============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 57.824 31.477 70.709 -99.200 -91.000 TYR 5 0.840 54.301 31.169 67.310 -99.200 -91.000 TYR 18 0.840 47.433 25.451 53.882 -99.200 -91.000 PHE 31 1.000 41.893 13.168 43.744 -99.200 -91.000 PHE 42 1.000 31.644 3.022 39.901 -99.200 -91.000 PHE 48 1.000 40.062 7.544 35.275 -99.200 -91.000 TYR 63 0.840 31.188 17.277 48.591 -99.200 -91.000 PHE 68 1.000 36.638 19.633 56.082 -99.200 -91.000 HIS 77 0.900 22.617 26.775 65.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m1aA1 LYS 437 HA 0.00 -0.04 0.21 -0.75 4.32 3.73 1m1aA1 LYS 437 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 1m1aA1 LYS 437 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1m1aA1 LYS 437 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1m1aA1 LYS 437 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1m1aA1 LYS 437 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1m1aA1 LYS 437 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1m1aA1 LYS 437 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1m1aA1 LYS 437 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1m1aA1 PRO 438 HA 0.01 0.04 0.38 -0.51 4.44 4.36 1m1aA1 PRO 438 HB2 -0.01 -0.00 -0.09 -0.04 2.28 2.14 1m1aA1 PRO 438 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 1m1aA1 PRO 438 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 1m1aA1 PRO 438 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1m1aA1 PRO 438 HD2 -0.00 0.05 0.10 -0.04 3.68 3.78 1m1aA1 PRO 438 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 1m1aA1 HIS 439 H 0.05 0.12 0.16 -0.55 8.41 8.20 1m1aA1 HIS 439 HA -0.08 0.21 0.92 -0.75 4.63 4.92 1m1aA1 HIS 439 HB2 -0.09 0.07 0.03 -0.04 3.26 3.23 1m1aA1 HIS 439 HB3 -0.12 -0.05 0.13 -0.04 3.20 3.11 1m1aA1 HIS 439 HD2 -0.13 0.05 0.02 -0.04 6.97 6.87 1m1aA1 HIS 439 HE1 -1.09 -0.04 -0.10 -0.04 7.75 6.47 1m1aA1 ARG 440 H -0.31 0.26 0.09 -0.55 8.46 7.95 1m1aA1 ARG 440 HA -0.27 0.14 0.92 -0.75 4.34 4.38 1m1aA1 ARG 440 HB2 -0.11 -0.00 0.02 -0.04 1.90 1.77 1m1aA1 ARG 440 HB3 -0.09 0.09 -0.06 -0.04 1.80 1.71 1m1aA1 ARG 440 HG2 -0.07 0.03 -0.03 -0.04 1.67 1.56 1m1aA1 ARG 440 HG3 -0.07 -0.02 -0.40 -0.04 1.67 1.14 1m1aA1 ARG 440 HD2 -0.03 0.00 -0.08 -0.04 3.22 3.07 1m1aA1 ARG 440 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1m1aA1 TYR 441 H -0.12 0.13 0.10 -0.55 8.29 7.85 1m1aA1 TYR 441 HA -0.15 0.09 0.62 -0.75 4.56 4.37 1m1aA1 TYR 441 HB2 -0.08 -0.01 0.13 -0.04 3.06 3.05 1m1aA1 TYR 441 HB3 -0.05 -0.04 0.02 -0.04 2.98 2.88 1m1aA1 TYR 441 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 1m1aA1 TYR 441 HE2 0.09 0.02 -0.02 -0.04 6.85 6.90 1m1aA1 ARG 442 H 0.12 0.10 0.14 -0.55 8.46 8.27 1m1aA1 ARG 442 HA 0.01 0.18 0.49 -0.75 4.34 4.27 1m1aA1 ARG 442 HB2 0.04 -0.09 0.06 -0.04 1.90 1.87 1m1aA1 ARG 442 HB3 0.02 0.11 0.04 -0.04 1.80 1.93 1m1aA1 ARG 442 HG2 0.01 0.06 0.04 -0.04 1.67 1.73 1m1aA1 ARG 442 HG3 0.04 -0.01 0.08 -0.04 1.67 1.74 1m1aA1 ARG 442 HD2 0.03 0.02 0.03 -0.04 3.22 3.25 1m1aA1 ARG 442 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 1m1aA1 PRO 443 HA 0.01 -0.03 0.43 -0.51 4.44 4.34 1m1aA1 PRO 443 HB2 0.00 0.04 0.15 -0.04 2.28 2.43 1m1aA1 PRO 443 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1m1aA1 PRO 443 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1m1aA1 PRO 443 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1m1aA1 PRO 443 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 1m1aA1 PRO 443 HD3 0.00 0.16 0.24 -0.04 3.65 4.02 1m1aA1 GLY 444 H -0.01 0.06 0.20 -0.55 8.43 8.14 1m1aA1 GLY 444 HA2 -0.01 0.01 0.39 -0.51 4.01 3.88 1m1aA1 GLY 444 HA3 -0.01 0.32 0.81 -0.51 4.01 4.62 1m1aA1 THR 445 H -0.01 0.62 -0.23 -0.55 8.28 8.11 1m1aA1 THR 445 HA -0.04 0.11 0.42 -0.75 4.39 4.12 1m1aA1 THR 445 HB -0.01 0.07 0.11 -0.04 4.32 4.44 1m1aA1 THR 445 HG23 -0.13 0.01 -0.06 -0.04 1.22 0.99 1m1aA1 VAL 446 H -0.05 0.15 -0.05 -0.55 8.24 7.74 1m1aA1 VAL 446 HA -0.17 0.15 0.50 -0.75 4.13 3.86 1m1aA1 VAL 446 HB -0.02 -0.00 -0.02 -0.04 2.12 2.03 1m1aA1 VAL 446 HG13 -0.04 0.02 0.02 -0.04 0.97 0.92 1m1aA1 VAL 446 HG23 -0.02 0.03 0.01 -0.04 0.95 0.92 1m1aA1 ALA 447 H -0.03 -0.03 -0.41 -0.55 8.40 7.38 1m1aA1 ALA 447 HA -0.01 0.07 0.43 -0.75 4.34 4.07 1m1aA1 ALA 447 HB3 -0.02 0.07 0.11 -0.04 1.41 1.53 1m1aA1 LEU 448 H -0.03 0.61 -0.02 -0.55 8.37 8.38 1m1aA1 LEU 448 HA -0.02 0.05 0.45 -0.75 4.35 4.08 1m1aA1 LEU 448 HB2 -0.04 0.09 0.11 -0.04 1.64 1.76 1m1aA1 LEU 448 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 1m1aA1 LEU 448 HG -0.02 -0.03 0.05 -0.04 1.64 1.60 1m1aA1 LEU 448 HD13 -0.02 0.13 -0.02 -0.04 0.93 0.98 1m1aA1 LEU 448 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1m1aA1 ARG 449 H -0.06 0.21 -0.63 -0.55 8.46 7.42 1m1aA1 ARG 449 HA -0.07 0.04 0.45 -0.75 4.34 4.01 1m1aA1 ARG 449 HB2 -0.13 0.10 0.20 -0.04 1.90 2.03 1m1aA1 ARG 449 HB3 -0.09 0.10 0.10 -0.04 1.80 1.87 1m1aA1 ARG 449 HG2 -0.09 -0.02 -0.04 -0.04 1.67 1.48 1m1aA1 ARG 449 HG3 -0.09 -0.02 0.06 -0.04 1.67 1.58 1m1aA1 ARG 449 HD2 -0.14 -0.01 0.00 -0.04 3.22 3.03 1m1aA1 ARG 449 HD3 -0.20 0.03 0.02 -0.04 3.22 3.03 1m1aA1 GLU 450 H -0.02 0.48 -0.02 -0.55 8.60 8.50 1m1aA1 GLU 450 HA -0.05 0.01 0.46 -0.75 4.29 3.96 1m1aA1 GLU 450 HB2 0.07 0.10 0.13 -0.04 2.09 2.35 1m1aA1 GLU 450 HB3 0.27 -0.03 0.09 -0.04 1.99 2.27 1m1aA1 GLU 450 HG2 0.05 -0.04 0.05 -0.04 2.34 2.36 1m1aA1 GLU 450 HG3 0.01 0.32 0.13 -0.04 2.34 2.75 1m1aA1 ILE 451 H 0.01 0.36 -0.42 -0.55 8.25 7.65 1m1aA1 ILE 451 HA 0.07 0.03 0.35 -0.75 4.18 3.87 1m1aA1 ILE 451 HB -0.00 0.15 0.19 -0.04 1.89 2.19 1m1aA1 ILE 451 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.43 1m1aA1 ILE 451 HG13 0.00 0.10 0.03 -0.04 1.21 1.29 1m1aA1 ILE 451 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 1m1aA1 ILE 451 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1m1aA1 ARG 452 H -0.02 0.48 0.01 -0.55 8.46 8.37 1m1aA1 ARG 452 HA -0.01 0.04 0.40 -0.75 4.34 4.01 1m1aA1 ARG 452 HB2 -0.05 0.04 0.06 -0.04 1.90 1.92 1m1aA1 ARG 452 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.76 1m1aA1 ARG 452 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.64 1m1aA1 ARG 452 HG3 -0.03 0.33 0.20 -0.04 1.67 2.12 1m1aA1 ARG 452 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.13 1m1aA1 ARG 452 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.15 1m1aA1 ARG 453 H -0.08 0.43 -0.37 -0.55 8.46 7.89 1m1aA1 ARG 453 HA -0.15 -0.00 0.40 -0.75 4.34 3.83 1m1aA1 ARG 453 HB2 -0.19 0.28 0.20 -0.04 1.90 2.15 1m1aA1 ARG 453 HB3 -0.47 0.08 0.23 -0.04 1.80 1.60 1m1aA1 ARG 453 HG2 -0.36 -0.04 -0.02 -0.04 1.67 1.22 1m1aA1 ARG 453 HG3 -0.20 -0.03 0.02 -0.04 1.67 1.42 1m1aA1 ARG 453 HD2 -0.24 -0.04 -0.01 -0.04 3.22 2.89 1m1aA1 ARG 453 HD3 -0.68 0.03 0.05 -0.04 3.22 2.59 1m1aA1 TYR 454 H -0.11 0.72 0.07 -0.55 8.29 8.42 1m1aA1 TYR 454 HA -0.02 -0.03 0.41 -0.75 4.56 4.17 1m1aA1 TYR 454 HB2 -0.03 0.09 0.12 -0.04 3.06 3.21 1m1aA1 TYR 454 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.96 1m1aA1 TYR 454 HD2 -0.02 0.09 0.02 -0.04 7.15 7.19 1m1aA1 TYR 454 HE2 -0.02 -0.04 0.00 -0.04 6.85 6.75 1m1aA1 GLN 455 H 0.04 0.47 -0.35 -0.55 8.47 8.08 1m1aA1 GLN 455 HA 0.05 0.10 0.64 -0.75 4.36 4.40 1m1aA1 GLN 455 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 1m1aA1 GLN 455 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1m1aA1 GLN 455 HG2 0.03 -0.02 0.04 -0.04 2.40 2.40 1m1aA1 GLN 455 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.32 1m1aA1 GLN 455 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1m1aA1 GLN 455 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1m1aA1 LYS 456 H -0.01 0.37 -0.31 -0.55 8.42 7.92 1m1aA1 LYS 456 HA -0.01 0.05 0.64 -0.75 4.32 4.25 1m1aA1 LYS 456 HB2 -0.05 0.28 0.27 -0.04 1.87 2.33 1m1aA1 LYS 456 HB3 -0.03 -0.14 0.01 -0.04 1.79 1.59 1m1aA1 LYS 456 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1m1aA1 LYS 456 HG3 -0.03 0.27 0.09 -0.04 1.46 1.75 1m1aA1 LYS 456 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1m1aA1 LYS 456 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 1m1aA1 LYS 456 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1m1aA1 LYS 456 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1m1aA1 SER 457 H 0.01 0.19 -0.06 -0.55 8.46 8.06 1m1aA1 SER 457 HA 0.00 0.10 0.74 -0.75 4.49 4.58 1m1aA1 SER 457 HB2 0.03 -0.27 0.10 -0.04 3.95 3.78 1m1aA1 SER 457 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 1m1aA1 THR 458 H 0.02 -0.02 0.18 -0.55 8.28 7.91 1m1aA1 THR 458 HA 0.02 0.32 0.91 -0.75 4.39 4.89 1m1aA1 THR 458 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 1m1aA1 THR 458 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1m1aA1 GLU 459 H 0.03 -0.04 0.09 -0.55 8.60 8.13 1m1aA1 GLU 459 HA 0.00 0.01 0.55 -0.75 4.29 4.10 1m1aA1 GLU 459 HB2 0.02 0.12 0.05 -0.04 2.09 2.24 1m1aA1 GLU 459 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 1m1aA1 GLU 459 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 1m1aA1 GLU 459 HG3 0.04 -0.18 0.16 -0.04 2.34 2.32 1m1aA1 LEU 460 H -0.02 0.01 0.17 -0.55 8.37 7.98 1m1aA1 LEU 460 HA -0.04 0.11 0.42 -0.75 4.35 4.09 1m1aA1 LEU 460 HB2 -0.06 -0.01 0.04 -0.04 1.64 1.57 1m1aA1 LEU 460 HB3 -0.11 -0.10 0.12 -0.04 1.64 1.51 1m1aA1 LEU 460 HG -0.05 -0.02 0.10 -0.04 1.64 1.62 1m1aA1 LEU 460 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 1m1aA1 LEU 460 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.81 1m1aA1 LEU 461 H -0.06 0.01 0.16 -0.55 8.37 7.94 1m1aA1 LEU 461 HA -0.05 0.25 0.90 -0.75 4.35 4.70 1m1aA1 LEU 461 HB2 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1m1aA1 LEU 461 HB3 -0.17 -0.01 0.08 -0.04 1.64 1.50 1m1aA1 LEU 461 HG -0.05 -0.05 -0.19 -0.04 1.64 1.31 1m1aA1 LEU 461 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.68 1m1aA1 LEU 461 HD23 -0.03 0.13 -0.32 -0.04 0.89 0.63 1m1aA1 ILE 462 H -0.07 0.01 0.09 -0.55 8.25 7.73 1m1aA1 ILE 462 HA 0.00 0.18 0.81 -0.75 4.18 4.42 1m1aA1 ILE 462 HB -0.10 -0.03 0.05 -0.04 1.89 1.77 1m1aA1 ILE 462 HG12 0.03 0.09 -0.07 -0.04 1.49 1.49 1m1aA1 ILE 462 HG13 -0.02 -0.11 -0.07 -0.04 1.21 0.97 1m1aA1 ILE 462 HG23 0.16 0.05 -0.07 -0.04 0.93 1.03 1m1aA1 ILE 462 HD13 0.10 0.02 -0.03 -0.04 0.88 0.92 1m1aA1 ARG 463 H 0.02 0.16 0.08 -0.55 8.46 8.17 1m1aA1 ARG 463 HA 0.01 0.07 0.39 -0.75 4.34 4.06 1m1aA1 ARG 463 HB2 0.03 -0.05 0.09 -0.04 1.90 1.94 1m1aA1 ARG 463 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 1m1aA1 ARG 463 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1m1aA1 ARG 463 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1m1aA1 ARG 463 HD2 0.02 0.07 0.06 -0.04 3.22 3.32 1m1aA1 ARG 463 HD3 0.03 -0.08 0.08 -0.04 3.22 3.22 1m1aA1 LYS 464 H 0.01 0.15 0.18 -0.55 8.42 8.20 1m1aA1 LYS 464 HA 0.03 0.10 0.32 -0.75 4.32 4.02 1m1aA1 LYS 464 HB2 0.01 -0.03 0.15 -0.04 1.87 1.97 1m1aA1 LYS 464 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1m1aA1 LYS 464 HG2 -0.05 0.02 0.06 -0.04 1.46 1.45 1m1aA1 LYS 464 HG3 -0.02 0.04 0.11 -0.04 1.46 1.55 1m1aA1 LYS 464 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1m1aA1 LYS 464 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1m1aA1 LYS 464 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.93 1m1aA1 LYS 464 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 1m1aA1 LEU 465 H 0.03 0.10 -0.09 -0.55 8.37 7.87 1m1aA1 LEU 465 HA 0.04 0.07 0.42 -0.75 4.35 4.12 1m1aA1 LEU 465 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1m1aA1 LEU 465 HB3 0.02 0.04 0.09 -0.04 1.64 1.76 1m1aA1 LEU 465 HG 0.01 -0.02 -0.23 -0.04 1.64 1.37 1m1aA1 LEU 465 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1m1aA1 LEU 465 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 1m1aA1 PRO 466 HA 0.01 0.04 0.38 -0.51 4.44 4.36 1m1aA1 PRO 466 HB2 0.07 0.10 0.00 -0.04 2.28 2.41 1m1aA1 PRO 466 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 1m1aA1 PRO 466 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 1m1aA1 PRO 466 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1m1aA1 PRO 466 HD2 0.05 0.26 -0.45 -0.04 3.68 3.50 1m1aA1 PRO 466 HD3 0.03 0.03 0.05 -0.04 3.65 3.71 1m1aA1 PHE 467 H 0.18 0.40 -0.53 -0.55 8.34 7.83 1m1aA1 PHE 467 HA -0.03 0.00 0.40 -0.75 4.62 4.25 1m1aA1 PHE 467 HB2 -0.02 0.03 -0.03 -0.04 3.15 3.09 1m1aA1 PHE 467 HB3 -0.03 0.21 0.10 -0.04 3.06 3.30 1m1aA1 PHE 467 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 1m1aA1 PHE 467 HE2 -0.03 0.04 -0.05 -0.04 7.38 7.30 1m1aA1 PHE 467 HZ -0.02 0.07 -0.27 -0.04 7.32 7.05 1m1aA1 GLN 468 H 0.10 0.48 0.06 -0.55 8.47 8.56 1m1aA1 GLN 468 HA -0.06 -0.03 0.41 -0.75 4.36 3.93 1m1aA1 GLN 468 HB2 0.01 0.15 0.26 -0.04 2.15 2.53 1m1aA1 GLN 468 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1m1aA1 GLN 468 HG2 0.08 0.02 0.07 -0.04 2.40 2.53 1m1aA1 GLN 468 HG3 0.04 -0.07 -0.02 -0.04 2.39 2.30 1m1aA1 GLN 468 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 1m1aA1 GLN 468 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.65 1m1aA1 ARG 469 H -0.04 0.45 -0.19 -0.55 8.46 8.13 1m1aA1 ARG 469 HA -0.05 0.01 0.43 -0.75 4.34 3.98 1m1aA1 ARG 469 HB2 -0.03 0.09 0.14 -0.04 1.90 2.05 1m1aA1 ARG 469 HB3 -0.05 0.01 -0.07 -0.04 1.80 1.65 1m1aA1 ARG 469 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1m1aA1 ARG 469 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 1m1aA1 ARG 469 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1m1aA1 ARG 469 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.14 1m1aA1 LEU 470 H -0.14 0.48 -0.03 -0.55 8.37 8.14 1m1aA1 LEU 470 HA -0.12 -0.00 0.41 -0.75 4.35 3.89 1m1aA1 LEU 470 HB2 -0.14 0.02 0.15 -0.04 1.64 1.64 1m1aA1 LEU 470 HB3 -0.37 0.11 0.18 -0.04 1.64 1.52 1m1aA1 LEU 470 HG -0.23 0.00 -0.12 -0.04 1.64 1.25 1m1aA1 LEU 470 HD13 -0.09 -0.02 0.06 -0.04 0.93 0.84 1m1aA1 LEU 470 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.75 1m1aA1 VAL 471 H -0.38 0.60 -0.17 -0.55 8.24 7.74 1m1aA1 VAL 471 HA -0.25 0.02 0.43 -0.75 4.13 3.58 1m1aA1 VAL 471 HB -0.39 0.09 0.15 -0.04 2.12 1.92 1m1aA1 VAL 471 HG13 -0.50 -0.02 -0.09 -0.04 0.97 0.31 1m1aA1 VAL 471 HG23 -0.63 0.06 0.02 -0.04 0.95 0.36 1m1aA1 ARG 472 H -0.17 0.62 0.00 -0.55 8.46 8.35 1m1aA1 ARG 472 HA 0.08 -0.03 0.34 -0.75 4.34 3.98 1m1aA1 ARG 472 HB2 -0.02 0.06 0.11 -0.04 1.90 2.00 1m1aA1 ARG 472 HB3 0.05 -0.05 0.05 -0.04 1.80 1.81 1m1aA1 ARG 472 HG2 -0.09 0.68 0.20 -0.04 1.67 2.42 1m1aA1 ARG 472 HG3 -0.01 -0.10 -0.01 -0.04 1.67 1.51 1m1aA1 ARG 472 HD2 0.11 0.00 0.04 -0.04 3.22 3.33 1m1aA1 ARG 472 HD3 -0.08 -0.06 0.03 -0.04 3.22 3.07 1m1aA1 GLU 473 H -0.07 0.81 -0.09 -0.55 8.60 8.70 1m1aA1 GLU 473 HA -0.03 -0.03 0.38 -0.75 4.29 3.86 1m1aA1 GLU 473 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.07 1m1aA1 GLU 473 HB3 -0.08 0.09 0.18 -0.04 1.99 2.14 1m1aA1 GLU 473 HG2 -0.07 0.02 -0.24 -0.04 2.34 2.00 1m1aA1 GLU 473 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.21 1m1aA1 ILE 474 H -0.08 0.60 -0.06 -0.55 8.25 8.16 1m1aA1 ILE 474 HA -0.15 -0.01 0.38 -0.75 4.18 3.64 1m1aA1 ILE 474 HB -0.04 0.09 0.19 -0.04 1.89 2.09 1m1aA1 ILE 474 HG12 -0.08 -0.07 0.05 -0.04 1.49 1.35 1m1aA1 ILE 474 HG13 -0.10 0.27 0.17 -0.04 1.21 1.51 1m1aA1 ILE 474 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1m1aA1 ILE 474 HD13 -0.07 -0.04 -0.03 -0.04 0.88 0.71 1m1aA1 ALA 475 H 0.08 0.61 -0.04 -0.55 8.40 8.51 1m1aA1 ALA 475 HA 0.36 -0.01 0.37 -0.75 4.34 4.30 1m1aA1 ALA 475 HB3 0.38 0.00 0.07 -0.04 1.41 1.82 1m1aA1 GLN 476 H 0.03 0.54 -0.26 -0.55 8.47 8.24 1m1aA1 GLN 476 HA 0.02 0.08 0.38 -0.75 4.36 4.08 1m1aA1 GLN 476 HB2 0.01 -0.06 0.14 -0.04 2.15 2.20 1m1aA1 GLN 476 HB3 -0.03 0.43 0.22 -0.04 2.02 2.60 1m1aA1 GLN 476 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.27 1m1aA1 GLN 476 HG3 -0.04 0.03 -0.34 -0.04 2.39 2.00 1m1aA1 GLN 476 HE21 -0.00 -0.08 0.03 -0.04 6.97 6.88 1m1aA1 GLN 476 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.63 1m1aA1 ASP 477 H -0.19 0.47 -0.23 -0.55 8.40 7.90 1m1aA1 ASP 477 HA -0.13 -0.00 0.45 -0.75 4.63 4.19 1m1aA1 ASP 477 HB2 -0.50 0.24 0.14 -0.04 2.71 2.54 1m1aA1 ASP 477 HB3 -0.43 -0.06 0.06 -0.04 2.70 2.22 1m1aA1 PHE 478 H -0.04 0.45 -0.56 -0.55 8.34 7.64 1m1aA1 PHE 478 HA -0.00 0.12 0.92 -0.75 4.62 4.91 1m1aA1 PHE 478 HB2 0.01 0.16 0.15 -0.04 3.15 3.43 1m1aA1 PHE 478 HB3 -0.00 -0.09 -0.00 -0.04 3.06 2.93 1m1aA1 PHE 478 HD2 0.01 0.00 -0.01 -0.04 7.28 7.24 1m1aA1 PHE 478 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.21 1m1aA1 PHE 478 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.18 1m1aA1 LYS 479 H 0.12 0.56 0.15 -0.55 8.42 8.70 1m1aA1 LYS 479 HA 0.04 0.04 0.54 -0.75 4.32 4.19 1m1aA1 LYS 479 HB2 0.05 0.04 -0.13 -0.04 1.87 1.78 1m1aA1 LYS 479 HB3 0.03 -0.06 0.02 -0.04 1.79 1.73 1m1aA1 LYS 479 HG2 -0.00 0.20 -0.13 -0.04 1.46 1.49 1m1aA1 LYS 479 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 1m1aA1 LYS 479 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1m1aA1 LYS 479 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.49 1m1aA1 LYS 479 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.01 1m1aA1 LYS 479 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1m1aA1 THR 480 H 0.01 0.09 0.09 -0.55 8.28 7.93 1m1aA1 THR 480 HA 0.01 0.13 0.70 -0.75 4.39 4.47 1m1aA1 THR 480 HB 0.00 -0.08 0.13 -0.04 4.32 4.34 1m1aA1 THR 480 HG23 0.00 0.04 0.03 -0.04 1.22 1.26 1m1aA1 ASP 481 H 0.01 0.10 0.17 -0.55 8.40 8.13 1m1aA1 ASP 481 HA 0.00 0.00 0.34 -0.75 4.63 4.22 1m1aA1 ASP 481 HB2 -0.00 -0.06 -0.10 -0.04 2.71 2.51 1m1aA1 ASP 481 HB3 -0.01 0.16 0.21 -0.04 2.70 3.02 1m1aA1 LEU 482 H 0.00 0.08 -0.00 -0.55 8.37 7.91 1m1aA1 LEU 482 HA -0.08 0.20 0.89 -0.75 4.35 4.61 1m1aA1 LEU 482 HB2 -0.03 -0.00 -0.02 -0.04 1.64 1.55 1m1aA1 LEU 482 HB3 -0.30 -0.03 -0.17 -0.04 1.64 1.09 1m1aA1 LEU 482 HG -0.04 0.13 -0.34 -0.04 1.64 1.34 1m1aA1 LEU 482 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1m1aA1 LEU 482 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 1m1aA1 ARG 483 H -0.14 0.25 0.17 -0.55 8.46 8.19 1m1aA1 ARG 483 HA 0.05 0.16 0.87 -0.75 4.34 4.67 1m1aA1 ARG 483 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.80 1m1aA1 ARG 483 HB3 0.02 -0.00 -0.03 -0.04 1.80 1.74 1m1aA1 ARG 483 HG2 0.01 0.04 -0.16 -0.04 1.67 1.51 1m1aA1 ARG 483 HG3 -0.02 0.04 -0.17 -0.04 1.67 1.48 1m1aA1 ARG 483 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1m1aA1 ARG 483 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.09 1m1aA1 PHE 484 H 0.22 0.20 0.14 -0.55 8.34 8.35 1m1aA1 PHE 484 HA 0.02 0.18 0.95 -0.75 4.62 5.02 1m1aA1 PHE 484 HB2 0.02 -0.01 0.07 -0.04 3.15 3.19 1m1aA1 PHE 484 HB3 0.03 0.06 -0.04 -0.04 3.06 3.06 1m1aA1 PHE 484 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.11 1m1aA1 PHE 484 HE2 0.02 0.03 -0.09 -0.04 7.38 7.30 1m1aA1 PHE 484 HZ 0.03 0.04 -0.07 -0.04 7.32 7.28 1m1aA1 GLN 485 H 0.14 0.13 0.15 -0.55 8.47 8.34 1m1aA1 GLN 485 HA 0.07 0.16 0.49 -0.75 4.36 4.33 1m1aA1 GLN 485 HB2 0.08 -0.07 0.11 -0.04 2.15 2.23 1m1aA1 GLN 485 HB3 0.05 -0.10 0.12 -0.04 2.02 2.05 1m1aA1 GLN 485 HG2 0.03 0.06 0.06 -0.04 2.40 2.51 1m1aA1 GLN 485 HG3 0.03 0.06 0.07 -0.04 2.39 2.52 1m1aA1 GLN 485 HE21 0.02 0.04 0.02 -0.04 6.97 7.00 1m1aA1 GLN 485 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1m1aA1 SER 486 H 0.05 0.18 0.18 -0.55 8.46 8.33 1m1aA1 SER 486 HA 0.05 0.16 0.45 -0.75 4.49 4.40 1m1aA1 SER 486 HB2 0.04 0.08 0.16 -0.04 3.95 4.18 1m1aA1 SER 486 HB3 0.03 -0.07 0.20 -0.04 3.93 4.05 1m1aA1 SER 487 H 0.04 0.14 0.03 -0.55 8.46 8.13 1m1aA1 SER 487 HA 0.03 0.08 0.35 -0.75 4.49 4.20 1m1aA1 SER 487 HB2 0.03 0.07 0.02 -0.04 3.95 4.03 1m1aA1 SER 487 HB3 0.02 0.06 0.11 -0.04 3.93 4.09 1m1aA1 ALA 488 H 0.08 0.01 -0.62 -0.55 8.40 7.32 1m1aA1 ALA 488 HA 0.09 0.07 0.37 -0.75 4.34 4.11 1m1aA1 ALA 488 HB3 0.21 0.08 0.07 -0.04 1.41 1.72 1m1aA1 VAL 489 H 0.07 0.46 -0.11 -0.55 8.24 8.11 1m1aA1 VAL 489 HA -0.01 0.04 0.43 -0.75 4.13 3.84 1m1aA1 VAL 489 HB 0.02 0.08 0.10 -0.04 2.12 2.28 1m1aA1 VAL 489 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.96 1m1aA1 VAL 489 HG23 -0.21 0.03 0.02 -0.04 0.95 0.75 1m1aA1 MET 490 H 0.04 0.34 -0.35 -0.55 8.47 7.95 1m1aA1 MET 490 HA -0.02 0.03 0.50 -0.75 4.52 4.27 1m1aA1 MET 490 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 1m1aA1 MET 490 HB3 -0.00 -0.01 0.00 -0.04 2.03 1.98 1m1aA1 MET 490 HG2 0.01 0.05 -0.10 -0.04 2.63 2.55 1m1aA1 MET 490 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.47 1m1aA1 MET 490 HE3 -0.03 0.00 0.02 -0.04 2.10 2.05 1m1aA1 ALA 491 H 0.04 0.84 0.06 -0.55 8.40 8.78 1m1aA1 ALA 491 HA 0.01 -0.00 0.40 -0.75 4.34 4.00 1m1aA1 ALA 491 HB3 0.04 0.03 0.13 -0.04 1.41 1.58 1m1aA1 LEU 492 H 0.07 0.49 -0.16 -0.55 8.37 8.22 1m1aA1 LEU 492 HA 0.08 0.02 0.35 -0.75 4.35 4.05 1m1aA1 LEU 492 HB2 0.18 0.11 0.11 -0.04 1.64 2.00 1m1aA1 LEU 492 HB3 0.21 -0.03 -0.00 -0.04 1.64 1.78 1m1aA1 LEU 492 HG 0.08 0.06 0.06 -0.04 1.64 1.81 1m1aA1 LEU 492 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1m1aA1 LEU 492 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1m1aA1 GLN 493 H -0.00 0.39 -0.29 -0.55 8.47 8.02 1m1aA1 GLN 493 HA -0.58 0.01 0.49 -0.75 4.36 3.51 1m1aA1 GLN 493 HB2 -0.44 0.16 0.19 -0.04 2.15 2.02 1m1aA1 GLN 493 HB3 -0.33 0.01 0.08 -0.04 2.02 1.74 1m1aA1 GLN 493 HG2 -0.88 -0.08 0.07 -0.04 2.40 1.47 1m1aA1 GLN 493 HG3 -3.31 0.00 0.02 -0.04 2.39 -0.94 1m1aA1 GLN 493 HE21 -0.17 0.27 -0.08 -0.04 6.97 6.95 1m1aA1 GLN 493 HE22 -0.35 -0.15 -0.00 -0.04 7.69 7.15 1m1aA1 GLU 494 H -0.07 0.60 0.00 -0.55 8.60 8.59 1m1aA1 GLU 494 HA -0.05 -0.01 0.39 -0.75 4.29 3.87 1m1aA1 GLU 494 HB2 -0.01 0.10 0.19 -0.04 2.09 2.34 1m1aA1 GLU 494 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1m1aA1 GLU 494 HG2 -0.04 0.09 0.08 -0.04 2.34 2.43 1m1aA1 GLU 494 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1m1aA1 ALA 495 H 0.01 0.70 -0.07 -0.55 8.40 8.49 1m1aA1 ALA 495 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1m1aA1 ALA 495 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1m1aA1 SER 496 H 0.06 0.76 -0.04 -0.55 8.46 8.70 1m1aA1 SER 496 HA 0.12 -0.01 0.36 -0.75 4.49 4.20 1m1aA1 SER 496 HB2 0.11 0.06 0.22 -0.04 3.95 4.30 1m1aA1 SER 496 HB3 0.20 -0.09 0.02 -0.04 3.93 4.03 1m1aA1 GLU 497 H -0.02 0.73 -0.03 -0.55 8.60 8.73 1m1aA1 GLU 497 HA 0.05 -0.01 0.62 -0.75 4.29 4.19 1m1aA1 GLU 497 HB2 -0.04 0.14 0.15 -0.04 2.09 2.30 1m1aA1 GLU 497 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1m1aA1 GLU 497 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1m1aA1 GLU 497 HG3 -0.13 0.11 0.09 -0.04 2.34 2.37 1m1aA1 ALA 498 H 0.03 0.65 -0.09 -0.55 8.40 8.44 1m1aA1 ALA 498 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1m1aA1 ALA 498 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1m1aA1 TYR 499 H 0.15 0.57 -0.17 -0.55 8.29 8.29 1m1aA1 TYR 499 HA -0.02 0.01 0.38 -0.75 4.56 4.18 1m1aA1 TYR 499 HB2 -0.01 -0.00 0.08 -0.04 3.06 3.09 1m1aA1 TYR 499 HB3 -0.00 0.11 0.19 -0.04 2.98 3.24 1m1aA1 TYR 499 HD2 -0.03 0.02 -0.03 -0.04 7.15 7.08 1m1aA1 TYR 499 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 1m1aA1 LEU 500 H 0.09 0.60 0.00 -0.55 8.37 8.52 1m1aA1 LEU 500 HA -0.39 -0.01 0.34 -0.75 4.35 3.52 1m1aA1 LEU 500 HB2 0.06 0.05 0.18 -0.04 1.64 1.89 1m1aA1 LEU 500 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1m1aA1 LEU 500 HG 0.18 0.20 0.12 -0.04 1.64 2.10 1m1aA1 LEU 500 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.95 1m1aA1 LEU 500 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1m1aA1 VAL 501 H 0.02 0.73 -0.05 -0.55 8.24 8.39 1m1aA1 VAL 501 HA 0.22 -0.04 0.32 -0.75 4.13 3.88 1m1aA1 VAL 501 HB 0.02 0.14 0.16 -0.04 2.12 2.40 1m1aA1 VAL 501 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1m1aA1 VAL 501 HG23 0.06 -0.00 0.04 -0.04 0.95 1.01 1m1aA1 ALA 502 H -0.08 0.56 -0.21 -0.55 8.40 8.13 1m1aA1 ALA 502 HA -0.03 -0.01 0.51 -0.75 4.34 4.05 1m1aA1 ALA 502 HB3 -0.08 0.04 0.14 -0.04 1.41 1.47 1m1aA1 LEU 503 H -0.35 0.60 -0.05 -0.55 8.37 8.03 1m1aA1 LEU 503 HA -0.23 -0.00 0.41 -0.75 4.35 3.77 1m1aA1 LEU 503 HB2 -0.66 0.04 0.09 -0.04 1.64 1.07 1m1aA1 LEU 503 HB3 -0.60 0.14 0.14 -0.04 1.64 1.28 1m1aA1 LEU 503 HG -0.38 -0.06 -0.15 -0.04 1.64 1.01 1m1aA1 LEU 503 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 1m1aA1 LEU 503 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.48 1m1aA1 PHE 504 H -0.16 0.56 -0.31 -0.55 8.34 7.88 1m1aA1 PHE 504 HA -0.05 -0.02 0.56 -0.75 4.62 4.36 1m1aA1 PHE 504 HB2 -0.05 0.21 0.16 -0.04 3.15 3.43 1m1aA1 PHE 504 HB3 -0.03 -0.06 -0.01 -0.04 3.06 2.92 1m1aA1 PHE 504 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 1m1aA1 PHE 504 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.20 1m1aA1 PHE 504 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.19 1m1aA1 GLU 505 H 0.05 0.51 -0.07 -0.55 8.60 8.54 1m1aA1 GLU 505 HA 0.05 0.00 0.40 -0.75 4.29 3.98 1m1aA1 GLU 505 HB2 -0.00 0.14 0.22 -0.04 2.09 2.40 1m1aA1 GLU 505 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1m1aA1 GLU 505 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 1m1aA1 GLU 505 HG3 0.03 0.34 0.19 -0.04 2.34 2.86 1m1aA1 ASP 506 H -0.03 0.53 -0.11 -0.55 8.40 8.24 1m1aA1 ASP 506 HA -0.02 0.02 0.36 -0.75 4.63 4.23 1m1aA1 ASP 506 HB2 -0.07 0.09 0.13 -0.04 2.71 2.81 1m1aA1 ASP 506 HB3 -0.04 -0.04 -0.01 -0.04 2.70 2.57 1m1aA1 THR 507 H -0.01 0.56 -0.28 -0.55 8.28 8.00 1m1aA1 THR 507 HA 0.01 0.08 0.40 -0.75 4.39 4.13 1m1aA1 THR 507 HB 0.14 0.09 0.18 -0.04 4.32 4.69 1m1aA1 THR 507 HG23 0.08 -0.07 -0.19 -0.04 1.22 0.99 1m1aA1 ASN 508 H 0.06 0.63 -0.29 -0.55 8.53 8.38 1m1aA1 ASN 508 HA 0.04 -0.06 0.29 -0.75 4.76 4.28 1m1aA1 ASN 508 HB2 0.05 0.14 0.13 -0.04 2.88 3.16 1m1aA1 ASN 508 HB3 0.03 0.10 0.12 -0.04 2.79 3.00 1m1aA1 ASN 508 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 1m1aA1 ASN 508 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1m1aA1 LEU 509 H 0.02 0.48 -0.12 -0.55 8.37 8.21 1m1aA1 LEU 509 HA 0.03 0.01 0.40 -0.75 4.35 4.04 1m1aA1 LEU 509 HB2 -0.00 0.14 0.14 -0.04 1.64 1.87 1m1aA1 LEU 509 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 1m1aA1 LEU 509 HG 0.01 0.13 0.08 -0.04 1.64 1.82 1m1aA1 LEU 509 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1m1aA1 LEU 509 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1m1aA1 CYS 510 H 0.02 0.42 -0.37 -0.55 8.50 8.03 1m1aA1 CYS 510 HA 0.04 0.05 0.39 -0.75 4.58 4.31 1m1aA1 CYS 510 HB2 0.02 0.12 0.17 -0.04 2.97 3.24 1m1aA1 CYS 510 HB3 0.03 -0.10 0.05 -0.04 2.97 2.91 1m1aA1 ALA 511 H 0.04 0.42 -0.20 -0.55 8.40 8.12 1m1aA1 ALA 511 HA 0.04 -0.01 0.47 -0.75 4.34 4.09 1m1aA1 ALA 511 HB3 0.03 0.01 -0.12 -0.04 1.41 1.28 1m1aA1 ILE 512 H 0.04 0.65 -0.07 -0.55 8.25 8.32 1m1aA1 ILE 512 HA 0.02 0.24 0.36 -0.75 4.18 4.05 1m1aA1 ILE 512 HB 0.05 0.06 0.14 -0.04 1.89 2.10 1m1aA1 ILE 512 HG12 0.02 0.03 0.06 -0.04 1.49 1.56 1m1aA1 ILE 512 HG13 0.03 0.20 0.07 -0.04 1.21 1.47 1m1aA1 ILE 512 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 1m1aA1 ILE 512 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 1m1aA1 HIS 513 H 0.14 0.47 -0.36 -0.55 8.41 8.12 1m1aA1 HIS 513 HA 0.00 -0.01 0.40 -0.75 4.63 4.27 1m1aA1 HIS 513 HB2 0.00 0.12 0.14 -0.04 3.26 3.49 1m1aA1 HIS 513 HB3 0.00 0.12 0.12 -0.04 3.20 3.40 1m1aA1 HIS 513 HD2 0.00 -0.01 -0.08 -0.04 6.97 6.84 1m1aA1 HIS 513 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 1m1aA1 ALA 514 H 0.07 0.38 -0.32 -0.55 8.40 7.98 1m1aA1 ALA 514 HA -0.06 0.06 0.61 -0.75 4.34 4.20 1m1aA1 ALA 514 HB3 0.02 -0.02 0.14 -0.04 1.41 1.52 1m1aA1 LYS 515 H -0.03 0.51 -0.66 -0.55 8.42 7.69 1m1aA1 LYS 515 HA -0.02 0.08 0.31 -0.75 4.32 3.94 1m1aA1 LYS 515 HB2 -0.03 0.12 -0.38 -0.04 1.87 1.53 1m1aA1 LYS 515 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 1m1aA1 LYS 515 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 1m1aA1 LYS 515 HG3 -0.06 0.13 -0.01 -0.04 1.46 1.48 1m1aA1 LYS 515 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 1m1aA1 LYS 515 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.55 1m1aA1 LYS 515 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.92 1m1aA1 LYS 515 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 1m1aA1 ARG 516 H 0.01 0.45 -0.22 -0.55 8.46 8.14 1m1aA1 ARG 516 HA 0.00 0.17 0.85 -0.75 4.34 4.61 1m1aA1 ARG 516 HB2 0.01 0.08 -0.06 -0.04 1.90 1.89 1m1aA1 ARG 516 HB3 0.01 -0.30 0.15 -0.04 1.80 1.62 1m1aA1 ARG 516 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 1m1aA1 ARG 516 HG3 0.00 0.22 -0.22 -0.04 1.67 1.64 1m1aA1 ARG 516 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1m1aA1 ARG 516 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 1m1aA1 VAL 517 H 0.00 -0.03 0.17 -0.55 8.24 7.84 1m1aA1 VAL 517 HA 0.01 0.23 0.67 -0.75 4.13 4.28 1m1aA1 VAL 517 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 1m1aA1 VAL 517 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 1m1aA1 VAL 517 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1m1aA1 THR 518 H 0.01 -0.04 0.13 -0.55 8.28 7.83 1m1aA1 THR 518 HA -0.00 0.14 0.70 -0.75 4.39 4.47 1m1aA1 THR 518 HB 0.01 -0.00 0.06 -0.04 4.32 4.34 1m1aA1 THR 518 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 1m1aA1 ILE 519 H 0.01 0.15 0.12 -0.55 8.25 7.98 1m1aA1 ILE 519 HA 0.03 0.10 0.60 -0.75 4.18 4.16 1m1aA1 ILE 519 HB 0.08 -0.00 -0.04 -0.04 1.89 1.88 1m1aA1 ILE 519 HG12 -0.00 -0.02 0.10 -0.04 1.49 1.53 1m1aA1 ILE 519 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.09 1m1aA1 ILE 519 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 1m1aA1 ILE 519 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 1m1aA1 MET 520 H 0.04 0.12 0.17 -0.55 8.47 8.26 1m1aA1 MET 520 HA 0.03 0.29 0.87 -0.75 4.52 4.96 1m1aA1 MET 520 HB2 0.02 -0.08 0.04 -0.04 2.15 2.09 1m1aA1 MET 520 HB3 0.02 0.02 0.13 -0.04 2.03 2.16 1m1aA1 MET 520 HG2 0.02 0.09 -0.19 -0.04 2.63 2.51 1m1aA1 MET 520 HG3 0.02 0.09 -0.43 -0.04 2.56 2.20 1m1aA1 MET 520 HE3 0.01 0.04 -0.03 -0.04 2.10 2.08 1m1aA1 PRO 521 HA 0.03 0.08 0.45 -0.51 4.44 4.49 1m1aA1 PRO 521 HB2 0.02 0.02 0.11 -0.04 2.28 2.39 1m1aA1 PRO 521 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1m1aA1 PRO 521 HG2 0.02 0.09 0.09 -0.04 2.03 2.19 1m1aA1 PRO 521 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 1m1aA1 PRO 521 HD2 0.02 0.12 0.22 -0.04 3.68 4.00 1m1aA1 PRO 521 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 1m1aA1 LYS 522 H 0.02 0.16 -0.21 -0.55 8.42 7.83 1m1aA1 LYS 522 HA 0.01 0.08 0.41 -0.75 4.32 4.07 1m1aA1 LYS 522 HB2 0.02 0.06 0.07 -0.04 1.87 1.97 1m1aA1 LYS 522 HB3 0.01 0.03 0.07 -0.04 1.79 1.87 1m1aA1 LYS 522 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 1m1aA1 LYS 522 HG3 0.02 0.05 -0.15 -0.04 1.46 1.34 1m1aA1 LYS 522 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 1m1aA1 LYS 522 HD3 0.01 0.00 -0.00 -0.04 1.68 1.66 1m1aA1 LYS 522 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1m1aA1 LYS 522 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 1m1aA1 ASP 523 H 0.02 0.27 -0.27 -0.55 8.40 7.88 1m1aA1 ASP 523 HA 0.02 0.11 0.52 -0.75 4.63 4.53 1m1aA1 ASP 523 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 1m1aA1 ASP 523 HB3 0.03 0.18 0.09 -0.04 2.70 2.96 1m1aA1 ILE 524 H 0.02 0.35 -0.09 -0.55 8.25 7.98 1m1aA1 ILE 524 HA -0.03 0.09 0.52 -0.75 4.18 4.00 1m1aA1 ILE 524 HB 0.01 0.15 0.18 -0.04 1.89 2.19 1m1aA1 ILE 524 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.44 1m1aA1 ILE 524 HG13 0.05 0.04 -0.03 -0.04 1.21 1.22 1m1aA1 ILE 524 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1m1aA1 ILE 524 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 1m1aA1 GLN 525 H 0.01 0.54 -0.03 -0.55 8.47 8.44 1m1aA1 GLN 525 HA 0.00 0.02 0.42 -0.75 4.36 4.04 1m1aA1 GLN 525 HB2 0.01 0.04 0.18 -0.04 2.15 2.33 1m1aA1 GLN 525 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 1m1aA1 GLN 525 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 1m1aA1 GLN 525 HG3 0.01 0.06 0.05 -0.04 2.39 2.47 1m1aA1 GLN 525 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.83 1m1aA1 GLN 525 HE22 0.01 0.01 -0.06 -0.04 7.69 7.62 1m1aA1 LEU 526 H 0.00 0.66 -0.12 -0.55 8.37 8.38 1m1aA1 LEU 526 HA -0.00 0.01 0.35 -0.75 4.35 3.96 1m1aA1 LEU 526 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 1m1aA1 LEU 526 HB3 0.00 0.06 0.14 -0.04 1.64 1.80 1m1aA1 LEU 526 HG -0.02 0.01 -0.21 -0.04 1.64 1.37 1m1aA1 LEU 526 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 1m1aA1 LEU 526 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1m1aA1 ALA 527 H -0.01 0.41 -0.37 -0.55 8.40 7.88 1m1aA1 ALA 527 HA -0.03 0.05 0.46 -0.75 4.34 4.07 1m1aA1 ALA 527 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 1m1aA1 ARG 528 H -0.02 0.64 -0.01 -0.55 8.46 8.52 1m1aA1 ARG 528 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1m1aA1 ARG 528 HB2 0.00 0.08 0.11 -0.04 1.90 2.05 1m1aA1 ARG 528 HB3 0.02 -0.09 0.01 -0.04 1.80 1.70 1m1aA1 ARG 528 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.62 1m1aA1 ARG 528 HG3 -0.03 0.12 0.04 -0.04 1.67 1.77 1m1aA1 ARG 528 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1m1aA1 ARG 528 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.11 1m1aA1 ARG 529 H -0.00 0.61 -0.24 -0.55 8.46 8.27 1m1aA1 ARG 529 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1m1aA1 ARG 529 HB2 0.00 0.09 0.13 -0.04 1.90 2.08 1m1aA1 ARG 529 HB3 -0.00 0.09 0.17 -0.04 1.80 2.01 1m1aA1 ARG 529 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1m1aA1 ARG 529 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 1m1aA1 ARG 529 HD2 -0.00 0.03 -0.34 -0.04 3.22 2.87 1m1aA1 ARG 529 HD3 0.00 0.08 0.16 -0.04 3.22 3.42 1m1aA1 ILE 530 H -0.01 0.57 -0.07 -0.55 8.25 8.20 1m1aA1 ILE 530 HA -0.01 0.05 0.32 -0.75 4.18 3.79 1m1aA1 ILE 530 HB -0.02 0.07 0.14 -0.04 1.89 2.03 1m1aA1 ILE 530 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 1m1aA1 ILE 530 HG13 -0.01 0.01 0.09 -0.04 1.21 1.25 1m1aA1 ILE 530 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1m1aA1 ILE 530 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.78 1m1aA1 ARG 531 H -0.00 0.31 -0.40 -0.55 8.46 7.81 1m1aA1 ARG 531 HA -0.00 0.06 0.57 -0.75 4.34 4.21 1m1aA1 ARG 531 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 1m1aA1 ARG 531 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1m1aA1 ARG 531 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.54 1m1aA1 ARG 531 HG3 -0.02 0.64 0.07 -0.04 1.67 2.32 1m1aA1 ARG 531 HD2 -0.02 -0.07 -0.11 -0.04 3.22 2.99 1m1aA1 ARG 531 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1m1aA1 GLY 532 H 0.00 0.38 -0.12 -0.55 8.43 8.14 1m1aA1 GLY 532 HA2 0.00 0.13 0.24 -0.51 4.01 3.87 1m1aA1 GLY 532 HA3 0.01 0.14 0.86 -0.51 4.01 4.51 1m1aA1 GLU 533 H 0.02 0.32 0.13 -0.55 8.60 8.52 1m1aA1 GLU 533 HA 0.01 0.11 0.51 -0.75 4.29 4.17 1m1aA1 GLU 533 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 1m1aA1 GLU 533 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1m1aA1 GLU 533 HG2 0.05 0.03 -0.10 -0.04 2.34 2.27 1m1aA1 GLU 533 HG3 0.04 0.01 -0.10 -0.04 2.34 2.24 1m1aA1 ARG 534 H 0.01 0.25 -0.13 -0.55 8.46 8.04 1m1aA1 ARG 534 HA 0.01 0.07 0.78 -0.75 4.34 4.44 1m1aA1 ARG 534 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 1m1aA1 ARG 534 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1m1aA1 ARG 534 HG2 0.01 0.02 -0.10 -0.04 1.67 1.56 1m1aA1 ARG 534 HG3 0.01 -0.07 -0.30 -0.04 1.67 1.27 1m1aA1 ARG 534 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1m1aA1 ARG 534 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1m1aA1 ALA 535 H 0.00 0.11 -0.05 -0.55 8.40 7.92 1m1aA1 ALA 535 HA 0.00 0.02 0.14 -0.75 4.34 3.75 1m1aA1 ALA 535 HB3 0.00 0.08 0.03 -0.04 1.41 1.49