============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 34.148 -41.278 17.512 -99.200 -91.000 TRP 7 1.040 29.759 -46.207 19.245 -99.200 -91.000 TRP6 7 1.020 32.095 -46.197 18.888 -99.200 -91.000 PHE 13 1.000 25.839 -37.827 32.935 -99.200 -91.000 PHE 14 1.000 22.722 -37.846 24.544 -99.200 -91.000 HIS 30 0.900 27.462 -24.096 16.464 -99.200 -91.000 TYR 31 0.840 31.000 -33.781 14.733 -99.200 -91.000 HIS 32 0.900 27.096 -33.144 11.315 -99.200 -91.000 PHE 38 1.000 31.513 -37.186 19.436 -99.200 -91.000 PHE 46 1.000 29.511 -36.418 28.458 -99.200 -91.000 PHE 52 1.000 26.393 -33.931 38.022 -99.200 -91.000 PHE 66 1.000 38.127 -41.199 35.720 -99.200 -91.000 PHE 76 1.000 32.155 -42.510 22.410 -99.200 -91.000 TYR 85 0.840 39.447 -35.804 36.653 -99.200 -91.000 PHE 97 1.000 26.371 -41.195 37.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d1dA1 ASN 436 HA 0.22 0.05 0.24 -0.75 4.76 4.52 3d1dA1 ASN 436 HB2 0.02 0.06 -0.02 -0.04 2.88 2.91 3d1dA1 ASN 436 HB3 0.05 0.09 0.07 -0.04 2.79 2.96 3d1dA1 ASN 436 HD21 -0.12 0.07 0.07 -0.04 7.03 7.01 3d1dA1 ASN 436 HD22 -0.09 0.04 0.07 -0.04 7.74 7.72 3d1dA1 ASP 437 H -0.17 0.15 0.18 -0.55 8.40 8.01 3d1dA1 ASP 437 HA -0.05 0.20 0.80 -0.75 4.63 4.82 3d1dA1 ASP 437 HB2 -0.05 0.02 0.06 -0.04 2.71 2.69 3d1dA1 ASP 437 HB3 -0.12 0.03 0.01 -0.04 2.70 2.57 3d1dA1 LEU 438 H -0.42 0.10 0.10 -0.55 8.37 7.60 3d1dA1 LEU 438 HA -0.59 0.15 0.47 -0.75 4.35 3.62 3d1dA1 LEU 438 HB2 -0.66 0.01 0.19 -0.04 1.64 1.13 3d1dA1 LEU 438 HB3 -1.33 0.02 0.03 -0.04 1.64 0.32 3d1dA1 LEU 438 HG -0.43 0.01 0.06 -0.04 1.64 1.24 3d1dA1 LEU 438 HD13 -0.55 0.01 0.03 -0.04 0.93 0.38 3d1dA1 LEU 438 HD23 -1.00 0.01 0.03 -0.04 0.89 -0.11 3d1dA1 TYR 439 H -0.77 0.22 -0.12 -0.55 8.29 7.07 3d1dA1 TYR 439 HA -0.74 0.06 0.40 -0.75 4.56 3.53 3d1dA1 TYR 439 HB2 -1.18 0.09 0.02 -0.04 3.06 1.95 3d1dA1 TYR 439 HB3 -1.85 0.01 -0.06 -0.04 2.98 1.05 3d1dA1 TYR 439 HD2 -0.47 0.03 -0.00 -0.04 7.15 6.66 3d1dA1 TYR 439 HE2 0.18 0.00 0.02 -0.04 6.85 7.01 3d1dA1 ILE 440 H -0.29 0.22 -0.42 -0.55 8.25 7.22 3d1dA1 ILE 440 HA 0.06 0.02 0.29 -0.75 4.18 3.80 3d1dA1 ILE 440 HB -0.05 0.03 0.05 -0.04 1.89 1.87 3d1dA1 ILE 440 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.43 3d1dA1 ILE 440 HG13 -0.08 0.20 0.17 -0.04 1.21 1.46 3d1dA1 ILE 440 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 3d1dA1 ILE 440 HD13 0.20 -0.04 0.06 -0.04 0.88 1.05 3d1dA1 ASN 441 H -0.21 0.22 -0.79 -0.55 8.53 7.20 3d1dA1 ASN 441 HA -0.02 0.12 0.67 -0.75 4.76 4.79 3d1dA1 ASN 441 HB2 -0.19 0.14 0.16 -0.04 2.88 2.96 3d1dA1 ASN 441 HB3 0.00 -0.03 -0.03 -0.04 2.79 2.69 3d1dA1 ASN 441 HD21 -0.07 -0.11 0.00 -0.04 7.03 6.82 3d1dA1 ASN 441 HD22 -0.14 -0.04 0.05 -0.04 7.74 7.57 3d1dA1 TRP 442 H -0.18 0.51 0.12 -0.55 7.97 7.87 3d1dA1 TRP 442 HA -0.11 0.05 0.34 -0.75 4.62 4.15 3d1dA1 TRP 442 HB2 -0.76 -0.01 0.11 -0.04 3.23 2.52 3d1dA1 TRP 442 HB3 -0.64 -0.04 -0.03 -0.04 3.23 2.48 3d1dA1 TRP 442 HD1 -0.14 -0.04 -0.01 -0.04 7.22 6.99 3d1dA1 TRP 442 HE1 -0.13 0.01 0.02 -0.04 10.20 10.07 3d1dA1 TRP 442 HE3 -1.64 -0.07 -0.07 -0.04 7.59 5.77 3d1dA1 TRP 442 HZ2 -0.11 0.04 0.03 -0.04 7.44 7.36 3d1dA1 TRP 442 HZ3 0.23 -0.14 -0.02 -0.04 7.13 7.16 3d1dA1 TRP 442 HH2 -0.04 0.02 0.01 -0.04 7.19 7.14 3d1dA1 LEU 443 H 0.23 0.57 -0.39 -0.55 8.37 8.23 3d1dA1 LEU 443 HA 0.37 -0.04 0.38 -0.75 4.35 4.30 3d1dA1 LEU 443 HB2 0.43 -0.05 0.02 -0.04 1.64 2.00 3d1dA1 LEU 443 HB3 0.01 0.17 -0.00 -0.04 1.64 1.77 3d1dA1 LEU 443 HG -0.90 0.05 -0.29 -0.04 1.64 0.46 3d1dA1 LEU 443 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 3d1dA1 LEU 443 HD23 -0.21 -0.00 -0.07 -0.04 0.89 0.56 3d1dA1 LYS 444 H -0.10 0.31 -0.25 -0.55 8.42 7.83 3d1dA1 LYS 444 HA -0.38 0.01 0.36 -0.75 4.32 3.55 3d1dA1 LYS 444 HB2 0.02 0.11 0.16 -0.04 1.87 2.13 3d1dA1 LYS 444 HB3 0.14 -0.06 0.10 -0.04 1.79 1.93 3d1dA1 LYS 444 HG2 0.09 -0.06 0.03 -0.04 1.46 1.48 3d1dA1 LYS 444 HG3 -0.20 0.16 0.13 -0.04 1.46 1.52 3d1dA1 LYS 444 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3d1dA1 LYS 444 HD3 0.10 -0.05 0.02 -0.04 1.68 1.71 3d1dA1 LYS 444 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.07 3d1dA1 LYS 444 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 3d1dA1 SER 445 H 0.13 0.30 -0.85 -0.55 8.46 7.49 3d1dA1 SER 445 HA 0.14 0.10 0.65 -0.75 4.49 4.63 3d1dA1 SER 445 HB2 0.13 0.17 0.10 -0.04 3.95 4.31 3d1dA1 SER 445 HB3 0.09 -0.10 0.01 -0.04 3.93 3.88 3d1dA1 LEU 446 H 0.22 0.35 0.01 -0.55 8.37 8.41 3d1dA1 LEU 446 HA 0.17 -0.04 0.42 -0.75 4.35 4.16 3d1dA1 LEU 446 HB2 0.36 0.11 0.19 -0.04 1.64 2.25 3d1dA1 LEU 446 HB3 0.29 -0.15 0.08 -0.04 1.64 1.82 3d1dA1 LEU 446 HG 0.34 0.23 0.16 -0.04 1.64 2.33 3d1dA1 LEU 446 HD13 0.38 -0.01 0.02 -0.04 0.93 1.28 3d1dA1 LEU 446 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.07 3d1dA1 SER 447 H 0.14 0.12 0.23 -0.55 8.46 8.40 3d1dA1 SER 447 HA 0.16 0.15 0.41 -0.75 4.49 4.45 3d1dA1 SER 447 HB2 0.15 0.03 0.05 -0.04 3.95 4.13 3d1dA1 SER 447 HB3 0.11 0.07 0.16 -0.04 3.93 4.22 3d1dA1 PHE 448 H 0.30 0.04 -0.16 -0.55 8.34 7.97 3d1dA1 PHE 448 HA 0.22 0.08 0.33 -0.75 4.62 4.50 3d1dA1 PHE 448 HB2 -0.04 -0.04 0.09 -0.04 3.15 3.13 3d1dA1 PHE 448 HB3 0.10 -0.01 0.01 -0.04 3.06 3.12 3d1dA1 PHE 448 HD2 0.19 -0.02 -0.01 -0.04 7.28 7.40 3d1dA1 PHE 448 HE2 0.18 0.20 0.02 -0.04 7.38 7.74 3d1dA1 PHE 448 HZ 0.15 0.00 -0.08 -0.04 7.32 7.35 3d1dA1 PHE 449 H 0.39 0.15 -0.45 -0.55 8.34 7.88 3d1dA1 PHE 449 HA -0.04 0.00 0.37 -0.75 4.62 4.20 3d1dA1 PHE 449 HB2 0.21 -0.11 0.05 -0.04 3.15 3.26 3d1dA1 PHE 449 HB3 0.14 0.27 0.05 -0.04 3.06 3.48 3d1dA1 PHE 449 HD2 0.05 0.04 -0.14 -0.04 7.28 7.19 3d1dA1 PHE 449 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 3d1dA1 PHE 449 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 3d1dA1 GLN 450 H 0.21 0.39 -0.17 -0.55 8.47 8.36 3d1dA1 GLN 450 HA -0.09 0.05 0.44 -0.75 4.36 4.00 3d1dA1 GLN 450 HB2 0.11 0.02 0.09 -0.04 2.15 2.34 3d1dA1 GLN 450 HB3 0.07 -0.07 0.02 -0.04 2.02 1.99 3d1dA1 GLN 450 HG2 0.22 -0.01 0.01 -0.04 2.40 2.58 3d1dA1 GLN 450 HG3 0.28 0.13 -0.14 -0.04 2.39 2.63 3d1dA1 GLN 450 HE21 0.10 -0.10 0.02 -0.04 6.97 6.95 3d1dA1 GLN 450 HE22 0.13 -0.02 0.04 -0.04 7.69 7.80 3d1dA1 THR 451 H 0.04 0.48 -0.14 -0.55 8.28 8.11 3d1dA1 THR 451 HA -0.01 0.10 0.56 -0.75 4.39 4.28 3d1dA1 THR 451 HB 0.06 -0.06 0.12 -0.04 4.32 4.40 3d1dA1 THR 451 HG23 0.07 -0.02 0.00 -0.04 1.22 1.24 3d1dA1 ASN 452 H -0.20 0.37 -0.65 -0.55 8.53 7.51 3d1dA1 ASN 452 HA -0.10 0.10 1.05 -0.75 4.76 5.06 3d1dA1 ASN 452 HB2 -0.36 0.20 0.18 -0.04 2.88 2.86 3d1dA1 ASN 452 HB3 -0.18 -0.18 0.02 -0.04 2.79 2.41 3d1dA1 ASN 452 HD21 -0.03 0.19 0.06 -0.04 7.03 7.20 3d1dA1 ASN 452 HD22 -0.41 0.37 0.01 -0.04 7.74 7.68 3d1dA1 SER 453 H -0.08 0.22 0.08 -0.55 8.46 8.13 3d1dA1 SER 453 HA -0.12 0.12 0.38 -0.75 4.49 4.12 3d1dA1 SER 453 HB2 -0.05 0.08 0.13 -0.04 3.95 4.06 3d1dA1 SER 453 HB3 -0.05 -0.06 0.17 -0.04 3.93 3.95 3d1dA1 SER 454 H -0.06 0.12 -0.08 -0.55 8.46 7.89 3d1dA1 SER 454 HA -0.03 0.01 0.33 -0.75 4.49 4.04 3d1dA1 SER 454 HB2 -0.00 0.11 0.03 -0.04 3.95 4.04 3d1dA1 SER 454 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 3d1dA1 CYS 455 H -0.15 0.32 -0.63 -0.55 8.50 7.49 3d1dA1 CYS 455 HA -0.02 0.11 0.54 -0.75 4.58 4.46 3d1dA1 CYS 455 HB2 -0.35 0.38 0.17 -0.04 2.97 3.13 3d1dA1 CYS 455 HB3 -0.08 -0.07 -0.03 -0.04 2.97 2.75 3d1dA1 ALA 456 H -0.27 0.51 0.07 -0.55 8.40 8.16 3d1dA1 ALA 456 HA 0.06 0.05 0.49 -0.75 4.34 4.18 3d1dA1 ALA 456 HB3 -0.16 0.03 0.09 -0.04 1.41 1.33 3d1dA1 GLU 457 H -0.05 0.37 -0.13 -0.55 8.60 8.24 3d1dA1 GLU 457 HA 0.01 0.04 0.38 -0.75 4.29 3.97 3d1dA1 GLU 457 HB2 -0.01 0.11 0.08 -0.04 2.09 2.22 3d1dA1 GLU 457 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.92 3d1dA1 GLU 457 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3d1dA1 GLU 457 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 3d1dA1 ALA 458 H 0.00 0.42 -0.27 -0.55 8.40 8.01 3d1dA1 ALA 458 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3d1dA1 ALA 458 HB3 0.02 0.07 0.17 -0.04 1.41 1.62 3d1dA1 LEU 459 H 0.08 0.64 -0.03 -0.55 8.37 8.52 3d1dA1 LEU 459 HA 0.01 -0.09 0.31 -0.75 4.35 3.83 3d1dA1 LEU 459 HB2 0.18 0.05 0.15 -0.04 1.64 1.98 3d1dA1 LEU 459 HB3 0.21 0.16 0.10 -0.04 1.64 2.07 3d1dA1 LEU 459 HG 0.06 -0.01 -0.05 -0.04 1.64 1.60 3d1dA1 LEU 459 HD13 -0.05 -0.04 0.06 -0.04 0.93 0.85 3d1dA1 LEU 459 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3d1dA1 VAL 460 H 0.05 0.34 -0.83 -0.55 8.24 7.26 3d1dA1 VAL 460 HA 0.04 0.04 0.64 -0.75 4.13 4.11 3d1dA1 VAL 460 HB 0.03 0.19 0.15 -0.04 2.12 2.44 3d1dA1 VAL 460 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 3d1dA1 VAL 460 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 3d1dA1 LYS 461 H 0.03 0.57 0.17 -0.55 8.42 8.63 3d1dA1 LYS 461 HA 0.00 0.07 0.62 -0.75 4.32 4.25 3d1dA1 LYS 461 HB2 0.05 0.09 0.16 -0.04 1.87 2.13 3d1dA1 LYS 461 HB3 0.07 -0.06 0.09 -0.04 1.79 1.84 3d1dA1 LYS 461 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 3d1dA1 LYS 461 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 3d1dA1 LYS 461 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 3d1dA1 LYS 461 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.61 3d1dA1 LYS 461 HE2 0.02 0.15 -0.19 -0.04 2.99 2.93 3d1dA1 LYS 461 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 3d1dA1 VAL 462 H 0.03 0.37 -0.19 -0.55 8.24 7.90 3d1dA1 VAL 462 HA 0.23 0.10 0.59 -0.75 4.13 4.29 3d1dA1 VAL 462 HB 0.00 0.00 -0.04 -0.04 2.12 2.04 3d1dA1 VAL 462 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 3d1dA1 VAL 462 HG23 0.03 0.05 -0.16 -0.04 0.95 0.83 3d1dA1 ILE 463 H 0.01 0.50 -0.04 -0.55 8.25 8.17 3d1dA1 ILE 463 HA 0.01 -0.07 0.31 -0.75 4.18 3.67 3d1dA1 ILE 463 HB 0.02 0.56 0.29 -0.04 1.89 2.71 3d1dA1 ILE 463 HG12 -0.08 -0.08 0.08 -0.04 1.49 1.37 3d1dA1 ILE 463 HG13 -0.08 -0.07 0.08 -0.04 1.21 1.10 3d1dA1 ILE 463 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 3d1dA1 ILE 463 HD13 0.06 0.00 0.04 -0.04 0.88 0.93 3d1dA1 PRO 464 HA 0.06 0.04 0.51 -0.51 4.44 4.53 3d1dA1 PRO 464 HB2 -0.38 0.07 -0.01 -0.04 2.28 1.92 3d1dA1 PRO 464 HB3 -0.09 -0.00 0.05 -0.04 2.02 1.94 3d1dA1 PRO 464 HG2 -0.10 0.11 0.03 -0.04 2.03 2.04 3d1dA1 PRO 464 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.98 3d1dA1 PRO 464 HD2 -0.11 0.17 -0.95 -0.04 3.68 2.75 3d1dA1 PRO 464 HD3 -0.01 0.19 -0.22 -0.04 3.65 3.57 3d1dA1 HIS 465 H -0.20 0.52 -0.10 -0.55 8.41 8.09 3d1dA1 HIS 465 HA 0.03 0.05 0.41 -0.75 4.63 4.37 3d1dA1 HIS 465 HB2 0.03 0.13 0.04 -0.04 3.26 3.43 3d1dA1 HIS 465 HB3 0.03 -0.08 0.04 -0.04 3.20 3.14 3d1dA1 HIS 465 HD2 0.01 -0.02 0.16 -0.04 6.97 7.08 3d1dA1 HIS 465 HE1 0.02 -0.03 0.00 -0.04 7.75 7.69 3d1dA1 TYR 466 H 0.12 0.26 -0.63 -0.55 8.29 7.50 3d1dA1 TYR 466 HA 0.02 0.10 0.50 -0.75 4.56 4.43 3d1dA1 TYR 466 HB2 -0.03 -0.07 -0.08 -0.04 3.06 2.83 3d1dA1 TYR 466 HB3 -0.21 0.28 0.17 -0.04 2.98 3.18 3d1dA1 TYR 466 HD2 -0.26 0.07 -0.14 -0.04 7.15 6.78 3d1dA1 TYR 466 HE2 0.11 -0.06 -0.01 -0.04 6.85 6.85 3d1dA1 HIS 467 H -0.05 0.42 -0.00 -0.55 8.41 8.22 3d1dA1 HIS 467 HA -0.26 0.07 0.59 -0.75 4.63 4.27 3d1dA1 HIS 467 HB2 -0.01 0.08 0.19 -0.04 3.26 3.48 3d1dA1 HIS 467 HB3 -0.05 -0.03 0.05 -0.04 3.20 3.13 3d1dA1 HIS 467 HD2 0.05 -0.01 -0.05 -0.04 6.97 6.91 3d1dA1 HIS 467 HE1 0.16 -0.03 -0.06 -0.04 7.75 7.78 3d1dA1 ASN 468 H 0.05 0.56 -0.08 -0.55 8.53 8.52 3d1dA1 ASN 468 HA 0.02 0.06 0.40 -0.75 4.76 4.49 3d1dA1 ASN 468 HB2 0.07 -0.02 0.04 -0.04 2.88 2.93 3d1dA1 ASN 468 HB3 0.04 -0.03 0.12 -0.04 2.79 2.88 3d1dA1 ASN 468 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 3d1dA1 ASN 468 HD22 0.02 0.01 -0.03 -0.04 7.74 7.71 3d1dA1 LYS 469 H -0.05 0.17 -1.17 -0.55 8.42 6.81 3d1dA1 LYS 469 HA -0.04 0.08 0.23 -0.75 4.32 3.84 3d1dA1 LYS 469 HB2 -0.00 0.17 0.00 -0.04 1.87 1.99 3d1dA1 LYS 469 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.83 3d1dA1 LYS 469 HG2 -0.03 0.13 -0.16 -0.04 1.46 1.36 3d1dA1 LYS 469 HG3 -0.02 -0.08 -0.02 -0.04 1.46 1.29 3d1dA1 LYS 469 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.52 3d1dA1 LYS 469 HD3 -0.10 0.09 0.07 -0.04 1.68 1.70 3d1dA1 LYS 469 HE2 -0.08 0.26 0.12 -0.04 2.99 3.25 3d1dA1 LYS 469 HE3 -0.06 -0.10 0.05 -0.04 2.99 2.83 3d1dA1 LEU 470 H 0.05 0.47 0.04 -0.55 8.37 8.38 3d1dA1 LEU 470 HA 0.03 0.16 0.84 -0.75 4.35 4.62 3d1dA1 LEU 470 HB2 0.09 0.06 0.10 -0.04 1.64 1.86 3d1dA1 LEU 470 HB3 0.03 -0.07 0.03 -0.04 1.64 1.58 3d1dA1 LEU 470 HG 0.08 0.02 -0.17 -0.04 1.64 1.53 3d1dA1 LEU 470 HD13 0.11 -0.03 -0.01 -0.04 0.93 0.96 3d1dA1 LEU 470 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 3d1dA1 ILE 471 H 0.08 0.31 0.16 -0.55 8.25 8.26 3d1dA1 ILE 471 HA 0.05 0.18 0.84 -0.75 4.18 4.50 3d1dA1 ILE 471 HB 0.05 -0.11 0.01 -0.04 1.89 1.81 3d1dA1 ILE 471 HG12 0.15 0.05 -0.43 -0.04 1.49 1.22 3d1dA1 ILE 471 HG13 0.21 -0.00 -0.33 -0.04 1.21 1.05 3d1dA1 ILE 471 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 3d1dA1 ILE 471 HD13 0.07 0.01 -0.24 -0.04 0.88 0.68 3d1dA1 ASP 472 H 0.08 0.05 0.12 -0.55 8.40 8.10 3d1dA1 ASP 472 HA 0.25 0.33 0.83 -0.75 4.63 5.29 3d1dA1 ASP 472 HB2 0.16 -0.06 0.20 -0.04 2.71 2.97 3d1dA1 ASP 472 HB3 0.10 0.15 0.04 -0.04 2.70 2.96 3d1dA1 PHE 473 H 0.35 0.22 0.16 -0.55 8.34 8.51 3d1dA1 PHE 473 HA -0.16 0.17 0.40 -0.75 4.62 4.27 3d1dA1 PHE 473 HB2 0.11 0.09 0.12 -0.04 3.15 3.42 3d1dA1 PHE 473 HB3 -0.07 0.01 0.03 -0.04 3.06 2.99 3d1dA1 PHE 473 HD2 -0.56 0.03 -0.07 -0.04 7.28 6.64 3d1dA1 PHE 473 HE2 -0.10 0.06 -0.09 -0.04 7.38 7.20 3d1dA1 PHE 473 HZ 0.02 0.12 -0.22 -0.04 7.32 7.19 3d1dA1 SER 474 H 0.04 0.11 -0.14 -0.55 8.46 7.93 3d1dA1 SER 474 HA -0.14 0.11 0.43 -0.75 4.49 4.13 3d1dA1 SER 474 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.91 3d1dA1 SER 474 HB3 -0.03 0.09 -0.02 -0.04 3.93 3.92 3d1dA1 GLN 475 H -0.04 0.08 -0.27 -0.55 8.47 7.69 3d1dA1 GLN 475 HA -0.06 0.09 0.39 -0.75 4.36 4.02 3d1dA1 GLN 475 HB2 -0.01 0.10 0.06 -0.04 2.15 2.26 3d1dA1 GLN 475 HB3 -0.02 0.08 0.00 -0.04 2.02 2.04 3d1dA1 GLN 475 HG2 -0.01 0.07 0.00 -0.04 2.40 2.43 3d1dA1 GLN 475 HG3 0.00 -0.13 0.02 -0.04 2.39 2.25 3d1dA1 GLN 475 HE21 0.01 0.11 0.04 -0.04 6.97 7.09 3d1dA1 GLN 475 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 3d1dA1 VAL 476 H -0.23 0.26 -0.33 -0.55 8.24 7.38 3d1dA1 VAL 476 HA -0.18 0.07 0.32 -0.75 4.13 3.58 3d1dA1 VAL 476 HB -0.90 0.09 0.07 -0.04 2.12 1.34 3d1dA1 VAL 476 HG13 -0.32 -0.01 -0.13 -0.04 0.97 0.48 3d1dA1 VAL 476 HG23 -0.21 0.10 -0.12 -0.04 0.95 0.68 3d1dA1 LEU 477 H -0.58 0.45 -0.24 -0.55 8.37 7.46 3d1dA1 LEU 477 HA -0.67 0.04 0.42 -0.75 4.35 3.39 3d1dA1 LEU 477 HB2 -0.33 0.11 0.11 -0.04 1.64 1.49 3d1dA1 LEU 477 HB3 -0.26 -0.01 -0.07 -0.04 1.64 1.27 3d1dA1 LEU 477 HG -1.21 0.09 0.01 -0.04 1.64 0.49 3d1dA1 LEU 477 HD13 -0.23 -0.03 -0.13 -0.04 0.93 0.50 3d1dA1 LEU 477 HD23 -0.30 -0.00 -0.03 -0.04 0.89 0.51 3d1dA1 GLN 478 H -0.17 0.45 -0.14 -0.55 8.47 8.07 3d1dA1 GLN 478 HA 0.06 0.06 0.45 -0.75 4.36 4.18 3d1dA1 GLN 478 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 3d1dA1 GLN 478 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 3d1dA1 GLN 478 HG2 0.02 0.02 -0.15 -0.04 2.40 2.24 3d1dA1 GLN 478 HG3 0.04 0.02 0.05 -0.04 2.39 2.46 3d1dA1 GLN 478 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 3d1dA1 GLN 478 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 3d1dA1 LEU 479 H -0.11 0.55 -0.16 -0.55 8.37 8.11 3d1dA1 LEU 479 HA -0.02 0.04 0.37 -0.75 4.35 3.98 3d1dA1 LEU 479 HB2 -0.08 0.08 0.09 -0.04 1.64 1.68 3d1dA1 LEU 479 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 3d1dA1 LEU 479 HG -0.04 0.05 0.05 -0.04 1.64 1.66 3d1dA1 LEU 479 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.73 3d1dA1 LEU 479 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3d1dA1 VAL 480 H -0.22 0.41 -0.35 -0.55 8.24 7.53 3d1dA1 VAL 480 HA -0.05 0.02 0.49 -0.75 4.13 3.84 3d1dA1 VAL 480 HB -0.52 0.01 0.17 -0.04 2.12 1.74 3d1dA1 VAL 480 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 3d1dA1 VAL 480 HG23 -0.16 0.11 0.03 -0.04 0.95 0.89 3d1dA1 PHE 481 H -0.31 0.62 -0.03 -0.55 8.34 8.07 3d1dA1 PHE 481 HA 0.12 -0.02 0.31 -0.75 4.62 4.28 3d1dA1 PHE 481 HB2 0.04 0.13 0.04 -0.04 3.15 3.32 3d1dA1 PHE 481 HB3 0.13 -0.06 0.00 -0.04 3.06 3.09 3d1dA1 PHE 481 HD2 0.12 -0.03 -0.14 -0.04 7.28 7.20 3d1dA1 PHE 481 HE2 0.12 -0.05 -0.03 -0.04 7.38 7.38 3d1dA1 PHE 481 HZ 0.08 -0.06 -0.01 -0.04 7.32 7.28 3d1dA1 SER 482 H 0.09 0.37 -0.51 -0.55 8.46 7.87 3d1dA1 SER 482 HA 0.11 0.02 0.40 -0.75 4.49 4.27 3d1dA1 SER 482 HB2 0.05 -0.07 0.06 -0.04 3.95 3.95 3d1dA1 SER 482 HB3 0.05 0.09 0.07 -0.04 3.93 4.11 3d1dA1 ALA 483 H 0.09 0.42 -0.38 -0.55 8.40 7.98 3d1dA1 ALA 483 HA 0.06 0.08 0.56 -0.75 4.34 4.30 3d1dA1 ALA 483 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 3d1dA1 SER 484 H 0.18 0.32 -0.51 -0.55 8.46 7.91 3d1dA1 SER 484 HA 0.10 -0.12 0.26 -0.75 4.49 3.97 3d1dA1 SER 484 HB2 0.38 0.09 -0.06 -0.04 3.95 4.32 3d1dA1 SER 484 HB3 0.58 -0.13 -0.02 -0.04 3.93 4.32 3d1dA1 GLU 485 H 0.24 -0.05 0.10 -0.55 8.60 8.34 3d1dA1 GLU 485 HA 0.04 0.18 0.58 -0.75 4.29 4.33 3d1dA1 GLU 485 HB2 0.01 -0.14 0.01 -0.04 2.09 1.93 3d1dA1 GLU 485 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.85 3d1dA1 GLU 485 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 3d1dA1 GLU 485 HG3 0.05 0.49 0.01 -0.04 2.34 2.85 3d1dA1 LYS 486 H 0.07 0.03 0.17 -0.55 8.42 8.12 3d1dA1 LYS 486 HA -0.12 0.11 0.63 -0.75 4.32 4.20 3d1dA1 LYS 486 HB2 0.05 0.00 0.22 -0.04 1.87 2.10 3d1dA1 LYS 486 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 3d1dA1 LYS 486 HG2 -0.04 0.02 0.05 -0.04 1.46 1.46 3d1dA1 LYS 486 HG3 -0.03 -0.09 0.09 -0.04 1.46 1.39 3d1dA1 LYS 486 HD2 -0.02 0.12 0.25 -0.04 1.69 2.01 3d1dA1 LYS 486 HD3 -0.01 0.02 0.12 -0.04 1.68 1.77 3d1dA1 LYS 486 HE2 -0.02 -0.00 0.06 -0.04 2.99 2.99 3d1dA1 LYS 486 HE3 -0.03 -0.07 0.09 -0.04 2.99 2.94 3d1dA1 PHE 487 H -0.35 0.36 0.21 -0.55 8.34 8.00 3d1dA1 PHE 487 HA -0.38 0.03 0.39 -0.75 4.62 3.91 3d1dA1 PHE 487 HB2 -0.21 -0.03 0.03 -0.04 3.15 2.91 3d1dA1 PHE 487 HB3 0.27 0.15 -0.02 -0.04 3.06 3.42 3d1dA1 PHE 487 HD2 0.13 0.03 -0.52 -0.04 7.28 6.88 3d1dA1 PHE 487 HE2 0.05 0.08 -0.35 -0.04 7.38 7.12 3d1dA1 PHE 487 HZ 0.03 0.03 -0.11 -0.04 7.32 7.23 3d1dA1 PRO 488 HA -0.10 0.06 0.57 -0.51 4.44 4.46 3d1dA1 PRO 488 HB2 -0.05 0.06 0.05 -0.04 2.28 2.31 3d1dA1 PRO 488 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 3d1dA1 PRO 488 HG2 -0.09 -0.09 0.16 -0.04 2.03 1.96 3d1dA1 PRO 488 HG3 -0.24 0.01 0.10 -0.04 2.03 1.86 3d1dA1 PRO 488 HD2 -1.34 0.10 0.23 -0.04 3.68 2.62 3d1dA1 PRO 488 HD3 -0.69 0.14 0.16 -0.04 3.65 3.21 3d1dA1 ILE 489 H -0.04 0.10 0.27 -0.55 8.25 8.04 3d1dA1 ILE 489 HA 0.11 0.35 0.85 -0.75 4.18 4.73 3d1dA1 ILE 489 HB -0.03 -0.10 0.09 -0.04 1.89 1.81 3d1dA1 ILE 489 HG12 0.08 0.16 -0.13 -0.04 1.49 1.56 3d1dA1 ILE 489 HG13 -0.13 0.03 -0.07 -0.04 1.21 1.00 3d1dA1 ILE 489 HG23 0.02 0.01 -0.01 -0.04 0.93 0.92 3d1dA1 ILE 489 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.74 3d1dA1 GLN 490 H 0.02 0.61 0.04 -0.55 8.47 8.59 3d1dA1 GLN 490 HA -0.00 0.02 0.52 -0.75 4.36 4.13 3d1dA1 GLN 490 HB2 0.00 0.07 -0.00 -0.04 2.15 2.18 3d1dA1 GLN 490 HB3 -0.00 -0.09 -0.05 -0.04 2.02 1.84 3d1dA1 GLN 490 HG2 -0.00 -0.12 -0.02 -0.04 2.40 2.22 3d1dA1 GLN 490 HG3 -0.01 -0.02 -0.20 -0.04 2.39 2.12 3d1dA1 GLN 490 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3d1dA1 GLN 490 HE22 -0.01 -0.03 -0.30 -0.04 7.69 7.30 3d1dA1 GLU 491 H -0.01 0.10 0.08 -0.55 8.60 8.23 3d1dA1 GLU 491 HA -0.01 0.09 0.55 -0.75 4.29 4.16 3d1dA1 GLU 491 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 3d1dA1 GLU 491 HB3 -0.01 0.00 0.08 -0.04 1.99 2.02 3d1dA1 GLU 491 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 3d1dA1 GLU 491 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 3d1dA1 ASN 492 H -0.02 0.12 0.14 -0.55 8.53 8.23 3d1dA1 ASN 492 HA -0.02 -0.01 0.39 -0.75 4.76 4.36 3d1dA1 ASN 492 HB2 -0.01 0.10 -0.04 -0.04 2.88 2.89 3d1dA1 ASN 492 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 3d1dA1 ASN 492 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 3d1dA1 ASN 492 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 3d1dA1 GLN 493 H -0.02 0.15 0.06 -0.55 8.47 8.11 3d1dA1 GLN 493 HA -0.01 0.20 0.79 -0.75 4.36 4.59 3d1dA1 GLN 493 HB2 -0.03 -0.02 0.05 -0.04 2.15 2.12 3d1dA1 GLN 493 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.93 3d1dA1 GLN 493 HG2 -0.02 0.07 -0.34 -0.04 2.40 2.07 3d1dA1 GLN 493 HG3 -0.03 0.01 -0.17 -0.04 2.39 2.16 3d1dA1 GLN 493 HE21 -0.07 0.22 -0.08 -0.04 6.97 6.99 3d1dA1 GLN 493 HE22 -0.06 0.07 -0.07 -0.04 7.69 7.59 3d1dA1 PRO 494 HA 0.00 0.03 0.42 -0.51 4.44 4.39 3d1dA1 PRO 494 HB2 0.01 -0.14 0.08 -0.04 2.28 2.19 3d1dA1 PRO 494 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3d1dA1 PRO 494 HG2 0.00 0.05 0.10 -0.04 2.03 2.15 3d1dA1 PRO 494 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 3d1dA1 PRO 494 HD2 0.00 0.05 0.21 -0.04 3.68 3.89 3d1dA1 PRO 494 HD3 -0.00 0.36 0.28 -0.04 3.65 4.25 3d1dA1 LEU 495 H 0.01 0.16 0.19 -0.55 8.37 8.19 3d1dA1 LEU 495 HA 0.03 0.11 0.47 -0.75 4.35 4.20 3d1dA1 LEU 495 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 3d1dA1 LEU 495 HB3 0.01 0.02 0.14 -0.04 1.64 1.78 3d1dA1 LEU 495 HG 0.02 -0.01 -0.18 -0.04 1.64 1.43 3d1dA1 LEU 495 HD13 0.04 -0.02 0.07 -0.04 0.93 0.97 3d1dA1 LEU 495 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 3d1dA1 PRO 496 HA 0.02 0.10 0.41 -0.51 4.44 4.45 3d1dA1 PRO 496 HB2 0.01 0.01 0.02 -0.04 2.28 2.29 3d1dA1 PRO 496 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 3d1dA1 PRO 496 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 3d1dA1 PRO 496 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 3d1dA1 PRO 496 HD2 0.01 0.03 -0.05 -0.04 3.68 3.63 3d1dA1 PRO 496 HD3 0.01 0.06 0.16 -0.04 3.65 3.83 3d1dA1 GLU 497 H 0.02 0.16 -0.30 -0.55 8.60 7.92 3d1dA1 GLU 497 HA 0.03 0.03 0.32 -0.75 4.29 3.92 3d1dA1 GLU 497 HB2 0.02 0.22 0.05 -0.04 2.09 2.34 3d1dA1 GLU 497 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.88 3d1dA1 GLU 497 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 3d1dA1 GLU 497 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 3d1dA1 GLN 498 H 0.04 0.40 -0.22 -0.55 8.47 8.14 3d1dA1 GLN 498 HA 0.08 -0.01 0.36 -0.75 4.36 4.03 3d1dA1 GLN 498 HB2 0.06 0.09 0.21 -0.04 2.15 2.47 3d1dA1 GLN 498 HB3 0.15 -0.03 0.01 -0.04 2.02 2.11 3d1dA1 GLN 498 HG2 0.03 0.28 -0.06 -0.04 2.40 2.61 3d1dA1 GLN 498 HG3 0.05 -0.01 -0.02 -0.04 2.39 2.37 3d1dA1 GLN 498 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 3d1dA1 GLN 498 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.57 3d1dA1 LEU 499 H 0.04 0.72 -0.06 -0.55 8.37 8.53 3d1dA1 LEU 499 HA 0.02 -0.02 0.38 -0.75 4.35 3.97 3d1dA1 LEU 499 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3d1dA1 LEU 499 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 3d1dA1 LEU 499 HG 0.03 0.04 0.06 -0.04 1.64 1.73 3d1dA1 LEU 499 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3d1dA1 LEU 499 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3d1dA1 MET 500 H 0.04 0.57 -0.15 -0.55 8.47 8.38 3d1dA1 MET 500 HA 0.01 0.02 0.41 -0.75 4.52 4.20 3d1dA1 MET 500 HB2 0.03 0.11 0.14 -0.04 2.15 2.38 3d1dA1 MET 500 HB3 0.05 0.03 0.07 -0.04 2.03 2.14 3d1dA1 MET 500 HG2 0.01 -0.02 -0.01 -0.04 2.63 2.58 3d1dA1 MET 500 HG3 0.00 -0.02 -0.00 -0.04 2.56 2.50 3d1dA1 MET 500 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 3d1dA1 PHE 501 H 0.16 0.50 -0.12 -0.55 8.34 8.32 3d1dA1 PHE 501 HA -0.06 -0.01 0.40 -0.75 4.62 4.19 3d1dA1 PHE 501 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.18 3d1dA1 PHE 501 HB3 -0.07 0.24 0.21 -0.04 3.06 3.41 3d1dA1 PHE 501 HD2 -0.21 0.03 -0.14 -0.04 7.28 6.92 3d1dA1 PHE 501 HE2 -0.17 -0.02 -0.22 -0.04 7.38 6.93 3d1dA1 PHE 501 HZ -0.07 0.03 -0.12 -0.04 7.32 7.12 3d1dA1 LEU 502 H 0.10 0.54 -0.01 -0.55 8.37 8.45 3d1dA1 LEU 502 HA -0.15 -0.00 0.37 -0.75 4.35 3.82 3d1dA1 LEU 502 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 3d1dA1 LEU 502 HB3 -0.10 -0.02 0.00 -0.04 1.64 1.49 3d1dA1 LEU 502 HG -0.25 0.10 0.04 -0.04 1.64 1.50 3d1dA1 LEU 502 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.72 3d1dA1 LEU 502 HD23 -0.59 -0.01 -0.02 -0.04 0.89 0.23 3d1dA1 SER 503 H -0.05 0.48 -0.41 -0.55 8.46 7.94 3d1dA1 SER 503 HA -0.06 0.01 0.44 -0.75 4.49 4.12 3d1dA1 SER 503 HB2 -0.04 0.19 0.22 -0.04 3.95 4.27 3d1dA1 SER 503 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.80 3d1dA1 ASN 504 H -0.13 0.58 0.04 -0.55 8.53 8.47 3d1dA1 ASN 504 HA -0.11 0.02 0.41 -0.75 4.76 4.33 3d1dA1 ASN 504 HB2 -0.11 -0.02 0.10 -0.04 2.88 2.80 3d1dA1 ASN 504 HB3 -0.26 0.10 0.21 -0.04 2.79 2.80 3d1dA1 ASN 504 HD21 -0.10 -0.02 -0.05 -0.04 7.03 6.82 3d1dA1 ASN 504 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.60 3d1dA1 LEU 505 H -0.38 0.73 -0.10 -0.55 8.37 8.08 3d1dA1 LEU 505 HA -0.27 -0.04 0.31 -0.75 4.35 3.60 3d1dA1 LEU 505 HB2 -0.71 -0.01 0.04 -0.04 1.64 0.91 3d1dA1 LEU 505 HB3 -0.29 0.14 0.10 -0.04 1.64 1.55 3d1dA1 LEU 505 HG -0.13 0.03 -0.14 -0.04 1.64 1.35 3d1dA1 LEU 505 HD13 -0.18 -0.01 0.11 -0.04 0.93 0.81 3d1dA1 LEU 505 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 3d1dA1 GLU 506 H -0.13 0.38 -0.51 -0.55 8.60 7.79 3d1dA1 GLU 506 HA -0.07 -0.02 0.44 -0.75 4.29 3.89 3d1dA1 GLU 506 HB2 -0.07 0.17 0.22 -0.04 2.09 2.36 3d1dA1 GLU 506 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 3d1dA1 GLU 506 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.26 3d1dA1 GLU 506 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 3d1dA1 LYS 507 H -0.09 0.48 -0.33 -0.55 8.42 7.93 3d1dA1 LYS 507 HA -0.04 0.13 0.79 -0.75 4.32 4.45 3d1dA1 LYS 507 HB2 -0.06 0.09 0.11 -0.04 1.87 1.97 3d1dA1 LYS 507 HB3 -0.04 -0.08 0.17 -0.04 1.79 1.79 3d1dA1 LYS 507 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3d1dA1 LYS 507 HG3 -0.05 0.11 -0.04 -0.04 1.46 1.45 3d1dA1 LYS 507 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 3d1dA1 LYS 507 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 3d1dA1 LYS 507 HE2 -0.06 0.09 -0.08 -0.04 2.99 2.90 3d1dA1 LYS 507 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 3d1dA1 GLN 508 H -0.07 0.29 -0.38 -0.55 8.47 7.77 3d1dA1 GLN 508 HA -0.05 0.07 0.50 -0.75 4.36 4.12 3d1dA1 GLN 508 HB2 -0.07 0.18 0.01 -0.04 2.15 2.22 3d1dA1 GLN 508 HB3 -0.04 -0.17 0.02 -0.04 2.02 1.78 3d1dA1 GLN 508 HG2 -0.14 0.13 -0.08 -0.04 2.40 2.26 3d1dA1 GLN 508 HG3 -0.14 -0.04 -0.11 -0.04 2.39 2.06 3d1dA1 GLN 508 HE21 -0.08 -0.03 -0.09 -0.04 6.97 6.73 3d1dA1 GLN 508 HE22 -0.12 0.09 -0.20 -0.04 7.69 7.43 3d1dA1 THR 509 H 0.00 0.06 0.14 -0.55 8.28 7.93 3d1dA1 THR 509 HA 0.04 0.27 0.75 -0.75 4.39 4.70 3d1dA1 THR 509 HB 0.09 0.00 0.07 -0.04 4.32 4.44 3d1dA1 THR 509 HG23 0.02 0.04 0.01 -0.04 1.22 1.24 3d1dA1 PRO 510 HA 0.08 0.08 0.34 -0.51 4.44 4.44 3d1dA1 PRO 510 HB2 0.30 -0.13 0.17 -0.04 2.28 2.58 3d1dA1 PRO 510 HB3 0.20 0.04 0.11 -0.04 2.02 2.33 3d1dA1 PRO 510 HG2 0.15 0.08 0.11 -0.04 2.03 2.32 3d1dA1 PRO 510 HG3 0.11 0.08 0.13 -0.04 2.03 2.31 3d1dA1 PRO 510 HD2 0.12 0.13 0.16 -0.04 3.68 4.05 3d1dA1 PRO 510 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 3d1dA1 PHE 511 H 0.42 0.18 0.03 -0.55 8.34 8.41 3d1dA1 PHE 511 HA -0.08 -0.01 0.39 -0.75 4.62 4.16 3d1dA1 PHE 511 HB2 0.49 0.00 0.10 -0.04 3.15 3.70 3d1dA1 PHE 511 HB3 0.35 0.05 0.06 -0.04 3.06 3.48 3d1dA1 PHE 511 HD2 -0.13 0.02 -0.12 -0.04 7.28 7.00 3d1dA1 PHE 511 HE2 0.27 0.04 -0.06 -0.04 7.38 7.59 3d1dA1 PHE 511 HZ 0.30 0.04 -0.27 -0.04 7.32 7.35 3d1dA1 ALA 512 H 0.20 0.22 -0.17 -0.55 8.40 8.11 3d1dA1 ALA 512 HA -0.08 0.02 0.44 -0.75 4.34 3.96 3d1dA1 ALA 512 HB3 0.03 0.04 -0.00 -0.04 1.41 1.43 3d1dA1 LYS 513 H -0.00 0.58 -0.24 -0.55 8.42 8.20 3d1dA1 LYS 513 HA -0.07 0.08 0.48 -0.75 4.32 4.06 3d1dA1 LYS 513 HB2 -0.03 0.06 -0.17 -0.04 1.87 1.69 3d1dA1 LYS 513 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.80 3d1dA1 LYS 513 HG2 -0.03 -0.11 -0.25 -0.04 1.46 1.03 3d1dA1 LYS 513 HG3 -0.05 0.07 0.00 -0.04 1.46 1.44 3d1dA1 LYS 513 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.50 3d1dA1 LYS 513 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 3d1dA1 LYS 513 HE2 -0.04 0.07 0.04 -0.04 2.99 3.01 3d1dA1 LYS 513 HE3 -0.03 0.06 -0.12 -0.04 2.99 2.87 3d1dA1 ALA 514 H -0.08 0.43 -0.12 -0.55 8.40 8.08 3d1dA1 ALA 514 HA -0.04 0.03 0.42 -0.75 4.34 4.00 3d1dA1 ALA 514 HB3 -0.11 0.02 0.06 -0.04 1.41 1.33 3d1dA1 VAL 515 H -0.27 0.64 -0.00 -0.55 8.24 8.06 3d1dA1 VAL 515 HA 0.13 0.00 0.33 -0.75 4.13 3.84 3d1dA1 VAL 515 HB -0.19 0.06 0.13 -0.04 2.12 2.09 3d1dA1 VAL 515 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 3d1dA1 VAL 515 HG23 -0.61 0.04 0.02 -0.04 0.95 0.35 3d1dA1 GLY 516 H -0.07 0.57 -0.35 -0.55 8.43 8.03 3d1dA1 GLY 516 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 3d1dA1 GLY 516 HA3 -0.03 0.12 0.29 -0.51 4.01 3.88 3d1dA1 SER 517 H 0.00 0.72 -0.03 -0.55 8.46 8.61 3d1dA1 SER 517 HA 0.11 -0.02 0.40 -0.75 4.49 4.23 3d1dA1 SER 517 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 3d1dA1 SER 517 HB3 0.01 0.10 0.19 -0.04 3.93 4.19 3d1dA1 SER 518 H 0.07 0.71 -0.20 -0.55 8.46 8.49 3d1dA1 SER 518 HA 0.09 -0.01 0.41 -0.75 4.49 4.22 3d1dA1 SER 518 HB2 0.44 0.13 -0.03 -0.04 3.95 4.45 3d1dA1 SER 518 HB3 0.34 -0.01 -0.20 -0.04 3.93 4.02 3d1dA1 ILE 519 H -0.00 0.46 -0.35 -0.55 8.25 7.81 3d1dA1 ILE 519 HA -0.22 0.05 0.52 -0.75 4.18 3.78 3d1dA1 ILE 519 HB -0.12 0.19 0.17 -0.04 1.89 2.08 3d1dA1 ILE 519 HG12 -0.73 0.20 0.02 -0.04 1.49 0.94 3d1dA1 ILE 519 HG13 -0.56 -0.10 -0.03 -0.04 1.21 0.48 3d1dA1 ILE 519 HG23 -0.29 -0.04 -0.12 -0.04 0.93 0.44 3d1dA1 ILE 519 HD13 -0.90 -0.01 -0.04 -0.04 0.88 -0.12 3d1dA1 TYR 520 H 0.14 0.47 -0.13 -0.55 8.29 8.22 3d1dA1 TYR 520 HA -0.19 -0.01 0.42 -0.75 4.56 4.02 3d1dA1 TYR 520 HB2 0.09 0.07 0.08 -0.04 3.06 3.25 3d1dA1 TYR 520 HB3 0.01 0.11 0.06 -0.04 2.98 3.12 3d1dA1 TYR 520 HD2 -0.24 0.03 -0.03 -0.04 7.15 6.86 3d1dA1 TYR 520 HE2 -0.15 -0.00 -0.01 -0.04 6.85 6.65 3d1dA1 LYS 521 H 0.03 0.40 -0.37 -0.55 8.42 7.93 3d1dA1 LYS 521 HA -0.08 0.01 0.36 -0.75 4.32 3.85 3d1dA1 LYS 521 HB2 0.01 0.19 0.08 -0.04 1.87 2.11 3d1dA1 LYS 521 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 3d1dA1 LYS 521 HG2 0.05 0.17 0.11 -0.04 1.46 1.74 3d1dA1 LYS 521 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 3d1dA1 LYS 521 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3d1dA1 LYS 521 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 3d1dA1 LYS 521 HE2 0.07 0.07 -0.05 -0.04 2.99 3.04 3d1dA1 LYS 521 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3d1dA1 LEU 522 H -0.10 0.29 -0.32 -0.55 8.37 7.69 3d1dA1 LEU 522 HA -0.10 0.03 0.37 -0.75 4.35 3.89 3d1dA1 LEU 522 HB2 -0.29 0.18 0.08 -0.04 1.64 1.56 3d1dA1 LEU 522 HB3 -0.45 -0.05 -0.02 -0.04 1.64 1.08 3d1dA1 LEU 522 HG -0.03 0.07 -0.00 -0.04 1.64 1.64 3d1dA1 LEU 522 HD13 -0.08 0.05 -0.03 -0.04 0.93 0.84 3d1dA1 LEU 522 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3d1dA1 VAL 523 H -0.26 0.32 -0.37 -0.55 8.24 7.39 3d1dA1 VAL 523 HA -0.21 0.13 0.42 -0.75 4.13 3.72 3d1dA1 VAL 523 HB -0.63 0.09 0.24 -0.04 2.12 1.78 3d1dA1 VAL 523 HG13 -0.26 0.02 -0.15 -0.04 0.97 0.54 3d1dA1 VAL 523 HG23 -0.25 0.08 -0.09 -0.04 0.95 0.65 3d1dA1 THR 524 H -0.54 0.59 0.10 -0.55 8.28 7.88 3d1dA1 THR 524 HA -0.23 0.01 0.40 -0.75 4.39 3.82 3d1dA1 THR 524 HB -0.18 -0.03 0.06 -0.04 4.32 4.12 3d1dA1 THR 524 HG23 -0.67 -0.01 0.04 -0.04 1.22 0.54 3d1dA1 GLY 525 H -0.15 0.59 -0.23 -0.55 8.43 8.08 3d1dA1 GLY 525 HA2 -0.05 0.05 0.56 -0.51 4.01 4.05 3d1dA1 GLY 525 HA3 -0.05 0.06 0.30 -0.51 4.01 3.80 3d1dA1 LYS 526 H -0.05 0.40 0.02 -0.55 8.42 8.24 3d1dA1 LYS 526 HA 0.05 0.19 0.91 -0.75 4.32 4.71 3d1dA1 LYS 526 HB2 0.15 0.04 0.08 -0.04 1.87 2.10 3d1dA1 LYS 526 HB3 0.26 -0.02 0.13 -0.04 1.79 2.12 3d1dA1 LYS 526 HG2 0.08 0.02 -0.10 -0.04 1.46 1.43 3d1dA1 LYS 526 HG3 0.05 -0.10 -0.20 -0.04 1.46 1.17 3d1dA1 LYS 526 HD2 0.17 -0.03 -0.05 -0.04 1.69 1.74 3d1dA1 LYS 526 HD3 0.25 0.02 -0.04 -0.04 1.68 1.86 3d1dA1 LYS 526 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.96 3d1dA1 LYS 526 HE3 0.06 -0.08 -0.05 -0.04 2.99 2.88 3d1dA1 ASN 527 H -0.04 0.29 -0.23 -0.55 8.53 7.99 3d1dA1 ASN 527 HA -0.04 0.21 0.32 -0.75 4.76 4.50 3d1dA1 ASN 527 HB2 0.04 0.24 -0.40 -0.04 2.88 2.71 3d1dA1 ASN 527 HB3 0.02 -0.36 0.06 -0.04 2.79 2.47 3d1dA1 ASN 527 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 3d1dA1 ASN 527 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 3d1dA1 LEU 528 H -0.07 0.42 -0.12 -0.55 8.37 8.06 3d1dA1 LEU 528 HA 0.18 0.20 0.39 -0.75 4.35 4.37 3d1dA1 LEU 528 HB2 -0.76 0.05 -0.15 -0.04 1.64 0.73 3d1dA1 LEU 528 HB3 -0.30 -0.10 -0.38 -0.04 1.64 0.82 3d1dA1 LEU 528 HG -0.10 0.01 -0.07 -0.04 1.64 1.44 3d1dA1 LEU 528 HD13 -0.80 -0.01 -0.11 -0.04 0.93 -0.03 3d1dA1 LEU 528 HD23 -0.19 0.03 -0.34 -0.04 0.89 0.35 3d1dA1 SER 529 H 0.07 0.57 0.19 -0.55 8.46 8.75 3d1dA1 SER 529 HA -0.01 0.12 0.35 -0.75 4.49 4.20 3d1dA1 SER 529 HB2 0.03 0.18 -0.14 -0.04 3.95 3.98 3d1dA1 SER 529 HB3 0.09 -0.03 0.09 -0.04 3.93 4.03 3d1dA1 LEU 530 H -0.04 0.21 0.14 -0.55 8.37 8.13 3d1dA1 LEU 530 HA -0.19 0.15 0.40 -0.75 4.35 3.96 3d1dA1 LEU 530 HB2 -0.09 0.10 0.07 -0.04 1.64 1.68 3d1dA1 LEU 530 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.55 3d1dA1 LEU 530 HG -0.05 -0.03 -0.06 -0.04 1.64 1.45 3d1dA1 LEU 530 HD13 -0.49 0.01 0.02 -0.04 0.93 0.42 3d1dA1 LEU 530 HD23 -0.00 0.05 -0.27 -0.04 0.89 0.62 3d1dA1 ASP 531 H 0.01 0.08 -0.26 -0.55 8.40 7.68 3d1dA1 ASP 531 HA 0.03 0.18 0.68 -0.75 4.63 4.75 3d1dA1 ASP 531 HB2 0.04 0.00 0.04 -0.04 2.71 2.75 3d1dA1 ASP 531 HB3 0.04 0.05 -0.03 -0.04 2.70 2.73 3d1dA1 PHE 532 H 0.13 0.13 -0.19 -0.55 8.34 7.85 3d1dA1 PHE 532 HA -0.04 0.09 0.46 -0.75 4.62 4.37 3d1dA1 PHE 532 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.18 3d1dA1 PHE 532 HB3 -0.10 0.15 0.05 -0.04 3.06 3.12 3d1dA1 PHE 532 HD2 -0.16 0.03 -0.02 -0.04 7.28 7.09 3d1dA1 PHE 532 HE2 -0.37 0.04 0.02 -0.04 7.38 7.02 3d1dA1 PHE 532 HZ 0.30 0.03 0.02 -0.04 7.32 7.63 3d1dA1 ALA 533 H -0.07 0.27 -0.50 -0.55 8.40 7.56 3d1dA1 ALA 533 HA -0.37 0.08 0.48 -0.75 4.34 3.78 3d1dA1 ALA 533 HB3 -0.20 0.06 -0.06 -0.04 1.41 1.17 3d1dA1 SER 534 H 0.00 0.28 -0.30 -0.55 8.46 7.89 3d1dA1 SER 534 HA 0.18 0.05 0.38 -0.75 4.49 4.34 3d1dA1 SER 534 HB2 0.04 0.09 0.12 -0.04 3.95 4.16 3d1dA1 SER 534 HB3 0.06 -0.03 0.06 -0.04 3.93 3.98 3d1dA1 GLN 535 H -0.13 0.26 -0.56 -0.55 8.47 7.50 3d1dA1 GLN 535 HA -0.06 0.07 0.49 -0.75 4.36 4.11 3d1dA1 GLN 535 HB2 -0.26 0.17 0.15 -0.04 2.15 2.16 3d1dA1 GLN 535 HB3 -0.14 -0.03 -0.01 -0.04 2.02 1.80 3d1dA1 GLN 535 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.35 3d1dA1 GLN 535 HG3 -0.02 0.00 -0.00 -0.04 2.39 2.33 3d1dA1 GLN 535 HE21 0.09 -0.05 -0.10 -0.04 6.97 6.87 3d1dA1 GLN 535 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 3d1dA1 ILE 536 H -0.36 0.40 -0.07 -0.55 8.25 7.66 3d1dA1 ILE 536 HA -0.13 -0.08 0.34 -0.75 4.18 3.56 3d1dA1 ILE 536 HB -0.29 0.17 0.11 -0.04 1.89 1.84 3d1dA1 ILE 536 HG12 -0.78 0.42 0.32 -0.04 1.49 1.40 3d1dA1 ILE 536 HG13 -0.84 0.00 0.05 -0.04 1.21 0.38 3d1dA1 ILE 536 HG23 -0.17 -0.03 -0.06 -0.04 0.93 0.63 3d1dA1 ILE 536 HD13 -0.62 -0.06 0.06 -0.04 0.88 0.23 3d1dA1 LEU 537 H -0.09 0.64 -0.30 -0.55 8.37 8.08 3d1dA1 LEU 537 HA -0.06 -0.01 0.33 -0.75 4.35 3.86 3d1dA1 LEU 537 HB2 -0.01 0.01 0.04 -0.04 1.64 1.63 3d1dA1 LEU 537 HB3 -0.03 0.06 0.10 -0.04 1.64 1.72 3d1dA1 LEU 537 HG -0.13 0.01 -0.28 -0.04 1.64 1.20 3d1dA1 LEU 537 HD13 -0.11 -0.04 0.02 -0.04 0.93 0.77 3d1dA1 LEU 537 HD23 -0.46 -0.01 -0.07 -0.04 0.89 0.31 3d1dA1 LYS 538 H -0.05 0.50 -0.19 -0.55 8.42 8.11 3d1dA1 LYS 538 HA -0.05 0.01 0.44 -0.75 4.32 3.96 3d1dA1 LYS 538 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 3d1dA1 LYS 538 HB3 -0.04 0.06 0.24 -0.04 1.79 2.01 3d1dA1 LYS 538 HG2 -0.03 -0.02 -0.25 -0.04 1.46 1.11 3d1dA1 LYS 538 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.36 3d1dA1 LYS 538 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.62 3d1dA1 LYS 538 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3d1dA1 LYS 538 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3d1dA1 LYS 538 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3d1dA1 GLU 539 H -0.04 0.77 0.05 -0.55 8.60 8.84 3d1dA1 GLU 539 HA -0.02 0.01 0.38 -0.75 4.29 3.91 3d1dA1 GLU 539 HB2 -0.01 0.00 0.09 -0.04 2.09 2.14 3d1dA1 GLU 539 HB3 0.01 0.08 0.15 -0.04 1.99 2.20 3d1dA1 GLU 539 HG2 0.05 0.03 -0.19 -0.04 2.34 2.19 3d1dA1 GLU 539 HG3 0.02 0.02 0.04 -0.04 2.34 2.39 3d1dA1 ALA 540 H 0.02 0.59 -0.26 -0.55 8.40 8.20 3d1dA1 ALA 540 HA 0.16 -0.02 0.35 -0.75 4.34 4.07 3d1dA1 ALA 540 HB3 0.16 0.04 0.07 -0.04 1.41 1.63 3d1dA1 SER 541 H -0.02 0.45 -0.18 -0.55 8.46 8.16 3d1dA1 SER 541 HA -0.03 -0.11 0.43 -0.75 4.49 4.02 3d1dA1 SER 541 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 3d1dA1 SER 541 HB3 -0.05 0.15 0.16 -0.04 3.93 4.15 3d1dA1 ILE 542 H -0.08 0.50 -0.28 -0.55 8.25 7.84 3d1dA1 ILE 542 HA -0.10 0.05 0.50 -0.75 4.18 3.88 3d1dA1 ILE 542 HB -0.08 0.16 0.20 -0.04 1.89 2.13 3d1dA1 ILE 542 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.36 3d1dA1 ILE 542 HG13 -0.05 0.13 -0.02 -0.04 1.21 1.23 3d1dA1 ILE 542 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.65 3d1dA1 ILE 542 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 3d1dA1 LEU 543 H -0.22 0.38 0.02 -0.55 8.37 8.00 3d1dA1 LEU 543 HA -0.37 0.02 0.36 -0.75 4.35 3.61 3d1dA1 LEU 543 HB2 -0.80 0.04 0.04 -0.04 1.64 0.88 3d1dA1 LEU 543 HB3 -0.77 -0.05 0.08 -0.04 1.64 0.85 3d1dA1 LEU 543 HG -0.13 0.26 0.10 -0.04 1.64 1.83 3d1dA1 LEU 543 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 3d1dA1 LEU 543 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 3d1dA1 GLU 544 H -0.51 0.26 -0.67 -0.55 8.60 7.12 3d1dA1 GLU 544 HA -1.20 0.11 0.51 -0.75 4.29 2.96 3d1dA1 GLU 544 HB2 -0.76 -0.08 -0.05 -0.04 2.09 1.16 3d1dA1 GLU 544 HB3 -0.21 0.11 0.05 -0.04 1.99 1.89 3d1dA1 GLU 544 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 3d1dA1 GLU 544 HG3 0.18 -0.02 0.02 -0.04 2.34 2.48