============================================================================= 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 96.713 -0.460 7.347 -99.200 -91.000 TRP6 19 1.020 94.808 -1.176 8.610 -99.200 -91.000 PHE 31 1.000 103.961 -2.936 6.320 -99.200 -91.000 HIS 44 0.900 106.158 4.105 -15.547 -99.200 -91.000 HIS 47 0.900 100.996 -0.163 -5.422 -99.200 -91.000 PHE 49 1.000 101.818 -2.154 0.138 -99.200 -91.000 PHE 51 1.000 107.537 -3.660 10.378 -99.200 -91.000 HIS 62 0.900 112.974 -8.918 -14.037 -99.200 -91.000 TYR 75 0.840 102.534 -9.076 -15.911 -99.200 -91.000 PHE 81 1.000 116.994 -3.951 0.055 -99.200 -91.000 PHE 82 1.000 116.570 -6.846 7.167 -99.200 -91.000 TYR 97 0.840 107.562 22.655 -0.922 -99.200 -91.000 HIS 99 0.900 111.919 15.924 -8.047 -99.200 -91.000 PHE 101 1.000 111.146 13.565 1.098 -99.200 -91.000 PHE 113 1.000 111.920 7.983 0.001 -99.200 -91.000 TRP 124 1.040 105.900 6.381 1.578 -99.200 -91.000 TRP6 124 1.020 106.265 4.024 1.460 -99.200 -91.000 TYR 133 0.840 113.852 11.963 17.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmsA12 SER 431 HA 0.00 0.04 0.21 -0.75 4.49 3.99 1pmsA12 SER 431 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1pmsA12 SER 431 HB3 0.00 0.05 0.05 -0.04 3.93 4.00 1pmsA12 LYS 432 H 0.01 0.19 0.04 -0.55 8.42 8.11 1pmsA12 LYS 432 HA 0.01 0.15 0.68 -0.75 4.32 4.41 1pmsA12 LYS 432 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1pmsA12 LYS 432 HB3 0.01 -0.02 0.27 -0.04 1.79 2.02 1pmsA12 LYS 432 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1pmsA12 LYS 432 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1pmsA12 LYS 432 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 1pmsA12 LYS 432 HD3 0.01 -0.03 0.09 -0.04 1.68 1.71 1pmsA12 LYS 432 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1pmsA12 LYS 432 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1pmsA12 GLN 433 H 0.01 0.47 -0.77 -0.55 8.47 7.64 1pmsA12 GLN 433 HA 0.01 0.11 0.60 -0.75 4.36 4.33 1pmsA12 GLN 433 HB2 0.01 0.09 -0.04 -0.04 2.15 2.17 1pmsA12 GLN 433 HB3 0.01 -0.05 0.09 -0.04 2.02 2.02 1pmsA12 GLN 433 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.25 1pmsA12 GLN 433 HG3 0.01 0.09 -0.16 -0.04 2.39 2.29 1pmsA12 GLN 433 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1pmsA12 GLN 433 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1pmsA12 LEU 434 H 0.01 0.17 -0.72 -0.55 8.37 7.29 1pmsA12 LEU 434 HA 0.01 0.09 0.32 -0.75 4.35 4.02 1pmsA12 LEU 434 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 1pmsA12 LEU 434 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1pmsA12 LEU 434 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 1pmsA12 LEU 434 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1pmsA12 LEU 434 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1pmsA12 ALA 435 H 0.03 0.16 -0.44 -0.55 8.40 7.60 1pmsA12 ALA 435 HA 0.04 0.14 0.58 -0.75 4.34 4.35 1pmsA12 ALA 435 HB3 0.06 0.04 0.03 -0.04 1.41 1.49 1pmsA12 ILE 436 H 0.03 0.09 -0.18 -0.55 8.25 7.64 1pmsA12 ILE 436 HA 0.03 0.05 0.48 -0.75 4.18 3.99 1pmsA12 ILE 436 HB 0.01 0.08 0.02 -0.04 1.89 1.96 1pmsA12 ILE 436 HG12 0.02 -0.11 0.15 -0.04 1.49 1.50 1pmsA12 ILE 436 HG13 0.00 0.05 0.03 -0.04 1.21 1.26 1pmsA12 ILE 436 HG23 0.00 0.01 0.05 -0.04 0.93 0.94 1pmsA12 ILE 436 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.76 1pmsA12 LYS 437 H 0.02 0.30 -0.66 -0.55 8.42 7.53 1pmsA12 LYS 437 HA 0.01 0.09 0.48 -0.75 4.32 4.14 1pmsA12 LYS 437 HB2 0.01 -0.02 0.03 -0.04 1.87 1.84 1pmsA12 LYS 437 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 1pmsA12 LYS 437 HG2 0.00 -0.08 -0.18 -0.04 1.46 1.16 1pmsA12 LYS 437 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1pmsA12 LYS 437 HD2 0.02 0.06 -0.00 -0.04 1.69 1.72 1pmsA12 LYS 437 HD3 0.01 -0.11 -0.30 -0.04 1.68 1.24 1pmsA12 LYS 437 HE2 0.01 -0.10 0.06 -0.04 2.99 2.91 1pmsA12 LYS 437 HE3 0.01 0.10 0.09 -0.04 2.99 3.16 1pmsA12 LYS 438 H 0.03 0.30 -0.41 -0.55 8.42 7.79 1pmsA12 LYS 438 HA 0.01 0.08 0.45 -0.75 4.32 4.11 1pmsA12 LYS 438 HB2 0.07 -0.03 0.14 -0.04 1.87 2.01 1pmsA12 LYS 438 HB3 0.04 -0.01 0.04 -0.04 1.79 1.81 1pmsA12 LYS 438 HG2 0.03 -0.01 0.08 -0.04 1.46 1.52 1pmsA12 LYS 438 HG3 0.05 0.20 0.25 -0.04 1.46 1.92 1pmsA12 LYS 438 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1pmsA12 LYS 438 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1pmsA12 LYS 438 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1pmsA12 LYS 438 HE3 0.02 0.11 0.03 -0.04 2.99 3.11 1pmsA12 MET 439 H 0.07 0.28 -0.05 -0.55 8.47 8.22 1pmsA12 MET 439 HA 0.11 -0.01 0.25 -0.75 4.52 4.12 1pmsA12 MET 439 HB2 0.11 -0.00 0.05 -0.04 2.15 2.27 1pmsA12 MET 439 HB3 0.06 0.11 -0.00 -0.04 2.03 2.15 1pmsA12 MET 439 HG2 0.10 -0.07 0.03 -0.04 2.63 2.65 1pmsA12 MET 439 HG3 0.12 -0.00 -0.07 -0.04 2.56 2.57 1pmsA12 MET 439 HE3 0.03 0.00 -0.11 -0.04 2.10 1.98 1pmsA12 ASN 440 H 0.02 0.13 -1.19 -0.55 8.53 6.94 1pmsA12 ASN 440 HA -0.01 0.06 0.45 -0.75 4.76 4.50 1pmsA12 ASN 440 HB2 -0.00 0.23 0.14 -0.04 2.88 3.20 1pmsA12 ASN 440 HB3 -0.01 -0.02 -0.00 -0.04 2.79 2.71 1pmsA12 ASN 440 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1pmsA12 ASN 440 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 1pmsA12 GLU 441 H -0.01 0.49 0.14 -0.55 8.60 8.67 1pmsA12 GLU 441 HA -0.05 0.03 0.42 -0.75 4.29 3.93 1pmsA12 GLU 441 HB2 -0.02 0.10 0.18 -0.04 2.09 2.30 1pmsA12 GLU 441 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.95 1pmsA12 GLU 441 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.31 1pmsA12 GLU 441 HG3 -0.02 0.00 0.07 -0.04 2.34 2.35 1pmsA12 ILE 442 H -0.03 0.37 -0.93 -0.55 8.25 7.10 1pmsA12 ILE 442 HA -0.08 0.07 0.56 -0.75 4.18 3.97 1pmsA12 ILE 442 HB 0.04 0.09 -0.03 -0.04 1.89 1.95 1pmsA12 ILE 442 HG12 -0.01 -0.05 -0.14 -0.04 1.49 1.25 1pmsA12 ILE 442 HG13 0.00 0.20 -0.30 -0.04 1.21 1.07 1pmsA12 ILE 442 HG23 0.12 -0.03 -0.14 -0.04 0.93 0.84 1pmsA12 ILE 442 HD13 0.09 -0.06 -0.33 -0.04 0.88 0.54 1pmsA12 GLN 443 H -0.11 0.58 -0.03 -0.55 8.47 8.37 1pmsA12 GLN 443 HA -0.50 0.00 0.37 -0.75 4.36 3.48 1pmsA12 GLN 443 HB2 -0.10 0.18 0.21 -0.04 2.15 2.40 1pmsA12 GLN 443 HB3 -0.17 -0.01 0.00 -0.04 2.02 1.80 1pmsA12 GLN 443 HG2 -0.30 -0.06 -0.02 -0.04 2.40 1.98 1pmsA12 GLN 443 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 1pmsA12 GLN 443 HE21 0.02 0.04 -0.05 -0.04 6.97 6.95 1pmsA12 GLN 443 HE22 0.08 -0.01 -0.07 -0.04 7.69 7.65 1pmsA12 LYS 444 H -0.16 0.20 -0.57 -0.55 8.42 7.33 1pmsA12 LYS 444 HA -0.19 0.17 0.72 -0.75 4.32 4.27 1pmsA12 LYS 444 HB2 -0.10 0.03 0.03 -0.04 1.87 1.79 1pmsA12 LYS 444 HB3 -0.11 -0.01 -0.00 -0.04 1.79 1.63 1pmsA12 LYS 444 HG2 -0.10 -0.01 -0.12 -0.04 1.46 1.20 1pmsA12 LYS 444 HG3 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1pmsA12 LYS 444 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1pmsA12 LYS 444 HD3 -0.10 0.03 -0.00 -0.04 1.68 1.56 1pmsA12 LYS 444 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 1pmsA12 LYS 444 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 1pmsA12 ASN 445 H -0.16 0.24 -0.23 -0.55 8.53 7.83 1pmsA12 ASN 445 HA -0.16 0.10 0.49 -0.75 4.76 4.44 1pmsA12 ASN 445 HB2 -0.09 0.19 0.19 -0.04 2.88 3.13 1pmsA12 ASN 445 HB3 -0.09 -0.07 0.03 -0.04 2.79 2.62 1pmsA12 ASN 445 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1pmsA12 ASN 445 HD22 -0.03 -0.01 0.11 -0.04 7.74 7.77 1pmsA12 ILE 446 H -0.34 0.06 -0.78 -0.55 8.25 6.64 1pmsA12 ILE 446 HA -0.30 0.11 0.78 -0.75 4.18 4.02 1pmsA12 ILE 446 HB -0.55 0.23 0.00 -0.04 1.89 1.53 1pmsA12 ILE 446 HG12 -1.20 -0.03 -0.11 -0.04 1.49 0.11 1pmsA12 ILE 446 HG13 -0.18 -0.09 -0.04 -0.04 1.21 0.85 1pmsA12 ILE 446 HG23 -0.87 -0.02 -0.26 -0.04 0.93 -0.26 1pmsA12 ILE 446 HD13 0.29 0.00 -0.08 -0.04 0.88 1.05 1pmsA12 ASP 447 H -0.48 0.24 -0.24 -0.55 8.40 7.37 1pmsA12 ASP 447 HA -0.34 0.05 0.37 -0.75 4.63 3.97 1pmsA12 ASP 447 HB2 -0.60 0.01 -0.44 -0.04 2.71 1.65 1pmsA12 ASP 447 HB3 -0.70 -0.05 0.38 -0.04 2.70 2.29 1pmsA12 GLY 448 H -0.58 0.43 -0.02 -0.55 8.43 7.71 1pmsA12 GLY 448 HA2 0.02 -0.04 0.21 -0.51 4.01 3.69 1pmsA12 GLY 448 HA3 0.14 0.09 0.54 -0.51 4.01 4.28 1pmsA12 TRP 449 H 0.22 0.14 0.10 -0.55 7.97 7.87 1pmsA12 TRP 449 HA 0.05 0.26 0.91 -0.75 4.62 5.09 1pmsA12 TRP 449 HB2 0.01 -0.11 0.13 -0.04 3.23 3.23 1pmsA12 TRP 449 HB3 0.00 0.04 -0.06 -0.04 3.23 3.17 1pmsA12 TRP 449 HD1 -0.01 -0.10 -0.11 -0.04 7.22 6.96 1pmsA12 TRP 449 HE1 -0.05 -0.17 0.04 -0.04 10.20 9.98 1pmsA12 TRP 449 HE3 -0.01 -0.03 -0.01 -0.04 7.59 7.50 1pmsA12 TRP 449 HZ2 -0.04 -0.11 0.14 -0.04 7.44 7.39 1pmsA12 TRP 449 HZ3 -0.02 -0.04 -0.01 -0.04 7.13 7.02 1pmsA12 TRP 449 HH2 -0.03 -0.04 -0.03 -0.04 7.19 7.05 1pmsA12 GLU 450 H 0.10 0.16 0.06 -0.55 8.60 8.37 1pmsA12 GLU 450 HA -0.00 0.44 0.72 -0.75 4.29 4.70 1pmsA12 GLU 450 HB2 -0.08 0.08 0.14 -0.04 2.09 2.19 1pmsA12 GLU 450 HB3 -0.03 -0.11 -0.46 -0.04 1.99 1.34 1pmsA12 GLU 450 HG2 0.08 -0.04 -0.11 -0.04 2.34 2.23 1pmsA12 GLU 450 HG3 0.01 -0.02 0.21 -0.04 2.34 2.50 1pmsA12 GLY 451 H -0.31 0.53 -0.00 -0.55 8.43 8.10 1pmsA12 GLY 451 HA2 -0.20 0.02 0.45 -0.51 4.01 3.77 1pmsA12 GLY 451 HA3 -0.37 -0.01 0.48 -0.51 4.01 3.60 1pmsA12 LYS 452 H -0.98 0.20 0.12 -0.55 8.42 7.20 1pmsA12 LYS 452 HA -0.19 0.16 0.83 -0.75 4.32 4.37 1pmsA12 LYS 452 HB2 -0.34 -0.02 -0.09 -0.04 1.87 1.38 1pmsA12 LYS 452 HB3 -0.23 0.06 -0.08 -0.04 1.79 1.50 1pmsA12 LYS 452 HG2 -0.08 -0.10 0.00 -0.04 1.46 1.24 1pmsA12 LYS 452 HG3 -0.13 0.15 0.06 -0.04 1.46 1.51 1pmsA12 LYS 452 HD2 -0.11 0.03 -0.06 -0.04 1.69 1.51 1pmsA12 LYS 452 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.49 1pmsA12 LYS 452 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1pmsA12 LYS 452 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1pmsA12 ASP 453 H -0.01 0.08 -0.07 -0.55 8.40 7.86 1pmsA12 ASP 453 HA 0.54 0.29 0.60 -0.75 4.63 5.31 1pmsA12 ASP 453 HB2 0.47 0.25 -0.11 -0.04 2.71 3.28 1pmsA12 ASP 453 HB3 0.15 -0.42 0.08 -0.04 2.70 2.48 1pmsA12 ILE 454 H 0.04 -0.25 0.16 -0.55 8.25 7.65 1pmsA12 ILE 454 HA 0.02 0.27 0.83 -0.75 4.18 4.55 1pmsA12 ILE 454 HB -0.02 -0.06 0.01 -0.04 1.89 1.78 1pmsA12 ILE 454 HG12 0.02 0.10 -0.01 -0.04 1.49 1.56 1pmsA12 ILE 454 HG13 0.04 -0.03 -0.51 -0.04 1.21 0.67 1pmsA12 ILE 454 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.83 1pmsA12 ILE 454 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1pmsA12 GLY 455 H -0.06 -0.21 0.08 -0.55 8.43 7.70 1pmsA12 GLY 455 HA2 -0.04 0.31 0.84 -0.51 4.01 4.61 1pmsA12 GLY 455 HA3 -0.12 0.08 0.04 -0.51 4.01 3.51 1pmsA12 GLN 456 H -0.02 0.37 -0.00 -0.55 8.47 8.28 1pmsA12 GLN 456 HA -0.02 0.07 0.28 -0.75 4.36 3.93 1pmsA12 GLN 456 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 1pmsA12 GLN 456 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1pmsA12 GLN 456 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 1pmsA12 GLN 456 HG3 -0.01 0.03 -0.26 -0.04 2.39 2.12 1pmsA12 GLN 456 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1pmsA12 GLN 456 HE22 -0.03 0.05 0.06 -0.04 7.69 7.72 1pmsA12 CYS 457 H 0.00 -0.09 -0.60 -0.55 8.50 7.26 1pmsA12 CYS 457 HA 0.05 0.26 0.77 -0.75 4.58 4.91 1pmsA12 CYS 457 HB2 0.02 -0.01 -0.18 -0.04 2.97 2.76 1pmsA12 CYS 457 HB3 0.03 -0.01 -0.07 -0.04 2.97 2.88 1pmsA12 CYS 458 H -0.02 -0.05 -0.32 -0.55 8.50 7.56 1pmsA12 CYS 458 HA 0.34 0.26 0.74 -0.75 4.58 5.16 1pmsA12 CYS 458 HB2 -0.02 -0.11 -0.00 -0.04 2.97 2.80 1pmsA12 CYS 458 HB3 -0.03 0.01 0.19 -0.04 2.97 3.11 1pmsA12 ASN 459 H -0.10 0.31 -0.29 -0.55 8.53 7.90 1pmsA12 ASN 459 HA -2.18 0.10 0.29 -0.75 4.76 2.22 1pmsA12 ASN 459 HB2 -0.26 -0.16 -0.18 -0.04 2.88 2.23 1pmsA12 ASN 459 HB3 -0.10 -0.21 0.23 -0.04 2.79 2.67 1pmsA12 ASN 459 HD21 -0.15 -0.01 0.01 -0.04 7.03 6.84 1pmsA12 ASN 459 HD22 -0.17 -0.13 -0.03 -0.04 7.74 7.36 1pmsA12 GLU 460 H -0.02 -0.25 0.06 -0.55 8.60 7.84 1pmsA12 GLU 460 HA 0.03 -0.12 -0.01 -0.75 4.29 3.44 1pmsA12 GLU 460 HB2 -0.05 0.25 0.10 -0.04 2.09 2.35 1pmsA12 GLU 460 HB3 -0.02 -0.08 -0.17 -0.04 1.99 1.68 1pmsA12 GLU 460 HG2 0.05 -0.21 -0.82 -0.04 2.34 1.32 1pmsA12 GLU 460 HG3 0.06 0.09 -0.29 -0.04 2.34 2.16 1pmsA12 PHE 461 H 0.41 -0.21 -0.98 -0.55 8.34 7.01 1pmsA12 PHE 461 HA 0.18 -0.04 0.55 -0.75 4.62 4.56 1pmsA12 PHE 461 HB2 0.22 -0.07 -0.09 -0.04 3.15 3.17 1pmsA12 PHE 461 HB3 0.14 0.10 -0.08 -0.04 3.06 3.18 1pmsA12 PHE 461 HD2 0.09 -0.14 -0.07 -0.04 7.28 7.12 1pmsA12 PHE 461 HE2 0.10 -0.04 -0.27 -0.04 7.38 7.13 1pmsA12 PHE 461 HZ 0.19 -0.00 -0.18 -0.04 7.32 7.29 1pmsA12 ILE 462 H -0.08 0.05 0.25 -0.55 8.25 7.91 1pmsA12 ILE 462 HA -0.08 0.16 0.90 -0.75 4.18 4.41 1pmsA12 ILE 462 HB -0.18 -0.03 -0.02 -0.04 1.89 1.62 1pmsA12 ILE 462 HG12 -0.05 0.17 -0.05 -0.04 1.49 1.53 1pmsA12 ILE 462 HG13 -0.14 -0.17 0.10 -0.04 1.21 0.96 1pmsA12 ILE 462 HG23 -0.09 0.02 0.05 -0.04 0.93 0.87 1pmsA12 ILE 462 HD13 -0.08 0.03 0.09 -0.04 0.88 0.88 1pmsA12 MET 463 H -0.22 0.21 0.02 -0.55 8.47 7.93 1pmsA12 MET 463 HA -0.60 0.19 0.78 -0.75 4.52 4.13 1pmsA12 MET 463 HB2 -1.93 -0.05 0.05 -0.04 2.15 0.18 1pmsA12 MET 463 HB3 -3.76 -0.04 -0.11 -0.04 2.03 -1.91 1pmsA12 MET 463 HG2 -0.76 0.04 -0.23 -0.04 2.63 1.63 1pmsA12 MET 463 HG3 -0.51 -0.09 -0.82 -0.04 2.56 1.10 1pmsA12 MET 463 HE3 0.09 0.08 -0.05 -0.04 2.10 2.18 1pmsA12 GLU 464 H 0.03 0.24 -0.27 -0.55 8.60 8.05 1pmsA12 GLU 464 HA 0.59 0.17 0.90 -0.75 4.29 5.19 1pmsA12 GLU 464 HB2 0.35 0.11 -0.27 -0.04 2.09 2.23 1pmsA12 GLU 464 HB3 0.58 -0.05 -0.10 -0.04 1.99 2.38 1pmsA12 GLU 464 HG2 0.66 -0.07 -0.18 -0.04 2.34 2.71 1pmsA12 GLU 464 HG3 0.43 0.29 -0.16 -0.04 2.34 2.86 1pmsA12 GLY 465 H 0.46 0.30 -0.10 -0.55 8.43 8.54 1pmsA12 GLY 465 HA2 0.16 0.15 0.45 -0.51 4.01 4.26 1pmsA12 GLY 465 HA3 0.29 -0.06 0.38 -0.51 4.01 4.11 1pmsA12 THR 466 H 0.24 0.18 0.12 -0.55 8.28 8.28 1pmsA12 THR 466 HA 0.01 0.14 0.86 -0.75 4.39 4.64 1pmsA12 THR 466 HB 0.01 -0.03 -0.08 -0.04 4.32 4.17 1pmsA12 THR 466 HG23 0.12 0.08 -0.10 -0.04 1.22 1.27 1pmsA12 LEU 467 H -0.20 0.57 0.23 -0.55 8.37 8.42 1pmsA12 LEU 467 HA -0.19 0.03 0.65 -0.75 4.35 4.08 1pmsA12 LEU 467 HB2 -1.21 -0.02 -0.29 -0.04 1.64 0.09 1pmsA12 LEU 467 HB3 -0.44 0.05 -0.19 -0.04 1.64 1.02 1pmsA12 LEU 467 HG -0.59 -0.00 -0.13 -0.04 1.64 0.88 1pmsA12 LEU 467 HD13 0.08 -0.01 -0.27 -0.04 0.93 0.69 1pmsA12 LEU 467 HD23 -0.62 -0.01 -0.00 -0.04 0.89 0.21 1pmsA12 THR 468 H -0.05 0.44 0.19 -0.55 8.28 8.30 1pmsA12 THR 468 HA -0.04 0.01 0.93 -0.75 4.39 4.53 1pmsA12 THR 468 HB -0.03 0.11 0.16 -0.04 4.32 4.52 1pmsA12 THR 468 HG23 -0.05 -0.04 -0.02 -0.04 1.22 1.07 1pmsA12 ARG 469 H -0.02 0.20 0.07 -0.55 8.46 8.16 1pmsA12 ARG 469 HA 0.02 0.13 0.75 -0.75 4.34 4.48 1pmsA12 ARG 469 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 1pmsA12 ARG 469 HB3 -0.01 0.08 0.15 -0.04 1.80 1.98 1pmsA12 ARG 469 HG2 -0.03 0.03 -0.01 -0.04 1.67 1.62 1pmsA12 ARG 469 HG3 -0.05 -0.04 -0.07 -0.04 1.67 1.47 1pmsA12 ARG 469 HD2 -0.02 0.11 -0.02 -0.04 3.22 3.25 1pmsA12 ARG 469 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1pmsA12 VAL 470 H 0.03 0.22 0.15 -0.55 8.24 8.09 1pmsA12 VAL 470 HA -0.01 -0.06 0.25 -0.75 4.13 3.56 1pmsA12 VAL 470 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 1pmsA12 VAL 470 HG13 -0.04 -0.00 -0.34 -0.04 0.97 0.55 1pmsA12 VAL 470 HG23 0.01 0.09 -0.14 -0.04 0.95 0.87 1pmsA12 GLY 471 H 0.00 0.07 0.14 -0.55 8.43 8.10 1pmsA12 GLY 471 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 1pmsA12 GLY 471 HA3 0.00 0.17 0.68 -0.51 4.01 4.35 1pmsA12 ALA 472 H 0.01 0.05 -0.14 -0.55 8.40 7.77 1pmsA12 ALA 472 HA 0.01 0.11 0.73 -0.75 4.34 4.44 1pmsA12 ALA 472 HB3 0.03 0.06 -0.10 -0.04 1.41 1.36 1pmsA12 LYS 473 H 0.01 0.20 0.03 -0.55 8.42 8.11 1pmsA12 LYS 473 HA -0.03 0.08 0.58 -0.75 4.32 4.19 1pmsA12 LYS 473 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 1pmsA12 LYS 473 HB3 -0.04 0.03 0.21 -0.04 1.79 1.95 1pmsA12 LYS 473 HG2 -0.20 0.01 0.11 -0.04 1.46 1.34 1pmsA12 LYS 473 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 1pmsA12 LYS 473 HD2 -0.09 -0.00 0.03 -0.04 1.69 1.59 1pmsA12 LYS 473 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.61 1pmsA12 LYS 473 HE2 -0.03 -0.00 0.05 -0.04 2.99 2.96 1pmsA12 LYS 473 HE3 -0.07 0.01 0.09 -0.04 2.99 2.98 1pmsA12 HIS 474 H 0.04 0.43 -0.44 -0.55 8.41 7.89 1pmsA12 HIS 474 HA -0.01 -0.08 0.36 -0.75 4.63 4.15 1pmsA12 HIS 474 HB2 -0.01 -0.01 -0.55 -0.04 3.26 2.65 1pmsA12 HIS 474 HB3 -0.01 0.07 0.04 -0.04 3.20 3.25 1pmsA12 HIS 474 HD2 -0.00 -0.03 0.06 -0.04 6.97 6.95 1pmsA12 HIS 474 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 1pmsA12 GLU 475 H 0.13 0.06 0.08 -0.55 8.60 8.32 1pmsA12 GLU 475 HA 0.00 -0.15 0.44 -0.75 4.29 3.82 1pmsA12 GLU 475 HB2 0.02 0.01 -0.00 -0.04 2.09 2.07 1pmsA12 GLU 475 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 1pmsA12 GLU 475 HG2 -0.02 -0.03 -0.19 -0.04 2.34 2.05 1pmsA12 GLU 475 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1pmsA12 ARG 476 H -0.06 0.50 0.34 -0.55 8.46 8.69 1pmsA12 ARG 476 HA -0.05 0.09 0.75 -0.75 4.34 4.38 1pmsA12 ARG 476 HB2 -0.05 0.04 -0.08 -0.04 1.90 1.77 1pmsA12 ARG 476 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 1pmsA12 ARG 476 HG2 -0.03 -0.31 -0.15 -0.04 1.67 1.13 1pmsA12 ARG 476 HG3 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1pmsA12 ARG 476 HD2 -0.01 0.15 -0.01 -0.04 3.22 3.31 1pmsA12 ARG 476 HD3 0.01 0.27 -0.06 -0.04 3.22 3.41 1pmsA12 HIS 477 H 0.01 0.27 0.27 -0.55 8.41 8.41 1pmsA12 HIS 477 HA -0.15 0.02 0.59 -0.75 4.63 4.33 1pmsA12 HIS 477 HB2 -0.07 0.10 0.29 -0.04 3.26 3.54 1pmsA12 HIS 477 HB3 -0.17 -0.03 0.06 -0.04 3.20 3.01 1pmsA12 HIS 477 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.95 1pmsA12 HIS 477 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.68 1pmsA12 ILE 478 H -0.21 0.36 0.23 -0.55 8.25 8.08 1pmsA12 ILE 478 HA -0.08 0.16 0.97 -0.75 4.18 4.48 1pmsA12 ILE 478 HB -0.69 -0.13 -0.23 -0.04 1.89 0.80 1pmsA12 ILE 478 HG12 -0.22 0.24 -0.93 -0.04 1.49 0.54 1pmsA12 ILE 478 HG13 -0.47 -0.29 -0.04 -0.04 1.21 0.36 1pmsA12 ILE 478 HG23 -0.31 0.01 -0.06 -0.04 0.93 0.53 1pmsA12 ILE 478 HD13 -0.45 0.00 -0.19 -0.04 0.88 0.20 1pmsA12 PHE 479 H 0.40 0.62 0.20 -0.55 8.34 9.01 1pmsA12 PHE 479 HA 0.44 0.15 0.81 -0.75 4.62 5.27 1pmsA12 PHE 479 HB2 0.23 -0.05 -0.16 -0.04 3.15 3.13 1pmsA12 PHE 479 HB3 0.35 -0.03 -0.06 -0.04 3.06 3.28 1pmsA12 PHE 479 HD2 0.08 -0.06 0.00 -0.04 7.28 7.26 1pmsA12 PHE 479 HE2 -0.09 -0.04 -0.04 -0.04 7.38 7.17 1pmsA12 PHE 479 HZ -0.22 0.08 0.07 -0.04 7.32 7.21 1pmsA12 LEU 480 H 0.54 0.44 0.26 -0.55 8.37 9.06 1pmsA12 LEU 480 HA 0.05 0.29 0.96 -0.75 4.35 4.90 1pmsA12 LEU 480 HB2 0.29 0.03 -0.24 -0.04 1.64 1.69 1pmsA12 LEU 480 HB3 -0.41 -0.10 -0.03 -0.04 1.64 1.07 1pmsA12 LEU 480 HG -0.10 0.16 -0.25 -0.04 1.64 1.41 1pmsA12 LEU 480 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1pmsA12 LEU 480 HD23 -0.25 -0.05 -0.46 -0.04 0.89 0.09 1pmsA12 PHE 481 H -0.47 0.47 0.11 -0.55 8.34 7.90 1pmsA12 PHE 481 HA -0.45 -0.12 0.78 -0.75 4.62 4.07 1pmsA12 PHE 481 HB2 -0.67 0.17 0.03 -0.04 3.15 2.64 1pmsA12 PHE 481 HB3 -2.66 -0.01 -0.26 -0.04 3.06 0.09 1pmsA12 PHE 481 HD2 -0.28 0.14 -0.22 -0.04 7.28 6.88 1pmsA12 PHE 481 HE2 -0.02 0.05 -0.19 -0.04 7.38 7.18 1pmsA12 PHE 481 HZ -0.00 0.05 -0.13 -0.04 7.32 7.20 1pmsA12 ASP 482 H -0.12 0.12 0.04 -0.55 8.40 7.89 1pmsA12 ASP 482 HA -0.11 0.09 0.40 -0.75 4.63 4.26 1pmsA12 ASP 482 HB2 0.06 0.05 -0.04 -0.04 2.71 2.74 1pmsA12 ASP 482 HB3 -0.10 -0.01 -0.28 -0.04 2.70 2.26 1pmsA12 GLY 483 H -0.67 0.17 0.28 -0.55 8.43 7.66 1pmsA12 GLY 483 HA2 -0.18 0.56 0.58 -0.51 4.01 4.46 1pmsA12 GLY 483 HA3 -0.19 -0.01 0.18 -0.51 4.01 3.48 1pmsA12 LEU 484 H -0.65 0.31 -0.32 -0.55 8.37 7.17 1pmsA12 LEU 484 HA -0.12 0.22 1.00 -0.75 4.35 4.70 1pmsA12 LEU 484 HB2 -0.97 0.03 -0.12 -0.04 1.64 0.54 1pmsA12 LEU 484 HB3 -0.31 -0.09 0.17 -0.04 1.64 1.36 1pmsA12 LEU 484 HG 0.13 0.04 -0.00 -0.04 1.64 1.76 1pmsA12 LEU 484 HD13 0.45 -0.01 -0.07 -0.04 0.93 1.26 1pmsA12 LEU 484 HD23 0.05 0.03 -0.20 -0.04 0.89 0.73 1pmsA12 MET 485 H -0.02 0.40 0.10 -0.55 8.47 8.41 1pmsA12 MET 485 HA 0.10 0.16 0.94 -0.75 4.52 4.96 1pmsA12 MET 485 HB2 0.01 -0.04 -0.05 -0.04 2.15 2.03 1pmsA12 MET 485 HB3 0.07 -0.09 0.10 -0.04 2.03 2.07 1pmsA12 MET 485 HG2 0.08 0.07 -0.23 -0.04 2.63 2.51 1pmsA12 MET 485 HG3 0.21 0.05 -0.06 -0.04 2.56 2.73 1pmsA12 MET 485 HE3 -0.13 -0.01 -0.17 -0.04 2.10 1.75 1pmsA12 ILE 486 H 0.28 0.43 0.30 -0.55 8.25 8.71 1pmsA12 ILE 486 HA 0.16 0.15 0.90 -0.75 4.18 4.63 1pmsA12 ILE 486 HB 0.27 0.05 0.03 -0.04 1.89 2.21 1pmsA12 ILE 486 HG12 0.49 -0.03 -0.09 -0.04 1.49 1.82 1pmsA12 ILE 486 HG13 0.62 0.03 -0.04 -0.04 1.21 1.78 1pmsA12 ILE 486 HG23 0.19 -0.03 -0.07 -0.04 0.93 0.98 1pmsA12 ILE 486 HD13 0.41 -0.01 -0.13 -0.04 0.88 1.11 1pmsA12 CYS 487 H 0.15 0.58 0.34 -0.55 8.50 9.01 1pmsA12 CYS 487 HA 0.08 0.11 0.78 -0.75 4.58 4.79 1pmsA12 CYS 487 HB2 0.08 -0.01 -0.32 -0.04 2.97 2.68 1pmsA12 CYS 487 HB3 0.06 -0.12 -0.09 -0.04 2.97 2.79 1pmsA12 CYS 488 H 0.03 0.65 0.10 -0.55 8.50 8.72 1pmsA12 CYS 488 HA 0.07 0.26 1.00 -0.75 4.58 5.16 1pmsA12 CYS 488 HB2 0.13 0.02 -0.12 -0.04 2.97 2.96 1pmsA12 CYS 488 HB3 0.09 -0.08 0.08 -0.04 2.97 3.02 1pmsA12 LYS 489 H 0.03 0.20 0.10 -0.55 8.42 8.20 1pmsA12 LYS 489 HA 0.00 0.08 0.92 -0.75 4.32 4.57 1pmsA12 LYS 489 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 1pmsA12 LYS 489 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 1pmsA12 LYS 489 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1pmsA12 LYS 489 HG3 0.01 0.07 -0.09 -0.04 1.46 1.42 1pmsA12 LYS 489 HD2 0.03 0.01 -0.07 -0.04 1.69 1.61 1pmsA12 LYS 489 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.47 1pmsA12 LYS 489 HE2 0.00 -0.05 -0.12 -0.04 2.99 2.78 1pmsA12 LYS 489 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1pmsA12 SER 490 H -0.01 0.11 0.15 -0.55 8.46 8.17 1pmsA12 SER 490 HA 0.06 0.07 0.46 -0.75 4.49 4.33 1pmsA12 SER 490 HB2 -0.02 0.11 -0.01 -0.04 3.95 3.98 1pmsA12 SER 490 HB3 0.04 -0.03 0.14 -0.04 3.93 4.04 1pmsA12 ASN 491 H 0.01 0.07 0.14 -0.55 8.53 8.20 1pmsA12 ASN 491 HA -0.03 -0.10 0.39 -0.75 4.76 4.26 1pmsA12 ASN 491 HB2 -0.12 0.05 0.15 -0.04 2.88 2.91 1pmsA12 ASN 491 HB3 -0.38 -0.11 0.26 -0.04 2.79 2.53 1pmsA12 ASN 491 HD21 -0.24 -0.01 0.05 -0.04 7.03 6.79 1pmsA12 ASN 491 HD22 -0.20 -0.03 0.05 -0.04 7.74 7.52 1pmsA12 HIS 492 H 0.01 -0.03 0.15 -0.55 8.41 7.99 1pmsA12 HIS 492 HA -0.02 0.08 0.38 -0.75 4.63 4.32 1pmsA12 HIS 492 HB2 -0.01 -0.12 0.17 -0.04 3.26 3.27 1pmsA12 HIS 492 HB3 -0.00 -0.00 0.11 -0.04 3.20 3.26 1pmsA12 HIS 492 HD2 0.00 -0.04 -0.05 -0.04 6.97 6.84 1pmsA12 HIS 492 HE1 -0.02 -0.08 -0.24 -0.04 7.75 7.38 1pmsA12 GLY 493 H -0.20 0.06 0.06 -0.55 8.43 7.80 1pmsA12 GLY 493 HA2 -0.13 0.18 0.68 -0.51 4.01 4.23 1pmsA12 GLY 493 HA3 -0.17 -0.08 0.42 -0.51 4.01 3.66 1pmsA12 GLN 494 H -0.22 0.03 0.14 -0.55 8.47 7.88 1pmsA12 GLN 494 HA -0.15 0.10 0.49 -0.75 4.36 4.05 1pmsA12 GLN 494 HB2 -0.10 0.02 0.07 -0.04 2.15 2.10 1pmsA12 GLN 494 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 1pmsA12 GLN 494 HG2 -0.07 0.02 0.01 -0.04 2.40 2.31 1pmsA12 GLN 494 HG3 -0.10 -0.11 0.11 -0.04 2.39 2.25 1pmsA12 GLN 494 HE21 -0.05 -0.04 0.04 -0.04 6.97 6.88 1pmsA12 GLN 494 HE22 -0.03 -0.00 0.02 -0.04 7.69 7.63 1pmsA12 PRO 495 HA 0.33 0.08 0.35 -0.51 4.44 4.68 1pmsA12 PRO 495 HB2 0.06 -0.13 -0.03 -0.04 2.28 2.15 1pmsA12 PRO 495 HB3 0.12 -0.06 -0.03 -0.04 2.02 2.01 1pmsA12 PRO 495 HG2 0.01 0.43 0.01 -0.04 2.03 2.45 1pmsA12 PRO 495 HG3 0.03 -0.13 -0.35 -0.04 2.03 1.53 1pmsA12 PRO 495 HD2 -0.04 0.12 0.09 -0.04 3.68 3.82 1pmsA12 PRO 495 HD3 -0.04 0.18 0.11 -0.04 3.65 3.86 1pmsA12 ARG 496 H 0.07 -0.04 0.03 -0.55 8.46 7.97 1pmsA12 ARG 496 HA 0.03 0.25 0.85 -0.75 4.34 4.72 1pmsA12 ARG 496 HB2 0.04 -0.19 0.23 -0.04 1.90 1.94 1pmsA12 ARG 496 HB3 0.03 0.05 0.07 -0.04 1.80 1.91 1pmsA12 ARG 496 HG2 0.05 0.06 -0.04 -0.04 1.67 1.69 1pmsA12 ARG 496 HG3 0.09 -0.05 -0.25 -0.04 1.67 1.41 1pmsA12 ARG 496 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1pmsA12 ARG 496 HD3 0.04 -0.06 0.03 -0.04 3.22 3.19 1pmsA12 LEU 497 H 0.03 -0.00 0.16 -0.55 8.37 8.01 1pmsA12 LEU 497 HA 0.01 0.18 0.73 -0.75 4.35 4.53 1pmsA12 LEU 497 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1pmsA12 LEU 497 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 1pmsA12 LEU 497 HG 0.02 -0.06 0.15 -0.04 1.64 1.70 1pmsA12 LEU 497 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1pmsA12 LEU 497 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 1pmsA12 PRO 498 HA 0.01 0.21 0.46 -0.51 4.44 4.61 1pmsA12 PRO 498 HB2 0.02 -0.18 0.11 -0.04 2.28 2.20 1pmsA12 PRO 498 HB3 0.01 0.14 0.10 -0.04 2.02 2.24 1pmsA12 PRO 498 HG2 0.03 -0.09 0.02 -0.04 2.03 1.94 1pmsA12 PRO 498 HG3 0.02 0.14 0.06 -0.04 2.03 2.21 1pmsA12 PRO 498 HD2 0.03 -0.14 0.19 -0.04 3.68 3.72 1pmsA12 PRO 498 HD3 0.02 0.18 0.24 -0.04 3.65 4.04 1pmsA12 GLY 499 H 0.02 0.15 0.04 -0.55 8.43 8.09 1pmsA12 GLY 499 HA2 0.01 0.28 0.71 -0.51 4.01 4.50 1pmsA12 GLY 499 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1pmsA12 ALA 500 H 0.04 0.04 -0.55 -0.55 8.40 7.38 1pmsA12 ALA 500 HA 0.06 -0.04 0.21 -0.75 4.34 3.82 1pmsA12 ALA 500 HB3 0.07 0.04 0.01 -0.04 1.41 1.49 1pmsA12 SER 501 H 0.02 0.02 -0.12 -0.55 8.46 7.83 1pmsA12 SER 501 HA 0.02 0.28 0.82 -0.75 4.49 4.85 1pmsA12 SER 501 HB2 0.01 -0.05 0.15 -0.04 3.95 4.03 1pmsA12 SER 501 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1pmsA12 SER 502 H 0.02 0.08 -0.30 -0.55 8.46 7.71 1pmsA12 SER 502 HA 0.01 0.12 0.40 -0.75 4.49 4.27 1pmsA12 SER 502 HB2 0.01 -0.01 -0.48 -0.04 3.95 3.43 1pmsA12 SER 502 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.75 1pmsA12 ALA 503 H 0.01 -0.04 -0.11 -0.55 8.40 7.71 1pmsA12 ALA 503 HA 0.01 0.28 0.78 -0.75 4.34 4.65 1pmsA12 ALA 503 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1pmsA12 GLU 504 H 0.03 0.17 -0.11 -0.55 8.60 8.15 1pmsA12 GLU 504 HA 0.02 0.10 0.74 -0.75 4.29 4.39 1pmsA12 GLU 504 HB2 0.05 0.03 0.04 -0.04 2.09 2.17 1pmsA12 GLU 504 HB3 0.04 0.13 0.09 -0.04 1.99 2.21 1pmsA12 GLU 504 HG2 0.06 -0.03 0.13 -0.04 2.34 2.45 1pmsA12 GLU 504 HG3 0.08 0.04 -0.03 -0.04 2.34 2.39 1pmsA12 TYR 505 H -0.00 0.15 0.17 -0.55 8.29 8.05 1pmsA12 TYR 505 HA 0.00 -0.07 0.39 -0.75 4.56 4.12 1pmsA12 TYR 505 HB2 0.01 -0.04 -0.42 -0.04 3.06 2.56 1pmsA12 TYR 505 HB3 0.00 0.07 0.29 -0.04 2.98 3.30 1pmsA12 TYR 505 HD2 0.00 -0.01 0.04 -0.04 7.15 7.15 1pmsA12 TYR 505 HE2 -0.00 -0.01 0.04 -0.04 6.85 6.84 1pmsA12 ARG 506 H 0.05 0.07 -0.43 -0.55 8.46 7.60 1pmsA12 ARG 506 HA 0.07 0.04 0.33 -0.75 4.34 4.02 1pmsA12 ARG 506 HB2 0.06 0.25 -0.50 -0.04 1.90 1.67 1pmsA12 ARG 506 HB3 0.03 -0.09 -0.04 -0.04 1.80 1.67 1pmsA12 ARG 506 HG2 0.04 0.02 0.08 -0.04 1.67 1.77 1pmsA12 ARG 506 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 1pmsA12 ARG 506 HD2 0.02 -0.05 -0.26 -0.04 3.22 2.89 1pmsA12 ARG 506 HD3 0.03 0.01 -0.20 -0.04 3.22 3.02 1pmsA12 LEU 507 H 0.03 0.31 0.08 -0.55 8.37 8.24 1pmsA12 LEU 507 HA -0.03 0.17 0.92 -0.75 4.35 4.67 1pmsA12 LEU 507 HB2 -0.08 -0.06 -0.11 -0.04 1.64 1.35 1pmsA12 LEU 507 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.48 1pmsA12 LEU 507 HG -0.13 0.09 0.03 -0.04 1.64 1.58 1pmsA12 LEU 507 HD13 -0.30 -0.00 -0.04 -0.04 0.93 0.55 1pmsA12 LEU 507 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1pmsA12 LYS 508 H 0.00 0.20 0.09 -0.55 8.42 8.16 1pmsA12 LYS 508 HA 0.05 0.25 0.98 -0.75 4.32 4.85 1pmsA12 LYS 508 HB2 0.07 0.07 0.07 -0.04 1.87 2.04 1pmsA12 LYS 508 HB3 0.05 0.01 -0.16 -0.04 1.79 1.65 1pmsA12 LYS 508 HG2 0.02 -0.07 0.16 -0.04 1.46 1.53 1pmsA12 LYS 508 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1pmsA12 LYS 508 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.60 1pmsA12 LYS 508 HD3 0.04 0.04 -0.09 -0.04 1.68 1.62 1pmsA12 LYS 508 HE2 0.02 0.02 -0.16 -0.04 2.99 2.83 1pmsA12 LYS 508 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1pmsA12 GLU 509 H 0.07 0.23 0.15 -0.55 8.60 8.50 1pmsA12 GLU 509 HA -0.00 0.18 0.85 -0.75 4.29 4.57 1pmsA12 GLU 509 HB2 0.21 0.01 0.01 -0.04 2.09 2.28 1pmsA12 GLU 509 HB3 0.09 0.01 -0.00 -0.04 1.99 2.05 1pmsA12 GLU 509 HG2 0.07 -0.03 -0.04 -0.04 2.34 2.31 1pmsA12 GLU 509 HG3 0.12 -0.03 -0.05 -0.04 2.34 2.35 1pmsA12 LYS 510 H -0.17 0.21 0.16 -0.55 8.42 8.06 1pmsA12 LYS 510 HA 0.06 0.23 0.76 -0.75 4.32 4.61 1pmsA12 LYS 510 HB2 -0.07 -0.00 -0.09 -0.04 1.87 1.67 1pmsA12 LYS 510 HB3 0.01 0.07 -0.21 -0.04 1.79 1.62 1pmsA12 LYS 510 HG2 -0.08 0.04 -0.08 -0.04 1.46 1.29 1pmsA12 LYS 510 HG3 -0.27 -0.05 0.16 -0.04 1.46 1.27 1pmsA12 LYS 510 HD2 -0.43 -0.02 -0.20 -0.04 1.69 1.00 1pmsA12 LYS 510 HD3 -0.10 0.01 -0.14 -0.04 1.68 1.40 1pmsA12 LYS 510 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1pmsA12 LYS 510 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 1pmsA12 PHE 511 H 0.05 0.50 0.14 -0.55 8.34 8.48 1pmsA12 PHE 511 HA -0.47 0.19 0.86 -0.75 4.62 4.45 1pmsA12 PHE 511 HB2 -0.10 0.07 -0.04 -0.04 3.15 3.04 1pmsA12 PHE 511 HB3 -0.11 -0.03 -0.06 -0.04 3.06 2.81 1pmsA12 PHE 511 HD2 -0.07 -0.03 -0.19 -0.04 7.28 6.95 1pmsA12 PHE 511 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 1pmsA12 PHE 511 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 1pmsA12 PHE 512 H -0.12 0.16 0.10 -0.55 8.34 7.93 1pmsA12 PHE 512 HA -0.02 0.29 0.85 -0.75 4.62 4.99 1pmsA12 PHE 512 HB2 0.03 -0.05 0.25 -0.04 3.15 3.34 1pmsA12 PHE 512 HB3 -0.01 0.07 0.13 -0.04 3.06 3.21 1pmsA12 PHE 512 HD2 0.00 0.05 0.03 -0.04 7.28 7.32 1pmsA12 PHE 512 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.30 1pmsA12 PHE 512 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 1pmsA12 MET 513 H 0.01 0.28 -0.32 -0.55 8.47 7.89 1pmsA12 MET 513 HA 0.03 0.10 0.63 -0.75 4.52 4.53 1pmsA12 MET 513 HB2 -0.06 -0.11 -0.17 -0.04 2.15 1.78 1pmsA12 MET 513 HB3 -0.05 0.14 0.10 -0.04 2.03 2.17 1pmsA12 MET 513 HG2 -0.03 0.01 -0.14 -0.04 2.63 2.44 1pmsA12 MET 513 HG3 -0.02 0.01 -0.12 -0.04 2.56 2.39 1pmsA12 MET 513 HE3 -0.08 0.01 -0.19 -0.04 2.10 1.80 1pmsA12 ARG 514 H 0.05 0.15 -0.34 -0.55 8.46 7.76 1pmsA12 ARG 514 HA -0.04 0.34 0.93 -0.75 4.34 4.82 1pmsA12 ARG 514 HB2 -0.03 0.27 0.11 -0.04 1.90 2.21 1pmsA12 ARG 514 HB3 -0.05 -0.10 -0.00 -0.04 1.80 1.60 1pmsA12 ARG 514 HG2 0.00 0.03 -0.19 -0.04 1.67 1.47 1pmsA12 ARG 514 HG3 -0.03 0.01 -0.04 -0.04 1.67 1.57 1pmsA12 ARG 514 HD2 0.08 -0.14 -0.13 -0.04 3.22 2.99 1pmsA12 ARG 514 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 1pmsA12 LYS 515 H 0.04 -0.04 0.06 -0.55 8.42 7.92 1pmsA12 LYS 515 HA 0.00 0.33 0.91 -0.75 4.32 4.81 1pmsA12 LYS 515 HB2 0.02 -0.01 0.24 -0.04 1.87 2.08 1pmsA12 LYS 515 HB3 0.00 0.07 0.04 -0.04 1.79 1.86 1pmsA12 LYS 515 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 1pmsA12 LYS 515 HG3 0.05 -0.12 0.10 -0.04 1.46 1.45 1pmsA12 LYS 515 HD2 0.05 0.06 -0.16 -0.04 1.69 1.60 1pmsA12 LYS 515 HD3 0.06 -0.04 0.06 -0.04 1.68 1.72 1pmsA12 LYS 515 HE2 0.14 0.21 0.16 -0.04 2.99 3.45 1pmsA12 LYS 515 HE3 0.09 -0.08 0.02 -0.04 2.99 2.98 1pmsA12 VAL 516 H 0.01 0.17 -0.37 -0.55 8.24 7.50 1pmsA12 VAL 516 HA 0.02 0.28 0.95 -0.75 4.13 4.64 1pmsA12 VAL 516 HB 0.03 -0.04 -0.11 -0.04 2.12 1.96 1pmsA12 VAL 516 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 1pmsA12 VAL 516 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.76 1pmsA12 GLN 517 H 0.03 0.20 0.21 -0.55 8.47 8.37 1pmsA12 GLN 517 HA 0.03 0.18 0.84 -0.75 4.36 4.66 1pmsA12 GLN 517 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 1pmsA12 GLN 517 HB3 0.03 0.07 -0.07 -0.04 2.02 2.01 1pmsA12 GLN 517 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 1pmsA12 GLN 517 HG3 0.01 0.06 -0.58 -0.04 2.39 1.84 1pmsA12 GLN 517 HE21 0.00 0.02 -0.19 -0.04 6.97 6.76 1pmsA12 GLN 517 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 1pmsA12 ILE 518 H 0.07 0.17 0.10 -0.55 8.25 8.04 1pmsA12 ILE 518 HA 0.14 0.06 0.54 -0.75 4.18 4.17 1pmsA12 ILE 518 HB 0.17 0.01 -0.00 -0.04 1.89 2.03 1pmsA12 ILE 518 HG12 0.20 -0.01 -0.48 -0.04 1.49 1.17 1pmsA12 ILE 518 HG13 0.25 -0.11 -0.14 -0.04 1.21 1.17 1pmsA12 ILE 518 HG23 0.08 0.03 0.13 -0.04 0.93 1.12 1pmsA12 ILE 518 HD13 -0.00 0.05 -0.01 -0.04 0.88 0.88 1pmsA12 ASN 519 H 0.12 0.20 -0.06 -0.55 8.53 8.24 1pmsA12 ASN 519 HA 0.07 0.19 0.93 -0.75 4.76 5.19 1pmsA12 ASN 519 HB2 0.05 0.23 0.25 -0.04 2.88 3.36 1pmsA12 ASN 519 HB3 0.03 -0.01 -0.01 -0.04 2.79 2.75 1pmsA12 ASN 519 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.93 1pmsA12 ASN 519 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.65 1pmsA12 ASP 520 H 0.09 0.21 0.06 -0.55 8.40 8.21 1pmsA12 ASP 520 HA -0.02 -0.04 0.58 -0.75 4.63 4.40 1pmsA12 ASP 520 HB2 -0.05 0.05 0.10 -0.04 2.71 2.77 1pmsA12 ASP 520 HB3 0.16 -0.02 0.13 -0.04 2.70 2.92 1pmsA12 LYS 521 H -0.19 0.05 0.25 -0.55 8.42 7.98 1pmsA12 LYS 521 HA -0.06 0.22 0.64 -0.75 4.32 4.36 1pmsA12 LYS 521 HB2 -0.12 -0.08 0.05 -0.04 1.87 1.68 1pmsA12 LYS 521 HB3 -0.06 -0.07 0.05 -0.04 1.79 1.66 1pmsA12 LYS 521 HG2 -0.04 0.10 -0.15 -0.04 1.46 1.33 1pmsA12 LYS 521 HG3 -0.05 -0.00 -0.05 -0.04 1.46 1.32 1pmsA12 LYS 521 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1pmsA12 LYS 521 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1pmsA12 LYS 521 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.86 1pmsA12 LYS 521 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 1pmsA12 ASP 522 H -0.06 0.18 -0.03 -0.55 8.40 7.95 1pmsA12 ASP 522 HA -0.09 0.19 0.80 -0.75 4.63 4.77 1pmsA12 ASP 522 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 1pmsA12 ASP 522 HB3 -0.05 0.06 -0.09 -0.04 2.70 2.59 1pmsA12 ASP 523 H -0.06 0.04 -0.12 -0.55 8.40 7.71 1pmsA12 ASP 523 HA -0.03 0.02 0.33 -0.75 4.63 4.20 1pmsA12 ASP 523 HB2 0.00 -0.07 -0.01 -0.04 2.71 2.59 1pmsA12 ASP 523 HB3 -0.06 0.07 -0.08 -0.04 2.70 2.60 1pmsA12 THR 524 H -0.02 0.33 -0.03 -0.55 8.28 8.00 1pmsA12 THR 524 HA -0.02 0.21 0.96 -0.75 4.39 4.79 1pmsA12 THR 524 HB 0.00 -0.18 0.04 -0.04 4.32 4.14 1pmsA12 THR 524 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 1pmsA12 SER 525 H -0.01 0.19 0.13 -0.55 8.46 8.22 1pmsA12 SER 525 HA -0.01 0.09 0.29 -0.75 4.49 4.11 1pmsA12 SER 525 HB2 -0.01 0.02 0.12 -0.04 3.95 4.05 1pmsA12 SER 525 HB3 0.00 -0.02 0.03 -0.04 3.93 3.89 1pmsA12 GLU 526 H 0.02 -0.10 -0.69 -0.55 8.60 7.28 1pmsA12 GLU 526 HA 0.06 0.08 0.46 -0.75 4.29 4.13 1pmsA12 GLU 526 HB2 0.04 -0.05 0.03 -0.04 2.09 2.07 1pmsA12 GLU 526 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 1pmsA12 GLU 526 HG2 0.01 -0.08 -0.03 -0.04 2.34 2.21 1pmsA12 GLU 526 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 1pmsA12 TYR 527 H 0.08 0.26 -0.04 -0.55 8.29 8.04 1pmsA12 TYR 527 HA -0.01 0.09 0.41 -0.75 4.56 4.30 1pmsA12 TYR 527 HB2 -0.01 0.00 -0.43 -0.04 3.06 2.59 1pmsA12 TYR 527 HB3 -0.01 0.09 -0.02 -0.04 2.98 3.00 1pmsA12 TYR 527 HD2 0.00 0.20 0.13 -0.04 7.15 7.45 1pmsA12 TYR 527 HE2 0.02 -0.02 0.04 -0.04 6.85 6.85 1pmsA12 LYS 528 H -0.51 0.09 0.12 -0.55 8.42 7.57 1pmsA12 LYS 528 HA -0.12 0.07 0.71 -0.75 4.32 4.23 1pmsA12 LYS 528 HB2 -0.29 0.00 0.11 -0.04 1.87 1.65 1pmsA12 LYS 528 HB3 -0.34 -0.14 0.25 -0.04 1.79 1.52 1pmsA12 LYS 528 HG2 -0.24 0.27 0.10 -0.04 1.46 1.55 1pmsA12 LYS 528 HG3 -0.29 -0.03 -0.09 -0.04 1.46 1.01 1pmsA12 LYS 528 HD2 -0.47 0.01 0.01 -0.04 1.69 1.20 1pmsA12 LYS 528 HD3 -0.31 -0.04 0.04 -0.04 1.68 1.33 1pmsA12 LYS 528 HE2 -0.15 0.04 0.01 -0.04 2.99 2.85 1pmsA12 LYS 528 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.83 1pmsA12 HIS 529 H -0.20 0.06 0.21 -0.55 8.41 7.94 1pmsA12 HIS 529 HA -0.06 0.19 0.72 -0.75 4.63 4.73 1pmsA12 HIS 529 HB2 -0.06 0.07 -0.17 -0.04 3.26 3.06 1pmsA12 HIS 529 HB3 -0.12 -0.09 0.04 -0.04 3.20 2.98 1pmsA12 HIS 529 HD2 -0.03 0.04 0.10 -0.04 6.97 7.04 1pmsA12 HIS 529 HE1 -0.04 -0.00 -0.06 -0.04 7.75 7.61 1pmsA12 ALA 530 H -0.34 -0.01 0.21 -0.55 8.40 7.71 1pmsA12 ALA 530 HA -0.42 0.06 0.82 -0.75 4.34 4.05 1pmsA12 ALA 530 HB3 -0.37 0.07 0.12 -0.04 1.41 1.18 1pmsA12 PHE 531 H -0.35 0.67 0.46 -0.55 8.34 8.56 1pmsA12 PHE 531 HA -0.18 0.10 0.78 -0.75 4.62 4.57 1pmsA12 PHE 531 HB2 -1.16 -0.02 0.01 -0.04 3.15 1.94 1pmsA12 PHE 531 HB3 -0.19 -0.04 -0.01 -0.04 3.06 2.78 1pmsA12 PHE 531 HD2 -0.33 -0.05 -0.11 -0.04 7.28 6.74 1pmsA12 PHE 531 HE2 -0.05 -0.08 -0.04 -0.04 7.38 7.17 1pmsA12 PHE 531 HZ 0.00 -0.06 -0.33 -0.04 7.32 6.88 1pmsA12 GLU 532 H 0.09 0.31 0.10 -0.55 8.60 8.55 1pmsA12 GLU 532 HA 0.07 0.12 1.00 -0.75 4.29 4.72 1pmsA12 GLU 532 HB2 -0.01 -0.02 -0.07 -0.04 2.09 1.95 1pmsA12 GLU 532 HB3 0.02 0.10 0.20 -0.04 1.99 2.27 1pmsA12 GLU 532 HG2 0.04 0.12 -0.24 -0.04 2.34 2.21 1pmsA12 GLU 532 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 1pmsA12 ILE 533 H 0.21 0.45 0.01 -0.55 8.25 8.36 1pmsA12 ILE 533 HA 0.11 0.45 0.93 -0.75 4.18 4.91 1pmsA12 ILE 533 HB 0.18 0.32 0.14 -0.04 1.89 2.48 1pmsA12 ILE 533 HG12 0.14 0.01 -0.47 -0.04 1.49 1.12 1pmsA12 ILE 533 HG13 0.34 -0.17 -0.13 -0.04 1.21 1.20 1pmsA12 ILE 533 HG23 0.04 -0.04 -0.20 -0.04 0.93 0.69 1pmsA12 ILE 533 HD13 0.14 0.00 -0.14 -0.04 0.88 0.83 1pmsA12 ILE 534 H 0.05 0.30 0.28 -0.55 8.25 8.33 1pmsA12 ILE 534 HA 0.02 -0.01 1.08 -0.75 4.18 4.52 1pmsA12 ILE 534 HB 0.03 -0.00 0.07 -0.04 1.89 1.94 1pmsA12 ILE 534 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 1pmsA12 ILE 534 HG13 0.03 -0.00 -0.55 -0.04 1.21 0.65 1pmsA12 ILE 534 HG23 0.02 0.05 0.00 -0.04 0.93 0.96 1pmsA12 ILE 534 HD13 0.02 0.00 -0.07 -0.04 0.88 0.79 1pmsA12 LEU 535 H 0.00 0.49 0.14 -0.55 8.37 8.45 1pmsA12 LEU 535 HA 0.03 0.19 0.68 -0.75 4.35 4.49 1pmsA12 LEU 535 HB2 0.01 -0.18 0.12 -0.04 1.64 1.55 1pmsA12 LEU 535 HB3 0.05 -0.03 0.10 -0.04 1.64 1.71 1pmsA12 LEU 535 HG -0.04 -0.04 -0.25 -0.04 1.64 1.26 1pmsA12 LEU 535 HD13 -0.13 -0.00 -0.16 -0.04 0.93 0.60 1pmsA12 LEU 535 HD23 0.04 0.02 -0.05 -0.04 0.89 0.87 1pmsA12 LYS 536 H 0.05 0.18 0.15 -0.55 8.42 8.25 1pmsA12 LYS 536 HA 0.02 0.23 0.70 -0.75 4.32 4.52 1pmsA12 LYS 536 HB2 0.03 -0.03 0.17 -0.04 1.87 2.01 1pmsA12 LYS 536 HB3 0.02 0.01 0.22 -0.04 1.79 2.00 1pmsA12 LYS 536 HG2 0.01 -0.02 0.05 -0.04 1.46 1.47 1pmsA12 LYS 536 HG3 0.02 0.06 0.01 -0.04 1.46 1.52 1pmsA12 LYS 536 HD2 0.01 0.26 0.16 -0.04 1.69 2.08 1pmsA12 LYS 536 HD3 0.01 -0.07 0.08 -0.04 1.68 1.66 1pmsA12 LYS 536 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 1pmsA12 LYS 536 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1pmsA12 ASP 537 H 0.04 -0.18 -0.54 -0.55 8.40 7.17 1pmsA12 ASP 537 HA 0.04 0.27 0.89 -0.75 4.63 5.07 1pmsA12 ASP 537 HB2 0.07 -0.15 0.07 -0.04 2.71 2.67 1pmsA12 ASP 537 HB3 0.06 0.06 -0.06 -0.04 2.70 2.72 1pmsA12 GLY 538 H 0.03 -0.24 0.07 -0.55 8.43 7.74 1pmsA12 GLY 538 HA2 0.02 0.10 0.24 -0.51 4.01 3.86 1pmsA12 GLY 538 HA3 0.02 0.13 0.53 -0.51 4.01 4.19 1pmsA12 ASN 539 H 0.01 -0.10 0.21 -0.55 8.53 8.10 1pmsA12 ASN 539 HA -0.00 0.30 0.84 -0.75 4.76 5.14 1pmsA12 ASN 539 HB2 -0.02 -0.12 -0.02 -0.04 2.88 2.68 1pmsA12 ASN 539 HB3 -0.06 -0.03 0.10 -0.04 2.79 2.76 1pmsA12 ASN 539 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.93 1pmsA12 ASN 539 HD22 0.00 0.04 -0.01 -0.04 7.74 7.74 1pmsA12 SER 540 H -0.03 0.27 0.15 -0.55 8.46 8.29 1pmsA12 SER 540 HA -0.00 -0.02 0.99 -0.75 4.49 4.70 1pmsA12 SER 540 HB2 0.02 0.14 0.04 -0.04 3.95 4.11 1pmsA12 SER 540 HB3 0.00 0.05 -0.15 -0.04 3.93 3.79 1pmsA12 VAL 541 H 0.01 0.20 -0.28 -0.55 8.24 7.62 1pmsA12 VAL 541 HA -0.04 0.17 0.61 -0.75 4.13 4.11 1pmsA12 VAL 541 HB 0.01 -0.07 -0.09 -0.04 2.12 1.93 1pmsA12 VAL 541 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.72 1pmsA12 VAL 541 HG23 -0.15 0.01 -0.21 -0.04 0.95 0.56 1pmsA12 ILE 542 H 0.05 0.38 -0.00 -0.55 8.25 8.13 1pmsA12 ILE 542 HA 0.19 0.04 0.97 -0.75 4.18 4.62 1pmsA12 ILE 542 HB 0.03 0.01 0.14 -0.04 1.89 2.03 1pmsA12 ILE 542 HG12 0.05 -0.11 -0.02 -0.04 1.49 1.37 1pmsA12 ILE 542 HG13 0.03 0.02 -0.12 -0.04 1.21 1.09 1pmsA12 ILE 542 HG23 -0.03 0.00 0.03 -0.04 0.93 0.90 1pmsA12 ILE 542 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 1pmsA12 PHE 543 H -0.03 0.27 0.30 -0.55 8.34 8.33 1pmsA12 PHE 543 HA -0.06 0.10 1.03 -0.75 4.62 4.94 1pmsA12 PHE 543 HB2 -0.15 -0.09 0.05 -0.04 3.15 2.92 1pmsA12 PHE 543 HB3 -0.10 0.05 -0.21 -0.04 3.06 2.76 1pmsA12 PHE 543 HD2 -0.10 -0.03 -0.19 -0.04 7.28 6.93 1pmsA12 PHE 543 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 1pmsA12 PHE 543 HZ -0.07 0.01 -0.22 -0.04 7.32 6.99 1pmsA12 SER 544 H 0.03 0.41 0.32 -0.55 8.46 8.67 1pmsA12 SER 544 HA -0.17 0.02 0.89 -0.75 4.49 4.47 1pmsA12 SER 544 HB2 -0.41 0.19 0.18 -0.04 3.95 3.87 1pmsA12 SER 544 HB3 -0.22 -0.06 -0.19 -0.04 3.93 3.43 1pmsA12 ALA 545 H 0.08 0.15 0.18 -0.55 8.40 8.27 1pmsA12 ALA 545 HA -0.00 0.06 0.60 -0.75 4.34 4.25 1pmsA12 ALA 545 HB3 0.14 0.04 -0.22 -0.04 1.41 1.34 1pmsA12 LYS 546 H 0.02 0.18 0.09 -0.55 8.42 8.16 1pmsA12 LYS 546 HA 0.03 0.18 0.52 -0.75 4.32 4.29 1pmsA12 LYS 546 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 1pmsA12 LYS 546 HB3 0.04 0.03 0.24 -0.04 1.79 2.05 1pmsA12 LYS 546 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 1pmsA12 LYS 546 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1pmsA12 LYS 546 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1pmsA12 LYS 546 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1pmsA12 LYS 546 HE2 0.03 -0.01 0.05 -0.04 2.99 3.02 1pmsA12 LYS 546 HE3 0.03 -0.00 0.05 -0.04 2.99 3.02 1pmsA12 SER 547 H 0.08 0.47 -0.72 -0.55 8.46 7.74 1pmsA12 SER 547 HA 0.06 0.17 0.37 -0.75 4.49 4.34 1pmsA12 SER 547 HB2 0.08 0.00 -0.47 -0.04 3.95 3.52 1pmsA12 SER 547 HB3 0.09 -0.32 0.02 -0.04 3.93 3.67 1pmsA12 ALA 548 H 0.08 0.17 0.16 -0.55 8.40 8.25 1pmsA12 ALA 548 HA 0.15 0.23 0.74 -0.75 4.34 4.72 1pmsA12 ALA 548 HB3 0.07 0.06 0.09 -0.04 1.41 1.59 1pmsA12 GLU 549 H 0.09 0.12 0.13 -0.55 8.60 8.39 1pmsA12 GLU 549 HA 0.11 0.15 0.41 -0.75 4.29 4.21 1pmsA12 GLU 549 HB2 0.08 -0.05 0.15 -0.04 2.09 2.24 1pmsA12 GLU 549 HB3 0.09 0.09 -0.06 -0.04 1.99 2.06 1pmsA12 GLU 549 HG2 0.07 -0.02 0.02 -0.04 2.34 2.37 1pmsA12 GLU 549 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 1pmsA12 GLU 550 H 0.13 0.04 -0.27 -0.55 8.60 7.95 1pmsA12 GLU 550 HA 0.25 0.13 0.33 -0.75 4.29 4.24 1pmsA12 GLU 550 HB2 0.14 -0.08 -0.15 -0.04 2.09 1.96 1pmsA12 GLU 550 HB3 0.18 0.06 -0.02 -0.04 1.99 2.17 1pmsA12 GLU 550 HG2 0.14 -0.05 -0.02 -0.04 2.34 2.37 1pmsA12 GLU 550 HG3 0.13 0.07 -0.05 -0.04 2.34 2.45 1pmsA12 LYS 551 H 0.18 0.16 -0.73 -0.55 8.42 7.48 1pmsA12 LYS 551 HA 0.30 -0.08 0.46 -0.75 4.32 4.25 1pmsA12 LYS 551 HB2 0.25 0.20 0.22 -0.04 1.87 2.50 1pmsA12 LYS 551 HB3 0.55 0.01 -0.00 -0.04 1.79 2.31 1pmsA12 LYS 551 HG2 0.33 -0.38 0.18 -0.04 1.46 1.54 1pmsA12 LYS 551 HG3 0.14 0.26 0.20 -0.04 1.46 2.02 1pmsA12 LYS 551 HD2 -0.15 -0.07 -0.14 -0.04 1.69 1.29 1pmsA12 LYS 551 HD3 -0.10 0.38 -0.17 -0.04 1.68 1.75 1pmsA12 LYS 551 HE2 0.16 0.12 0.12 -0.04 2.99 3.35 1pmsA12 LYS 551 HE3 0.11 -0.09 -0.08 -0.04 2.99 2.89 1pmsA12 ASN 552 H 0.21 0.47 -0.04 -0.55 8.53 8.63 1pmsA12 ASN 552 HA -0.01 0.01 0.39 -0.75 4.76 4.40 1pmsA12 ASN 552 HB2 0.13 0.07 0.10 -0.04 2.88 3.14 1pmsA12 ASN 552 HB3 0.08 0.01 0.07 -0.04 2.79 2.91 1pmsA12 ASN 552 HD21 0.21 0.02 -0.01 -0.04 7.03 7.21 1pmsA12 ASN 552 HD22 0.18 -0.03 0.01 -0.04 7.74 7.86 1pmsA12 ASN 553 H 0.15 0.13 -1.03 -0.55 8.53 7.24 1pmsA12 ASN 553 HA 0.03 0.08 0.47 -0.75 4.76 4.59 1pmsA12 ASN 553 HB2 0.21 0.06 0.22 -0.04 2.88 3.33 1pmsA12 ASN 553 HB3 0.26 -0.05 0.06 -0.04 2.79 3.02 1pmsA12 ASN 553 HD21 -0.09 -0.02 -0.02 -0.04 7.03 6.86 1pmsA12 ASN 553 HD22 -0.02 0.05 0.01 -0.04 7.74 7.73 1pmsA12 TRP 554 H 0.58 0.42 0.04 -0.55 7.97 8.46 1pmsA12 TRP 554 HA -0.02 0.07 0.36 -0.75 4.62 4.28 1pmsA12 TRP 554 HB2 0.25 0.03 0.06 -0.04 3.23 3.53 1pmsA12 TRP 554 HB3 -0.10 0.00 -0.09 -0.04 3.23 3.01 1pmsA12 TRP 554 HD1 0.07 0.14 0.10 -0.04 7.22 7.50 1pmsA12 TRP 554 HE1 0.07 -0.03 -0.16 -0.04 10.20 10.03 1pmsA12 TRP 554 HE3 -0.20 -0.01 -0.15 -0.04 7.59 7.18 1pmsA12 TRP 554 HZ2 0.02 -0.21 -0.48 -0.04 7.44 6.72 1pmsA12 TRP 554 HZ3 -0.03 0.08 -0.29 -0.04 7.13 6.84 1pmsA12 TRP 554 HH2 0.04 -0.04 -0.84 -0.04 7.19 6.32 1pmsA12 MET 555 H -0.05 0.37 -0.27 -0.55 8.47 7.96 1pmsA12 MET 555 HA -0.03 -0.01 0.32 -0.75 4.52 4.05 1pmsA12 MET 555 HB2 -1.75 -0.07 0.01 -0.04 2.15 0.30 1pmsA12 MET 555 HB3 -0.86 0.19 0.11 -0.04 2.03 1.43 1pmsA12 MET 555 HG2 -0.07 -0.05 -0.21 -0.04 2.63 2.26 1pmsA12 MET 555 HG3 0.01 -0.04 -0.08 -0.04 2.56 2.41 1pmsA12 MET 555 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.00 1pmsA12 ALA 556 H -0.05 0.41 -0.51 -0.55 8.40 7.71 1pmsA12 ALA 556 HA -0.00 0.03 0.52 -0.75 4.34 4.13 1pmsA12 ALA 556 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 1pmsA12 ALA 557 H -0.05 0.53 -0.14 -0.55 8.40 8.19 1pmsA12 ALA 557 HA -0.07 0.03 0.38 -0.75 4.34 3.92 1pmsA12 ALA 557 HB3 -0.17 0.01 0.01 -0.04 1.41 1.22 1pmsA12 LEU 558 H -0.01 0.26 -0.74 -0.55 8.37 7.34 1pmsA12 LEU 558 HA -0.02 0.19 0.58 -0.75 4.35 4.35 1pmsA12 LEU 558 HB2 0.04 -0.04 0.14 -0.04 1.64 1.75 1pmsA12 LEU 558 HB3 0.02 0.00 -0.03 -0.04 1.64 1.60 1pmsA12 LEU 558 HG 0.02 0.16 0.02 -0.04 1.64 1.80 1pmsA12 LEU 558 HD13 0.16 -0.03 -0.14 -0.04 0.93 0.89 1pmsA12 LEU 558 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1pmsA12 ILE 559 H 0.03 0.37 0.10 -0.55 8.25 8.21 1pmsA12 ILE 559 HA 0.07 0.05 0.43 -0.75 4.18 3.98 1pmsA12 ILE 559 HB 0.05 0.09 0.20 -0.04 1.89 2.20 1pmsA12 ILE 559 HG12 0.07 0.01 0.11 -0.04 1.49 1.63 1pmsA12 ILE 559 HG13 0.07 0.02 0.10 -0.04 1.21 1.37 1pmsA12 ILE 559 HG23 0.12 0.00 -0.01 -0.04 0.93 1.01 1pmsA12 ILE 559 HD13 0.05 -0.06 0.04 -0.04 0.88 0.88 1pmsA12 SER 560 H 0.02 0.18 -0.93 -0.55 8.46 7.19 1pmsA12 SER 560 HA 0.01 0.06 0.58 -0.75 4.49 4.39 1pmsA12 SER 560 HB2 -0.03 0.04 0.17 -0.04 3.95 4.09 1pmsA12 SER 560 HB3 -0.03 -0.06 -0.04 -0.04 3.93 3.77 1pmsA12 LEU 561 H -0.00 0.45 -0.02 -0.55 8.37 8.25 1pmsA12 LEU 561 HA 0.01 0.05 0.59 -0.75 4.35 4.26 1pmsA12 LEU 561 HB2 -0.04 0.26 0.23 -0.04 1.64 2.05 1pmsA12 LEU 561 HB3 -0.03 -0.08 0.13 -0.04 1.64 1.63 1pmsA12 LEU 561 HG -0.05 -0.11 0.15 -0.04 1.64 1.59 1pmsA12 LEU 561 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.94 1pmsA12 LEU 561 HD23 -0.03 0.06 -0.12 -0.04 0.89 0.75 1pmsA12 GLN 562 H 0.05 0.28 -0.45 -0.55 8.47 7.81 1pmsA12 GLN 562 HA 0.01 0.12 0.35 -0.75 4.36 4.08 1pmsA12 GLN 562 HB2 0.05 0.13 0.13 -0.04 2.15 2.42 1pmsA12 GLN 562 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.91 1pmsA12 GLN 562 HG2 -0.00 0.08 0.01 -0.04 2.40 2.45 1pmsA12 GLN 562 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.32 1pmsA12 GLN 562 HE21 -0.01 0.06 -0.13 -0.04 6.97 6.85 1pmsA12 GLN 562 HE22 -0.03 -0.07 -0.11 -0.04 7.69 7.44 1pmsA12 TYR 563 H 0.26 0.26 -0.30 -0.55 8.29 7.96 1pmsA12 TYR 563 HA -0.00 -0.01 0.29 -0.75 4.56 4.09 1pmsA12 TYR 563 HB2 -0.01 0.15 0.09 -0.04 3.06 3.25 1pmsA12 TYR 563 HB3 -0.01 -0.03 -0.05 -0.04 2.98 2.85 1pmsA12 TYR 563 HD2 -0.00 0.10 0.09 -0.04 7.15 7.30 1pmsA12 TYR 563 HE2 0.00 -0.03 0.04 -0.04 6.85 6.82 1pmsA12 ARG 564 H 0.09 0.09 -0.95 -0.55 8.46 7.14 1pmsA12 ARG 564 HA 0.04 0.16 0.94 -0.75 4.34 4.73 1pmsA12 ARG 564 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1pmsA12 ARG 564 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 1pmsA12 ARG 564 HG2 0.04 0.13 0.11 -0.04 1.67 1.92 1pmsA12 ARG 564 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 1pmsA12 ARG 564 HD2 0.10 0.03 -0.29 -0.04 3.22 3.02 1pmsA12 ARG 564 HD3 0.14 -0.02 -0.12 -0.04 3.22 3.17 1pmsA12 SER 565 H 0.02 0.16 0.14 -0.55 8.46 8.23 1pmsA12 SER 565 HA -0.00 0.03 0.34 -0.75 4.49 4.11 1pmsA12 SER 565 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 1pmsA12 SER 565 HB3 -0.02 0.08 0.13 -0.04 3.93 4.08