============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 18 0.840 15.552 38.182 12.275 -99.200 -91.000 PHE 33 1.000 15.400 34.252 7.677 -99.200 -91.000 HIS 68 0.900 18.207 28.882 22.985 -99.200 -91.000 PHE 69 1.000 22.996 27.706 16.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i27A1 GLY 445 HA2 0.01 -0.10 0.14 -0.51 4.01 3.54 1i27A1 GLY 445 HA3 0.01 -0.07 0.02 -0.51 4.01 3.46 1i27A1 PRO 446 HA 0.00 0.00 0.41 -0.51 4.44 4.34 1i27A1 PRO 446 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1i27A1 PRO 446 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1i27A1 PRO 446 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1i27A1 PRO 446 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1i27A1 PRO 446 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 1i27A1 PRO 446 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 1i27A1 LEU 447 H 0.00 0.12 0.21 -0.55 8.37 8.16 1i27A1 LEU 447 HA 0.00 -0.00 0.34 -0.75 4.35 3.94 1i27A1 LEU 447 HB2 0.00 0.14 -0.00 -0.04 1.64 1.74 1i27A1 LEU 447 HB3 0.00 -0.00 0.21 -0.04 1.64 1.81 1i27A1 LEU 447 HG 0.00 -0.02 -0.18 -0.04 1.64 1.41 1i27A1 LEU 447 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1i27A1 LEU 447 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1i27A1 GLY 448 H -0.00 0.40 -0.35 -0.55 8.43 7.93 1i27A1 GLY 448 HA2 -0.00 0.01 0.25 -0.51 4.01 3.77 1i27A1 GLY 448 HA3 0.00 0.03 0.61 -0.51 4.01 4.15 1i27A1 SER 449 H 0.00 0.42 -0.45 -0.55 8.46 7.89 1i27A1 SER 449 HA 0.01 0.01 0.46 -0.75 4.49 4.22 1i27A1 SER 449 HB2 0.00 -0.10 0.03 -0.04 3.95 3.85 1i27A1 SER 449 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 1i27A1 GLY 450 H 0.01 0.26 0.19 -0.55 8.43 8.34 1i27A1 GLY 450 HA2 0.01 -0.01 0.25 -0.51 4.01 3.74 1i27A1 GLY 450 HA3 -0.01 0.20 0.54 -0.51 4.01 4.23 1i27A1 ASP 451 H -0.02 0.25 0.21 -0.55 8.40 8.29 1i27A1 ASP 451 HA 0.06 -0.03 0.49 -0.75 4.63 4.40 1i27A1 ASP 451 HB2 0.05 0.08 0.12 -0.04 2.71 2.93 1i27A1 ASP 451 HB3 0.27 0.06 0.11 -0.04 2.70 3.10 1i27A1 VAL 452 H 0.07 0.03 0.24 -0.55 8.24 8.03 1i27A1 VAL 452 HA 0.07 0.21 0.64 -0.75 4.13 4.30 1i27A1 VAL 452 HB 0.04 0.09 0.16 -0.04 2.12 2.37 1i27A1 VAL 452 HG13 0.03 0.05 -0.03 -0.04 0.97 0.97 1i27A1 VAL 452 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.90 1i27A1 GLN 453 H 0.12 0.07 0.11 -0.55 8.47 8.22 1i27A1 GLN 453 HA 0.04 0.23 0.74 -0.75 4.36 4.62 1i27A1 GLN 453 HB2 0.05 -0.08 -0.02 -0.04 2.15 2.07 1i27A1 GLN 453 HB3 0.02 0.01 -0.07 -0.04 2.02 1.93 1i27A1 GLN 453 HG2 0.02 0.13 -0.02 -0.04 2.40 2.49 1i27A1 GLN 453 HG3 0.03 -0.04 -0.29 -0.04 2.39 2.06 1i27A1 GLN 453 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1i27A1 GLN 453 HE22 0.01 0.05 -0.01 -0.04 7.69 7.69 1i27A1 VAL 454 H -0.04 0.23 0.03 -0.55 8.24 7.90 1i27A1 VAL 454 HA -0.42 0.16 0.81 -0.75 4.13 3.93 1i27A1 VAL 454 HB -0.21 -0.01 0.13 -0.04 2.12 1.99 1i27A1 VAL 454 HG13 -0.87 0.02 -0.11 -0.04 0.97 -0.02 1i27A1 VAL 454 HG23 -0.14 0.02 -0.14 -0.04 0.95 0.65 1i27A1 THR 455 H -0.05 0.24 0.12 -0.55 8.28 8.04 1i27A1 THR 455 HA -0.06 0.29 0.95 -0.75 4.39 4.81 1i27A1 THR 455 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 1i27A1 THR 455 HG23 0.00 0.04 -0.32 -0.04 1.22 0.90 1i27A1 GLU 456 H -0.03 0.24 0.15 -0.55 8.60 8.42 1i27A1 GLU 456 HA -0.02 0.12 0.49 -0.75 4.29 4.13 1i27A1 GLU 456 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 1i27A1 GLU 456 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1i27A1 GLU 456 HG2 -0.00 -0.03 -0.18 -0.04 2.34 2.08 1i27A1 GLU 456 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 1i27A1 ASP 457 H 0.01 0.10 -0.12 -0.55 8.40 7.84 1i27A1 ASP 457 HA 0.00 0.13 0.37 -0.75 4.63 4.38 1i27A1 ASP 457 HB2 0.01 -0.06 0.03 -0.04 2.71 2.66 1i27A1 ASP 457 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.70 1i27A1 ALA 458 H 0.07 0.02 -0.32 -0.55 8.40 7.62 1i27A1 ALA 458 HA -0.01 0.10 0.44 -0.75 4.34 4.12 1i27A1 ALA 458 HB3 0.29 0.01 0.11 -0.04 1.41 1.78 1i27A1 VAL 459 H 0.15 0.48 -0.05 -0.55 8.24 8.28 1i27A1 VAL 459 HA 0.39 0.04 0.44 -0.75 4.13 4.25 1i27A1 VAL 459 HB 0.05 0.05 0.12 -0.04 2.12 2.30 1i27A1 VAL 459 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 1i27A1 VAL 459 HG23 0.10 0.01 -0.01 -0.04 0.95 1.00 1i27A1 ARG 460 H 0.05 0.64 -0.17 -0.55 8.46 8.43 1i27A1 ARG 460 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 1i27A1 ARG 460 HB2 0.01 -0.00 0.06 -0.04 1.90 1.93 1i27A1 ARG 460 HB3 0.01 0.08 0.14 -0.04 1.80 1.99 1i27A1 ARG 460 HG2 0.00 0.02 -0.28 -0.04 1.67 1.37 1i27A1 ARG 460 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.63 1i27A1 ARG 460 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1i27A1 ARG 460 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1i27A1 ARG 461 H -0.04 0.46 -0.19 -0.55 8.46 8.14 1i27A1 ARG 461 HA -0.06 0.01 0.41 -0.75 4.34 3.94 1i27A1 ARG 461 HB2 -0.30 0.13 0.18 -0.04 1.90 1.87 1i27A1 ARG 461 HB3 -0.25 -0.03 0.01 -0.04 1.80 1.48 1i27A1 ARG 461 HG2 -0.08 -0.03 0.04 -0.04 1.67 1.55 1i27A1 ARG 461 HG3 -0.07 0.18 0.09 -0.04 1.67 1.82 1i27A1 ARG 461 HD2 -0.14 0.00 -0.00 -0.04 3.22 3.04 1i27A1 ARG 461 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 1i27A1 TYR 462 H -0.04 0.40 -0.18 -0.55 8.29 7.92 1i27A1 TYR 462 HA 0.01 0.04 0.50 -0.75 4.56 4.36 1i27A1 TYR 462 HB2 0.06 0.07 0.16 -0.04 3.06 3.31 1i27A1 TYR 462 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.93 1i27A1 TYR 462 HD2 0.02 -0.01 -0.02 -0.04 7.15 7.09 1i27A1 TYR 462 HE2 -0.23 -0.03 -0.02 -0.04 6.85 6.52 1i27A1 LEU 463 H 0.14 0.60 -0.02 -0.55 8.37 8.55 1i27A1 LEU 463 HA 0.13 0.27 0.45 -0.75 4.35 4.44 1i27A1 LEU 463 HB2 0.08 0.06 0.00 -0.04 1.64 1.75 1i27A1 LEU 463 HB3 0.11 -0.22 -0.05 -0.04 1.64 1.44 1i27A1 LEU 463 HG 0.14 0.12 0.01 -0.04 1.64 1.86 1i27A1 LEU 463 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.74 1i27A1 LEU 463 HD23 0.17 0.05 -0.05 -0.04 0.89 1.02 1i27A1 THR 464 H 0.05 0.51 -0.32 -0.55 8.28 7.97 1i27A1 THR 464 HA 0.04 -0.00 0.43 -0.75 4.39 4.10 1i27A1 THR 464 HB 0.01 0.00 0.04 -0.04 4.32 4.33 1i27A1 THR 464 HG23 0.01 0.00 0.01 -0.04 1.22 1.21 1i27A1 ARG 465 H 0.06 0.34 -0.32 -0.55 8.46 7.99 1i27A1 ARG 465 HA 0.03 0.04 0.64 -0.75 4.34 4.29 1i27A1 ARG 465 HB2 0.09 0.21 0.20 -0.04 1.90 2.37 1i27A1 ARG 465 HB3 0.05 -0.09 -0.03 -0.04 1.80 1.69 1i27A1 ARG 465 HG2 0.02 -0.08 0.04 -0.04 1.67 1.60 1i27A1 ARG 465 HG3 0.01 0.17 0.08 -0.04 1.67 1.89 1i27A1 ARG 465 HD2 0.10 0.01 0.04 -0.04 3.22 3.33 1i27A1 ARG 465 HD3 0.05 -0.07 0.01 -0.04 3.22 3.17 1i27A1 LYS 466 H 0.08 0.45 0.05 -0.55 8.42 8.44 1i27A1 LYS 466 HA 0.04 0.08 0.42 -0.75 4.32 4.11 1i27A1 LYS 466 HB2 0.04 -0.01 0.12 -0.04 1.87 1.97 1i27A1 LYS 466 HB3 0.04 0.09 -0.12 -0.04 1.79 1.76 1i27A1 LYS 466 HG2 0.08 0.00 -0.12 -0.04 1.46 1.38 1i27A1 LYS 466 HG3 0.07 0.00 -0.25 -0.04 1.46 1.24 1i27A1 LYS 466 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 1i27A1 LYS 466 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 1i27A1 LYS 466 HE2 0.06 0.00 -0.08 -0.04 2.99 2.93 1i27A1 LYS 466 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.91 1i27A1 PRO 467 HA 0.12 0.35 0.72 -0.51 4.44 5.12 1i27A1 PRO 467 HB2 0.03 -0.06 -0.05 -0.04 2.28 2.16 1i27A1 PRO 467 HB3 0.08 0.02 -0.12 -0.04 2.02 1.96 1i27A1 PRO 467 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 1i27A1 PRO 467 HG3 0.03 0.08 0.01 -0.04 2.03 2.10 1i27A1 PRO 467 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1i27A1 PRO 467 HD3 0.03 0.14 0.15 -0.04 3.65 3.94 1i27A1 MET 468 H 0.18 0.56 0.41 -0.55 8.47 9.08 1i27A1 MET 468 HA 0.13 0.10 0.88 -0.75 4.52 4.88 1i27A1 MET 468 HB2 0.13 0.00 0.01 -0.04 2.15 2.26 1i27A1 MET 468 HB3 0.06 -0.06 -0.06 -0.04 2.03 1.93 1i27A1 MET 468 HG2 0.06 0.00 -0.13 -0.04 2.63 2.52 1i27A1 MET 468 HG3 0.10 0.00 -0.71 -0.04 2.56 1.92 1i27A1 MET 468 HE3 -0.15 -0.03 -0.23 -0.04 2.10 1.64 1i27A1 THR 469 H -0.14 0.11 0.17 -0.55 8.28 7.88 1i27A1 THR 469 HA -0.14 0.28 0.89 -0.75 4.39 4.66 1i27A1 THR 469 HB -0.16 -0.02 0.21 -0.04 4.32 4.32 1i27A1 THR 469 HG23 -0.69 0.10 -0.01 -0.04 1.22 0.57 1i27A1 THR 470 H 0.09 0.25 0.18 -0.55 8.28 8.25 1i27A1 THR 470 HA 0.11 0.13 0.50 -0.75 4.39 4.38 1i27A1 THR 470 HB 0.06 0.00 0.04 -0.04 4.32 4.39 1i27A1 THR 470 HG23 0.26 0.00 0.05 -0.04 1.22 1.49 1i27A1 LYS 471 H -0.00 0.12 -0.08 -0.55 8.42 7.90 1i27A1 LYS 471 HA 0.01 0.08 0.40 -0.75 4.32 4.05 1i27A1 LYS 471 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1i27A1 LYS 471 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 1i27A1 LYS 471 HG2 -0.02 0.04 -0.22 -0.04 1.46 1.22 1i27A1 LYS 471 HG3 -0.01 0.00 0.01 -0.04 1.46 1.43 1i27A1 LYS 471 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1i27A1 LYS 471 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1i27A1 LYS 471 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1i27A1 LYS 471 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1i27A1 ASP 472 H -0.03 -0.01 -0.33 -0.55 8.40 7.48 1i27A1 ASP 472 HA -0.04 0.08 0.39 -0.75 4.63 4.31 1i27A1 ASP 472 HB2 -0.01 0.10 0.12 -0.04 2.71 2.88 1i27A1 ASP 472 HB3 -0.03 0.10 -0.01 -0.04 2.70 2.73 1i27A1 LEU 473 H 0.02 0.48 -0.19 -0.55 8.37 8.13 1i27A1 LEU 473 HA -0.09 0.08 0.47 -0.75 4.35 4.05 1i27A1 LEU 473 HB2 0.08 0.06 0.13 -0.04 1.64 1.86 1i27A1 LEU 473 HB3 0.18 -0.06 -0.05 -0.04 1.64 1.67 1i27A1 LEU 473 HG 0.08 0.03 -0.07 -0.04 1.64 1.64 1i27A1 LEU 473 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.85 1i27A1 LEU 473 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 1i27A1 LEU 474 H 0.04 0.56 -0.12 -0.55 8.37 8.31 1i27A1 LEU 474 HA 0.17 0.00 0.39 -0.75 4.35 4.17 1i27A1 LEU 474 HB2 0.03 0.09 0.14 -0.04 1.64 1.85 1i27A1 LEU 474 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 1i27A1 LEU 474 HG 0.05 0.10 0.03 -0.04 1.64 1.78 1i27A1 LEU 474 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 1i27A1 LEU 474 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1i27A1 LYS 475 H -0.03 0.38 -0.38 -0.55 8.42 7.84 1i27A1 LYS 475 HA -0.03 -0.02 0.33 -0.75 4.32 3.85 1i27A1 LYS 475 HB2 -0.09 0.22 0.09 -0.04 1.87 2.05 1i27A1 LYS 475 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.68 1i27A1 LYS 475 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.34 1i27A1 LYS 475 HG3 -0.03 0.16 0.06 -0.04 1.46 1.61 1i27A1 LYS 475 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 1i27A1 LYS 475 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1i27A1 LYS 475 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1i27A1 LYS 475 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1i27A1 LYS 476 H -0.21 0.43 -0.47 -0.55 8.42 7.62 1i27A1 LYS 476 HA -0.31 0.11 0.53 -0.75 4.32 3.91 1i27A1 LYS 476 HB2 -1.00 0.10 0.06 -0.04 1.87 0.98 1i27A1 LYS 476 HB3 -0.90 -0.10 0.11 -0.04 1.79 0.86 1i27A1 LYS 476 HG2 -0.51 0.15 0.09 -0.04 1.46 1.14 1i27A1 LYS 476 HG3 -1.64 -0.07 0.03 -0.04 1.46 -0.26 1i27A1 LYS 476 HD2 -0.45 -0.02 0.03 -0.04 1.69 1.21 1i27A1 LYS 476 HD3 -0.30 0.01 -0.14 -0.04 1.68 1.21 1i27A1 LYS 476 HE2 -0.28 0.02 -0.04 -0.04 2.99 2.65 1i27A1 LYS 476 HE3 -0.50 -0.02 -0.02 -0.04 2.99 2.41 1i27A1 PHE 477 H 0.00 0.47 -0.40 -0.55 8.34 7.86 1i27A1 PHE 477 HA 0.01 0.16 0.79 -0.75 4.62 4.84 1i27A1 PHE 477 HB2 -0.01 0.01 0.13 -0.04 3.15 3.24 1i27A1 PHE 477 HB3 0.01 -0.08 -0.05 -0.04 3.06 2.89 1i27A1 PHE 477 HD2 0.01 0.11 -0.16 -0.04 7.28 7.19 1i27A1 PHE 477 HE2 0.06 0.00 0.00 -0.04 7.38 7.41 1i27A1 PHE 477 HZ 0.19 -0.09 -0.17 -0.04 7.32 7.22 1i27A1 GLN 478 H 0.04 0.30 0.00 -0.55 8.47 8.26 1i27A1 GLN 478 HA 0.04 0.13 0.55 -0.75 4.36 4.33 1i27A1 GLN 478 HB2 0.01 0.06 0.06 -0.04 2.15 2.25 1i27A1 GLN 478 HB3 0.01 -0.15 -0.01 -0.04 2.02 1.84 1i27A1 GLN 478 HG2 -0.03 0.10 -0.24 -0.04 2.40 2.20 1i27A1 GLN 478 HG3 -0.02 0.08 -0.02 -0.04 2.39 2.39 1i27A1 GLN 478 HE21 -0.01 -0.14 0.02 -0.04 6.97 6.80 1i27A1 GLN 478 HE22 -0.04 0.67 0.14 -0.04 7.69 8.43 1i27A1 THR 479 H 0.03 0.19 0.17 -0.55 8.28 8.13 1i27A1 THR 479 HA 0.03 0.04 0.40 -0.75 4.39 4.11 1i27A1 THR 479 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1i27A1 THR 479 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 1i27A1 LYS 480 H 0.02 0.08 -0.24 -0.55 8.42 7.72 1i27A1 LYS 480 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1i27A1 LYS 480 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1i27A1 LYS 480 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1i27A1 LYS 480 HG2 0.01 0.10 -0.36 -0.04 1.46 1.17 1i27A1 LYS 480 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 1i27A1 LYS 480 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1i27A1 LYS 480 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.56 1i27A1 LYS 480 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1i27A1 LYS 480 HE3 0.00 0.00 -0.09 -0.04 2.99 2.86 1i27A1 LYS 481 H 0.03 0.28 -0.39 -0.55 8.42 7.79 1i27A1 LYS 481 HA 0.02 0.18 0.88 -0.75 4.32 4.65 1i27A1 LYS 481 HB2 0.04 0.08 0.06 -0.04 1.87 2.01 1i27A1 LYS 481 HB3 0.03 0.01 -0.14 -0.04 1.79 1.65 1i27A1 LYS 481 HG2 0.01 -0.20 -0.14 -0.04 1.46 1.10 1i27A1 LYS 481 HG3 0.01 0.03 -0.17 -0.04 1.46 1.29 1i27A1 LYS 481 HD2 0.01 -0.03 -0.20 -0.04 1.69 1.43 1i27A1 LYS 481 HD3 0.01 0.17 -0.11 -0.04 1.68 1.70 1i27A1 LYS 481 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.81 1i27A1 LYS 481 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1i27A1 THR 482 H 0.05 0.35 0.11 -0.55 8.28 8.24 1i27A1 THR 482 HA 0.05 0.33 0.64 -0.75 4.39 4.65 1i27A1 THR 482 HB 0.05 -0.04 -0.09 -0.04 4.32 4.19 1i27A1 THR 482 HG23 0.14 -0.01 -0.32 -0.04 1.22 0.99 1i27A1 GLY 483 H 0.03 0.55 0.04 -0.55 8.43 8.50 1i27A1 GLY 483 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1i27A1 GLY 483 HA3 0.01 0.10 0.56 -0.51 4.01 4.18 1i27A1 LEU 484 H 0.02 0.05 -0.36 -0.55 8.37 7.54 1i27A1 LEU 484 HA 0.00 0.11 0.69 -0.75 4.35 4.40 1i27A1 LEU 484 HB2 0.01 -0.00 -0.08 -0.04 1.64 1.53 1i27A1 LEU 484 HB3 -0.00 -0.08 -0.08 -0.04 1.64 1.44 1i27A1 LEU 484 HG 0.01 0.17 -0.18 -0.04 1.64 1.59 1i27A1 LEU 484 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1i27A1 LEU 484 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1i27A1 SER 485 H 0.00 0.11 0.15 -0.55 8.46 8.18 1i27A1 SER 485 HA 0.01 0.17 0.50 -0.75 4.49 4.41 1i27A1 SER 485 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 1i27A1 SER 485 HB3 0.00 0.16 0.15 -0.04 3.93 4.20 1i27A1 SER 486 H 0.01 0.19 0.18 -0.55 8.46 8.30 1i27A1 SER 486 HA 0.01 0.17 0.47 -0.75 4.49 4.39 1i27A1 SER 486 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1i27A1 SER 486 HB3 0.01 0.07 0.15 -0.04 3.93 4.13 1i27A1 GLU 487 H 0.00 0.09 -0.10 -0.55 8.60 8.04 1i27A1 GLU 487 HA -0.00 0.12 0.46 -0.75 4.29 4.11 1i27A1 GLU 487 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1i27A1 GLU 487 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 1i27A1 GLU 487 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 1i27A1 GLU 487 HG3 -0.01 0.01 -0.23 -0.04 2.34 2.08 1i27A1 GLN 488 H -0.01 0.03 -0.22 -0.55 8.47 7.73 1i27A1 GLN 488 HA -0.02 0.07 0.37 -0.75 4.36 4.04 1i27A1 GLN 488 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1i27A1 GLN 488 HB3 -0.02 0.06 -0.00 -0.04 2.02 2.02 1i27A1 GLN 488 HG2 -0.01 0.07 0.04 -0.04 2.40 2.46 1i27A1 GLN 488 HG3 -0.01 -0.09 0.06 -0.04 2.39 2.31 1i27A1 GLN 488 HE21 -0.00 0.08 0.04 -0.04 6.97 7.05 1i27A1 GLN 488 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1i27A1 THR 489 H -0.01 0.48 -0.37 -0.55 8.28 7.84 1i27A1 THR 489 HA -0.06 0.02 0.39 -0.75 4.39 3.98 1i27A1 THR 489 HB 0.01 0.05 0.13 -0.04 4.32 4.47 1i27A1 THR 489 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 1i27A1 VAL 490 H -0.01 0.63 0.01 -0.55 8.24 8.31 1i27A1 VAL 490 HA -0.02 0.02 0.42 -0.75 4.13 3.80 1i27A1 VAL 490 HB -0.01 0.00 0.05 -0.04 2.12 2.12 1i27A1 VAL 490 HG13 0.00 0.04 0.06 -0.04 0.97 1.03 1i27A1 VAL 490 HG23 -0.01 0.05 0.11 -0.04 0.95 1.06 1i27A1 ASN 491 H -0.03 0.49 -0.29 -0.55 8.53 8.16 1i27A1 ASN 491 HA -0.03 0.02 0.41 -0.75 4.76 4.41 1i27A1 ASN 491 HB2 -0.02 0.08 0.15 -0.04 2.88 3.05 1i27A1 ASN 491 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.72 1i27A1 ASN 491 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 1i27A1 ASN 491 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.58 1i27A1 VAL 492 H -0.06 0.53 -0.08 -0.55 8.24 8.08 1i27A1 VAL 492 HA -0.06 0.04 0.53 -0.75 4.13 3.88 1i27A1 VAL 492 HB -0.06 0.02 0.12 -0.04 2.12 2.17 1i27A1 VAL 492 HG13 -0.12 0.04 0.05 -0.04 0.97 0.89 1i27A1 VAL 492 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.85 1i27A1 LEU 493 H -0.10 0.64 -0.13 -0.55 8.37 8.24 1i27A1 LEU 493 HA -0.15 -0.03 0.45 -0.75 4.35 3.87 1i27A1 LEU 493 HB2 -0.07 0.14 0.18 -0.04 1.64 1.84 1i27A1 LEU 493 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1i27A1 LEU 493 HG -0.26 0.05 -0.01 -0.04 1.64 1.38 1i27A1 LEU 493 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1i27A1 LEU 493 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 1i27A1 ALA 494 H -0.06 0.60 -0.23 -0.55 8.40 8.16 1i27A1 ALA 494 HA -0.06 -0.01 0.41 -0.75 4.34 3.92 1i27A1 ALA 494 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1i27A1 GLN 495 H -0.06 0.42 -0.18 -0.55 8.47 8.11 1i27A1 GLN 495 HA -0.04 0.03 0.44 -0.75 4.36 4.03 1i27A1 GLN 495 HB2 -0.04 0.00 0.16 -0.04 2.15 2.23 1i27A1 GLN 495 HB3 -0.05 0.09 0.14 -0.04 2.02 2.16 1i27A1 GLN 495 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 1i27A1 GLN 495 HG3 -0.04 -0.03 -0.11 -0.04 2.39 2.18 1i27A1 GLN 495 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1i27A1 GLN 495 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1i27A1 ILE 496 H -0.08 0.62 -0.12 -0.55 8.25 8.13 1i27A1 ILE 496 HA -0.06 -0.02 0.41 -0.75 4.18 3.76 1i27A1 ILE 496 HB -0.11 0.14 0.14 -0.04 1.89 2.02 1i27A1 ILE 496 HG12 -0.07 -0.17 -0.05 -0.04 1.49 1.16 1i27A1 ILE 496 HG13 -0.08 0.12 0.01 -0.04 1.21 1.21 1i27A1 ILE 496 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.62 1i27A1 ILE 496 HD13 -0.15 0.03 -0.42 -0.04 0.88 0.30 1i27A1 LEU 497 H -0.12 0.65 -0.13 -0.55 8.37 8.22 1i27A1 LEU 497 HA -0.20 0.01 0.38 -0.75 4.35 3.79 1i27A1 LEU 497 HB2 -0.22 0.08 0.12 -0.04 1.64 1.59 1i27A1 LEU 497 HB3 -0.50 -0.01 -0.02 -0.04 1.64 1.06 1i27A1 LEU 497 HG -0.21 0.05 0.02 -0.04 1.64 1.46 1i27A1 LEU 497 HD13 -0.33 -0.02 -0.09 -0.04 0.93 0.45 1i27A1 LEU 497 HD23 -0.54 -0.01 -0.06 -0.04 0.89 0.25 1i27A1 LYS 498 H -0.08 0.56 -0.13 -0.55 8.42 8.22 1i27A1 LYS 498 HA -0.03 0.01 0.43 -0.75 4.32 3.97 1i27A1 LYS 498 HB2 -0.03 0.01 0.14 -0.04 1.87 1.94 1i27A1 LYS 498 HB3 -0.04 0.08 0.18 -0.04 1.79 1.97 1i27A1 LYS 498 HG2 -0.02 0.02 -0.15 -0.04 1.46 1.28 1i27A1 LYS 498 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1i27A1 LYS 498 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 1i27A1 LYS 498 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1i27A1 LYS 498 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1i27A1 LYS 498 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1i27A1 ARG 499 H -0.05 0.42 -0.25 -0.55 8.46 8.03 1i27A1 ARG 499 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1i27A1 ARG 499 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.91 1i27A1 ARG 499 HB3 -0.04 0.05 0.17 -0.04 1.80 1.94 1i27A1 ARG 499 HG2 -0.02 0.04 -0.24 -0.04 1.67 1.41 1i27A1 ARG 499 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.61 1i27A1 ARG 499 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1i27A1 ARG 499 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1i27A1 LEU 500 H -0.05 0.57 0.02 -0.55 8.37 8.36 1i27A1 LEU 500 HA -0.02 -0.04 0.36 -0.75 4.35 3.90 1i27A1 LEU 500 HB2 -0.04 0.00 0.11 -0.04 1.64 1.67 1i27A1 LEU 500 HB3 -0.07 0.05 0.04 -0.04 1.64 1.62 1i27A1 LEU 500 HG -0.01 0.02 -0.20 -0.04 1.64 1.40 1i27A1 LEU 500 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1i27A1 LEU 500 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1i27A1 ASN 501 H -0.04 0.45 -0.36 -0.55 8.53 8.03 1i27A1 ASN 501 HA 0.01 0.01 0.28 -0.75 4.76 4.31 1i27A1 ASN 501 HB2 0.00 0.13 -0.14 -0.04 2.88 2.83 1i27A1 ASN 501 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 1i27A1 ASN 501 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 1i27A1 ASN 501 HD22 0.02 -0.00 0.02 -0.04 7.74 7.73 1i27A1 PRO 502 HA 0.06 0.09 0.32 -0.51 4.44 4.40 1i27A1 PRO 502 HB2 0.20 -0.03 -0.14 -0.04 2.28 2.26 1i27A1 PRO 502 HB3 0.06 -0.01 -0.13 -0.04 2.02 1.90 1i27A1 PRO 502 HG2 -0.11 -0.03 -0.05 -0.04 2.03 1.80 1i27A1 PRO 502 HG3 -0.11 -0.03 -0.08 -0.04 2.03 1.77 1i27A1 PRO 502 HD2 -0.10 0.09 0.09 -0.04 3.68 3.71 1i27A1 PRO 502 HD3 -0.09 0.05 -0.05 -0.04 3.65 3.51 1i27A1 GLU 503 H 0.08 0.23 0.23 -0.55 8.60 8.59 1i27A1 GLU 503 HA 0.07 0.01 0.48 -0.75 4.29 4.10 1i27A1 GLU 503 HB2 0.05 -0.02 0.15 -0.04 2.09 2.23 1i27A1 GLU 503 HB3 0.06 0.07 0.11 -0.04 1.99 2.19 1i27A1 GLU 503 HG2 0.03 0.18 -0.22 -0.04 2.34 2.29 1i27A1 GLU 503 HG3 0.03 -0.06 0.08 -0.04 2.34 2.35 1i27A1 ARG 504 H 0.06 0.09 0.22 -0.55 8.46 8.27 1i27A1 ARG 504 HA -0.03 0.27 0.86 -0.75 4.34 4.69 1i27A1 ARG 504 HB2 0.01 -0.05 0.15 -0.04 1.90 1.96 1i27A1 ARG 504 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.66 1i27A1 ARG 504 HG2 0.02 0.01 -0.02 -0.04 1.67 1.63 1i27A1 ARG 504 HG3 0.09 0.10 0.05 -0.04 1.67 1.87 1i27A1 ARG 504 HD2 0.02 -0.02 0.03 -0.04 3.22 3.20 1i27A1 ARG 504 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.11 1i27A1 LYS 505 H -0.03 0.78 0.31 -0.55 8.42 8.93 1i27A1 LYS 505 HA -0.02 0.14 0.80 -0.75 4.32 4.50 1i27A1 LYS 505 HB2 -0.01 -0.06 -0.06 -0.04 1.87 1.70 1i27A1 LYS 505 HB3 -0.04 0.01 -0.11 -0.04 1.79 1.62 1i27A1 LYS 505 HG2 0.03 0.00 -0.57 -0.04 1.46 0.88 1i27A1 LYS 505 HG3 0.01 0.02 -0.15 -0.04 1.46 1.29 1i27A1 LYS 505 HD2 -0.00 0.09 0.08 -0.04 1.69 1.81 1i27A1 LYS 505 HD3 0.01 0.02 -0.11 -0.04 1.68 1.57 1i27A1 LYS 505 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1i27A1 LYS 505 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 1i27A1 MET 506 H -0.03 0.19 0.07 -0.55 8.47 8.15 1i27A1 MET 506 HA -0.00 0.18 0.50 -0.75 4.52 4.44 1i27A1 MET 506 HB2 -0.02 0.02 0.12 -0.04 2.15 2.22 1i27A1 MET 506 HB3 -0.02 -0.07 -0.09 -0.04 2.03 1.82 1i27A1 MET 506 HG2 -0.02 0.01 -0.09 -0.04 2.63 2.50 1i27A1 MET 506 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 1i27A1 MET 506 HE3 -0.01 -0.01 -0.31 -0.04 2.10 1.73 1i27A1 ILE 507 H -0.03 0.68 0.30 -0.55 8.25 8.65 1i27A1 ILE 507 HA -0.12 0.11 0.74 -0.75 4.18 4.15 1i27A1 ILE 507 HB -1.11 0.04 0.06 -0.04 1.89 0.83 1i27A1 ILE 507 HG12 -0.19 0.03 -0.06 -0.04 1.49 1.23 1i27A1 ILE 507 HG13 -0.25 -0.05 -0.72 -0.04 1.21 0.15 1i27A1 ILE 507 HG23 -0.21 0.00 -0.08 -0.04 0.93 0.60 1i27A1 ILE 507 HD13 -0.36 0.01 -0.10 -0.04 0.88 0.38 1i27A1 ASN 508 H -0.04 0.19 0.10 -0.55 8.53 8.22 1i27A1 ASN 508 HA -0.00 0.04 0.30 -0.75 4.76 4.35 1i27A1 ASN 508 HB2 0.07 0.16 -0.04 -0.04 2.88 3.03 1i27A1 ASN 508 HB3 0.02 0.01 0.18 -0.04 2.79 2.96 1i27A1 ASN 508 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1i27A1 ASN 508 HD22 0.05 0.03 -0.10 -0.04 7.74 7.69 1i27A1 ASP 509 H -0.01 0.04 -0.38 -0.55 8.40 7.51 1i27A1 ASP 509 HA 0.00 -0.02 0.15 -0.75 4.63 4.01 1i27A1 ASP 509 HB2 0.01 0.21 -0.01 -0.04 2.71 2.87 1i27A1 ASP 509 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 1i27A1 LYS 510 H 0.05 0.27 -0.37 -0.55 8.42 7.82 1i27A1 LYS 510 HA 0.01 0.09 0.82 -0.75 4.32 4.48 1i27A1 LYS 510 HB2 0.03 0.09 -0.22 -0.04 1.87 1.73 1i27A1 LYS 510 HB3 0.16 0.13 0.00 -0.04 1.79 2.05 1i27A1 LYS 510 HG2 -0.10 -0.08 -0.06 -0.04 1.46 1.19 1i27A1 LYS 510 HG3 -0.10 0.13 -0.19 -0.04 1.46 1.25 1i27A1 LYS 510 HD2 -0.03 -0.00 0.12 -0.04 1.69 1.73 1i27A1 LYS 510 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1i27A1 LYS 510 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 1i27A1 LYS 510 HE3 -0.10 -0.02 0.05 -0.04 2.99 2.88 1i27A1 MET 511 H -0.05 0.12 0.10 -0.55 8.47 8.09 1i27A1 MET 511 HA -0.04 0.07 0.50 -0.75 4.52 4.30 1i27A1 MET 511 HB2 -0.10 -0.02 0.07 -0.04 2.15 2.07 1i27A1 MET 511 HB3 -0.19 -0.06 0.13 -0.04 2.03 1.87 1i27A1 MET 511 HG2 -0.58 0.00 -0.30 -0.04 2.63 1.71 1i27A1 MET 511 HG3 -0.18 0.00 -0.03 -0.04 2.56 2.30 1i27A1 MET 511 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 1i27A1 HIS 512 H 0.06 0.70 0.42 -0.55 8.41 9.04 1i27A1 HIS 512 HA -0.19 0.04 0.58 -0.75 4.63 4.31 1i27A1 HIS 512 HB2 -0.06 0.12 0.06 -0.04 3.26 3.34 1i27A1 HIS 512 HB3 -0.02 -0.04 -0.14 -0.04 3.20 2.95 1i27A1 HIS 512 HD2 -0.00 0.13 -0.31 -0.04 6.97 6.75 1i27A1 HIS 512 HE1 -0.03 0.13 -0.05 -0.04 7.75 7.76 1i27A1 PHE 513 H 0.11 0.69 0.31 -0.55 8.34 8.90 1i27A1 PHE 513 HA 0.05 0.38 0.91 -0.75 4.62 5.21 1i27A1 PHE 513 HB2 0.04 -0.00 0.12 -0.04 3.15 3.27 1i27A1 PHE 513 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 1i27A1 PHE 513 HD2 0.02 0.14 -0.09 -0.04 7.28 7.30 1i27A1 PHE 513 HE2 0.00 -0.06 -0.06 -0.04 7.38 7.22 1i27A1 PHE 513 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1i27A1 SER 514 H 0.18 0.59 0.16 -0.55 8.46 8.84 1i27A1 SER 514 HA 0.12 0.21 0.92 -0.75 4.49 4.98 1i27A1 SER 514 HB2 0.07 -0.04 -0.28 -0.04 3.95 3.66 1i27A1 SER 514 HB3 0.06 0.03 -0.08 -0.04 3.93 3.90 1i27A1 LEU 515 H 0.08 0.69 0.07 -0.55 8.37 8.65 1i27A1 LEU 515 HA 0.05 0.13 0.77 -0.75 4.35 4.54 1i27A1 LEU 515 HB2 0.05 0.03 -0.35 -0.04 1.64 1.33 1i27A1 LEU 515 HB3 0.03 -0.02 0.11 -0.04 1.64 1.73 1i27A1 LEU 515 HG 0.06 -0.07 -0.28 -0.04 1.64 1.31 1i27A1 LEU 515 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1i27A1 LEU 515 HD23 0.04 0.04 -0.04 -0.04 0.89 0.88 1i27A1 LYS 516 H 0.05 0.12 -0.13 -0.55 8.42 7.91 1i27A1 LYS 516 HA 0.02 0.12 0.87 -0.75 4.32 4.58 1i27A1 LYS 516 HB2 0.03 0.22 -0.13 -0.04 1.87 1.95 1i27A1 LYS 516 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.70 1i27A1 LYS 516 HG2 0.02 -0.07 -0.24 -0.04 1.46 1.13 1i27A1 LYS 516 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1i27A1 LYS 516 HD2 0.02 0.25 -0.08 -0.04 1.69 1.84 1i27A1 LYS 516 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.49 1i27A1 LYS 516 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 1i27A1 LYS 516 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1i27A1 GLU 517 H 0.02 0.17 -0.01 -0.55 8.60 8.24 1i27A1 GLU 517 HA 0.01 0.03 0.16 -0.75 4.29 3.74 1i27A1 GLU 517 HB2 0.01 0.15 -0.35 -0.04 2.09 1.86 1i27A1 GLU 517 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1i27A1 GLU 517 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 1i27A1 GLU 517 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.16