============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 17 0.900 -5.000 -6.354 -8.580 -99.200 -91.000 HIS 20 0.900 3.396 -0.468 2.611 -99.200 -91.000 PHE 23 1.000 -1.567 5.512 6.552 -99.200 -91.000 TRP 27 1.040 -2.690 10.713 6.703 -99.200 -91.000 TRP6 27 1.020 -3.211 10.617 4.360 -99.200 -91.000 TYR 33 0.840 -12.743 3.919 1.107 -99.200 -91.000 PHE 36 1.000 -4.201 5.538 -2.551 -99.200 -91.000 PHE 39 1.000 -5.444 6.173 -9.005 -99.200 -91.000 TRP 46 1.040 -6.995 0.240 8.318 -99.200 -91.000 TRP6 46 1.020 -5.733 2.251 8.609 -99.200 -91.000 PHE 53 1.000 -0.219 -4.938 1.997 -99.200 -91.000 TYR 71 0.840 3.769 15.513 -9.054 -99.200 -91.000 TYR 75 0.840 0.095 11.273 -0.258 -99.200 -91.000 TYR 80 0.840 0.998 -7.493 -1.915 -99.200 -91.000 TYR 83 0.840 4.816 -4.754 2.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rokA12 GLY 423 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.63 2rokA12 GLY 423 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 2rokA12 SER 424 H -0.00 0.05 0.11 -0.55 8.46 8.07 2rokA12 SER 424 HA -0.00 0.23 0.72 -0.75 4.49 4.68 2rokA12 SER 424 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 2rokA12 SER 424 HB3 -0.00 0.09 -0.14 -0.04 3.93 3.83 2rokA12 SER 425 H -0.00 0.06 0.06 -0.55 8.46 8.03 2rokA12 SER 425 HA -0.00 0.10 0.31 -0.75 4.49 4.14 2rokA12 SER 425 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2rokA12 SER 425 HB3 -0.00 0.03 0.19 -0.04 3.93 4.10 2rokA12 GLY 426 H -0.00 0.46 -0.56 -0.55 8.43 7.77 2rokA12 GLY 426 HA2 -0.00 0.07 0.56 -0.51 4.01 4.12 2rokA12 GLY 426 HA3 -0.00 0.01 0.21 -0.51 4.01 3.71 2rokA12 SER 427 H -0.00 0.08 0.10 -0.55 8.46 8.09 2rokA12 SER 427 HA -0.00 0.03 0.36 -0.75 4.49 4.12 2rokA12 SER 427 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2rokA12 SER 427 HB3 -0.00 -0.11 0.03 -0.04 3.93 3.81 2rokA12 SER 428 H -0.00 0.03 0.20 -0.55 8.46 8.13 2rokA12 SER 428 HA -0.00 0.23 0.78 -0.75 4.49 4.74 2rokA12 SER 428 HB2 -0.00 0.12 -0.11 -0.04 3.95 3.92 2rokA12 SER 428 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2rokA12 GLY 429 H -0.00 -0.02 0.09 -0.55 8.43 7.95 2rokA12 GLY 429 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 2rokA12 GLY 429 HA3 -0.00 0.17 0.68 -0.51 4.01 4.35 2rokA12 GLY 430 H -0.00 0.21 0.17 -0.55 8.43 8.26 2rokA12 GLY 430 HA2 -0.00 0.09 0.41 -0.51 4.01 4.00 2rokA12 GLY 430 HA3 -0.00 0.14 0.42 -0.51 4.01 4.06 2rokA12 PRO 431 HA -0.00 0.12 0.46 -0.51 4.44 4.51 2rokA12 PRO 431 HB2 -0.00 0.06 0.13 -0.04 2.28 2.43 2rokA12 PRO 431 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2rokA12 PRO 431 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 2rokA12 PRO 431 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 2rokA12 PRO 431 HD2 -0.00 0.15 0.22 -0.04 3.68 4.00 2rokA12 PRO 431 HD3 -0.00 0.15 0.20 -0.04 3.65 3.95 2rokA12 ASP 432 H -0.00 0.07 -0.61 -0.55 8.40 7.30 2rokA12 ASP 432 HA -0.00 0.09 0.31 -0.75 4.63 4.27 2rokA12 ASP 432 HB2 -0.00 0.01 -0.07 -0.04 2.71 2.61 2rokA12 ASP 432 HB3 -0.00 0.05 0.10 -0.04 2.70 2.80 2rokA12 LEU 433 H -0.01 0.06 -0.79 -0.55 8.37 7.08 2rokA12 LEU 433 HA -0.01 0.18 0.73 -0.75 4.35 4.49 2rokA12 LEU 433 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 2rokA12 LEU 433 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 2rokA12 LEU 433 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 2rokA12 LEU 433 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2rokA12 LEU 433 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2rokA12 GLN 434 H -0.01 0.29 0.01 -0.55 8.47 8.22 2rokA12 GLN 434 HA -0.01 0.02 0.51 -0.75 4.36 4.13 2rokA12 GLN 434 HB2 -0.01 0.04 0.15 -0.04 2.15 2.29 2rokA12 GLN 434 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2rokA12 GLN 434 HG2 -0.01 -0.02 0.10 -0.04 2.40 2.44 2rokA12 GLN 434 HG3 -0.01 -0.07 0.16 -0.04 2.39 2.43 2rokA12 GLN 434 HE21 -0.00 -0.03 0.05 -0.04 6.97 6.95 2rokA12 GLN 434 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.67 2rokA12 PRO 435 HA -0.01 0.09 0.36 -0.51 4.44 4.36 2rokA12 PRO 435 HB2 -0.03 0.05 0.08 -0.04 2.28 2.34 2rokA12 PRO 435 HB3 -0.02 0.04 0.13 -0.04 2.02 2.12 2rokA12 PRO 435 HG2 -0.03 0.02 0.01 -0.04 2.03 2.00 2rokA12 PRO 435 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2rokA12 PRO 435 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2rokA12 PRO 435 HD3 -0.01 0.15 0.21 -0.04 3.65 3.95 2rokA12 LYS 436 H 0.02 0.15 0.18 -0.55 8.42 8.21 2rokA12 LYS 436 HA -0.03 0.19 0.73 -0.75 4.32 4.45 2rokA12 LYS 436 HB2 0.01 -0.19 0.16 -0.04 1.87 1.81 2rokA12 LYS 436 HB3 0.00 0.21 -0.16 -0.04 1.79 1.81 2rokA12 LYS 436 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 2rokA12 LYS 436 HG3 0.21 -0.13 -0.16 -0.04 1.46 1.34 2rokA12 LYS 436 HD2 0.05 -0.09 0.01 -0.04 1.69 1.61 2rokA12 LYS 436 HD3 0.00 0.13 -0.02 -0.04 1.68 1.75 2rokA12 LYS 436 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2rokA12 LYS 436 HE3 -0.08 0.07 -0.02 -0.04 2.99 2.92 2rokA12 ARG 437 H -0.07 0.12 0.18 -0.55 8.46 8.14 2rokA12 ARG 437 HA -0.53 0.19 0.70 -0.75 4.34 3.95 2rokA12 ARG 437 HB2 -0.16 0.02 -0.00 -0.04 1.90 1.72 2rokA12 ARG 437 HB3 -0.56 -0.05 0.12 -0.04 1.80 1.27 2rokA12 ARG 437 HG2 -0.31 0.01 -0.51 -0.04 1.67 0.83 2rokA12 ARG 437 HG3 -0.54 0.03 -0.11 -0.04 1.67 1.01 2rokA12 ARG 437 HD2 -1.79 -0.07 0.00 -0.04 3.22 1.33 2rokA12 ARG 437 HD3 -0.64 0.10 0.10 -0.04 3.22 2.74 2rokA12 ASP 438 H -0.02 0.09 0.16 -0.55 8.40 8.08 2rokA12 ASP 438 HA -0.02 0.07 0.44 -0.75 4.63 4.36 2rokA12 ASP 438 HB2 0.06 0.03 0.10 -0.04 2.71 2.85 2rokA12 ASP 438 HB3 0.02 0.05 0.15 -0.04 2.70 2.88 2rokA12 HIS 439 H -0.22 0.05 -0.52 -0.55 8.41 7.17 2rokA12 HIS 439 HA -0.08 0.11 0.58 -0.75 4.63 4.48 2rokA12 HIS 439 HB2 -0.08 0.15 -0.13 -0.04 3.26 3.17 2rokA12 HIS 439 HB3 -0.06 -0.07 -0.22 -0.04 3.20 2.80 2rokA12 HIS 439 HD2 -0.09 0.07 -0.05 -0.04 6.97 6.85 2rokA12 HIS 439 HE1 -0.11 0.11 -0.15 -0.04 7.75 7.56 2rokA12 VAL 440 H -0.28 0.38 -0.11 -0.55 8.24 7.68 2rokA12 VAL 440 HA -0.21 0.24 1.04 -0.75 4.13 4.46 2rokA12 VAL 440 HB -0.40 0.00 0.15 -0.04 2.12 1.83 2rokA12 VAL 440 HG13 -0.16 0.03 -0.09 -0.04 0.97 0.71 2rokA12 VAL 440 HG23 -0.71 -0.03 -0.11 -0.04 0.95 0.06 2rokA12 LEU 441 H -0.09 0.74 0.40 -0.55 8.37 8.87 2rokA12 LEU 441 HA 0.06 0.04 0.95 -0.75 4.35 4.65 2rokA12 LEU 441 HB2 -0.22 0.00 0.05 -0.04 1.64 1.43 2rokA12 LEU 441 HB3 -0.03 0.10 0.06 -0.04 1.64 1.72 2rokA12 LEU 441 HG -0.14 -0.04 -0.20 -0.04 1.64 1.22 2rokA12 LEU 441 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 2rokA12 LEU 441 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 2rokA12 HIS 442 H 0.12 0.78 0.33 -0.55 8.41 9.09 2rokA12 HIS 442 HA -0.12 0.18 0.88 -0.75 4.63 4.81 2rokA12 HIS 442 HB2 -0.09 -0.02 -0.08 -0.04 3.26 3.04 2rokA12 HIS 442 HB3 0.01 -0.00 -0.04 -0.04 3.20 3.12 2rokA12 HIS 442 HD2 -1.38 -0.02 -0.13 -0.04 6.97 5.40 2rokA12 HIS 442 HE1 -0.10 -0.01 -0.21 -0.04 7.75 7.40 2rokA12 VAL 443 H -0.80 0.63 0.35 -0.55 8.24 7.87 2rokA12 VAL 443 HA -0.13 0.28 1.06 -0.75 4.13 4.58 2rokA12 VAL 443 HB -0.02 -0.06 -0.02 -0.04 2.12 1.99 2rokA12 VAL 443 HG13 0.15 0.01 -0.05 -0.04 0.97 1.03 2rokA12 VAL 443 HG23 -0.06 0.00 -0.27 -0.04 0.95 0.58 2rokA12 THR 444 H -0.13 0.65 0.34 -0.55 8.28 8.60 2rokA12 THR 444 HA -0.68 0.27 1.02 -0.75 4.39 4.25 2rokA12 THR 444 HB -0.12 -0.04 0.02 -0.04 4.32 4.14 2rokA12 THR 444 HG23 -0.18 0.01 -0.05 -0.04 1.22 0.96 2rokA12 PHE 445 H -0.98 0.68 0.32 -0.55 8.34 7.81 2rokA12 PHE 445 HA -0.32 0.13 0.79 -0.75 4.62 4.47 2rokA12 PHE 445 HB2 -1.53 0.08 0.06 -0.04 3.15 1.72 2rokA12 PHE 445 HB3 -1.07 -0.01 -0.10 -0.04 3.06 1.84 2rokA12 PHE 445 HD2 -0.25 0.12 -0.38 -0.04 7.28 6.73 2rokA12 PHE 445 HE2 0.05 0.05 -0.29 -0.04 7.38 7.14 2rokA12 PHE 445 HZ -0.27 -0.05 -0.42 -0.04 7.32 6.55 2rokA12 PRO 446 HA 0.11 0.04 0.56 -0.51 4.44 4.63 2rokA12 PRO 446 HB2 0.40 -0.06 0.06 -0.04 2.28 2.64 2rokA12 PRO 446 HB3 0.18 0.02 0.14 -0.04 2.02 2.32 2rokA12 PRO 446 HG2 0.30 0.07 0.14 -0.04 2.03 2.49 2rokA12 PRO 446 HG3 0.13 0.04 0.10 -0.04 2.03 2.26 2rokA12 PRO 446 HD2 0.07 0.17 0.32 -0.04 3.68 4.20 2rokA12 PRO 446 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 2rokA12 LYS 447 H 0.14 0.12 0.21 -0.55 8.42 8.34 2rokA12 LYS 447 HA 0.25 0.31 0.42 -0.75 4.32 4.55 2rokA12 LYS 447 HB2 0.10 0.04 0.13 -0.04 1.87 2.10 2rokA12 LYS 447 HB3 0.09 -0.03 0.14 -0.04 1.79 1.95 2rokA12 LYS 447 HG2 0.10 -0.09 0.11 -0.04 1.46 1.55 2rokA12 LYS 447 HG3 0.10 0.05 -0.12 -0.04 1.46 1.45 2rokA12 LYS 447 HD2 0.05 0.02 0.01 -0.04 1.69 1.72 2rokA12 LYS 447 HD3 0.05 -0.01 0.04 -0.04 1.68 1.72 2rokA12 LYS 447 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 2rokA12 LYS 447 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 2rokA12 GLU 448 H 0.24 -0.02 -0.40 -0.55 8.60 7.87 2rokA12 GLU 448 HA 0.13 0.05 0.38 -0.75 4.29 4.09 2rokA12 GLU 448 HB2 0.23 0.01 -0.03 -0.04 2.09 2.26 2rokA12 GLU 448 HB3 0.09 -0.00 0.06 -0.04 1.99 2.09 2rokA12 GLU 448 HG2 0.14 -0.08 0.03 -0.04 2.34 2.39 2rokA12 GLU 448 HG3 0.10 0.02 0.02 -0.04 2.34 2.44 2rokA12 TRP 449 H 0.59 0.42 -0.34 -0.55 7.97 8.10 2rokA12 TRP 449 HA 0.01 -0.05 0.51 -0.75 4.62 4.34 2rokA12 TRP 449 HB2 0.05 0.18 -0.04 -0.04 3.23 3.38 2rokA12 TRP 449 HB3 -0.32 -0.07 -0.09 -0.04 3.23 2.71 2rokA12 TRP 449 HD1 0.14 -0.04 -0.00 -0.04 7.22 7.27 2rokA12 TRP 449 HE1 0.13 0.06 0.08 -0.04 10.20 10.42 2rokA12 TRP 449 HE3 -0.42 -0.05 -0.20 -0.04 7.59 6.88 2rokA12 TRP 449 HZ2 0.18 -0.05 -0.13 -0.04 7.44 7.40 2rokA12 TRP 449 HZ3 -0.33 0.05 -0.26 -0.04 7.13 6.55 2rokA12 TRP 449 HH2 -0.46 -0.00 -0.09 -0.04 7.19 6.59 2rokA12 LYS 450 H 0.08 0.06 0.19 -0.55 8.42 8.20 2rokA12 LYS 450 HA 0.32 0.28 0.73 -0.75 4.32 4.90 2rokA12 LYS 450 HB2 0.06 -0.12 0.07 -0.04 1.87 1.84 2rokA12 LYS 450 HB3 0.14 -0.09 0.15 -0.04 1.79 1.95 2rokA12 LYS 450 HG2 0.05 -0.01 0.00 -0.04 1.46 1.47 2rokA12 LYS 450 HG3 0.09 0.21 -0.09 -0.04 1.46 1.63 2rokA12 LYS 450 HD2 0.04 0.04 -0.24 -0.04 1.69 1.49 2rokA12 LYS 450 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.52 2rokA12 LYS 450 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 2rokA12 LYS 450 HE3 0.04 0.06 -0.06 -0.04 2.99 2.99 2rokA12 THR 451 H 0.43 0.26 0.13 -0.55 8.28 8.56 2rokA12 THR 451 HA 0.04 0.09 0.39 -0.75 4.39 4.16 2rokA12 THR 451 HB 0.27 0.02 0.07 -0.04 4.32 4.63 2rokA12 THR 451 HG23 0.07 0.02 0.00 -0.04 1.22 1.27 2rokA12 SER 452 H 0.15 0.10 -0.23 -0.55 8.46 7.94 2rokA12 SER 452 HA 0.21 0.11 0.44 -0.75 4.49 4.50 2rokA12 SER 452 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2rokA12 SER 452 HB3 0.03 0.08 -0.01 -0.04 3.93 3.98 2rokA12 ASP 453 H -0.01 0.15 -0.16 -0.55 8.40 7.83 2rokA12 ASP 453 HA -0.20 0.09 0.48 -0.75 4.63 4.24 2rokA12 ASP 453 HB2 -0.20 0.07 0.13 -0.04 2.71 2.67 2rokA12 ASP 453 HB3 -1.06 0.06 0.05 -0.04 2.70 1.71 2rokA12 LEU 454 H 0.04 0.29 -0.35 -0.55 8.37 7.80 2rokA12 LEU 454 HA 0.14 0.08 0.44 -0.75 4.35 4.26 2rokA12 LEU 454 HB2 -0.17 0.06 0.11 -0.04 1.64 1.59 2rokA12 LEU 454 HB3 -0.15 -0.00 -0.07 -0.04 1.64 1.38 2rokA12 LEU 454 HG -0.15 0.04 -0.16 -0.04 1.64 1.34 2rokA12 LEU 454 HD13 -0.76 -0.02 -0.23 -0.04 0.93 -0.11 2rokA12 LEU 454 HD23 -0.32 0.01 -0.16 -0.04 0.89 0.37 2rokA12 TYR 455 H 0.05 0.58 -0.03 -0.55 8.29 8.33 2rokA12 TYR 455 HA 0.09 0.01 0.49 -0.75 4.56 4.39 2rokA12 TYR 455 HB2 0.02 0.06 0.19 -0.04 3.06 3.29 2rokA12 TYR 455 HB3 0.02 -0.00 0.02 -0.04 2.98 2.98 2rokA12 TYR 455 HD2 0.05 -0.04 -0.07 -0.04 7.15 7.05 2rokA12 TYR 455 HE2 0.04 0.09 -0.07 -0.04 6.85 6.86 2rokA12 GLN 456 H 0.07 0.52 -0.20 -0.55 8.47 8.32 2rokA12 GLN 456 HA 0.00 0.01 0.38 -0.75 4.36 4.00 2rokA12 GLN 456 HB2 -0.04 0.03 0.11 -0.04 2.15 2.21 2rokA12 GLN 456 HB3 -0.11 0.10 0.12 -0.04 2.02 2.09 2rokA12 GLN 456 HG2 -0.09 0.02 -0.07 -0.04 2.40 2.23 2rokA12 GLN 456 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 2rokA12 GLN 456 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.86 2rokA12 GLN 456 HE22 -0.08 -0.02 -0.02 -0.04 7.69 7.53 2rokA12 LEU 457 H -0.05 0.33 -0.38 -0.55 8.37 7.72 2rokA12 LEU 457 HA -0.25 0.06 0.47 -0.75 4.35 3.88 2rokA12 LEU 457 HB2 -0.16 0.03 0.07 -0.04 1.64 1.53 2rokA12 LEU 457 HB3 -0.32 0.08 0.12 -0.04 1.64 1.49 2rokA12 LEU 457 HG -1.69 -0.02 -0.16 -0.04 1.64 -0.28 2rokA12 LEU 457 HD13 -0.57 -0.01 0.01 -0.04 0.93 0.32 2rokA12 LEU 457 HD23 -0.69 -0.02 -0.09 -0.04 0.89 0.05 2rokA12 PHE 458 H 0.09 0.39 -0.13 -0.55 8.34 8.13 2rokA12 PHE 458 HA 0.19 0.13 0.71 -0.75 4.62 4.90 2rokA12 PHE 458 HB2 0.03 0.10 -0.01 -0.04 3.15 3.23 2rokA12 PHE 458 HB3 0.17 -0.07 -0.01 -0.04 3.06 3.11 2rokA12 PHE 458 HD2 0.14 0.05 -0.07 -0.04 7.28 7.36 2rokA12 PHE 458 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.19 2rokA12 PHE 458 HZ -0.01 -0.00 -0.13 -0.04 7.32 7.14 2rokA12 SER 459 H 0.16 0.69 0.16 -0.55 8.46 8.92 2rokA12 SER 459 HA 0.18 0.15 0.50 -0.75 4.49 4.56 2rokA12 SER 459 HB2 0.17 0.01 0.17 -0.04 3.95 4.25 2rokA12 SER 459 HB3 0.06 0.04 0.08 -0.04 3.93 4.06 2rokA12 ALA 460 H -0.04 0.16 -0.47 -0.55 8.40 7.50 2rokA12 ALA 460 HA -0.09 0.04 0.37 -0.75 4.34 3.91 2rokA12 ALA 460 HB3 -0.31 0.02 -0.00 -0.04 1.41 1.08 2rokA12 PHE 461 H 0.06 0.49 -0.29 -0.55 8.34 8.05 2rokA12 PHE 461 HA 0.06 0.08 0.64 -0.75 4.62 4.64 2rokA12 PHE 461 HB2 0.11 0.17 0.10 -0.04 3.15 3.50 2rokA12 PHE 461 HB3 0.07 -0.19 0.11 -0.04 3.06 3.01 2rokA12 PHE 461 HD2 0.19 0.05 0.06 -0.04 7.28 7.53 2rokA12 PHE 461 HE2 0.18 0.00 -0.01 -0.04 7.38 7.51 2rokA12 PHE 461 HZ 0.12 -0.03 -0.09 -0.04 7.32 7.28 2rokA12 GLY 462 H 0.15 0.43 -0.09 -0.55 8.43 8.37 2rokA12 GLY 462 HA2 0.07 0.07 0.27 -0.51 4.01 3.92 2rokA12 GLY 462 HA3 0.10 0.06 0.70 -0.51 4.01 4.36 2rokA12 ASN 463 H 0.06 0.15 0.08 -0.55 8.53 8.27 2rokA12 ASN 463 HA 0.08 0.12 0.66 -0.75 4.76 4.86 2rokA12 ASN 463 HB2 0.03 -0.01 0.14 -0.04 2.88 2.99 2rokA12 ASN 463 HB3 0.04 -0.01 0.20 -0.04 2.79 2.97 2rokA12 ASN 463 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 2rokA12 ASN 463 HD22 0.02 -0.01 0.03 -0.04 7.74 7.75 2rokA12 ILE 464 H 0.15 0.52 -0.20 -0.55 8.25 8.18 2rokA12 ILE 464 HA 0.07 0.08 0.38 -0.75 4.18 3.96 2rokA12 ILE 464 HB 0.02 0.09 0.07 -0.04 1.89 2.04 2rokA12 ILE 464 HG12 0.27 0.01 -0.30 -0.04 1.49 1.43 2rokA12 ILE 464 HG13 0.32 -0.05 -0.10 -0.04 1.21 1.34 2rokA12 ILE 464 HG23 0.20 0.00 -0.07 -0.04 0.93 1.02 2rokA12 ILE 464 HD13 -0.04 -0.03 -0.29 -0.04 0.88 0.48 2rokA12 GLN 465 H -0.01 0.46 0.27 -0.55 8.47 8.64 2rokA12 GLN 465 HA 0.05 0.16 0.80 -0.75 4.36 4.62 2rokA12 GLN 465 HB2 0.03 0.08 -0.12 -0.04 2.15 2.11 2rokA12 GLN 465 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.89 2rokA12 GLN 465 HG2 0.00 0.01 -0.06 -0.04 2.40 2.32 2rokA12 GLN 465 HG3 0.05 0.04 0.08 -0.04 2.39 2.51 2rokA12 GLN 465 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2rokA12 GLN 465 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2rokA12 ILE 466 H -0.07 0.24 0.17 -0.55 8.25 8.04 2rokA12 ILE 466 HA -0.23 0.27 0.96 -0.75 4.18 4.43 2rokA12 ILE 466 HB -0.31 -0.02 0.06 -0.04 1.89 1.57 2rokA12 ILE 466 HG12 -0.39 0.08 -0.23 -0.04 1.49 0.90 2rokA12 ILE 466 HG13 -0.50 -0.07 -0.47 -0.04 1.21 0.13 2rokA12 ILE 466 HG23 -0.60 -0.01 -0.13 -0.04 0.93 0.15 2rokA12 ILE 466 HD13 -0.91 -0.02 -0.14 -0.04 0.88 -0.23 2rokA12 SER 467 H -0.14 0.68 0.19 -0.55 8.46 8.65 2rokA12 SER 467 HA 0.05 0.12 0.85 -0.75 4.49 4.76 2rokA12 SER 467 HB2 0.14 -0.06 0.10 -0.04 3.95 4.08 2rokA12 SER 467 HB3 0.16 0.09 0.05 -0.04 3.93 4.19 2rokA12 TRP 468 H 0.17 0.14 0.10 -0.55 7.97 7.84 2rokA12 TRP 468 HA 0.01 0.03 0.63 -0.75 4.62 4.53 2rokA12 TRP 468 HB2 0.04 0.00 0.08 -0.04 3.23 3.31 2rokA12 TRP 468 HB3 0.03 0.06 0.02 -0.04 3.23 3.31 2rokA12 TRP 468 HD1 0.04 0.02 0.03 -0.04 7.22 7.27 2rokA12 TRP 468 HE1 0.04 -0.05 -0.00 -0.04 10.20 10.14 2rokA12 TRP 468 HE3 0.11 0.21 0.06 -0.04 7.59 7.93 2rokA12 TRP 468 HZ2 0.03 -0.26 -0.08 -0.04 7.44 7.08 2rokA12 TRP 468 HZ3 0.47 0.05 -0.26 -0.04 7.13 7.34 2rokA12 TRP 468 HH2 0.09 0.08 -0.29 -0.04 7.19 7.03 2rokA12 ILE 469 H 0.22 0.41 0.49 -0.55 8.25 8.81 2rokA12 ILE 469 HA 0.11 0.14 0.68 -0.75 4.18 4.36 2rokA12 ILE 469 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 2rokA12 ILE 469 HG12 -0.33 -0.07 -0.22 -0.04 1.49 0.83 2rokA12 ILE 469 HG13 -0.10 0.00 -0.19 -0.04 1.21 0.88 2rokA12 ILE 469 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 2rokA12 ILE 469 HD13 -0.54 0.00 -0.13 -0.04 0.88 0.17 2rokA12 ASP 470 H 0.20 0.44 0.42 -0.55 8.40 8.92 2rokA12 ASP 470 HA 0.05 0.17 0.54 -0.75 4.63 4.64 2rokA12 ASP 470 HB2 0.01 0.10 -0.19 -0.04 2.71 2.59 2rokA12 ASP 470 HB3 0.00 -0.18 0.04 -0.04 2.70 2.52 2rokA12 ASP 471 H 0.02 0.19 0.18 -0.55 8.40 8.24 2rokA12 ASP 471 HA -0.04 0.12 0.44 -0.75 4.63 4.40 2rokA12 ASP 471 HB2 -0.02 0.01 0.16 -0.04 2.71 2.82 2rokA12 ASP 471 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 2rokA12 THR 472 H 0.02 -0.08 -0.39 -0.55 8.28 7.28 2rokA12 THR 472 HA -0.07 0.26 0.62 -0.75 4.39 4.45 2rokA12 THR 472 HB -0.22 0.11 0.18 -0.04 4.32 4.35 2rokA12 THR 472 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.04 2rokA12 SER 473 H 0.01 0.23 -0.07 -0.55 8.46 8.09 2rokA12 SER 473 HA -0.67 0.38 0.99 -0.75 4.49 4.44 2rokA12 SER 473 HB2 -0.08 -0.13 -0.01 -0.04 3.95 3.68 2rokA12 SER 473 HB3 -0.14 0.06 -0.03 -0.04 3.93 3.78 2rokA12 ALA 474 H -0.42 0.64 0.34 -0.55 8.40 8.41 2rokA12 ALA 474 HA -0.22 0.05 0.76 -0.75 4.34 4.17 2rokA12 ALA 474 HB3 -0.46 0.02 -0.19 -0.04 1.41 0.73 2rokA12 PHE 475 H -0.12 0.72 0.30 -0.55 8.34 8.68 2rokA12 PHE 475 HA -0.16 0.21 1.04 -0.75 4.62 4.95 2rokA12 PHE 475 HB2 -0.07 -0.01 0.13 -0.04 3.15 3.16 2rokA12 PHE 475 HB3 -0.04 0.01 0.09 -0.04 3.06 3.08 2rokA12 PHE 475 HD2 0.00 0.12 -0.01 -0.04 7.28 7.36 2rokA12 PHE 475 HE2 -0.41 -0.00 -0.06 -0.04 7.38 6.87 2rokA12 PHE 475 HZ -0.48 0.02 -0.07 -0.04 7.32 6.75 2rokA12 VAL 476 H -0.03 0.61 0.25 -0.55 8.24 8.52 2rokA12 VAL 476 HA -0.22 0.27 0.95 -0.75 4.13 4.37 2rokA12 VAL 476 HB -0.67 -0.07 -0.02 -0.04 2.12 1.32 2rokA12 VAL 476 HG13 -0.71 0.02 -0.18 -0.04 0.97 0.06 2rokA12 VAL 476 HG23 -0.47 -0.00 -0.31 -0.04 0.95 0.13 2rokA12 SER 477 H -0.13 0.65 0.27 -0.55 8.46 8.71 2rokA12 SER 477 HA -0.12 0.10 0.85 -0.75 4.49 4.56 2rokA12 SER 477 HB2 -0.07 -0.03 0.02 -0.04 3.95 3.83 2rokA12 SER 477 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.90 2rokA12 LEU 478 H -0.02 0.67 0.34 -0.55 8.37 8.82 2rokA12 LEU 478 HA 0.00 0.12 0.75 -0.75 4.35 4.46 2rokA12 LEU 478 HB2 -0.11 0.08 0.04 -0.04 1.64 1.61 2rokA12 LEU 478 HB3 -0.15 -0.10 0.08 -0.04 1.64 1.43 2rokA12 LEU 478 HG -0.22 0.04 -0.21 -0.04 1.64 1.21 2rokA12 LEU 478 HD13 -0.58 -0.02 -0.24 -0.04 0.93 0.05 2rokA12 LEU 478 HD23 -0.09 0.03 -0.20 -0.04 0.89 0.60 2rokA12 SER 479 H 0.04 0.18 0.06 -0.55 8.46 8.20 2rokA12 SER 479 HA -0.00 0.10 0.29 -0.75 4.49 4.12 2rokA12 SER 479 HB2 0.05 0.04 0.10 -0.04 3.95 4.10 2rokA12 SER 479 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 2rokA12 GLN 480 H -0.01 0.09 -0.13 -0.55 8.47 7.87 2rokA12 GLN 480 HA -0.03 0.25 0.71 -0.75 4.36 4.53 2rokA12 GLN 480 HB2 0.01 -0.08 0.02 -0.04 2.15 2.06 2rokA12 GLN 480 HB3 0.00 -0.08 0.08 -0.04 2.02 1.98 2rokA12 GLN 480 HG2 -0.01 0.14 0.03 -0.04 2.40 2.51 2rokA12 GLN 480 HG3 0.01 -0.02 -0.41 -0.04 2.39 1.93 2rokA12 GLN 480 HE21 0.00 0.06 -0.00 -0.04 6.97 6.99 2rokA12 GLN 480 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2rokA12 PRO 481 HA 0.02 0.18 0.46 -0.51 4.44 4.59 2rokA12 PRO 481 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 2rokA12 PRO 481 HB3 0.05 -0.07 -0.18 -0.04 2.02 1.78 2rokA12 PRO 481 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2rokA12 PRO 481 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2rokA12 PRO 481 HD2 -0.01 0.14 0.23 -0.04 3.68 4.00 2rokA12 PRO 481 HD3 -0.01 0.19 0.12 -0.04 3.65 3.91 2rokA12 GLU 482 H 0.00 0.15 -0.17 -0.55 8.60 8.04 2rokA12 GLU 482 HA 0.01 0.11 0.53 -0.75 4.29 4.18 2rokA12 GLU 482 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 2rokA12 GLU 482 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 2rokA12 GLU 482 HG2 0.04 -0.00 -0.10 -0.04 2.34 2.24 2rokA12 GLU 482 HG3 0.03 0.01 0.07 -0.04 2.34 2.40 2rokA12 GLN 483 H -0.03 0.19 -0.33 -0.55 8.47 7.76 2rokA12 GLN 483 HA -0.04 0.08 0.38 -0.75 4.36 4.03 2rokA12 GLN 483 HB2 -0.20 0.14 0.12 -0.04 2.15 2.17 2rokA12 GLN 483 HB3 -0.70 0.03 0.08 -0.04 2.02 1.39 2rokA12 GLN 483 HG2 0.18 0.06 0.03 -0.04 2.40 2.63 2rokA12 GLN 483 HG3 0.03 -0.10 0.03 -0.04 2.39 2.32 2rokA12 GLN 483 HE21 0.23 -0.02 0.08 -0.04 6.97 7.22 2rokA12 GLN 483 HE22 0.20 0.54 0.23 -0.04 7.69 8.62 2rokA12 VAL 484 H -0.10 0.22 -0.31 -0.55 8.24 7.50 2rokA12 VAL 484 HA -0.13 0.04 0.45 -0.75 4.13 3.74 2rokA12 VAL 484 HB -0.04 0.26 0.24 -0.04 2.12 2.54 2rokA12 VAL 484 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 2rokA12 VAL 484 HG23 -0.09 -0.00 -0.16 -0.04 0.95 0.65 2rokA12 GLN 485 H -0.02 0.31 -0.18 -0.55 8.47 8.03 2rokA12 GLN 485 HA 0.02 0.02 0.42 -0.75 4.36 4.06 2rokA12 GLN 485 HB2 0.01 0.00 0.15 -0.04 2.15 2.28 2rokA12 GLN 485 HB3 0.02 0.15 0.17 -0.04 2.02 2.32 2rokA12 GLN 485 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 2rokA12 GLN 485 HG3 0.02 -0.01 0.03 -0.04 2.39 2.40 2rokA12 GLN 485 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 2rokA12 GLN 485 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 2rokA12 ILE 486 H 0.03 0.37 -0.16 -0.55 8.25 7.94 2rokA12 ILE 486 HA 0.11 0.04 0.45 -0.75 4.18 4.03 2rokA12 ILE 486 HB 0.21 0.08 0.17 -0.04 1.89 2.31 2rokA12 ILE 486 HG12 0.12 -0.01 0.02 -0.04 1.49 1.57 2rokA12 ILE 486 HG13 0.09 0.11 0.05 -0.04 1.21 1.42 2rokA12 ILE 486 HG23 0.30 0.00 -0.06 -0.04 0.93 1.12 2rokA12 ILE 486 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.92 2rokA12 ALA 487 H 0.02 0.62 -0.07 -0.55 8.40 8.42 2rokA12 ALA 487 HA 0.31 0.02 0.37 -0.75 4.34 4.28 2rokA12 ALA 487 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 2rokA12 VAL 488 H 0.06 0.57 -0.19 -0.55 8.24 8.13 2rokA12 VAL 488 HA 0.06 0.02 0.48 -0.75 4.13 3.93 2rokA12 VAL 488 HB 0.03 0.11 0.14 -0.04 2.12 2.35 2rokA12 VAL 488 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 2rokA12 VAL 488 HG23 0.04 -0.02 -0.04 -0.04 0.95 0.89 2rokA12 ASN 489 H 0.07 0.37 -0.28 -0.55 8.53 8.14 2rokA12 ASN 489 HA -0.01 0.06 0.68 -0.75 4.76 4.74 2rokA12 ASN 489 HB2 0.05 0.01 0.13 -0.04 2.88 3.03 2rokA12 ASN 489 HB3 0.09 0.11 0.21 -0.04 2.79 3.16 2rokA12 ASN 489 HD21 0.13 0.01 -0.03 -0.04 7.03 7.09 2rokA12 ASN 489 HD22 0.13 -0.03 -0.04 -0.04 7.74 7.76 2rokA12 THR 490 H 0.12 0.59 0.07 -0.55 8.28 8.52 2rokA12 THR 490 HA 0.18 0.05 0.36 -0.75 4.39 4.23 2rokA12 THR 490 HB 0.24 -0.03 0.06 -0.04 4.32 4.56 2rokA12 THR 490 HG23 0.21 0.02 0.01 -0.04 1.22 1.42 2rokA12 SER 491 H 0.07 0.47 -0.23 -0.55 8.46 8.23 2rokA12 SER 491 HA 0.09 -0.01 0.40 -0.75 4.49 4.21 2rokA12 SER 491 HB2 0.03 -0.12 0.14 -0.04 3.95 3.96 2rokA12 SER 491 HB3 0.12 0.08 0.12 -0.04 3.93 4.22 2rokA12 LYS 492 H -0.20 0.33 -0.43 -0.55 8.42 7.56 2rokA12 LYS 492 HA -0.17 0.03 0.45 -0.75 4.32 3.87 2rokA12 LYS 492 HB2 -0.66 0.14 0.10 -0.04 1.87 1.41 2rokA12 LYS 492 HB3 -0.33 -0.05 0.11 -0.04 1.79 1.47 2rokA12 LYS 492 HG2 -0.13 -0.05 0.09 -0.04 1.46 1.32 2rokA12 LYS 492 HG3 -0.15 0.09 0.11 -0.04 1.46 1.46 2rokA12 LYS 492 HD2 -0.13 -0.06 0.06 -0.04 1.69 1.53 2rokA12 LYS 492 HD3 -0.08 -0.05 0.07 -0.04 1.68 1.58 2rokA12 LYS 492 HE2 -0.11 0.07 0.22 -0.04 2.99 3.14 2rokA12 LYS 492 HE3 -0.26 0.05 0.11 -0.04 2.99 2.85 2rokA12 TYR 493 H -0.22 0.40 -0.40 -0.55 8.29 7.52 2rokA12 TYR 493 HA -0.01 0.12 0.68 -0.75 4.56 4.60 2rokA12 TYR 493 HB2 0.04 0.08 0.07 -0.04 3.06 3.21 2rokA12 TYR 493 HB3 0.02 -0.07 0.13 -0.04 2.98 3.02 2rokA12 TYR 493 HD2 0.03 0.05 0.01 -0.04 7.15 7.20 2rokA12 TYR 493 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 2rokA12 ALA 494 H -0.12 0.40 -0.15 -0.55 8.40 7.98 2rokA12 ALA 494 HA -0.22 -0.05 0.53 -0.75 4.34 3.84 2rokA12 ALA 494 HB3 -0.90 -0.03 0.15 -0.04 1.41 0.59 2rokA12 GLU 495 H -0.10 -0.05 0.26 -0.55 8.60 8.16 2rokA12 GLU 495 HA -0.03 0.20 0.67 -0.75 4.29 4.38 2rokA12 GLU 495 HB2 0.02 0.12 -0.14 -0.04 2.09 2.05 2rokA12 GLU 495 HB3 0.05 -0.04 0.04 -0.04 1.99 2.00 2rokA12 GLU 495 HG2 0.04 -0.04 0.12 -0.04 2.34 2.42 2rokA12 GLU 495 HG3 0.01 0.05 0.14 -0.04 2.34 2.50 2rokA12 SER 496 H -0.01 -0.09 0.25 -0.55 8.46 8.06 2rokA12 SER 496 HA 0.17 0.18 0.78 -0.75 4.49 4.86 2rokA12 SER 496 HB2 0.51 -0.01 0.16 -0.04 3.95 4.57 2rokA12 SER 496 HB3 0.24 0.06 -0.13 -0.04 3.93 4.06 2rokA12 TYR 497 H -0.20 0.15 0.20 -0.55 8.29 7.89 2rokA12 TYR 497 HA -0.19 0.22 0.71 -0.75 4.56 4.55 2rokA12 TYR 497 HB2 -0.35 0.04 0.12 -0.04 3.06 2.84 2rokA12 TYR 497 HB3 -0.66 0.06 -0.08 -0.04 2.98 2.25 2rokA12 TYR 497 HD2 0.16 -0.01 -0.22 -0.04 7.15 7.04 2rokA12 TYR 497 HE2 0.08 0.02 -0.05 -0.04 6.85 6.86 2rokA12 ARG 498 H 0.04 0.56 0.38 -0.55 8.46 8.89 2rokA12 ARG 498 HA -0.04 0.14 0.74 -0.75 4.34 4.43 2rokA12 ARG 498 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 2rokA12 ARG 498 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 2rokA12 ARG 498 HG2 -0.05 0.05 0.02 -0.04 1.67 1.65 2rokA12 ARG 498 HG3 -0.07 0.04 -0.43 -0.04 1.67 1.17 2rokA12 ARG 498 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.05 2rokA12 ARG 498 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.07 2rokA12 ILE 499 H 0.05 0.27 0.22 -0.55 8.25 8.24 2rokA12 ILE 499 HA 0.08 0.26 1.00 -0.75 4.18 4.77 2rokA12 ILE 499 HB 0.15 0.01 0.03 -0.04 1.89 2.04 2rokA12 ILE 499 HG12 0.35 0.02 -0.09 -0.04 1.49 1.73 2rokA12 ILE 499 HG13 0.34 -0.10 -0.53 -0.04 1.21 0.88 2rokA12 ILE 499 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 2rokA12 ILE 499 HD13 0.33 0.00 -0.10 -0.04 0.88 1.06 2rokA12 GLN 500 H 0.10 0.69 0.40 -0.55 8.47 9.11 2rokA12 GLN 500 HA 0.07 0.12 0.54 -0.75 4.36 4.33 2rokA12 GLN 500 HB2 0.07 -0.09 0.14 -0.04 2.15 2.23 2rokA12 GLN 500 HB3 0.08 0.10 -0.06 -0.04 2.02 2.10 2rokA12 GLN 500 HG2 0.28 0.04 -0.10 -0.04 2.40 2.58 2rokA12 GLN 500 HG3 0.18 0.07 -0.18 -0.04 2.39 2.42 2rokA12 GLN 500 HE21 0.23 -0.03 -0.17 -0.04 6.97 6.96 2rokA12 GLN 500 HE22 0.01 0.04 -0.14 -0.04 7.69 7.56 2rokA12 THR 501 H 0.06 0.13 0.18 -0.55 8.28 8.10 2rokA12 THR 501 HA 0.07 0.24 0.81 -0.75 4.39 4.75 2rokA12 THR 501 HB 0.05 0.08 0.24 -0.04 4.32 4.66 2rokA12 THR 501 HG23 0.03 0.05 0.07 -0.04 1.22 1.33 2rokA12 TYR 502 H 0.16 0.70 0.29 -0.55 8.29 8.89 2rokA12 TYR 502 HA 0.17 0.08 0.40 -0.75 4.56 4.46 2rokA12 TYR 502 HB2 -0.09 0.04 -0.08 -0.04 3.06 2.89 2rokA12 TYR 502 HB3 -0.08 0.05 0.12 -0.04 2.98 3.03 2rokA12 TYR 502 HD2 -0.29 -0.00 -0.17 -0.04 7.15 6.64 2rokA12 TYR 502 HE2 -0.82 0.03 -0.06 -0.04 6.85 5.96 2rokA12 ALA 503 H 0.14 0.13 -0.14 -0.55 8.40 7.98 2rokA12 ALA 503 HA 0.09 0.11 0.39 -0.75 4.34 4.17 2rokA12 ALA 503 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 2rokA12 GLU 504 H 0.06 0.02 -0.25 -0.55 8.60 7.89 2rokA12 GLU 504 HA -0.00 0.10 0.45 -0.75 4.29 4.08 2rokA12 GLU 504 HB2 0.06 0.02 0.13 -0.04 2.09 2.26 2rokA12 GLU 504 HB3 0.02 0.08 0.01 -0.04 1.99 2.06 2rokA12 GLU 504 HG2 0.01 0.08 0.05 -0.04 2.34 2.43 2rokA12 GLU 504 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 2rokA12 TYR 505 H 0.10 0.39 -0.27 -0.55 8.29 7.96 2rokA12 TYR 505 HA -0.19 0.06 0.44 -0.75 4.56 4.11 2rokA12 TYR 505 HB2 -0.23 -0.01 0.01 -0.04 3.06 2.80 2rokA12 TYR 505 HB3 -0.17 0.10 0.11 -0.04 2.98 2.98 2rokA12 TYR 505 HD2 -0.64 0.02 -0.13 -0.04 7.15 6.36 2rokA12 TYR 505 HE2 -0.19 0.02 -0.09 -0.04 6.85 6.54 2rokA12 VAL 506 H -0.05 0.59 -0.08 -0.55 8.24 8.15 2rokA12 VAL 506 HA -0.17 0.02 0.38 -0.75 4.13 3.60 2rokA12 VAL 506 HB -0.01 0.03 0.17 -0.04 2.12 2.27 2rokA12 VAL 506 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.79 2rokA12 VAL 506 HG23 -0.11 0.00 -0.01 -0.04 0.95 0.80 2rokA12 GLY 507 H -0.07 0.52 -0.20 -0.55 8.43 8.14 2rokA12 GLY 507 HA2 -0.06 0.02 0.35 -0.51 4.01 3.81 2rokA12 GLY 507 HA3 -0.06 0.05 0.29 -0.51 4.01 3.78 2rokA12 LYS 508 H -0.19 0.29 -0.44 -0.55 8.42 7.53 2rokA12 LYS 508 HA -0.13 0.07 0.61 -0.75 4.32 4.11 2rokA12 LYS 508 HB2 -0.33 0.13 0.14 -0.04 1.87 1.77 2rokA12 LYS 508 HB3 -0.20 -0.05 0.03 -0.04 1.79 1.53 2rokA12 LYS 508 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.28 2rokA12 LYS 508 HG3 -0.11 0.05 -0.01 -0.04 1.46 1.35 2rokA12 LYS 508 HD2 -0.12 0.00 -0.06 -0.04 1.69 1.47 2rokA12 LYS 508 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.46 2rokA12 LYS 508 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2rokA12 LYS 508 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 2rokA12 LYS 509 H -0.39 0.52 0.00 -0.55 8.42 8.00 2rokA12 LYS 509 HA -0.27 0.01 0.32 -0.75 4.32 3.63 2rokA12 LYS 509 HB2 -0.54 0.02 0.03 -0.04 1.87 1.34 2rokA12 LYS 509 HB3 -0.19 0.12 0.11 -0.04 1.79 1.79 2rokA12 LYS 509 HG2 -0.07 -0.00 -0.13 -0.04 1.46 1.22 2rokA12 LYS 509 HG3 -0.11 -0.01 0.00 -0.04 1.46 1.30 2rokA12 LYS 509 HD2 0.07 0.02 -0.05 -0.04 1.69 1.69 2rokA12 LYS 509 HD3 0.12 -0.04 -0.06 -0.04 1.68 1.66 2rokA12 LYS 509 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2rokA12 LYS 509 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 2rokA12 GLN 510 H -0.12 0.33 -0.49 -0.55 8.47 7.64 2rokA12 GLN 510 HA -0.05 -0.02 0.30 -0.75 4.36 3.83 2rokA12 GLN 510 HB2 -0.07 0.18 -0.00 -0.04 2.15 2.22 2rokA12 GLN 510 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.92 2rokA12 GLN 510 HG2 -0.06 0.18 0.02 -0.04 2.40 2.50 2rokA12 GLN 510 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.31 2rokA12 GLN 510 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.90 2rokA12 GLN 510 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2rokA12 LYS 511 H -0.09 0.41 -0.47 -0.55 8.42 7.72 2rokA12 LYS 511 HA -0.05 0.01 0.47 -0.75 4.32 4.00 2rokA12 LYS 511 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.83 2rokA12 LYS 511 HB3 -0.07 0.03 0.11 -0.04 1.79 1.82 2rokA12 LYS 511 HG2 -0.10 0.09 -0.01 -0.04 1.46 1.40 2rokA12 LYS 511 HG3 -0.06 -0.02 -0.23 -0.04 1.46 1.11 2rokA12 LYS 511 HD2 -0.06 -0.06 -0.03 -0.04 1.69 1.50 2rokA12 LYS 511 HD3 -0.09 0.05 0.00 -0.04 1.68 1.60 2rokA12 LYS 511 HE2 -0.14 0.01 -0.12 -0.04 2.99 2.71 2rokA12 LYS 511 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.79 2rokA12 GLY 512 H -0.06 0.55 -0.33 -0.55 8.43 8.05 2rokA12 GLY 512 HA2 -0.02 0.07 0.67 -0.51 4.01 4.21 2rokA12 GLY 512 HA3 -0.03 0.01 0.30 -0.51 4.01 3.79 2rokA12 LYS 513 H -0.03 0.26 0.00 -0.55 8.42 8.10 2rokA12 LYS 513 HA -0.01 0.21 0.74 -0.75 4.32 4.51 2rokA12 LYS 513 HB2 -0.04 0.06 -0.18 -0.04 1.87 1.67 2rokA12 LYS 513 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 2rokA12 LYS 513 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 2rokA12 LYS 513 HG3 -0.02 -0.05 -0.13 -0.04 1.46 1.22 2rokA12 LYS 513 HD2 0.00 0.03 0.09 -0.04 1.69 1.77 2rokA12 LYS 513 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2rokA12 LYS 513 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 2rokA12 LYS 513 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2rokA12 GLN 514 H -0.01 0.09 0.03 -0.55 8.47 8.03 2rokA12 GLN 514 HA -0.01 0.17 0.74 -0.75 4.36 4.51 2rokA12 GLN 514 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 2rokA12 GLN 514 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2rokA12 GLN 514 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.34 2rokA12 GLN 514 HG3 -0.01 0.03 -0.04 -0.04 2.39 2.33 2rokA12 GLN 514 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 2rokA12 GLN 514 HE22 -0.03 0.59 0.13 -0.04 7.69 8.34 2rokA12 VAL 515 H -0.01 0.21 -0.08 -0.55 8.24 7.81 2rokA12 VAL 515 HA -0.00 0.12 0.66 -0.75 4.13 4.15 2rokA12 VAL 515 HB -0.00 -0.14 0.10 -0.04 2.12 2.03 2rokA12 VAL 515 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 2rokA12 VAL 515 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 2rokA12 LYS 516 H 0.00 0.11 0.12 -0.55 8.42 8.09 2rokA12 LYS 516 HA 0.01 0.12 0.48 -0.75 4.32 4.17 2rokA12 LYS 516 HB2 0.00 -0.04 0.08 -0.04 1.87 1.88 2rokA12 LYS 516 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 2rokA12 LYS 516 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 2rokA12 LYS 516 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2rokA12 LYS 516 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 2rokA12 LYS 516 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2rokA12 LYS 516 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2rokA12 LYS 516 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2rokA12 SER 517 H 0.00 -0.07 -0.15 -0.55 8.46 7.70 2rokA12 SER 517 HA 0.00 0.05 0.37 -0.75 4.49 4.16 2rokA12 SER 517 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 2rokA12 SER 517 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2rokA12 GLY 518 H 0.00 0.13 0.09 -0.55 8.43 8.11 2rokA12 GLY 518 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 2rokA12 GLY 518 HA3 -0.00 0.19 0.66 -0.51 4.01 4.35 2rokA12 PRO 519 HA 0.02 0.06 0.44 -0.51 4.44 4.45 2rokA12 PRO 519 HB2 0.02 -0.05 0.04 -0.04 2.28 2.24 2rokA12 PRO 519 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 2rokA12 PRO 519 HG2 0.02 0.08 0.07 -0.04 2.03 2.17 2rokA12 PRO 519 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2rokA12 PRO 519 HD2 0.01 0.16 0.15 -0.04 3.68 3.97 2rokA12 PRO 519 HD3 0.01 0.26 -0.02 -0.04 3.65 3.86 2rokA12 SER 520 H 0.02 0.17 0.20 -0.55 8.46 8.29 2rokA12 SER 520 HA 0.01 0.13 0.44 -0.75 4.49 4.30 2rokA12 SER 520 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 2rokA12 SER 520 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 2rokA12 SER 521 H 0.01 0.05 -0.43 -0.55 8.46 7.55 2rokA12 SER 521 HA 0.01 0.07 0.38 -0.75 4.49 4.19 2rokA12 SER 521 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2rokA12 SER 521 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 2rokA12 GLY 522 H 0.01 0.20 -0.51 -0.55 8.43 7.58 2rokA12 GLY 522 HA2 0.00 0.10 0.16 -0.51 4.01 3.76 2rokA12 GLY 522 HA3 0.01 0.05 0.16 -0.51 4.01 3.71