============================================================================= 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. PHE 12 1.000 -3.159 2.108 7.279 -99.200 -91.000 PHE 29 1.000 -3.071 -3.420 -3.345 -99.200 -91.000 PHE 32 1.000 -5.735 -1.522 -9.192 -99.200 -91.000 TRP 39 1.040 7.827 -3.265 5.195 -99.200 -91.000 TRP6 39 1.020 8.304 -3.603 2.909 -99.200 -91.000 HIS 41 0.900 7.533 0.544 13.512 -99.200 -91.000 TYR 48 0.840 13.735 -12.213 2.856 -99.200 -91.000 PHE 49 1.000 9.669 -13.412 5.255 -99.200 -91.000 TYR 54 0.840 1.808 -2.690 10.917 -99.200 -91.000 PHE 56 1.000 1.736 3.918 5.822 -99.200 -91.000 PHE 59 1.000 -1.310 2.370 -6.298 -99.200 -91.000 TYR 80 0.840 -13.509 -2.356 4.171 -99.200 -91.000 TRP 98 1.040 -0.814 9.004 5.489 -99.200 -91.000 TRP6 98 1.020 -1.325 8.051 7.586 -99.200 -91.000 PHE 105 1.000 -13.077 26.296 6.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnlA13 GLY 419 HA2 0.01 -0.05 0.18 -0.51 4.01 3.63 2dnlA13 GLY 419 HA3 0.01 -0.00 0.09 -0.51 4.01 3.60 2dnlA13 SER 420 H 0.01 0.12 0.04 -0.55 8.46 8.07 2dnlA13 SER 420 HA 0.01 0.15 0.76 -0.75 4.49 4.66 2dnlA13 SER 420 HB2 0.01 -0.03 0.21 -0.04 3.95 4.09 2dnlA13 SER 420 HB3 0.01 0.08 0.04 -0.04 3.93 4.01 2dnlA13 SER 421 H 0.00 0.29 -0.00 -0.55 8.46 8.20 2dnlA13 SER 421 HA 0.00 0.09 0.73 -0.75 4.49 4.56 2dnlA13 SER 421 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2dnlA13 SER 421 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 2dnlA13 GLY 422 H 0.00 0.20 0.07 -0.55 8.43 8.15 2dnlA13 GLY 422 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2dnlA13 GLY 422 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 2dnlA13 SER 423 H -0.01 0.16 0.17 -0.55 8.46 8.24 2dnlA13 SER 423 HA -0.00 0.13 0.80 -0.75 4.49 4.67 2dnlA13 SER 423 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.94 2dnlA13 SER 423 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.90 2dnlA13 SER 424 H -0.00 0.21 0.02 -0.55 8.46 8.14 2dnlA13 SER 424 HA -0.02 0.13 0.98 -0.75 4.49 4.83 2dnlA13 SER 424 HB2 -0.01 0.03 -0.09 -0.04 3.95 3.84 2dnlA13 SER 424 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 2dnlA13 GLY 425 H -0.02 0.14 0.09 -0.55 8.43 8.09 2dnlA13 GLY 425 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 2dnlA13 GLY 425 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 2dnlA13 SER 426 H 0.04 0.26 0.19 -0.55 8.46 8.40 2dnlA13 SER 426 HA 0.05 0.14 0.79 -0.75 4.49 4.72 2dnlA13 SER 426 HB2 0.08 -0.14 -0.08 -0.04 3.95 3.77 2dnlA13 SER 426 HB3 0.15 0.29 0.11 -0.04 3.93 4.43 2dnlA13 ARG 427 H 0.09 0.07 0.18 -0.55 8.46 8.25 2dnlA13 ARG 427 HA 0.09 0.12 0.59 -0.75 4.34 4.39 2dnlA13 ARG 427 HB2 0.10 -0.08 0.08 -0.04 1.90 1.96 2dnlA13 ARG 427 HB3 0.15 0.15 -0.00 -0.04 1.80 2.06 2dnlA13 ARG 427 HG2 0.06 -0.05 -0.10 -0.04 1.67 1.54 2dnlA13 ARG 427 HG3 0.06 -0.07 0.02 -0.04 1.67 1.63 2dnlA13 ARG 427 HD2 0.08 0.15 -0.09 -0.04 3.22 3.33 2dnlA13 ARG 427 HD3 0.09 -0.05 -0.75 -0.04 3.22 2.47 2dnlA13 LYS 428 H 0.15 -0.06 0.01 -0.55 8.42 7.96 2dnlA13 LYS 428 HA 0.16 0.22 0.55 -0.75 4.32 4.49 2dnlA13 LYS 428 HB2 0.15 -0.07 0.08 -0.04 1.87 1.98 2dnlA13 LYS 428 HB3 0.30 0.11 0.02 -0.04 1.79 2.18 2dnlA13 LYS 428 HG2 0.34 -0.03 -0.18 -0.04 1.46 1.55 2dnlA13 LYS 428 HG3 0.18 0.01 -0.11 -0.04 1.46 1.50 2dnlA13 LYS 428 HD2 -0.05 0.00 -0.08 -0.04 1.69 1.52 2dnlA13 LYS 428 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2dnlA13 LYS 428 HE2 0.12 0.03 -0.11 -0.04 2.99 2.99 2dnlA13 LYS 428 HE3 -0.42 -0.01 -0.09 -0.04 2.99 2.42 2dnlA13 VAL 429 H 0.15 0.51 0.43 -0.55 8.24 8.79 2dnlA13 VAL 429 HA 0.18 0.01 0.98 -0.75 4.13 4.54 2dnlA13 VAL 429 HB 0.10 -0.06 0.14 -0.04 2.12 2.26 2dnlA13 VAL 429 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 2dnlA13 VAL 429 HG23 0.20 0.06 -0.19 -0.04 0.95 0.98 2dnlA13 PHE 430 H 0.19 0.35 -0.00 -0.55 8.34 8.33 2dnlA13 PHE 430 HA -0.53 0.20 0.99 -0.75 4.62 4.53 2dnlA13 PHE 430 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 2dnlA13 PHE 430 HB3 0.06 0.14 0.33 -0.04 3.06 3.55 2dnlA13 PHE 430 HD2 -0.52 0.03 0.01 -0.04 7.28 6.77 2dnlA13 PHE 430 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2dnlA13 PHE 430 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 2dnlA13 VAL 431 H -0.36 0.65 0.35 -0.55 8.24 8.33 2dnlA13 VAL 431 HA -0.34 0.45 0.98 -0.75 4.13 4.46 2dnlA13 VAL 431 HB -0.22 -0.09 0.04 -0.04 2.12 1.81 2dnlA13 VAL 431 HG13 -0.08 -0.00 -0.29 -0.04 0.97 0.55 2dnlA13 VAL 431 HG23 -0.37 -0.02 -0.29 -0.04 0.95 0.24 2dnlA13 GLY 432 H -0.37 0.50 0.27 -0.55 8.43 8.29 2dnlA13 GLY 432 HA2 -0.17 0.18 1.03 -0.51 4.01 4.54 2dnlA13 GLY 432 HA3 -0.27 0.03 0.37 -0.51 4.01 3.62 2dnlA13 GLY 433 H 0.03 0.63 0.26 -0.55 8.43 8.80 2dnlA13 GLY 433 HA2 0.03 0.05 0.33 -0.51 4.01 3.90 2dnlA13 GLY 433 HA3 0.02 0.10 0.57 -0.51 4.01 4.18 2dnlA13 LEU 434 H -0.03 -0.06 -0.09 -0.55 8.37 7.64 2dnlA13 LEU 434 HA -0.01 0.16 0.50 -0.75 4.35 4.24 2dnlA13 LEU 434 HB2 -0.10 -0.14 -0.04 -0.04 1.64 1.32 2dnlA13 LEU 434 HB3 -0.08 0.10 -0.09 -0.04 1.64 1.53 2dnlA13 LEU 434 HG -0.06 -0.03 -0.43 -0.04 1.64 1.07 2dnlA13 LEU 434 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 2dnlA13 LEU 434 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 2dnlA13 PRO 435 HA -0.02 0.10 0.34 -0.51 4.44 4.36 2dnlA13 PRO 435 HB2 -0.02 -0.11 -0.06 -0.04 2.28 2.05 2dnlA13 PRO 435 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 2dnlA13 PRO 435 HG2 0.00 -0.02 0.01 -0.04 2.03 1.98 2dnlA13 PRO 435 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 2dnlA13 PRO 435 HD2 -0.01 0.04 0.12 -0.04 3.68 3.78 2dnlA13 PRO 435 HD3 0.01 0.26 0.20 -0.04 3.65 4.08 2dnlA13 PRO 436 HA -0.07 0.30 0.49 -0.51 4.44 4.65 2dnlA13 PRO 436 HB2 -0.07 -0.02 0.08 -0.04 2.28 2.24 2dnlA13 PRO 436 HB3 -0.05 0.09 0.13 -0.04 2.02 2.15 2dnlA13 PRO 436 HG2 -0.04 -0.01 -0.03 -0.04 2.03 1.92 2dnlA13 PRO 436 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 2dnlA13 PRO 436 HD2 -0.02 0.01 0.15 -0.04 3.68 3.78 2dnlA13 PRO 436 HD3 -0.02 0.19 0.17 -0.04 3.65 3.94 2dnlA13 ASP 437 H -0.03 0.01 -0.57 -0.55 8.40 7.26 2dnlA13 ASP 437 HA -0.05 0.25 0.72 -0.75 4.63 4.79 2dnlA13 ASP 437 HB2 -0.01 -0.08 0.01 -0.04 2.71 2.59 2dnlA13 ASP 437 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 2dnlA13 ILE 438 H -0.01 0.40 -0.25 -0.55 8.25 7.84 2dnlA13 ILE 438 HA 0.02 0.08 0.93 -0.75 4.18 4.47 2dnlA13 ILE 438 HB -0.01 -0.07 -0.07 -0.04 1.89 1.69 2dnlA13 ILE 438 HG12 -0.05 0.17 -0.20 -0.04 1.49 1.36 2dnlA13 ILE 438 HG13 -0.01 -0.13 0.05 -0.04 1.21 1.09 2dnlA13 ILE 438 HG23 -0.07 0.05 -0.06 -0.04 0.93 0.81 2dnlA13 ILE 438 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 2dnlA13 ASP 439 H 0.00 0.05 0.13 -0.55 8.40 8.03 2dnlA13 ASP 439 HA -0.13 0.33 0.79 -0.75 4.63 4.88 2dnlA13 ASP 439 HB2 -0.04 -0.18 0.02 -0.04 2.71 2.47 2dnlA13 ASP 439 HB3 -0.11 0.10 0.19 -0.04 2.70 2.85 2dnlA13 GLU 440 H -0.14 0.29 0.15 -0.55 8.60 8.35 2dnlA13 GLU 440 HA -0.22 0.11 0.34 -0.75 4.29 3.77 2dnlA13 GLU 440 HB2 0.13 0.12 0.13 -0.04 2.09 2.43 2dnlA13 GLU 440 HB3 0.08 -0.10 0.22 -0.04 1.99 2.16 2dnlA13 GLU 440 HG2 0.14 -0.04 -0.27 -0.04 2.34 2.13 2dnlA13 GLU 440 HG3 0.50 0.08 0.04 -0.04 2.34 2.91 2dnlA13 ASP 441 H 0.01 0.16 0.02 -0.55 8.40 8.04 2dnlA13 ASP 441 HA 0.03 0.06 0.34 -0.75 4.63 4.31 2dnlA13 ASP 441 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 2dnlA13 ASP 441 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 2dnlA13 GLU 442 H -0.01 0.02 -0.44 -0.55 8.60 7.63 2dnlA13 GLU 442 HA 0.02 0.02 0.34 -0.75 4.29 3.91 2dnlA13 GLU 442 HB2 -0.01 0.22 0.11 -0.04 2.09 2.38 2dnlA13 GLU 442 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 2dnlA13 GLU 442 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.25 2dnlA13 GLU 442 HG3 0.01 -0.11 0.13 -0.04 2.34 2.33 2dnlA13 ILE 443 H -0.01 0.51 -0.09 -0.55 8.25 8.11 2dnlA13 ILE 443 HA 0.12 -0.00 0.28 -0.75 4.18 3.82 2dnlA13 ILE 443 HB 0.01 0.07 0.07 -0.04 1.89 1.99 2dnlA13 ILE 443 HG12 -0.03 -0.03 -0.08 -0.04 1.49 1.31 2dnlA13 ILE 443 HG13 -0.07 0.18 -0.00 -0.04 1.21 1.28 2dnlA13 ILE 443 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.71 2dnlA13 ILE 443 HD13 -0.23 -0.02 -0.18 -0.04 0.88 0.41 2dnlA13 THR 444 H 0.06 0.43 -0.31 -0.55 8.28 7.91 2dnlA13 THR 444 HA 0.09 -0.00 0.21 -0.75 4.39 3.93 2dnlA13 THR 444 HB 0.05 0.12 0.15 -0.04 4.32 4.60 2dnlA13 THR 444 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 2dnlA13 ALA 445 H 0.06 0.52 -0.02 -0.55 8.40 8.42 2dnlA13 ALA 445 HA 0.05 -0.04 0.37 -0.75 4.34 3.97 2dnlA13 ALA 445 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2dnlA13 SER 446 H 0.08 0.51 -0.27 -0.55 8.46 8.24 2dnlA13 SER 446 HA -0.06 -0.01 0.40 -0.75 4.49 4.07 2dnlA13 SER 446 HB2 0.21 0.22 0.08 -0.04 3.95 4.42 2dnlA13 SER 446 HB3 -0.19 -0.05 0.00 -0.04 3.93 3.66 2dnlA13 PHE 447 H 0.28 0.47 -0.45 -0.55 8.34 8.09 2dnlA13 PHE 447 HA 0.42 0.13 0.84 -0.75 4.62 5.25 2dnlA13 PHE 447 HB2 0.03 0.03 0.01 -0.04 3.15 3.19 2dnlA13 PHE 447 HB3 0.21 -0.08 0.11 -0.04 3.06 3.26 2dnlA13 PHE 447 HD2 0.12 0.12 -0.09 -0.04 7.28 7.38 2dnlA13 PHE 447 HE2 0.03 -0.02 -0.14 -0.04 7.38 7.22 2dnlA13 PHE 447 HZ 0.03 0.00 -0.17 -0.04 7.32 7.15 2dnlA13 ARG 448 H 0.15 0.37 -0.21 -0.55 8.46 8.21 2dnlA13 ARG 448 HA 0.17 0.29 0.87 -0.75 4.34 4.92 2dnlA13 ARG 448 HB2 0.08 0.00 -0.21 -0.04 1.90 1.74 2dnlA13 ARG 448 HB3 0.06 0.05 0.17 -0.04 1.80 2.04 2dnlA13 ARG 448 HG2 0.04 -0.06 -0.09 -0.04 1.67 1.52 2dnlA13 ARG 448 HG3 0.06 0.01 -0.34 -0.04 1.67 1.36 2dnlA13 ARG 448 HD2 0.08 0.18 0.02 -0.04 3.22 3.46 2dnlA13 ARG 448 HD3 0.05 -0.06 -0.06 -0.04 3.22 3.11 2dnlA13 ARG 449 H 0.02 0.22 0.07 -0.55 8.46 8.22 2dnlA13 ARG 449 HA -0.04 0.02 0.30 -0.75 4.34 3.86 2dnlA13 ARG 449 HB2 -0.24 0.01 0.00 -0.04 1.90 1.63 2dnlA13 ARG 449 HB3 -0.14 0.02 0.12 -0.04 1.80 1.76 2dnlA13 ARG 449 HG2 -0.25 0.03 0.01 -0.04 1.67 1.42 2dnlA13 ARG 449 HG3 -1.07 0.01 -0.12 -0.04 1.67 0.45 2dnlA13 ARG 449 HD2 -0.71 0.03 -0.01 -0.04 3.22 2.50 2dnlA13 ARG 449 HD3 -0.41 -0.03 -0.02 -0.04 3.22 2.72 2dnlA13 PHE 450 H 0.09 0.04 -0.59 -0.55 8.34 7.33 2dnlA13 PHE 450 HA 0.06 0.02 0.32 -0.75 4.62 4.26 2dnlA13 PHE 450 HB2 0.32 0.08 -0.13 -0.04 3.15 3.39 2dnlA13 PHE 450 HB3 0.05 -0.06 -0.07 -0.04 3.06 2.93 2dnlA13 PHE 450 HD2 0.12 -0.03 -0.17 -0.04 7.28 7.15 2dnlA13 PHE 450 HE2 -0.04 0.14 -0.07 -0.04 7.38 7.36 2dnlA13 PHE 450 HZ -0.01 0.03 -0.00 -0.04 7.32 7.29 2dnlA13 GLY 451 H 0.32 0.35 -0.20 -0.55 8.43 8.35 2dnlA13 GLY 451 HA2 0.13 0.03 0.26 -0.51 4.01 3.91 2dnlA13 GLY 451 HA3 0.20 -0.03 0.48 -0.51 4.01 4.15 2dnlA13 PRO 452 HA 0.07 0.08 0.58 -0.51 4.44 4.65 2dnlA13 PRO 452 HB2 0.05 0.03 0.07 -0.04 2.28 2.38 2dnlA13 PRO 452 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 2dnlA13 PRO 452 HG2 0.08 -0.07 0.21 -0.04 2.03 2.21 2dnlA13 PRO 452 HG3 0.06 0.05 0.12 -0.04 2.03 2.22 2dnlA13 PRO 452 HD2 0.13 0.05 0.23 -0.04 3.68 4.05 2dnlA13 PRO 452 HD3 0.09 0.16 0.21 -0.04 3.65 4.06 2dnlA13 LEU 453 H 0.02 0.23 0.27 -0.55 8.37 8.33 2dnlA13 LEU 453 HA -0.05 0.14 0.81 -0.75 4.35 4.49 2dnlA13 LEU 453 HB2 -0.54 -0.12 -0.16 -0.04 1.64 0.78 2dnlA13 LEU 453 HB3 -0.36 0.07 -0.27 -0.04 1.64 1.04 2dnlA13 LEU 453 HG -0.15 -0.11 -0.43 -0.04 1.64 0.91 2dnlA13 LEU 453 HD13 -0.52 0.02 -0.13 -0.04 0.93 0.26 2dnlA13 LEU 453 HD23 0.05 0.04 -0.06 -0.04 0.89 0.88 2dnlA13 VAL 454 H -0.14 0.20 0.03 -0.55 8.24 7.79 2dnlA13 VAL 454 HA -0.01 0.13 0.81 -0.75 4.13 4.31 2dnlA13 VAL 454 HB -0.02 0.06 -0.14 -0.04 2.12 1.99 2dnlA13 VAL 454 HG13 -0.03 0.05 0.03 -0.04 0.97 0.97 2dnlA13 VAL 454 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2dnlA13 VAL 455 H 0.08 0.15 0.07 -0.55 8.24 8.00 2dnlA13 VAL 455 HA 0.10 0.16 0.70 -0.75 4.13 4.34 2dnlA13 VAL 455 HB 0.41 -0.05 0.12 -0.04 2.12 2.56 2dnlA13 VAL 455 HG13 0.23 0.01 -0.15 -0.04 0.97 1.02 2dnlA13 VAL 455 HG23 0.06 -0.00 -0.18 -0.04 0.95 0.79 2dnlA13 ASP 456 H 0.15 0.75 0.32 -0.55 8.40 9.08 2dnlA13 ASP 456 HA -0.38 0.13 0.96 -0.75 4.63 4.60 2dnlA13 ASP 456 HB2 -0.20 -0.02 0.01 -0.04 2.71 2.47 2dnlA13 ASP 456 HB3 -0.13 -0.01 -0.11 -0.04 2.70 2.40 2dnlA13 TRP 457 H -0.61 0.19 0.10 -0.55 7.97 7.11 2dnlA13 TRP 457 HA 0.22 0.04 0.98 -0.75 4.62 5.11 2dnlA13 TRP 457 HB2 0.10 0.23 0.19 -0.04 3.23 3.71 2dnlA13 TRP 457 HB3 0.06 -0.09 0.12 -0.04 3.23 3.28 2dnlA13 TRP 457 HD1 0.05 0.18 -0.18 -0.04 7.22 7.23 2dnlA13 TRP 457 HE1 0.03 0.18 -0.13 -0.04 10.20 10.23 2dnlA13 TRP 457 HE3 0.01 -0.16 -0.33 -0.04 7.59 7.07 2dnlA13 TRP 457 HZ2 0.02 0.06 -0.07 -0.04 7.44 7.40 2dnlA13 TRP 457 HZ3 -0.01 0.04 -0.04 -0.04 7.13 7.09 2dnlA13 TRP 457 HH2 -0.00 -0.08 0.03 -0.04 7.19 7.10 2dnlA13 PRO 458 HA -0.17 0.01 0.48 -0.51 4.44 4.25 2dnlA13 PRO 458 HB2 -0.10 0.02 0.00 -0.04 2.28 2.16 2dnlA13 PRO 458 HB3 -0.16 0.03 0.09 -0.04 2.02 1.95 2dnlA13 PRO 458 HG2 0.71 0.04 0.07 -0.04 2.03 2.81 2dnlA13 PRO 458 HG3 0.49 0.04 0.03 -0.04 2.03 2.54 2dnlA13 PRO 458 HD2 0.61 0.34 0.35 -0.04 3.68 4.94 2dnlA13 PRO 458 HD3 0.61 0.10 0.20 -0.04 3.65 4.52 2dnlA13 HIS 459 H -0.26 0.11 0.18 -0.55 8.41 7.89 2dnlA13 HIS 459 HA 0.02 -0.05 0.34 -0.75 4.63 4.18 2dnlA13 HIS 459 HB2 0.19 0.33 0.09 -0.04 3.26 3.83 2dnlA13 HIS 459 HB3 0.10 -0.04 0.20 -0.04 3.20 3.43 2dnlA13 HIS 459 HD2 0.26 0.07 -0.18 -0.04 6.97 7.07 2dnlA13 HIS 459 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 2dnlA13 LYS 460 H -0.10 0.03 -0.15 -0.55 8.42 7.64 2dnlA13 LYS 460 HA 0.08 0.26 0.47 -0.75 4.32 4.38 2dnlA13 LYS 460 HB2 -0.91 0.12 0.01 -0.04 1.87 1.05 2dnlA13 LYS 460 HB3 -0.37 -0.13 0.11 -0.04 1.79 1.35 2dnlA13 LYS 460 HG2 -0.55 -0.05 -0.05 -0.04 1.46 0.77 2dnlA13 LYS 460 HG3 -0.19 0.02 -0.42 -0.04 1.46 0.83 2dnlA13 LYS 460 HD2 0.12 0.23 0.01 -0.04 1.69 2.01 2dnlA13 LYS 460 HD3 -0.65 -0.07 -0.03 -0.04 1.68 0.89 2dnlA13 LYS 460 HE2 -0.18 -0.08 -0.02 -0.04 2.99 2.68 2dnlA13 LYS 460 HE3 -0.08 -0.03 -0.08 -0.04 2.99 2.76 2dnlA13 ALA 461 H -0.10 -0.02 -0.02 -0.55 8.40 7.72 2dnlA13 ALA 461 HA -0.05 0.10 0.25 -0.75 4.34 3.89 2dnlA13 ALA 461 HB3 -0.04 -0.02 0.05 -0.04 1.41 1.35 2dnlA13 GLU 462 H 0.03 -0.03 -0.25 -0.55 8.60 7.80 2dnlA13 GLU 462 HA 0.03 0.04 0.34 -0.75 4.29 3.95 2dnlA13 GLU 462 HB2 0.09 0.01 0.02 -0.04 2.09 2.17 2dnlA13 GLU 462 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 2dnlA13 GLU 462 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 2dnlA13 GLU 462 HG3 0.03 -0.08 0.02 -0.04 2.34 2.27 2dnlA13 SER 463 H 0.10 0.14 -0.43 -0.55 8.46 7.71 2dnlA13 SER 463 HA 0.08 -0.09 0.49 -0.75 4.49 4.21 2dnlA13 SER 463 HB2 0.14 -0.08 0.16 -0.04 3.95 4.13 2dnlA13 SER 463 HB3 0.20 0.12 0.32 -0.04 3.93 4.53 2dnlA13 LYS 464 H 0.06 0.34 0.38 -0.55 8.42 8.64 2dnlA13 LYS 464 HA 0.07 0.11 0.34 -0.75 4.32 4.09 2dnlA13 LYS 464 HB2 0.06 -0.07 0.06 -0.04 1.87 1.88 2dnlA13 LYS 464 HB3 0.04 0.06 0.15 -0.04 1.79 2.00 2dnlA13 LYS 464 HG2 0.04 -0.01 0.09 -0.04 1.46 1.53 2dnlA13 LYS 464 HG3 0.05 -0.06 0.21 -0.04 1.46 1.62 2dnlA13 LYS 464 HD2 0.06 -0.02 -0.17 -0.04 1.69 1.52 2dnlA13 LYS 464 HD3 0.06 -0.02 -0.14 -0.04 1.68 1.54 2dnlA13 LYS 464 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2dnlA13 LYS 464 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2dnlA13 SER 465 H 0.08 -0.02 -0.28 -0.55 8.46 7.69 2dnlA13 SER 465 HA 0.04 -0.01 0.41 -0.75 4.49 4.18 2dnlA13 SER 465 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 2dnlA13 SER 465 HB3 0.05 -0.00 -0.02 -0.04 3.93 3.92 2dnlA13 TYR 466 H -0.22 0.08 0.13 -0.55 8.29 7.74 2dnlA13 TYR 466 HA 0.11 0.21 0.52 -0.75 4.56 4.64 2dnlA13 TYR 466 HB2 -0.12 -0.10 0.25 -0.04 3.06 3.05 2dnlA13 TYR 466 HB3 -0.03 0.06 0.15 -0.04 2.98 3.12 2dnlA13 TYR 466 HD2 -0.31 -0.01 0.11 -0.04 7.15 6.91 2dnlA13 TYR 466 HE2 -0.22 -0.00 0.01 -0.04 6.85 6.59 2dnlA13 PHE 467 H 0.06 0.47 -0.90 -0.55 8.34 7.42 2dnlA13 PHE 467 HA -0.17 0.13 0.92 -0.75 4.62 4.74 2dnlA13 PHE 467 HB2 -0.18 -0.11 -0.03 -0.04 3.15 2.79 2dnlA13 PHE 467 HB3 -0.16 0.17 -0.06 -0.04 3.06 2.97 2dnlA13 PHE 467 HD2 -0.28 0.03 -0.13 -0.04 7.28 6.86 2dnlA13 PHE 467 HE2 -0.19 -0.04 -0.12 -0.04 7.38 6.99 2dnlA13 PHE 467 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 2dnlA13 PRO 468 HA -1.15 -0.02 0.27 -0.51 4.44 3.03 2dnlA13 PRO 468 HB2 -0.34 0.17 -0.10 -0.04 2.28 1.98 2dnlA13 PRO 468 HB3 -0.70 -0.08 0.02 -0.04 2.02 1.21 2dnlA13 PRO 468 HG2 -0.34 0.24 -0.07 -0.04 2.03 1.82 2dnlA13 PRO 468 HG3 -0.95 -0.13 -0.09 -0.04 2.03 0.82 2dnlA13 PRO 468 HD2 -0.07 0.28 0.26 -0.04 3.68 4.10 2dnlA13 PRO 468 HD3 -0.40 -0.03 0.10 -0.04 3.65 3.28 2dnlA13 PRO 469 HA -0.10 0.14 0.47 -0.51 4.44 4.44 2dnlA13 PRO 469 HB2 -0.94 -0.14 0.12 -0.04 2.28 1.28 2dnlA13 PRO 469 HB3 0.01 0.11 0.13 -0.04 2.02 2.24 2dnlA13 PRO 469 HG2 -0.71 -0.18 0.10 -0.04 2.03 1.19 2dnlA13 PRO 469 HG3 0.05 0.14 0.17 -0.04 2.03 2.34 2dnlA13 PRO 469 HD2 -0.41 0.02 0.11 -0.04 3.68 3.36 2dnlA13 PRO 469 HD3 -0.24 0.12 0.15 -0.04 3.65 3.65 2dnlA13 LYS 470 H -0.15 0.09 0.12 -0.55 8.42 7.93 2dnlA13 LYS 470 HA -0.07 0.07 0.34 -0.75 4.32 3.91 2dnlA13 LYS 470 HB2 0.19 -0.09 0.12 -0.04 1.87 2.04 2dnlA13 LYS 470 HB3 0.07 0.05 -0.02 -0.04 1.79 1.85 2dnlA13 LYS 470 HG2 0.08 -0.00 0.04 -0.04 1.46 1.54 2dnlA13 LYS 470 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 2dnlA13 LYS 470 HD2 0.03 0.02 0.11 -0.04 1.69 1.80 2dnlA13 LYS 470 HD3 0.20 -0.03 0.09 -0.04 1.68 1.90 2dnlA13 LYS 470 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 2dnlA13 LYS 470 HE3 0.07 -0.00 0.03 -0.04 2.99 3.04 2dnlA13 GLY 471 H -0.55 -0.03 -0.36 -0.55 8.43 6.95 2dnlA13 GLY 471 HA2 -0.15 0.21 0.33 -0.51 4.01 3.90 2dnlA13 GLY 471 HA3 -0.02 0.06 0.50 -0.51 4.01 4.03 2dnlA13 TYR 472 H -0.34 0.28 -0.02 -0.55 8.29 7.66 2dnlA13 TYR 472 HA -0.07 0.34 0.73 -0.75 4.56 4.80 2dnlA13 TYR 472 HB2 0.31 0.03 0.03 -0.04 3.06 3.39 2dnlA13 TYR 472 HB3 0.12 0.12 0.17 -0.04 2.98 3.35 2dnlA13 TYR 472 HD2 0.20 0.10 -0.14 -0.04 7.15 7.27 2dnlA13 TYR 472 HE2 0.19 0.05 -0.00 -0.04 6.85 7.05 2dnlA13 ALA 473 H -0.01 0.71 0.36 -0.55 8.40 8.92 2dnlA13 ALA 473 HA 0.48 0.11 0.84 -0.75 4.34 5.02 2dnlA13 ALA 473 HB3 0.18 -0.01 -0.14 -0.04 1.41 1.40 2dnlA13 PHE 474 H 0.45 0.37 0.08 -0.55 8.34 8.69 2dnlA13 PHE 474 HA 0.07 0.37 1.23 -0.75 4.62 5.53 2dnlA13 PHE 474 HB2 -0.05 0.25 0.26 -0.04 3.15 3.57 2dnlA13 PHE 474 HB3 -0.06 -0.05 0.02 -0.04 3.06 2.92 2dnlA13 PHE 474 HD2 -0.11 -0.06 -0.10 -0.04 7.28 6.97 2dnlA13 PHE 474 HE2 -0.93 -0.00 -0.08 -0.04 7.38 6.33 2dnlA13 PHE 474 HZ -0.72 -0.01 -0.05 -0.04 7.32 6.50 2dnlA13 LEU 475 H 0.02 0.72 0.39 -0.55 8.37 8.95 2dnlA13 LEU 475 HA -0.07 0.25 1.00 -0.75 4.35 4.78 2dnlA13 LEU 475 HB2 -0.16 -0.01 0.14 -0.04 1.64 1.57 2dnlA13 LEU 475 HB3 -0.48 0.02 -0.05 -0.04 1.64 1.08 2dnlA13 LEU 475 HG -0.25 -0.02 -0.18 -0.04 1.64 1.15 2dnlA13 LEU 475 HD13 -0.92 0.02 -0.14 -0.04 0.93 -0.15 2dnlA13 LEU 475 HD23 -0.19 -0.00 -0.25 -0.04 0.89 0.40 2dnlA13 LEU 476 H -0.08 0.53 0.23 -0.55 8.37 8.49 2dnlA13 LEU 476 HA 0.07 0.17 0.78 -0.75 4.35 4.61 2dnlA13 LEU 476 HB2 -0.02 -0.02 0.18 -0.04 1.64 1.75 2dnlA13 LEU 476 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 2dnlA13 LEU 476 HG 0.02 -0.00 -0.24 -0.04 1.64 1.37 2dnlA13 LEU 476 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2dnlA13 LEU 476 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.83 2dnlA13 PHE 477 H 0.23 0.37 -0.13 -0.55 8.34 8.25 2dnlA13 PHE 477 HA 0.04 -0.03 0.41 -0.75 4.62 4.28 2dnlA13 PHE 477 HB2 0.02 0.08 0.11 -0.04 3.15 3.32 2dnlA13 PHE 477 HB3 0.04 0.04 -0.05 -0.04 3.06 3.05 2dnlA13 PHE 477 HD2 0.04 0.12 -0.10 -0.04 7.28 7.29 2dnlA13 PHE 477 HE2 0.04 0.02 -0.09 -0.04 7.38 7.30 2dnlA13 PHE 477 HZ 0.08 -0.00 -0.07 -0.04 7.32 7.29 2dnlA13 GLN 478 H 0.12 0.50 0.42 -0.55 8.47 8.96 2dnlA13 GLN 478 HA 0.06 0.00 0.37 -0.75 4.36 4.04 2dnlA13 GLN 478 HB2 0.10 0.08 0.30 -0.04 2.15 2.59 2dnlA13 GLN 478 HB3 0.06 -0.08 0.04 -0.04 2.02 2.01 2dnlA13 GLN 478 HG2 0.05 0.12 -0.11 -0.04 2.40 2.41 2dnlA13 GLN 478 HG3 0.04 -0.08 0.02 -0.04 2.39 2.33 2dnlA13 GLN 478 HE21 0.01 0.00 -0.13 -0.04 6.97 6.81 2dnlA13 GLN 478 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 2dnlA13 GLU 479 H 0.13 0.09 -0.04 -0.55 8.60 8.24 2dnlA13 GLU 479 HA 0.06 0.20 0.80 -0.75 4.29 4.60 2dnlA13 GLU 479 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 2dnlA13 GLU 479 HB3 0.05 -0.14 0.05 -0.04 1.99 1.91 2dnlA13 GLU 479 HG2 0.05 0.02 -0.09 -0.04 2.34 2.28 2dnlA13 GLU 479 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2dnlA13 GLU 480 H 0.04 0.14 0.15 -0.55 8.60 8.38 2dnlA13 GLU 480 HA 0.02 0.19 0.50 -0.75 4.29 4.25 2dnlA13 GLU 480 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 2dnlA13 GLU 480 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 2dnlA13 GLU 480 HG2 0.02 0.06 -0.04 -0.04 2.34 2.35 2dnlA13 GLU 480 HG3 0.04 0.00 -0.01 -0.04 2.34 2.33 2dnlA13 SER 481 H 0.01 0.09 0.02 -0.55 8.46 8.04 2dnlA13 SER 481 HA -0.01 0.10 0.34 -0.75 4.49 4.16 2dnlA13 SER 481 HB2 0.02 -0.08 0.08 -0.04 3.95 3.93 2dnlA13 SER 481 HB3 0.02 0.06 -0.05 -0.04 3.93 3.92 2dnlA13 SER 482 H 0.00 0.05 -0.48 -0.55 8.46 7.49 2dnlA13 SER 482 HA -0.01 0.05 0.27 -0.75 4.49 4.05 2dnlA13 SER 482 HB2 -0.23 0.00 -0.17 -0.04 3.95 3.51 2dnlA13 SER 482 HB3 0.10 0.03 -0.09 -0.04 3.93 3.93 2dnlA13 VAL 483 H -0.21 0.36 -0.24 -0.55 8.24 7.61 2dnlA13 VAL 483 HA -0.49 -0.02 0.35 -0.75 4.13 3.21 2dnlA13 VAL 483 HB -0.09 0.08 0.12 -0.04 2.12 2.18 2dnlA13 VAL 483 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.80 2dnlA13 VAL 483 HG23 -0.08 0.02 0.16 -0.04 0.95 1.02 2dnlA13 GLN 484 H -0.10 0.40 -0.22 -0.55 8.47 8.00 2dnlA13 GLN 484 HA -0.06 0.01 0.44 -0.75 4.36 3.99 2dnlA13 GLN 484 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.14 2dnlA13 GLN 484 HB3 -0.03 0.13 0.18 -0.04 2.02 2.26 2dnlA13 GLN 484 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.31 2dnlA13 GLN 484 HG3 -0.01 -0.01 -0.24 -0.04 2.39 2.08 2dnlA13 GLN 484 HE21 -0.03 -0.05 0.12 -0.04 6.97 6.97 2dnlA13 GLN 484 HE22 -0.02 0.00 0.01 -0.04 7.69 7.65 2dnlA13 ALA 485 H -0.04 0.38 -0.01 -0.55 8.40 8.18 2dnlA13 ALA 485 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 2dnlA13 ALA 485 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 2dnlA13 LEU 486 H -0.27 0.68 -0.30 -0.55 8.37 7.93 2dnlA13 LEU 486 HA -0.79 -0.01 0.39 -0.75 4.35 3.18 2dnlA13 LEU 486 HB2 -0.96 -0.03 -0.01 -0.04 1.64 0.61 2dnlA13 LEU 486 HB3 -0.43 0.17 0.14 -0.04 1.64 1.47 2dnlA13 LEU 486 HG -0.20 -0.01 -0.18 -0.04 1.64 1.20 2dnlA13 LEU 486 HD13 -0.66 -0.01 -0.04 -0.04 0.93 0.17 2dnlA13 LEU 486 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.70 2dnlA13 ILE 487 H -0.16 0.56 0.03 -0.55 8.25 8.14 2dnlA13 ILE 487 HA -0.05 -0.01 0.42 -0.75 4.18 3.78 2dnlA13 ILE 487 HB -0.05 0.04 0.22 -0.04 1.89 2.06 2dnlA13 ILE 487 HG12 -0.06 -0.06 0.08 -0.04 1.49 1.41 2dnlA13 ILE 487 HG13 -0.11 0.22 0.20 -0.04 1.21 1.48 2dnlA13 ILE 487 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.82 2dnlA13 ILE 487 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.70 2dnlA13 ASP 488 H -0.02 0.53 -0.06 -0.55 8.40 8.30 2dnlA13 ASP 488 HA 0.01 -0.03 0.30 -0.75 4.63 4.16 2dnlA13 ASP 488 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 2dnlA13 ASP 488 HB3 0.05 0.08 0.01 -0.04 2.70 2.79 2dnlA13 ALA 489 H 0.07 0.31 -0.54 -0.55 8.40 7.70 2dnlA13 ALA 489 HA 0.08 -0.04 0.52 -0.75 4.34 4.15 2dnlA13 ALA 489 HB3 0.25 0.00 0.11 -0.04 1.41 1.73 2dnlA13 CYS 490 H 0.03 0.57 0.06 -0.55 8.50 8.62 2dnlA13 CYS 490 HA 0.07 -0.11 0.44 -0.75 4.58 4.22 2dnlA13 CYS 490 HB2 -0.00 0.09 0.25 -0.04 2.97 3.26 2dnlA13 CYS 490 HB3 0.02 -0.21 -0.04 -0.04 2.97 2.70 2dnlA13 LEU 491 H 0.08 0.16 0.35 -0.55 8.37 8.41 2dnlA13 LEU 491 HA 0.05 0.08 0.35 -0.75 4.35 4.08 2dnlA13 LEU 491 HB2 0.12 0.03 0.11 -0.04 1.64 1.86 2dnlA13 LEU 491 HB3 0.07 -0.11 0.21 -0.04 1.64 1.77 2dnlA13 LEU 491 HG 0.06 0.08 0.27 -0.04 1.64 2.02 2dnlA13 LEU 491 HD13 0.04 -0.04 0.05 -0.04 0.93 0.95 2dnlA13 LEU 491 HD23 0.04 0.00 0.09 -0.04 0.89 0.98 2dnlA13 GLU 492 H 0.08 0.18 0.20 -0.55 8.60 8.51 2dnlA13 GLU 492 HA 0.13 0.25 0.82 -0.75 4.29 4.74 2dnlA13 GLU 492 HB2 0.04 0.14 -0.24 -0.04 2.09 1.99 2dnlA13 GLU 492 HB3 0.05 -0.05 -0.03 -0.04 1.99 1.91 2dnlA13 GLU 492 HG2 0.05 -0.14 -0.25 -0.04 2.34 1.95 2dnlA13 GLU 492 HG3 0.04 0.23 -0.25 -0.04 2.34 2.32 2dnlA13 GLU 493 H 0.22 0.47 0.11 -0.55 8.60 8.85 2dnlA13 GLU 493 HA 0.06 0.22 0.98 -0.75 4.29 4.80 2dnlA13 GLU 493 HB2 0.01 0.05 -0.11 -0.04 2.09 2.00 2dnlA13 GLU 493 HB3 0.23 -0.12 0.13 -0.04 1.99 2.18 2dnlA13 GLU 493 HG2 0.02 -0.02 -0.12 -0.04 2.34 2.17 2dnlA13 GLU 493 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 2dnlA13 ASP 494 H 0.19 0.17 0.08 -0.55 8.40 8.30 2dnlA13 ASP 494 HA 0.05 0.25 0.93 -0.75 4.63 5.10 2dnlA13 ASP 494 HB2 0.05 0.04 -0.03 -0.04 2.71 2.73 2dnlA13 ASP 494 HB3 0.08 -0.01 0.21 -0.04 2.70 2.94 2dnlA13 GLY 495 H 0.04 0.25 -0.16 -0.55 8.43 8.01 2dnlA13 GLY 495 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2dnlA13 GLY 495 HA3 0.01 0.12 0.54 -0.51 4.01 4.18 2dnlA13 LYS 496 H 0.05 0.02 -0.90 -0.55 8.42 7.04 2dnlA13 LYS 496 HA -0.08 0.20 0.81 -0.75 4.32 4.49 2dnlA13 LYS 496 HB2 -0.00 -0.09 0.03 -0.04 1.87 1.77 2dnlA13 LYS 496 HB3 -0.34 0.13 0.05 -0.04 1.79 1.59 2dnlA13 LYS 496 HG2 -0.06 0.02 0.00 -0.04 1.46 1.39 2dnlA13 LYS 496 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.29 2dnlA13 LYS 496 HD2 0.08 -0.02 0.00 -0.04 1.69 1.71 2dnlA13 LYS 496 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2dnlA13 LYS 496 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2dnlA13 LYS 496 HE3 0.05 -0.03 0.00 -0.04 2.99 2.98 2dnlA13 LEU 497 H -0.24 0.15 0.19 -0.55 8.37 7.93 2dnlA13 LEU 497 HA -0.06 0.32 0.88 -0.75 4.35 4.74 2dnlA13 LEU 497 HB2 -0.12 0.00 0.14 -0.04 1.64 1.62 2dnlA13 LEU 497 HB3 -0.04 0.14 0.12 -0.04 1.64 1.82 2dnlA13 LEU 497 HG -0.07 -0.15 0.04 -0.04 1.64 1.41 2dnlA13 LEU 497 HD13 -0.04 0.01 0.09 -0.04 0.93 0.94 2dnlA13 LEU 497 HD23 -0.01 0.08 -0.04 -0.04 0.89 0.87 2dnlA13 TYR 498 H 0.05 0.52 -0.10 -0.55 8.29 8.21 2dnlA13 TYR 498 HA 0.03 0.15 0.59 -0.75 4.56 4.57 2dnlA13 TYR 498 HB2 0.02 -0.08 -0.17 -0.04 3.06 2.78 2dnlA13 TYR 498 HB3 0.02 0.03 -0.17 -0.04 2.98 2.81 2dnlA13 TYR 498 HD2 0.01 0.00 -0.35 -0.04 7.15 6.78 2dnlA13 TYR 498 HE2 0.01 -0.15 -0.08 -0.04 6.85 6.59 2dnlA13 LEU 499 H 0.13 0.53 0.20 -0.55 8.37 8.68 2dnlA13 LEU 499 HA 0.09 0.14 0.99 -0.75 4.35 4.81 2dnlA13 LEU 499 HB2 0.12 -0.01 -0.01 -0.04 1.64 1.69 2dnlA13 LEU 499 HB3 0.17 -0.01 0.01 -0.04 1.64 1.78 2dnlA13 LEU 499 HG -0.02 0.10 -0.14 -0.04 1.64 1.54 2dnlA13 LEU 499 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.97 2dnlA13 LEU 499 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2dnlA13 CYS 500 H 0.04 0.17 0.14 -0.55 8.50 8.30 2dnlA13 CYS 500 HA 0.04 0.27 0.54 -0.75 4.58 4.67 2dnlA13 CYS 500 HB2 0.01 -0.01 0.08 -0.04 2.97 3.01 2dnlA13 CYS 500 HB3 0.01 -0.04 -0.19 -0.04 2.97 2.71 2dnlA13 VAL 501 H 0.02 0.63 0.25 -0.55 8.24 8.59 2dnlA13 VAL 501 HA -0.05 0.18 0.97 -0.75 4.13 4.47 2dnlA13 VAL 501 HB 0.01 -0.01 -0.05 -0.04 2.12 2.03 2dnlA13 VAL 501 HG13 -0.01 0.05 -0.22 -0.04 0.97 0.75 2dnlA13 VAL 501 HG23 0.06 0.07 0.12 -0.04 0.95 1.16 2dnlA13 SER 502 H -0.03 0.22 0.11 -0.55 8.46 8.21 2dnlA13 SER 502 HA -0.00 0.15 0.59 -0.75 4.49 4.47 2dnlA13 SER 502 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.90 2dnlA13 SER 502 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.84 2dnlA13 SER 503 H -0.00 0.74 0.23 -0.55 8.46 8.88 2dnlA13 SER 503 HA 0.00 0.21 0.94 -0.75 4.49 4.88 2dnlA13 SER 503 HB2 0.01 -0.09 0.06 -0.04 3.95 3.88 2dnlA13 SER 503 HB3 0.01 0.05 -0.09 -0.04 3.93 3.85 2dnlA13 PRO 504 HA 0.00 0.06 0.28 -0.51 4.44 4.27 2dnlA13 PRO 504 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2dnlA13 PRO 504 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dnlA13 PRO 504 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 2dnlA13 PRO 504 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2dnlA13 PRO 504 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2dnlA13 PRO 504 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 2dnlA13 THR 505 H 0.00 -0.12 -0.87 -0.55 8.28 6.75 2dnlA13 THR 505 HA 0.00 0.18 0.85 -0.75 4.39 4.66 2dnlA13 THR 505 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 2dnlA13 THR 505 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 2dnlA13 ILE 506 H -0.00 -0.06 0.04 -0.55 8.25 7.68 2dnlA13 ILE 506 HA -0.00 0.14 0.85 -0.75 4.18 4.41 2dnlA13 ILE 506 HB -0.00 -0.04 0.12 -0.04 1.89 1.92 2dnlA13 ILE 506 HG12 -0.01 -0.12 -0.08 -0.04 1.49 1.24 2dnlA13 ILE 506 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.18 2dnlA13 ILE 506 HG23 -0.00 0.10 0.00 -0.04 0.93 0.99 2dnlA13 ILE 506 HD13 -0.01 0.05 -0.07 -0.04 0.88 0.81 2dnlA13 LYS 507 H -0.00 0.08 0.13 -0.55 8.42 8.08 2dnlA13 LYS 507 HA -0.00 0.09 0.45 -0.75 4.32 4.10 2dnlA13 LYS 507 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.91 2dnlA13 LYS 507 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 2dnlA13 LYS 507 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.44 2dnlA13 LYS 507 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 2dnlA13 LYS 507 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.64 2dnlA13 LYS 507 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2dnlA13 LYS 507 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2dnlA13 LYS 507 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2dnlA13 ASP 508 H -0.00 0.07 0.08 -0.55 8.40 7.99 2dnlA13 ASP 508 HA -0.00 0.08 -0.23 -0.75 4.63 3.72 2dnlA13 ASP 508 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 2dnlA13 ASP 508 HB3 0.00 0.01 -0.12 -0.04 2.70 2.55 2dnlA13 LYS 509 H 0.01 0.67 0.39 -0.55 8.42 8.94 2dnlA13 LYS 509 HA 0.01 0.16 0.85 -0.75 4.32 4.58 2dnlA13 LYS 509 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 2dnlA13 LYS 509 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 2dnlA13 LYS 509 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 2dnlA13 LYS 509 HG3 0.02 0.05 -0.08 -0.04 1.46 1.41 2dnlA13 LYS 509 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 2dnlA13 LYS 509 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2dnlA13 LYS 509 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 2dnlA13 LYS 509 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2dnlA13 PRO 510 HA 0.07 0.20 0.31 -0.51 4.44 4.52 2dnlA13 PRO 510 HB2 0.03 0.00 0.05 -0.04 2.28 2.32 2dnlA13 PRO 510 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.95 2dnlA13 PRO 510 HG2 -0.00 0.01 0.12 -0.04 2.03 2.11 2dnlA13 PRO 510 HG3 -0.02 0.01 0.06 -0.04 2.03 2.03 2dnlA13 PRO 510 HD2 0.01 0.08 0.16 -0.04 3.68 3.90 2dnlA13 PRO 510 HD3 0.01 0.22 0.23 -0.04 3.65 4.06 2dnlA13 VAL 511 H 0.10 0.55 0.36 -0.55 8.24 8.70 2dnlA13 VAL 511 HA 0.06 0.19 0.59 -0.75 4.13 4.21 2dnlA13 VAL 511 HB 0.03 -0.05 -0.12 -0.04 2.12 1.94 2dnlA13 VAL 511 HG13 0.06 0.06 -0.16 -0.04 0.97 0.89 2dnlA13 VAL 511 HG23 0.22 0.04 -0.02 -0.04 0.95 1.14 2dnlA13 GLN 512 H 0.00 0.41 0.27 -0.55 8.47 8.60 2dnlA13 GLN 512 HA -0.10 0.18 0.65 -0.75 4.36 4.33 2dnlA13 GLN 512 HB2 0.09 0.04 0.12 -0.04 2.15 2.36 2dnlA13 GLN 512 HB3 -0.11 -0.13 0.22 -0.04 2.02 1.97 2dnlA13 GLN 512 HG2 -0.11 -0.02 -0.25 -0.04 2.40 1.99 2dnlA13 GLN 512 HG3 -0.28 0.13 0.01 -0.04 2.39 2.20 2dnlA13 GLN 512 HE21 0.02 0.01 -0.07 -0.04 6.97 6.90 2dnlA13 GLN 512 HE22 0.09 -0.03 -0.02 -0.04 7.69 7.69 2dnlA13 ILE 513 H -0.15 0.26 0.07 -0.55 8.25 7.88 2dnlA13 ILE 513 HA -0.10 0.22 0.82 -0.75 4.18 4.37 2dnlA13 ILE 513 HB -0.03 -0.01 0.09 -0.04 1.89 1.91 2dnlA13 ILE 513 HG12 0.07 0.08 -0.14 -0.04 1.49 1.46 2dnlA13 ILE 513 HG13 0.18 0.01 -0.09 -0.04 1.21 1.28 2dnlA13 ILE 513 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2dnlA13 ILE 513 HD13 0.07 -0.01 -0.25 -0.04 0.88 0.65 2dnlA13 ARG 514 H -0.02 0.73 0.22 -0.55 8.46 8.85 2dnlA13 ARG 514 HA 0.01 0.24 0.97 -0.75 4.34 4.80 2dnlA13 ARG 514 HB2 0.07 0.01 -0.07 -0.04 1.90 1.87 2dnlA13 ARG 514 HB3 0.33 0.02 0.17 -0.04 1.80 2.27 2dnlA13 ARG 514 HG2 0.14 -0.09 -0.12 -0.04 1.67 1.57 2dnlA13 ARG 514 HG3 0.03 0.08 -0.13 -0.04 1.67 1.60 2dnlA13 ARG 514 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2dnlA13 ARG 514 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 2dnlA13 PRO 515 HA 0.12 0.07 0.48 -0.51 4.44 4.60 2dnlA13 PRO 515 HB2 0.01 -0.07 0.18 -0.04 2.28 2.36 2dnlA13 PRO 515 HB3 0.03 0.18 0.10 -0.04 2.02 2.28 2dnlA13 PRO 515 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 2dnlA13 PRO 515 HG3 -0.01 0.06 0.05 -0.04 2.03 2.08 2dnlA13 PRO 515 HD2 -0.01 0.10 0.19 -0.04 3.68 3.91 2dnlA13 PRO 515 HD3 -0.01 0.20 -0.18 -0.04 3.65 3.63 2dnlA13 TRP 516 H 0.34 -0.10 0.37 -0.55 7.97 8.03 2dnlA13 TRP 516 HA 0.04 -0.04 0.39 -0.75 4.62 4.26 2dnlA13 TRP 516 HB2 0.13 -0.02 0.04 -0.04 3.23 3.33 2dnlA13 TRP 516 HB3 0.16 -0.06 -0.08 -0.04 3.23 3.21 2dnlA13 TRP 516 HD1 0.07 -0.08 -0.34 -0.04 7.22 6.83 2dnlA13 TRP 516 HE1 0.01 -0.03 -0.07 -0.04 10.20 10.06 2dnlA13 TRP 516 HE3 -0.20 0.02 0.02 -0.04 7.59 7.39 2dnlA13 TRP 516 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.34 2dnlA13 TRP 516 HZ3 -0.42 -0.01 -0.01 -0.04 7.13 6.64 2dnlA13 TRP 516 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.03 2dnlA13 ASN 517 H -0.45 0.10 0.21 -0.55 8.53 7.84 2dnlA13 ASN 517 HA 0.04 0.18 0.84 -0.75 4.76 5.07 2dnlA13 ASN 517 HB2 -0.06 -0.10 0.16 -0.04 2.88 2.83 2dnlA13 ASN 517 HB3 -0.06 0.13 0.02 -0.04 2.79 2.84 2dnlA13 ASN 517 HD21 -0.10 0.09 -0.00 -0.04 7.03 6.98 2dnlA13 ASN 517 HD22 -0.15 -0.05 -0.09 -0.04 7.74 7.41 2dnlA13 LEU 518 H -0.03 0.15 0.12 -0.55 8.37 8.07 2dnlA13 LEU 518 HA -0.03 0.18 0.77 -0.75 4.35 4.52 2dnlA13 LEU 518 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 2dnlA13 LEU 518 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 2dnlA13 LEU 518 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 2dnlA13 LEU 518 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 2dnlA13 LEU 518 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2dnlA13 SER 519 H -0.07 0.13 0.13 -0.55 8.46 8.09 2dnlA13 SER 519 HA -0.10 0.06 0.37 -0.75 4.49 4.07 2dnlA13 SER 519 HB2 -0.05 0.23 -0.08 -0.04 3.95 4.00 2dnlA13 SER 519 HB3 -0.05 -0.01 -0.17 -0.04 3.93 3.66 2dnlA13 ASP 520 H -0.09 0.05 0.15 -0.55 8.40 7.95 2dnlA13 ASP 520 HA -0.08 0.22 0.90 -0.75 4.63 4.92 2dnlA13 ASP 520 HB2 -0.08 0.04 0.02 -0.04 2.71 2.65 2dnlA13 ASP 520 HB3 -0.09 0.04 -0.08 -0.04 2.70 2.53 2dnlA13 SER 521 H -0.10 -0.02 0.18 -0.55 8.46 7.97 2dnlA13 SER 521 HA -0.19 0.09 0.53 -0.75 4.49 4.16 2dnlA13 SER 521 HB2 -0.21 0.03 0.04 -0.04 3.95 3.77 2dnlA13 SER 521 HB3 -0.11 0.01 0.13 -0.04 3.93 3.92 2dnlA13 ASP 522 H -0.39 0.23 0.21 -0.55 8.40 7.89 2dnlA13 ASP 522 HA -0.31 -0.00 0.44 -0.75 4.63 4.00 2dnlA13 ASP 522 HB2 -0.11 0.15 -0.02 -0.04 2.71 2.69 2dnlA13 ASP 522 HB3 -0.12 0.04 -0.22 -0.04 2.70 2.36 2dnlA13 PHE 523 H -0.03 0.16 0.15 -0.55 8.34 8.06 2dnlA13 PHE 523 HA -0.01 0.19 0.96 -0.75 4.62 5.00 2dnlA13 PHE 523 HB2 -0.01 0.00 0.06 -0.04 3.15 3.16 2dnlA13 PHE 523 HB3 -0.01 0.02 0.06 -0.04 3.06 3.10 2dnlA13 PHE 523 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 2dnlA13 PHE 523 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 2dnlA13 PHE 523 HZ -0.01 0.01 -0.04 -0.04 7.32 7.25 2dnlA13 VAL 524 H 0.12 0.24 0.21 -0.55 8.24 8.26 2dnlA13 VAL 524 HA 0.06 0.15 0.74 -0.75 4.13 4.33 2dnlA13 VAL 524 HB 0.02 0.07 -0.23 -0.04 2.12 1.94 2dnlA13 VAL 524 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 2dnlA13 VAL 524 HG23 0.02 0.03 -0.11 -0.04 0.95 0.85 2dnlA13 MET 525 H 0.03 0.19 0.07 -0.55 8.47 8.22 2dnlA13 MET 525 HA 0.03 0.03 0.58 -0.75 4.52 4.40 2dnlA13 MET 525 HB2 0.02 0.06 0.22 -0.04 2.15 2.40 2dnlA13 MET 525 HB3 0.01 0.02 0.11 -0.04 2.03 2.13 2dnlA13 MET 525 HG2 0.01 0.00 0.02 -0.04 2.63 2.62 2dnlA13 MET 525 HG3 0.02 -0.07 0.01 -0.04 2.56 2.49 2dnlA13 MET 525 HE3 0.02 -0.00 0.05 -0.04 2.10 2.12 2dnlA13 ASP 526 H 0.03 0.34 0.24 -0.55 8.40 8.46 2dnlA13 ASP 526 HA 0.01 0.03 0.25 -0.75 4.63 4.17 2dnlA13 ASP 526 HB2 0.02 -0.07 0.16 -0.04 2.71 2.78 2dnlA13 ASP 526 HB3 0.01 0.01 -0.04 -0.04 2.70 2.65 2dnlA13 SER 527 H 0.01 -0.07 -0.28 -0.55 8.46 7.58 2dnlA13 SER 527 HA 0.01 -0.03 0.35 -0.75 4.49 4.06 2dnlA13 SER 527 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2dnlA13 SER 527 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 2dnlA13 GLY 528 H 0.00 0.14 0.24 -0.55 8.43 8.27 2dnlA13 GLY 528 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 2dnlA13 GLY 528 HA3 0.01 0.15 0.42 -0.51 4.01 4.07 2dnlA13 PRO 529 HA 0.00 0.05 0.55 -0.51 4.44 4.54 2dnlA13 PRO 529 HB2 0.00 0.04 -0.00 -0.04 2.28 2.27 2dnlA13 PRO 529 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2dnlA13 PRO 529 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2dnlA13 PRO 529 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2dnlA13 PRO 529 HD2 0.00 0.15 0.25 -0.04 3.68 4.04 2dnlA13 PRO 529 HD3 0.00 0.11 0.20 -0.04 3.65 3.92 2dnlA13 SER 530 H 0.00 0.24 0.25 -0.55 8.46 8.40 2dnlA13 SER 530 HA 0.00 0.12 0.61 -0.75 4.49 4.47 2dnlA13 SER 530 HB2 0.00 0.15 -0.30 -0.04 3.95 3.76 2dnlA13 SER 530 HB3 0.00 0.02 -0.10 -0.04 3.93 3.81 2dnlA13 SER 531 H 0.00 0.05 0.13 -0.55 8.46 8.10 2dnlA13 SER 531 HA 0.00 0.25 0.97 -0.75 4.49 4.97 2dnlA13 SER 531 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2dnlA13 SER 531 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 2dnlA13 GLY 532 H 0.00 0.05 0.10 -0.55 8.43 8.04 2dnlA13 GLY 532 HA2 0.00 0.05 0.20 -0.51 4.01 3.76 2dnlA13 GLY 532 HA3 0.00 0.22 0.45 -0.51 4.01 4.17