============================================================================= 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 1.040 100.128 -1.705 5.587 -99.200 -91.000 TRP6 19 1.020 102.312 -1.605 6.567 -99.200 -91.000 PHE 31 1.000 99.055 3.991 12.936 -99.200 -91.000 HIS 44 0.900 109.354 0.681 -12.886 -99.200 -91.000 HIS 47 0.900 100.753 -1.223 -4.915 -99.200 -91.000 PHE 49 1.000 103.788 -3.391 -0.024 -99.200 -91.000 PHE 51 1.000 107.963 -3.447 11.405 -99.200 -91.000 HIS 62 0.900 106.537 -2.777 -15.889 -99.200 -91.000 TYR 75 0.840 103.058 -10.020 -11.689 -99.200 -91.000 PHE 81 1.000 117.310 -3.724 0.670 -99.200 -91.000 PHE 82 1.000 116.264 -5.813 8.556 -99.200 -91.000 TYR 97 0.840 110.946 21.675 -2.324 -99.200 -91.000 HIS 99 0.900 107.086 16.118 -5.970 -99.200 -91.000 PHE 101 1.000 110.879 13.213 0.802 -99.200 -91.000 PHE 113 1.000 111.969 7.288 0.249 -99.200 -91.000 TRP 124 1.040 105.879 6.342 1.792 -99.200 -91.000 TRP6 124 1.020 106.159 3.972 1.901 -99.200 -91.000 TYR 133 0.840 111.519 7.077 18.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmsA5 SER 431 HA -0.01 -0.07 0.22 -0.75 4.49 3.87 1pmsA5 SER 431 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1pmsA5 SER 431 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 1pmsA5 LYS 432 H -0.01 0.19 0.09 -0.55 8.42 8.13 1pmsA5 LYS 432 HA -0.01 0.21 0.74 -0.75 4.32 4.51 1pmsA5 LYS 432 HB2 -0.01 0.00 0.20 -0.04 1.87 2.01 1pmsA5 LYS 432 HB3 -0.01 0.08 0.08 -0.04 1.79 1.90 1pmsA5 LYS 432 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1pmsA5 LYS 432 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1pmsA5 LYS 432 HD2 -0.01 0.04 0.03 -0.04 1.69 1.72 1pmsA5 LYS 432 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1pmsA5 LYS 432 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1pmsA5 LYS 432 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1pmsA5 GLN 433 H -0.02 0.15 -0.42 -0.55 8.47 7.63 1pmsA5 GLN 433 HA -0.03 0.16 0.66 -0.75 4.36 4.40 1pmsA5 GLN 433 HB2 -0.03 0.08 0.02 -0.04 2.15 2.18 1pmsA5 GLN 433 HB3 -0.04 -0.06 0.14 -0.04 2.02 2.02 1pmsA5 GLN 433 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 1pmsA5 GLN 433 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 1pmsA5 GLN 433 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1pmsA5 GLN 433 HE22 -0.03 0.02 0.01 -0.04 7.69 7.66 1pmsA5 LEU 434 H -0.02 0.30 -0.84 -0.55 8.37 7.26 1pmsA5 LEU 434 HA -0.03 0.09 0.33 -0.75 4.35 3.98 1pmsA5 LEU 434 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.60 1pmsA5 LEU 434 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 1pmsA5 LEU 434 HG -0.02 0.02 0.04 -0.04 1.64 1.64 1pmsA5 LEU 434 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1pmsA5 LEU 434 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1pmsA5 ALA 435 H -0.03 0.15 -0.40 -0.55 8.40 7.57 1pmsA5 ALA 435 HA -0.03 0.16 0.61 -0.75 4.34 4.33 1pmsA5 ALA 435 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1pmsA5 ILE 436 H -0.05 0.09 -0.19 -0.55 8.25 7.55 1pmsA5 ILE 436 HA -0.09 0.08 0.49 -0.75 4.18 3.91 1pmsA5 ILE 436 HB -0.05 0.07 0.08 -0.04 1.89 1.94 1pmsA5 ILE 436 HG12 -0.07 0.07 0.01 -0.04 1.49 1.46 1pmsA5 ILE 436 HG13 -0.07 -0.08 -0.06 -0.04 1.21 0.96 1pmsA5 ILE 436 HG23 -0.07 0.01 0.05 -0.04 0.93 0.87 1pmsA5 ILE 436 HD13 -0.04 0.00 0.07 -0.04 0.88 0.86 1pmsA5 LYS 437 H -0.06 0.28 -0.52 -0.55 8.42 7.57 1pmsA5 LYS 437 HA -0.07 0.06 0.46 -0.75 4.32 4.02 1pmsA5 LYS 437 HB2 -0.05 0.08 0.09 -0.04 1.87 1.95 1pmsA5 LYS 437 HB3 -0.05 0.02 -0.08 -0.04 1.79 1.64 1pmsA5 LYS 437 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.35 1pmsA5 LYS 437 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.38 1pmsA5 LYS 437 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 1pmsA5 LYS 437 HD3 -0.05 0.08 -0.12 -0.04 1.68 1.56 1pmsA5 LYS 437 HE2 -0.03 -0.17 -0.25 -0.04 2.99 2.50 1pmsA5 LYS 437 HE3 -0.03 0.04 -0.13 -0.04 2.99 2.83 1pmsA5 LYS 438 H -0.08 0.25 -0.32 -0.55 8.42 7.71 1pmsA5 LYS 438 HA -0.10 0.08 0.38 -0.75 4.32 3.91 1pmsA5 LYS 438 HB2 -0.09 0.12 0.16 -0.04 1.87 2.02 1pmsA5 LYS 438 HB3 -0.13 0.00 -0.05 -0.04 1.79 1.57 1pmsA5 LYS 438 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.34 1pmsA5 LYS 438 HG3 -0.06 0.10 0.08 -0.04 1.46 1.53 1pmsA5 LYS 438 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 1pmsA5 LYS 438 HD3 -0.10 -0.01 -0.00 -0.04 1.68 1.53 1pmsA5 LYS 438 HE2 -0.12 0.00 -0.03 -0.04 2.99 2.80 1pmsA5 LYS 438 HE3 -0.14 -0.02 -0.07 -0.04 2.99 2.72 1pmsA5 MET 439 H -0.13 0.30 -0.12 -0.55 8.47 7.98 1pmsA5 MET 439 HA -0.25 0.02 0.26 -0.75 4.52 3.79 1pmsA5 MET 439 HB2 -0.15 0.03 0.07 -0.04 2.15 2.06 1pmsA5 MET 439 HB3 -0.16 0.08 -0.00 -0.04 2.03 1.92 1pmsA5 MET 439 HG2 -0.35 -0.04 -0.01 -0.04 2.63 2.19 1pmsA5 MET 439 HG3 -0.18 -0.01 -0.03 -0.04 2.56 2.29 1pmsA5 MET 439 HE3 -0.52 -0.01 -0.17 -0.04 2.10 1.36 1pmsA5 ASN 440 H -0.14 0.28 -0.71 -0.55 8.53 7.41 1pmsA5 ASN 440 HA -0.17 0.00 0.37 -0.75 4.76 4.21 1pmsA5 ASN 440 HB2 -0.10 0.15 0.18 -0.04 2.88 3.06 1pmsA5 ASN 440 HB3 -0.09 0.04 0.08 -0.04 2.79 2.77 1pmsA5 ASN 440 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.93 1pmsA5 ASN 440 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.63 1pmsA5 GLU 441 H -0.12 0.52 0.03 -0.55 8.60 8.48 1pmsA5 GLU 441 HA -0.10 0.00 0.43 -0.75 4.29 3.86 1pmsA5 GLU 441 HB2 -0.10 0.12 0.19 -0.04 2.09 2.26 1pmsA5 GLU 441 HB3 -0.11 -0.02 0.02 -0.04 1.99 1.84 1pmsA5 GLU 441 HG2 -0.07 -0.00 0.04 -0.04 2.34 2.27 1pmsA5 GLU 441 HG3 -0.07 -0.03 0.09 -0.04 2.34 2.28 1pmsA5 ILE 442 H -0.22 0.36 -0.97 -0.55 8.25 6.88 1pmsA5 ILE 442 HA -0.27 0.08 0.54 -0.75 4.18 3.77 1pmsA5 ILE 442 HB -0.35 0.15 0.12 -0.04 1.89 1.77 1pmsA5 ILE 442 HG12 -0.28 -0.01 -0.14 -0.04 1.49 1.01 1pmsA5 ILE 442 HG13 -0.22 0.21 -0.34 -0.04 1.21 0.83 1pmsA5 ILE 442 HG23 -0.62 -0.03 -0.17 -0.04 0.93 0.07 1pmsA5 ILE 442 HD13 -0.25 -0.06 -0.33 -0.04 0.88 0.20 1pmsA5 GLN 443 H -0.30 0.61 0.00 -0.55 8.47 8.24 1pmsA5 GLN 443 HA -0.29 0.02 0.46 -0.75 4.36 3.79 1pmsA5 GLN 443 HB2 -0.23 0.00 -0.02 -0.04 2.15 1.85 1pmsA5 GLN 443 HB3 -0.66 -0.01 -0.00 -0.04 2.02 1.31 1pmsA5 GLN 443 HG2 -0.24 0.26 0.25 -0.04 2.40 2.62 1pmsA5 GLN 443 HG3 -0.15 -0.00 -0.27 -0.04 2.39 1.93 1pmsA5 GLN 443 HE21 -0.08 0.05 -0.11 -0.04 6.97 6.79 1pmsA5 GLN 443 HE22 -0.07 -0.06 -0.07 -0.04 7.69 7.45 1pmsA5 LYS 444 H -0.16 0.21 -0.53 -0.55 8.42 7.38 1pmsA5 LYS 444 HA -0.05 0.16 0.68 -0.75 4.32 4.35 1pmsA5 LYS 444 HB2 -0.08 0.03 0.09 -0.04 1.87 1.87 1pmsA5 LYS 444 HB3 -0.05 -0.00 -0.00 -0.04 1.79 1.70 1pmsA5 LYS 444 HG2 -0.10 0.07 -0.06 -0.04 1.46 1.33 1pmsA5 LYS 444 HG3 -0.07 -0.04 -0.09 -0.04 1.46 1.22 1pmsA5 LYS 444 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1pmsA5 LYS 444 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1pmsA5 LYS 444 HE2 -0.04 0.01 -0.10 -0.04 2.99 2.82 1pmsA5 LYS 444 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1pmsA5 ASN 445 H -0.12 0.41 -0.11 -0.55 8.53 8.16 1pmsA5 ASN 445 HA -0.04 0.05 0.40 -0.75 4.76 4.42 1pmsA5 ASN 445 HB2 -0.10 0.20 0.22 -0.04 2.88 3.16 1pmsA5 ASN 445 HB3 -0.11 0.00 0.03 -0.04 2.79 2.68 1pmsA5 ASN 445 HD21 -0.05 -0.01 0.06 -0.04 7.03 6.99 1pmsA5 ASN 445 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 1pmsA5 ILE 446 H -0.07 -0.06 -1.01 -0.55 8.25 6.56 1pmsA5 ILE 446 HA 0.07 0.25 0.72 -0.75 4.18 4.47 1pmsA5 ILE 446 HB 0.24 -0.25 0.09 -0.04 1.89 1.93 1pmsA5 ILE 446 HG12 -0.27 -0.00 -0.17 -0.04 1.49 1.01 1pmsA5 ILE 446 HG13 -0.18 -0.05 -0.07 -0.04 1.21 0.87 1pmsA5 ILE 446 HG23 0.20 0.02 -0.24 -0.04 0.93 0.88 1pmsA5 ILE 446 HD13 -0.97 -0.06 -0.12 -0.04 0.88 -0.30 1pmsA5 ASP 447 H -0.01 0.12 -0.34 -0.55 8.40 7.63 1pmsA5 ASP 447 HA 0.02 0.04 0.40 -0.75 4.63 4.33 1pmsA5 ASP 447 HB2 0.06 -0.03 -0.47 -0.04 2.71 2.23 1pmsA5 ASP 447 HB3 0.09 -0.00 0.19 -0.04 2.70 2.93 1pmsA5 GLY 448 H 0.09 -0.15 -0.71 -0.55 8.43 7.12 1pmsA5 GLY 448 HA2 0.34 -0.07 0.25 -0.51 4.01 4.02 1pmsA5 GLY 448 HA3 0.21 0.20 0.78 -0.51 4.01 4.70 1pmsA5 TRP 449 H 0.31 0.08 -0.16 -0.55 7.97 7.65 1pmsA5 TRP 449 HA 0.12 0.03 0.41 -0.75 4.62 4.42 1pmsA5 TRP 449 HB2 0.47 0.11 -0.49 -0.04 3.23 3.27 1pmsA5 TRP 449 HB3 0.17 -0.14 0.40 -0.04 3.23 3.62 1pmsA5 TRP 449 HD1 0.09 0.04 0.12 -0.04 7.22 7.43 1pmsA5 TRP 449 HE1 0.03 -0.21 -0.04 -0.04 10.20 9.94 1pmsA5 TRP 449 HE3 0.29 -0.12 0.10 -0.04 7.59 7.82 1pmsA5 TRP 449 HZ2 -0.02 -0.27 -0.11 -0.04 7.44 7.00 1pmsA5 TRP 449 HZ3 0.16 -0.17 -1.00 -0.04 7.13 6.08 1pmsA5 TRP 449 HH2 0.13 -0.30 -0.03 -0.04 7.19 6.94 1pmsA5 GLU 450 H 0.25 0.11 0.07 -0.55 8.60 8.48 1pmsA5 GLU 450 HA 0.17 0.26 0.68 -0.75 4.29 4.65 1pmsA5 GLU 450 HB2 0.14 -0.02 0.09 -0.04 2.09 2.25 1pmsA5 GLU 450 HB3 0.18 0.04 -0.22 -0.04 1.99 1.95 1pmsA5 GLU 450 HG2 0.12 0.04 -0.09 -0.04 2.34 2.37 1pmsA5 GLU 450 HG3 0.13 -0.06 -0.15 -0.04 2.34 2.23 1pmsA5 GLY 451 H 0.10 -0.16 0.09 -0.55 8.43 7.92 1pmsA5 GLY 451 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1pmsA5 GLY 451 HA3 0.03 0.14 0.67 -0.51 4.01 4.35 1pmsA5 LYS 452 H 0.00 0.04 0.13 -0.55 8.42 8.04 1pmsA5 LYS 452 HA 0.08 0.06 0.55 -0.75 4.32 4.25 1pmsA5 LYS 452 HB2 0.11 0.05 -0.34 -0.04 1.87 1.64 1pmsA5 LYS 452 HB3 0.19 0.01 -0.01 -0.04 1.79 1.93 1pmsA5 LYS 452 HG2 0.11 -0.10 0.14 -0.04 1.46 1.57 1pmsA5 LYS 452 HG3 0.08 0.01 0.08 -0.04 1.46 1.59 1pmsA5 LYS 452 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.70 1pmsA5 LYS 452 HD3 0.14 0.19 -0.05 -0.04 1.68 1.92 1pmsA5 LYS 452 HE2 0.08 0.06 0.01 -0.04 2.99 3.09 1pmsA5 LYS 452 HE3 0.08 -0.06 0.02 -0.04 2.99 2.99 1pmsA5 ASP 453 H 0.15 0.11 0.07 -0.55 8.40 8.18 1pmsA5 ASP 453 HA 0.18 0.17 0.21 -0.75 4.63 4.42 1pmsA5 ASP 453 HB2 -0.02 0.05 -0.02 -0.04 2.71 2.68 1pmsA5 ASP 453 HB3 -0.04 -0.10 -0.11 -0.04 2.70 2.40 1pmsA5 ILE 454 H 0.61 0.02 0.02 -0.55 8.25 8.36 1pmsA5 ILE 454 HA 0.13 0.24 0.83 -0.75 4.18 4.63 1pmsA5 ILE 454 HB -0.07 0.02 -0.12 -0.04 1.89 1.67 1pmsA5 ILE 454 HG12 -0.08 -0.02 -0.13 -0.04 1.49 1.22 1pmsA5 ILE 454 HG13 -0.07 0.06 -0.07 -0.04 1.21 1.09 1pmsA5 ILE 454 HG23 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1pmsA5 ILE 454 HD13 -0.29 0.06 0.01 -0.04 0.88 0.61 1pmsA5 GLY 455 H 0.16 -0.01 0.09 -0.55 8.43 8.12 1pmsA5 GLY 455 HA2 -0.04 0.09 0.91 -0.51 4.01 4.47 1pmsA5 GLY 455 HA3 -0.06 0.29 0.37 -0.51 4.01 4.11 1pmsA5 GLN 456 H -0.04 0.08 0.13 -0.55 8.47 8.09 1pmsA5 GLN 456 HA -0.05 0.15 0.59 -0.75 4.36 4.29 1pmsA5 GLN 456 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1pmsA5 GLN 456 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.02 1pmsA5 GLN 456 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 1pmsA5 GLN 456 HG3 -0.01 -0.01 -0.30 -0.04 2.39 2.02 1pmsA5 GLN 456 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1pmsA5 GLN 456 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1pmsA5 CYS 457 H -0.04 -0.05 0.01 -0.55 8.50 7.87 1pmsA5 CYS 457 HA -0.01 0.25 0.85 -0.75 4.58 4.92 1pmsA5 CYS 457 HB2 0.02 0.02 -0.04 -0.04 2.97 2.93 1pmsA5 CYS 457 HB3 0.00 0.06 -0.02 -0.04 2.97 2.97 1pmsA5 CYS 458 H -0.05 0.03 0.08 -0.55 8.50 8.01 1pmsA5 CYS 458 HA 0.06 0.11 0.69 -0.75 4.58 4.69 1pmsA5 CYS 458 HB2 -0.09 -0.03 0.14 -0.04 2.97 2.95 1pmsA5 CYS 458 HB3 -0.31 0.03 0.05 -0.04 2.97 2.69 1pmsA5 ASN 459 H 0.05 0.15 -0.01 -0.55 8.53 8.17 1pmsA5 ASN 459 HA 0.32 -0.09 0.38 -0.75 4.76 4.62 1pmsA5 ASN 459 HB2 -0.55 0.03 -0.46 -0.04 2.88 1.86 1pmsA5 ASN 459 HB3 -0.14 -0.04 0.30 -0.04 2.79 2.87 1pmsA5 ASN 459 HD21 -0.76 -0.02 -0.10 -0.04 7.03 6.10 1pmsA5 ASN 459 HD22 -0.18 0.02 -0.08 -0.04 7.74 7.46 1pmsA5 GLU 460 H 0.33 0.03 0.10 -0.55 8.60 8.51 1pmsA5 GLU 460 HA 0.01 0.25 0.79 -0.75 4.29 4.59 1pmsA5 GLU 460 HB2 -0.78 0.06 0.13 -0.04 2.09 1.45 1pmsA5 GLU 460 HB3 -0.20 0.14 -0.44 -0.04 1.99 1.45 1pmsA5 GLU 460 HG2 -0.17 -0.24 -0.03 -0.04 2.34 1.86 1pmsA5 GLU 460 HG3 -0.89 -0.02 0.01 -0.04 2.34 1.41 1pmsA5 PHE 461 H -1.31 0.26 0.08 -0.55 8.34 6.81 1pmsA5 PHE 461 HA -0.57 0.16 0.44 -0.75 4.62 3.89 1pmsA5 PHE 461 HB2 -0.22 0.07 0.09 -0.04 3.15 3.05 1pmsA5 PHE 461 HB3 -0.16 -0.06 0.00 -0.04 3.06 2.81 1pmsA5 PHE 461 HD2 -0.10 0.03 -0.26 -0.04 7.28 6.91 1pmsA5 PHE 461 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.31 1pmsA5 PHE 461 HZ -0.02 0.03 -0.00 -0.04 7.32 7.28 1pmsA5 ILE 462 H -0.25 -0.02 -0.62 -0.55 8.25 6.80 1pmsA5 ILE 462 HA -0.03 0.06 0.35 -0.75 4.18 3.81 1pmsA5 ILE 462 HB -0.15 0.05 0.24 -0.04 1.89 1.99 1pmsA5 ILE 462 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 1pmsA5 ILE 462 HG13 -0.01 -0.13 0.18 -0.04 1.21 1.21 1pmsA5 ILE 462 HG23 -0.22 0.04 -0.08 -0.04 0.93 0.63 1pmsA5 ILE 462 HD13 -0.01 0.05 0.06 -0.04 0.88 0.94 1pmsA5 MET 463 H -0.67 0.33 -0.05 -0.55 8.47 7.53 1pmsA5 MET 463 HA -0.67 0.15 0.58 -0.75 4.52 3.83 1pmsA5 MET 463 HB2 -1.37 -0.09 0.05 -0.04 2.15 0.70 1pmsA5 MET 463 HB3 -2.87 -0.04 -0.10 -0.04 2.03 -1.02 1pmsA5 MET 463 HG2 -0.59 -0.05 -0.63 -0.04 2.63 1.33 1pmsA5 MET 463 HG3 -1.05 -0.10 -0.13 -0.04 2.56 1.24 1pmsA5 MET 463 HE3 -1.04 -0.06 -0.06 -0.04 2.10 0.90 1pmsA5 GLU 464 H -0.38 0.22 -0.10 -0.55 8.60 7.80 1pmsA5 GLU 464 HA 0.11 0.22 0.90 -0.75 4.29 4.77 1pmsA5 GLU 464 HB2 -0.25 -0.10 -0.03 -0.04 2.09 1.67 1pmsA5 GLU 464 HB3 0.01 -0.20 -0.12 -0.04 1.99 1.64 1pmsA5 GLU 464 HG2 -2.50 0.16 -0.13 -0.04 2.34 -0.17 1pmsA5 GLU 464 HG3 -2.10 0.22 -0.55 -0.04 2.34 -0.13 1pmsA5 GLY 465 H 0.40 0.31 0.09 -0.55 8.43 8.69 1pmsA5 GLY 465 HA2 0.19 0.11 0.52 -0.51 4.01 4.32 1pmsA5 GLY 465 HA3 0.25 -0.11 0.47 -0.51 4.01 4.11 1pmsA5 THR 466 H 0.17 0.15 0.17 -0.55 8.28 8.22 1pmsA5 THR 466 HA -0.16 0.18 0.96 -0.75 4.39 4.62 1pmsA5 THR 466 HB -0.13 -0.03 -0.10 -0.04 4.32 4.01 1pmsA5 THR 466 HG23 -0.31 0.06 -0.14 -0.04 1.22 0.79 1pmsA5 LEU 467 H -0.33 0.60 0.23 -0.55 8.37 8.33 1pmsA5 LEU 467 HA -0.27 0.02 0.66 -0.75 4.35 4.01 1pmsA5 LEU 467 HB2 -1.58 -0.03 -0.27 -0.04 1.64 -0.28 1pmsA5 LEU 467 HB3 -0.62 0.06 -0.14 -0.04 1.64 0.91 1pmsA5 LEU 467 HG -0.69 -0.01 -0.09 -0.04 1.64 0.81 1pmsA5 LEU 467 HD13 0.10 0.02 -0.29 -0.04 0.93 0.71 1pmsA5 LEU 467 HD23 -0.62 -0.01 0.01 -0.04 0.89 0.23 1pmsA5 THR 468 H -0.08 0.36 0.16 -0.55 8.28 8.18 1pmsA5 THR 468 HA -0.13 0.09 0.98 -0.75 4.39 4.57 1pmsA5 THR 468 HB -0.07 0.08 0.10 -0.04 4.32 4.39 1pmsA5 THR 468 HG23 -0.04 -0.03 -0.12 -0.04 1.22 1.00 1pmsA5 ARG 469 H -0.11 0.23 0.06 -0.55 8.46 8.09 1pmsA5 ARG 469 HA 0.03 0.21 0.90 -0.75 4.34 4.73 1pmsA5 ARG 469 HB2 -0.07 -0.03 0.05 -0.04 1.90 1.81 1pmsA5 ARG 469 HB3 -0.05 0.01 0.16 -0.04 1.80 1.88 1pmsA5 ARG 469 HG2 -0.02 0.15 0.00 -0.04 1.67 1.76 1pmsA5 ARG 469 HG3 -0.05 -0.04 -0.09 -0.04 1.67 1.45 1pmsA5 ARG 469 HD2 -0.06 -0.04 -0.08 -0.04 3.22 3.00 1pmsA5 ARG 469 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1pmsA5 VAL 470 H 0.01 0.13 -0.03 -0.55 8.24 7.80 1pmsA5 VAL 470 HA -0.03 -0.08 0.27 -0.75 4.13 3.54 1pmsA5 VAL 470 HB -0.03 -0.00 -0.05 -0.04 2.12 1.99 1pmsA5 VAL 470 HG13 -0.04 -0.00 -0.46 -0.04 0.97 0.43 1pmsA5 VAL 470 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 1pmsA5 GLY 471 H -0.01 0.09 0.19 -0.55 8.43 8.15 1pmsA5 GLY 471 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 1pmsA5 GLY 471 HA3 -0.00 0.21 0.85 -0.51 4.01 4.57 1pmsA5 ALA 472 H -0.01 0.11 0.13 -0.55 8.40 8.08 1pmsA5 ALA 472 HA 0.08 0.22 0.93 -0.75 4.34 4.81 1pmsA5 ALA 472 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1pmsA5 LYS 473 H 0.21 0.19 0.09 -0.55 8.42 8.35 1pmsA5 LYS 473 HA 0.06 0.16 0.69 -0.75 4.32 4.47 1pmsA5 LYS 473 HB2 0.03 0.01 0.19 -0.04 1.87 2.07 1pmsA5 LYS 473 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 1pmsA5 LYS 473 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 1pmsA5 LYS 473 HG3 0.12 0.02 -0.08 -0.04 1.46 1.48 1pmsA5 LYS 473 HD2 -0.01 0.00 0.11 -0.04 1.69 1.75 1pmsA5 LYS 473 HD3 -0.06 -0.00 0.04 -0.04 1.68 1.62 1pmsA5 LYS 473 HE2 -0.18 0.01 -0.11 -0.04 2.99 2.67 1pmsA5 LYS 473 HE3 -0.04 -0.01 0.07 -0.04 2.99 2.97 1pmsA5 HIS 474 H 0.07 0.17 -0.69 -0.55 8.41 7.41 1pmsA5 HIS 474 HA 0.00 -0.01 0.38 -0.75 4.63 4.26 1pmsA5 HIS 474 HB2 0.07 0.02 0.09 -0.04 3.26 3.41 1pmsA5 HIS 474 HB3 0.04 0.22 -0.16 -0.04 3.20 3.26 1pmsA5 HIS 474 HD2 0.12 0.10 -0.08 -0.04 6.97 7.07 1pmsA5 HIS 474 HE1 0.07 -0.03 -0.04 -0.04 7.75 7.71 1pmsA5 GLU 475 H -0.02 0.10 0.07 -0.55 8.60 8.20 1pmsA5 GLU 475 HA -0.20 -0.05 0.63 -0.75 4.29 3.92 1pmsA5 GLU 475 HB2 -0.14 0.09 -0.29 -0.04 2.09 1.71 1pmsA5 GLU 475 HB3 -0.09 -0.02 0.00 -0.04 1.99 1.84 1pmsA5 GLU 475 HG2 -0.08 0.06 -0.33 -0.04 2.34 1.96 1pmsA5 GLU 475 HG3 -0.11 -0.02 -0.17 -0.04 2.34 2.00 1pmsA5 ARG 476 H -0.16 0.48 0.30 -0.55 8.46 8.53 1pmsA5 ARG 476 HA -0.05 0.11 0.76 -0.75 4.34 4.40 1pmsA5 ARG 476 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.82 1pmsA5 ARG 476 HB3 0.01 0.21 0.21 -0.04 1.80 2.19 1pmsA5 ARG 476 HG2 -0.15 0.23 -0.28 -0.04 1.67 1.44 1pmsA5 ARG 476 HG3 -0.24 -0.21 -0.54 -0.04 1.67 0.63 1pmsA5 ARG 476 HD2 -0.05 -0.05 -0.10 -0.04 3.22 2.98 1pmsA5 ARG 476 HD3 0.00 -0.04 -0.13 -0.04 3.22 3.02 1pmsA5 HIS 477 H 0.07 0.23 0.29 -0.55 8.41 8.45 1pmsA5 HIS 477 HA -0.13 0.05 0.57 -0.75 4.63 4.36 1pmsA5 HIS 477 HB2 0.10 -0.01 0.12 -0.04 3.26 3.44 1pmsA5 HIS 477 HB3 -0.12 0.05 0.03 -0.04 3.20 3.11 1pmsA5 HIS 477 HD2 0.09 -0.01 0.02 -0.04 6.97 7.02 1pmsA5 HIS 477 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.71 1pmsA5 ILE 478 H -0.29 0.60 0.42 -0.55 8.25 8.43 1pmsA5 ILE 478 HA -0.15 0.19 0.85 -0.75 4.18 4.32 1pmsA5 ILE 478 HB -0.48 -0.12 -0.19 -0.04 1.89 1.05 1pmsA5 ILE 478 HG12 -0.30 0.06 -0.36 -0.04 1.49 0.85 1pmsA5 ILE 478 HG13 -0.68 -0.19 -0.00 -0.04 1.21 0.30 1pmsA5 ILE 478 HG23 -0.26 -0.01 -0.03 -0.04 0.93 0.58 1pmsA5 ILE 478 HD13 -0.22 0.01 -0.05 -0.04 0.88 0.57 1pmsA5 PHE 479 H 0.55 0.47 0.01 -0.55 8.34 8.82 1pmsA5 PHE 479 HA 0.82 0.22 0.81 -0.75 4.62 5.71 1pmsA5 PHE 479 HB2 0.18 -0.14 0.06 -0.04 3.15 3.22 1pmsA5 PHE 479 HB3 0.39 0.05 -0.03 -0.04 3.06 3.42 1pmsA5 PHE 479 HD2 0.18 -0.03 -0.41 -0.04 7.28 6.98 1pmsA5 PHE 479 HE2 0.05 -0.09 -0.25 -0.04 7.38 7.04 1pmsA5 PHE 479 HZ 0.04 -0.04 -0.17 -0.04 7.32 7.11 1pmsA5 LEU 480 H 0.08 0.47 0.15 -0.55 8.37 8.52 1pmsA5 LEU 480 HA 0.34 0.18 0.89 -0.75 4.35 5.00 1pmsA5 LEU 480 HB2 -0.76 -0.05 0.07 -0.04 1.64 0.86 1pmsA5 LEU 480 HB3 -0.33 -0.11 0.04 -0.04 1.64 1.21 1pmsA5 LEU 480 HG 0.24 -0.03 0.14 -0.04 1.64 1.94 1pmsA5 LEU 480 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.93 1pmsA5 LEU 480 HD23 -0.01 -0.06 -0.24 -0.04 0.89 0.54 1pmsA5 PHE 481 H 0.33 0.42 0.12 -0.55 8.34 8.66 1pmsA5 PHE 481 HA 0.34 0.06 0.93 -0.75 4.62 5.20 1pmsA5 PHE 481 HB2 0.32 0.02 0.04 -0.04 3.15 3.49 1pmsA5 PHE 481 HB3 0.16 0.05 0.10 -0.04 3.06 3.33 1pmsA5 PHE 481 HD2 0.07 -0.01 -0.04 -0.04 7.28 7.27 1pmsA5 PHE 481 HE2 0.05 0.08 0.00 -0.04 7.38 7.47 1pmsA5 PHE 481 HZ 0.05 0.07 -0.01 -0.04 7.32 7.39 1pmsA5 ASP 482 H 0.04 0.18 -0.00 -0.55 8.40 8.07 1pmsA5 ASP 482 HA -0.06 0.12 0.39 -0.75 4.63 4.32 1pmsA5 ASP 482 HB2 -0.40 -0.02 -0.15 -0.04 2.71 2.09 1pmsA5 ASP 482 HB3 -0.12 0.10 0.14 -0.04 2.70 2.78 1pmsA5 GLY 483 H -0.66 0.08 0.31 -0.55 8.43 7.62 1pmsA5 GLY 483 HA2 -0.10 0.45 0.44 -0.51 4.01 4.29 1pmsA5 GLY 483 HA3 -0.17 -0.03 0.30 -0.51 4.01 3.59 1pmsA5 LEU 484 H -0.24 0.28 -0.84 -0.55 8.37 7.03 1pmsA5 LEU 484 HA -0.06 0.18 1.01 -0.75 4.35 4.72 1pmsA5 LEU 484 HB2 0.12 0.05 -0.01 -0.04 1.64 1.77 1pmsA5 LEU 484 HB3 0.09 -0.02 0.17 -0.04 1.64 1.84 1pmsA5 LEU 484 HG 0.23 -0.06 -0.29 -0.04 1.64 1.49 1pmsA5 LEU 484 HD13 -0.04 0.04 -0.01 -0.04 0.93 0.87 1pmsA5 LEU 484 HD23 0.25 -0.01 -0.04 -0.04 0.89 1.05 1pmsA5 MET 485 H 0.04 0.56 0.14 -0.55 8.47 8.66 1pmsA5 MET 485 HA 0.23 0.16 0.93 -0.75 4.52 5.09 1pmsA5 MET 485 HB2 0.08 0.03 -0.24 -0.04 2.15 1.98 1pmsA5 MET 485 HB3 0.12 -0.09 -0.03 -0.04 2.03 1.99 1pmsA5 MET 485 HG2 0.09 0.07 -0.37 -0.04 2.63 2.38 1pmsA5 MET 485 HG3 0.07 0.02 -0.13 -0.04 2.56 2.47 1pmsA5 MET 485 HE3 -0.39 0.01 -0.21 -0.04 2.10 1.47 1pmsA5 ILE 486 H 0.36 0.47 0.10 -0.55 8.25 8.63 1pmsA5 ILE 486 HA 0.16 0.16 0.98 -0.75 4.18 4.73 1pmsA5 ILE 486 HB 0.51 -0.00 0.08 -0.04 1.89 2.44 1pmsA5 ILE 486 HG12 0.06 -0.06 -0.08 -0.04 1.49 1.37 1pmsA5 ILE 486 HG13 0.25 0.03 0.01 -0.04 1.21 1.46 1pmsA5 ILE 486 HG23 -0.09 -0.01 0.04 -0.04 0.93 0.83 1pmsA5 ILE 486 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 1pmsA5 CYS 487 H 0.20 0.46 0.34 -0.55 8.50 8.96 1pmsA5 CYS 487 HA 0.29 0.27 0.80 -0.75 4.58 5.19 1pmsA5 CYS 487 HB2 0.12 -0.09 -0.01 -0.04 2.97 2.94 1pmsA5 CYS 487 HB3 0.07 0.05 0.03 -0.04 2.97 3.08 1pmsA5 CYS 488 H 0.26 0.70 0.21 -0.55 8.50 9.12 1pmsA5 CYS 488 HA 0.10 0.04 0.74 -0.75 4.58 4.71 1pmsA5 CYS 488 HB2 0.25 0.02 -0.27 -0.04 2.97 2.93 1pmsA5 CYS 488 HB3 0.48 0.03 -0.07 -0.04 2.97 3.37 1pmsA5 LYS 489 H -0.00 0.12 0.01 -0.55 8.42 7.99 1pmsA5 LYS 489 HA 0.08 0.02 0.44 -0.75 4.32 4.11 1pmsA5 LYS 489 HB2 0.04 -0.01 -0.48 -0.04 1.87 1.38 1pmsA5 LYS 489 HB3 0.01 0.10 -0.01 -0.04 1.79 1.84 1pmsA5 LYS 489 HG2 0.07 -0.22 0.44 -0.04 1.46 1.71 1pmsA5 LYS 489 HG3 0.06 0.10 0.17 -0.04 1.46 1.75 1pmsA5 LYS 489 HD2 0.00 0.20 0.01 -0.04 1.69 1.86 1pmsA5 LYS 489 HD3 0.11 -0.07 0.15 -0.04 1.68 1.83 1pmsA5 LYS 489 HE2 0.11 -0.08 0.04 -0.04 2.99 3.02 1pmsA5 LYS 489 HE3 0.23 0.12 0.06 -0.04 2.99 3.35 1pmsA5 SER 490 H -0.07 0.04 0.05 -0.55 8.46 7.93 1pmsA5 SER 490 HA -0.16 0.06 0.41 -0.75 4.49 4.03 1pmsA5 SER 490 HB2 -0.69 0.02 -0.56 -0.04 3.95 2.68 1pmsA5 SER 490 HB3 -0.94 0.14 0.15 -0.04 3.93 3.23 1pmsA5 ASN 491 H -0.08 0.01 0.15 -0.55 8.53 8.07 1pmsA5 ASN 491 HA -0.10 0.03 0.31 -0.75 4.76 4.24 1pmsA5 ASN 491 HB2 0.09 0.14 0.08 -0.04 2.88 3.15 1pmsA5 ASN 491 HB3 0.08 -0.03 -0.00 -0.04 2.79 2.79 1pmsA5 ASN 491 HD21 0.06 -0.00 -0.01 -0.04 7.03 7.03 1pmsA5 ASN 491 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 1pmsA5 HIS 492 H 0.12 0.07 0.02 -0.55 8.41 8.08 1pmsA5 HIS 492 HA 0.12 0.22 0.63 -0.75 4.63 4.84 1pmsA5 HIS 492 HB2 0.01 -0.03 0.15 -0.04 3.26 3.35 1pmsA5 HIS 492 HB3 0.02 0.01 0.17 -0.04 3.20 3.35 1pmsA5 HIS 492 HD2 -0.07 -0.06 0.02 -0.04 6.97 6.82 1pmsA5 HIS 492 HE1 -0.15 0.01 -0.04 -0.04 7.75 7.53 1pmsA5 GLY 493 H 0.23 0.35 -0.65 -0.55 8.43 7.82 1pmsA5 GLY 493 HA2 -0.05 0.01 0.24 -0.51 4.01 3.70 1pmsA5 GLY 493 HA3 0.03 0.14 0.86 -0.51 4.01 4.53 1pmsA5 GLN 494 H 0.02 0.11 0.11 -0.55 8.47 8.16 1pmsA5 GLN 494 HA 0.05 0.17 0.63 -0.75 4.36 4.45 1pmsA5 GLN 494 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1pmsA5 GLN 494 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1pmsA5 GLN 494 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 1pmsA5 GLN 494 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 1pmsA5 GLN 494 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1pmsA5 GLN 494 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1pmsA5 PRO 495 HA 0.04 0.08 0.41 -0.51 4.44 4.46 1pmsA5 PRO 495 HB2 0.03 -0.04 -0.13 -0.04 2.28 2.10 1pmsA5 PRO 495 HB3 0.04 0.03 0.03 -0.04 2.02 2.07 1pmsA5 PRO 495 HG2 0.03 -0.04 -0.11 -0.04 2.03 1.86 1pmsA5 PRO 495 HG3 0.03 -0.01 -0.02 -0.04 2.03 2.00 1pmsA5 PRO 495 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 1pmsA5 PRO 495 HD3 0.05 0.28 0.16 -0.04 3.65 4.10 1pmsA5 ARG 496 H 0.02 0.12 0.11 -0.55 8.46 8.16 1pmsA5 ARG 496 HA 0.01 0.09 0.33 -0.75 4.34 4.01 1pmsA5 ARG 496 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 1pmsA5 ARG 496 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 1pmsA5 ARG 496 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 1pmsA5 ARG 496 HG3 0.01 0.04 0.10 -0.04 1.67 1.78 1pmsA5 ARG 496 HD2 0.01 0.01 0.07 -0.04 3.22 3.28 1pmsA5 ARG 496 HD3 0.01 -0.04 0.08 -0.04 3.22 3.23 1pmsA5 LEU 497 H 0.02 -0.03 -0.37 -0.55 8.37 7.43 1pmsA5 LEU 497 HA 0.01 0.30 0.93 -0.75 4.35 4.83 1pmsA5 LEU 497 HB2 0.01 -0.14 0.18 -0.04 1.64 1.65 1pmsA5 LEU 497 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1pmsA5 LEU 497 HG 0.01 -0.09 -0.04 -0.04 1.64 1.48 1pmsA5 LEU 497 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1pmsA5 LEU 497 HD23 0.01 0.04 -0.28 -0.04 0.89 0.62 1pmsA5 PRO 498 HA 0.02 0.00 0.52 -0.51 4.44 4.47 1pmsA5 PRO 498 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 1pmsA5 PRO 498 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1pmsA5 PRO 498 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 1pmsA5 PRO 498 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1pmsA5 PRO 498 HD2 0.01 0.05 0.27 -0.04 3.68 3.96 1pmsA5 PRO 498 HD3 0.01 0.51 -0.14 -0.04 3.65 3.99 1pmsA5 GLY 499 H 0.01 0.11 0.16 -0.55 8.43 8.17 1pmsA5 GLY 499 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1pmsA5 GLY 499 HA3 0.01 0.24 0.73 -0.51 4.01 4.48 1pmsA5 ALA 500 H 0.01 0.21 -0.62 -0.55 8.40 7.45 1pmsA5 ALA 500 HA 0.01 0.16 0.51 -0.75 4.34 4.27 1pmsA5 ALA 500 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1pmsA5 SER 501 H 0.01 0.20 0.12 -0.55 8.46 8.25 1pmsA5 SER 501 HA 0.01 0.15 0.44 -0.75 4.49 4.34 1pmsA5 SER 501 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1pmsA5 SER 501 HB3 0.02 -0.06 0.09 -0.04 3.93 3.93 1pmsA5 SER 502 H 0.01 -0.09 -0.72 -0.55 8.46 7.12 1pmsA5 SER 502 HA 0.01 -0.04 0.22 -0.75 4.49 3.93 1pmsA5 SER 502 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 1pmsA5 SER 502 HB3 0.01 -0.05 0.11 -0.04 3.93 3.96 1pmsA5 ALA 503 H 0.02 -0.11 -0.29 -0.55 8.40 7.48 1pmsA5 ALA 503 HA 0.02 0.19 0.68 -0.75 4.34 4.48 1pmsA5 ALA 503 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 1pmsA5 GLU 504 H 0.04 0.06 -0.01 -0.55 8.60 8.14 1pmsA5 GLU 504 HA 0.06 0.18 0.70 -0.75 4.29 4.47 1pmsA5 GLU 504 HB2 0.04 -0.02 -0.07 -0.04 2.09 2.00 1pmsA5 GLU 504 HB3 0.08 0.00 0.08 -0.04 1.99 2.10 1pmsA5 GLU 504 HG2 0.03 0.24 -0.00 -0.04 2.34 2.56 1pmsA5 GLU 504 HG3 0.03 -0.01 -0.11 -0.04 2.34 2.20 1pmsA5 TYR 505 H 0.09 0.12 -0.02 -0.55 8.29 7.94 1pmsA5 TYR 505 HA -0.00 0.05 0.55 -0.75 4.56 4.41 1pmsA5 TYR 505 HB2 0.00 0.16 -0.24 -0.04 3.06 2.95 1pmsA5 TYR 505 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 1pmsA5 TYR 505 HD2 0.00 -0.00 0.07 -0.04 7.15 7.18 1pmsA5 TYR 505 HE2 0.00 0.12 0.02 -0.04 6.85 6.95 1pmsA5 ARG 506 H -0.14 0.23 0.18 -0.55 8.46 8.18 1pmsA5 ARG 506 HA -0.20 0.09 0.31 -0.75 4.34 3.79 1pmsA5 ARG 506 HB2 -0.01 0.06 -0.47 -0.04 1.90 1.43 1pmsA5 ARG 506 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 1pmsA5 ARG 506 HG2 -0.05 -0.16 0.14 -0.04 1.67 1.56 1pmsA5 ARG 506 HG3 -0.06 0.10 0.20 -0.04 1.67 1.87 1pmsA5 ARG 506 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1pmsA5 ARG 506 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 1pmsA5 LEU 507 H -0.06 0.11 0.11 -0.55 8.37 7.98 1pmsA5 LEU 507 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 1pmsA5 LEU 507 HB2 -0.04 0.16 0.47 -0.04 1.64 2.19 1pmsA5 LEU 507 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 1pmsA5 LEU 507 HG -0.03 -0.10 -0.28 -0.04 1.64 1.19 1pmsA5 LEU 507 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1pmsA5 LEU 507 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1pmsA5 LYS 508 H -0.05 0.04 0.14 -0.55 8.42 7.99 1pmsA5 LYS 508 HA -0.01 0.14 0.79 -0.75 4.32 4.49 1pmsA5 LYS 508 HB2 -0.05 -0.02 0.04 -0.04 1.87 1.81 1pmsA5 LYS 508 HB3 0.01 0.36 0.39 -0.04 1.79 2.51 1pmsA5 LYS 508 HG2 -0.07 0.04 -0.00 -0.04 1.46 1.39 1pmsA5 LYS 508 HG3 -0.07 -0.13 -0.24 -0.04 1.46 0.97 1pmsA5 LYS 508 HD2 -0.08 0.01 0.04 -0.04 1.69 1.62 1pmsA5 LYS 508 HD3 -0.12 0.06 -0.03 -0.04 1.68 1.55 1pmsA5 LYS 508 HE2 -0.08 0.10 0.03 -0.04 2.99 2.99 1pmsA5 LYS 508 HE3 -0.07 -0.21 0.04 -0.04 2.99 2.71 1pmsA5 GLU 509 H 0.05 0.33 0.21 -0.55 8.60 8.65 1pmsA5 GLU 509 HA 0.01 0.19 0.97 -0.75 4.29 4.70 1pmsA5 GLU 509 HB2 0.27 0.02 -0.02 -0.04 2.09 2.31 1pmsA5 GLU 509 HB3 0.11 0.04 -0.06 -0.04 1.99 2.05 1pmsA5 GLU 509 HG2 0.10 -0.02 0.09 -0.04 2.34 2.47 1pmsA5 GLU 509 HG3 0.12 0.02 -0.10 -0.04 2.34 2.33 1pmsA5 LYS 510 H -0.10 0.24 0.20 -0.55 8.42 8.22 1pmsA5 LYS 510 HA 0.10 0.29 0.85 -0.75 4.32 4.81 1pmsA5 LYS 510 HB2 -0.12 0.00 0.02 -0.04 1.87 1.73 1pmsA5 LYS 510 HB3 -0.06 0.02 -0.18 -0.04 1.79 1.52 1pmsA5 LYS 510 HG2 -0.14 -0.02 -0.11 -0.04 1.46 1.16 1pmsA5 LYS 510 HG3 -0.27 -0.01 0.07 -0.04 1.46 1.21 1pmsA5 LYS 510 HD2 -0.23 0.01 -0.12 -0.04 1.69 1.31 1pmsA5 LYS 510 HD3 -0.18 -0.04 -0.13 -0.04 1.68 1.29 1pmsA5 LYS 510 HE2 -0.47 0.07 -0.81 -0.04 2.99 1.75 1pmsA5 LYS 510 HE3 -0.71 0.00 -0.22 -0.04 2.99 2.03 1pmsA5 PHE 511 H 0.08 0.42 0.25 -0.55 8.34 8.53 1pmsA5 PHE 511 HA -0.13 0.16 0.71 -0.75 4.62 4.61 1pmsA5 PHE 511 HB2 -0.01 0.04 -0.11 -0.04 3.15 3.03 1pmsA5 PHE 511 HB3 0.03 -0.04 0.02 -0.04 3.06 3.03 1pmsA5 PHE 511 HD2 0.03 -0.09 -0.28 -0.04 7.28 6.90 1pmsA5 PHE 511 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 1pmsA5 PHE 511 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1pmsA5 PHE 512 H 0.35 0.16 0.13 -0.55 8.34 8.43 1pmsA5 PHE 512 HA 0.05 0.26 0.95 -0.75 4.62 5.12 1pmsA5 PHE 512 HB2 0.07 -0.04 0.21 -0.04 3.15 3.34 1pmsA5 PHE 512 HB3 0.02 0.02 0.09 -0.04 3.06 3.14 1pmsA5 PHE 512 HD2 0.01 0.04 0.06 -0.04 7.28 7.35 1pmsA5 PHE 512 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1pmsA5 PHE 512 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1pmsA5 MET 513 H 0.07 0.44 -0.39 -0.55 8.47 8.04 1pmsA5 MET 513 HA 0.09 0.14 0.71 -0.75 4.52 4.70 1pmsA5 MET 513 HB2 0.06 -0.07 -0.36 -0.04 2.15 1.73 1pmsA5 MET 513 HB3 0.02 0.12 -0.14 -0.04 2.03 1.98 1pmsA5 MET 513 HG2 0.04 0.09 -0.07 -0.04 2.63 2.65 1pmsA5 MET 513 HG3 0.06 -0.02 -0.08 -0.04 2.56 2.48 1pmsA5 MET 513 HE3 0.05 -0.02 -0.26 -0.04 2.10 1.83 1pmsA5 ARG 514 H 0.10 0.05 -0.31 -0.55 8.46 7.75 1pmsA5 ARG 514 HA 0.00 0.33 0.87 -0.75 4.34 4.79 1pmsA5 ARG 514 HB2 -0.04 0.17 0.12 -0.04 1.90 2.11 1pmsA5 ARG 514 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.66 1pmsA5 ARG 514 HG2 0.01 0.07 -0.30 -0.04 1.67 1.40 1pmsA5 ARG 514 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1pmsA5 ARG 514 HD2 0.15 0.12 0.04 -0.04 3.22 3.50 1pmsA5 ARG 514 HD3 0.15 -0.09 -0.07 -0.04 3.22 3.17 1pmsA5 LYS 515 H 0.06 -0.07 -0.01 -0.55 8.42 7.84 1pmsA5 LYS 515 HA 0.01 0.36 0.89 -0.75 4.32 4.83 1pmsA5 LYS 515 HB2 0.02 -0.01 0.23 -0.04 1.87 2.07 1pmsA5 LYS 515 HB3 -0.00 0.09 0.02 -0.04 1.79 1.85 1pmsA5 LYS 515 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1pmsA5 LYS 515 HG3 0.06 -0.16 0.04 -0.04 1.46 1.35 1pmsA5 LYS 515 HD2 0.06 0.10 -0.22 -0.04 1.69 1.59 1pmsA5 LYS 515 HD3 0.05 -0.07 0.06 -0.04 1.68 1.68 1pmsA5 LYS 515 HE2 0.15 0.16 0.04 -0.04 2.99 3.31 1pmsA5 LYS 515 HE3 0.13 -0.10 0.04 -0.04 2.99 3.02 1pmsA5 VAL 516 H 0.05 0.16 -0.34 -0.55 8.24 7.55 1pmsA5 VAL 516 HA 0.05 0.30 0.96 -0.75 4.13 4.68 1pmsA5 VAL 516 HB 0.07 0.11 0.05 -0.04 2.12 2.31 1pmsA5 VAL 516 HG13 0.08 -0.09 -0.23 -0.04 0.97 0.69 1pmsA5 VAL 516 HG23 0.07 -0.02 -0.29 -0.04 0.95 0.68 1pmsA5 GLN 517 H 0.05 0.19 0.19 -0.55 8.47 8.37 1pmsA5 GLN 517 HA 0.05 0.19 0.86 -0.75 4.36 4.72 1pmsA5 GLN 517 HB2 0.04 -0.03 0.05 -0.04 2.15 2.16 1pmsA5 GLN 517 HB3 0.04 0.05 -0.05 -0.04 2.02 2.02 1pmsA5 GLN 517 HG2 0.04 0.10 -0.17 -0.04 2.40 2.32 1pmsA5 GLN 517 HG3 0.03 -0.05 -0.48 -0.04 2.39 1.85 1pmsA5 GLN 517 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 1pmsA5 GLN 517 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1pmsA5 ILE 518 H 0.07 0.17 0.07 -0.55 8.25 8.01 1pmsA5 ILE 518 HA 0.11 0.09 0.50 -0.75 4.18 4.13 1pmsA5 ILE 518 HB 0.14 0.02 -0.03 -0.04 1.89 1.99 1pmsA5 ILE 518 HG12 0.12 -0.04 -0.55 -0.04 1.49 0.98 1pmsA5 ILE 518 HG13 0.17 -0.06 -0.25 -0.04 1.21 1.03 1pmsA5 ILE 518 HG23 0.04 -0.00 0.12 -0.04 0.93 1.05 1pmsA5 ILE 518 HD13 -0.14 0.05 -0.04 -0.04 0.88 0.71 1pmsA5 ASN 519 H 0.08 0.30 -0.12 -0.55 8.53 8.24 1pmsA5 ASN 519 HA 0.04 0.18 0.92 -0.75 4.76 5.14 1pmsA5 ASN 519 HB2 0.02 0.06 0.24 -0.04 2.88 3.15 1pmsA5 ASN 519 HB3 0.01 0.00 0.03 -0.04 2.79 2.78 1pmsA5 ASN 519 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 1pmsA5 ASN 519 HD22 0.02 0.02 0.00 -0.04 7.74 7.73 1pmsA5 ASP 520 H 0.06 0.21 0.05 -0.55 8.40 8.17 1pmsA5 ASP 520 HA 0.01 0.12 0.72 -0.75 4.63 4.71 1pmsA5 ASP 520 HB2 0.30 0.01 0.02 -0.04 2.71 3.00 1pmsA5 ASP 520 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 1pmsA5 LYS 521 H -0.23 0.19 0.08 -0.55 8.42 7.91 1pmsA5 LYS 521 HA -0.13 0.24 0.90 -0.75 4.32 4.58 1pmsA5 LYS 521 HB2 -0.19 0.00 0.15 -0.04 1.87 1.79 1pmsA5 LYS 521 HB3 -0.15 -0.06 0.11 -0.04 1.79 1.66 1pmsA5 LYS 521 HG2 -0.08 0.09 -0.14 -0.04 1.46 1.29 1pmsA5 LYS 521 HG3 -0.09 0.05 -0.30 -0.04 1.46 1.08 1pmsA5 LYS 521 HD2 -0.06 0.05 -0.05 -0.04 1.69 1.59 1pmsA5 LYS 521 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.53 1pmsA5 LYS 521 HE2 -0.07 -0.08 -0.01 -0.04 2.99 2.79 1pmsA5 LYS 521 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1pmsA5 ASP 522 H -0.19 0.29 -0.14 -0.55 8.40 7.82 1pmsA5 ASP 522 HA -1.30 0.14 0.78 -0.75 4.63 3.49 1pmsA5 ASP 522 HB2 -0.07 0.05 0.10 -0.04 2.71 2.75 1pmsA5 ASP 522 HB3 0.10 0.06 0.19 -0.04 2.70 3.01 1pmsA5 ASP 523 H -0.18 0.07 -0.51 -0.55 8.40 7.23 1pmsA5 ASP 523 HA 0.01 0.26 0.84 -0.75 4.63 4.98 1pmsA5 ASP 523 HB2 -0.05 -0.04 -0.04 -0.04 2.71 2.54 1pmsA5 ASP 523 HB3 -0.02 0.02 0.05 -0.04 2.70 2.71 1pmsA5 THR 524 H -0.10 0.01 0.03 -0.55 8.28 7.68 1pmsA5 THR 524 HA 0.00 0.17 0.71 -0.75 4.39 4.52 1pmsA5 THR 524 HB 0.00 -0.15 0.10 -0.04 4.32 4.23 1pmsA5 THR 524 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 1pmsA5 SER 525 H 0.03 0.20 0.18 -0.55 8.46 8.32 1pmsA5 SER 525 HA 0.06 0.10 0.29 -0.75 4.49 4.18 1pmsA5 SER 525 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 1pmsA5 SER 525 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 1pmsA5 GLU 526 H 0.04 -0.13 -0.67 -0.55 8.60 7.30 1pmsA5 GLU 526 HA 0.05 0.16 0.67 -0.75 4.29 4.41 1pmsA5 GLU 526 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1pmsA5 GLU 526 HB3 0.03 0.03 -0.00 -0.04 1.99 2.00 1pmsA5 GLU 526 HG2 0.01 0.05 -0.07 -0.04 2.34 2.29 1pmsA5 GLU 526 HG3 0.02 -0.14 -0.11 -0.04 2.34 2.07 1pmsA5 TYR 527 H 0.09 -0.09 -0.08 -0.55 8.29 7.65 1pmsA5 TYR 527 HA -0.05 0.02 0.42 -0.75 4.56 4.21 1pmsA5 TYR 527 HB2 -0.02 0.16 -0.60 -0.04 3.06 2.56 1pmsA5 TYR 527 HB3 -0.03 -0.11 0.29 -0.04 2.98 3.09 1pmsA5 TYR 527 HD2 -0.08 0.01 0.02 -0.04 7.15 7.05 1pmsA5 TYR 527 HE2 -0.07 0.06 -0.00 -0.04 6.85 6.80 1pmsA5 LYS 528 H 0.10 -0.05 0.24 -0.55 8.42 8.14 1pmsA5 LYS 528 HA -0.04 0.21 0.66 -0.75 4.32 4.40 1pmsA5 LYS 528 HB2 -0.23 0.03 -0.16 -0.04 1.87 1.47 1pmsA5 LYS 528 HB3 -0.28 -0.15 0.03 -0.04 1.79 1.36 1pmsA5 LYS 528 HG2 -0.16 -0.03 -0.04 -0.04 1.46 1.19 1pmsA5 LYS 528 HG3 -0.11 0.01 0.07 -0.04 1.46 1.39 1pmsA5 LYS 528 HD2 -0.09 0.29 0.05 -0.04 1.69 1.89 1pmsA5 LYS 528 HD3 -0.10 -0.05 0.00 -0.04 1.68 1.50 1pmsA5 LYS 528 HE2 -0.06 -0.03 0.06 -0.04 2.99 2.92 1pmsA5 LYS 528 HE3 -0.04 0.04 0.05 -0.04 2.99 3.00 1pmsA5 HIS 529 H -0.03 0.01 0.24 -0.55 8.41 8.08 1pmsA5 HIS 529 HA -0.04 -0.01 0.41 -0.75 4.63 4.24 1pmsA5 HIS 529 HB2 -0.03 0.03 -0.49 -0.04 3.26 2.73 1pmsA5 HIS 529 HB3 -0.08 0.05 0.24 -0.04 3.20 3.37 1pmsA5 HIS 529 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.92 1pmsA5 HIS 529 HE1 0.02 -0.11 -0.21 -0.04 7.75 7.40 1pmsA5 ALA 530 H -0.42 -0.03 -0.42 -0.55 8.40 6.99 1pmsA5 ALA 530 HA -0.60 0.05 0.87 -0.75 4.34 3.91 1pmsA5 ALA 530 HB3 -0.24 0.02 0.11 -0.04 1.41 1.26 1pmsA5 PHE 531 H -0.44 0.51 0.25 -0.55 8.34 8.11 1pmsA5 PHE 531 HA -0.17 0.13 0.67 -0.75 4.62 4.49 1pmsA5 PHE 531 HB2 -0.39 -0.01 -0.03 -0.04 3.15 2.68 1pmsA5 PHE 531 HB3 -0.11 -0.02 -0.15 -0.04 3.06 2.73 1pmsA5 PHE 531 HD2 -0.35 -0.02 -0.09 -0.04 7.28 6.77 1pmsA5 PHE 531 HE2 -0.02 -0.10 -0.04 -0.04 7.38 7.17 1pmsA5 PHE 531 HZ 0.00 -0.17 -0.67 -0.04 7.32 6.44 1pmsA5 GLU 532 H -0.02 0.42 0.13 -0.55 8.60 8.58 1pmsA5 GLU 532 HA -0.00 0.09 0.92 -0.75 4.29 4.55 1pmsA5 GLU 532 HB2 -0.00 0.06 0.00 -0.04 2.09 2.11 1pmsA5 GLU 532 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 1pmsA5 GLU 532 HG2 -0.00 0.03 0.35 -0.04 2.34 2.68 1pmsA5 GLU 532 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 1pmsA5 ILE 533 H 0.16 0.48 0.16 -0.55 8.25 8.50 1pmsA5 ILE 533 HA 0.10 0.38 0.75 -0.75 4.18 4.66 1pmsA5 ILE 533 HB 0.28 0.34 0.15 -0.04 1.89 2.61 1pmsA5 ILE 533 HG12 0.32 0.02 -0.15 -0.04 1.49 1.64 1pmsA5 ILE 533 HG13 0.17 -0.04 -0.40 -0.04 1.21 0.90 1pmsA5 ILE 533 HG23 0.10 -0.05 -0.24 -0.04 0.93 0.70 1pmsA5 ILE 533 HD13 0.28 -0.00 -0.26 -0.04 0.88 0.86 1pmsA5 ILE 534 H 0.07 0.23 0.25 -0.55 8.25 8.25 1pmsA5 ILE 534 HA 0.04 0.01 1.08 -0.75 4.18 4.55 1pmsA5 ILE 534 HB 0.04 -0.03 0.09 -0.04 1.89 1.94 1pmsA5 ILE 534 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 1pmsA5 ILE 534 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 1pmsA5 ILE 534 HG23 0.03 0.06 -0.02 -0.04 0.93 0.95 1pmsA5 ILE 534 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.66 1pmsA5 LEU 535 H 0.03 0.48 0.08 -0.55 8.37 8.42 1pmsA5 LEU 535 HA 0.06 0.18 0.65 -0.75 4.35 4.49 1pmsA5 LEU 535 HB2 0.04 -0.14 0.10 -0.04 1.64 1.59 1pmsA5 LEU 535 HB3 0.08 -0.02 0.10 -0.04 1.64 1.75 1pmsA5 LEU 535 HG 0.01 -0.04 -0.26 -0.04 1.64 1.31 1pmsA5 LEU 535 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1pmsA5 LEU 535 HD23 0.14 0.02 -0.02 -0.04 0.89 0.99 1pmsA5 LYS 536 H 0.05 0.17 0.15 -0.55 8.42 8.24 1pmsA5 LYS 536 HA 0.03 0.21 0.64 -0.75 4.32 4.44 1pmsA5 LYS 536 HB2 0.03 -0.04 0.20 -0.04 1.87 2.02 1pmsA5 LYS 536 HB3 0.02 -0.01 0.21 -0.04 1.79 1.97 1pmsA5 LYS 536 HG2 0.03 -0.00 -0.00 -0.04 1.46 1.44 1pmsA5 LYS 536 HG3 0.02 0.08 0.12 -0.04 1.46 1.64 1pmsA5 LYS 536 HD2 0.01 -0.03 0.08 -0.04 1.69 1.70 1pmsA5 LYS 536 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 1pmsA5 LYS 536 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 1pmsA5 LYS 536 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1pmsA5 ASP 537 H 0.05 -0.18 -0.62 -0.55 8.40 7.10 1pmsA5 ASP 537 HA 0.03 0.26 0.88 -0.75 4.63 5.04 1pmsA5 ASP 537 HB2 0.07 -0.14 0.07 -0.04 2.71 2.67 1pmsA5 ASP 537 HB3 0.05 0.04 -0.05 -0.04 2.70 2.70 1pmsA5 GLY 538 H 0.04 -0.18 0.05 -0.55 8.43 7.79 1pmsA5 GLY 538 HA2 0.02 0.08 0.27 -0.51 4.01 3.87 1pmsA5 GLY 538 HA3 0.02 0.15 0.62 -0.51 4.01 4.30 1pmsA5 ASN 539 H 0.03 -0.23 0.15 -0.55 8.53 7.93 1pmsA5 ASN 539 HA 0.01 0.29 0.82 -0.75 4.76 5.12 1pmsA5 ASN 539 HB2 0.02 -0.10 0.09 -0.04 2.88 2.85 1pmsA5 ASN 539 HB3 -0.03 -0.03 0.13 -0.04 2.79 2.81 1pmsA5 ASN 539 HD21 0.05 -0.09 -0.12 -0.04 7.03 6.83 1pmsA5 ASN 539 HD22 0.04 0.06 -0.08 -0.04 7.74 7.73 1pmsA5 SER 540 H -0.02 0.24 0.15 -0.55 8.46 8.29 1pmsA5 SER 540 HA 0.02 -0.03 0.96 -0.75 4.49 4.67 1pmsA5 SER 540 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1pmsA5 SER 540 HB3 0.02 0.13 0.04 -0.04 3.93 4.08 1pmsA5 VAL 541 H 0.04 0.21 -0.22 -0.55 8.24 7.72 1pmsA5 VAL 541 HA -0.02 0.16 0.68 -0.75 4.13 4.20 1pmsA5 VAL 541 HB 0.07 -0.05 -0.09 -0.04 2.12 2.01 1pmsA5 VAL 541 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1pmsA5 VAL 541 HG23 -0.11 -0.01 -0.23 -0.04 0.95 0.57 1pmsA5 ILE 542 H 0.06 0.35 0.05 -0.55 8.25 8.15 1pmsA5 ILE 542 HA 0.12 0.16 1.16 -0.75 4.18 4.86 1pmsA5 ILE 542 HB 0.01 0.04 0.09 -0.04 1.89 1.99 1pmsA5 ILE 542 HG12 0.02 0.08 -0.10 -0.04 1.49 1.44 1pmsA5 ILE 542 HG13 -0.00 0.01 -0.06 -0.04 1.21 1.11 1pmsA5 ILE 542 HG23 -0.07 0.05 -0.10 -0.04 0.93 0.77 1pmsA5 ILE 542 HD13 0.05 -0.05 -0.46 -0.04 0.88 0.38 1pmsA5 PHE 543 H -0.35 0.35 0.33 -0.55 8.34 8.11 1pmsA5 PHE 543 HA -0.06 -0.04 1.07 -0.75 4.62 4.84 1pmsA5 PHE 543 HB2 -0.14 -0.09 0.16 -0.04 3.15 3.04 1pmsA5 PHE 543 HB3 -0.09 -0.00 -0.10 -0.04 3.06 2.83 1pmsA5 PHE 543 HD2 -0.06 -0.07 -0.22 -0.04 7.28 6.89 1pmsA5 PHE 543 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 1pmsA5 PHE 543 HZ 0.08 0.00 -0.21 -0.04 7.32 7.15 1pmsA5 SER 544 H 0.07 0.37 0.27 -0.55 8.46 8.63 1pmsA5 SER 544 HA -0.08 0.07 0.87 -0.75 4.49 4.60 1pmsA5 SER 544 HB2 -0.04 -0.06 0.02 -0.04 3.95 3.83 1pmsA5 SER 544 HB3 -0.05 0.18 -0.01 -0.04 3.93 4.00 1pmsA5 ALA 545 H 0.16 0.20 0.25 -0.55 8.40 8.45 1pmsA5 ALA 545 HA -0.01 0.07 0.65 -0.75 4.34 4.30 1pmsA5 ALA 545 HB3 0.18 0.04 -0.17 -0.04 1.41 1.41 1pmsA5 LYS 546 H 0.01 0.20 0.11 -0.55 8.42 8.18 1pmsA5 LYS 546 HA -0.01 0.18 0.54 -0.75 4.32 4.27 1pmsA5 LYS 546 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 1pmsA5 LYS 546 HB3 -0.00 0.02 0.25 -0.04 1.79 2.02 1pmsA5 LYS 546 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.34 1pmsA5 LYS 546 HG3 -0.03 0.00 0.02 -0.04 1.46 1.41 1pmsA5 LYS 546 HD2 -0.06 0.05 0.02 -0.04 1.69 1.66 1pmsA5 LYS 546 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 1pmsA5 LYS 546 HE2 -0.02 -0.02 0.10 -0.04 2.99 3.01 1pmsA5 LYS 546 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1pmsA5 SER 547 H 0.17 0.52 -0.63 -0.55 8.46 7.97 1pmsA5 SER 547 HA 0.12 0.17 0.43 -0.75 4.49 4.46 1pmsA5 SER 547 HB2 0.07 0.28 0.15 -0.04 3.95 4.42 1pmsA5 SER 547 HB3 0.10 -0.08 -0.24 -0.04 3.93 3.67 1pmsA5 ALA 548 H 0.09 0.20 0.20 -0.55 8.40 8.35 1pmsA5 ALA 548 HA -0.02 0.22 0.78 -0.75 4.34 4.57 1pmsA5 ALA 548 HB3 0.00 0.05 0.10 -0.04 1.41 1.53 1pmsA5 GLU 549 H 0.07 0.09 0.11 -0.55 8.60 8.32 1pmsA5 GLU 549 HA 0.06 0.19 0.58 -0.75 4.29 4.37 1pmsA5 GLU 549 HB2 0.05 -0.03 0.13 -0.04 2.09 2.19 1pmsA5 GLU 549 HB3 0.04 0.08 -0.03 -0.04 1.99 2.05 1pmsA5 GLU 549 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1pmsA5 GLU 549 HG3 0.02 -0.02 0.00 -0.04 2.34 2.31 1pmsA5 GLU 550 H 0.12 -0.03 -0.32 -0.55 8.60 7.83 1pmsA5 GLU 550 HA 0.23 0.18 0.49 -0.75 4.29 4.45 1pmsA5 GLU 550 HB2 0.14 -0.07 -0.09 -0.04 2.09 2.03 1pmsA5 GLU 550 HB3 0.19 0.10 0.03 -0.04 1.99 2.28 1pmsA5 GLU 550 HG2 0.16 0.09 -0.02 -0.04 2.34 2.53 1pmsA5 GLU 550 HG3 0.11 -0.10 -0.04 -0.04 2.34 2.27 1pmsA5 LYS 551 H 0.20 0.19 -0.42 -0.55 8.42 7.83 1pmsA5 LYS 551 HA 0.45 -0.00 0.54 -0.75 4.32 4.55 1pmsA5 LYS 551 HB2 0.46 0.00 -0.01 -0.04 1.87 2.28 1pmsA5 LYS 551 HB3 0.25 0.19 0.27 -0.04 1.79 2.47 1pmsA5 LYS 551 HG2 0.15 -0.08 0.10 -0.04 1.46 1.59 1pmsA5 LYS 551 HG3 0.33 -0.01 0.04 -0.04 1.46 1.78 1pmsA5 LYS 551 HD2 -0.29 -0.06 0.11 -0.04 1.69 1.41 1pmsA5 LYS 551 HD3 -0.26 0.22 0.27 -0.04 1.68 1.87 1pmsA5 LYS 551 HE2 -0.06 0.02 0.24 -0.04 2.99 3.15 1pmsA5 LYS 551 HE3 -0.01 -0.04 0.08 -0.04 2.99 2.98 1pmsA5 ASN 552 H 0.21 0.36 -0.18 -0.55 8.53 8.37 1pmsA5 ASN 552 HA -0.11 0.04 0.39 -0.75 4.76 4.33 1pmsA5 ASN 552 HB2 0.08 0.09 0.09 -0.04 2.88 3.09 1pmsA5 ASN 552 HB3 0.04 0.01 0.08 -0.04 2.79 2.87 1pmsA5 ASN 552 HD21 0.07 0.02 0.02 -0.04 7.03 7.10 1pmsA5 ASN 552 HD22 0.13 -0.02 0.01 -0.04 7.74 7.83 1pmsA5 ASN 553 H 0.14 0.02 -1.07 -0.55 8.53 7.08 1pmsA5 ASN 553 HA -0.03 0.11 0.53 -0.75 4.76 4.61 1pmsA5 ASN 553 HB2 0.19 0.01 0.29 -0.04 2.88 3.33 1pmsA5 ASN 553 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 1pmsA5 ASN 553 HD21 -0.00 -0.09 -0.03 -0.04 7.03 6.87 1pmsA5 ASN 553 HD22 0.07 0.15 -0.21 -0.04 7.74 7.71 1pmsA5 TRP 554 H 0.55 0.43 0.01 -0.55 7.97 8.41 1pmsA5 TRP 554 HA -0.03 0.08 0.37 -0.75 4.62 4.28 1pmsA5 TRP 554 HB2 0.31 0.03 0.08 -0.04 3.23 3.61 1pmsA5 TRP 554 HB3 0.02 0.00 -0.05 -0.04 3.23 3.15 1pmsA5 TRP 554 HD1 0.05 0.28 0.17 -0.04 7.22 7.68 1pmsA5 TRP 554 HE1 0.00 -0.02 -0.11 -0.04 10.20 10.04 1pmsA5 TRP 554 HE3 -0.20 0.02 -0.11 -0.04 7.59 7.26 1pmsA5 TRP 554 HZ2 -0.04 -0.05 -0.39 -0.04 7.44 6.92 1pmsA5 TRP 554 HZ3 -0.01 0.01 -0.18 -0.04 7.13 6.90 1pmsA5 TRP 554 HH2 0.00 -0.02 -0.76 -0.04 7.19 6.38 1pmsA5 MET 555 H -0.13 0.34 -0.37 -0.55 8.47 7.77 1pmsA5 MET 555 HA -0.12 -0.00 0.29 -0.75 4.52 3.93 1pmsA5 MET 555 HB2 -1.86 -0.05 -0.02 -0.04 2.15 0.18 1pmsA5 MET 555 HB3 -0.92 0.11 0.07 -0.04 2.03 1.25 1pmsA5 MET 555 HG2 -0.19 0.10 -0.26 -0.04 2.63 2.25 1pmsA5 MET 555 HG3 -0.17 -0.07 -0.22 -0.04 2.56 2.07 1pmsA5 MET 555 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 1pmsA5 ALA 556 H -0.11 0.38 -0.48 -0.55 8.40 7.64 1pmsA5 ALA 556 HA -0.05 0.00 0.45 -0.75 4.34 3.99 1pmsA5 ALA 556 HB3 -0.06 0.08 0.09 -0.04 1.41 1.48 1pmsA5 ALA 557 H -0.07 0.39 -0.27 -0.55 8.40 7.91 1pmsA5 ALA 557 HA -0.07 0.01 0.39 -0.75 4.34 3.91 1pmsA5 ALA 557 HB3 -0.18 0.02 0.03 -0.04 1.41 1.25 1pmsA5 LEU 558 H 0.01 0.30 -0.69 -0.55 8.37 7.45 1pmsA5 LEU 558 HA 0.04 0.20 0.59 -0.75 4.35 4.42 1pmsA5 LEU 558 HB2 0.07 -0.00 0.18 -0.04 1.64 1.84 1pmsA5 LEU 558 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.59 1pmsA5 LEU 558 HG 0.10 0.18 -0.03 -0.04 1.64 1.85 1pmsA5 LEU 558 HD13 0.32 -0.03 -0.14 -0.04 0.93 1.04 1pmsA5 LEU 558 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 1pmsA5 ILE 559 H 0.02 0.37 0.12 -0.55 8.25 8.22 1pmsA5 ILE 559 HA 0.05 0.05 0.43 -0.75 4.18 3.96 1pmsA5 ILE 559 HB 0.01 0.06 0.18 -0.04 1.89 2.10 1pmsA5 ILE 559 HG12 0.02 0.01 0.09 -0.04 1.49 1.57 1pmsA5 ILE 559 HG13 0.03 0.02 0.08 -0.04 1.21 1.30 1pmsA5 ILE 559 HG23 0.01 0.00 -0.05 -0.04 0.93 0.86 1pmsA5 ILE 559 HD13 0.05 -0.02 0.05 -0.04 0.88 0.92 1pmsA5 SER 560 H 0.02 0.20 -0.92 -0.55 8.46 7.21 1pmsA5 SER 560 HA -0.02 0.00 0.47 -0.75 4.49 4.18 1pmsA5 SER 560 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1pmsA5 SER 560 HB3 0.01 -0.09 -0.04 -0.04 3.93 3.77 1pmsA5 LEU 561 H 0.08 0.39 -0.16 -0.55 8.37 8.14 1pmsA5 LEU 561 HA 0.34 0.05 0.57 -0.75 4.35 4.55 1pmsA5 LEU 561 HB2 0.02 0.16 0.09 -0.04 1.64 1.88 1pmsA5 LEU 561 HB3 -0.02 0.01 -0.00 -0.04 1.64 1.59 1pmsA5 LEU 561 HG -0.04 -0.06 -0.27 -0.04 1.64 1.23 1pmsA5 LEU 561 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 1pmsA5 LEU 561 HD23 0.06 0.06 -0.13 -0.04 0.89 0.84 1pmsA5 GLN 562 H 0.13 0.18 -0.40 -0.55 8.47 7.83 1pmsA5 GLN 562 HA 0.04 0.09 0.28 -0.75 4.36 4.01 1pmsA5 GLN 562 HB2 0.07 -0.02 0.08 -0.04 2.15 2.23 1pmsA5 GLN 562 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 1pmsA5 GLN 562 HG2 0.04 0.06 -0.02 -0.04 2.40 2.44 1pmsA5 GLN 562 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.33 1pmsA5 GLN 562 HE21 0.04 -0.07 0.01 -0.04 6.97 6.92 1pmsA5 GLN 562 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.63 1pmsA5 TYR 563 H 0.41 0.20 -0.37 -0.55 8.29 7.99 1pmsA5 TYR 563 HA 0.00 -0.03 0.33 -0.75 4.56 4.11 1pmsA5 TYR 563 HB2 0.00 -0.06 0.04 -0.04 3.06 3.01 1pmsA5 TYR 563 HB3 0.00 0.02 0.10 -0.04 2.98 3.07 1pmsA5 TYR 563 HD2 0.00 0.00 -0.15 -0.04 7.15 6.96 1pmsA5 TYR 563 HE2 0.00 0.02 0.10 -0.04 6.85 6.93 1pmsA5 ARG 564 H -1.48 0.12 -0.28 -0.55 8.46 6.27 1pmsA5 ARG 564 HA -0.24 0.14 0.51 -0.75 4.34 4.00 1pmsA5 ARG 564 HB2 -0.27 -0.08 -0.06 -0.04 1.90 1.45 1pmsA5 ARG 564 HB3 -0.16 0.05 0.12 -0.04 1.80 1.77 1pmsA5 ARG 564 HG2 -0.04 0.03 -0.20 -0.04 1.67 1.43 1pmsA5 ARG 564 HG3 -0.56 -0.20 -0.57 -0.04 1.67 0.30 1pmsA5 ARG 564 HD2 0.26 0.01 -0.03 -0.04 3.22 3.41 1pmsA5 ARG 564 HD3 -0.54 -0.17 0.04 -0.04 3.22 2.51 1pmsA5 SER 565 H -1.44 0.01 0.06 -0.55 8.46 6.54 1pmsA5 SER 565 HA -0.17 0.09 0.30 -0.75 4.49 3.96 1pmsA5 SER 565 HB2 -0.09 -0.01 0.13 -0.04 3.95 3.94 1pmsA5 SER 565 HB3 0.12 0.02 0.10 -0.04 3.93 4.13