============================================================================= 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. PHE 16 1.000 -11.942 -16.185 -8.978 -99.200 -91.000 PHE 34 1.000 -2.055 -20.392 -12.964 -99.200 -91.000 PHE 65 1.000 -5.623 -15.929 -23.487 -99.200 -91.000 PHE 84 1.000 -6.112 -11.866 -14.459 -99.200 -91.000 HIS 93 0.900 -4.253 -4.756 -21.345 -99.200 -91.000 TYR 130 0.840 -25.202 -19.717 -1.991 -99.200 -91.000 HIS 152 0.900 0.587 -38.378 -14.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n8eA1 ASP 439 HA 0.01 -0.11 0.22 -0.75 4.63 4.00 3n8eA1 ASP 439 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 3n8eA1 ASP 439 HB3 0.02 0.04 -0.01 -0.04 2.70 2.70 3n8eA1 VAL 440 H 0.02 0.13 0.09 -0.55 8.24 7.92 3n8eA1 VAL 440 HA 0.02 0.27 0.87 -0.75 4.13 4.54 3n8eA1 VAL 440 HB 0.02 -0.10 -0.32 -0.04 2.12 1.67 3n8eA1 VAL 440 HG13 0.01 0.01 -0.44 -0.04 0.97 0.51 3n8eA1 VAL 440 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.73 3n8eA1 THR 441 H 0.03 0.50 0.14 -0.55 8.28 8.40 3n8eA1 THR 441 HA 0.04 0.12 0.45 -0.75 4.39 4.24 3n8eA1 THR 441 HB 0.05 0.12 0.02 -0.04 4.32 4.47 3n8eA1 THR 441 HG23 0.05 0.04 -0.06 -0.04 1.22 1.22 3n8eA1 PRO 442 HA 0.02 0.10 0.47 -0.51 4.44 4.52 3n8eA1 PRO 442 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.18 3n8eA1 PRO 442 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 3n8eA1 PRO 442 HG2 0.03 -0.02 0.08 -0.04 2.03 2.07 3n8eA1 PRO 442 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3n8eA1 PRO 442 HD2 0.04 0.09 0.23 -0.04 3.68 3.99 3n8eA1 PRO 442 HD3 0.03 0.28 0.27 -0.04 3.65 4.18 3n8eA1 LEU 443 H 0.03 0.23 -0.07 -0.55 8.37 8.01 3n8eA1 LEU 443 HA 0.02 0.15 0.73 -0.75 4.35 4.50 3n8eA1 LEU 443 HB2 0.02 0.01 -0.07 -0.04 1.64 1.57 3n8eA1 LEU 443 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 3n8eA1 LEU 443 HG 0.01 -0.02 -0.52 -0.04 1.64 1.07 3n8eA1 LEU 443 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3n8eA1 LEU 443 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 3n8eA1 SER 444 H 0.05 0.10 0.09 -0.55 8.46 8.16 3n8eA1 SER 444 HA 0.06 0.21 0.53 -0.75 4.49 4.53 3n8eA1 SER 444 HB2 0.16 0.35 0.21 -0.04 3.95 4.62 3n8eA1 SER 444 HB3 0.16 0.04 0.03 -0.04 3.93 4.12 3n8eA1 LEU 445 H 0.02 0.70 0.39 -0.55 8.37 8.92 3n8eA1 LEU 445 HA 0.22 0.29 1.03 -0.75 4.35 5.14 3n8eA1 LEU 445 HB2 -0.05 -0.06 0.12 -0.04 1.64 1.61 3n8eA1 LEU 445 HB3 0.21 0.01 0.07 -0.04 1.64 1.89 3n8eA1 LEU 445 HG 0.10 0.08 -0.29 -0.04 1.64 1.49 3n8eA1 LEU 445 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 3n8eA1 LEU 445 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 3n8eA1 GLY 446 H 0.22 0.65 0.32 -0.55 8.43 9.08 3n8eA1 GLY 446 HA2 -0.51 0.00 0.46 -0.51 4.01 3.45 3n8eA1 GLY 446 HA3 -0.63 0.18 0.38 -0.51 4.01 3.43 3n8eA1 ILE 447 H -0.22 0.60 0.25 -0.55 8.25 8.32 3n8eA1 ILE 447 HA 0.11 0.29 0.99 -0.75 4.18 4.82 3n8eA1 ILE 447 HB -0.08 -0.01 0.05 -0.04 1.89 1.81 3n8eA1 ILE 447 HG12 -0.14 0.01 -0.06 -0.04 1.49 1.25 3n8eA1 ILE 447 HG13 -0.25 -0.03 -0.25 -0.04 1.21 0.64 3n8eA1 ILE 447 HG23 0.22 -0.02 -0.29 -0.04 0.93 0.80 3n8eA1 ILE 447 HD13 -0.70 0.01 -0.12 -0.04 0.88 0.02 3n8eA1 GLU 448 H 0.02 0.30 0.26 -0.55 8.60 8.63 3n8eA1 GLU 448 HA 0.06 0.19 0.76 -0.75 4.29 4.55 3n8eA1 GLU 448 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 3n8eA1 GLU 448 HB3 0.00 -0.05 0.17 -0.04 1.99 2.06 3n8eA1 GLU 448 HG2 -0.00 0.02 -0.27 -0.04 2.34 2.04 3n8eA1 GLU 448 HG3 0.03 0.06 -0.09 -0.04 2.34 2.30 3n8eA1 THR 449 H 0.01 0.70 0.26 -0.55 8.28 8.71 3n8eA1 THR 449 HA -0.06 0.16 0.78 -0.75 4.39 4.52 3n8eA1 THR 449 HB 0.04 -0.08 0.15 -0.04 4.32 4.39 3n8eA1 THR 449 HG23 -0.08 0.02 -0.19 -0.04 1.22 0.92 3n8eA1 LEU 450 H 0.01 0.16 0.14 -0.55 8.37 8.13 3n8eA1 LEU 450 HA -0.00 -0.04 0.40 -0.75 4.35 3.96 3n8eA1 LEU 450 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 3n8eA1 LEU 450 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 3n8eA1 LEU 450 HG 0.01 0.02 -0.22 -0.04 1.64 1.41 3n8eA1 LEU 450 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.92 3n8eA1 LEU 450 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 3n8eA1 GLY 451 H 0.00 0.13 0.21 -0.55 8.43 8.22 3n8eA1 GLY 451 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 3n8eA1 GLY 451 HA3 0.01 0.15 0.66 -0.51 4.01 4.32 3n8eA1 GLY 452 H 0.01 0.39 0.01 -0.55 8.43 8.30 3n8eA1 GLY 452 HA2 0.02 0.00 0.30 -0.51 4.01 3.81 3n8eA1 GLY 452 HA3 0.01 0.10 0.62 -0.51 4.01 4.23 3n8eA1 VAL 453 H 0.03 0.18 -0.35 -0.55 8.24 7.55 3n8eA1 VAL 453 HA 0.07 0.09 0.46 -0.75 4.13 4.00 3n8eA1 VAL 453 HB 0.04 0.01 0.03 -0.04 2.12 2.15 3n8eA1 VAL 453 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 3n8eA1 VAL 453 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 3n8eA1 PHE 454 H 0.19 0.66 0.24 -0.55 8.34 8.88 3n8eA1 PHE 454 HA -0.00 0.15 0.69 -0.75 4.62 4.70 3n8eA1 PHE 454 HB2 -0.00 -0.14 -0.32 -0.04 3.15 2.65 3n8eA1 PHE 454 HB3 -0.00 0.13 -0.22 -0.04 3.06 2.93 3n8eA1 PHE 454 HD2 -0.00 0.01 -0.32 -0.04 7.28 6.92 3n8eA1 PHE 454 HE2 -0.00 0.02 -0.39 -0.04 7.38 6.97 3n8eA1 PHE 454 HZ -0.02 0.02 -0.62 -0.04 7.32 6.66 3n8eA1 THR 455 H -0.16 0.63 0.19 -0.55 8.28 8.39 3n8eA1 THR 455 HA -0.15 0.09 0.71 -0.75 4.39 4.28 3n8eA1 THR 455 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 3n8eA1 THR 455 HG23 0.14 0.02 -0.14 -0.04 1.22 1.20 3n8eA1 LYS 456 H -0.29 0.18 0.09 -0.55 8.42 7.85 3n8eA1 LYS 456 HA -0.62 0.05 0.32 -0.75 4.32 3.32 3n8eA1 LYS 456 HB2 -0.17 0.05 -0.01 -0.04 1.87 1.70 3n8eA1 LYS 456 HB3 -0.12 -0.00 0.00 -0.04 1.79 1.62 3n8eA1 LYS 456 HG2 -0.06 -0.04 -0.31 -0.04 1.46 1.00 3n8eA1 LYS 456 HG3 -0.06 0.05 -0.16 -0.04 1.46 1.25 3n8eA1 LYS 456 HD2 0.14 -0.03 -0.06 -0.04 1.69 1.70 3n8eA1 LYS 456 HD3 0.09 0.05 -0.09 -0.04 1.68 1.69 3n8eA1 LYS 456 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 3n8eA1 LYS 456 HE3 -0.00 -0.00 -0.09 -0.04 2.99 2.86 3n8eA1 LEU 457 H -0.37 0.65 0.51 -0.55 8.37 8.61 3n8eA1 LEU 457 HA -0.15 0.20 0.90 -0.75 4.35 4.55 3n8eA1 LEU 457 HB2 -0.79 -0.04 0.01 -0.04 1.64 0.78 3n8eA1 LEU 457 HB3 -0.38 -0.00 -0.08 -0.04 1.64 1.13 3n8eA1 LEU 457 HG -0.02 0.08 -0.08 -0.04 1.64 1.57 3n8eA1 LEU 457 HD13 0.00 -0.01 -0.27 -0.04 0.93 0.62 3n8eA1 LEU 457 HD23 0.20 -0.01 -0.17 -0.04 0.89 0.86 3n8eA1 ILE 458 H -0.26 0.50 0.24 -0.55 8.25 8.18 3n8eA1 ILE 458 HA -0.07 0.16 0.81 -0.75 4.18 4.33 3n8eA1 ILE 458 HB -0.08 -0.09 0.10 -0.04 1.89 1.78 3n8eA1 ILE 458 HG12 -0.01 0.08 -0.15 -0.04 1.49 1.37 3n8eA1 ILE 458 HG13 -0.19 -0.09 -0.51 -0.04 1.21 0.38 3n8eA1 ILE 458 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 3n8eA1 ILE 458 HD13 0.15 0.01 -0.19 -0.04 0.88 0.81 3n8eA1 ASN 459 H -0.03 0.17 0.03 -0.55 8.53 8.16 3n8eA1 ASN 459 HA 0.01 -0.01 0.46 -0.75 4.76 4.46 3n8eA1 ASN 459 HB2 -0.00 0.06 -0.03 -0.04 2.88 2.87 3n8eA1 ASN 459 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 3n8eA1 ASN 459 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 3n8eA1 ASN 459 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 3n8eA1 ARG 460 H 0.03 0.02 0.08 -0.55 8.46 8.04 3n8eA1 ARG 460 HA 0.03 0.10 0.03 -0.75 4.34 3.74 3n8eA1 ARG 460 HB2 0.02 0.19 -0.35 -0.04 1.90 1.73 3n8eA1 ARG 460 HB3 0.03 -0.22 -0.07 -0.04 1.80 1.50 3n8eA1 ARG 460 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.57 3n8eA1 ARG 460 HG3 0.02 0.08 -0.32 -0.04 1.67 1.41 3n8eA1 ARG 460 HD2 0.02 -0.14 0.02 -0.04 3.22 3.09 3n8eA1 ARG 460 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 3n8eA1 ASN 461 H 0.02 0.67 0.13 -0.55 8.53 8.81 3n8eA1 ASN 461 HA 0.02 0.03 0.17 -0.75 4.76 4.23 3n8eA1 ASN 461 HB2 0.01 0.15 0.04 -0.04 2.88 3.05 3n8eA1 ASN 461 HB3 0.01 -0.04 0.13 -0.04 2.79 2.86 3n8eA1 ASN 461 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.90 3n8eA1 ASN 461 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 3n8eA1 THR 462 H 0.02 0.06 -0.04 -0.55 8.28 7.77 3n8eA1 THR 462 HA 0.01 0.07 0.59 -0.75 4.39 4.31 3n8eA1 THR 462 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 3n8eA1 THR 462 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 3n8eA1 THR 463 H 0.01 0.08 0.13 -0.55 8.28 7.96 3n8eA1 THR 463 HA 0.02 0.20 0.58 -0.75 4.39 4.43 3n8eA1 THR 463 HB 0.01 0.16 0.02 -0.04 4.32 4.47 3n8eA1 THR 463 HG23 0.01 -0.01 0.01 -0.04 1.22 1.20 3n8eA1 ILE 464 H 0.02 0.67 0.27 -0.55 8.25 8.65 3n8eA1 ILE 464 HA 0.03 0.06 0.55 -0.75 4.18 4.06 3n8eA1 ILE 464 HB 0.03 0.02 -0.09 -0.04 1.89 1.82 3n8eA1 ILE 464 HG12 0.03 -0.06 -0.37 -0.04 1.49 1.04 3n8eA1 ILE 464 HG13 0.02 0.08 -0.08 -0.04 1.21 1.19 3n8eA1 ILE 464 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.71 3n8eA1 ILE 464 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 3n8eA1 PRO 465 HA 0.03 0.17 0.25 -0.51 4.44 4.38 3n8eA1 PRO 465 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 3n8eA1 PRO 465 HB3 0.01 -0.20 -0.01 -0.04 2.02 1.78 3n8eA1 PRO 465 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 3n8eA1 PRO 465 HG3 0.00 -0.07 0.07 -0.04 2.03 1.99 3n8eA1 PRO 465 HD2 0.01 0.15 0.38 -0.04 3.68 4.18 3n8eA1 PRO 465 HD3 0.01 -0.01 0.15 -0.04 3.65 3.76 3n8eA1 THR 466 H 0.03 0.44 0.34 -0.55 8.28 8.54 3n8eA1 THR 466 HA 0.02 0.09 0.62 -0.75 4.39 4.36 3n8eA1 THR 466 HB 0.03 0.39 -0.20 -0.04 4.32 4.50 3n8eA1 THR 466 HG23 0.06 -0.04 -0.19 -0.04 1.22 1.01 3n8eA1 LYS 467 H 0.03 0.30 0.23 -0.55 8.42 8.43 3n8eA1 LYS 467 HA 0.07 0.40 0.93 -0.75 4.32 4.97 3n8eA1 LYS 467 HB2 0.02 -0.02 -0.10 -0.04 1.87 1.72 3n8eA1 LYS 467 HB3 0.02 -0.02 0.04 -0.04 1.79 1.80 3n8eA1 LYS 467 HG2 0.05 0.00 -0.09 -0.04 1.46 1.39 3n8eA1 LYS 467 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.35 3n8eA1 LYS 467 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 3n8eA1 LYS 467 HD3 0.02 -0.00 -0.14 -0.04 1.68 1.52 3n8eA1 LYS 467 HE2 0.04 -0.02 -0.17 -0.04 2.99 2.80 3n8eA1 LYS 467 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 3n8eA1 LYS 468 H 0.11 0.43 0.25 -0.55 8.42 8.66 3n8eA1 LYS 468 HA 0.03 0.07 0.70 -0.75 4.32 4.36 3n8eA1 LYS 468 HB2 0.03 -0.09 -0.10 -0.04 1.87 1.67 3n8eA1 LYS 468 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 3n8eA1 LYS 468 HG2 -0.02 0.08 0.15 -0.04 1.46 1.63 3n8eA1 LYS 468 HG3 0.01 0.01 0.29 -0.04 1.46 1.73 3n8eA1 LYS 468 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 3n8eA1 LYS 468 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3n8eA1 LYS 468 HE2 -0.01 0.01 0.09 -0.04 2.99 3.03 3n8eA1 LYS 468 HE3 0.00 -0.01 0.07 -0.04 2.99 3.01 3n8eA1 SER 469 H 0.04 0.19 0.20 -0.55 8.46 8.34 3n8eA1 SER 469 HA 0.12 0.34 1.11 -0.75 4.49 5.30 3n8eA1 SER 469 HB2 0.03 -0.02 0.01 -0.04 3.95 3.94 3n8eA1 SER 469 HB3 0.05 -0.00 -0.07 -0.04 3.93 3.87 3n8eA1 GLN 470 H 0.12 0.55 0.31 -0.55 8.47 8.91 3n8eA1 GLN 470 HA -0.10 0.04 0.57 -0.75 4.36 4.12 3n8eA1 GLN 470 HB2 -0.03 0.09 -0.14 -0.04 2.15 2.03 3n8eA1 GLN 470 HB3 0.06 -0.03 -0.02 -0.04 2.02 1.98 3n8eA1 GLN 470 HG2 -0.84 0.15 -0.03 -0.04 2.40 1.64 3n8eA1 GLN 470 HG3 -0.26 -0.03 0.16 -0.04 2.39 2.21 3n8eA1 GLN 470 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.89 3n8eA1 GLN 470 HE22 -0.07 0.04 -0.00 -0.04 7.69 7.62 3n8eA1 VAL 471 H -0.21 0.17 0.17 -0.55 8.24 7.82 3n8eA1 VAL 471 HA 0.04 0.22 0.89 -0.75 4.13 4.52 3n8eA1 VAL 471 HB -0.09 0.00 0.09 -0.04 2.12 2.08 3n8eA1 VAL 471 HG13 0.00 0.01 -0.15 -0.04 0.97 0.80 3n8eA1 VAL 471 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 3n8eA1 PHE 472 H 0.19 0.58 0.35 -0.55 8.34 8.91 3n8eA1 PHE 472 HA -0.01 0.16 0.80 -0.75 4.62 4.81 3n8eA1 PHE 472 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 3n8eA1 PHE 472 HB3 -0.02 -0.04 0.14 -0.04 3.06 3.10 3n8eA1 PHE 472 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 3n8eA1 PHE 472 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.27 3n8eA1 PHE 472 HZ -0.04 0.03 -0.13 -0.04 7.32 7.13 3n8eA1 SER 473 H 0.15 0.20 0.19 -0.55 8.46 8.45 3n8eA1 SER 473 HA 0.05 0.16 0.63 -0.75 4.49 4.58 3n8eA1 SER 473 HB2 0.02 0.06 -0.23 -0.04 3.95 3.76 3n8eA1 SER 473 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 3n8eA1 THR 474 H 0.00 0.18 0.11 -0.55 8.28 8.03 3n8eA1 THR 474 HA -0.01 0.06 0.55 -0.75 4.39 4.24 3n8eA1 THR 474 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 3n8eA1 THR 474 HG23 -0.00 0.06 -0.04 -0.04 1.22 1.19 3n8eA1 ALA 475 H -0.02 0.13 0.24 -0.55 8.40 8.20 3n8eA1 ALA 475 HA -0.03 0.18 0.65 -0.75 4.34 4.38 3n8eA1 ALA 475 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.49 3n8eA1 ALA 476 H -0.02 0.08 -0.02 -0.55 8.40 7.89 3n8eA1 ALA 476 HA -0.03 0.21 0.81 -0.75 4.34 4.58 3n8eA1 ALA 476 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 3n8eA1 ASP 477 H 0.07 0.18 0.20 -0.55 8.40 8.30 3n8eA1 ASP 477 HA 0.04 0.05 0.67 -0.75 4.63 4.64 3n8eA1 ASP 477 HB2 0.07 0.03 0.15 -0.04 2.71 2.92 3n8eA1 ASP 477 HB3 0.06 0.07 0.05 -0.04 2.70 2.85 3n8eA1 GLY 478 H 0.02 0.54 0.22 -0.55 8.43 8.66 3n8eA1 GLY 478 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 3n8eA1 GLY 478 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 3n8eA1 GLN 479 H 0.01 0.21 -0.54 -0.55 8.47 7.60 3n8eA1 GLN 479 HA -0.00 -0.05 0.35 -0.75 4.36 3.91 3n8eA1 GLN 479 HB2 -0.00 0.08 0.05 -0.04 2.15 2.23 3n8eA1 GLN 479 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 3n8eA1 GLN 479 HG2 -0.01 0.20 0.03 -0.04 2.40 2.58 3n8eA1 GLN 479 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.40 3n8eA1 GLN 479 HE21 -0.02 -0.11 0.14 -0.04 6.97 6.93 3n8eA1 GLN 479 HE22 -0.02 0.29 0.07 -0.04 7.69 7.99 3n8eA1 THR 480 H -0.00 0.06 0.26 -0.55 8.28 8.05 3n8eA1 THR 480 HA 0.00 0.50 0.60 -0.75 4.39 4.73 3n8eA1 THR 480 HB 0.00 -0.13 0.10 -0.04 4.32 4.25 3n8eA1 THR 480 HG23 0.00 0.10 0.05 -0.04 1.22 1.33 3n8eA1 GLN 481 H -0.01 0.12 0.03 -0.55 8.47 8.07 3n8eA1 GLN 481 HA -0.02 0.27 0.76 -0.75 4.36 4.62 3n8eA1 GLN 481 HB2 -0.03 0.01 -0.04 -0.04 2.15 2.05 3n8eA1 GLN 481 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 3n8eA1 GLN 481 HG2 -0.01 -0.10 -0.11 -0.04 2.40 2.14 3n8eA1 GLN 481 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.22 3n8eA1 GLN 481 HE21 -0.00 0.02 -0.07 -0.04 6.97 6.88 3n8eA1 GLN 481 HE22 -0.00 -0.02 -0.09 -0.04 7.69 7.53 3n8eA1 VAL 482 H -0.06 0.45 0.22 -0.55 8.24 8.30 3n8eA1 VAL 482 HA -0.07 0.12 0.75 -0.75 4.13 4.18 3n8eA1 VAL 482 HB -0.10 0.07 -0.04 -0.04 2.12 2.01 3n8eA1 VAL 482 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.64 3n8eA1 VAL 482 HG23 -0.10 -0.00 -0.12 -0.04 0.95 0.69 3n8eA1 GLU 483 H -0.10 0.18 0.09 -0.55 8.60 8.23 3n8eA1 GLU 483 HA -0.18 0.16 0.98 -0.75 4.29 4.49 3n8eA1 GLU 483 HB2 -0.07 -0.03 -0.01 -0.04 2.09 1.94 3n8eA1 GLU 483 HB3 -0.08 -0.01 0.08 -0.04 1.99 1.94 3n8eA1 GLU 483 HG2 -0.09 0.05 -0.27 -0.04 2.34 1.99 3n8eA1 GLU 483 HG3 -0.07 -0.00 -0.14 -0.04 2.34 2.08 3n8eA1 ILE 484 H -0.43 0.79 0.33 -0.55 8.25 8.39 3n8eA1 ILE 484 HA -0.22 0.13 0.73 -0.75 4.18 4.07 3n8eA1 ILE 484 HB -0.82 -0.07 0.08 -0.04 1.89 1.04 3n8eA1 ILE 484 HG12 -0.86 0.01 -0.14 -0.04 1.49 0.47 3n8eA1 ILE 484 HG13 -1.19 0.02 -0.19 -0.04 1.21 -0.19 3n8eA1 ILE 484 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.61 3n8eA1 ILE 484 HD13 -0.27 0.01 -0.26 -0.04 0.88 0.31 3n8eA1 LYS 485 H -0.07 0.25 0.11 -0.55 8.42 8.15 3n8eA1 LYS 485 HA 0.00 0.22 0.93 -0.75 4.32 4.72 3n8eA1 LYS 485 HB2 -0.00 -0.08 0.19 -0.04 1.87 1.94 3n8eA1 LYS 485 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 3n8eA1 LYS 485 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.41 3n8eA1 LYS 485 HG3 -0.04 -0.03 -0.22 -0.04 1.46 1.13 3n8eA1 LYS 485 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 3n8eA1 LYS 485 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 3n8eA1 LYS 485 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3n8eA1 LYS 485 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 3n8eA1 VAL 486 H 0.06 0.47 0.13 -0.55 8.24 8.35 3n8eA1 VAL 486 HA 0.21 0.20 0.74 -0.75 4.13 4.53 3n8eA1 VAL 486 HB 0.06 -0.13 0.11 -0.04 2.12 2.12 3n8eA1 VAL 486 HG13 0.17 0.02 -0.11 -0.04 0.97 1.01 3n8eA1 VAL 486 HG23 0.01 0.01 -0.16 -0.04 0.95 0.78 3n8eA1 CYS 487 H 0.29 0.70 0.36 -0.55 8.50 9.30 3n8eA1 CYS 487 HA 0.10 0.24 1.01 -0.75 4.58 5.17 3n8eA1 CYS 487 HB2 0.44 -0.06 -0.25 -0.04 2.97 3.06 3n8eA1 CYS 487 HB3 0.01 0.03 -0.18 -0.04 2.97 2.79 3n8eA1 GLN 488 H -0.01 0.60 0.24 -0.55 8.47 8.76 3n8eA1 GLN 488 HA 0.09 0.34 0.93 -0.75 4.36 4.97 3n8eA1 GLN 488 HB2 0.08 -0.01 -0.18 -0.04 2.15 2.00 3n8eA1 GLN 488 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 3n8eA1 GLN 488 HG2 0.02 -0.06 -0.21 -0.04 2.40 2.11 3n8eA1 GLN 488 HG3 0.07 0.12 -0.13 -0.04 2.39 2.41 3n8eA1 GLN 488 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.91 3n8eA1 GLN 488 HE22 0.05 0.05 -0.07 -0.04 7.69 7.69 3n8eA1 GLY 489 H -0.03 0.77 0.25 -0.55 8.43 8.86 3n8eA1 GLY 489 HA2 -0.08 -0.00 0.35 -0.51 4.01 3.77 3n8eA1 GLY 489 HA3 -0.21 0.07 0.65 -0.51 4.01 4.01 3n8eA1 GLU 490 H -0.10 0.14 0.12 -0.55 8.60 8.21 3n8eA1 GLU 490 HA 0.01 0.23 0.84 -0.75 4.29 4.61 3n8eA1 GLU 490 HB2 -0.01 0.05 -0.02 -0.04 2.09 2.07 3n8eA1 GLU 490 HB3 0.02 0.05 0.12 -0.04 1.99 2.13 3n8eA1 GLU 490 HG2 -0.01 -0.07 -0.16 -0.04 2.34 2.06 3n8eA1 GLU 490 HG3 0.01 0.06 -0.03 -0.04 2.34 2.33 3n8eA1 ARG 491 H -0.20 0.01 -0.11 -0.55 8.46 7.61 3n8eA1 ARG 491 HA -0.03 0.13 0.49 -0.75 4.34 4.18 3n8eA1 ARG 491 HB2 -0.16 0.07 -0.21 -0.04 1.90 1.55 3n8eA1 ARG 491 HB3 -0.08 -0.10 -0.01 -0.04 1.80 1.57 3n8eA1 ARG 491 HG2 -0.08 -0.13 -0.06 -0.04 1.67 1.36 3n8eA1 ARG 491 HG3 -0.11 0.25 -0.06 -0.04 1.67 1.71 3n8eA1 ARG 491 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 3n8eA1 ARG 491 HD3 -0.00 -0.03 -0.30 -0.04 3.22 2.86 3n8eA1 GLU 492 H 0.02 0.12 0.11 -0.55 8.60 8.29 3n8eA1 GLU 492 HA 0.14 0.17 0.39 -0.75 4.29 4.24 3n8eA1 GLU 492 HB2 0.04 -0.03 0.01 -0.04 2.09 2.07 3n8eA1 GLU 492 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 3n8eA1 GLU 492 HG2 0.05 0.00 0.06 -0.04 2.34 2.41 3n8eA1 GLU 492 HG3 0.04 -0.07 -0.13 -0.04 2.34 2.14 3n8eA1 MET 493 H -0.01 0.06 -0.23 -0.55 8.47 7.75 3n8eA1 MET 493 HA 0.06 0.17 0.87 -0.75 4.52 4.87 3n8eA1 MET 493 HB2 -0.02 -0.06 0.04 -0.04 2.15 2.06 3n8eA1 MET 493 HB3 0.00 0.06 -0.05 -0.04 2.03 2.00 3n8eA1 MET 493 HG2 0.01 -0.09 -0.16 -0.04 2.63 2.35 3n8eA1 MET 493 HG3 -0.00 0.04 -0.08 -0.04 2.56 2.47 3n8eA1 MET 493 HE3 0.01 0.02 -0.13 -0.04 2.10 1.97 3n8eA1 ALA 494 H 0.10 0.49 0.03 -0.55 8.40 8.48 3n8eA1 ALA 494 HA 0.02 0.03 0.09 -0.75 4.34 3.73 3n8eA1 ALA 494 HB3 0.10 0.02 -0.10 -0.04 1.41 1.39 3n8eA1 GLY 495 H -0.01 0.13 -0.25 -0.55 8.43 7.76 3n8eA1 GLY 495 HA2 -0.02 0.07 0.31 -0.51 4.01 3.85 3n8eA1 GLY 495 HA3 -0.03 0.00 0.23 -0.51 4.01 3.70 3n8eA1 ASP 496 H -0.07 0.43 -0.34 -0.55 8.40 7.88 3n8eA1 ASP 496 HA -0.10 0.09 0.53 -0.75 4.63 4.40 3n8eA1 ASP 496 HB2 -0.11 0.02 -0.01 -0.04 2.71 2.57 3n8eA1 ASP 496 HB3 -0.14 -0.05 0.10 -0.04 2.70 2.57 3n8eA1 ASN 497 H -0.12 0.54 -0.35 -0.55 8.53 8.05 3n8eA1 ASN 497 HA -0.15 0.04 0.79 -0.75 4.76 4.69 3n8eA1 ASN 497 HB2 -0.30 0.17 -0.11 -0.04 2.88 2.59 3n8eA1 ASN 497 HB3 -0.29 0.11 -0.21 -0.04 2.79 2.36 3n8eA1 ASN 497 HD21 -0.98 0.30 -0.37 -0.04 7.03 5.94 3n8eA1 ASN 497 HD22 -1.50 -0.02 -0.41 -0.04 7.74 5.77 3n8eA1 LYS 498 H -0.08 0.51 0.29 -0.55 8.42 8.58 3n8eA1 LYS 498 HA -0.03 0.07 0.61 -0.75 4.32 4.22 3n8eA1 LYS 498 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 3n8eA1 LYS 498 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 3n8eA1 LYS 498 HG2 -0.01 0.13 -0.07 -0.04 1.46 1.47 3n8eA1 LYS 498 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 3n8eA1 LYS 498 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 3n8eA1 LYS 498 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 3n8eA1 LYS 498 HE2 0.00 0.13 -0.03 -0.04 2.99 3.05 3n8eA1 LYS 498 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3n8eA1 LEU 499 H -0.01 0.16 0.16 -0.55 8.37 8.14 3n8eA1 LEU 499 HA 0.03 0.16 0.73 -0.75 4.35 4.51 3n8eA1 LEU 499 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 3n8eA1 LEU 499 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 3n8eA1 LEU 499 HG 0.02 -0.02 -0.28 -0.04 1.64 1.31 3n8eA1 LEU 499 HD13 0.03 0.06 -0.04 -0.04 0.93 0.94 3n8eA1 LEU 499 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 3n8eA1 LEU 500 H 0.05 0.69 0.33 -0.55 8.37 8.89 3n8eA1 LEU 500 HA 0.02 0.07 0.73 -0.75 4.35 4.42 3n8eA1 LEU 500 HB2 0.06 0.03 -0.07 -0.04 1.64 1.62 3n8eA1 LEU 500 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.53 3n8eA1 LEU 500 HG 0.06 0.06 -0.20 -0.04 1.64 1.52 3n8eA1 LEU 500 HD13 0.09 -0.00 -0.15 -0.04 0.93 0.83 3n8eA1 LEU 500 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3n8eA1 GLY 501 H 0.04 0.38 0.23 -0.55 8.43 8.54 3n8eA1 GLY 501 HA2 0.02 0.12 0.45 -0.51 4.01 4.10 3n8eA1 GLY 501 HA3 0.02 0.03 0.29 -0.51 4.01 3.85 3n8eA1 GLN 502 H 0.05 0.29 0.16 -0.55 8.47 8.42 3n8eA1 GLN 502 HA 0.06 0.30 0.94 -0.75 4.36 4.90 3n8eA1 GLN 502 HB2 0.02 -0.02 -0.26 -0.04 2.15 1.85 3n8eA1 GLN 502 HB3 0.03 -0.01 0.01 -0.04 2.02 2.00 3n8eA1 GLN 502 HG2 -0.01 0.03 -0.15 -0.04 2.40 2.23 3n8eA1 GLN 502 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 3n8eA1 GLN 502 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.82 3n8eA1 GLN 502 HE22 -0.00 -0.01 -0.17 -0.04 7.69 7.46 3n8eA1 PHE 503 H 0.02 0.69 0.34 -0.55 8.34 8.84 3n8eA1 PHE 503 HA -0.02 0.12 0.51 -0.75 4.62 4.47 3n8eA1 PHE 503 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 3n8eA1 PHE 503 HB3 -0.04 0.03 -0.12 -0.04 3.06 2.89 3n8eA1 PHE 503 HD2 -0.04 0.04 -0.21 -0.04 7.28 7.02 3n8eA1 PHE 503 HE2 -0.06 0.02 -0.18 -0.04 7.38 7.12 3n8eA1 PHE 503 HZ -0.04 -0.00 -0.28 -0.04 7.32 6.95 3n8eA1 THR 504 H 0.14 0.27 0.15 -0.55 8.28 8.30 3n8eA1 THR 504 HA -0.22 0.24 0.98 -0.75 4.39 4.63 3n8eA1 THR 504 HB 0.00 -0.01 0.03 -0.04 4.32 4.31 3n8eA1 THR 504 HG23 -0.04 0.00 -0.27 -0.04 1.22 0.88 3n8eA1 LEU 505 H -0.17 0.64 0.27 -0.55 8.37 8.56 3n8eA1 LEU 505 HA 0.09 0.09 0.74 -0.75 4.35 4.52 3n8eA1 LEU 505 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 3n8eA1 LEU 505 HB3 -0.07 -0.06 0.11 -0.04 1.64 1.58 3n8eA1 LEU 505 HG 0.02 0.08 -0.36 -0.04 1.64 1.33 3n8eA1 LEU 505 HD13 0.09 0.06 -0.11 -0.04 0.93 0.93 3n8eA1 LEU 505 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.57 3n8eA1 ILE 506 H 0.05 0.18 0.12 -0.55 8.25 8.05 3n8eA1 ILE 506 HA 0.01 0.06 0.67 -0.75 4.18 4.17 3n8eA1 ILE 506 HB 0.03 0.01 0.09 -0.04 1.89 1.97 3n8eA1 ILE 506 HG12 0.04 0.09 -0.20 -0.04 1.49 1.37 3n8eA1 ILE 506 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 3n8eA1 ILE 506 HG23 0.01 0.00 -0.10 -0.04 0.93 0.81 3n8eA1 ILE 506 HD13 0.01 0.00 -0.12 -0.04 0.88 0.72 3n8eA1 GLY 507 H 0.01 0.16 0.17 -0.55 8.43 8.22 3n8eA1 GLY 507 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 3n8eA1 GLY 507 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 3n8eA1 ILE 508 H 0.00 0.63 0.09 -0.55 8.25 8.43 3n8eA1 ILE 508 HA 0.01 0.03 0.56 -0.75 4.18 4.02 3n8eA1 ILE 508 HB 0.00 -0.02 -0.17 -0.04 1.89 1.67 3n8eA1 ILE 508 HG12 0.01 -0.07 -0.17 -0.04 1.49 1.21 3n8eA1 ILE 508 HG13 0.01 -0.02 -0.32 -0.04 1.21 0.84 3n8eA1 ILE 508 HG23 0.01 0.02 -0.15 -0.04 0.93 0.76 3n8eA1 ILE 508 HD13 -0.01 -0.03 -0.34 -0.04 0.88 0.45 3n8eA1 PRO 509 HA 0.01 0.06 0.40 -0.51 4.44 4.40 3n8eA1 PRO 509 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 3n8eA1 PRO 509 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 3n8eA1 PRO 509 HG2 0.01 -0.03 0.08 -0.04 2.03 2.04 3n8eA1 PRO 509 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 3n8eA1 PRO 509 HD2 0.01 -0.03 0.20 -0.04 3.68 3.81 3n8eA1 PRO 509 HD3 0.01 0.28 0.35 -0.04 3.65 4.24 3n8eA1 PRO 510 HA 0.01 0.04 0.35 -0.51 4.44 4.32 3n8eA1 PRO 510 HB2 0.01 -0.02 0.08 -0.04 2.28 2.31 3n8eA1 PRO 510 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 3n8eA1 PRO 510 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 3n8eA1 PRO 510 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3n8eA1 PRO 510 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 3n8eA1 PRO 510 HD3 0.01 0.10 0.20 -0.04 3.65 3.92 3n8eA1 ALA 511 H 0.01 0.23 0.25 -0.55 8.40 8.34 3n8eA1 ALA 511 HA 0.02 0.11 0.44 -0.75 4.34 4.15 3n8eA1 ALA 511 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 3n8eA1 PRO 512 HA 0.06 -0.08 0.62 -0.51 4.44 4.53 3n8eA1 PRO 512 HB2 0.07 0.17 -0.03 -0.04 2.28 2.44 3n8eA1 PRO 512 HB3 0.12 0.02 0.13 -0.04 2.02 2.25 3n8eA1 PRO 512 HG2 0.04 0.09 0.07 -0.04 2.03 2.18 3n8eA1 PRO 512 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 3n8eA1 PRO 512 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 3n8eA1 PRO 512 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 3n8eA1 ARG 513 H 0.02 0.01 0.04 -0.55 8.46 7.97 3n8eA1 ARG 513 HA -0.07 0.05 0.05 -0.75 4.34 3.61 3n8eA1 ARG 513 HB2 -0.21 -0.18 -0.12 -0.04 1.90 1.35 3n8eA1 ARG 513 HB3 -0.74 0.03 0.02 -0.04 1.80 1.07 3n8eA1 ARG 513 HG2 -0.24 0.06 -0.36 -0.04 1.67 1.08 3n8eA1 ARG 513 HG3 -0.15 -0.04 -0.47 -0.04 1.67 0.98 3n8eA1 ARG 513 HD2 -0.31 -0.06 -0.01 -0.04 3.22 2.80 3n8eA1 ARG 513 HD3 -0.64 -0.00 -0.07 -0.04 3.22 2.46 3n8eA1 GLY 514 H -0.05 0.22 0.14 -0.55 8.43 8.19 3n8eA1 GLY 514 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.76 3n8eA1 GLY 514 HA3 -0.05 0.08 0.34 -0.51 4.01 3.86 3n8eA1 VAL 515 H -0.01 0.44 -0.32 -0.55 8.24 7.80 3n8eA1 VAL 515 HA -0.00 0.09 0.47 -0.75 4.13 3.93 3n8eA1 VAL 515 HB 0.01 0.06 0.07 -0.04 2.12 2.21 3n8eA1 VAL 515 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 3n8eA1 VAL 515 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 3n8eA1 PRO 516 HA 0.01 -0.01 0.38 -0.51 4.44 4.31 3n8eA1 PRO 516 HB2 0.01 -0.08 -0.05 -0.04 2.28 2.12 3n8eA1 PRO 516 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 3n8eA1 PRO 516 HG2 0.00 0.08 0.00 -0.04 2.03 2.08 3n8eA1 PRO 516 HG3 0.01 0.13 0.01 -0.04 2.03 2.14 3n8eA1 PRO 516 HD2 -0.00 -0.12 0.08 -0.04 3.68 3.59 3n8eA1 PRO 516 HD3 0.00 0.21 0.08 -0.04 3.65 3.90 3n8eA1 GLN 517 H 0.02 0.03 0.15 -0.55 8.47 8.12 3n8eA1 GLN 517 HA 0.02 0.34 0.96 -0.75 4.36 4.92 3n8eA1 GLN 517 HB2 0.01 -0.15 0.25 -0.04 2.15 2.21 3n8eA1 GLN 517 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 3n8eA1 GLN 517 HG2 0.01 0.16 -0.08 -0.04 2.40 2.44 3n8eA1 GLN 517 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 3n8eA1 GLN 517 HE21 -0.01 -0.06 -0.09 -0.04 6.97 6.77 3n8eA1 GLN 517 HE22 0.00 0.37 -0.25 -0.04 7.69 7.77 3n8eA1 ILE 518 H 0.07 0.86 0.24 -0.55 8.25 8.87 3n8eA1 ILE 518 HA 0.06 0.22 0.77 -0.75 4.18 4.47 3n8eA1 ILE 518 HB 0.12 -0.03 -0.03 -0.04 1.89 1.90 3n8eA1 ILE 518 HG12 0.05 0.11 -0.29 -0.04 1.49 1.31 3n8eA1 ILE 518 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.90 3n8eA1 ILE 518 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.62 3n8eA1 ILE 518 HD13 0.02 -0.01 -0.34 -0.04 0.88 0.52 3n8eA1 GLU 519 H 0.07 0.65 0.33 -0.55 8.60 9.10 3n8eA1 GLU 519 HA 0.12 0.17 0.82 -0.75 4.29 4.64 3n8eA1 GLU 519 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 3n8eA1 GLU 519 HB3 0.06 -0.01 0.15 -0.04 1.99 2.15 3n8eA1 GLU 519 HG2 0.07 -0.03 -0.30 -0.04 2.34 2.04 3n8eA1 GLU 519 HG3 0.07 0.05 -0.16 -0.04 2.34 2.26 3n8eA1 VAL 520 H 0.27 0.69 0.41 -0.55 8.24 9.05 3n8eA1 VAL 520 HA 0.14 0.35 0.96 -0.75 4.13 4.83 3n8eA1 VAL 520 HB 0.35 0.05 0.15 -0.04 2.12 2.62 3n8eA1 VAL 520 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.90 3n8eA1 VAL 520 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 3n8eA1 THR 521 H 0.12 0.49 0.27 -0.55 8.28 8.62 3n8eA1 THR 521 HA 0.17 0.28 1.03 -0.75 4.39 5.11 3n8eA1 THR 521 HB 0.07 -0.11 0.06 -0.04 4.32 4.30 3n8eA1 THR 521 HG23 0.06 -0.00 -0.27 -0.04 1.22 0.97 3n8eA1 PHE 522 H 0.31 0.78 0.34 -0.55 8.34 9.21 3n8eA1 PHE 522 HA 0.07 0.29 1.00 -0.75 4.62 5.22 3n8eA1 PHE 522 HB2 0.05 0.08 0.15 -0.04 3.15 3.39 3n8eA1 PHE 522 HB3 0.05 -0.02 -0.07 -0.04 3.06 2.98 3n8eA1 PHE 522 HD2 0.06 0.01 -0.19 -0.04 7.28 7.12 3n8eA1 PHE 522 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.20 3n8eA1 PHE 522 HZ 0.05 0.16 -0.08 -0.04 7.32 7.41 3n8eA1 ASP 523 H 0.05 0.77 0.36 -0.55 8.40 9.03 3n8eA1 ASP 523 HA 0.06 0.26 1.05 -0.75 4.63 5.24 3n8eA1 ASP 523 HB2 -0.05 -0.05 0.12 -0.04 2.71 2.69 3n8eA1 ASP 523 HB3 -0.15 -0.02 -0.05 -0.04 2.70 2.44 3n8eA1 ILE 524 H 0.06 0.74 0.27 -0.55 8.25 8.77 3n8eA1 ILE 524 HA 0.13 0.29 0.89 -0.75 4.18 4.74 3n8eA1 ILE 524 HB 0.08 -0.05 0.10 -0.04 1.89 1.98 3n8eA1 ILE 524 HG12 0.16 -0.01 -0.19 -0.04 1.49 1.41 3n8eA1 ILE 524 HG13 0.18 -0.03 -0.37 -0.04 1.21 0.95 3n8eA1 ILE 524 HG23 0.08 0.05 -0.28 -0.04 0.93 0.73 3n8eA1 ILE 524 HD13 0.13 0.01 -0.14 -0.04 0.88 0.84 3n8eA1 ASP 525 H 0.11 0.44 0.10 -0.55 8.40 8.50 3n8eA1 ASP 525 HA -0.01 0.15 0.58 -0.75 4.63 4.60 3n8eA1 ASP 525 HB2 0.00 -0.05 0.17 -0.04 2.71 2.79 3n8eA1 ASP 525 HB3 -0.05 0.09 0.07 -0.04 2.70 2.77 3n8eA1 ALA 526 H 0.01 0.15 0.15 -0.55 8.40 8.16 3n8eA1 ALA 526 HA 0.02 0.20 0.28 -0.75 4.34 4.08 3n8eA1 ALA 526 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3n8eA1 ASN 527 H 0.03 0.00 -0.23 -0.55 8.53 7.78 3n8eA1 ASN 527 HA 0.02 0.16 0.42 -0.75 4.76 4.61 3n8eA1 ASN 527 HB2 0.03 -0.05 -0.01 -0.04 2.88 2.81 3n8eA1 ASN 527 HB3 0.02 0.06 0.11 -0.04 2.79 2.94 3n8eA1 ASN 527 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 3n8eA1 ASN 527 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 3n8eA1 GLY 528 H 0.04 0.40 -0.73 -0.55 8.43 7.59 3n8eA1 GLY 528 HA2 0.05 0.08 0.12 -0.51 4.01 3.75 3n8eA1 GLY 528 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 3n8eA1 ILE 529 H 0.07 -0.07 -0.24 -0.55 8.25 7.46 3n8eA1 ILE 529 HA 0.02 0.23 0.65 -0.75 4.18 4.32 3n8eA1 ILE 529 HB 0.10 -0.16 0.01 -0.04 1.89 1.79 3n8eA1 ILE 529 HG12 -0.01 0.17 0.03 -0.04 1.49 1.63 3n8eA1 ILE 529 HG13 0.02 0.10 -0.28 -0.04 1.21 1.01 3n8eA1 ILE 529 HG23 -0.14 0.04 -0.31 -0.04 0.93 0.48 3n8eA1 ILE 529 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.77 3n8eA1 VAL 530 H -0.01 0.26 0.17 -0.55 8.24 8.12 3n8eA1 VAL 530 HA 0.10 0.16 0.61 -0.75 4.13 4.24 3n8eA1 VAL 530 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 3n8eA1 VAL 530 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 3n8eA1 VAL 530 HG23 0.10 0.03 -0.04 -0.04 0.95 1.00 3n8eA1 HIS 531 H 0.14 0.81 0.44 -0.55 8.41 9.26 3n8eA1 HIS 531 HA -0.13 0.28 0.98 -0.75 4.63 5.00 3n8eA1 HIS 531 HB2 -0.05 -0.03 0.22 -0.04 3.26 3.36 3n8eA1 HIS 531 HB3 -0.08 -0.03 -0.00 -0.04 3.20 3.04 3n8eA1 HIS 531 HD2 -0.06 -0.01 -0.10 -0.04 6.97 6.77 3n8eA1 HIS 531 HE1 -0.02 -0.08 -0.13 -0.04 7.75 7.49 3n8eA1 VAL 532 H -0.17 0.54 0.21 -0.55 8.24 8.27 3n8eA1 VAL 532 HA -0.21 0.44 1.02 -0.75 4.13 4.62 3n8eA1 VAL 532 HB -0.08 -0.10 0.07 -0.04 2.12 1.97 3n8eA1 VAL 532 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 3n8eA1 VAL 532 HG23 -0.96 -0.00 -0.27 -0.04 0.95 -0.33 3n8eA1 SER 533 H 0.02 0.47 0.26 -0.55 8.46 8.67 3n8eA1 SER 533 HA -0.01 0.17 1.10 -0.75 4.49 4.99 3n8eA1 SER 533 HB2 0.03 0.06 -0.01 -0.04 3.95 3.99 3n8eA1 SER 533 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 3n8eA1 ALA 534 H 0.20 0.66 0.31 -0.55 8.40 9.03 3n8eA1 ALA 534 HA 0.12 0.26 0.67 -0.75 4.34 4.64 3n8eA1 ALA 534 HB3 0.12 -0.02 -0.05 -0.04 1.41 1.42 3n8eA1 LYS 535 H 0.08 0.51 0.16 -0.55 8.42 8.61 3n8eA1 LYS 535 HA 0.06 0.33 1.00 -0.75 4.32 4.95 3n8eA1 LYS 535 HB2 0.05 -0.02 -0.13 -0.04 1.87 1.72 3n8eA1 LYS 535 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 3n8eA1 LYS 535 HG2 0.03 -0.05 -0.60 -0.04 1.46 0.80 3n8eA1 LYS 535 HG3 0.03 0.17 -0.30 -0.04 1.46 1.32 3n8eA1 LYS 535 HD2 0.03 -0.04 -0.11 -0.04 1.69 1.53 3n8eA1 LYS 535 HD3 0.03 -0.07 -0.12 -0.04 1.68 1.48 3n8eA1 LYS 535 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 3n8eA1 LYS 535 HE3 0.02 0.16 -0.08 -0.04 2.99 3.06 3n8eA1 ASP 536 H 0.04 0.69 0.12 -0.55 8.40 8.70 3n8eA1 ASP 536 HA 0.03 0.13 0.65 -0.75 4.63 4.69 3n8eA1 ASP 536 HB2 0.02 0.06 0.02 -0.04 2.71 2.77 3n8eA1 ASP 536 HB3 0.02 -0.05 0.21 -0.04 2.70 2.84 3n8eA1 LYS 537 H 0.03 0.70 0.35 -0.55 8.42 8.95 3n8eA1 LYS 537 HA 0.02 0.04 0.26 -0.75 4.32 3.89 3n8eA1 LYS 537 HB2 0.02 0.01 0.23 -0.04 1.87 2.08 3n8eA1 LYS 537 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 3n8eA1 LYS 537 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 3n8eA1 LYS 537 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 3n8eA1 LYS 537 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3n8eA1 LYS 537 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 3n8eA1 LYS 537 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3n8eA1 LYS 537 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 3n8eA1 GLY 538 H 0.02 -0.01 -0.21 -0.55 8.43 7.68 3n8eA1 GLY 538 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 3n8eA1 GLY 538 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 3n8eA1 THR 539 H 0.01 0.02 0.03 -0.55 8.28 7.79 3n8eA1 THR 539 HA 0.01 0.10 0.52 -0.75 4.39 4.26 3n8eA1 THR 539 HB 0.01 0.02 0.10 -0.04 4.32 4.42 3n8eA1 THR 539 HG23 0.01 0.02 0.11 -0.04 1.22 1.32 3n8eA1 GLY 540 H 0.02 0.65 -0.11 -0.55 8.43 8.44 3n8eA1 GLY 540 HA2 0.02 0.03 0.17 -0.51 4.01 3.72 3n8eA1 GLY 540 HA3 0.01 0.12 0.60 -0.51 4.01 4.24 3n8eA1 ARG 541 H 0.02 -0.01 -0.24 -0.55 8.46 7.68 3n8eA1 ARG 541 HA 0.02 0.05 0.41 -0.75 4.34 4.06 3n8eA1 ARG 541 HB2 0.02 -0.08 0.12 -0.04 1.90 1.92 3n8eA1 ARG 541 HB3 0.03 0.07 -0.00 -0.04 1.80 1.85 3n8eA1 ARG 541 HG2 0.02 -0.00 0.05 -0.04 1.67 1.69 3n8eA1 ARG 541 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 3n8eA1 ARG 541 HD2 0.01 -0.07 0.08 -0.04 3.22 3.20 3n8eA1 ARG 541 HD3 0.02 0.13 0.11 -0.04 3.22 3.43 3n8eA1 GLU 542 H 0.03 0.24 0.26 -0.55 8.60 8.59 3n8eA1 GLU 542 HA 0.06 0.24 0.91 -0.75 4.29 4.75 3n8eA1 GLU 542 HB2 0.03 0.04 -0.15 -0.04 2.09 1.97 3n8eA1 GLU 542 HB3 0.02 -0.00 0.06 -0.04 1.99 2.03 3n8eA1 GLU 542 HG2 0.02 -0.07 -0.35 -0.04 2.34 1.90 3n8eA1 GLU 542 HG3 0.05 0.10 -0.15 -0.04 2.34 2.30 3n8eA1 GLN 543 H 0.12 0.48 0.35 -0.55 8.47 8.87 3n8eA1 GLN 543 HA -0.02 0.13 0.75 -0.75 4.36 4.47 3n8eA1 GLN 543 HB2 0.23 -0.05 0.12 -0.04 2.15 2.41 3n8eA1 GLN 543 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 3n8eA1 GLN 543 HG2 0.05 0.01 0.09 -0.04 2.40 2.51 3n8eA1 GLN 543 HG3 0.02 0.13 0.13 -0.04 2.39 2.64 3n8eA1 GLN 543 HE21 0.04 0.06 -0.10 -0.04 6.97 6.93 3n8eA1 GLN 543 HE22 0.03 0.25 -0.25 -0.04 7.69 7.69 3n8eA1 GLN 544 H -0.21 0.28 0.21 -0.55 8.47 8.19 3n8eA1 GLN 544 HA -0.51 0.27 0.97 -0.75 4.36 4.34 3n8eA1 GLN 544 HB2 -0.09 -0.01 -0.15 -0.04 2.15 1.85 3n8eA1 GLN 544 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.80 3n8eA1 GLN 544 HG2 -0.17 0.07 -0.43 -0.04 2.40 1.83 3n8eA1 GLN 544 HG3 -0.09 -0.04 -0.51 -0.04 2.39 1.71 3n8eA1 GLN 544 HE21 0.03 0.00 -0.11 -0.04 6.97 6.85 3n8eA1 GLN 544 HE22 -0.04 -0.01 -0.12 -0.04 7.69 7.47 3n8eA1 ILE 545 H -0.66 0.63 0.25 -0.55 8.25 7.92 3n8eA1 ILE 545 HA -0.35 0.15 0.87 -0.75 4.18 4.10 3n8eA1 ILE 545 HB -0.56 -0.02 -0.07 -0.04 1.89 1.19 3n8eA1 ILE 545 HG12 -0.08 -0.03 -0.28 -0.04 1.49 1.06 3n8eA1 ILE 545 HG13 -0.14 0.06 -0.01 -0.04 1.21 1.07 3n8eA1 ILE 545 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 3n8eA1 ILE 545 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 3n8eA1 VAL 546 H -0.19 0.21 0.15 -0.55 8.24 7.86 3n8eA1 VAL 546 HA -0.40 0.27 0.96 -0.75 4.13 4.21 3n8eA1 VAL 546 HB -0.19 -0.03 0.11 -0.04 2.12 1.97 3n8eA1 VAL 546 HG13 -0.57 0.00 -0.14 -0.04 0.97 0.22 3n8eA1 VAL 546 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.63 3n8eA1 ILE 547 H -0.22 0.81 0.11 -0.55 8.25 8.40 3n8eA1 ILE 547 HA -0.08 0.13 0.78 -0.75 4.18 4.25 3n8eA1 ILE 547 HB -0.07 -0.02 0.15 -0.04 1.89 1.91 3n8eA1 ILE 547 HG12 -0.05 0.04 -0.16 -0.04 1.49 1.29 3n8eA1 ILE 547 HG13 -0.10 -0.03 -0.38 -0.04 1.21 0.66 3n8eA1 ILE 547 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3n8eA1 ILE 547 HD13 -0.02 -0.02 -0.24 -0.04 0.88 0.55 3n8eA1 GLN 548 H -0.08 0.24 -0.11 -0.55 8.47 7.98 3n8eA1 GLN 548 HA -0.06 0.02 0.35 -0.75 4.36 3.92 3n8eA1 GLN 548 HB2 -0.04 0.01 0.09 -0.04 2.15 2.16 3n8eA1 GLN 548 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 3n8eA1 GLN 548 HG2 -0.04 0.01 0.01 -0.04 2.40 2.33 3n8eA1 GLN 548 HG3 -0.07 -0.03 -0.04 -0.04 2.39 2.21 3n8eA1 GLN 548 HE21 -0.07 0.02 0.03 -0.04 6.97 6.91 3n8eA1 GLN 548 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.58 3n8eA1 SER 549 H -0.03 0.13 -0.14 -0.55 8.46 7.87 3n8eA1 SER 549 HA -0.01 0.12 0.67 -0.75 4.49 4.51 3n8eA1 SER 549 HB2 -0.01 0.05 -0.09 -0.04 3.95 3.85 3n8eA1 SER 549 HB3 -0.02 -0.10 0.04 -0.04 3.93 3.82 3n8eA1 SER 550 H -0.00 0.15 0.02 -0.55 8.46 8.08 3n8eA1 SER 550 HA -0.00 0.16 0.69 -0.75 4.49 4.58 3n8eA1 SER 550 HB2 0.01 -0.13 0.20 -0.04 3.95 3.99 3n8eA1 SER 550 HB3 0.00 0.08 0.11 -0.04 3.93 4.08 3n8eA1 GLY 551 H 0.00 0.08 0.06 -0.55 8.43 8.03 3n8eA1 GLY 551 HA2 -0.00 0.14 0.47 -0.51 4.01 4.11 3n8eA1 GLY 551 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 3n8eA1 GLY 552 H 0.00 0.14 0.17 -0.55 8.43 8.19 3n8eA1 GLY 552 HA2 0.00 0.21 0.80 -0.51 4.01 4.51 3n8eA1 GLY 552 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 3n8eA1 LEU 553 H 0.01 0.27 0.06 -0.55 8.37 8.16 3n8eA1 LEU 553 HA 0.00 0.12 0.93 -0.75 4.35 4.65 3n8eA1 LEU 553 HB2 0.01 0.04 -0.09 -0.04 1.64 1.56 3n8eA1 LEU 553 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 3n8eA1 LEU 553 HG 0.01 0.00 -0.17 -0.04 1.64 1.44 3n8eA1 LEU 553 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3n8eA1 LEU 553 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 3n8eA1 SER 554 H 0.00 0.15 0.09 -0.55 8.46 8.16 3n8eA1 SER 554 HA 0.00 0.23 0.70 -0.75 4.49 4.67 3n8eA1 SER 554 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 3n8eA1 SER 554 HB3 0.00 0.13 0.08 -0.04 3.93 4.10 3n8eA1 LYS 555 H 0.00 0.23 0.19 -0.55 8.42 8.29 3n8eA1 LYS 555 HA 0.01 0.13 0.37 -0.75 4.32 4.07 3n8eA1 LYS 555 HB2 0.00 -0.02 0.13 -0.04 1.87 1.95 3n8eA1 LYS 555 HB3 0.00 0.06 0.07 -0.04 1.79 1.88 3n8eA1 LYS 555 HG2 0.01 0.06 0.07 -0.04 1.46 1.56 3n8eA1 LYS 555 HG3 0.01 -0.01 0.12 -0.04 1.46 1.53 3n8eA1 LYS 555 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 3n8eA1 LYS 555 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 3n8eA1 LYS 555 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 3n8eA1 LYS 555 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 3n8eA1 ASP 556 H 0.00 0.04 -0.25 -0.55 8.40 7.65 3n8eA1 ASP 556 HA 0.00 0.13 0.45 -0.75 4.63 4.46 3n8eA1 ASP 556 HB2 0.00 -0.05 0.07 -0.04 2.71 2.70 3n8eA1 ASP 556 HB3 0.00 0.07 -0.00 -0.04 2.70 2.73 3n8eA1 ASP 557 H 0.00 0.05 -0.16 -0.55 8.40 7.75 3n8eA1 ASP 557 HA -0.00 0.07 0.39 -0.75 4.63 4.33 3n8eA1 ASP 557 HB2 0.00 0.12 0.16 -0.04 2.71 2.96 3n8eA1 ASP 557 HB3 -0.00 0.05 0.06 -0.04 2.70 2.77 3n8eA1 ILE 558 H 0.00 0.47 -0.17 -0.55 8.25 8.00 3n8eA1 ILE 558 HA 0.00 0.01 0.33 -0.75 4.18 3.77 3n8eA1 ILE 558 HB 0.01 0.08 0.11 -0.04 1.89 2.04 3n8eA1 ILE 558 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.34 3n8eA1 ILE 558 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.06 3n8eA1 ILE 558 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 3n8eA1 ILE 558 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.67 3n8eA1 GLU 559 H 0.00 0.50 -0.09 -0.55 8.60 8.47 3n8eA1 GLU 559 HA 0.01 0.03 0.41 -0.75 4.29 3.98 3n8eA1 GLU 559 HB2 0.00 0.24 0.24 -0.04 2.09 2.53 3n8eA1 GLU 559 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 3n8eA1 GLU 559 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3n8eA1 GLU 559 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 3n8eA1 ASN 560 H 0.00 0.49 -0.23 -0.55 8.53 8.25 3n8eA1 ASN 560 HA 0.01 0.01 0.46 -0.75 4.76 4.49 3n8eA1 ASN 560 HB2 0.00 0.13 0.19 -0.04 2.88 3.16 3n8eA1 ASN 560 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 3n8eA1 ASN 560 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 3n8eA1 ASN 560 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 3n8eA1 MET 561 H -0.00 0.59 -0.03 -0.55 8.47 8.48 3n8eA1 MET 561 HA -0.01 0.01 0.47 -0.75 4.52 4.24 3n8eA1 MET 561 HB2 -0.02 0.05 0.15 -0.04 2.15 2.29 3n8eA1 MET 561 HB3 -0.01 0.14 0.21 -0.04 2.03 2.33 3n8eA1 MET 561 HG2 -0.04 0.02 0.09 -0.04 2.63 2.66 3n8eA1 MET 561 HG3 -0.03 -0.01 -0.07 -0.04 2.56 2.40 3n8eA1 MET 561 HE3 -0.07 0.10 0.18 -0.04 2.10 2.27 3n8eA1 VAL 562 H 0.00 0.59 -0.08 -0.55 8.24 8.20 3n8eA1 VAL 562 HA 0.01 -0.02 0.36 -0.75 4.13 3.73 3n8eA1 VAL 562 HB 0.01 0.11 0.13 -0.04 2.12 2.33 3n8eA1 VAL 562 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 3n8eA1 VAL 562 HG23 0.01 0.05 0.04 -0.04 0.95 1.00 3n8eA1 LYS 563 H 0.01 0.37 -0.35 -0.55 8.42 7.90 3n8eA1 LYS 563 HA 0.01 0.02 0.43 -0.75 4.32 4.03 3n8eA1 LYS 563 HB2 0.02 0.15 0.31 -0.04 1.87 2.31 3n8eA1 LYS 563 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 3n8eA1 LYS 563 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3n8eA1 LYS 563 HG3 0.01 -0.04 0.07 -0.04 1.46 1.45 3n8eA1 LYS 563 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 3n8eA1 LYS 563 HD3 0.01 0.31 0.01 -0.04 1.68 1.96 3n8eA1 LYS 563 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 3n8eA1 LYS 563 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3n8eA1 ASN 564 H 0.05 0.69 0.14 -0.55 8.53 8.86 3n8eA1 ASN 564 HA 0.17 -0.03 0.42 -0.75 4.76 4.57 3n8eA1 ASN 564 HB2 0.05 0.11 0.19 -0.04 2.88 3.19 3n8eA1 ASN 564 HB3 0.13 -0.05 0.03 -0.04 2.79 2.86 3n8eA1 ASN 564 HD21 0.05 -0.06 0.04 -0.04 7.03 7.02 3n8eA1 ASN 564 HD22 0.04 0.47 0.12 -0.04 7.74 8.33 3n8eA1 ALA 565 H 0.04 0.55 -0.24 -0.55 8.40 8.21 3n8eA1 ALA 565 HA 0.05 -0.07 0.28 -0.75 4.34 3.84 3n8eA1 ALA 565 HB3 0.02 0.05 -0.00 -0.04 1.41 1.44 3n8eA1 GLU 566 H 0.04 0.44 -0.24 -0.55 8.60 8.29 3n8eA1 GLU 566 HA 0.02 0.03 0.57 -0.75 4.29 4.16 3n8eA1 GLU 566 HB2 0.01 0.14 0.21 -0.04 2.09 2.41 3n8eA1 GLU 566 HB3 0.01 -0.07 0.07 -0.04 1.99 1.95 3n8eA1 GLU 566 HG2 0.01 -0.06 0.03 -0.04 2.34 2.29 3n8eA1 GLU 566 HG3 0.02 0.15 0.09 -0.04 2.34 2.56 3n8eA1 LYS 567 H 0.03 0.52 0.06 -0.55 8.42 8.48 3n8eA1 LYS 567 HA -0.07 0.03 0.48 -0.75 4.32 4.01 3n8eA1 LYS 567 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 3n8eA1 LYS 567 HB3 -0.03 0.01 0.24 -0.04 1.79 1.97 3n8eA1 LYS 567 HG2 -0.30 -0.03 0.01 -0.04 1.46 1.10 3n8eA1 LYS 567 HG3 -0.57 -0.01 -0.13 -0.04 1.46 0.70 3n8eA1 LYS 567 HD2 -0.13 0.01 0.08 -0.04 1.69 1.62 3n8eA1 LYS 567 HD3 -0.11 -0.00 0.02 -0.04 1.68 1.54 3n8eA1 LYS 567 HE2 -0.19 -0.01 -0.00 -0.04 2.99 2.75 3n8eA1 LYS 567 HE3 -0.24 -0.02 -0.01 -0.04 2.99 2.68 3n8eA1 TYR 568 H 0.20 0.82 0.09 -0.55 8.29 8.84 3n8eA1 TYR 568 HA -0.00 0.05 0.45 -0.75 4.56 4.31 3n8eA1 TYR 568 HB2 -0.01 0.16 0.09 -0.04 3.06 3.26 3n8eA1 TYR 568 HB3 -0.00 -0.13 0.16 -0.04 2.98 2.97 3n8eA1 TYR 568 HD2 -0.01 0.06 0.09 -0.04 7.15 7.26 3n8eA1 TYR 568 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.82 3n8eA1 ALA 569 H 0.06 0.33 -0.74 -0.55 8.40 7.51 3n8eA1 ALA 569 HA 0.06 0.05 0.36 -0.75 4.34 4.04 3n8eA1 ALA 569 HB3 0.03 0.05 0.15 -0.04 1.41 1.60 3n8eA1 GLU 570 H 0.02 0.25 -0.02 -0.55 8.60 8.30 3n8eA1 GLU 570 HA 0.02 0.09 0.64 -0.75 4.29 4.29 3n8eA1 GLU 570 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 3n8eA1 GLU 570 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 3n8eA1 GLU 570 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 3n8eA1 GLU 570 HG3 0.01 0.00 -0.09 -0.04 2.34 2.22 3n8eA1 GLU 571 H 0.06 0.20 -0.20 -0.55 8.60 8.11 3n8eA1 GLU 571 HA 0.04 0.08 0.52 -0.75 4.29 4.18 3n8eA1 GLU 571 HB2 0.08 0.00 0.10 -0.04 2.09 2.23 3n8eA1 GLU 571 HB3 0.16 0.14 0.18 -0.04 1.99 2.42 3n8eA1 GLU 571 HG2 0.09 -0.02 -0.12 -0.04 2.34 2.25 3n8eA1 GLU 571 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 3n8eA1 ASP 572 H 0.07 0.64 -0.03 -0.55 8.40 8.54 3n8eA1 ASP 572 HA 0.03 -0.01 0.42 -0.75 4.63 4.31 3n8eA1 ASP 572 HB2 0.06 0.25 0.15 -0.04 2.71 3.13 3n8eA1 ASP 572 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.68 3n8eA1 ARG 573 H 0.04 0.53 -0.02 -0.55 8.46 8.46 3n8eA1 ARG 573 HA 0.03 0.02 0.44 -0.75 4.34 4.07 3n8eA1 ARG 573 HB2 0.03 0.16 0.20 -0.04 1.90 2.25 3n8eA1 ARG 573 HB3 0.02 0.06 0.16 -0.04 1.80 2.01 3n8eA1 ARG 573 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 3n8eA1 ARG 573 HG3 0.02 0.01 0.06 -0.04 1.67 1.71 3n8eA1 ARG 573 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3n8eA1 ARG 573 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 3n8eA1 ARG 574 H 0.03 0.38 -0.29 -0.55 8.46 8.03 3n8eA1 ARG 574 HA 0.02 0.04 0.48 -0.75 4.34 4.12 3n8eA1 ARG 574 HB2 0.02 0.15 0.16 -0.04 1.90 2.19 3n8eA1 ARG 574 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 3n8eA1 ARG 574 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 3n8eA1 ARG 574 HG3 0.02 0.16 0.11 -0.04 1.67 1.91 3n8eA1 ARG 574 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 3n8eA1 ARG 574 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 3n8eA1 LYS 575 H 0.02 0.39 -0.13 -0.55 8.42 8.15 3n8eA1 LYS 575 HA 0.02 0.04 0.52 -0.75 4.32 4.14 3n8eA1 LYS 575 HB2 0.02 0.04 0.13 -0.04 1.87 2.01 3n8eA1 LYS 575 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 3n8eA1 LYS 575 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 3n8eA1 LYS 575 HG3 0.01 -0.00 -0.19 -0.04 1.46 1.24 3n8eA1 LYS 575 HD2 0.01 -0.05 0.12 -0.04 1.69 1.73 3n8eA1 LYS 575 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3n8eA1 LYS 575 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3n8eA1 LYS 575 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 3n8eA1 LYS 576 H 0.02 0.62 -0.10 -0.55 8.42 8.41 3n8eA1 LYS 576 HA 0.02 -0.00 0.36 -0.75 4.32 3.95 3n8eA1 LYS 576 HB2 0.03 0.10 0.12 -0.04 1.87 2.08 3n8eA1 LYS 576 HB3 0.03 0.09 0.11 -0.04 1.79 1.97 3n8eA1 LYS 576 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 3n8eA1 LYS 576 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 3n8eA1 LYS 576 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 3n8eA1 LYS 576 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 3n8eA1 LYS 576 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3n8eA1 LYS 576 HE3 0.05 0.06 0.02 -0.04 2.99 3.08 3n8eA1 GLU 577 H 0.02 0.55 -0.09 -0.55 8.60 8.52 3n8eA1 GLU 577 HA 0.01 0.00 0.38 -0.75 4.29 3.93 3n8eA1 GLU 577 HB2 0.01 0.11 0.26 -0.04 2.09 2.43 3n8eA1 GLU 577 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 3n8eA1 GLU 577 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 3n8eA1 GLU 577 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 3n8eA1 ARG 578 H 0.01 0.43 -0.32 -0.55 8.46 8.04 3n8eA1 ARG 578 HA 0.01 0.01 0.46 -0.75 4.34 4.07 3n8eA1 ARG 578 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 3n8eA1 ARG 578 HB3 0.01 0.17 0.21 -0.04 1.80 2.15 3n8eA1 ARG 578 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 3n8eA1 ARG 578 HG3 0.01 -0.02 -0.27 -0.04 1.67 1.35 3n8eA1 ARG 578 HD2 0.01 -0.04 0.06 -0.04 3.22 3.22 3n8eA1 ARG 578 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3n8eA1 VAL 579 H 0.01 0.51 -0.03 -0.55 8.24 8.19 3n8eA1 VAL 579 HA 0.01 -0.02 0.45 -0.75 4.13 3.82 3n8eA1 VAL 579 HB 0.02 0.13 0.22 -0.04 2.12 2.44 3n8eA1 VAL 579 HG13 0.01 -0.04 0.01 -0.04 0.97 0.92 3n8eA1 VAL 579 HG23 0.01 0.05 0.10 -0.04 0.95 1.08 3n8eA1 GLU 580 H 0.01 0.60 -0.12 -0.55 8.60 8.55 3n8eA1 GLU 580 HA 0.01 -0.02 0.33 -0.75 4.29 3.86 3n8eA1 GLU 580 HB2 0.01 0.17 0.17 -0.04 2.09 2.39 3n8eA1 GLU 580 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 3n8eA1 GLU 580 HG2 0.01 -0.05 0.03 -0.04 2.34 2.30 3n8eA1 GLU 580 HG3 0.02 0.10 0.04 -0.04 2.34 2.45 3n8eA1 ALA 581 H 0.01 0.43 -0.24 -0.55 8.40 8.05 3n8eA1 ALA 581 HA 0.01 0.00 0.49 -0.75 4.34 4.08 3n8eA1 ALA 581 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 3n8eA1 VAL 582 H 0.01 0.57 0.04 -0.55 8.24 8.31 3n8eA1 VAL 582 HA 0.01 -0.00 0.46 -0.75 4.13 3.84 3n8eA1 VAL 582 HB 0.01 0.11 0.24 -0.04 2.12 2.45 3n8eA1 VAL 582 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 3n8eA1 VAL 582 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3n8eA1 ASN 583 H 0.01 0.72 -0.05 -0.55 8.53 8.66 3n8eA1 ASN 583 HA 0.01 -0.02 0.36 -0.75 4.76 4.35 3n8eA1 ASN 583 HB2 0.01 0.13 0.13 -0.04 2.88 3.10 3n8eA1 ASN 583 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.70 3n8eA1 ASN 583 HD21 0.01 0.11 -0.13 -0.04 7.03 6.98 3n8eA1 ASN 583 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.58 3n8eA1 MET 584 H 0.01 0.60 -0.05 -0.55 8.47 8.48 3n8eA1 MET 584 HA 0.00 0.01 0.47 -0.75 4.52 4.25 3n8eA1 MET 584 HB2 0.00 0.06 0.17 -0.04 2.15 2.34 3n8eA1 MET 584 HB3 0.01 0.08 0.22 -0.04 2.03 2.29 3n8eA1 MET 584 HG2 0.01 -0.03 -0.12 -0.04 2.63 2.45 3n8eA1 MET 584 HG3 0.00 -0.03 0.06 -0.04 2.56 2.56 3n8eA1 MET 584 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 3n8eA1 ALA 585 H 0.01 0.65 -0.12 -0.55 8.40 8.40 3n8eA1 ALA 585 HA 0.01 -0.03 0.42 -0.75 4.34 4.00 3n8eA1 ALA 585 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 3n8eA1 GLU 586 H 0.01 0.54 -0.12 -0.55 8.60 8.49 3n8eA1 GLU 586 HA 0.03 -0.02 0.42 -0.75 4.29 3.97 3n8eA1 GLU 586 HB2 0.01 0.15 0.23 -0.04 2.09 2.44 3n8eA1 GLU 586 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 3n8eA1 GLU 586 HG2 0.03 -0.04 0.07 -0.04 2.34 2.37 3n8eA1 GLU 586 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 3n8eA1 GLY 587 H 0.01 0.41 -0.22 -0.55 8.43 8.08 3n8eA1 GLY 587 HA2 0.02 0.01 0.45 -0.51 4.01 3.98 3n8eA1 GLY 587 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 3n8eA1 ILE 588 H 0.02 0.44 -0.04 -0.55 8.25 8.13 3n8eA1 ILE 588 HA 0.02 0.02 0.38 -0.75 4.18 3.85 3n8eA1 ILE 588 HB 0.02 0.09 0.24 -0.04 1.89 2.19 3n8eA1 ILE 588 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 3n8eA1 ILE 588 HG13 0.01 0.17 0.02 -0.04 1.21 1.37 3n8eA1 ILE 588 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3n8eA1 ILE 588 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 3n8eA1 ILE 589 H 0.04 0.62 -0.09 -0.55 8.25 8.27 3n8eA1 ILE 589 HA 0.02 0.01 0.30 -0.75 4.18 3.76 3n8eA1 ILE 589 HB 0.04 0.10 0.12 -0.04 1.89 2.11 3n8eA1 ILE 589 HG12 0.01 -0.06 0.02 -0.04 1.49 1.42 3n8eA1 ILE 589 HG13 0.02 0.01 0.05 -0.04 1.21 1.25 3n8eA1 ILE 589 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.86 3n8eA1 ILE 589 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 3n8eA1 HIS 590 H 0.13 0.30 -0.44 -0.55 8.41 7.85 3n8eA1 HIS 590 HA 0.00 -0.00 0.56 -0.75 4.63 4.43 3n8eA1 HIS 590 HB2 0.00 0.20 0.18 -0.04 3.26 3.61 3n8eA1 HIS 590 HB3 0.00 0.09 0.10 -0.04 3.20 3.35 3n8eA1 HIS 590 HD2 0.00 0.01 0.06 -0.04 6.97 7.00 3n8eA1 HIS 590 HE1 0.00 -0.06 0.06 -0.04 7.75 7.72 3n8eA1 ASP 591 H 0.07 0.45 -0.28 -0.55 8.40 8.09 3n8eA1 ASP 591 HA 0.05 0.03 0.72 -0.75 4.63 4.68 3n8eA1 ASP 591 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 3n8eA1 ASP 591 HB3 0.03 0.04 0.22 -0.04 2.70 2.96 3n8eA1 THR 592 H -0.03 0.25 -0.38 -0.55 8.28 7.57 3n8eA1 THR 592 HA -0.00 0.14 0.58 -0.75 4.39 4.35 3n8eA1 THR 592 HB -0.02 -0.08 0.06 -0.04 4.32 4.24 3n8eA1 THR 592 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 3n8eA1 GLU 593 H -0.01 0.07 -0.13 -0.55 8.60 7.99 3n8eA1 GLU 593 HA -0.01 0.04 0.60 -0.75 4.29 4.16 3n8eA1 GLU 593 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 3n8eA1 GLU 593 HB3 -0.00 0.04 -0.08 -0.04 1.99 1.90 3n8eA1 GLU 593 HG2 -0.00 0.08 0.03 -0.04 2.34 2.40 3n8eA1 GLU 593 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3n8eA1 THR 594 H -0.00 0.07 0.16 -0.55 8.28 7.96 3n8eA1 THR 594 HA 0.00 0.09 0.57 -0.75 4.39 4.30 3n8eA1 THR 594 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 3n8eA1 THR 594 HG23 0.00 0.04 0.03 -0.04 1.22 1.25 3n8eA1 LYS 595 H 0.00 0.11 0.18 -0.55 8.42 8.16 3n8eA1 LYS 595 HA 0.00 0.17 0.80 -0.75 4.32 4.54 3n8eA1 LYS 595 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.78 3n8eA1 LYS 595 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 3n8eA1 LYS 595 HG2 0.01 0.04 0.02 -0.04 1.46 1.48 3n8eA1 LYS 595 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 3n8eA1 LYS 595 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 3n8eA1 LYS 595 HD3 0.01 0.03 -0.29 -0.04 1.68 1.39 3n8eA1 LYS 595 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 3n8eA1 LYS 595 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.85 3n8eA1 MET 596 H 0.00 0.26 0.19 -0.55 8.47 8.37 3n8eA1 MET 596 HA 0.00 0.11 0.75 -0.75 4.52 4.62 3n8eA1 MET 596 HB2 0.00 0.02 -0.11 -0.04 2.15 2.01 3n8eA1 MET 596 HB3 0.00 0.02 0.02 -0.04 2.03 2.03 3n8eA1 MET 596 HG2 0.00 0.08 -0.25 -0.04 2.63 2.42 3n8eA1 MET 596 HG3 0.00 -0.06 -0.40 -0.04 2.56 2.05 3n8eA1 MET 596 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 3n8eA1 GLU 597 H 0.00 0.12 0.04 -0.55 8.60 8.22 3n8eA1 GLU 597 HA 0.00 0.21 0.51 -0.75 4.29 4.25 3n8eA1 GLU 597 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 3n8eA1 GLU 597 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 3n8eA1 GLU 597 HG2 0.00 0.05 -0.08 -0.04 2.34 2.27 3n8eA1 GLU 597 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21