============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 3 0.840 13.160 2.240 29.650 -99.200 -91.000 PHE 11 1.000 11.706 11.181 35.843 -99.200 -91.000 PHE 13 1.000 16.664 20.124 31.121 -99.200 -91.000 TYR 34 0.840 4.804 4.699 4.135 -99.200 -91.000 HIS 37 0.900 4.614 4.425 15.980 -99.200 -91.000 TYR 54 0.840 10.654 18.112 5.571 -99.200 -91.000 TYR 60 0.840 2.417 13.351 1.441 -99.200 -91.000 TRP 63 1.040 0.192 15.092 11.450 -99.200 -91.000 TRP6 63 1.020 1.825 14.229 9.981 -99.200 -91.000 PHE 77 1.000 3.119 9.603 5.963 -99.200 -91.000 TRP 79 1.040 3.645 8.887 -1.350 -99.200 -91.000 TRP6 79 1.020 5.653 7.643 -1.429 -99.200 -91.000 TYR 86 0.840 9.823 8.048 -4.959 -99.200 -91.000 PHE 110 1.000 10.294 3.064 6.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iduA1 THR 423 HA -0.08 -0.03 0.12 -0.75 4.39 3.64 3iduA1 THR 423 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 3iduA1 THR 423 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 3iduA1 ASP 424 H -0.22 0.21 0.04 -0.55 8.40 7.89 3iduA1 ASP 424 HA -0.12 0.00 0.50 -0.75 4.63 4.26 3iduA1 ASP 424 HB2 -0.12 0.05 0.10 -0.04 2.71 2.70 3iduA1 ASP 424 HB3 -0.11 -0.03 -0.11 -0.04 2.70 2.41 3iduA1 TYR 425 H 0.01 0.22 0.19 -0.55 8.29 8.16 3iduA1 TYR 425 HA 0.01 0.18 0.71 -0.75 4.56 4.70 3iduA1 TYR 425 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 3iduA1 TYR 425 HB3 0.01 0.02 0.05 -0.04 2.98 3.01 3iduA1 TYR 425 HD2 0.01 0.06 -0.17 -0.04 7.15 7.00 3iduA1 TYR 425 HE2 0.01 -0.02 -0.22 -0.04 6.85 6.59 3iduA1 ASP 426 H 0.12 0.40 0.31 -0.55 8.40 8.69 3iduA1 ASP 426 HA 0.06 0.17 0.59 -0.75 4.63 4.69 3iduA1 ASP 426 HB2 0.03 -0.08 0.17 -0.04 2.71 2.79 3iduA1 ASP 426 HB3 0.03 0.15 -0.08 -0.04 2.70 2.75 3iduA1 LYS 427 H 0.03 0.19 0.14 -0.55 8.42 8.22 3iduA1 LYS 427 HA 0.02 0.13 0.37 -0.75 4.32 4.09 3iduA1 LYS 427 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 3iduA1 LYS 427 HB3 0.01 -0.01 0.15 -0.04 1.79 1.90 3iduA1 LYS 427 HG2 0.02 0.06 -0.30 -0.04 1.46 1.19 3iduA1 LYS 427 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3iduA1 LYS 427 HD2 0.01 0.00 0.06 -0.04 1.69 1.73 3iduA1 LYS 427 HD3 0.02 -0.11 0.02 -0.04 1.68 1.56 3iduA1 LYS 427 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 3iduA1 LYS 427 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 3iduA1 LEU 428 H 0.03 -0.08 -0.73 -0.55 8.37 7.04 3iduA1 LEU 428 HA 0.02 0.23 0.84 -0.75 4.35 4.68 3iduA1 LEU 428 HB2 0.02 -0.03 -0.09 -0.04 1.64 1.50 3iduA1 LEU 428 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.49 3iduA1 LEU 428 HG 0.02 0.00 0.07 -0.04 1.64 1.69 3iduA1 LEU 428 HD13 0.02 0.02 0.10 -0.04 0.93 1.03 3iduA1 LEU 428 HD23 0.02 0.00 -0.12 -0.04 0.89 0.76 3iduA1 SER 429 H 0.06 0.47 -0.13 -0.55 8.46 8.31 3iduA1 SER 429 HA 0.06 0.17 0.83 -0.75 4.49 4.80 3iduA1 SER 429 HB2 0.03 0.04 -0.22 -0.04 3.95 3.76 3iduA1 SER 429 HB3 0.07 -0.28 0.03 -0.04 3.93 3.71 3iduA1 ASN 430 H 0.08 0.22 0.11 -0.55 8.53 8.38 3iduA1 ASN 430 HA 0.06 0.14 0.93 -0.75 4.76 5.14 3iduA1 ASN 430 HB2 0.01 0.01 0.00 -0.04 2.88 2.86 3iduA1 ASN 430 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 3iduA1 ASN 430 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 3iduA1 ASN 430 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 3iduA1 LEU 431 H -0.19 0.06 0.06 -0.55 8.37 7.75 3iduA1 LEU 431 HA 0.17 0.20 0.29 -0.75 4.35 4.25 3iduA1 LEU 431 HB2 -0.38 0.03 0.06 -0.04 1.64 1.31 3iduA1 LEU 431 HB3 -0.17 -0.04 0.10 -0.04 1.64 1.49 3iduA1 LEU 431 HG 0.03 0.08 0.07 -0.04 1.64 1.78 3iduA1 LEU 431 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 3iduA1 LEU 431 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.78 3iduA1 THR 434 HA -0.07 -0.10 0.28 -0.75 4.39 3.75 3iduA1 THR 434 HB -0.01 0.03 0.11 -0.04 4.32 4.42 3iduA1 THR 434 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 3iduA1 PHE 435 H 0.10 0.06 0.16 -0.55 8.34 8.10 3iduA1 PHE 435 HA 0.05 0.15 0.89 -0.75 4.62 4.96 3iduA1 PHE 435 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 3iduA1 PHE 435 HB3 0.01 0.03 0.19 -0.04 3.06 3.25 3iduA1 PHE 435 HD2 0.03 -0.07 0.01 -0.04 7.28 7.21 3iduA1 PHE 435 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 3iduA1 PHE 435 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 3iduA1 GLU 436 H 0.10 0.06 0.09 -0.55 8.60 8.30 3iduA1 GLU 436 HA -0.09 0.22 0.69 -0.75 4.29 4.36 3iduA1 GLU 436 HB2 -0.19 0.01 0.06 -0.04 2.09 1.92 3iduA1 GLU 436 HB3 -0.43 0.04 0.15 -0.04 1.99 1.70 3iduA1 GLU 436 HG2 0.04 -0.13 0.04 -0.04 2.34 2.24 3iduA1 GLU 436 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 3iduA1 PHE 437 H 0.16 0.08 -0.28 -0.55 8.34 7.76 3iduA1 PHE 437 HA 0.03 0.27 0.82 -0.75 4.62 4.98 3iduA1 PHE 437 HB2 0.00 -0.08 -0.10 -0.04 3.15 2.93 3iduA1 PHE 437 HB3 0.01 0.14 -0.02 -0.04 3.06 3.15 3iduA1 PHE 437 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.07 3iduA1 PHE 437 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.24 3iduA1 PHE 437 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 3iduA1 PRO 438 HA 0.09 0.02 0.61 -0.51 4.44 4.64 3iduA1 PRO 438 HB2 0.06 -0.09 -0.03 -0.04 2.28 2.18 3iduA1 PRO 438 HB3 0.06 0.40 -0.07 -0.04 2.02 2.37 3iduA1 PRO 438 HG2 0.09 -0.02 -0.09 -0.04 2.03 1.97 3iduA1 PRO 438 HG3 0.07 0.06 -0.04 -0.04 2.03 2.08 3iduA1 PRO 438 HD2 0.22 0.29 0.30 -0.04 3.68 4.44 3iduA1 PRO 438 HD3 0.08 0.12 0.10 -0.04 3.65 3.91 3iduA1 ASP 439 H 0.05 0.10 0.07 -0.55 8.40 8.07 3iduA1 ASP 439 HA 0.03 0.05 0.53 -0.75 4.63 4.49 3iduA1 ASP 439 HB2 0.03 0.04 -0.05 -0.04 2.71 2.69 3iduA1 ASP 439 HB3 0.03 -0.07 0.10 -0.04 2.70 2.72 3iduA1 LEU 440 H 0.03 0.13 0.08 -0.55 8.37 8.06 3iduA1 LEU 440 HA 0.02 0.37 0.85 -0.75 4.35 4.84 3iduA1 LEU 440 HB2 0.02 0.00 0.05 -0.04 1.64 1.68 3iduA1 LEU 440 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 3iduA1 LEU 440 HG 0.03 -0.11 -0.07 -0.04 1.64 1.45 3iduA1 LEU 440 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 3iduA1 LEU 440 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 3iduA1 THR 441 H 0.02 0.48 0.43 -0.55 8.28 8.65 3iduA1 THR 441 HA 0.02 0.35 0.82 -0.75 4.39 4.82 3iduA1 THR 441 HB 0.02 -0.01 -0.18 -0.04 4.32 4.10 3iduA1 THR 441 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 3iduA1 VAL 442 H 0.03 0.38 0.17 -0.55 8.24 8.27 3iduA1 VAL 442 HA 0.02 0.37 0.97 -0.75 4.13 4.75 3iduA1 VAL 442 HB 0.02 -0.05 -0.20 -0.04 2.12 1.85 3iduA1 VAL 442 HG13 0.00 -0.02 -0.40 -0.04 0.97 0.51 3iduA1 VAL 442 HG23 0.04 0.01 -0.41 -0.04 0.95 0.54 3iduA1 GLU 443 H 0.06 0.43 0.23 -0.55 8.60 8.77 3iduA1 GLU 443 HA 0.07 0.10 0.72 -0.75 4.29 4.42 3iduA1 GLU 443 HB2 0.03 0.03 -0.23 -0.04 2.09 1.87 3iduA1 GLU 443 HB3 -0.01 -0.05 -0.04 -0.04 1.99 1.85 3iduA1 GLU 443 HG2 0.05 0.05 0.07 -0.04 2.34 2.47 3iduA1 GLU 443 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 3iduA1 ILE 444 H 0.12 0.19 0.13 -0.55 8.25 8.15 3iduA1 ILE 444 HA 0.07 0.29 1.03 -0.75 4.18 4.82 3iduA1 ILE 444 HB 0.14 -0.01 -0.05 -0.04 1.89 1.93 3iduA1 ILE 444 HG12 0.10 0.03 -0.21 -0.04 1.49 1.37 3iduA1 ILE 444 HG13 0.09 -0.13 -0.35 -0.04 1.21 0.78 3iduA1 ILE 444 HG23 -0.22 0.01 -0.25 -0.04 0.93 0.42 3iduA1 ILE 444 HD13 0.12 -0.02 -0.42 -0.04 0.88 0.52 3iduA1 LYS 445 H 0.01 0.65 0.36 -0.55 8.42 8.88 3iduA1 LYS 445 HA -0.06 0.16 0.86 -0.75 4.32 4.53 3iduA1 LYS 445 HB2 0.04 -0.03 0.05 -0.04 1.87 1.90 3iduA1 LYS 445 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 3iduA1 LYS 445 HG2 -0.04 0.11 -0.09 -0.04 1.46 1.41 3iduA1 LYS 445 HG3 -0.20 -0.05 -0.44 -0.04 1.46 0.73 3iduA1 LYS 445 HD2 -0.39 -0.02 -0.10 -0.04 1.69 1.14 3iduA1 LYS 445 HD3 -0.10 -0.00 -0.05 -0.04 1.68 1.48 3iduA1 LYS 445 HE2 -0.15 0.02 -0.08 -0.04 2.99 2.74 3iduA1 LYS 445 HE3 -0.53 -0.01 -0.13 -0.04 2.99 2.27 3iduA1 GLY 446 H -0.07 0.30 0.19 -0.55 8.43 8.31 3iduA1 GLY 446 HA2 -0.23 0.06 0.37 -0.51 4.01 3.70 3iduA1 GLY 446 HA3 -0.52 0.14 0.59 -0.51 4.01 3.70 3iduA1 PRO 447 HA 0.06 -0.01 0.55 -0.51 4.44 4.53 3iduA1 PRO 447 HB2 0.02 0.14 -0.01 -0.04 2.28 2.38 3iduA1 PRO 447 HB3 -0.07 0.02 0.16 -0.04 2.02 2.09 3iduA1 PRO 447 HG2 -0.24 0.03 0.02 -0.04 2.03 1.80 3iduA1 PRO 447 HG3 -0.24 0.01 0.10 -0.04 2.03 1.86 3iduA1 PRO 447 HD2 -1.15 0.18 0.17 -0.04 3.68 2.85 3iduA1 PRO 447 HD3 -0.35 0.13 0.24 -0.04 3.65 3.63 3iduA1 ASP 448 H 0.18 0.12 0.25 -0.55 8.40 8.40 3iduA1 ASP 448 HA 0.48 0.24 0.71 -0.75 4.63 5.30 3iduA1 ASP 448 HB2 0.04 0.05 0.24 -0.04 2.71 2.99 3iduA1 ASP 448 HB3 0.11 0.03 0.16 -0.04 2.70 2.96 3iduA1 VAL 449 H 0.13 0.09 -0.21 -0.55 8.24 7.70 3iduA1 VAL 449 HA 0.11 0.24 0.88 -0.75 4.13 4.62 3iduA1 VAL 449 HB 0.05 -0.07 0.10 -0.04 2.12 2.15 3iduA1 VAL 449 HG13 0.04 0.02 -0.07 -0.04 0.97 0.91 3iduA1 VAL 449 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 3iduA1 VAL 450 H 0.07 0.59 0.16 -0.55 8.24 8.50 3iduA1 VAL 450 HA -0.01 0.16 0.90 -0.75 4.13 4.43 3iduA1 VAL 450 HB -0.11 0.10 0.00 -0.04 2.12 2.07 3iduA1 VAL 450 HG13 0.09 -0.01 -0.27 -0.04 0.97 0.75 3iduA1 VAL 450 HG23 -0.11 -0.02 -0.24 -0.04 0.95 0.53 3iduA1 GLY 451 H -0.06 0.17 0.12 -0.55 8.43 8.11 3iduA1 GLY 451 HA2 -0.04 0.26 0.83 -0.51 4.01 4.55 3iduA1 GLY 451 HA3 -0.04 0.04 0.28 -0.51 4.01 3.78 3iduA1 VAL 452 H -0.05 0.20 0.05 -0.55 8.24 7.89 3iduA1 VAL 452 HA -0.14 0.01 0.12 -0.75 4.13 3.37 3iduA1 VAL 452 HB -0.03 -0.10 -0.16 -0.04 2.12 1.79 3iduA1 VAL 452 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.86 3iduA1 VAL 452 HG23 -0.04 -0.02 -0.35 -0.04 0.95 0.50 3iduA1 ASN 453 H -0.15 0.80 0.19 -0.55 8.53 8.82 3iduA1 ASN 453 HA -0.10 0.07 0.27 -0.75 4.76 4.25 3iduA1 ASN 453 HB2 -0.05 0.15 -0.04 -0.04 2.88 2.90 3iduA1 ASN 453 HB3 -0.04 -0.07 0.18 -0.04 2.79 2.82 3iduA1 ASN 453 HD21 -0.03 -0.01 0.07 -0.04 7.03 7.02 3iduA1 ASN 453 HD22 -0.05 0.04 0.07 -0.04 7.74 7.76 3iduA1 LYS 454 H -0.16 0.29 -0.14 -0.55 8.42 7.86 3iduA1 LYS 454 HA -0.06 0.09 0.93 -0.75 4.32 4.53 3iduA1 LYS 454 HB2 -0.10 0.15 0.10 -0.04 1.87 1.98 3iduA1 LYS 454 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.64 3iduA1 LYS 454 HG2 -0.05 -0.02 -0.10 -0.04 1.46 1.26 3iduA1 LYS 454 HG3 -0.06 0.28 -0.50 -0.04 1.46 1.14 3iduA1 LYS 454 HD2 -0.05 -0.19 0.02 -0.04 1.69 1.43 3iduA1 LYS 454 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 3iduA1 LYS 454 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 3iduA1 LYS 454 HE3 -0.03 0.07 -0.09 -0.04 2.99 2.90 3iduA1 LEU 455 H -0.05 0.11 0.11 -0.55 8.37 8.00 3iduA1 LEU 455 HA -0.03 0.02 0.36 -0.75 4.35 3.94 3iduA1 LEU 455 HB2 -0.01 0.01 0.07 -0.04 1.64 1.66 3iduA1 LEU 455 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 3iduA1 LEU 455 HG -0.00 0.00 -0.35 -0.04 1.64 1.25 3iduA1 LEU 455 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 3iduA1 LEU 455 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 3iduA1 ALA 456 H 0.02 0.31 0.26 -0.55 8.40 8.45 3iduA1 ALA 456 HA -0.07 0.12 0.95 -0.75 4.34 4.59 3iduA1 ALA 456 HB3 0.04 0.04 0.07 -0.04 1.41 1.53 3iduA1 GLU 457 H -0.19 0.20 0.18 -0.55 8.60 8.25 3iduA1 GLU 457 HA -0.07 0.19 1.07 -0.75 4.29 4.72 3iduA1 GLU 457 HB2 -0.12 -0.01 0.13 -0.04 2.09 2.04 3iduA1 GLU 457 HB3 -0.08 0.04 -0.01 -0.04 1.99 1.90 3iduA1 GLU 457 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.15 3iduA1 GLU 457 HG3 -0.04 -0.04 -0.22 -0.04 2.34 1.99 3iduA1 TYR 458 H -0.30 0.55 0.35 -0.55 8.29 8.35 3iduA1 TYR 458 HA -0.24 0.27 1.12 -0.75 4.56 4.95 3iduA1 TYR 458 HB2 -1.71 0.01 -0.00 -0.04 3.06 1.32 3iduA1 TYR 458 HB3 -0.40 -0.01 -0.02 -0.04 2.98 2.51 3iduA1 TYR 458 HD2 -0.30 0.02 -0.30 -0.04 7.15 6.53 3iduA1 TYR 458 HE2 0.13 0.06 -0.25 -0.04 6.85 6.75 3iduA1 GLU 459 H -0.01 0.72 0.40 -0.55 8.60 9.17 3iduA1 GLU 459 HA -0.01 0.30 1.11 -0.75 4.29 4.94 3iduA1 GLU 459 HB2 0.15 -0.06 0.06 -0.04 2.09 2.20 3iduA1 GLU 459 HB3 -0.06 0.00 -0.06 -0.04 1.99 1.83 3iduA1 GLU 459 HG2 -0.04 0.06 -0.23 -0.04 2.34 2.08 3iduA1 GLU 459 HG3 -0.04 0.00 -0.30 -0.04 2.34 1.96 3iduA1 VAL 460 H -0.06 0.93 0.32 -0.55 8.24 8.89 3iduA1 VAL 460 HA 0.07 0.24 0.99 -0.75 4.13 4.68 3iduA1 VAL 460 HB -0.41 -0.07 0.10 -0.04 2.12 1.70 3iduA1 VAL 460 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.55 3iduA1 VAL 460 HG23 0.14 -0.00 -0.23 -0.04 0.95 0.81 3iduA1 HIS 461 H 0.20 0.80 0.28 -0.55 8.41 9.14 3iduA1 HIS 461 HA -0.07 0.22 0.92 -0.75 4.63 4.94 3iduA1 HIS 461 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.30 3iduA1 HIS 461 HB3 -0.03 0.02 -0.08 -0.04 3.20 3.06 3iduA1 HIS 461 HD2 -0.03 0.07 -0.37 -0.04 6.97 6.59 3iduA1 HIS 461 HE1 -0.02 -0.00 -0.11 -0.04 7.75 7.57 3iduA1 VAL 462 H -0.09 0.66 0.34 -0.55 8.24 8.59 3iduA1 VAL 462 HA -0.01 0.34 1.05 -0.75 4.13 4.75 3iduA1 VAL 462 HB -0.11 -0.07 -0.07 -0.04 2.12 1.83 3iduA1 VAL 462 HG13 -0.11 0.02 0.02 -0.04 0.97 0.87 3iduA1 VAL 462 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 3iduA1 LYS 463 H 0.01 0.52 0.32 -0.55 8.42 8.71 3iduA1 LYS 463 HA -0.00 0.31 1.13 -0.75 4.32 5.00 3iduA1 LYS 463 HB2 0.02 -0.02 -0.10 -0.04 1.87 1.72 3iduA1 LYS 463 HB3 0.01 0.08 -0.11 -0.04 1.79 1.73 3iduA1 LYS 463 HG2 0.03 0.00 -0.32 -0.04 1.46 1.13 3iduA1 LYS 463 HG3 0.04 -0.07 -0.59 -0.04 1.46 0.80 3iduA1 LYS 463 HD2 0.05 -0.04 -0.25 -0.04 1.69 1.41 3iduA1 LYS 463 HD3 0.02 0.02 -0.22 -0.04 1.68 1.46 3iduA1 LYS 463 HE2 0.00 0.07 -0.20 -0.04 2.99 2.82 3iduA1 LYS 463 HE3 0.02 -0.01 -0.19 -0.04 2.99 2.76 3iduA1 ASN 464 H 0.01 0.72 0.19 -0.55 8.53 8.90 3iduA1 ASN 464 HA 0.02 0.16 0.83 -0.75 4.76 5.02 3iduA1 ASN 464 HB2 0.02 -0.03 -0.06 -0.04 2.88 2.77 3iduA1 ASN 464 HB3 0.02 0.09 0.19 -0.04 2.79 3.05 3iduA1 ASN 464 HD21 0.04 0.55 -0.02 -0.04 7.03 7.56 3iduA1 ASN 464 HD22 0.03 0.19 -0.37 -0.04 7.74 7.54 3iduA1 LEU 465 H 0.03 0.71 0.22 -0.55 8.37 8.78 3iduA1 LEU 465 HA 0.03 0.13 0.59 -0.75 4.35 4.34 3iduA1 LEU 465 HB2 0.03 -0.04 0.05 -0.04 1.64 1.63 3iduA1 LEU 465 HB3 0.04 0.05 0.13 -0.04 1.64 1.82 3iduA1 LEU 465 HG 0.02 0.07 -0.03 -0.04 1.64 1.66 3iduA1 LEU 465 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 3iduA1 LEU 465 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.74 3iduA1 GLY 466 H 0.05 -0.20 -0.17 -0.55 8.43 7.58 3iduA1 GLY 466 HA2 0.07 0.22 0.53 -0.51 4.01 4.32 3iduA1 GLY 466 HA3 0.09 0.04 0.47 -0.51 4.01 4.10 3iduA1 GLY 467 H 0.17 0.18 0.12 -0.55 8.43 8.35 3iduA1 GLY 467 HA2 0.22 0.13 0.64 -0.51 4.01 4.49 3iduA1 GLY 467 HA3 0.38 0.02 0.43 -0.51 4.01 4.33 3iduA1 ILE 468 H 0.09 0.08 -0.43 -0.55 8.25 7.44 3iduA1 ILE 468 HA 0.03 0.15 0.84 -0.75 4.18 4.44 3iduA1 ILE 468 HB 0.04 -0.10 -0.20 -0.04 1.89 1.59 3iduA1 ILE 468 HG12 0.02 -0.04 -0.52 -0.04 1.49 0.91 3iduA1 ILE 468 HG13 -0.08 0.14 -0.33 -0.04 1.21 0.90 3iduA1 ILE 468 HG23 0.00 0.07 -0.05 -0.04 0.93 0.90 3iduA1 ILE 468 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.83 3iduA1 GLY 469 H 0.02 0.09 0.08 -0.55 8.43 8.07 3iduA1 GLY 469 HA2 0.03 0.19 0.39 -0.51 4.01 4.11 3iduA1 GLY 469 HA3 0.02 -0.04 0.29 -0.51 4.01 3.76 3iduA1 VAL 470 H 0.02 0.72 0.13 -0.55 8.24 8.56 3iduA1 VAL 470 HA 0.02 0.21 0.84 -0.75 4.13 4.45 3iduA1 VAL 470 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 3iduA1 VAL 470 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.71 3iduA1 VAL 470 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 3iduA1 PRO 471 HA 0.01 0.03 0.41 -0.51 4.44 4.38 3iduA1 PRO 471 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3iduA1 PRO 471 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 3iduA1 PRO 471 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 3iduA1 PRO 471 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 3iduA1 PRO 471 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 3iduA1 PRO 471 HD3 0.01 0.26 -0.19 -0.04 3.65 3.69 3iduA1 SER 472 H 0.02 0.14 -0.23 -0.55 8.46 7.84 3iduA1 SER 472 HA 0.02 0.30 0.58 -0.75 4.49 4.64 3iduA1 SER 472 HB2 0.02 0.10 -0.30 -0.04 3.95 3.72 3iduA1 SER 472 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 3iduA1 THR 473 H 0.03 0.63 0.31 -0.55 8.28 8.70 3iduA1 THR 473 HA 0.03 0.08 0.62 -0.75 4.39 4.36 3iduA1 THR 473 HB 0.03 0.08 -0.16 -0.04 4.32 4.22 3iduA1 THR 473 HG23 0.02 0.04 -0.23 -0.04 1.22 1.01 3iduA1 LYS 474 H 0.04 0.04 0.23 -0.55 8.42 8.17 3iduA1 LYS 474 HA 0.07 0.35 1.16 -0.75 4.32 5.16 3iduA1 LYS 474 HB2 0.04 -0.17 0.14 -0.04 1.87 1.85 3iduA1 LYS 474 HB3 0.05 0.12 0.05 -0.04 1.79 1.97 3iduA1 LYS 474 HG2 0.03 0.10 -0.03 -0.04 1.46 1.51 3iduA1 LYS 474 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.32 3iduA1 LYS 474 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 3iduA1 LYS 474 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3iduA1 LYS 474 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 3iduA1 LYS 474 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 3iduA1 VAL 475 H 0.16 0.71 0.42 -0.55 8.24 8.97 3iduA1 VAL 475 HA 0.08 0.36 1.12 -0.75 4.13 4.93 3iduA1 VAL 475 HB 0.17 -0.08 0.06 -0.04 2.12 2.23 3iduA1 VAL 475 HG13 -0.07 0.02 -0.13 -0.04 0.97 0.74 3iduA1 VAL 475 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.70 3iduA1 ARG 476 H 0.10 0.58 0.38 -0.55 8.46 8.97 3iduA1 ARG 476 HA 0.05 0.29 1.11 -0.75 4.34 5.04 3iduA1 ARG 476 HB2 0.00 -0.06 0.01 -0.04 1.90 1.81 3iduA1 ARG 476 HB3 -0.42 0.04 0.01 -0.04 1.80 1.39 3iduA1 ARG 476 HG2 -0.05 0.07 -0.09 -0.04 1.67 1.56 3iduA1 ARG 476 HG3 0.04 -0.11 -0.47 -0.04 1.67 1.09 3iduA1 ARG 476 HD2 0.11 -0.03 -0.12 -0.04 3.22 3.14 3iduA1 ARG 476 HD3 -0.05 0.04 -0.09 -0.04 3.22 3.08 3iduA1 VAL 477 H -0.17 0.63 0.39 -0.55 8.24 8.54 3iduA1 VAL 477 HA -0.03 0.35 1.14 -0.75 4.13 4.84 3iduA1 VAL 477 HB -0.17 -0.07 0.13 -0.04 2.12 1.96 3iduA1 VAL 477 HG13 -0.55 0.01 -0.20 -0.04 0.97 0.19 3iduA1 VAL 477 HG23 0.06 -0.00 -0.18 -0.04 0.95 0.78 3iduA1 TYR 478 H 0.07 0.84 0.37 -0.55 8.29 9.02 3iduA1 TYR 478 HA -0.07 0.20 0.83 -0.75 4.56 4.76 3iduA1 TYR 478 HB2 -0.04 -0.06 -0.03 -0.04 3.06 2.89 3iduA1 TYR 478 HB3 -0.04 -0.07 -0.36 -0.04 2.98 2.47 3iduA1 TYR 478 HD2 -0.02 0.04 -0.48 -0.04 7.15 6.65 3iduA1 TYR 478 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.66 3iduA1 ILE 479 H -0.01 0.77 0.13 -0.55 8.25 8.60 3iduA1 ILE 479 HA -0.19 0.21 0.89 -0.75 4.18 4.33 3iduA1 ILE 479 HB -0.31 0.05 0.09 -0.04 1.89 1.68 3iduA1 ILE 479 HG12 -0.77 0.05 -0.14 -0.04 1.49 0.58 3iduA1 ILE 479 HG13 -0.54 -0.10 -0.46 -0.04 1.21 0.07 3iduA1 ILE 479 HG23 -0.43 -0.00 -0.15 -0.04 0.93 0.30 3iduA1 ILE 479 HD13 -1.83 0.01 -0.13 -0.04 0.88 -1.11 3iduA1 ASN 480 H 0.01 0.78 0.27 -0.55 8.53 9.03 3iduA1 ASN 480 HA 0.02 0.02 0.39 -0.75 4.76 4.44 3iduA1 ASN 480 HB2 0.12 0.09 -0.21 -0.04 2.88 2.84 3iduA1 ASN 480 HB3 0.05 0.02 0.28 -0.04 2.79 3.10 3iduA1 ASN 480 HD21 -0.28 0.05 0.04 -0.04 7.03 6.80 3iduA1 ASN 480 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 3iduA1 GLY 481 H 0.02 0.09 -0.32 -0.55 8.43 7.67 3iduA1 GLY 481 HA2 -0.09 -0.02 0.20 -0.51 4.01 3.60 3iduA1 GLY 481 HA3 -0.02 0.13 0.39 -0.51 4.01 3.99 3iduA1 THR 482 H 0.07 0.47 -0.58 -0.55 8.28 7.68 3iduA1 THR 482 HA 0.11 0.11 0.83 -0.75 4.39 4.69 3iduA1 THR 482 HB 0.05 0.09 0.10 -0.04 4.32 4.52 3iduA1 THR 482 HG23 0.05 0.04 -0.06 -0.04 1.22 1.21 3iduA1 LEU 483 H 0.14 0.12 0.13 -0.55 8.37 8.22 3iduA1 LEU 483 HA -0.32 0.03 0.43 -0.75 4.35 3.73 3iduA1 LEU 483 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.65 3iduA1 LEU 483 HB3 -0.06 0.00 0.07 -0.04 1.64 1.61 3iduA1 LEU 483 HG -0.24 0.03 -0.31 -0.04 1.64 1.07 3iduA1 LEU 483 HD13 -0.58 0.03 -0.04 -0.04 0.93 0.30 3iduA1 LEU 483 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 3iduA1 TYR 484 H -0.22 0.66 0.48 -0.55 8.29 8.65 3iduA1 TYR 484 HA -0.18 0.19 0.97 -0.75 4.56 4.78 3iduA1 TYR 484 HB2 -0.28 -0.01 -0.07 -0.04 3.06 2.66 3iduA1 TYR 484 HB3 -0.39 -0.02 -0.01 -0.04 2.98 2.53 3iduA1 TYR 484 HD2 -0.34 -0.00 -0.07 -0.04 7.15 6.70 3iduA1 TYR 484 HE2 0.17 0.00 -0.06 -0.04 6.85 6.92 3iduA1 LYS 485 H -0.33 0.30 0.35 -0.55 8.42 8.20 3iduA1 LYS 485 HA -0.56 0.18 0.83 -0.75 4.32 4.02 3iduA1 LYS 485 HB2 -0.75 0.06 -0.23 -0.04 1.87 0.90 3iduA1 LYS 485 HB3 -0.78 -0.06 -0.03 -0.04 1.79 0.88 3iduA1 LYS 485 HG2 -1.70 0.05 -0.06 -0.04 1.46 -0.29 3iduA1 LYS 485 HG3 -0.74 0.02 0.14 -0.04 1.46 0.84 3iduA1 LYS 485 HD2 -0.29 -0.02 0.02 -0.04 1.69 1.36 3iduA1 LYS 485 HD3 -0.43 -0.02 -0.06 -0.04 1.68 1.13 3iduA1 LYS 485 HE2 -0.84 0.00 0.02 -0.04 2.99 2.13 3iduA1 LYS 485 HE3 -0.37 -0.02 0.07 -0.04 2.99 2.62 3iduA1 ASN 486 H -0.64 0.26 0.23 -0.55 8.53 7.84 3iduA1 ASN 486 HA -0.15 0.27 1.12 -0.75 4.76 5.25 3iduA1 ASN 486 HB2 -0.10 0.04 0.08 -0.04 2.88 2.86 3iduA1 ASN 486 HB3 -0.18 -0.02 -0.02 -0.04 2.79 2.53 3iduA1 ASN 486 HD21 -0.17 0.03 -0.05 -0.04 7.03 6.80 3iduA1 ASN 486 HD22 -0.18 -0.01 -0.12 -0.04 7.74 7.39 3iduA1 TRP 487 H 0.28 0.71 0.44 -0.55 7.97 8.86 3iduA1 TRP 487 HA -0.04 0.18 0.87 -0.75 4.62 4.87 3iduA1 TRP 487 HB2 -0.03 -0.06 0.01 -0.04 3.23 3.12 3iduA1 TRP 487 HB3 -0.02 0.03 -0.04 -0.04 3.23 3.16 3iduA1 TRP 487 HD1 -0.01 0.01 0.03 -0.04 7.22 7.21 3iduA1 TRP 487 HE1 0.03 0.04 0.03 -0.04 10.20 10.26 3iduA1 TRP 487 HE3 -0.08 0.10 -0.33 -0.04 7.59 7.24 3iduA1 TRP 487 HZ2 0.17 0.27 -0.24 -0.04 7.44 7.60 3iduA1 TRP 487 HZ3 -0.18 -0.03 -0.30 -0.04 7.13 6.57 3iduA1 TRP 487 HH2 -0.20 -0.00 -0.25 -0.04 7.19 6.70 3iduA1 THR 488 H 0.18 0.29 0.16 -0.55 8.28 8.36 3iduA1 THR 488 HA 0.08 0.20 0.94 -0.75 4.39 4.86 3iduA1 THR 488 HB 0.05 -0.01 0.18 -0.04 4.32 4.50 3iduA1 THR 488 HG23 0.03 0.00 -0.11 -0.04 1.22 1.11 3iduA1 VAL 489 H 0.06 0.58 0.29 -0.55 8.24 8.61 3iduA1 VAL 489 HA 0.04 0.25 1.11 -0.75 4.13 4.78 3iduA1 VAL 489 HB -0.01 0.08 0.06 -0.04 2.12 2.21 3iduA1 VAL 489 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 3iduA1 VAL 489 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.64 3iduA1 SER 490 H 0.01 0.20 0.19 -0.55 8.46 8.32 3iduA1 SER 490 HA 0.01 0.27 0.71 -0.75 4.49 4.72 3iduA1 SER 490 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 3iduA1 SER 490 HB3 0.01 0.19 0.04 -0.04 3.93 4.13 3iduA1 LEU 491 H 0.01 0.59 0.13 -0.55 8.37 8.55 3iduA1 LEU 491 HA -0.00 0.09 0.67 -0.75 4.35 4.36 3iduA1 LEU 491 HB2 0.01 -0.08 -0.04 -0.04 1.64 1.49 3iduA1 LEU 491 HB3 0.00 0.13 -0.10 -0.04 1.64 1.64 3iduA1 LEU 491 HG -0.01 -0.04 -0.68 -0.04 1.64 0.87 3iduA1 LEU 491 HD13 -0.01 -0.03 -0.38 -0.04 0.93 0.47 3iduA1 LEU 491 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.67 3iduA1 GLY 492 H 0.00 0.12 0.02 -0.55 8.43 8.03 3iduA1 GLY 492 HA2 0.01 -0.01 0.49 -0.51 4.01 3.98 3iduA1 GLY 492 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 3iduA1 PRO 493 HA 0.05 0.14 0.26 -0.51 4.44 4.37 3iduA1 PRO 493 HB2 0.05 0.08 -0.04 -0.04 2.28 2.33 3iduA1 PRO 493 HB3 0.05 -0.05 -0.46 -0.04 2.02 1.52 3iduA1 PRO 493 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 3iduA1 PRO 493 HG3 0.00 0.07 0.00 -0.04 2.03 2.07 3iduA1 PRO 493 HD2 0.01 0.03 0.15 -0.04 3.68 3.82 3iduA1 PRO 493 HD3 0.02 0.01 0.01 -0.04 3.65 3.65 3iduA1 LYS 494 H 0.05 0.34 0.15 -0.55 8.42 8.41 3iduA1 LYS 494 HA 0.03 0.17 0.44 -0.75 4.32 4.20 3iduA1 LYS 494 HB2 0.03 0.07 -0.21 -0.04 1.87 1.72 3iduA1 LYS 494 HB3 0.01 -0.07 0.19 -0.04 1.79 1.89 3iduA1 LYS 494 HG2 0.08 0.08 0.01 -0.04 1.46 1.59 3iduA1 LYS 494 HG3 0.13 0.01 -0.19 -0.04 1.46 1.36 3iduA1 LYS 494 HD2 0.07 -0.05 -0.07 -0.04 1.69 1.60 3iduA1 LYS 494 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 3iduA1 LYS 494 HE2 0.21 0.05 -0.01 -0.04 2.99 3.20 3iduA1 LYS 494 HE3 0.47 -0.01 -0.05 -0.04 2.99 3.36 3iduA1 GLU 495 H 0.01 0.30 -0.25 -0.55 8.60 8.12 3iduA1 GLU 495 HA -0.00 0.17 0.88 -0.75 4.29 4.59 3iduA1 GLU 495 HB2 0.00 0.03 -0.17 -0.04 2.09 1.92 3iduA1 GLU 495 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.88 3iduA1 GLU 495 HG2 -0.01 0.08 -0.11 -0.04 2.34 2.25 3iduA1 GLU 495 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 3iduA1 GLU 496 H -0.01 0.24 0.20 -0.55 8.60 8.48 3iduA1 GLU 496 HA -0.02 0.30 1.05 -0.75 4.29 4.87 3iduA1 GLU 496 HB2 0.00 0.02 -0.17 -0.04 2.09 1.89 3iduA1 GLU 496 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 3iduA1 GLU 496 HG2 -0.03 -0.02 -0.33 -0.04 2.34 1.92 3iduA1 GLU 496 HG3 0.02 0.06 -0.22 -0.04 2.34 2.16 3iduA1 LYS 497 H -0.06 0.74 0.36 -0.55 8.42 8.90 3iduA1 LYS 497 HA -0.08 0.14 0.88 -0.75 4.32 4.51 3iduA1 LYS 497 HB2 -0.09 -0.00 0.05 -0.04 1.87 1.79 3iduA1 LYS 497 HB3 -0.10 -0.00 -0.02 -0.04 1.79 1.62 3iduA1 LYS 497 HG2 -0.04 0.02 0.06 -0.04 1.46 1.45 3iduA1 LYS 497 HG3 -0.04 -0.03 -0.35 -0.04 1.46 1.00 3iduA1 LYS 497 HD2 -0.03 0.06 0.01 -0.04 1.69 1.68 3iduA1 LYS 497 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 3iduA1 LYS 497 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 3iduA1 LYS 497 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 3iduA1 VAL 498 H -0.14 0.20 0.14 -0.55 8.24 7.88 3iduA1 VAL 498 HA -0.37 0.26 1.01 -0.75 4.13 4.28 3iduA1 VAL 498 HB -0.18 -0.02 0.12 -0.04 2.12 2.01 3iduA1 VAL 498 HG13 -0.32 -0.00 -0.20 -0.04 0.97 0.41 3iduA1 VAL 498 HG23 -0.41 -0.00 -0.14 -0.04 0.95 0.35 3iduA1 LEU 499 H -0.29 0.83 0.36 -0.55 8.37 8.72 3iduA1 LEU 499 HA -0.20 0.11 0.81 -0.75 4.35 4.32 3iduA1 LEU 499 HB2 -0.82 -0.05 0.09 -0.04 1.64 0.81 3iduA1 LEU 499 HB3 -1.37 0.03 0.02 -0.04 1.64 0.27 3iduA1 LEU 499 HG -0.44 0.08 -0.09 -0.04 1.64 1.15 3iduA1 LEU 499 HD13 -1.10 -0.02 -0.11 -0.04 0.93 -0.34 3iduA1 LEU 499 HD23 -0.33 0.01 -0.16 -0.04 0.89 0.37 3iduA1 THR 500 H 0.15 0.18 0.20 -0.55 8.28 8.27 3iduA1 THR 500 HA 0.10 0.33 1.21 -0.75 4.39 5.28 3iduA1 THR 500 HB 0.05 0.03 0.07 -0.04 4.32 4.43 3iduA1 THR 500 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.97 3iduA1 PHE 501 H -0.02 0.53 0.26 -0.55 8.34 8.56 3iduA1 PHE 501 HA 0.23 0.05 0.53 -0.75 4.62 4.68 3iduA1 PHE 501 HB2 0.29 0.05 0.03 -0.04 3.15 3.48 3iduA1 PHE 501 HB3 0.54 0.07 -0.21 -0.04 3.06 3.42 3iduA1 PHE 501 HD2 0.37 0.07 -0.42 -0.04 7.28 7.26 3iduA1 PHE 501 HE2 -0.11 0.01 -0.27 -0.04 7.38 6.96 3iduA1 PHE 501 HZ -0.31 0.02 -0.20 -0.04 7.32 6.79 3iduA1 ASN 502 H 0.31 0.14 0.17 -0.55 8.53 8.60 3iduA1 ASN 502 HA 0.15 0.31 1.05 -0.75 4.76 5.51 3iduA1 ASN 502 HB2 0.18 -0.02 0.05 -0.04 2.88 3.05 3iduA1 ASN 502 HB3 0.13 -0.00 0.02 -0.04 2.79 2.90 3iduA1 ASN 502 HD21 0.06 0.01 -0.05 -0.04 7.03 7.01 3iduA1 ASN 502 HD22 0.09 0.01 -0.02 -0.04 7.74 7.77 3iduA1 TRP 503 H 0.31 0.66 0.33 -0.55 7.97 8.72 3iduA1 TRP 503 HA 0.15 0.09 0.74 -0.75 4.62 4.84 3iduA1 TRP 503 HB2 0.12 0.04 -0.25 -0.04 3.23 3.09 3iduA1 TRP 503 HB3 0.14 0.02 0.01 -0.04 3.23 3.35 3iduA1 TRP 503 HD1 -0.14 -0.00 -0.07 -0.04 7.22 6.97 3iduA1 TRP 503 HE1 -0.22 -0.02 -0.14 -0.04 10.20 9.78 3iduA1 TRP 503 HE3 -0.01 0.01 -0.15 -0.04 7.59 7.40 3iduA1 TRP 503 HZ2 -0.70 -0.02 -0.09 -0.04 7.44 6.58 3iduA1 TRP 503 HZ3 -0.04 0.04 -0.17 -0.04 7.13 6.92 3iduA1 TRP 503 HH2 -0.64 0.07 -0.13 -0.04 7.19 6.46 3iduA1 THR 504 H 0.11 0.19 -0.01 -0.55 8.28 8.02 3iduA1 THR 504 HA -0.28 0.43 0.82 -0.75 4.39 4.62 3iduA1 THR 504 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 3iduA1 THR 504 HG23 -0.09 0.01 -0.37 -0.04 1.22 0.74 3iduA1 PRO 505 HA -0.55 0.01 0.40 -0.51 4.44 3.79 3iduA1 PRO 505 HB2 -0.48 -0.06 -0.13 -0.04 2.28 1.58 3iduA1 PRO 505 HB3 -0.74 0.11 0.01 -0.04 2.02 1.36 3iduA1 PRO 505 HG2 -1.02 0.05 -0.12 -0.04 2.03 0.90 3iduA1 PRO 505 HG3 -3.35 0.02 -0.11 -0.04 2.03 -1.44 3iduA1 PRO 505 HD2 -0.54 0.22 0.19 -0.04 3.68 3.50 3iduA1 PRO 505 HD3 -1.01 0.39 -0.17 -0.04 3.65 2.82 3iduA1 THR 506 H -0.08 0.08 0.22 -0.55 8.28 7.95 3iduA1 THR 506 HA -0.06 0.17 0.90 -0.75 4.39 4.65 3iduA1 THR 506 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 3iduA1 THR 506 HG23 0.01 0.03 -0.02 -0.04 1.22 1.19 3iduA1 GLN 507 H 0.01 0.07 0.15 -0.55 8.47 8.16 3iduA1 GLN 507 HA 0.05 0.17 0.86 -0.75 4.36 4.69 3iduA1 GLN 507 HB2 0.22 -0.01 0.03 -0.04 2.15 2.34 3iduA1 GLN 507 HB3 0.12 0.09 0.08 -0.04 2.02 2.28 3iduA1 GLN 507 HG2 0.07 -0.10 -0.33 -0.04 2.40 2.00 3iduA1 GLN 507 HG3 0.09 0.02 -0.04 -0.04 2.39 2.42 3iduA1 GLN 507 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 3iduA1 GLN 507 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 3iduA1 GLU 508 H 0.08 0.09 0.12 -0.55 8.60 8.34 3iduA1 GLU 508 HA 0.14 0.13 0.56 -0.75 4.29 4.36 3iduA1 GLU 508 HB2 0.06 0.22 0.20 -0.04 2.09 2.54 3iduA1 GLU 508 HB3 0.04 -0.13 0.01 -0.04 1.99 1.88 3iduA1 GLU 508 HG2 0.04 -0.05 0.07 -0.04 2.34 2.36 3iduA1 GLU 508 HG3 0.05 0.04 -0.21 -0.04 2.34 2.17 3iduA1 GLY 509 H 0.14 0.63 0.30 -0.55 8.43 8.96 3iduA1 GLY 509 HA2 0.00 0.01 0.25 -0.51 4.01 3.77 3iduA1 GLY 509 HA3 -0.10 0.22 0.77 -0.51 4.01 4.40 3iduA1 TYR 511 HA 0.07 -0.13 0.30 -0.75 4.56 4.05 3iduA1 TYR 511 HB2 0.30 0.06 0.07 -0.04 3.06 3.46 3iduA1 TYR 511 HB3 0.07 -0.08 -0.09 -0.04 2.98 2.84 3iduA1 TYR 511 HD2 0.17 0.07 -0.34 -0.04 7.15 7.01 3iduA1 TYR 511 HE2 0.13 -0.00 -0.21 -0.04 6.85 6.72 3iduA1 ARG 512 H 0.10 0.06 0.17 -0.55 8.46 8.24 3iduA1 ARG 512 HA 0.09 0.24 1.02 -0.75 4.34 4.93 3iduA1 ARG 512 HB2 0.03 0.05 0.00 -0.04 1.90 1.94 3iduA1 ARG 512 HB3 0.02 -0.11 0.16 -0.04 1.80 1.84 3iduA1 ARG 512 HG2 0.03 -0.03 -0.38 -0.04 1.67 1.24 3iduA1 ARG 512 HG3 0.04 0.03 -0.10 -0.04 1.67 1.59 3iduA1 ARG 512 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 3iduA1 ARG 512 HD3 0.00 0.02 -0.09 -0.04 3.22 3.11 3iduA1 ILE 513 H 0.11 1.06 0.40 -0.55 8.25 9.28 3iduA1 ILE 513 HA -0.08 0.23 1.03 -0.75 4.18 4.61 3iduA1 ILE 513 HB 0.10 0.03 0.13 -0.04 1.89 2.11 3iduA1 ILE 513 HG12 -0.36 -0.01 -0.13 -0.04 1.49 0.94 3iduA1 ILE 513 HG13 -0.43 -0.02 -0.08 -0.04 1.21 0.64 3iduA1 ILE 513 HG23 -0.08 -0.01 -0.19 -0.04 0.93 0.61 3iduA1 ILE 513 HD13 0.02 -0.05 -0.28 -0.04 0.88 0.53 3iduA1 ASN 514 H 0.05 0.59 0.35 -0.55 8.53 8.97 3iduA1 ASN 514 HA 0.08 0.42 1.09 -0.75 4.76 5.59 3iduA1 ASN 514 HB2 0.10 -0.13 0.03 -0.04 2.88 2.84 3iduA1 ASN 514 HB3 0.08 0.04 -0.04 -0.04 2.79 2.82 3iduA1 ASN 514 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.86 3iduA1 ASN 514 HD22 0.04 0.40 0.14 -0.04 7.74 8.28 3iduA1 ALA 515 H 0.09 0.50 0.30 -0.55 8.40 8.75 3iduA1 ALA 515 HA 0.10 0.36 1.07 -0.75 4.34 5.11 3iduA1 ALA 515 HB3 0.05 -0.02 -0.09 -0.04 1.41 1.31 3iduA1 THR 516 H 0.12 0.58 0.38 -0.55 8.28 8.81 3iduA1 THR 516 HA 0.07 0.44 1.14 -0.75 4.39 5.28 3iduA1 THR 516 HB 0.09 0.07 0.06 -0.04 4.32 4.50 3iduA1 THR 516 HG23 0.16 0.00 -0.23 -0.04 1.22 1.11 3iduA1 VAL 517 H 0.05 0.63 0.27 -0.55 8.24 8.64 3iduA1 VAL 517 HA 0.05 0.29 1.03 -0.75 4.13 4.74 3iduA1 VAL 517 HB 0.01 0.01 -0.18 -0.04 2.12 1.92 3iduA1 VAL 517 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 3iduA1 VAL 517 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 3iduA1 ASP 518 H 0.04 0.50 0.27 -0.55 8.40 8.66 3iduA1 ASP 518 HA 0.03 -0.09 0.44 -0.75 4.63 4.26 3iduA1 ASP 518 HB2 0.03 0.03 0.04 -0.04 2.71 2.76 3iduA1 ASP 518 HB3 0.03 0.24 0.13 -0.04 2.70 3.07 3iduA1 GLU 519 H 0.05 0.14 -0.19 -0.55 8.60 8.06 3iduA1 GLU 519 HA 0.04 0.20 0.34 -0.75 4.29 4.11 3iduA1 GLU 519 HB2 0.09 -0.02 -0.05 -0.04 2.09 2.06 3iduA1 GLU 519 HB3 0.07 -0.01 -0.07 -0.04 1.99 1.94 3iduA1 GLU 519 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 3iduA1 GLU 519 HG3 0.05 0.04 -0.00 -0.04 2.34 2.39 3iduA1 GLU 520 H 0.03 -0.03 -0.28 -0.55 8.60 7.78 3iduA1 GLU 520 HA 0.02 0.17 0.46 -0.75 4.29 4.19 3iduA1 GLU 520 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 3iduA1 GLU 520 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 3iduA1 GLU 520 HG2 0.03 -0.09 -0.19 -0.04 2.34 2.05 3iduA1 GLU 520 HG3 0.02 0.06 -0.07 -0.04 2.34 2.31 3iduA1 ASN 521 H 0.02 0.39 -0.69 -0.55 8.53 7.71 3iduA1 ASN 521 HA 0.02 0.03 0.39 -0.75 4.76 4.45 3iduA1 ASN 521 HB2 0.01 0.08 0.01 -0.04 2.88 2.94 3iduA1 ASN 521 HB3 0.01 0.07 -0.01 -0.04 2.79 2.82 3iduA1 ASN 521 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 3iduA1 ASN 521 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 3iduA1 THR 522 H 0.02 -0.00 -0.05 -0.55 8.28 7.70 3iduA1 THR 522 HA 0.02 0.25 0.77 -0.75 4.39 4.68 3iduA1 THR 522 HB 0.02 0.02 0.12 -0.04 4.32 4.44 3iduA1 THR 522 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 3iduA1 VAL 523 H 0.03 0.06 -0.09 -0.55 8.24 7.69 3iduA1 VAL 523 HA 0.04 0.22 0.95 -0.75 4.13 4.58 3iduA1 VAL 523 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 3iduA1 VAL 523 HG13 0.05 0.03 -0.20 -0.04 0.97 0.81 3iduA1 VAL 523 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.81 3iduA1 VAL 524 H 0.06 0.17 0.07 -0.55 8.24 8.00 3iduA1 VAL 524 HA 0.04 0.06 0.54 -0.75 4.13 4.01 3iduA1 VAL 524 HB 0.14 -0.01 0.16 -0.04 2.12 2.38 3iduA1 VAL 524 HG13 0.12 0.01 -0.12 -0.04 0.97 0.93 3iduA1 VAL 524 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 3iduA1 GLU 525 H 0.01 0.14 0.15 -0.55 8.60 8.35 3iduA1 GLU 525 HA 0.09 0.36 0.95 -0.75 4.29 4.93 3iduA1 GLU 525 HB2 -0.00 0.01 -0.12 -0.04 2.09 1.94 3iduA1 GLU 525 HB3 0.02 -0.09 0.18 -0.04 1.99 2.06 3iduA1 GLU 525 HG2 0.05 -0.08 -0.31 -0.04 2.34 1.96 3iduA1 GLU 525 HG3 0.04 0.13 -0.49 -0.04 2.34 1.98 3iduA1 LEU 526 H 0.00 0.45 0.24 -0.55 8.37 8.52 3iduA1 LEU 526 HA -0.26 0.07 0.41 -0.75 4.35 3.81 3iduA1 LEU 526 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.57 3iduA1 LEU 526 HB3 -0.07 0.01 0.03 -0.04 1.64 1.58 3iduA1 LEU 526 HG 0.08 0.13 -0.16 -0.04 1.64 1.65 3iduA1 LEU 526 HD13 0.02 0.01 -0.14 -0.04 0.93 0.77 3iduA1 LEU 526 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 3iduA1 ASN 527 H -0.03 0.14 -0.21 -0.55 8.53 7.88 3iduA1 ASN 527 HA -0.04 0.11 0.66 -0.75 4.76 4.74 3iduA1 ASN 527 HB2 -0.03 0.14 -0.25 -0.04 2.88 2.70 3iduA1 ASN 527 HB3 -0.01 0.03 0.00 -0.04 2.79 2.77 3iduA1 ASN 527 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 3iduA1 ASN 527 HD22 -0.01 0.08 -0.07 -0.04 7.74 7.71 3iduA1 GLU 528 H -0.02 0.21 0.13 -0.55 8.60 8.37 3iduA1 GLU 528 HA -0.00 0.23 0.87 -0.75 4.29 4.64 3iduA1 GLU 528 HB2 -0.01 0.02 0.05 -0.04 2.09 2.10 3iduA1 GLU 528 HB3 -0.00 0.06 0.18 -0.04 1.99 2.19 3iduA1 GLU 528 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 3iduA1 GLU 528 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 3iduA1 ASN 529 H -0.01 0.05 -0.04 -0.55 8.53 7.99 3iduA1 ASN 529 HA -0.00 0.24 0.86 -0.75 4.76 5.10 3iduA1 ASN 529 HB2 -0.01 0.03 0.08 -0.04 2.88 2.94 3iduA1 ASN 529 HB3 -0.01 0.05 0.19 -0.04 2.79 2.98 3iduA1 ASN 529 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.95 3iduA1 ASN 529 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 3iduA1 ASN 530 H 0.00 0.16 -0.35 -0.55 8.53 7.80 3iduA1 ASN 530 HA 0.01 0.25 0.90 -0.75 4.76 5.16 3iduA1 ASN 530 HB2 0.01 0.05 0.22 -0.04 2.88 3.12 3iduA1 ASN 530 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.72 3iduA1 ASN 530 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 3iduA1 ASN 530 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 3iduA1 ASN 531 H 0.01 0.16 -0.27 -0.55 8.53 7.89 3iduA1 ASN 531 HA 0.02 0.15 0.68 -0.75 4.76 4.87 3iduA1 ASN 531 HB2 0.02 0.09 0.08 -0.04 2.88 3.03 3iduA1 ASN 531 HB3 0.03 0.07 0.23 -0.04 2.79 3.08 3iduA1 ASN 531 HD21 0.02 -0.11 0.04 -0.04 7.03 6.94 3iduA1 ASN 531 HD22 0.02 0.33 0.06 -0.04 7.74 8.12 3iduA1 VAL 532 H 0.02 0.17 -0.26 -0.55 8.24 7.63 3iduA1 VAL 532 HA 0.04 0.32 1.15 -0.75 4.13 4.89 3iduA1 VAL 532 HB 0.02 -0.01 0.03 -0.04 2.12 2.11 3iduA1 VAL 532 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 3iduA1 VAL 532 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.72 3iduA1 ALA 533 H 0.06 0.65 0.35 -0.55 8.40 8.91 3iduA1 ALA 533 HA 0.06 0.20 0.93 -0.75 4.34 4.78 3iduA1 ALA 533 HB3 0.08 0.02 -0.13 -0.04 1.41 1.34 3iduA1 THR 534 H 0.08 0.27 0.22 -0.55 8.28 8.30 3iduA1 THR 534 HA 0.08 0.28 1.01 -0.75 4.39 5.01 3iduA1 THR 534 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 3iduA1 THR 534 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.10 3iduA1 PHE 535 H 0.17 0.71 0.29 -0.55 8.34 8.96 3iduA1 PHE 535 HA 0.05 0.10 0.82 -0.75 4.62 4.84 3iduA1 PHE 535 HB2 0.07 -0.05 -0.24 -0.04 3.15 2.89 3iduA1 PHE 535 HB3 0.06 -0.05 0.01 -0.04 3.06 3.03 3iduA1 PHE 535 HD2 0.11 -0.01 -0.27 -0.04 7.28 7.07 3iduA1 PHE 535 HE2 0.17 0.04 -0.15 -0.04 7.38 7.40 3iduA1 PHE 535 HZ 0.12 0.11 -0.06 -0.04 7.32 7.44 3iduA1 ASP 536 H -0.29 0.15 0.17 -0.55 8.40 7.89 3iduA1 ASP 536 HA 0.11 0.23 1.05 -0.75 4.63 5.27 3iduA1 ASP 536 HB2 -0.08 -0.05 0.15 -0.04 2.71 2.69 3iduA1 ASP 536 HB3 0.02 0.10 0.01 -0.04 2.70 2.78 3iduA1 VAL 537 H 0.24 0.88 0.39 -0.55 8.24 9.20 3iduA1 VAL 537 HA 0.29 0.23 0.98 -0.75 4.13 4.87 3iduA1 VAL 537 HB 0.47 -0.04 0.01 -0.04 2.12 2.52 3iduA1 VAL 537 HG13 0.44 -0.03 -0.38 -0.04 0.97 0.96 3iduA1 VAL 537 HG23 0.53 0.01 -0.29 -0.04 0.95 1.16 3iduA1 SER 538 H 0.18 0.65 0.23 -0.55 8.46 8.97 3iduA1 SER 538 HA 0.18 0.30 0.88 -0.75 4.49 5.10 3iduA1 SER 538 HB2 0.08 -0.00 0.03 -0.04 3.95 4.02 3iduA1 SER 538 HB3 0.09 -0.04 0.26 -0.04 3.93 4.20 3iduA1 VAL 539 H 0.27 0.74 0.32 -0.55 8.24 9.02 3iduA1 VAL 539 HA 0.03 0.34 0.81 -0.75 4.13 4.56 3iduA1 VAL 539 HB 0.29 -0.05 0.21 -0.04 2.12 2.52 3iduA1 VAL 539 HG13 -0.09 -0.02 -0.31 -0.04 0.97 0.51 3iduA1 VAL 539 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.68 3iduA1 VAL 540 H 0.01 0.74 0.32 -0.55 8.24 8.76 3iduA1 VAL 540 HA 0.03 0.19 0.82 -0.75 4.13 4.42 3iduA1 VAL 540 HB 0.01 0.02 0.03 -0.04 2.12 2.15 3iduA1 VAL 540 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 3iduA1 VAL 540 HG23 0.04 0.05 -0.26 -0.04 0.95 0.73