============================================================================= 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 -3.480 1.917 7.188 -99.200 -91.000 PHE 29 1.000 -2.939 -3.295 -3.189 -99.200 -91.000 PHE 32 1.000 -5.501 -1.761 -8.814 -99.200 -91.000 TRP 39 1.040 7.935 -2.917 5.174 -99.200 -91.000 TRP6 39 1.020 7.922 -4.212 3.203 -99.200 -91.000 HIS 41 0.900 7.479 0.959 13.265 -99.200 -91.000 TYR 48 0.840 12.593 -11.355 1.996 -99.200 -91.000 PHE 49 1.000 9.206 -12.219 5.582 -99.200 -91.000 TYR 54 0.840 1.493 -2.204 10.640 -99.200 -91.000 PHE 56 1.000 1.324 3.911 5.821 -99.200 -91.000 PHE 59 1.000 -1.120 2.333 -6.344 -99.200 -91.000 TYR 80 0.840 -13.641 -2.526 4.207 -99.200 -91.000 TRP 98 1.040 -0.875 9.086 5.068 -99.200 -91.000 TRP6 98 1.020 -1.266 8.210 7.223 -99.200 -91.000 PHE 105 1.000 6.196 18.844 -6.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnlA12 GLY 419 HA2 0.00 -0.08 0.19 -0.51 4.01 3.61 2dnlA12 GLY 419 HA3 0.00 0.01 0.14 -0.51 4.01 3.65 2dnlA12 SER 420 H -0.00 0.11 0.04 -0.55 8.46 8.06 2dnlA12 SER 420 HA -0.00 -0.00 0.25 -0.75 4.49 3.98 2dnlA12 SER 420 HB2 -0.00 0.11 -0.34 -0.04 3.95 3.67 2dnlA12 SER 420 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.08 2dnlA12 SER 421 H -0.00 0.10 -0.34 -0.55 8.46 7.68 2dnlA12 SER 421 HA -0.00 0.17 0.90 -0.75 4.49 4.81 2dnlA12 SER 421 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2dnlA12 SER 421 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.89 2dnlA12 GLY 422 H -0.00 0.20 -0.09 -0.55 8.43 7.98 2dnlA12 GLY 422 HA2 -0.00 -0.00 0.27 -0.51 4.01 3.76 2dnlA12 GLY 422 HA3 -0.00 0.20 0.89 -0.51 4.01 4.59 2dnlA12 SER 423 H -0.01 0.21 0.14 -0.55 8.46 8.26 2dnlA12 SER 423 HA -0.01 0.06 0.59 -0.75 4.49 4.38 2dnlA12 SER 423 HB2 -0.01 0.08 -0.20 -0.04 3.95 3.79 2dnlA12 SER 423 HB3 -0.01 -0.01 -0.09 -0.04 3.93 3.79 2dnlA12 SER 424 H -0.01 0.10 0.14 -0.55 8.46 8.15 2dnlA12 SER 424 HA -0.00 0.15 0.71 -0.75 4.49 4.60 2dnlA12 SER 424 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 2dnlA12 SER 424 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2dnlA12 GLY 425 H 0.00 0.14 0.10 -0.55 8.43 8.13 2dnlA12 GLY 425 HA2 0.00 0.05 0.50 -0.51 4.01 4.06 2dnlA12 GLY 425 HA3 0.00 0.11 0.30 -0.51 4.01 3.91 2dnlA12 SER 426 H 0.03 0.20 0.18 -0.55 8.46 8.33 2dnlA12 SER 426 HA 0.06 0.03 0.66 -0.75 4.49 4.48 2dnlA12 SER 426 HB2 0.10 0.39 0.33 -0.04 3.95 4.73 2dnlA12 SER 426 HB3 0.14 -0.09 0.05 -0.04 3.93 3.98 2dnlA12 ARG 427 H 0.09 0.05 0.17 -0.55 8.46 8.22 2dnlA12 ARG 427 HA 0.09 0.07 0.34 -0.75 4.34 4.09 2dnlA12 ARG 427 HB2 0.11 -0.11 0.15 -0.04 1.90 2.00 2dnlA12 ARG 427 HB3 0.16 0.04 -0.06 -0.04 1.80 1.90 2dnlA12 ARG 427 HG2 0.08 -0.06 -0.07 -0.04 1.67 1.58 2dnlA12 ARG 427 HG3 0.07 -0.04 0.11 -0.04 1.67 1.77 2dnlA12 ARG 427 HD2 0.09 0.37 -0.05 -0.04 3.22 3.59 2dnlA12 ARG 427 HD3 0.06 -0.09 0.00 -0.04 3.22 3.15 2dnlA12 LYS 428 H 0.13 -0.06 -0.04 -0.55 8.42 7.90 2dnlA12 LYS 428 HA 0.14 0.19 0.42 -0.75 4.32 4.32 2dnlA12 LYS 428 HB2 0.08 -0.07 0.04 -0.04 1.87 1.88 2dnlA12 LYS 428 HB3 0.27 0.01 -0.09 -0.04 1.79 1.93 2dnlA12 LYS 428 HG2 0.11 -0.00 -0.25 -0.04 1.46 1.28 2dnlA12 LYS 428 HG3 0.01 0.02 -0.14 -0.04 1.46 1.31 2dnlA12 LYS 428 HD2 -0.23 -0.02 -0.08 -0.04 1.69 1.31 2dnlA12 LYS 428 HD3 -0.59 -0.04 -0.13 -0.04 1.68 0.88 2dnlA12 LYS 428 HE2 -1.20 -0.04 -0.07 -0.04 2.99 1.64 2dnlA12 LYS 428 HE3 -1.64 0.01 -0.09 -0.04 2.99 1.23 2dnlA12 VAL 429 H 0.19 0.50 0.40 -0.55 8.24 8.77 2dnlA12 VAL 429 HA 0.26 0.04 1.04 -0.75 4.13 4.72 2dnlA12 VAL 429 HB 0.10 -0.13 0.12 -0.04 2.12 2.17 2dnlA12 VAL 429 HG13 0.04 0.01 -0.20 -0.04 0.97 0.77 2dnlA12 VAL 429 HG23 0.22 0.06 -0.04 -0.04 0.95 1.16 2dnlA12 PHE 430 H 0.36 0.35 -0.01 -0.55 8.34 8.48 2dnlA12 PHE 430 HA -0.09 0.19 0.99 -0.75 4.62 4.96 2dnlA12 PHE 430 HB2 0.61 -0.06 0.12 -0.04 3.15 3.78 2dnlA12 PHE 430 HB3 0.24 0.14 0.34 -0.04 3.06 3.74 2dnlA12 PHE 430 HD2 -0.33 0.03 0.02 -0.04 7.28 6.96 2dnlA12 PHE 430 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 2dnlA12 PHE 430 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.18 2dnlA12 VAL 431 H -0.30 0.61 0.35 -0.55 8.24 8.34 2dnlA12 VAL 431 HA -0.31 0.41 0.95 -0.75 4.13 4.43 2dnlA12 VAL 431 HB -0.22 -0.09 0.06 -0.04 2.12 1.83 2dnlA12 VAL 431 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.67 2dnlA12 VAL 431 HG23 -0.41 0.02 -0.25 -0.04 0.95 0.26 2dnlA12 GLY 432 H -0.38 0.48 0.25 -0.55 8.43 8.23 2dnlA12 GLY 432 HA2 -0.19 0.18 1.13 -0.51 4.01 4.62 2dnlA12 GLY 432 HA3 -0.30 0.03 0.39 -0.51 4.01 3.62 2dnlA12 GLY 433 H -0.01 0.64 0.27 -0.55 8.43 8.79 2dnlA12 GLY 433 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 2dnlA12 GLY 433 HA3 0.01 0.17 0.83 -0.51 4.01 4.50 2dnlA12 LEU 434 H -0.02 -0.02 -0.11 -0.55 8.37 7.67 2dnlA12 LEU 434 HA -0.00 0.14 0.45 -0.75 4.35 4.18 2dnlA12 LEU 434 HB2 -0.08 -0.13 -0.08 -0.04 1.64 1.31 2dnlA12 LEU 434 HB3 -0.07 0.10 -0.08 -0.04 1.64 1.55 2dnlA12 LEU 434 HG -0.04 -0.04 -0.32 -0.04 1.64 1.20 2dnlA12 LEU 434 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 2dnlA12 LEU 434 HD23 0.06 0.02 -0.14 -0.04 0.89 0.79 2dnlA12 PRO 435 HA -0.02 0.11 0.36 -0.51 4.44 4.38 2dnlA12 PRO 435 HB2 -0.05 -0.10 -0.05 -0.04 2.28 2.04 2dnlA12 PRO 435 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2dnlA12 PRO 435 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 2dnlA12 PRO 435 HG3 -0.01 0.16 0.11 -0.04 2.03 2.25 2dnlA12 PRO 435 HD2 -0.01 0.03 0.13 -0.04 3.68 3.78 2dnlA12 PRO 435 HD3 0.00 0.26 0.21 -0.04 3.65 4.09 2dnlA12 PRO 436 HA -0.04 0.32 0.56 -0.51 4.44 4.77 2dnlA12 PRO 436 HB2 0.00 -0.02 0.11 -0.04 2.28 2.34 2dnlA12 PRO 436 HB3 -0.01 0.10 0.16 -0.04 2.02 2.23 2dnlA12 PRO 436 HG2 -0.00 -0.02 0.00 -0.04 2.03 1.97 2dnlA12 PRO 436 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2dnlA12 PRO 436 HD2 -0.01 -0.01 0.19 -0.04 3.68 3.81 2dnlA12 PRO 436 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 2dnlA12 ASP 437 H -0.03 0.01 -0.52 -0.55 8.40 7.30 2dnlA12 ASP 437 HA 0.06 0.25 0.74 -0.75 4.63 4.92 2dnlA12 ASP 437 HB2 0.04 -0.01 0.13 -0.04 2.71 2.84 2dnlA12 ASP 437 HB3 0.03 0.04 -0.14 -0.04 2.70 2.60 2dnlA12 ILE 438 H -0.17 0.39 -0.20 -0.55 8.25 7.73 2dnlA12 ILE 438 HA -0.12 0.08 0.94 -0.75 4.18 4.33 2dnlA12 ILE 438 HB -0.07 -0.07 -0.04 -0.04 1.89 1.67 2dnlA12 ILE 438 HG12 -0.07 0.24 -0.15 -0.04 1.49 1.46 2dnlA12 ILE 438 HG13 -0.05 -0.16 0.08 -0.04 1.21 1.04 2dnlA12 ILE 438 HG23 -0.14 0.03 -0.01 -0.04 0.93 0.76 2dnlA12 ILE 438 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2dnlA12 ASP 439 H -0.12 0.03 0.13 -0.55 8.40 7.89 2dnlA12 ASP 439 HA -0.35 0.43 0.86 -0.75 4.63 4.82 2dnlA12 ASP 439 HB2 0.11 -0.13 0.22 -0.04 2.71 2.87 2dnlA12 ASP 439 HB3 0.01 0.11 0.04 -0.04 2.70 2.81 2dnlA12 GLU 440 H 0.20 0.26 0.19 -0.55 8.60 8.70 2dnlA12 GLU 440 HA 0.37 0.13 0.37 -0.75 4.29 4.40 2dnlA12 GLU 440 HB2 0.48 0.12 0.16 -0.04 2.09 2.81 2dnlA12 GLU 440 HB3 0.15 -0.15 0.22 -0.04 1.99 2.17 2dnlA12 GLU 440 HG2 0.06 -0.03 -0.09 -0.04 2.34 2.24 2dnlA12 GLU 440 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 2dnlA12 ASP 441 H 0.05 0.14 0.05 -0.55 8.40 8.09 2dnlA12 ASP 441 HA 0.03 0.06 0.32 -0.75 4.63 4.29 2dnlA12 ASP 441 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 2dnlA12 ASP 441 HB3 0.00 0.07 0.03 -0.04 2.70 2.77 2dnlA12 GLU 442 H 0.02 0.02 -0.38 -0.55 8.60 7.71 2dnlA12 GLU 442 HA 0.02 0.03 0.31 -0.75 4.29 3.89 2dnlA12 GLU 442 HB2 -0.01 0.13 0.08 -0.04 2.09 2.25 2dnlA12 GLU 442 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 2dnlA12 GLU 442 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 2dnlA12 GLU 442 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.25 2dnlA12 ILE 443 H 0.06 0.43 -0.13 -0.55 8.25 8.06 2dnlA12 ILE 443 HA 0.15 0.01 0.30 -0.75 4.18 3.88 2dnlA12 ILE 443 HB 0.14 0.07 0.10 -0.04 1.89 2.16 2dnlA12 ILE 443 HG12 0.06 -0.04 -0.06 -0.04 1.49 1.42 2dnlA12 ILE 443 HG13 0.04 0.18 0.03 -0.04 1.21 1.42 2dnlA12 ILE 443 HG23 0.13 -0.03 -0.20 -0.04 0.93 0.79 2dnlA12 ILE 443 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.74 2dnlA12 THR 444 H 0.09 0.48 -0.24 -0.55 8.28 8.06 2dnlA12 THR 444 HA 0.08 -0.02 0.20 -0.75 4.39 3.90 2dnlA12 THR 444 HB 0.04 0.09 0.11 -0.04 4.32 4.52 2dnlA12 THR 444 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 2dnlA12 ALA 445 H 0.06 0.60 -0.04 -0.55 8.40 8.47 2dnlA12 ALA 445 HA 0.05 -0.06 0.35 -0.75 4.34 3.93 2dnlA12 ALA 445 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2dnlA12 SER 446 H 0.08 0.50 -0.35 -0.55 8.46 8.15 2dnlA12 SER 446 HA -0.07 -0.00 0.41 -0.75 4.49 4.08 2dnlA12 SER 446 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 2dnlA12 SER 446 HB3 0.08 0.08 0.01 -0.04 3.93 4.05 2dnlA12 PHE 447 H 0.28 0.49 -0.30 -0.55 8.34 8.25 2dnlA12 PHE 447 HA 0.54 0.16 0.84 -0.75 4.62 5.41 2dnlA12 PHE 447 HB2 0.01 0.00 0.01 -0.04 3.15 3.13 2dnlA12 PHE 447 HB3 0.24 -0.05 0.11 -0.04 3.06 3.32 2dnlA12 PHE 447 HD2 0.04 0.11 -0.09 -0.04 7.28 7.30 2dnlA12 PHE 447 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 2dnlA12 PHE 447 HZ 0.02 -0.00 -0.18 -0.04 7.32 7.12 2dnlA12 ARG 448 H 0.17 0.34 -0.28 -0.55 8.46 8.13 2dnlA12 ARG 448 HA 0.19 0.19 0.74 -0.75 4.34 4.70 2dnlA12 ARG 448 HB2 0.08 0.03 -0.28 -0.04 1.90 1.69 2dnlA12 ARG 448 HB3 0.06 0.06 0.11 -0.04 1.80 2.00 2dnlA12 ARG 448 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.52 2dnlA12 ARG 448 HG3 0.06 0.01 -0.35 -0.04 1.67 1.35 2dnlA12 ARG 448 HD2 0.08 0.02 -0.12 -0.04 3.22 3.16 2dnlA12 ARG 448 HD3 0.05 -0.02 -0.10 -0.04 3.22 3.11 2dnlA12 ARG 449 H 0.02 0.26 0.04 -0.55 8.46 8.23 2dnlA12 ARG 449 HA -0.05 0.02 0.29 -0.75 4.34 3.85 2dnlA12 ARG 449 HB2 -0.27 0.01 0.02 -0.04 1.90 1.63 2dnlA12 ARG 449 HB3 -0.14 -0.00 0.11 -0.04 1.80 1.73 2dnlA12 ARG 449 HG2 -0.19 0.11 0.05 -0.04 1.67 1.60 2dnlA12 ARG 449 HG3 -0.81 -0.05 -0.12 -0.04 1.67 0.65 2dnlA12 ARG 449 HD2 -0.69 0.05 -0.02 -0.04 3.22 2.51 2dnlA12 ARG 449 HD3 -0.44 -0.03 -0.05 -0.04 3.22 2.66 2dnlA12 PHE 450 H 0.24 -0.01 -0.98 -0.55 8.34 7.04 2dnlA12 PHE 450 HA 0.06 0.07 0.48 -0.75 4.62 4.47 2dnlA12 PHE 450 HB2 0.39 0.10 -0.10 -0.04 3.15 3.50 2dnlA12 PHE 450 HB3 0.02 0.06 -0.00 -0.04 3.06 3.09 2dnlA12 PHE 450 HD2 0.13 -0.06 -0.17 -0.04 7.28 7.14 2dnlA12 PHE 450 HE2 -0.05 0.14 -0.03 -0.04 7.38 7.39 2dnlA12 PHE 450 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2dnlA12 GLY 451 H 0.33 0.30 -0.13 -0.55 8.43 8.38 2dnlA12 GLY 451 HA2 0.14 0.03 0.30 -0.51 4.01 3.96 2dnlA12 GLY 451 HA3 0.21 0.01 0.57 -0.51 4.01 4.29 2dnlA12 PRO 452 HA 0.06 0.02 0.43 -0.51 4.44 4.44 2dnlA12 PRO 452 HB2 0.06 -0.07 0.17 -0.04 2.28 2.40 2dnlA12 PRO 452 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2dnlA12 PRO 452 HG2 0.05 0.01 0.12 -0.04 2.03 2.17 2dnlA12 PRO 452 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 2dnlA12 PRO 452 HD2 0.10 0.06 0.24 -0.04 3.68 4.03 2dnlA12 PRO 452 HD3 0.08 0.18 0.18 -0.04 3.65 4.05 2dnlA12 LEU 453 H 0.00 0.16 0.26 -0.55 8.37 8.24 2dnlA12 LEU 453 HA -0.06 0.13 0.76 -0.75 4.35 4.42 2dnlA12 LEU 453 HB2 -0.62 -0.14 -0.14 -0.04 1.64 0.70 2dnlA12 LEU 453 HB3 -0.38 0.22 -0.15 -0.04 1.64 1.28 2dnlA12 LEU 453 HG -0.20 -0.11 -0.47 -0.04 1.64 0.82 2dnlA12 LEU 453 HD13 -0.62 -0.00 -0.14 -0.04 0.93 0.13 2dnlA12 LEU 453 HD23 0.02 0.07 -0.10 -0.04 0.89 0.84 2dnlA12 VAL 454 H -0.18 0.19 -0.06 -0.55 8.24 7.64 2dnlA12 VAL 454 HA -0.09 0.12 0.79 -0.75 4.13 4.20 2dnlA12 VAL 454 HB -0.06 0.06 -0.17 -0.04 2.12 1.90 2dnlA12 VAL 454 HG13 -0.08 0.06 0.01 -0.04 0.97 0.91 2dnlA12 VAL 454 HG23 -0.11 -0.02 -0.10 -0.04 0.95 0.68 2dnlA12 VAL 455 H -0.11 0.15 0.07 -0.55 8.24 7.80 2dnlA12 VAL 455 HA -0.09 0.12 0.64 -0.75 4.13 4.05 2dnlA12 VAL 455 HB -0.07 -0.04 0.11 -0.04 2.12 2.08 2dnlA12 VAL 455 HG13 0.24 0.01 -0.18 -0.04 0.97 0.99 2dnlA12 VAL 455 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 2dnlA12 ASP 456 H -0.09 0.55 0.22 -0.55 8.40 8.53 2dnlA12 ASP 456 HA -0.53 0.13 0.90 -0.75 4.63 4.37 2dnlA12 ASP 456 HB2 -0.16 -0.02 -0.18 -0.04 2.71 2.31 2dnlA12 ASP 456 HB3 -0.08 0.03 0.18 -0.04 2.70 2.79 2dnlA12 TRP 457 H -0.96 0.19 0.08 -0.55 7.97 6.72 2dnlA12 TRP 457 HA 0.05 0.04 0.97 -0.75 4.62 4.92 2dnlA12 TRP 457 HB2 -0.15 0.22 0.21 -0.04 3.23 3.47 2dnlA12 TRP 457 HB3 -0.11 -0.09 0.12 -0.04 3.23 3.11 2dnlA12 TRP 457 HD1 -0.01 0.11 -0.42 -0.04 7.22 6.86 2dnlA12 TRP 457 HE1 0.01 0.13 -0.04 -0.04 10.20 10.26 2dnlA12 TRP 457 HE3 -0.07 -0.06 -0.16 -0.04 7.59 7.26 2dnlA12 TRP 457 HZ2 0.05 0.06 -0.12 -0.04 7.44 7.38 2dnlA12 TRP 457 HZ3 -0.04 -0.06 -0.14 -0.04 7.13 6.85 2dnlA12 TRP 457 HH2 0.03 -0.12 -0.11 -0.04 7.19 6.94 2dnlA12 PRO 458 HA 0.22 -0.01 0.46 -0.51 4.44 4.60 2dnlA12 PRO 458 HB2 0.22 0.03 -0.00 -0.04 2.28 2.48 2dnlA12 PRO 458 HB3 0.30 0.02 0.10 -0.04 2.02 2.39 2dnlA12 PRO 458 HG2 0.16 0.05 0.10 -0.04 2.03 2.30 2dnlA12 PRO 458 HG3 0.45 0.04 0.04 -0.04 2.03 2.52 2dnlA12 PRO 458 HD2 0.13 0.27 0.33 -0.04 3.68 4.38 2dnlA12 PRO 458 HD3 0.39 0.11 0.19 -0.04 3.65 4.30 2dnlA12 HIS 459 H 0.34 0.07 0.19 -0.55 8.41 8.46 2dnlA12 HIS 459 HA 0.09 -0.07 0.36 -0.75 4.63 4.25 2dnlA12 HIS 459 HB2 0.11 0.32 0.20 -0.04 3.26 3.86 2dnlA12 HIS 459 HB3 0.08 -0.03 0.19 -0.04 3.20 3.41 2dnlA12 HIS 459 HD2 0.08 0.02 0.01 -0.04 6.97 7.04 2dnlA12 HIS 459 HE1 0.09 0.01 -0.01 -0.04 7.75 7.80 2dnlA12 LYS 460 H 0.15 -0.04 0.05 -0.55 8.42 8.03 2dnlA12 LYS 460 HA 0.34 0.37 0.82 -0.75 4.32 5.09 2dnlA12 LYS 460 HB2 -0.02 0.21 -0.00 -0.04 1.87 2.02 2dnlA12 LYS 460 HB3 -0.02 -0.17 0.14 -0.04 1.79 1.70 2dnlA12 LYS 460 HG2 0.12 0.06 -0.14 -0.04 1.46 1.45 2dnlA12 LYS 460 HG3 0.17 0.07 0.02 -0.04 1.46 1.68 2dnlA12 LYS 460 HD2 -0.36 -0.02 0.03 -0.04 1.69 1.30 2dnlA12 LYS 460 HD3 -0.11 -0.04 -0.06 -0.04 1.68 1.43 2dnlA12 LYS 460 HE2 -0.08 0.05 -0.01 -0.04 2.99 2.91 2dnlA12 LYS 460 HE3 -0.80 -0.01 0.02 -0.04 2.99 2.16 2dnlA12 ALA 461 H 0.04 0.03 0.10 -0.55 8.40 8.02 2dnlA12 ALA 461 HA 0.02 0.09 0.27 -0.75 4.34 3.97 2dnlA12 ALA 461 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2dnlA12 GLU 462 H 0.04 -0.06 -0.34 -0.55 8.60 7.69 2dnlA12 GLU 462 HA 0.02 0.05 0.36 -0.75 4.29 3.97 2dnlA12 GLU 462 HB2 0.03 -0.05 -0.03 -0.04 2.09 2.00 2dnlA12 GLU 462 HB3 0.02 0.05 -0.06 -0.04 1.99 1.95 2dnlA12 GLU 462 HG2 -0.02 -0.09 0.00 -0.04 2.34 2.20 2dnlA12 GLU 462 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 2dnlA12 SER 463 H 0.09 0.01 -0.41 -0.55 8.46 7.61 2dnlA12 SER 463 HA 0.04 0.00 0.53 -0.75 4.49 4.32 2dnlA12 SER 463 HB2 0.15 0.21 0.32 -0.04 3.95 4.59 2dnlA12 SER 463 HB3 0.07 -0.03 0.11 -0.04 3.93 4.04 2dnlA12 LYS 464 H 0.04 0.31 0.17 -0.55 8.42 8.39 2dnlA12 LYS 464 HA 0.08 0.07 0.39 -0.75 4.32 4.11 2dnlA12 LYS 464 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 2dnlA12 LYS 464 HB3 0.03 -0.06 0.26 -0.04 1.79 1.98 2dnlA12 LYS 464 HG2 0.06 -0.05 -0.02 -0.04 1.46 1.41 2dnlA12 LYS 464 HG3 0.05 0.01 0.02 -0.04 1.46 1.49 2dnlA12 LYS 464 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 2dnlA12 LYS 464 HD3 0.03 0.03 0.06 -0.04 1.68 1.75 2dnlA12 LYS 464 HE2 0.02 0.02 0.08 -0.04 2.99 3.06 2dnlA12 LYS 464 HE3 0.03 -0.02 0.05 -0.04 2.99 3.00 2dnlA12 SER 465 H 0.15 0.69 0.46 -0.55 8.46 9.21 2dnlA12 SER 465 HA 0.12 0.01 0.47 -0.75 4.49 4.34 2dnlA12 SER 465 HB2 -0.03 0.10 -0.47 -0.04 3.95 3.51 2dnlA12 SER 465 HB3 -0.01 0.02 -0.12 -0.04 3.93 3.78 2dnlA12 TYR 466 H 0.06 0.15 0.09 -0.55 8.29 8.04 2dnlA12 TYR 466 HA 0.46 0.19 0.65 -0.75 4.56 5.10 2dnlA12 TYR 466 HB2 0.20 -0.16 0.27 -0.04 3.06 3.33 2dnlA12 TYR 466 HB3 0.18 0.03 0.12 -0.04 2.98 3.26 2dnlA12 TYR 466 HD2 0.05 -0.08 0.12 -0.04 7.15 7.20 2dnlA12 TYR 466 HE2 0.13 0.02 -0.00 -0.04 6.85 6.96 2dnlA12 PHE 467 H 0.17 0.30 -0.80 -0.55 8.34 7.47 2dnlA12 PHE 467 HA -0.41 0.23 0.95 -0.75 4.62 4.63 2dnlA12 PHE 467 HB2 -0.28 -0.11 -0.05 -0.04 3.15 2.67 2dnlA12 PHE 467 HB3 -0.31 0.17 -0.10 -0.04 3.06 2.77 2dnlA12 PHE 467 HD2 -0.57 -0.06 -0.26 -0.04 7.28 6.35 2dnlA12 PHE 467 HE2 -0.34 -0.02 -0.07 -0.04 7.38 6.91 2dnlA12 PHE 467 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.09 2dnlA12 PRO 468 HA -2.37 0.06 0.45 -0.51 4.44 2.07 2dnlA12 PRO 468 HB2 -0.63 0.03 -0.07 -0.04 2.28 1.57 2dnlA12 PRO 468 HB3 -1.37 -0.12 -0.02 -0.04 2.02 0.47 2dnlA12 PRO 468 HG2 -0.48 0.16 -0.03 -0.04 2.03 1.64 2dnlA12 PRO 468 HG3 -0.55 -0.06 -0.09 -0.04 2.03 1.30 2dnlA12 PRO 468 HD2 -0.63 0.18 0.22 -0.04 3.68 3.41 2dnlA12 PRO 468 HD3 -0.93 0.04 0.11 -0.04 3.65 2.83 2dnlA12 PRO 469 HA -0.28 0.07 0.32 -0.51 4.44 4.04 2dnlA12 PRO 469 HB2 -1.88 -0.12 0.06 -0.04 2.28 0.30 2dnlA12 PRO 469 HB3 -0.60 -0.05 0.18 -0.04 2.02 1.51 2dnlA12 PRO 469 HG2 -0.68 0.05 0.21 -0.04 2.03 1.57 2dnlA12 PRO 469 HG3 -0.25 0.29 0.17 -0.04 2.03 2.20 2dnlA12 PRO 469 HD2 -0.49 0.11 0.25 -0.04 3.68 3.51 2dnlA12 PRO 469 HD3 -0.58 0.17 0.19 -0.04 3.65 3.38 2dnlA12 LYS 470 H -0.05 0.08 0.14 -0.55 8.42 8.03 2dnlA12 LYS 470 HA -0.03 0.07 0.38 -0.75 4.32 3.99 2dnlA12 LYS 470 HB2 0.28 -0.09 0.11 -0.04 1.87 2.13 2dnlA12 LYS 470 HB3 0.09 0.05 -0.02 -0.04 1.79 1.87 2dnlA12 LYS 470 HG2 0.03 0.04 0.08 -0.04 1.46 1.57 2dnlA12 LYS 470 HG3 0.06 -0.03 0.11 -0.04 1.46 1.57 2dnlA12 LYS 470 HD2 0.09 -0.02 0.03 -0.04 1.69 1.75 2dnlA12 LYS 470 HD3 0.05 0.02 0.02 -0.04 1.68 1.72 2dnlA12 LYS 470 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2dnlA12 LYS 470 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2dnlA12 GLY 471 H 0.08 -0.06 -0.46 -0.55 8.43 7.45 2dnlA12 GLY 471 HA2 -0.09 0.24 0.32 -0.51 4.01 3.98 2dnlA12 GLY 471 HA3 0.04 0.06 0.44 -0.51 4.01 4.03 2dnlA12 TYR 472 H -0.33 0.34 -0.03 -0.55 8.29 7.72 2dnlA12 TYR 472 HA -0.17 0.31 0.71 -0.75 4.56 4.66 2dnlA12 TYR 472 HB2 0.05 0.04 0.05 -0.04 3.06 3.15 2dnlA12 TYR 472 HB3 -0.03 0.13 0.14 -0.04 2.98 3.17 2dnlA12 TYR 472 HD2 -0.02 0.00 -0.31 -0.04 7.15 6.79 2dnlA12 TYR 472 HE2 -0.07 -0.02 0.00 -0.04 6.85 6.72 2dnlA12 ALA 473 H -0.16 0.62 0.36 -0.55 8.40 8.67 2dnlA12 ALA 473 HA -0.00 0.12 0.80 -0.75 4.34 4.49 2dnlA12 ALA 473 HB3 0.13 -0.01 -0.15 -0.04 1.41 1.34 2dnlA12 PHE 474 H 0.13 0.34 0.07 -0.55 8.34 8.33 2dnlA12 PHE 474 HA 0.04 0.40 1.21 -0.75 4.62 5.52 2dnlA12 PHE 474 HB2 -0.09 0.25 0.26 -0.04 3.15 3.54 2dnlA12 PHE 474 HB3 -0.11 -0.06 -0.01 -0.04 3.06 2.85 2dnlA12 PHE 474 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.17 2dnlA12 PHE 474 HE2 -0.20 -0.02 -0.04 -0.04 7.38 7.09 2dnlA12 PHE 474 HZ -0.55 -0.01 -0.05 -0.04 7.32 6.68 2dnlA12 LEU 475 H 0.03 0.66 0.33 -0.55 8.37 8.84 2dnlA12 LEU 475 HA -0.14 0.17 0.83 -0.75 4.35 4.46 2dnlA12 LEU 475 HB2 -0.14 0.01 0.14 -0.04 1.64 1.60 2dnlA12 LEU 475 HB3 -0.54 0.01 -0.05 -0.04 1.64 1.01 2dnlA12 LEU 475 HG -0.32 -0.01 -0.14 -0.04 1.64 1.13 2dnlA12 LEU 475 HD13 -1.14 0.02 -0.13 -0.04 0.93 -0.35 2dnlA12 LEU 475 HD23 -0.22 0.01 -0.22 -0.04 0.89 0.42 2dnlA12 LEU 476 H -0.13 0.57 0.23 -0.55 8.37 8.48 2dnlA12 LEU 476 HA 0.06 0.12 0.81 -0.75 4.35 4.59 2dnlA12 LEU 476 HB2 -0.05 0.01 0.18 -0.04 1.64 1.74 2dnlA12 LEU 476 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 2dnlA12 LEU 476 HG -0.02 0.02 -0.26 -0.04 1.64 1.34 2dnlA12 LEU 476 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 2dnlA12 LEU 476 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2dnlA12 PHE 477 H 0.22 0.25 -0.27 -0.55 8.34 7.99 2dnlA12 PHE 477 HA 0.03 0.01 0.34 -0.75 4.62 4.25 2dnlA12 PHE 477 HB2 0.02 0.00 -0.13 -0.04 3.15 3.00 2dnlA12 PHE 477 HB3 0.04 0.01 -0.22 -0.04 3.06 2.85 2dnlA12 PHE 477 HD2 0.04 0.08 -0.17 -0.04 7.28 7.19 2dnlA12 PHE 477 HE2 0.05 0.04 -0.06 -0.04 7.38 7.36 2dnlA12 PHE 477 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 2dnlA12 GLN 478 H 0.17 0.56 0.27 -0.55 8.47 8.93 2dnlA12 GLN 478 HA 0.07 0.10 0.54 -0.75 4.36 4.32 2dnlA12 GLN 478 HB2 0.09 0.17 0.25 -0.04 2.15 2.63 2dnlA12 GLN 478 HB3 0.06 -0.07 0.01 -0.04 2.02 1.98 2dnlA12 GLN 478 HG2 0.03 0.04 -0.17 -0.04 2.40 2.27 2dnlA12 GLN 478 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.28 2dnlA12 GLN 478 HE21 0.00 -0.01 -0.14 -0.04 6.97 6.78 2dnlA12 GLN 478 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.56 2dnlA12 GLU 479 H 0.12 0.18 0.06 -0.55 8.60 8.42 2dnlA12 GLU 479 HA 0.05 0.15 0.74 -0.75 4.29 4.48 2dnlA12 GLU 479 HB2 0.07 0.06 0.19 -0.04 2.09 2.37 2dnlA12 GLU 479 HB3 0.04 -0.11 0.05 -0.04 1.99 1.93 2dnlA12 GLU 479 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2dnlA12 GLU 479 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 2dnlA12 GLU 480 H 0.03 0.27 0.16 -0.55 8.60 8.51 2dnlA12 GLU 480 HA 0.03 0.10 0.25 -0.75 4.29 3.92 2dnlA12 GLU 480 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 2dnlA12 GLU 480 HB3 0.00 0.09 0.04 -0.04 1.99 2.07 2dnlA12 GLU 480 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 2dnlA12 GLU 480 HG3 0.02 0.04 0.13 -0.04 2.34 2.50 2dnlA12 SER 481 H 0.01 0.04 -0.42 -0.55 8.46 7.54 2dnlA12 SER 481 HA -0.01 0.07 0.36 -0.75 4.49 4.15 2dnlA12 SER 481 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 2dnlA12 SER 481 HB3 0.01 0.06 0.02 -0.04 3.93 3.97 2dnlA12 SER 482 H 0.01 0.37 -0.23 -0.55 8.46 8.06 2dnlA12 SER 482 HA 0.01 0.09 0.33 -0.75 4.49 4.17 2dnlA12 SER 482 HB2 0.11 0.02 -0.24 -0.04 3.95 3.80 2dnlA12 SER 482 HB3 0.10 -0.08 0.06 -0.04 3.93 3.97 2dnlA12 VAL 483 H -0.15 0.39 -0.56 -0.55 8.24 7.37 2dnlA12 VAL 483 HA -0.58 0.02 0.37 -0.75 4.13 3.19 2dnlA12 VAL 483 HB -0.09 0.14 0.13 -0.04 2.12 2.26 2dnlA12 VAL 483 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.77 2dnlA12 VAL 483 HG23 -0.08 -0.03 0.00 -0.04 0.95 0.80 2dnlA12 GLN 484 H -0.08 0.30 -0.05 -0.55 8.47 8.09 2dnlA12 GLN 484 HA -0.05 0.03 0.36 -0.75 4.36 3.95 2dnlA12 GLN 484 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.21 2dnlA12 GLN 484 HB3 -0.02 0.05 0.16 -0.04 2.02 2.16 2dnlA12 GLN 484 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.36 2dnlA12 GLN 484 HG3 -0.00 -0.00 -0.15 -0.04 2.39 2.19 2dnlA12 GLN 484 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.87 2dnlA12 GLN 484 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2dnlA12 ALA 485 H -0.02 0.33 -0.16 -0.55 8.40 8.00 2dnlA12 ALA 485 HA 0.06 -0.01 0.32 -0.75 4.34 3.95 2dnlA12 ALA 485 HB3 0.17 0.02 0.05 -0.04 1.41 1.60 2dnlA12 LEU 486 H -0.16 0.38 -0.37 -0.55 8.37 7.68 2dnlA12 LEU 486 HA -0.40 -0.03 0.36 -0.75 4.35 3.54 2dnlA12 LEU 486 HB2 -0.78 0.04 0.13 -0.04 1.64 0.99 2dnlA12 LEU 486 HB3 -0.34 0.14 0.20 -0.04 1.64 1.60 2dnlA12 LEU 486 HG -0.17 -0.01 -0.18 -0.04 1.64 1.24 2dnlA12 LEU 486 HD13 -0.83 -0.02 -0.02 -0.04 0.93 0.02 2dnlA12 LEU 486 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2dnlA12 ILE 487 H -0.11 0.50 0.03 -0.55 8.25 8.11 2dnlA12 ILE 487 HA -0.03 -0.02 0.38 -0.75 4.18 3.76 2dnlA12 ILE 487 HB -0.03 0.07 0.19 -0.04 1.89 2.08 2dnlA12 ILE 487 HG12 -0.03 -0.03 0.07 -0.04 1.49 1.45 2dnlA12 ILE 487 HG13 -0.08 0.13 0.10 -0.04 1.21 1.32 2dnlA12 ILE 487 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2dnlA12 ILE 487 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.74 2dnlA12 ASP 488 H 0.00 0.46 -0.13 -0.55 8.40 8.18 2dnlA12 ASP 488 HA 0.02 -0.02 0.32 -0.75 4.63 4.20 2dnlA12 ASP 488 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2dnlA12 ASP 488 HB3 0.05 0.08 0.03 -0.04 2.70 2.81 2dnlA12 ALA 489 H 0.08 0.46 -0.25 -0.55 8.40 8.14 2dnlA12 ALA 489 HA 0.08 -0.07 0.45 -0.75 4.34 4.05 2dnlA12 ALA 489 HB3 0.25 -0.01 0.11 -0.04 1.41 1.72 2dnlA12 CYS 490 H 0.04 0.63 -0.05 -0.55 8.50 8.57 2dnlA12 CYS 490 HA 0.07 -0.10 0.48 -0.75 4.58 4.27 2dnlA12 CYS 490 HB2 0.01 0.14 0.24 -0.04 2.97 3.32 2dnlA12 CYS 490 HB3 0.02 -0.21 -0.04 -0.04 2.97 2.70 2dnlA12 LEU 491 H 0.08 0.20 0.43 -0.55 8.37 8.54 2dnlA12 LEU 491 HA 0.06 0.09 0.38 -0.75 4.35 4.13 2dnlA12 LEU 491 HB2 0.12 -0.02 0.09 -0.04 1.64 1.80 2dnlA12 LEU 491 HB3 0.07 -0.11 0.21 -0.04 1.64 1.77 2dnlA12 LEU 491 HG 0.06 0.12 0.27 -0.04 1.64 2.05 2dnlA12 LEU 491 HD13 0.05 -0.04 0.03 -0.04 0.93 0.92 2dnlA12 LEU 491 HD23 0.04 0.00 0.10 -0.04 0.89 0.99 2dnlA12 GLU 492 H 0.08 0.18 0.20 -0.55 8.60 8.51 2dnlA12 GLU 492 HA 0.13 0.25 0.83 -0.75 4.29 4.75 2dnlA12 GLU 492 HB2 0.04 0.16 -0.22 -0.04 2.09 2.03 2dnlA12 GLU 492 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.95 2dnlA12 GLU 492 HG2 0.05 -0.11 -0.29 -0.04 2.34 1.95 2dnlA12 GLU 492 HG3 0.05 0.16 -0.26 -0.04 2.34 2.25 2dnlA12 GLU 493 H 0.23 0.48 0.10 -0.55 8.60 8.86 2dnlA12 GLU 493 HA 0.06 0.22 0.98 -0.75 4.29 4.80 2dnlA12 GLU 493 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 2dnlA12 GLU 493 HB3 0.23 -0.11 0.13 -0.04 1.99 2.20 2dnlA12 GLU 493 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.21 2dnlA12 GLU 493 HG3 0.03 0.00 -0.20 -0.04 2.34 2.13 2dnlA12 ASP 494 H 0.19 0.17 0.08 -0.55 8.40 8.29 2dnlA12 ASP 494 HA 0.05 0.25 0.93 -0.75 4.63 5.11 2dnlA12 ASP 494 HB2 0.05 0.05 -0.01 -0.04 2.71 2.75 2dnlA12 ASP 494 HB3 0.08 -0.01 0.19 -0.04 2.70 2.92 2dnlA12 GLY 495 H 0.05 0.25 -0.18 -0.55 8.43 8.00 2dnlA12 GLY 495 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2dnlA12 GLY 495 HA3 0.02 0.12 0.54 -0.51 4.01 4.18 2dnlA12 LYS 496 H 0.06 0.01 -0.90 -0.55 8.42 7.04 2dnlA12 LYS 496 HA -0.07 0.19 0.80 -0.75 4.32 4.48 2dnlA12 LYS 496 HB2 0.02 -0.09 0.03 -0.04 1.87 1.78 2dnlA12 LYS 496 HB3 -0.33 0.13 0.04 -0.04 1.79 1.59 2dnlA12 LYS 496 HG2 -0.04 0.02 0.00 -0.04 1.46 1.40 2dnlA12 LYS 496 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.30 2dnlA12 LYS 496 HD2 0.10 -0.02 0.01 -0.04 1.69 1.73 2dnlA12 LYS 496 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2dnlA12 LYS 496 HE2 0.03 0.04 0.01 -0.04 2.99 3.04 2dnlA12 LYS 496 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 2dnlA12 LEU 497 H -0.22 0.12 0.18 -0.55 8.37 7.90 2dnlA12 LEU 497 HA -0.05 0.32 0.88 -0.75 4.35 4.75 2dnlA12 LEU 497 HB2 -0.11 0.05 0.15 -0.04 1.64 1.68 2dnlA12 LEU 497 HB3 -0.04 0.12 0.13 -0.04 1.64 1.81 2dnlA12 LEU 497 HG -0.05 -0.16 0.01 -0.04 1.64 1.40 2dnlA12 LEU 497 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.92 2dnlA12 LEU 497 HD23 0.00 0.10 -0.06 -0.04 0.89 0.89 2dnlA12 TYR 498 H 0.06 0.57 -0.01 -0.55 8.29 8.36 2dnlA12 TYR 498 HA 0.03 0.13 0.66 -0.75 4.56 4.62 2dnlA12 TYR 498 HB2 0.02 -0.08 -0.19 -0.04 3.06 2.77 2dnlA12 TYR 498 HB3 0.02 0.01 -0.15 -0.04 2.98 2.82 2dnlA12 TYR 498 HD2 0.01 -0.00 -0.37 -0.04 7.15 6.75 2dnlA12 TYR 498 HE2 0.01 -0.14 -0.09 -0.04 6.85 6.59 2dnlA12 LEU 499 H 0.15 0.55 0.24 -0.55 8.37 8.77 2dnlA12 LEU 499 HA 0.09 0.16 1.02 -0.75 4.35 4.87 2dnlA12 LEU 499 HB2 0.12 -0.01 -0.07 -0.04 1.64 1.65 2dnlA12 LEU 499 HB3 0.16 -0.03 -0.01 -0.04 1.64 1.72 2dnlA12 LEU 499 HG 0.01 0.11 -0.10 -0.04 1.64 1.61 2dnlA12 LEU 499 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.96 2dnlA12 LEU 499 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2dnlA12 CYS 500 H 0.05 0.18 0.15 -0.55 8.50 8.32 2dnlA12 CYS 500 HA 0.03 0.26 0.58 -0.75 4.58 4.70 2dnlA12 CYS 500 HB2 0.01 0.00 0.09 -0.04 2.97 3.04 2dnlA12 CYS 500 HB3 0.01 -0.05 -0.14 -0.04 2.97 2.75 2dnlA12 VAL 501 H 0.01 0.51 0.24 -0.55 8.24 8.46 2dnlA12 VAL 501 HA -0.05 0.17 0.96 -0.75 4.13 4.45 2dnlA12 VAL 501 HB -0.00 -0.01 -0.06 -0.04 2.12 2.01 2dnlA12 VAL 501 HG13 -0.06 0.03 -0.21 -0.04 0.97 0.69 2dnlA12 VAL 501 HG23 0.04 -0.00 0.14 -0.04 0.95 1.09 2dnlA12 SER 502 H -0.03 0.19 0.09 -0.55 8.46 8.16 2dnlA12 SER 502 HA -0.01 0.17 0.52 -0.75 4.49 4.42 2dnlA12 SER 502 HB2 -0.01 0.06 -0.08 -0.04 3.95 3.87 2dnlA12 SER 502 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.84 2dnlA12 SER 503 H -0.01 0.58 0.07 -0.55 8.46 8.57 2dnlA12 SER 503 HA -0.01 0.21 0.87 -0.75 4.49 4.80 2dnlA12 SER 503 HB2 -0.01 0.14 0.12 -0.04 3.95 4.15 2dnlA12 SER 503 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 2dnlA12 PRO 504 HA -0.00 0.07 0.28 -0.51 4.44 4.27 2dnlA12 PRO 504 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2dnlA12 PRO 504 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dnlA12 PRO 504 HG2 -0.00 0.02 0.08 -0.04 2.03 2.10 2dnlA12 PRO 504 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2dnlA12 PRO 504 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2dnlA12 PRO 504 HD3 -0.01 0.19 0.18 -0.04 3.65 3.98 2dnlA12 THR 505 H -0.00 -0.12 -0.99 -0.55 8.28 6.62 2dnlA12 THR 505 HA -0.00 0.21 0.87 -0.75 4.39 4.71 2dnlA12 THR 505 HB 0.00 0.02 -0.04 -0.04 4.32 4.26 2dnlA12 THR 505 HG23 0.01 0.02 -0.22 -0.04 1.22 0.98 2dnlA12 ILE 506 H -0.00 0.00 0.02 -0.55 8.25 7.72 2dnlA12 ILE 506 HA -0.00 0.02 0.48 -0.75 4.18 3.92 2dnlA12 ILE 506 HB -0.01 -0.05 0.22 -0.04 1.89 2.01 2dnlA12 ILE 506 HG12 -0.01 -0.11 0.09 -0.04 1.49 1.43 2dnlA12 ILE 506 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.24 2dnlA12 ILE 506 HG23 -0.00 0.04 -0.02 -0.04 0.93 0.91 2dnlA12 ILE 506 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.85 2dnlA12 LYS 507 H -0.00 0.11 0.28 -0.55 8.42 8.25 2dnlA12 LYS 507 HA -0.00 0.03 0.30 -0.75 4.32 3.89 2dnlA12 LYS 507 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.90 2dnlA12 LYS 507 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 2dnlA12 LYS 507 HG2 -0.00 0.11 0.11 -0.04 1.46 1.64 2dnlA12 LYS 507 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 2dnlA12 LYS 507 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.68 2dnlA12 LYS 507 HD3 -0.00 0.01 0.05 -0.04 1.68 1.69 2dnlA12 LYS 507 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2dnlA12 LYS 507 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 2dnlA12 ASP 508 H -0.00 0.04 0.10 -0.55 8.40 7.99 2dnlA12 ASP 508 HA -0.00 0.05 -0.12 -0.75 4.63 3.80 2dnlA12 ASP 508 HB2 -0.00 -0.01 -0.13 -0.04 2.71 2.53 2dnlA12 ASP 508 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 2dnlA12 LYS 509 H 0.01 0.50 0.32 -0.55 8.42 8.69 2dnlA12 LYS 509 HA 0.00 0.18 0.91 -0.75 4.32 4.66 2dnlA12 LYS 509 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 2dnlA12 LYS 509 HB3 0.02 -0.03 0.17 -0.04 1.79 1.90 2dnlA12 LYS 509 HG2 0.01 0.13 -0.03 -0.04 1.46 1.53 2dnlA12 LYS 509 HG3 0.02 0.04 -0.19 -0.04 1.46 1.29 2dnlA12 LYS 509 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2dnlA12 LYS 509 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2dnlA12 LYS 509 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2dnlA12 LYS 509 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2dnlA12 PRO 510 HA 0.06 0.17 0.39 -0.51 4.44 4.55 2dnlA12 PRO 510 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 2dnlA12 PRO 510 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.94 2dnlA12 PRO 510 HG2 -0.02 0.01 0.14 -0.04 2.03 2.12 2dnlA12 PRO 510 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 2dnlA12 PRO 510 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 2dnlA12 PRO 510 HD3 -0.00 0.20 0.20 -0.04 3.65 4.01 2dnlA12 VAL 511 H 0.09 0.60 0.38 -0.55 8.24 8.77 2dnlA12 VAL 511 HA 0.06 0.24 0.73 -0.75 4.13 4.40 2dnlA12 VAL 511 HB 0.02 -0.08 -0.18 -0.04 2.12 1.84 2dnlA12 VAL 511 HG13 0.06 0.04 -0.26 -0.04 0.97 0.77 2dnlA12 VAL 511 HG23 0.18 0.05 -0.07 -0.04 0.95 1.07 2dnlA12 GLN 512 H -0.01 0.56 0.34 -0.55 8.47 8.82 2dnlA12 GLN 512 HA -0.07 0.18 0.66 -0.75 4.36 4.38 2dnlA12 GLN 512 HB2 0.06 0.05 0.16 -0.04 2.15 2.37 2dnlA12 GLN 512 HB3 -0.15 -0.12 0.25 -0.04 2.02 1.96 2dnlA12 GLN 512 HG2 -0.06 -0.03 -0.15 -0.04 2.40 2.12 2dnlA12 GLN 512 HG3 -0.22 0.13 0.02 -0.04 2.39 2.28 2dnlA12 GLN 512 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2dnlA12 GLN 512 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.70 2dnlA12 ILE 513 H -0.12 0.27 0.09 -0.55 8.25 7.95 2dnlA12 ILE 513 HA -0.06 0.24 0.80 -0.75 4.18 4.41 2dnlA12 ILE 513 HB -0.01 0.01 0.09 -0.04 1.89 1.93 2dnlA12 ILE 513 HG12 0.07 0.08 -0.08 -0.04 1.49 1.52 2dnlA12 ILE 513 HG13 0.16 0.01 -0.09 -0.04 1.21 1.25 2dnlA12 ILE 513 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2dnlA12 ILE 513 HD13 0.16 -0.01 -0.26 -0.04 0.88 0.74 2dnlA12 ARG 514 H 0.05 0.81 0.26 -0.55 8.46 9.03 2dnlA12 ARG 514 HA 0.05 0.25 0.97 -0.75 4.34 4.86 2dnlA12 ARG 514 HB2 0.12 0.01 -0.05 -0.04 1.90 1.93 2dnlA12 ARG 514 HB3 0.44 -0.01 0.17 -0.04 1.80 2.36 2dnlA12 ARG 514 HG2 0.22 -0.10 -0.09 -0.04 1.67 1.65 2dnlA12 ARG 514 HG3 0.08 0.11 -0.18 -0.04 1.67 1.64 2dnlA12 ARG 514 HD2 0.05 0.03 -0.03 -0.04 3.22 3.23 2dnlA12 ARG 514 HD3 0.17 -0.03 -0.02 -0.04 3.22 3.30 2dnlA12 PRO 515 HA 0.17 0.03 0.51 -0.51 4.44 4.63 2dnlA12 PRO 515 HB2 0.04 -0.05 0.22 -0.04 2.28 2.44 2dnlA12 PRO 515 HB3 0.06 0.18 0.12 -0.04 2.02 2.34 2dnlA12 PRO 515 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 2dnlA12 PRO 515 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2dnlA12 PRO 515 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 2dnlA12 PRO 515 HD3 0.03 0.23 -0.16 -0.04 3.65 3.71 2dnlA12 TRP 516 H 0.45 -0.15 0.44 -0.55 7.97 8.16 2dnlA12 TRP 516 HA 0.09 -0.05 0.34 -0.75 4.62 4.24 2dnlA12 TRP 516 HB2 0.27 -0.03 -0.05 -0.04 3.23 3.37 2dnlA12 TRP 516 HB3 0.09 0.01 -0.20 -0.04 3.23 3.09 2dnlA12 TRP 516 HD1 -0.05 -0.09 -0.44 -0.04 7.22 6.60 2dnlA12 TRP 516 HE1 -0.11 -0.06 -0.09 -0.04 10.20 9.90 2dnlA12 TRP 516 HE3 0.12 0.05 0.02 -0.04 7.59 7.74 2dnlA12 TRP 516 HZ2 -0.11 -0.03 -0.00 -0.04 7.44 7.26 2dnlA12 TRP 516 HZ3 -0.20 0.00 -0.01 -0.04 7.13 6.88 2dnlA12 TRP 516 HH2 -0.09 -0.02 -0.00 -0.04 7.19 7.04 2dnlA12 ASN 517 H -0.89 0.08 0.14 -0.55 8.53 7.31 2dnlA12 ASN 517 HA -0.07 0.13 0.94 -0.75 4.76 5.00 2dnlA12 ASN 517 HB2 -0.39 -0.05 0.18 -0.04 2.88 2.58 2dnlA12 ASN 517 HB3 -0.17 -0.02 -0.01 -0.04 2.79 2.55 2dnlA12 ASN 517 HD21 -0.19 -0.07 0.01 -0.04 7.03 6.74 2dnlA12 ASN 517 HD22 -0.10 0.04 -0.02 -0.04 7.74 7.62 2dnlA12 LEU 518 H 0.05 0.23 0.16 -0.55 8.37 8.26 2dnlA12 LEU 518 HA 0.10 0.13 0.95 -0.75 4.35 4.76 2dnlA12 LEU 518 HB2 0.31 0.04 -0.09 -0.04 1.64 1.86 2dnlA12 LEU 518 HB3 0.14 0.01 0.08 -0.04 1.64 1.84 2dnlA12 LEU 518 HG 0.08 0.02 -0.31 -0.04 1.64 1.38 2dnlA12 LEU 518 HD13 0.11 -0.01 0.05 -0.04 0.93 1.04 2dnlA12 LEU 518 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 2dnlA12 SER 519 H 0.04 0.00 0.18 -0.55 8.46 8.13 2dnlA12 SER 519 HA 0.02 0.29 0.93 -0.75 4.49 4.98 2dnlA12 SER 519 HB2 0.00 0.05 -0.03 -0.04 3.95 3.94 2dnlA12 SER 519 HB3 -0.01 0.03 -0.10 -0.04 3.93 3.81 2dnlA12 ASP 520 H 0.03 -0.04 0.15 -0.55 8.40 8.00 2dnlA12 ASP 520 HA 0.01 0.06 0.33 -0.75 4.63 4.28 2dnlA12 ASP 520 HB2 0.03 -0.09 0.13 -0.04 2.71 2.73 2dnlA12 ASP 520 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 2dnlA12 SER 521 H 0.04 -0.09 -0.38 -0.55 8.46 7.48 2dnlA12 SER 521 HA 0.00 0.02 0.44 -0.75 4.49 4.20 2dnlA12 SER 521 HB2 0.07 -0.04 -0.01 -0.04 3.95 3.92 2dnlA12 SER 521 HB3 0.08 0.02 -0.07 -0.04 3.93 3.93 2dnlA12 ASP 522 H -0.01 0.16 0.19 -0.55 8.40 8.20 2dnlA12 ASP 522 HA 0.21 -0.02 0.45 -0.75 4.63 4.51 2dnlA12 ASP 522 HB2 0.05 0.32 -0.41 -0.04 2.71 2.63 2dnlA12 ASP 522 HB3 0.05 -0.05 -0.10 -0.04 2.70 2.55 2dnlA12 PHE 523 H 0.44 0.14 0.14 -0.55 8.34 8.50 2dnlA12 PHE 523 HA 0.00 0.11 0.74 -0.75 4.62 4.72 2dnlA12 PHE 523 HB2 0.00 0.00 0.12 -0.04 3.15 3.24 2dnlA12 PHE 523 HB3 0.00 0.02 -0.03 -0.04 3.06 3.02 2dnlA12 PHE 523 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 2dnlA12 PHE 523 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2dnlA12 PHE 523 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 2dnlA12 VAL 524 H 0.03 0.21 0.17 -0.55 8.24 8.10 2dnlA12 VAL 524 HA 0.06 0.15 0.84 -0.75 4.13 4.42 2dnlA12 VAL 524 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2dnlA12 VAL 524 HG13 0.02 0.01 -0.09 -0.04 0.97 0.86 2dnlA12 VAL 524 HG23 0.03 0.03 -0.40 -0.04 0.95 0.58 2dnlA12 MET 525 H 0.04 0.26 0.13 -0.55 8.47 8.36 2dnlA12 MET 525 HA 0.02 0.16 0.79 -0.75 4.52 4.75 2dnlA12 MET 525 HB2 0.05 0.01 -0.13 -0.04 2.15 2.04 2dnlA12 MET 525 HB3 0.03 -0.00 -0.01 -0.04 2.03 2.00 2dnlA12 MET 525 HG2 0.03 -0.02 0.08 -0.04 2.63 2.67 2dnlA12 MET 525 HG3 0.04 0.14 -0.19 -0.04 2.56 2.52 2dnlA12 MET 525 HE3 0.04 0.03 -0.04 -0.04 2.10 2.09 2dnlA12 ASP 526 H 0.02 0.10 0.17 -0.55 8.40 8.14 2dnlA12 ASP 526 HA 0.01 0.20 0.84 -0.75 4.63 4.93 2dnlA12 ASP 526 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 2dnlA12 ASP 526 HB3 0.01 -0.04 0.19 -0.04 2.70 2.82 2dnlA12 SER 527 H 0.01 0.10 0.21 -0.55 8.46 8.24 2dnlA12 SER 527 HA 0.01 0.21 0.75 -0.75 4.49 4.71 2dnlA12 SER 527 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2dnlA12 SER 527 HB3 0.01 0.06 -0.14 -0.04 3.93 3.81 2dnlA12 GLY 528 H 0.01 0.11 0.07 -0.55 8.43 8.07 2dnlA12 GLY 528 HA2 0.01 0.00 0.38 -0.51 4.01 3.90 2dnlA12 GLY 528 HA3 0.01 0.22 0.89 -0.51 4.01 4.62 2dnlA12 PRO 529 HA 0.00 0.13 0.51 -0.51 4.44 4.57 2dnlA12 PRO 529 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2dnlA12 PRO 529 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2dnlA12 PRO 529 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2dnlA12 PRO 529 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2dnlA12 PRO 529 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 2dnlA12 PRO 529 HD3 0.01 0.11 0.20 -0.04 3.65 3.92 2dnlA12 SER 530 H -0.00 0.14 0.08 -0.55 8.46 8.13 2dnlA12 SER 530 HA -0.00 0.19 0.53 -0.75 4.49 4.45 2dnlA12 SER 530 HB2 -0.02 0.05 0.14 -0.04 3.95 4.07 2dnlA12 SER 530 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 2dnlA12 SER 531 H 0.00 0.31 -0.82 -0.55 8.46 7.40 2dnlA12 SER 531 HA 0.00 -0.02 0.26 -0.75 4.49 3.97 2dnlA12 SER 531 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2dnlA12 SER 531 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 2dnlA12 GLY 532 H 0.00 0.07 0.08 -0.55 8.43 8.03 2dnlA12 GLY 532 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 2dnlA12 GLY 532 HA3 0.00 0.07 0.19 -0.51 4.01 3.76