============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 18 0.900 -8.183 12.880 31.673 -99.200 -91.000 TYR 19 0.840 -1.352 12.956 30.247 -99.200 -91.000 PHE 30 1.000 -3.082 15.422 19.160 -99.200 -91.000 PHE 31 1.000 0.591 17.005 25.921 -99.200 -91.000 HIS 39 0.900 2.822 11.480 15.804 -99.200 -91.000 TYR 41 0.840 0.893 15.184 14.376 -99.200 -91.000 TYR 64 0.840 2.723 18.570 20.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4oA1 MET 434 HA -0.00 -0.10 0.20 -0.75 4.52 3.86 1r4oA1 MET 434 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 1r4oA1 MET 434 HB3 -0.00 -0.00 -0.03 -0.04 2.03 1.95 1r4oA1 MET 434 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1r4oA1 MET 434 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.53 1r4oA1 MET 434 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1r4oA1 LYS 435 H -0.01 0.12 0.05 -0.55 8.42 8.03 1r4oA1 LYS 435 HA -0.01 0.06 0.16 -0.75 4.32 3.79 1r4oA1 LYS 435 HB2 -0.01 0.03 0.09 -0.04 1.87 1.95 1r4oA1 LYS 435 HB3 -0.01 0.26 0.08 -0.04 1.79 2.08 1r4oA1 LYS 435 HG2 -0.01 -0.09 -0.08 -0.04 1.46 1.25 1r4oA1 LYS 435 HG3 -0.01 0.01 -0.43 -0.04 1.46 0.99 1r4oA1 LYS 435 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 1r4oA1 LYS 435 HD3 -0.01 0.04 -0.10 -0.04 1.68 1.58 1r4oA1 LYS 435 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1r4oA1 LYS 435 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1r4oA1 PRO 436 HA -0.01 0.02 0.50 -0.51 4.44 4.44 1r4oA1 PRO 436 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 1r4oA1 PRO 436 HB3 -0.00 0.00 0.07 -0.04 2.02 2.04 1r4oA1 PRO 436 HG2 -0.01 0.05 0.08 -0.04 2.03 2.12 1r4oA1 PRO 436 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1r4oA1 PRO 436 HD2 -0.01 0.14 0.18 -0.04 3.68 3.95 1r4oA1 PRO 436 HD3 -0.01 0.12 0.11 -0.04 3.65 3.83 1r4oA1 ALA 437 H -0.01 0.30 0.26 -0.55 8.40 8.41 1r4oA1 ALA 437 HA -0.01 0.03 0.49 -0.75 4.34 4.09 1r4oA1 ALA 437 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1r4oA1 ARG 438 H -0.00 0.13 -0.08 -0.55 8.46 7.95 1r4oA1 ARG 438 HA -0.00 -0.01 0.22 -0.75 4.34 3.80 1r4oA1 ARG 438 HB2 -0.00 0.26 0.32 -0.04 1.90 2.44 1r4oA1 ARG 438 HB3 -0.00 0.02 0.31 -0.04 1.80 2.09 1r4oA1 ARG 438 HG2 -0.00 0.02 0.06 -0.04 1.67 1.71 1r4oA1 ARG 438 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.54 1r4oA1 ARG 438 HD2 0.00 -0.04 0.05 -0.04 3.22 3.19 1r4oA1 ARG 438 HD3 0.00 -0.06 0.12 -0.04 3.22 3.25 1r4oA1 PRO 439 HA 0.01 0.04 0.65 -0.51 4.44 4.63 1r4oA1 PRO 439 HB2 -0.00 0.04 -0.25 -0.04 2.28 2.03 1r4oA1 PRO 439 HB3 -0.00 0.03 -0.17 -0.04 2.02 1.83 1r4oA1 PRO 439 HG2 -0.00 0.12 -0.15 -0.04 2.03 1.96 1r4oA1 PRO 439 HG3 -0.00 0.06 -0.10 -0.04 2.03 1.95 1r4oA1 PRO 439 HD2 -0.00 0.07 -0.25 -0.04 3.68 3.46 1r4oA1 PRO 439 HD3 -0.00 0.23 -0.27 -0.04 3.65 3.56 1r4oA1 CYS 440 H 0.01 0.94 0.15 -0.55 8.50 9.05 1r4oA1 CYS 440 HA 0.02 0.05 0.18 -0.75 4.58 4.08 1r4oA1 CYS 440 HB2 0.02 0.28 0.03 -0.04 2.97 3.26 1r4oA1 CYS 440 HB3 0.00 -0.36 0.19 -0.04 2.97 2.75 1r4oA1 LEU 441 H 0.01 0.41 0.24 -0.55 8.37 8.48 1r4oA1 LEU 441 HA -0.00 0.20 0.69 -0.75 4.35 4.49 1r4oA1 LEU 441 HB2 -0.00 0.10 0.17 -0.04 1.64 1.87 1r4oA1 LEU 441 HB3 -0.01 0.05 0.02 -0.04 1.64 1.66 1r4oA1 LEU 441 HG -0.01 0.00 0.13 -0.04 1.64 1.73 1r4oA1 LEU 441 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1r4oA1 LEU 441 HD23 -0.01 0.00 0.10 -0.04 0.89 0.95 1r4oA1 VAL 442 H 0.00 -0.17 -0.23 -0.55 8.24 7.30 1r4oA1 VAL 442 HA -0.01 0.39 0.85 -0.75 4.13 4.60 1r4oA1 VAL 442 HB 0.00 -0.18 0.03 -0.04 2.12 1.94 1r4oA1 VAL 442 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.87 1r4oA1 VAL 442 HG23 0.01 0.04 -0.19 -0.04 0.95 0.77 1r4oA1 CYS 443 H -0.01 -0.18 -0.03 -0.55 8.50 7.73 1r4oA1 CYS 443 HA -0.03 0.34 0.34 -0.75 4.58 4.48 1r4oA1 CYS 443 HB2 -0.05 -0.00 -0.31 -0.04 2.97 2.56 1r4oA1 CYS 443 HB3 -0.06 0.06 -0.68 -0.04 2.97 2.25 1r4oA1 SER 444 H -0.01 0.10 -0.01 -0.55 8.46 8.00 1r4oA1 SER 444 HA -0.01 0.26 0.30 -0.75 4.49 4.29 1r4oA1 SER 444 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 1r4oA1 SER 444 HB3 -0.01 0.01 0.18 -0.04 3.93 4.07 1r4oA1 ASP 445 H -0.00 -0.12 -0.35 -0.55 8.40 7.37 1r4oA1 ASP 445 HA -0.00 0.19 0.61 -0.75 4.63 4.67 1r4oA1 ASP 445 HB2 -0.01 0.05 0.00 -0.04 2.71 2.71 1r4oA1 ASP 445 HB3 0.00 -0.13 0.01 -0.04 2.70 2.54 1r4oA1 GLU 446 H 0.01 0.15 0.08 -0.55 8.60 8.29 1r4oA1 GLU 446 HA 0.01 0.09 0.72 -0.75 4.29 4.35 1r4oA1 GLU 446 HB2 0.01 -0.09 0.21 -0.04 2.09 2.18 1r4oA1 GLU 446 HB3 0.01 0.15 0.14 -0.04 1.99 2.25 1r4oA1 GLU 446 HG2 0.00 0.11 0.06 -0.04 2.34 2.47 1r4oA1 GLU 446 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1r4oA1 ALA 447 H 0.01 0.27 0.30 -0.55 8.40 8.43 1r4oA1 ALA 447 HA 0.05 -0.03 0.08 -0.75 4.34 3.69 1r4oA1 ALA 447 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.28 1r4oA1 SER 448 H 0.12 0.77 0.53 -0.55 8.46 9.33 1r4oA1 SER 448 HA 0.06 0.26 0.64 -0.75 4.49 4.69 1r4oA1 SER 448 HB2 0.12 0.01 0.21 -0.04 3.95 4.25 1r4oA1 SER 448 HB3 0.08 -0.03 0.12 -0.04 3.93 4.06 1r4oA1 GLY 449 H -0.02 0.08 0.22 -0.55 8.43 8.17 1r4oA1 GLY 449 HA2 -0.10 0.08 0.37 -0.51 4.01 3.86 1r4oA1 GLY 449 HA3 -0.18 0.19 0.39 -0.51 4.01 3.90 1r4oA1 CYS 450 H -0.24 0.21 0.05 -0.55 8.50 7.97 1r4oA1 CYS 450 HA -0.16 0.16 0.19 -0.75 4.58 4.01 1r4oA1 CYS 450 HB2 -0.09 -0.02 -0.13 -0.04 2.97 2.70 1r4oA1 CYS 450 HB3 -0.11 -0.00 0.07 -0.04 2.97 2.89 1r4oA1 HIS 451 H -0.26 0.29 0.17 -0.55 8.41 8.06 1r4oA1 HIS 451 HA -0.12 0.10 0.23 -0.75 4.63 4.09 1r4oA1 HIS 451 HB2 0.09 -0.02 0.04 -0.04 3.26 3.33 1r4oA1 HIS 451 HB3 0.01 0.03 -0.00 -0.04 3.20 3.19 1r4oA1 HIS 451 HD2 0.03 -0.07 -0.19 -0.04 6.97 6.69 1r4oA1 HIS 451 HE1 -0.02 0.05 -0.20 -0.04 7.75 7.53 1r4oA1 TYR 452 H -0.22 0.20 0.18 -0.55 8.29 7.90 1r4oA1 TYR 452 HA 0.07 0.20 0.39 -0.75 4.56 4.47 1r4oA1 TYR 452 HB2 0.05 -0.10 -0.05 -0.04 3.06 2.91 1r4oA1 TYR 452 HB3 0.11 0.56 0.30 -0.04 2.98 3.91 1r4oA1 TYR 452 HD2 0.17 0.11 0.07 -0.04 7.15 7.46 1r4oA1 TYR 452 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 1r4oA1 GLY 453 H 0.02 0.08 -0.68 -0.55 8.43 7.31 1r4oA1 GLY 453 HA2 0.01 -0.03 0.21 -0.51 4.01 3.68 1r4oA1 GLY 453 HA3 0.02 0.31 0.88 -0.51 4.01 4.71 1r4oA1 VAL 454 H 0.03 0.67 -0.06 -0.55 8.24 8.33 1r4oA1 VAL 454 HA -0.02 0.14 0.65 -0.75 4.13 4.15 1r4oA1 VAL 454 HB -0.02 0.08 0.10 -0.04 2.12 2.24 1r4oA1 VAL 454 HG13 -0.04 0.09 -0.51 -0.04 0.97 0.47 1r4oA1 VAL 454 HG23 0.00 0.05 -0.25 -0.04 0.95 0.71 1r4oA1 LEU 455 H -0.02 0.21 0.11 -0.55 8.37 8.13 1r4oA1 LEU 455 HA -0.04 0.00 0.35 -0.75 4.35 3.90 1r4oA1 LEU 455 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 1r4oA1 LEU 455 HB3 -0.01 0.10 0.13 -0.04 1.64 1.82 1r4oA1 LEU 455 HG -0.00 -0.06 -0.35 -0.04 1.64 1.19 1r4oA1 LEU 455 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1r4oA1 LEU 455 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1r4oA1 THR 456 H 0.03 0.36 0.41 -0.55 8.28 8.53 1r4oA1 THR 456 HA 0.06 -0.06 0.80 -0.75 4.39 4.44 1r4oA1 THR 456 HB 0.23 0.11 -0.02 -0.04 4.32 4.59 1r4oA1 THR 456 HG23 0.16 -0.00 -0.02 -0.04 1.22 1.32 1r4oA1 CYS 457 H 0.09 0.05 0.16 -0.55 8.50 8.25 1r4oA1 CYS 457 HA 0.08 0.27 0.74 -0.75 4.58 4.92 1r4oA1 CYS 457 HB2 0.03 0.11 0.09 -0.04 2.97 3.16 1r4oA1 CYS 457 HB3 0.04 0.11 -0.19 -0.04 2.97 2.88 1r4oA1 GLY 458 H 0.03 0.27 0.14 -0.55 8.43 8.33 1r4oA1 GLY 458 HA2 -0.06 0.13 0.39 -0.51 4.01 3.96 1r4oA1 GLY 458 HA3 0.00 0.12 0.37 -0.51 4.01 3.99 1r4oA1 SER 459 H 0.02 0.07 -0.13 -0.55 8.46 7.88 1r4oA1 SER 459 HA 0.05 0.13 0.28 -0.75 4.49 4.20 1r4oA1 SER 459 HB2 0.00 0.02 -0.30 -0.04 3.95 3.63 1r4oA1 SER 459 HB3 0.02 0.10 -0.07 -0.04 3.93 3.94 1r4oA1 CYS 460 H 0.05 0.02 -0.08 -0.55 8.50 7.93 1r4oA1 CYS 460 HA 0.16 0.14 0.64 -0.75 4.58 4.76 1r4oA1 CYS 460 HB2 0.10 -0.00 0.04 -0.04 2.97 3.06 1r4oA1 CYS 460 HB3 0.12 0.11 0.06 -0.04 2.97 3.22 1r4oA1 LYS 461 H 0.10 0.36 -0.34 -0.55 8.42 7.98 1r4oA1 LYS 461 HA 0.33 0.05 0.23 -0.75 4.32 4.18 1r4oA1 LYS 461 HB2 -0.12 -0.01 0.01 -0.04 1.87 1.71 1r4oA1 LYS 461 HB3 -0.05 0.31 0.15 -0.04 1.79 2.15 1r4oA1 LYS 461 HG2 0.21 0.01 -0.34 -0.04 1.46 1.29 1r4oA1 LYS 461 HG3 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1r4oA1 LYS 461 HD2 -0.91 -0.04 -0.07 -0.04 1.69 0.63 1r4oA1 LYS 461 HD3 -0.22 0.09 0.02 -0.04 1.68 1.53 1r4oA1 LYS 461 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.75 1r4oA1 LYS 461 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 1r4oA1 VAL 462 H 0.09 0.35 0.01 -0.55 8.24 8.15 1r4oA1 VAL 462 HA 0.10 0.03 0.46 -0.75 4.13 3.97 1r4oA1 VAL 462 HB 0.09 0.03 -0.37 -0.04 2.12 1.83 1r4oA1 VAL 462 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.94 1r4oA1 VAL 462 HG23 0.06 0.02 0.12 -0.04 0.95 1.11 1r4oA1 PHE 463 H 0.23 0.82 -0.12 -0.55 8.34 8.72 1r4oA1 PHE 463 HA 0.01 0.01 0.48 -0.75 4.62 4.37 1r4oA1 PHE 463 HB2 0.02 -0.02 0.07 -0.04 3.15 3.18 1r4oA1 PHE 463 HB3 0.07 -0.02 0.16 -0.04 3.06 3.23 1r4oA1 PHE 463 HD2 0.06 0.03 -0.08 -0.04 7.28 7.25 1r4oA1 PHE 463 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.22 1r4oA1 PHE 463 HZ -0.12 -0.00 0.05 -0.04 7.32 7.21 1r4oA1 PHE 464 H 0.36 0.74 -0.23 -0.55 8.34 8.65 1r4oA1 PHE 464 HA -0.06 -0.04 0.21 -0.75 4.62 3.97 1r4oA1 PHE 464 HB2 0.16 -0.04 0.04 -0.04 3.15 3.28 1r4oA1 PHE 464 HB3 -0.03 0.09 0.13 -0.04 3.06 3.21 1r4oA1 PHE 464 HD2 -0.12 -0.02 -0.11 -0.04 7.28 6.99 1r4oA1 PHE 464 HE2 0.04 -0.03 -0.26 -0.04 7.38 7.09 1r4oA1 PHE 464 HZ 0.05 0.03 -0.19 -0.04 7.32 7.17 1r4oA1 LYS 465 H -0.10 0.43 -0.11 -0.55 8.42 8.08 1r4oA1 LYS 465 HA -0.45 -0.03 0.06 -0.75 4.32 3.14 1r4oA1 LYS 465 HB2 -0.19 0.00 0.09 -0.04 1.87 1.72 1r4oA1 LYS 465 HB3 -0.05 0.09 0.07 -0.04 1.79 1.85 1r4oA1 LYS 465 HG2 -0.07 0.01 -0.21 -0.04 1.46 1.15 1r4oA1 LYS 465 HG3 -0.13 -0.03 -0.02 -0.04 1.46 1.23 1r4oA1 LYS 465 HD2 0.13 0.00 -0.01 -0.04 1.69 1.77 1r4oA1 LYS 465 HD3 0.12 -0.01 -0.02 -0.04 1.68 1.72 1r4oA1 LYS 465 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1r4oA1 LYS 465 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1r4oA1 ARG 466 H -0.16 0.45 -0.34 -0.55 8.46 7.86 1r4oA1 ARG 466 HA -0.12 -0.07 0.52 -0.75 4.34 3.92 1r4oA1 ARG 466 HB2 -0.07 0.40 0.22 -0.04 1.90 2.40 1r4oA1 ARG 466 HB3 -0.14 -0.01 0.16 -0.04 1.80 1.77 1r4oA1 ARG 466 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 1r4oA1 ARG 466 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 1r4oA1 ARG 466 HD2 0.02 0.10 -0.10 -0.04 3.22 3.19 1r4oA1 ARG 466 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.13 1r4oA1 ALA 467 H -0.53 0.69 -0.07 -0.55 8.40 7.94 1r4oA1 ALA 467 HA -0.53 -0.09 -0.02 -0.75 4.34 2.95 1r4oA1 ALA 467 HB3 -1.19 -0.04 0.06 -0.04 1.41 0.20 1r4oA1 VAL 468 H -0.60 0.23 0.00 -0.55 8.24 7.33 1r4oA1 VAL 468 HA -0.20 -0.02 0.29 -0.75 4.13 3.45 1r4oA1 VAL 468 HB -0.18 -0.03 -0.19 -0.04 2.12 1.68 1r4oA1 VAL 468 HG13 -0.36 -0.03 -0.04 -0.04 0.97 0.50 1r4oA1 VAL 468 HG23 -0.46 0.03 -0.05 -0.04 0.95 0.43 1r4oA1 GLU 469 H -0.24 0.39 -0.20 -0.55 8.60 8.01 1r4oA1 GLU 469 HA -0.11 0.06 0.81 -0.75 4.29 4.29 1r4oA1 GLU 469 HB2 -0.12 -0.01 0.10 -0.04 2.09 2.02 1r4oA1 GLU 469 HB3 -0.09 -0.10 0.03 -0.04 1.99 1.80 1r4oA1 GLU 469 HG2 -0.15 -0.11 0.01 -0.04 2.34 2.05 1r4oA1 GLU 469 HG3 -0.14 0.32 0.08 -0.04 2.34 2.55 1r4oA1 GLY 470 H -0.15 0.42 0.04 -0.55 8.43 8.19 1r4oA1 GLY 470 HA2 -0.19 -0.06 0.42 -0.51 4.01 3.68 1r4oA1 GLY 470 HA3 -0.27 -0.01 0.32 -0.51 4.01 3.53 1r4oA1 GLN 471 H -0.28 0.06 0.19 -0.55 8.47 7.89 1r4oA1 GLN 471 HA -0.19 0.20 0.85 -0.75 4.36 4.46 1r4oA1 GLN 471 HB2 -0.15 -0.06 0.18 -0.04 2.15 2.07 1r4oA1 GLN 471 HB3 -0.14 -0.00 0.09 -0.04 2.02 1.93 1r4oA1 GLN 471 HG2 -0.08 -0.05 0.06 -0.04 2.40 2.28 1r4oA1 GLN 471 HG3 -0.10 0.06 0.10 -0.04 2.39 2.41 1r4oA1 GLN 471 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.80 1r4oA1 GLN 471 HE22 -0.12 0.10 -0.44 -0.04 7.69 7.19 1r4oA1 HIS 472 H -0.19 0.21 0.06 -0.55 8.41 7.95 1r4oA1 HIS 472 HA -0.22 0.17 0.50 -0.75 4.63 4.33 1r4oA1 HIS 472 HB2 -0.80 0.04 -0.14 -0.04 3.26 2.32 1r4oA1 HIS 472 HB3 -0.88 -0.28 -0.03 -0.04 3.20 1.97 1r4oA1 HIS 472 HD2 -0.15 -0.03 -0.00 -0.04 6.97 6.74 1r4oA1 HIS 472 HE1 -0.26 0.17 -0.26 -0.04 7.75 7.37 1r4oA1 ASN 473 H -0.13 0.22 -0.09 -0.55 8.53 7.99 1r4oA1 ASN 473 HA 0.00 0.17 0.78 -0.75 4.76 4.96 1r4oA1 ASN 473 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 1r4oA1 ASN 473 HB3 0.08 -0.02 0.09 -0.04 2.79 2.89 1r4oA1 ASN 473 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1r4oA1 ASN 473 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 1r4oA1 TYR 474 H 0.14 0.30 0.04 -0.55 8.29 8.22 1r4oA1 TYR 474 HA 0.03 0.14 0.71 -0.75 4.56 4.68 1r4oA1 TYR 474 HB2 0.05 0.09 0.11 -0.04 3.06 3.26 1r4oA1 TYR 474 HB3 0.06 -0.12 -0.03 -0.04 2.98 2.86 1r4oA1 TYR 474 HD2 -0.01 0.13 -0.04 -0.04 7.15 7.18 1r4oA1 TYR 474 HE2 -0.33 0.05 -0.07 -0.04 6.85 6.46 1r4oA1 LEU 475 H 0.11 0.26 0.03 -0.55 8.37 8.23 1r4oA1 LEU 475 HA 0.08 0.17 0.88 -0.75 4.35 4.73 1r4oA1 LEU 475 HB2 0.08 -0.05 -0.10 -0.04 1.64 1.53 1r4oA1 LEU 475 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 1r4oA1 LEU 475 HG 0.04 0.01 -0.04 -0.04 1.64 1.62 1r4oA1 LEU 475 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1r4oA1 LEU 475 HD23 0.06 0.04 -0.13 -0.04 0.89 0.82 1r4oA1 CYS 476 H 0.05 0.16 0.05 -0.55 8.50 8.22 1r4oA1 CYS 476 HA 0.02 -0.01 0.55 -0.75 4.58 4.39 1r4oA1 CYS 476 HB2 0.03 0.07 0.05 -0.04 2.97 3.08 1r4oA1 CYS 476 HB3 0.02 0.16 -0.05 -0.04 2.97 3.06 1r4oA1 ALA 477 H 0.01 0.04 0.17 -0.55 8.40 8.07 1r4oA1 ALA 477 HA 0.01 0.30 0.88 -0.75 4.34 4.78 1r4oA1 ALA 477 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1r4oA1 GLY 478 H 0.01 -0.20 -0.13 -0.55 8.43 7.56 1r4oA1 GLY 478 HA2 0.00 0.32 0.83 -0.51 4.01 4.65 1r4oA1 GLY 478 HA3 0.00 -0.09 0.36 -0.51 4.01 3.78 1r4oA1 ARG 479 H 0.00 -0.03 0.08 -0.55 8.46 7.96 1r4oA1 ARG 479 HA 0.01 0.35 0.91 -0.75 4.34 4.86 1r4oA1 ARG 479 HB2 0.00 0.02 -0.07 -0.04 1.90 1.81 1r4oA1 ARG 479 HB3 0.00 0.09 0.09 -0.04 1.80 1.94 1r4oA1 ARG 479 HG2 0.00 0.07 -0.31 -0.04 1.67 1.39 1r4oA1 ARG 479 HG3 0.00 -0.09 -0.09 -0.04 1.67 1.45 1r4oA1 ARG 479 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 1r4oA1 ARG 479 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 1r4oA1 ASN 480 H 0.01 -0.13 0.03 -0.55 8.53 7.89 1r4oA1 ASN 480 HA 0.01 -0.07 0.27 -0.75 4.76 4.22 1r4oA1 ASN 480 HB2 0.01 0.28 -0.14 -0.04 2.88 2.99 1r4oA1 ASN 480 HB3 0.01 0.06 0.26 -0.04 2.79 3.08 1r4oA1 ASN 480 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1r4oA1 ASN 480 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1r4oA1 ASP 481 H 0.00 -0.21 0.02 -0.55 8.40 7.67 1r4oA1 ASP 481 HA -0.00 0.22 0.34 -0.75 4.63 4.42 1r4oA1 ASP 481 HB2 -0.00 0.06 0.11 -0.04 2.71 2.84 1r4oA1 ASP 481 HB3 -0.00 0.18 -0.18 -0.04 2.70 2.66 1r4oA1 CYS 482 H -0.01 -0.04 0.04 -0.55 8.50 7.95 1r4oA1 CYS 482 HA -0.01 0.06 -0.03 -0.75 4.58 3.84 1r4oA1 CYS 482 HB2 -0.02 0.08 0.01 -0.04 2.97 3.00 1r4oA1 CYS 482 HB3 -0.02 0.06 0.10 -0.04 2.97 3.08 1r4oA1 ILE 483 H -0.02 0.07 0.11 -0.55 8.25 7.86 1r4oA1 ILE 483 HA -0.02 0.18 0.60 -0.75 4.18 4.19 1r4oA1 ILE 483 HB -0.02 -0.10 0.20 -0.04 1.89 1.94 1r4oA1 ILE 483 HG12 -0.01 0.10 0.04 -0.04 1.49 1.58 1r4oA1 ILE 483 HG13 -0.01 -0.07 0.07 -0.04 1.21 1.16 1r4oA1 ILE 483 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1r4oA1 ILE 483 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 1r4oA1 ILE 484 H -0.03 0.30 -0.04 -0.55 8.25 7.93 1r4oA1 ILE 484 HA -0.06 0.06 0.59 -0.75 4.18 4.02 1r4oA1 ILE 484 HB -0.04 0.13 0.14 -0.04 1.89 2.08 1r4oA1 ILE 484 HG12 -0.04 0.10 -0.26 -0.04 1.49 1.25 1r4oA1 ILE 484 HG13 -0.06 0.04 -0.29 -0.04 1.21 0.86 1r4oA1 ILE 484 HG23 -0.09 -0.03 -0.09 -0.04 0.93 0.68 1r4oA1 ILE 484 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 1r4oA1 ASP 485 H -0.05 0.03 0.01 -0.55 8.40 7.85 1r4oA1 ASP 485 HA -0.03 0.28 0.43 -0.75 4.63 4.55 1r4oA1 ASP 485 HB2 -0.02 0.00 0.18 -0.04 2.71 2.83 1r4oA1 ASP 485 HB3 -0.02 0.20 -0.10 -0.04 2.70 2.74 1r4oA1 LYS 486 H -0.02 0.31 0.13 -0.55 8.42 8.28 1r4oA1 LYS 486 HA -0.03 0.01 0.10 -0.75 4.32 3.64 1r4oA1 LYS 486 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1r4oA1 LYS 486 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1r4oA1 LYS 486 HG2 -0.02 0.02 0.23 -0.04 1.46 1.65 1r4oA1 LYS 486 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.42 1r4oA1 LYS 486 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1r4oA1 LYS 486 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.59 1r4oA1 LYS 486 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 1r4oA1 LYS 486 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 1r4oA1 ILE 487 H -0.03 -0.08 -0.51 -0.55 8.25 7.08 1r4oA1 ILE 487 HA -0.02 0.25 0.87 -0.75 4.18 4.52 1r4oA1 ILE 487 HB -0.02 0.05 0.09 -0.04 1.89 1.97 1r4oA1 ILE 487 HG12 -0.02 -0.14 0.03 -0.04 1.49 1.32 1r4oA1 ILE 487 HG13 -0.02 0.04 -0.12 -0.04 1.21 1.07 1r4oA1 ILE 487 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1r4oA1 ILE 487 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1r4oA1 ARG 488 H -0.03 0.01 0.01 -0.55 8.46 7.90 1r4oA1 ARG 488 HA -0.03 0.16 0.36 -0.75 4.34 4.07 1r4oA1 ARG 488 HB2 -0.03 0.04 0.13 -0.04 1.90 2.00 1r4oA1 ARG 488 HB3 -0.03 0.05 0.22 -0.04 1.80 2.00 1r4oA1 ARG 488 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.58 1r4oA1 ARG 488 HG3 -0.02 -0.08 -0.01 -0.04 1.67 1.51 1r4oA1 ARG 488 HD2 -0.02 0.03 0.06 -0.04 3.22 3.25 1r4oA1 ARG 488 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 1r4oA1 ARG 489 H -0.06 0.27 -0.79 -0.55 8.46 7.33 1r4oA1 ARG 489 HA -0.11 0.07 0.09 -0.75 4.34 3.63 1r4oA1 ARG 489 HB2 -0.16 -0.03 -0.10 -0.04 1.90 1.57 1r4oA1 ARG 489 HB3 -0.09 0.26 -0.03 -0.04 1.80 1.91 1r4oA1 ARG 489 HG2 -0.07 0.03 -0.26 -0.04 1.67 1.33 1r4oA1 ARG 489 HG3 -0.12 0.01 -0.54 -0.04 1.67 0.98 1r4oA1 ARG 489 HD2 -0.11 -0.10 -0.19 -0.04 3.22 2.78 1r4oA1 ARG 489 HD3 -0.06 0.05 -0.21 -0.04 3.22 2.96 1r4oA1 LYS 490 H -0.07 0.18 -0.15 -0.55 8.42 7.83 1r4oA1 LYS 490 HA -0.09 0.13 0.71 -0.75 4.32 4.32 1r4oA1 LYS 490 HB2 -0.04 0.06 0.04 -0.04 1.87 1.89 1r4oA1 LYS 490 HB3 -0.03 0.04 -0.16 -0.04 1.79 1.60 1r4oA1 LYS 490 HG2 -0.01 0.02 0.05 -0.04 1.46 1.47 1r4oA1 LYS 490 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1r4oA1 LYS 490 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1r4oA1 LYS 490 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1r4oA1 LYS 490 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1r4oA1 LYS 490 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 1r4oA1 ASN 491 H -0.06 0.18 -0.41 -0.55 8.53 7.69 1r4oA1 ASN 491 HA -0.03 0.11 0.47 -0.75 4.76 4.56 1r4oA1 ASN 491 HB2 -0.04 0.22 0.12 -0.04 2.88 3.14 1r4oA1 ASN 491 HB3 -0.03 -0.04 -0.13 -0.04 2.79 2.55 1r4oA1 ASN 491 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1r4oA1 ASN 491 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1r4oA1 CYS 492 H -0.08 0.26 -0.11 -0.55 8.50 8.02 1r4oA1 CYS 492 HA -0.06 0.26 0.61 -0.75 4.58 4.63 1r4oA1 CYS 492 HB2 -0.03 0.07 -0.04 -0.04 2.97 2.93 1r4oA1 CYS 492 HB3 -0.05 0.01 0.14 -0.04 2.97 3.03 1r4oA1 PRO 493 HA -0.25 0.12 0.37 -0.51 4.44 4.17 1r4oA1 PRO 493 HB2 -1.05 0.05 0.07 -0.04 2.28 1.31 1r4oA1 PRO 493 HB3 -0.25 0.13 0.06 -0.04 2.02 1.92 1r4oA1 PRO 493 HG2 -0.58 -0.13 0.13 -0.04 2.03 1.40 1r4oA1 PRO 493 HG3 -0.31 0.17 0.07 -0.04 2.03 1.91 1r4oA1 PRO 493 HD2 -0.10 0.20 -0.01 -0.04 3.68 3.73 1r4oA1 PRO 493 HD3 -0.13 0.34 -0.25 -0.04 3.65 3.57 1r4oA1 ALA 494 H -0.16 0.17 -0.26 -0.55 8.40 7.60 1r4oA1 ALA 494 HA 0.12 0.11 -0.03 -0.75 4.34 3.79 1r4oA1 ALA 494 HB3 0.09 0.01 -0.22 -0.04 1.41 1.24 1r4oA1 CYS 495 H -0.02 0.14 -0.57 -0.55 8.50 7.51 1r4oA1 CYS 495 HA 0.03 0.15 0.50 -0.75 4.58 4.51 1r4oA1 CYS 495 HB2 -0.02 0.05 -0.01 -0.04 2.97 2.94 1r4oA1 CYS 495 HB3 -0.02 0.13 -0.11 -0.04 2.97 2.93 1r4oA1 ARG 496 H -0.04 0.26 -0.25 -0.55 8.46 7.88 1r4oA1 ARG 496 HA -0.07 0.06 0.48 -0.75 4.34 4.06 1r4oA1 ARG 496 HB2 -0.29 0.09 0.15 -0.04 1.90 1.80 1r4oA1 ARG 496 HB3 -0.51 0.02 0.27 -0.04 1.80 1.55 1r4oA1 ARG 496 HG2 -0.33 -0.05 0.04 -0.04 1.67 1.30 1r4oA1 ARG 496 HG3 -0.29 -0.03 0.02 -0.04 1.67 1.32 1r4oA1 ARG 496 HD2 -0.91 0.17 0.02 -0.04 3.22 2.47 1r4oA1 ARG 496 HD3 -2.57 -0.01 -0.01 -0.04 3.22 0.59 1r4oA1 TYR 497 H 0.43 0.60 0.04 -0.55 8.29 8.81 1r4oA1 TYR 497 HA 0.46 -0.02 0.09 -0.75 4.56 4.33 1r4oA1 TYR 497 HB2 0.30 0.00 0.02 -0.04 3.06 3.34 1r4oA1 TYR 497 HB3 0.19 0.04 0.04 -0.04 2.98 3.21 1r4oA1 TYR 497 HD2 0.20 -0.03 -0.06 -0.04 7.15 7.22 1r4oA1 TYR 497 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1r4oA1 ARG 498 H 0.12 0.33 -0.09 -0.55 8.46 8.27 1r4oA1 ARG 498 HA -0.10 -0.04 0.47 -0.75 4.34 3.91 1r4oA1 ARG 498 HB2 0.04 0.21 0.20 -0.04 1.90 2.30 1r4oA1 ARG 498 HB3 0.02 0.11 -0.11 -0.04 1.80 1.77 1r4oA1 ARG 498 HG2 -0.03 -0.03 0.09 -0.04 1.67 1.66 1r4oA1 ARG 498 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1r4oA1 ARG 498 HD2 -0.00 0.05 -0.19 -0.04 3.22 3.04 1r4oA1 ARG 498 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1r4oA1 LYS 499 H 0.06 0.79 -0.41 -0.55 8.42 8.30 1r4oA1 LYS 499 HA -0.00 0.04 0.69 -0.75 4.32 4.29 1r4oA1 LYS 499 HB2 -0.00 0.00 0.12 -0.04 1.87 1.95 1r4oA1 LYS 499 HB3 0.00 0.02 0.30 -0.04 1.79 2.07 1r4oA1 LYS 499 HG2 -0.01 -0.08 0.10 -0.04 1.46 1.43 1r4oA1 LYS 499 HG3 -0.01 -0.01 0.14 -0.04 1.46 1.55 1r4oA1 LYS 499 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1r4oA1 LYS 499 HD3 -0.02 -0.00 0.10 -0.04 1.68 1.71 1r4oA1 LYS 499 HE2 -0.01 0.10 0.07 -0.04 2.99 3.10 1r4oA1 LYS 499 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1r4oA1 CYS 500 H 0.09 0.47 0.03 -0.55 8.50 8.54 1r4oA1 CYS 500 HA -0.02 -0.09 0.20 -0.75 4.58 3.91 1r4oA1 CYS 500 HB2 0.31 0.38 0.14 -0.04 2.97 3.76 1r4oA1 CYS 500 HB3 -0.02 -0.03 -0.14 -0.04 2.97 2.74 1r4oA1 LEU 501 H -0.03 0.36 -0.08 -0.55 8.37 8.08 1r4oA1 LEU 501 HA -0.07 0.13 0.52 -0.75 4.35 4.19 1r4oA1 LEU 501 HB2 -0.10 0.03 0.14 -0.04 1.64 1.67 1r4oA1 LEU 501 HB3 -0.06 0.00 0.08 -0.04 1.64 1.62 1r4oA1 LEU 501 HG -0.25 0.03 -0.07 -0.04 1.64 1.31 1r4oA1 LEU 501 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.51 1r4oA1 LEU 501 HD23 0.14 0.01 -0.06 -0.04 0.89 0.95 1r4oA1 GLN 502 H -0.03 0.48 -0.25 -0.55 8.47 8.12 1r4oA1 GLN 502 HA -0.03 -0.07 0.03 -0.75 4.36 3.54 1r4oA1 GLN 502 HB2 -0.02 -0.09 0.09 -0.04 2.15 2.09 1r4oA1 GLN 502 HB3 -0.02 0.05 0.18 -0.04 2.02 2.19 1r4oA1 GLN 502 HG2 -0.02 0.19 0.18 -0.04 2.40 2.72 1r4oA1 GLN 502 HG3 -0.02 -0.04 -0.17 -0.04 2.39 2.13 1r4oA1 GLN 502 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.86 1r4oA1 GLN 502 HE22 -0.01 0.10 -0.01 -0.04 7.69 7.73 1r4oA1 ALA 503 H -0.04 0.53 -0.23 -0.55 8.40 8.12 1r4oA1 ALA 503 HA -0.02 0.04 0.67 -0.75 4.34 4.27 1r4oA1 ALA 503 HB3 -0.03 -0.04 0.06 -0.04 1.41 1.36 1r4oA1 GLY 504 H -0.05 0.68 -0.25 -0.55 8.43 8.26 1r4oA1 GLY 504 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.73 1r4oA1 GLY 504 HA3 -0.04 0.17 0.91 -0.51 4.01 4.54 1r4oA1 MET 505 H -0.16 0.15 -0.21 -0.55 8.47 7.70 1r4oA1 MET 505 HA -0.13 0.19 0.26 -0.75 4.52 4.09 1r4oA1 MET 505 HB2 -0.97 -0.03 -0.15 -0.04 2.15 0.96 1r4oA1 MET 505 HB3 -0.89 -0.07 -0.09 -0.04 2.03 0.94 1r4oA1 MET 505 HG2 -0.12 0.03 -0.14 -0.04 2.63 2.36 1r4oA1 MET 505 HG3 -0.19 0.13 -0.05 -0.04 2.56 2.40 1r4oA1 MET 505 HE3 0.10 0.02 -0.23 -0.04 2.10 1.95 1r4oA1 ASN 506 H 0.02 0.71 0.35 -0.55 8.53 9.06 1r4oA1 ASN 506 HA 0.14 -0.03 0.58 -0.75 4.76 4.69 1r4oA1 ASN 506 HB2 0.03 0.26 -0.09 -0.04 2.88 3.04 1r4oA1 ASN 506 HB3 0.09 -0.04 -0.12 -0.04 2.79 2.68 1r4oA1 ASN 506 HD21 0.04 -0.07 -0.02 -0.04 7.03 6.94 1r4oA1 ASN 506 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1r4oA1 LEU 507 H 0.21 0.11 0.05 -0.55 8.37 8.20 1r4oA1 LEU 507 HA 0.30 0.09 0.67 -0.75 4.35 4.66 1r4oA1 LEU 507 HB2 0.11 0.01 0.10 -0.04 1.64 1.83 1r4oA1 LEU 507 HB3 0.09 -0.02 0.12 -0.04 1.64 1.79 1r4oA1 LEU 507 HG 0.08 0.00 0.01 -0.04 1.64 1.69 1r4oA1 LEU 507 HD13 -0.31 0.00 -0.05 -0.04 0.93 0.53 1r4oA1 LEU 507 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 1r4oA1 GLU 508 H 0.11 0.09 0.00 -0.55 8.60 8.25 1r4oA1 GLU 508 HA 0.10 0.09 0.48 -0.75 4.29 4.20 1r4oA1 GLU 508 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 1r4oA1 GLU 508 HB3 0.05 0.02 0.16 -0.04 1.99 2.18 1r4oA1 GLU 508 HG2 0.06 0.03 -0.00 -0.04 2.34 2.38 1r4oA1 GLU 508 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1r4oA1 ALA 509 H 0.13 0.78 0.13 -0.55 8.40 8.91 1r4oA1 ALA 509 HA 0.05 0.04 0.64 -0.75 4.34 4.31 1r4oA1 ALA 509 HB3 0.09 0.02 -0.19 -0.04 1.41 1.28 1r4oA1 ARG 510 H 0.02 0.11 0.06 -0.55 8.46 8.10 1r4oA1 ARG 510 HA 0.01 0.11 0.29 -0.75 4.34 3.99 1r4oA1 ARG 510 HB2 0.01 0.03 0.12 -0.04 1.90 2.01 1r4oA1 ARG 510 HB3 0.00 0.05 0.17 -0.04 1.80 1.98 1r4oA1 ARG 510 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1r4oA1 ARG 510 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1r4oA1 ARG 510 HD2 0.02 0.00 -0.12 -0.04 3.22 3.09 1r4oA1 ARG 510 HD3 0.03 -0.11 -0.36 -0.04 3.22 2.75 1r4oA1 LYS 511 H -0.01 0.10 0.11 -0.55 8.42 8.07 1r4oA1 LYS 511 HA -0.03 0.28 1.00 -0.75 4.32 4.82 1r4oA1 LYS 511 HB2 -0.01 0.00 -0.14 -0.04 1.87 1.68 1r4oA1 LYS 511 HB3 -0.02 -0.18 0.11 -0.04 1.79 1.66 1r4oA1 LYS 511 HG2 -0.03 0.09 -0.16 -0.04 1.46 1.32 1r4oA1 LYS 511 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1r4oA1 LYS 511 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1r4oA1 LYS 511 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1r4oA1 LYS 511 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1r4oA1 LYS 511 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1r4oA1 THR 512 H -0.02 0.05 0.04 -0.55 8.28 7.80 1r4oA1 THR 512 HA -0.01 -0.04 0.40 -0.75 4.39 3.97 1r4oA1 THR 512 HB -0.01 0.48 0.74 -0.04 4.32 5.49 1r4oA1 THR 512 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.08 1r4oA1 LYS 513 H -0.02 0.13 0.03 -0.55 8.42 8.01 1r4oA1 LYS 513 HA -0.03 0.23 0.60 -0.75 4.32 4.37 1r4oA1 LYS 513 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 1r4oA1 LYS 513 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.76 1r4oA1 LYS 513 HG2 -0.02 0.00 0.05 -0.04 1.46 1.46 1r4oA1 LYS 513 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.46 1r4oA1 LYS 513 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 1r4oA1 LYS 513 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1r4oA1 LYS 513 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1r4oA1 LYS 513 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97