 -0.04 0.20 -0.04 1.64 1.91 1pmsA4 LEU 484 HG 0.19 0.12 -0.29 -0.04 1.64 1.62 1pmsA4 LEU 484 HD13 0.29 -0.01 -0.05 -0.04 0.93 1.12 1pmsA4 LEU 484 HD23 0.48 -0.02 -0.07 -0.04 0.89 1.24 1pmsA4 MET 485 H 0.09 0.22 0.03 -0.55 8.47 8.27 1pmsA4 MET 485 HA 0.22 0.03 0.65 -0.75 4.52 4.66 1pmsA4 MET 485 HB2 0.04 -0.01 -0.09 -0.04 2.15 2.05 1pmsA4 MET 485 HB3 0.08 -0.06 0.01 -0.04 2.03 2.02 1pmsA4 MET 485 HG2 0.07 0.16 -0.31 -0.04 2.63 2.50 1pmsA4 MET 485 HG3 0.16 -0.03 -0.12 -0.04 2.56 2.52 1pmsA4 MET 485 HE3 -0.06 0.01 -0.26 -0.04 2.10 1.75 1pmsA4 ILE 486 H 0.32 0.25 0.07 -0.55 8.25 8.33 1pmsA4 ILE 486 HA 0.12 0.12 0.90 -0.75 4.18 4.56 1pmsA4 ILE 486 HB 0.38 0.00 0.12 -0.04 1.89 2.36 1pmsA4 ILE 486 HG12 0.23 -0.10 -0.17 -0.04 1.49 1.41 1pmsA4 ILE 486 HG13 0.41 0.11 0.15 -0.04 1.21 1.84 1pmsA4 ILE 486 HG23 0.23 -0.03 0.01 -0.04 0.93 1.10 1pmsA4 ILE 486 HD13 0.15 -0.06 -0.06 -0.04 0.88 0.87 1pmsA4 CYS 487 H 0.05 0.39 0.30 -0.55 8.50 8.69 1pmsA4 CYS 487 HA -0.30 0.19 0.79 -0.75 4.58 4.51 1pmsA4 CYS 487 HB2 -0.06 -0.02 -0.31 -0.04 2.97 2.55 1pmsA4 CYS 487 HB3 0.01 -0.04 -0.03 -0.04 2.97 2.87 1pmsA4 CYS 488 H -0.14 0.73 0.14 -0.55 8.50 8.69 1pmsA4 CYS 488 HA 0.09 0.03 0.82 -0.75 4.58 4.76 1pmsA4 CYS 488 HB2 0.46 -0.04 -0.35 -0.04 2.97 3.00 1pmsA4 CYS 488 HB3 0.34 0.07 -0.16 -0.04 2.97 3.18 1pmsA4 LYS 489 H 0.08 0.52 0.26 -0.55 8.42 8.72 1pmsA4 LYS 489 HA 0.06 0.03 0.48 -0.75 4.32 4.14 1pmsA4 LYS 489 HB2 0.09 0.46 0.48 -0.04 1.87 2.85 1pmsA4 LYS 489 HB3 0.11 -0.12 0.24 -0.04 1.79 1.97 1pmsA4 LYS 489 HG2 0.06 -0.04 0.12 -0.04 1.46 1.56 1pmsA4 LYS 489 HG3 0.06 0.02 0.17 -0.04 1.46 1.66 1pmsA4 LYS 489 HD2 0.07 -0.01 0.10 -0.04 1.69 1.81 1pmsA4 LYS 489 HD3 0.09 -0.03 0.09 -0.04 1.68 1.79 1pmsA4 LYS 489 HE2 0.07 0.02 0.04 -0.04 2.99 3.08 1pmsA4 LYS 489 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 1pmsA4 SER 490 H 0.14 0.03 0.04 -0.55 8.46 8.13 1pmsA4 SER 490 HA 0.25 0.21 0.80 -0.75 4.49 4.99 1pmsA4 SER 490 HB2 0.15 -0.04 0.02 -0.04 3.95 4.04 1pmsA4 SER 490 HB3 0.05 -0.09 0.01 -0.04 3.93 3.86 1pmsA4 ASN 491 H 0.19 -0.05 0.14 -0.55 8.53 8.26 1pmsA4 ASN 491 HA 0.21 -0.02 0.35 -0.75 4.76 4.54 1pmsA4 ASN 491 HB2 0.09 0.02 -0.43 -0.04 2.88 2.52 1pmsA4 ASN 491 HB3 0.02 0.10 0.15 -0.04 2.79 3.03 1pmsA4 ASN 491 HD21 0.03 0.06 -0.08 -0.04 7.03 7.00 1pmsA4 ASN 491 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.63 1pmsA4 HIS 492 H -0.18 -0.08 -0.01 -0.55 8.41 7.59 1pmsA4 HIS 492 HA -0.09 0.27 0.68 -0.75 4.63 4.74 1pmsA4 HIS 492 HB2 -0.52 -0.09 -0.00 -0.04 3.26 2.61 1pmsA4 HIS 492 HB3 -0.28 0.04 -0.01 -0.04 3.20 2.91 1pmsA4 HIS 492 HD2 -0.06 -0.04 -0.07 -0.04 6.97 6.76 1pmsA4 HIS 492 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1pmsA4 GLY 493 H 0.32 0.14 -0.02 -0.55 8.43 8.32 1pmsA4 GLY 493 HA2 0.10 0.16 0.72 -0.51 4.01 4.47 1pmsA4 GLY 493 HA3 0.06 0.00 0.32 -0.51 4.01 3.89 1pmsA4 GLN 494 H 0.10 0.10 0.13 -0.55 8.47 8.24 1pmsA4 GLN 494 HA 0.05 0.09 0.48 -0.75 4.36 4.23 1pmsA4 GLN 494 HB2 0.06 -0.04 0.12 -0.04 2.15 2.24 1pmsA4 GLN 494 HB3 0.03 0.10 0.03 -0.04 2.02 2.14 1pmsA4 GLN 494 HG2 0.03 0.03 0.04 -0.04 2.40 2.46 1pmsA4 GLN 494 HG3 0.04 -0.06 0.06 -0.04 2.39 2.39 1pmsA4 GLN 494 HE21 0.03 0.01 0.01 -0.04 6.97 6.97 1pmsA4 GLN 494 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1pmsA4 PRO 495 HA -0.01 0.05 0.51 -0.51 4.44 4.48 1pmsA4 PRO 495 HB2 0.03 0.11 0.13 -0.04 2.28 2.50 1pmsA4 PRO 495 HB3 0.06 0.01 0.17 -0.04 2.02 2.22 1pmsA4 PRO 495 HG2 0.03 0.03 0.03 -0.04 2.03 2.07 1pmsA4 PRO 495 HG3 0.04 0.00 0.13 -0.04 2.03 2.17 1pmsA4 PRO 495 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1pmsA4 PRO 495 HD3 0.05 0.26 0.32 -0.04 3.65 4.24 1pmsA4 ARG 496 H -0.04 0.13 0.17 -0.55 8.46 8.17 1pmsA4 ARG 496 HA -0.02 0.11 0.43 -0.75 4.34 4.11 1pmsA4 ARG 496 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 1pmsA4 ARG 496 HB3 -0.02 0.02 0.14 -0.04 1.80 1.89 1pmsA4 ARG 496 HG2 -0.06 0.02 0.05 -0.04 1.67 1.63 1pmsA4 ARG 496 HG3 -0.10 0.02 0.04 -0.04 1.67 1.59 1pmsA4 ARG 496 HD2 -0.05 -0.06 0.11 -0.04 3.22 3.18 1pmsA4 ARG 496 HD3 -0.04 0.01 0.04 -0.04 3.22 3.19 1pmsA4 LEU 497 H 0.01 0.01 -0.47 -0.55 8.37 7.38 1pmsA4 LEU 497 HA 0.01 0.18 0.63 -0.75 4.35 4.41 1pmsA4 LEU 497 HB2 0.01 0.09 0.04 -0.04 1.64 1.73 1pmsA4 LEU 497 HB3 0.00 0.04 -0.22 -0.04 1.64 1.42 1pmsA4 LEU 497 HG 0.02 -0.12 -0.03 -0.04 1.64 1.46 1pmsA4 LEU 497 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 1pmsA4 LEU 497 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1pmsA4 PRO 498 HA 0.01 0.05 0.51 -0.51 4.44 4.50 1pmsA4 PRO 498 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1pmsA4 PRO 498 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1pmsA4 PRO 498 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 1pmsA4 PRO 498 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1pmsA4 PRO 498 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1pmsA4 PRO 498 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 1pmsA4 GLY 499 H 0.01 0.15 0.10 -0.55 8.43 8.15 1pmsA4 GLY 499 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1pmsA4 GLY 499 HA3 0.01 0.19 0.69 -0.51 4.01 4.39 1pmsA4 ALA 500 H 0.02 0.18 -0.06 -0.55 8.40 8.00 1pmsA4 ALA 500 HA 0.03 -0.02 0.39 -0.75 4.34 3.98 1pmsA4 ALA 500 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 1pmsA4 SER 501 H 0.01 0.10 -0.00 -0.55 8.46 8.02 1pmsA4 SER 501 HA -0.00 0.24 0.81 -0.75 4.49 4.78 1pmsA4 SER 501 HB2 0.01 -0.06 -0.14 -0.04 3.95 3.71 1pmsA4 SER 501 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 1pmsA4 SER 502 H -0.01 0.07 -0.09 -0.55 8.46 7.89 1pmsA4 SER 502 HA -0.04 0.05 0.39 -0.75 4.49 4.13 1pmsA4 SER 502 HB2 -0.01 0.27 0.16 -0.04 3.95 4.34 1pmsA4 SER 502 HB3 0.01 -0.10 -0.15 -0.04 3.93 3.64 1pmsA4 ALA 503 H -0.12 0.26 0.07 -0.55 8.40 8.07 1pmsA4 ALA 503 HA -0.56 0.13 0.87 -0.75 4.34 4.02 1pmsA4 ALA 503 HB3 -0.29 0.02 0.02 -0.04 1.41 1.12 1pmsA4 GLU 504 H -0.78 0.18 0.03 -0.55 8.60 7.48 1pmsA4 GLU 504 HA -0.15 0.24 0.82 -0.75 4.29 4.45 1pmsA4 GLU 504 HB2 0.00 -0.01 0.05 -0.04 2.09 2.10 1pmsA4 GLU 504 HB3 0.01 0.02 0.19 -0.04 1.99 2.17 1pmsA4 GLU 504 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.25 1pmsA4 GLU 504 HG3 -0.06 0.09 -0.02 -0.04 2.34 2.31 1pmsA4 TYR 505 H -0.57 0.16 -0.10 -0.55 8.29 7.24 1pmsA4 TYR 505 HA 0.06 0.13 0.91 -0.75 4.56 4.91 1pmsA4 TYR 505 HB2 0.05 0.14 0.23 -0.04 3.06 3.44 1pmsA4 TYR 505 HB3 0.09 -0.21 0.26 -0.04 2.98 3.07 1pmsA4 TYR 505 HD2 0.06 0.17 -0.19 -0.04 7.15 7.15 1pmsA4 TYR 505 HE2 0.04 0.11 -0.03 -0.04 6.85 6.93 1pmsA4 ARG 506 H 0.15 0.31 0.29 -0.55 8.46 8.65 1pmsA4 ARG 506 HA 0.08 0.08 0.36 -0.75 4.34 4.11 1pmsA4 ARG 506 HB2 0.03 -0.14 0.18 -0.04 1.90 1.94 1pmsA4 ARG 506 HB3 0.04 0.26 -0.09 -0.04 1.80 1.96 1pmsA4 ARG 506 HG2 0.03 -0.03 -0.44 -0.04 1.67 1.19 1pmsA4 ARG 506 HG3 0.04 0.04 -0.32 -0.04 1.67 1.39 1pmsA4 ARG 506 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1pmsA4 ARG 506 HD3 -0.00 0.03 -0.12 -0.04 3.22 3.08 1pmsA4 LEU 507 H 0.04 0.12 0.10 -0.55 8.37 8.08 1pmsA4 LEU 507 HA 0.03 0.01 0.45 -0.75 4.35 4.08 1pmsA4 LEU 507 HB2 0.05 0.02 -0.46 -0.04 1.64 1.21 1pmsA4 LEU 507 HB3 0.04 -0.00 0.20 -0.04 1.64 1.84 1pmsA4 LEU 507 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 1pmsA4 LEU 507 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1pmsA4 LEU 507 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1pmsA4 LYS 508 H 0.03 0.22 0.19 -0.55 8.42 8.31 1pmsA4 LYS 508 HA 0.05 0.05 0.70 -0.75 4.32 4.37 1pmsA4 LYS 508 HB2 0.07 0.39 0.22 -0.04 1.87 2.51 1pmsA4 LYS 508 HB3 0.08 -0.05 -0.14 -0.04 1.79 1.63 1pmsA4 LYS 508 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1pmsA4 LYS 508 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 1pmsA4 LYS 508 HD2 0.04 -0.12 -0.34 -0.04 1.69 1.24 1pmsA4 LYS 508 HD3 0.02 -0.02 0.10 -0.04 1.68 1.74 1pmsA4 LYS 508 HE2 0.02 0.05 -0.04 -0.04 2.99 2.97 1pmsA4 LYS 508 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1pmsA4 GLU 509 H 0.03 0.28 0.09 -0.55 8.60 8.46 1pmsA4 GLU 509 HA -0.03 0.19 0.93 -0.75 4.29 4.62 1pmsA4 GLU 509 HB2 0.12 0.01 -0.02 -0.04 2.09 2.15 1pmsA4 GLU 509 HB3 0.05 0.03 -0.08 -0.04 1.99 1.95 1pmsA4 GLU 509 HG2 0.04 -0.07 -0.10 -0.04 2.34 2.17 1pmsA4 GLU 509 HG3 0.08 0.00 -0.14 -0.04 2.34 2.24 1pmsA4 LYS 510 H -0.22 0.23 0.17 -0.55 8.42 8.04 1pmsA4 LYS 510 HA 0.03 0.21 0.80 -0.75 4.32 4.60 1pmsA4 LYS 510 HB2 -0.08 0.04 -0.01 -0.04 1.87 1.79 1pmsA4 LYS 510 HB3 -0.02 0.03 -0.14 -0.04 1.79 1.63 1pmsA4 LYS 510 HG2 -0.09 0.03 -0.09 -0.04 1.46 1.27 1pmsA4 LYS 510 HG3 -0.21 -0.08 0.09 -0.04 1.46 1.22 1pmsA4 LYS 510 HD2 -0.49 0.03 -0.51 -0.04 1.69 0.67 1pmsA4 LYS 510 HD3 -0.18 -0.00 -0.13 -0.04 1.68 1.33 1pmsA4 LYS 510 HE2 -0.18 -0.02 -0.05 -0.04 2.99 2.71 1pmsA4 LYS 510 HE3 -0.15 0.02 -0.01 -0.04 2.99 2.80 1pmsA4 PHE 511 H 0.06 0.65 0.26 -0.55 8.34 8.76 1pmsA4 PHE 511 HA -0.44 0.17 0.84 -0.75 4.62 4.44 1pmsA4 PHE 511 HB2 -0.09 0.01 -0.08 -0.04 3.15 2.95 1pmsA4 PHE 511 HB3 -0.10 -0.01 -0.04 -0.04 3.06 2.87 1pmsA4 PHE 511 HD2 -0.07 -0.05 -0.21 -0.04 7.28 6.91 1pmsA4 PHE 511 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.21 1pmsA4 PHE 511 HZ -0.03 0.01 -0.05 -0.04 7.32 7.22 1pmsA4 PHE 512 H -0.06 0.15 0.12 -0.55 8.34 8.00 1pmsA4 PHE 512 HA 0.06 0.17 0.83 -0.75 4.62 4.92 1pmsA4 PHE 512 HB2 0.06 -0.05 0.21 -0.04 3.15 3.33 1pmsA4 PHE 512 HB3 0.03 0.07 0.08 -0.04 3.06 3.20 1pmsA4 PHE 512 HD2 0.05 0.02 0.01 -0.04 7.28 7.32 1pmsA4 PHE 512 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1pmsA4 PHE 512 HZ -0.01 0.01 -0.04 -0.04 7.32 7.23 1pmsA4 MET 513 H 0.11 0.38 0.03 -0.55 8.47 8.44 1pmsA4 MET 513 HA 0.05 0.12 0.68 -0.75 4.52 4.61 1pmsA4 MET 513 HB2 0.03 -0.14 -0.20 -0.04 2.15 1.80 1pmsA4 MET 513 HB3 -0.03 -0.06 -0.24 -0.04 2.03 1.66 1pmsA4 MET 513 HG2 -0.01 -0.01 -0.11 -0.04 2.63 2.47 1pmsA4 MET 513 HG3 -0.03 -0.04 -0.15 -0.04 2.56 2.30 1pmsA4 MET 513 HE3 -0.02 -0.00 -0.23 -0.04 2.10 1.81 1pmsA4 ARG 514 H 0.08 0.03 -0.25 -0.55 8.46 7.78 1pmsA4 ARG 514 HA -0.02 0.29 0.92 -0.75 4.34 4.78 1pmsA4 ARG 514 HB2 0.01 -0.05 -0.00 -0.04 1.90 1.82 1pmsA4 ARG 514 HB3 -0.02 0.08 0.07 -0.04 1.80 1.89 1pmsA4 ARG 514 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 1pmsA4 ARG 514 HG3 -0.03 0.12 -0.53 -0.04 1.67 1.19 1pmsA4 ARG 514 HD2 0.16 -0.29 -0.21 -0.04 3.22 2.83 1pmsA4 ARG 514 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1pmsA4 LYS 515 H 0.05 -0.04 0.08 -0.55 8.42 7.96 1pmsA4 LYS 515 HA 0.01 0.31 0.84 -0.75 4.32 4.72 1pmsA4 LYS 515 HB2 0.02 -0.01 0.24 -0.04 1.87 2.08 1pmsA4 LYS 515 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 1pmsA4 LYS 515 HG2 0.08 0.01 0.01 -0.04 1.46 1.51 1pmsA4 LYS 515 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 1pmsA4 LYS 515 HD2 -0.00 0.07 0.01 -0.04 1.69 1.73 1pmsA4 LYS 515 HD3 0.03 -0.11 0.02 -0.04 1.68 1.58 1pmsA4 LYS 515 HE2 0.19 -0.11 -0.04 -0.04 2.99 2.99 1pmsA4 LYS 515 HE3 0.21 0.02 0.06 -0.04 2.99 3.24 1pmsA4 VAL 516 H 0.02 0.11 -0.55 -0.55 8.24 7.27 1pmsA4 VAL 516 HA 0.02 0.34 0.97 -0.75 4.13 4.70 1pmsA4 VAL 516 HB 0.02 -0.03 -0.10 -0.04 2.12 1.96 1pmsA4 VAL 516 HG13 0.04 0.06 -0.21 -0.04 0.97 0.81 1pmsA4 VAL 516 HG23 0.03 -0.04 -0.10 -0.04 0.95 0.81 1pmsA4 GLN 517 H 0.02 0.21 0.23 -0.55 8.47 8.38 1pmsA4 GLN 517 HA -0.01 0.16 0.76 -0.75 4.36 4.53 1pmsA4 GLN 517 HB2 0.00 -0.02 0.00 -0.04 2.15 2.09 1pmsA4 GLN 517 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1pmsA4 GLN 517 HG2 -0.05 0.04 -0.09 -0.04 2.40 2.26 1pmsA4 GLN 517 HG3 -0.02 -0.01 -0.90 -0.04 2.39 1.41 1pmsA4 GLN 517 HE21 -0.05 0.05 -0.08 -0.04 6.97 6.85 1pmsA4 GLN 517 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.54 1pmsA4 ILE 518 H 0.02 0.16 0.09 -0.55 8.25 7.97 1pmsA4 ILE 518 HA 0.13 0.06 0.52 -0.75 4.18 4.13 1pmsA4 ILE 518 HB 0.09 0.01 0.03 -0.04 1.89 1.98 1pmsA4 ILE 518 HG12 0.21 -0.03 -0.27 -0.04 1.49 1.36 1pmsA4 ILE 518 HG13 0.27 -0.03 -0.13 -0.04 1.21 1.28 1pmsA4 ILE 518 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 1pmsA4 ILE 518 HD13 -0.37 0.05 -0.03 -0.04 0.88 0.49 1pmsA4 ASN 519 H 0.13 0.17 -0.10 -0.55 8.53 8.19 1pmsA4 ASN 519 HA 0.07 0.17 0.89 -0.75 4.76 5.13 1pmsA4 ASN 519 HB2 0.04 0.36 0.28 -0.04 2.88 3.53 1pmsA4 ASN 519 HB3 0.03 -0.05 0.04 -0.04 2.79 2.76 1pmsA4 ASN 519 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1pmsA4 ASN 519 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 1pmsA4 ASP 520 H 0.13 0.25 -0.00 -0.55 8.40 8.22 1pmsA4 ASP 520 HA -0.02 0.09 0.72 -0.75 4.63 4.67 1pmsA4 ASP 520 HB2 0.52 -0.01 0.06 -0.04 2.71 3.24 1pmsA4 ASP 520 HB3 0.14 0.02 0.20 -0.04 2.70 3.03 1pmsA4 LYS 521 H -0.04 0.41 -0.24 -0.55 8.42 8.00 1pmsA4 LYS 521 HA -0.08 0.11 0.69 -0.75 4.32 4.29 1pmsA4 LYS 521 HB2 -0.02 0.06 -0.21 -0.04 1.87 1.66 1pmsA4 LYS 521 HB3 -0.02 0.02 0.04 -0.04 1.79 1.78 1pmsA4 LYS 521 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.39 1pmsA4 LYS 521 HG3 -0.05 -0.05 -0.17 -0.04 1.46 1.15 1pmsA4 LYS 521 HD2 -0.07 -0.11 -0.05 -0.04 1.69 1.42 1pmsA4 LYS 521 HD3 -0.05 0.11 0.10 -0.04 1.68 1.80 1pmsA4 LYS 521 HE2 -0.03 0.02 0.00 -0.04 2.99 2.95 1pmsA4 LYS 521 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1pmsA4 ASP 522 H -0.15 0.18 -0.12 -0.55 8.40 7.75 1pmsA4 ASP 522 HA -0.10 0.22 0.76 -0.75 4.63 4.75 1pmsA4 ASP 522 HB2 -0.16 -0.09 0.06 -0.04 2.71 2.48 1pmsA4 ASP 522 HB3 -0.11 0.06 0.04 -0.04 2.70 2.65 1pmsA4 ASP 523 H -0.13 0.13 -0.05 -0.55 8.40 7.81 1pmsA4 ASP 523 HA -0.32 0.01 0.38 -0.75 4.63 3.94 1pmsA4 ASP 523 HB2 -0.10 0.01 0.08 -0.04 2.71 2.66 1pmsA4 ASP 523 HB3 -0.13 0.02 -0.04 -0.04 2.70 2.51 1pmsA4 THR 524 H -0.32 0.22 0.20 -0.55 8.28 7.83 1pmsA4 THR 524 HA -0.09 0.13 0.58 -0.75 4.39 4.26 1pmsA4 THR 524 HB -0.06 -0.10 0.02 -0.04 4.32 4.14 1pmsA4 THR 524 HG23 -0.10 0.11 -0.12 -0.04 1.22 1.08 1pmsA4 SER 525 H -0.04 0.22 0.13 -0.55 8.46 8.23 1pmsA4 SER 525 HA 0.00 0.09 0.39 -0.75 4.49 4.22 1pmsA4 SER 525 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1pmsA4 SER 525 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 1pmsA4 GLU 526 H -0.00 -0.14 -0.63 -0.55 8.60 7.28 1pmsA4 GLU 526 HA 0.06 0.20 0.85 -0.75 4.29 4.66 1pmsA4 GLU 526 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 1pmsA4 GLU 526 HB3 0.04 0.04 0.08 -0.04 1.99 2.10 1pmsA4 GLU 526 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 1pmsA4 GLU 526 HG3 0.01 -0.17 -0.27 -0.04 2.34 1.87 1pmsA4 TYR 527 H -0.01 -0.13 -0.20 -0.55 8.29 7.40 1pmsA4 TYR 527 HA -0.07 -0.07 0.42 -0.75 4.56 4.09 1pmsA4 TYR 527 HB2 -0.01 0.08 -0.56 -0.04 3.06 2.53 1pmsA4 TYR 527 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 1pmsA4 TYR 527 HD2 -0.13 0.11 -0.01 -0.04 7.15 7.08 1pmsA4 TYR 527 HE2 -0.09 -0.01 0.00 -0.04 6.85 6.71 1pmsA4 LYS 528 H -0.11 0.10 0.13 -0.55 8.42 7.98 1pmsA4 LYS 528 HA 0.06 0.26 0.85 -0.75 4.32 4.74 1pmsA4 LYS 528 HB2 -0.12 0.09 -0.02 -0.04 1.87 1.78 1pmsA4 LYS 528 HB3 -0.15 -0.11 0.02 -0.04 1.79 1.51 1pmsA4 LYS 528 HG2 -0.08 -0.02 -0.01 -0.04 1.46 1.30 1pmsA4 LYS 528 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 1pmsA4 LYS 528 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 1pmsA4 LYS 528 HD3 -0.05 -0.02 -0.26 -0.04 1.68 1.30 1pmsA4 LYS 528 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.83 1pmsA4 LYS 528 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1pmsA4 HIS 529 H -0.01 0.10 0.09 -0.55 8.41 8.04 1pmsA4 HIS 529 HA -0.14 0.18 0.67 -0.75 4.63 4.59 1pmsA4 HIS 529 HB2 -0.06 -0.02 -0.02 -0.04 3.26 3.13 1pmsA4 HIS 529 HB3 -0.06 -0.02 0.23 -0.04 3.20 3.31 1pmsA4 HIS 529 HD2 -0.03 -0.07 0.06 -0.04 6.97 6.89 1pmsA4 HIS 529 HE1 -0.05 0.01 -0.07 -0.04 7.75 7.60 1pmsA4 ALA 530 H -0.27 0.05 0.03 -0.55 8.40 7.66 1pmsA4 ALA 530 HA -0.23 0.13 1.02 -0.75 4.34 4.50 1pmsA4 ALA 530 HB3 -0.20 0.02 0.28 -0.04 1.41 1.47 1pmsA4 PHE 531 H -0.37 0.53 0.38 -0.55 8.34 8.32 1pmsA4 PHE 531 HA -0.15 0.15 0.69 -0.75 4.62 4.57 1pmsA4 PHE 531 HB2 -0.70 -0.03 -0.02 -0.04 3.15 2.36 1pmsA4 PHE 531 HB3 -0.09 -0.07 -0.06 -0.04 3.06 2.80 1pmsA4 PHE 531 HD2 -0.18 -0.10 -0.18 -0.04 7.28 6.77 1pmsA4 PHE 531 HE2 -0.00 -0.08 -0.30 -0.04 7.38 6.95 1pmsA4 PHE 531 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 1pmsA4 GLU 532 H 0.11 0.43 0.13 -0.55 8.60 8.72 1pmsA4 GLU 532 HA 0.06 0.11 1.03 -0.75 4.29 4.73 1pmsA4 GLU 532 HB2 -0.02 -0.01 -0.04 -0.04 2.09 1.97 1pmsA4 GLU 532 HB3 0.00 0.10 0.21 -0.04 1.99 2.26 1pmsA4 GLU 532 HG2 0.03 -0.02 -0.22 -0.04 2.34 2.09 1pmsA4 GLU 532 HG3 0.02 0.02 -0.14 -0.04 2.34 2.20 1pmsA4 ILE 533 H 0.20 0.44 0.00 -0.55 8.25 8.34 1pmsA4 ILE 533 HA 0.09 0.41 0.91 -0.75 4.18 4.85 1pmsA4 ILE 533 HB 0.15 0.33 0.16 -0.04 1.89 2.49 1pmsA4 ILE 533 HG12 0.11 0.02 -0.78 -0.04 1.49 0.79 1pmsA4 ILE 533 HG13 0.32 -0.15 -0.14 -0.04 1.21 1.19 1pmsA4 ILE 533 HG23 0.03 -0.06 -0.15 -0.04 0.93 0.71 1pmsA4 ILE 533 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 1pmsA4 ILE 534 H 0.03 0.30 0.32 -0.55 8.25 8.36 1pmsA4 ILE 534 HA 0.01 -0.02 1.04 -0.75 4.18 4.46 1pmsA4 ILE 534 HB 0.02 -0.01 0.06 -0.04 1.89 1.91 1pmsA4 ILE 534 HG12 0.01 0.03 0.03 -0.04 1.49 1.52 1pmsA4 ILE 534 HG13 0.02 0.07 -0.62 -0.04 1.21 0.64 1pmsA4 ILE 534 HG23 0.01 0.05 0.04 -0.04 0.93 0.99 1pmsA4 ILE 534 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1pmsA4 LEU 535 H 0.01 0.40 0.12 -0.55 8.37 8.36 1pmsA4 LEU 535 HA 0.04 0.22 0.69 -0.75 4.35 4.55 1pmsA4 LEU 535 HB2 0.03 -0.19 0.13 -0.04 1.64 1.57 1pmsA4 LEU 535 HB3 0.06 -0.04 0.15 -0.04 1.64 1.77 1pmsA4 LEU 535 HG 0.01 -0.04 -0.21 -0.04 1.64 1.36 1pmsA4 LEU 535 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1pmsA4 LEU 535 HD23 0.12 0.03 -0.00 -0.04 0.89 1.00 1pmsA4 LYS 536 H 0.04 0.18 0.18 -0.55 8.42 8.26 1pmsA4 LYS 536 HA 0.02 0.26 0.80 -0.75 4.32 4.64 1pmsA4 LYS 536 HB2 0.02 0.01 0.19 -0.04 1.87 2.05 1pmsA4 LYS 536 HB3 0.01 0.06 0.12 -0.04 1.79 1.93 1pmsA4 LYS 536 HG2 0.02 0.24 0.17 -0.04 1.46 1.86 1pmsA4 LYS 536 HG3 0.03 -0.12 0.14 -0.04 1.46 1.47 1pmsA4 LYS 536 HD2 0.02 -0.06 0.08 -0.04 1.69 1.68 1pmsA4 LYS 536 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 1pmsA4 LYS 536 HE2 0.01 0.36 0.14 -0.04 2.99 3.47 1pmsA4 LYS 536 HE3 0.01 -0.05 0.08 -0.04 2.99 2.99 1pmsA4 ASP 537 H 0.04 -0.16 -0.40 -0.55 8.40 7.33 1pmsA4 ASP 537 HA 0.03 0.27 0.90 -0.75 4.63 5.07 1pmsA4 ASP 537 HB2 0.05 -0.07 0.03 -0.04 2.71 2.69 1pmsA4 ASP 537 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 1pmsA4 GLY 538 H 0.03 -0.24 0.09 -0.55 8.43 7.77 1pmsA4 GLY 538 HA2 0.02 0.11 0.25 -0.51 4.01 3.87 1pmsA4 GLY 538 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 1pmsA4 ASN 539 H 0.02 -0.13 0.20 -0.55 8.53 8.08 1pmsA4 ASN 539 HA 0.01 0.31 0.91 -0.75 4.76 5.23 1pmsA4 ASN 539 HB2 0.03 -0.12 0.01 -0.04 2.88 2.76 1pmsA4 ASN 539 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 1pmsA4 ASN 539 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 1pmsA4 ASN 539 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1pmsA4 SER 540 H -0.03 0.26 0.15 -0.55 8.46 8.28 1pmsA4 SER 540 HA -0.01 -0.00 0.96 -0.75 4.49 4.69 1pmsA4 SER 540 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 1pmsA4 SER 540 HB3 0.00 0.12 0.09 -0.04 3.93 4.09 1pmsA4 VAL 541 H -0.01 0.22 -0.29 -0.55 8.24 7.61 1pmsA4 VAL 541 HA -0.13 0.16 0.60 -0.75 4.13 4.01 1pmsA4 VAL 541 HB -0.02 -0.07 -0.07 -0.04 2.12 1.92 1pmsA4 VAL 541 HG13 -0.10 0.00 -0.14 -0.04 0.97 0.70 1pmsA4 VAL 541 HG23 -0.21 0.01 -0.19 -0.04 0.95 0.51 1pmsA4 ILE 542 H 0.01 0.40 -0.02 -0.55 8.25 8.09 1pmsA4 ILE 542 HA 0.17 0.06 0.98 -0.75 4.18 4.63 1pmsA4 ILE 542 HB 0.01 0.02 0.12 -0.04 1.89 2.00 1pmsA4 ILE 542 HG12 0.04 -0.11 -0.03 -0.04 1.49 1.34 1pmsA4 ILE 542 HG13 0.01 0.02 -0.12 -0.04 1.21 1.09 1pmsA4 ILE 542 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.83 1pmsA4 ILE 542 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1pmsA4 PHE 543 H -0.04 0.31 0.33 -0.55 8.34 8.39 1pmsA4 PHE 543 HA -0.07 0.03 1.04 -0.75 4.62 4.86 1pmsA4 PHE 543 HB2 -0.15 -0.04 0.12 -0.04 3.15 3.04 1pmsA4 PHE 543 HB3 -0.10 0.02 -0.15 -0.04 3.06 2.78 1pmsA4 PHE 543 HD2 -0.09 -0.02 -0.12 -0.04 7.28 7.02 1pmsA4 PHE 543 HE2 0.11 -0.04 -0.11 -0.04 7.38 7.30 1pmsA4 PHE 543 HZ 0.02 -0.00 -0.21 -0.04 7.32 7.09 1pmsA4 SER 544 H 0.02 0.39 0.29 -0.55 8.46 8.60 1pmsA4 SER 544 HA -0.17 0.07 0.84 -0.75 4.49 4.47 1pmsA4 SER 544 HB2 -0.09 -0.01 -0.28 -0.04 3.95 3.53 1pmsA4 SER 544 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 1pmsA4 ALA 545 H -0.01 0.18 0.22 -0.55 8.40 8.24 1pmsA4 ALA 545 HA -0.08 0.09 0.64 -0.75 4.34 4.23 1pmsA4 ALA 545 HB3 0.06 0.06 -0.19 -0.04 1.41 1.30 1pmsA4 LYS 546 H -0.04 0.20 0.07 -0.55 8.42 8.09 1pmsA4 LYS 546 HA -0.04 0.16 0.52 -0.75 4.32 4.22 1pmsA4 LYS 546 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1pmsA4 LYS 546 HB3 -0.04 0.03 0.23 -0.04 1.79 1.98 1pmsA4 LYS 546 HG2 -0.07 -0.03 -0.06 -0.04 1.46 1.26 1pmsA4 LYS 546 HG3 -0.08 0.02 0.00 -0.04 1.46 1.36 1pmsA4 LYS 546 HD2 -0.05 0.05 0.00 -0.04 1.69 1.65 1pmsA4 LYS 546 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.55 1pmsA4 LYS 546 HE2 -0.05 0.01 0.02 -0.04 2.99 2.92 1pmsA4 LYS 546 HE3 -0.04 -0.01 0.06 -0.04 2.99 2.96 1pmsA4 SER 547 H 0.01 0.49 -0.68 -0.55 8.46 7.73 1pmsA4 SER 547 HA -0.00 0.17 0.42 -0.75 4.49 4.32 1pmsA4 SER 547 HB2 0.04 -0.02 -0.38 -0.04 3.95 3.55 1pmsA4 SER 547 HB3 0.05 -0.32 0.07 -0.04 3.93 3.69 1pmsA4 ALA 548 H 0.03 0.19 0.20 -0.55 8.40 8.27 1pmsA4 ALA 548 HA 0.09 0.26 0.79 -0.75 4.34 4.71 1pmsA4 ALA 548 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1pmsA4 GLU 549 H 0.06 0.10 0.13 -0.55 8.60 8.34 1pmsA4 GLU 549 HA 0.08 0.18 0.52 -0.75 4.29 4.32 1pmsA4 GLU 549 HB2 0.05 -0.04 0.14 -0.04 2.09 2.21 1pmsA4 GLU 549 HB3 0.06 0.08 -0.03 -0.04 1.99 2.06 1pmsA4 GLU 549 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1pmsA4 GLU 549 HG3 0.04 -0.02 0.00 -0.04 2.34 2.33 1pmsA4 GLU 550 H 0.10 -0.00 -0.34 -0.55 8.60 7.81 1pmsA4 GLU 550 HA 0.25 0.18 0.52 -0.75 4.29 4.49 1pmsA4 GLU 550 HB2 0.10 -0.07 -0.09 -0.04 2.09 1.99 1pmsA4 GLU 550 HB3 0.16 0.11 0.04 -0.04 1.99 2.26 1pmsA4 GLU 550 HG2 0.18 0.09 0.00 -0.04 2.34 2.56 1pmsA4 GLU 550 HG3 0.10 -0.08 -0.04 -0.04 2.34 2.28 1pmsA4 LYS 551 H 0.15 0.19 -0.42 -0.55 8.42 7.78 1pmsA4 LYS 551 HA 0.22 -0.03 0.59 -0.75 4.32 4.34 1pmsA4 LYS 551 HB2 0.29 0.04 0.15 -0.04 1.87 2.31 1pmsA4 LYS 551 HB3 0.12 0.09 0.31 -0.04 1.79 2.27 1pmsA4 LYS 551 HG2 0.15 -0.10 0.26 -0.04 1.46 1.73 1pmsA4 LYS 551 HG3 0.28 -0.02 0.09 -0.04 1.46 1.77 1pmsA4 LYS 551 HD2 0.11 0.19 0.25 -0.04 1.69 2.20 1pmsA4 LYS 551 HD3 0.16 -0.13 0.20 -0.04 1.68 1.87 1pmsA4 LYS 551 HE2 0.20 -0.07 -0.06 -0.04 2.99 3.02 1pmsA4 LYS 551 HE3 -0.12 0.12 -0.18 -0.04 2.99 2.77 1pmsA4 ASN 552 H 0.21 0.37 -0.18 -0.55 8.53 8.38 1pmsA4 ASN 552 HA -0.02 0.08 0.49 -0.75 4.76 4.55 1pmsA4 ASN 552 HB2 0.21 0.04 0.09 -0.04 2.88 3.18 1pmsA4 ASN 552 HB3 0.11 0.06 0.07 -0.04 2.79 2.99 1pmsA4 ASN 552 HD21 0.18 0.02 0.02 -0.04 7.03 7.20 1pmsA4 ASN 552 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1pmsA4 ASN 553 H 0.19 0.05 -0.82 -0.55 8.53 7.41 1pmsA4 ASN 553 HA 0.01 0.11 0.52 -0.75 4.76 4.64 1pmsA4 ASN 553 HB2 0.08 0.21 0.17 -0.04 2.88 3.30 1pmsA4 ASN 553 HB3 0.30 -0.03 0.22 -0.04 2.79 3.23 1pmsA4 ASN 553 HD21 -0.09 -0.01 0.07 -0.04 7.03 6.95 1pmsA4 ASN 553 HD22 -0.22 0.10 0.02 -0.04 7.74 7.59 1pmsA4 TRP 554 H 0.62 0.39 -0.07 -0.55 7.97 8.36 1pmsA4 TRP 554 HA -0.01 0.08 0.34 -0.75 4.62 4.27 1pmsA4 TRP 554 HB2 0.36 0.03 0.05 -0.04 3.23 3.62 1pmsA4 TRP 554 HB3 -0.00 -0.01 -0.10 -0.04 3.23 3.08 1pmsA4 TRP 554 HD1 0.08 0.23 0.15 -0.04 7.22 7.64 1pmsA4 TRP 554 HE1 0.05 -0.03 -0.12 -0.04 10.20 10.06 1pmsA4 TRP 554 HE3 -0.14 0.00 -0.14 -0.04 7.59 7.28 1pmsA4 TRP 554 HZ2 0.07 -0.08 -0.41 -0.04 7.44 6.98 1pmsA4 TRP 554 HZ3 -0.01 -0.01 -0.16 -0.04 7.13 6.91 1pmsA4 TRP 554 HH2 0.05 0.01 -0.86 -0.04 7.19 6.35 1pmsA4 MET 555 H 0.13 0.29 -0.38 -0.55 8.47 7.97 1pmsA4 MET 555 HA -0.01 -0.02 0.27 -0.75 4.52 4.01 1pmsA4 MET 555 HB2 -1.97 -0.04 0.01 -0.04 2.15 0.12 1pmsA4 MET 555 HB3 -0.76 0.09 0.11 -0.04 2.03 1.44 1pmsA4 MET 555 HG2 -0.39 -0.08 -0.27 -0.04 2.63 1.85 1pmsA4 MET 555 HG3 -1.29 -0.02 -0.10 -0.04 2.56 1.11 1pmsA4 MET 555 HE3 -0.04 -0.02 -0.11 -0.04 2.10 1.88 1pmsA4 ALA 556 H -0.08 0.39 -0.49 -0.55 8.40 7.67 1pmsA4 ALA 556 HA -0.05 0.01 0.46 -0.75 4.34 4.01 1pmsA4 ALA 556 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1pmsA4 ALA 557 H -0.07 0.52 -0.15 -0.55 8.40 8.15 1pmsA4 ALA 557 HA -0.08 0.01 0.34 -0.75 4.34 3.86 1pmsA4 ALA 557 HB3 -0.20 0.01 0.02 -0.04 1.41 1.20 1pmsA4 LEU 558 H -0.02 0.25 -1.01 -0.55 8.37 7.04 1pmsA4 LEU 558 HA -0.03 0.16 0.60 -0.75 4.35 4.32 1pmsA4 LEU 558 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1pmsA4 LEU 558 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 1pmsA4 LEU 558 HG 0.03 0.28 -0.09 -0.04 1.64 1.82 1pmsA4 LEU 558 HD13 0.16 -0.06 -0.21 -0.04 0.93 0.78 1pmsA4 LEU 558 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 1pmsA4 ILE 559 H -0.02 0.38 0.15 -0.55 8.25 8.21 1pmsA4 ILE 559 HA -0.07 0.03 0.42 -0.75 4.18 3.80 1pmsA4 ILE 559 HB 0.00 0.08 0.19 -0.04 1.89 2.12 1pmsA4 ILE 559 HG12 -0.01 0.01 0.08 -0.04 1.49 1.54 1pmsA4 ILE 559 HG13 -0.06 0.03 0.09 -0.04 1.21 1.22 1pmsA4 ILE 559 HG23 0.07 0.00 -0.06 -0.04 0.93 0.90 1pmsA4 ILE 559 HD13 -0.03 0.01 0.09 -0.04 0.88 0.91 1pmsA4 SER 560 H 0.01 0.27 -0.86 -0.55 8.46 7.33 1pmsA4 SER 560 HA 0.16 0.00 0.41 -0.75 4.49 4.30 1pmsA4 SER 560 HB2 0.01 -0.06 -0.04 -0.04 3.95 3.82 1pmsA4 SER 560 HB3 0.01 0.05 -0.02 -0.04 3.93 3.92 1pmsA4 LEU 561 H -0.00 0.40 -0.15 -0.55 8.37 8.07 1pmsA4 LEU 561 HA 0.02 -0.04 0.36 -0.75 4.35 3.93 1pmsA4 LEU 561 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 1pmsA4 LEU 561 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.50 1pmsA4 LEU 561 HG -0.08 0.09 -0.09 -0.04 1.64 1.51 1pmsA4 LEU 561 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 1pmsA4 LEU 561 HD23 -0.04 0.05 -0.03 -0.04 0.89 0.84 1pmsA4 GLN 562 H -0.03 0.39 -0.22 -0.55 8.47 8.06 1pmsA4 GLN 562 HA -0.06 0.06 0.29 -0.75 4.36 3.89 1pmsA4 GLN 562 HB2 -0.10 -0.01 0.08 -0.04 2.15 2.07 1pmsA4 GLN 562 HB3 -0.24 0.08 0.12 -0.04 2.02 1.93 1pmsA4 GLN 562 HG2 -0.24 0.06 -0.31 -0.04 2.40 1.87 1pmsA4 GLN 562 HG3 -0.12 0.00 -0.01 -0.04 2.39 2.22 1pmsA4 GLN 562 HE21 -0.10 0.01 -0.04 -0.04 6.97 6.80 1pmsA4 GLN 562 HE22 -0.13 -0.04 -0.01 -0.04 7.69 7.47 1pmsA4 TYR 563 H -0.04 0.26 -0.44 -0.55 8.29 7.52 1pmsA4 TYR 563 HA -0.00 -0.03 0.36 -0.75 4.56 4.13 1pmsA4 TYR 563 HB2 -0.01 0.08 0.12 -0.04 3.06 3.21 1pmsA4 TYR 563 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.88 1pmsA4 TYR 563 HD2 -0.01 0.10 0.09 -0.04 7.15 7.29 1pmsA4 TYR 563 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.75 1pmsA4 ARG 564 H 0.15 0.08 -0.17 -0.55 8.46 7.97 1pmsA4 ARG 564 HA 0.04 0.17 0.49 -0.75 4.34 4.28 1pmsA4 ARG 564 HB2 0.04 -0.04 0.03 -0.04 1.90 1.89 1pmsA4 ARG 564 HB3 0.05 0.14 0.09 -0.04 1.80 2.04 1pmsA4 ARG 564 HG2 0.09 -0.06 -0.02 -0.04 1.67 1.64 1pmsA4 ARG 564 HG3 0.03 -0.01 -0.00 -0.04 1.67 1.65 1pmsA4 ARG 564 HD2 0.17 0.01 -0.50 -0.04 3.22 2.86 1pmsA4 ARG 564 HD3 0.06 -0.04 -0.09 -0.04 3.22 3.11 1pmsA4 SER 565 H 0.04 0.11 0.05 -0.55 8.46 8.11 1pmsA4 SER 565 HA 0.02 0.18 0.48 -0.75 4.49 4.42 1pmsA4 SER 565 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1pmsA4 SER 565 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95