============================================================================= 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 3 1.000 3.305 0.043 -15.569 -99.200 -91.000 HIS 6 0.900 -0.605 -8.803 -9.396 -99.200 -91.000 PHE 24 1.000 -1.579 9.997 -5.217 -99.200 -91.000 TRP 40 1.040 -3.085 -2.795 8.583 -99.200 -91.000 TRP6 40 1.020 -3.770 -1.692 6.589 -99.200 -91.000 TYR 54 0.840 6.240 3.289 2.730 -99.200 -91.000 PHE 56 1.000 -0.055 2.512 8.561 -99.200 -91.000 PHE 60 1.000 -7.383 4.014 11.255 -99.200 -91.000 TRP 71 1.040 2.829 4.909 -2.258 -99.200 -91.000 TRP6 71 1.020 3.322 2.976 -1.007 -99.200 -91.000 HIS 79 0.900 2.409 14.395 8.423 -99.200 -91.000 TRP 87 1.040 8.161 5.721 4.424 -99.200 -91.000 TRP6 87 1.020 8.833 4.311 6.184 -99.200 -91.000 TRP 93 1.040 12.450 5.108 -5.892 -99.200 -91.000 TRP6 93 1.020 12.684 3.300 -7.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivtA12 SER 428 H 0.00 0.58 0.28 -0.55 8.46 8.78 1ivtA12 SER 428 HA 0.03 -0.07 0.22 -0.75 4.49 3.92 1ivtA12 SER 428 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 1ivtA12 SER 428 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 1ivtA12 SER 429 H 0.04 0.53 0.20 -0.55 8.46 8.68 1ivtA12 SER 429 HA 0.09 0.05 0.37 -0.75 4.49 4.25 1ivtA12 SER 429 HB2 0.03 -0.02 -0.09 -0.04 3.95 3.82 1ivtA12 SER 429 HB3 0.06 -0.08 0.21 -0.04 3.93 4.09 1ivtA12 PHE 430 H 0.12 0.33 0.19 -0.55 8.34 8.43 1ivtA12 PHE 430 HA 0.01 0.23 0.64 -0.75 4.62 4.74 1ivtA12 PHE 430 HB2 0.01 0.02 -0.25 -0.04 3.15 2.89 1ivtA12 PHE 430 HB3 0.02 -0.01 -0.06 -0.04 3.06 2.96 1ivtA12 PHE 430 HD2 0.02 0.07 -0.03 -0.04 7.28 7.30 1ivtA12 PHE 430 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1ivtA12 PHE 430 HZ 0.04 -0.09 -0.08 -0.04 7.32 7.15 1ivtA12 SER 431 H -0.42 0.49 0.33 -0.55 8.46 8.32 1ivtA12 SER 431 HA 0.08 0.08 0.59 -0.75 4.49 4.49 1ivtA12 SER 431 HB2 -0.10 -0.08 0.02 -0.04 3.95 3.75 1ivtA12 SER 431 HB3 -0.01 0.07 0.02 -0.04 3.93 3.97 1ivtA12 GLN 432 H 0.10 0.23 0.22 -0.55 8.47 8.47 1ivtA12 GLN 432 HA 0.15 0.11 0.98 -0.75 4.36 4.85 1ivtA12 GLN 432 HB2 0.16 -0.01 0.10 -0.04 2.15 2.36 1ivtA12 GLN 432 HB3 0.09 0.00 0.17 -0.04 2.02 2.24 1ivtA12 GLN 432 HG2 0.05 0.01 0.00 -0.04 2.40 2.42 1ivtA12 GLN 432 HG3 0.05 0.02 -0.21 -0.04 2.39 2.21 1ivtA12 GLN 432 HE21 0.06 -0.03 0.06 -0.04 6.97 7.03 1ivtA12 GLN 432 HE22 0.06 0.23 0.14 -0.04 7.69 8.08 1ivtA12 HIS 433 H 0.12 0.54 0.41 -0.55 8.41 8.94 1ivtA12 HIS 433 HA -0.01 0.13 0.81 -0.75 4.63 4.80 1ivtA12 HIS 433 HB2 -0.03 0.05 -0.09 -0.04 3.26 3.16 1ivtA12 HIS 433 HB3 -0.03 0.02 -0.02 -0.04 3.20 3.13 1ivtA12 HIS 433 HD2 -0.03 0.03 -0.05 -0.04 6.97 6.88 1ivtA12 HIS 433 HE1 -0.05 -0.03 -0.22 -0.04 7.75 7.42 1ivtA12 ALA 434 H -0.40 0.39 0.27 -0.55 8.40 8.12 1ivtA12 ALA 434 HA -0.29 0.01 0.40 -0.75 4.34 3.71 1ivtA12 ALA 434 HB3 -0.10 0.05 0.24 -0.04 1.41 1.56 1ivtA12 ARG 435 H -0.17 0.58 0.26 -0.55 8.46 8.57 1ivtA12 ARG 435 HA -0.13 0.08 0.67 -0.75 4.34 4.20 1ivtA12 ARG 435 HB2 -0.05 -0.06 0.04 -0.04 1.90 1.78 1ivtA12 ARG 435 HB3 -0.06 0.06 0.04 -0.04 1.80 1.79 1ivtA12 ARG 435 HG2 -0.35 -0.08 -0.34 -0.04 1.67 0.86 1ivtA12 ARG 435 HG3 0.01 0.00 -0.06 -0.04 1.67 1.59 1ivtA12 ARG 435 HD2 -0.06 0.00 0.08 -0.04 3.22 3.20 1ivtA12 ARG 435 HD3 -0.15 0.15 0.21 -0.04 3.22 3.39 1ivtA12 THR 436 H -0.07 0.31 0.23 -0.55 8.28 8.20 1ivtA12 THR 436 HA -0.07 0.06 0.86 -0.75 4.39 4.48 1ivtA12 THR 436 HB -0.07 -0.03 -0.16 -0.04 4.32 4.02 1ivtA12 THR 436 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.12 1ivtA12 SER 437 H -0.05 0.76 0.44 -0.55 8.46 9.06 1ivtA12 SER 437 HA -0.03 0.07 0.59 -0.75 4.49 4.37 1ivtA12 SER 437 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.83 1ivtA12 SER 437 HB3 -0.03 0.02 0.23 -0.04 3.93 4.10 1ivtA12 GLY 438 H -0.01 0.50 0.08 -0.55 8.43 8.46 1ivtA12 GLY 438 HA2 -0.01 0.08 0.40 -0.51 4.01 3.96 1ivtA12 GLY 438 HA3 -0.01 0.15 0.67 -0.51 4.01 4.32 1ivtA12 ARG 439 H 0.00 0.27 -0.02 -0.55 8.46 8.17 1ivtA12 ARG 439 HA 0.02 0.13 0.45 -0.75 4.34 4.19 1ivtA12 ARG 439 HB2 0.02 0.18 0.16 -0.04 1.90 2.22 1ivtA12 ARG 439 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 1ivtA12 ARG 439 HG2 0.04 0.01 -0.11 -0.04 1.67 1.57 1ivtA12 ARG 439 HG3 0.03 0.04 -0.02 -0.04 1.67 1.67 1ivtA12 ARG 439 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1ivtA12 ARG 439 HD3 0.01 -0.09 -0.04 -0.04 3.22 3.06 1ivtA12 VAL 440 H 0.01 0.16 -0.64 -0.55 8.24 7.21 1ivtA12 VAL 440 HA 0.06 0.24 0.72 -0.75 4.13 4.40 1ivtA12 VAL 440 HB 0.00 -0.06 -0.13 -0.04 2.12 1.88 1ivtA12 VAL 440 HG13 0.09 0.03 -0.03 -0.04 0.97 1.02 1ivtA12 VAL 440 HG23 0.15 0.02 -0.16 -0.04 0.95 0.92 1ivtA12 ALA 441 H 0.02 0.87 0.37 -0.55 8.40 9.11 1ivtA12 ALA 441 HA -0.03 0.02 0.53 -0.75 4.34 4.10 1ivtA12 ALA 441 HB3 -0.01 0.04 -0.11 -0.04 1.41 1.29 1ivtA12 VAL 442 H -0.06 0.22 -0.01 -0.55 8.24 7.84 1ivtA12 VAL 442 HA -0.05 0.12 0.87 -0.75 4.13 4.32 1ivtA12 VAL 442 HB -0.08 0.04 0.05 -0.04 2.12 2.08 1ivtA12 VAL 442 HG13 -0.12 0.00 -0.18 -0.04 0.97 0.63 1ivtA12 VAL 442 HG23 -0.11 -0.01 -0.29 -0.04 0.95 0.51 1ivtA12 GLU 443 H -0.02 0.35 0.16 -0.55 8.60 8.54 1ivtA12 GLU 443 HA -0.02 0.07 0.25 -0.75 4.29 3.84 1ivtA12 GLU 443 HB2 -0.00 -0.04 -0.05 -0.04 2.09 1.95 1ivtA12 GLU 443 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.96 1ivtA12 GLU 443 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.24 1ivtA12 GLU 443 HG3 -0.00 0.01 -0.10 -0.04 2.34 2.20 1ivtA12 GLU 444 H -0.01 0.42 0.09 -0.55 8.60 8.55 1ivtA12 GLU 444 HA 0.00 0.10 0.65 -0.75 4.29 4.29 1ivtA12 GLU 444 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1ivtA12 GLU 444 HB3 0.03 0.01 -0.05 -0.04 1.99 1.94 1ivtA12 GLU 444 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1ivtA12 GLU 444 HG3 0.00 -0.03 -0.32 -0.04 2.34 1.95 1ivtA12 VAL 445 H -0.01 0.29 -0.03 -0.55 8.24 7.94 1ivtA12 VAL 445 HA -0.07 0.13 0.99 -0.75 4.13 4.42 1ivtA12 VAL 445 HB -0.05 -0.05 0.00 -0.04 2.12 1.99 1ivtA12 VAL 445 HG13 -0.20 0.01 -0.06 -0.04 0.97 0.68 1ivtA12 VAL 445 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1ivtA12 ASP 446 H -0.01 0.78 0.22 -0.55 8.40 8.84 1ivtA12 ASP 446 HA 0.04 0.12 0.68 -0.75 4.63 4.71 1ivtA12 ASP 446 HB2 0.25 0.17 0.15 -0.04 2.71 3.24 1ivtA12 ASP 446 HB3 0.13 -0.03 0.21 -0.04 2.70 2.97 1ivtA12 GLU 447 H 0.02 0.16 -0.33 -0.55 8.60 7.92 1ivtA12 GLU 447 HA 0.11 0.03 0.27 -0.75 4.29 3.95 1ivtA12 GLU 447 HB2 0.05 0.07 -0.13 -0.04 2.09 2.04 1ivtA12 GLU 447 HB3 0.06 0.11 -0.03 -0.04 1.99 2.08 1ivtA12 GLU 447 HG2 0.20 -0.13 0.01 -0.04 2.34 2.37 1ivtA12 GLU 447 HG3 0.21 -0.00 0.04 -0.04 2.34 2.54 1ivtA12 GLU 448 H 0.25 0.14 0.04 -0.55 8.60 8.47 1ivtA12 GLU 448 HA 0.83 0.09 0.18 -0.75 4.29 4.64 1ivtA12 GLU 448 HB2 0.25 -0.07 0.03 -0.04 2.09 2.27 1ivtA12 GLU 448 HB3 0.33 0.03 -0.09 -0.04 1.99 2.21 1ivtA12 GLU 448 HG2 0.37 0.02 -0.11 -0.04 2.34 2.58 1ivtA12 GLU 448 HG3 0.08 -0.01 -0.07 -0.04 2.34 2.29 1ivtA12 GLY 449 H 0.25 -0.07 -0.51 -0.55 8.43 7.55 1ivtA12 GLY 449 HA2 0.17 -0.10 0.70 -0.51 4.01 4.28 1ivtA12 GLY 449 HA3 0.13 0.14 0.31 -0.51 4.01 4.07 1ivtA12 LYS 450 H 0.04 0.28 0.03 -0.55 8.42 8.21 1ivtA12 LYS 450 HA -0.34 0.30 0.92 -0.75 4.32 4.44 1ivtA12 LYS 450 HB2 -0.60 0.07 0.29 -0.04 1.87 1.59 1ivtA12 LYS 450 HB3 -0.95 0.02 0.11 -0.04 1.79 0.93 1ivtA12 LYS 450 HG2 -0.10 0.02 -0.13 -0.04 1.46 1.21 1ivtA12 LYS 450 HG3 -0.08 -0.08 0.03 -0.04 1.46 1.29 1ivtA12 LYS 450 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 1ivtA12 LYS 450 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1ivtA12 LYS 450 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1ivtA12 LYS 450 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ivtA12 PHE 451 H -0.34 0.39 0.20 -0.55 8.34 8.05 1ivtA12 PHE 451 HA 0.29 0.08 0.51 -0.75 4.62 4.75 1ivtA12 PHE 451 HB2 0.04 -0.06 -0.29 -0.04 3.15 2.80 1ivtA12 PHE 451 HB3 0.18 0.06 -0.01 -0.04 3.06 3.25 1ivtA12 PHE 451 HD2 0.10 -0.02 -0.13 -0.04 7.28 7.18 1ivtA12 PHE 451 HE2 0.07 -0.02 -0.14 -0.04 7.38 7.25 1ivtA12 PHE 451 HZ 0.07 0.02 -0.05 -0.04 7.32 7.31 1ivtA12 VAL 452 H -0.13 0.56 0.19 -0.55 8.24 8.31 1ivtA12 VAL 452 HA -0.31 0.01 0.82 -0.75 4.13 3.89 1ivtA12 VAL 452 HB -0.60 0.27 0.21 -0.04 2.12 1.97 1ivtA12 VAL 452 HG13 -0.31 -0.03 -0.18 -0.04 0.97 0.41 1ivtA12 VAL 452 HG23 -1.67 -0.02 -0.18 -0.04 0.95 -0.97 1ivtA12 ARG 453 H -0.02 0.65 0.19 -0.55 8.46 8.72 1ivtA12 ARG 453 HA 0.03 0.14 0.89 -0.75 4.34 4.65 1ivtA12 ARG 453 HB2 0.01 -0.07 0.25 -0.04 1.90 2.04 1ivtA12 ARG 453 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1ivtA12 ARG 453 HG2 0.01 0.02 -0.11 -0.04 1.67 1.54 1ivtA12 ARG 453 HG3 0.11 0.01 -0.09 -0.04 1.67 1.66 1ivtA12 ARG 453 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1ivtA12 ARG 453 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 1ivtA12 LEU 454 H 0.04 0.78 0.45 -0.55 8.37 9.10 1ivtA12 LEU 454 HA 0.01 0.02 0.95 -0.75 4.35 4.57 1ivtA12 LEU 454 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.51 1ivtA12 LEU 454 HB3 0.12 0.15 0.17 -0.04 1.64 2.04 1ivtA12 LEU 454 HG 0.25 -0.01 -0.06 -0.04 1.64 1.78 1ivtA12 LEU 454 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 1ivtA12 LEU 454 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1ivtA12 ARG 455 H 0.03 0.58 0.44 -0.55 8.46 8.96 1ivtA12 ARG 455 HA 0.04 0.19 0.99 -0.75 4.34 4.81 1ivtA12 ARG 455 HB2 0.01 -0.08 -0.06 -0.04 1.90 1.73 1ivtA12 ARG 455 HB3 0.02 0.13 -0.14 -0.04 1.80 1.78 1ivtA12 ARG 455 HG2 0.02 0.05 -0.07 -0.04 1.67 1.62 1ivtA12 ARG 455 HG3 0.01 -0.09 -0.25 -0.04 1.67 1.30 1ivtA12 ARG 455 HD2 0.00 -0.02 -0.12 -0.04 3.22 3.05 1ivtA12 ARG 455 HD3 0.00 -0.02 -0.12 -0.04 3.22 3.05 1ivtA12 ASN 456 H 0.04 0.60 0.24 -0.55 8.53 8.86 1ivtA12 ASN 456 HA 0.06 0.06 0.82 -0.75 4.76 4.93 1ivtA12 ASN 456 HB2 0.06 -0.09 0.06 -0.04 2.88 2.87 1ivtA12 ASN 456 HB3 0.03 0.05 0.36 -0.04 2.79 3.19 1ivtA12 ASN 456 HD21 0.07 -0.01 0.10 -0.04 7.03 7.16 1ivtA12 ASN 456 HD22 0.03 0.31 -0.04 -0.04 7.74 8.00 1ivtA12 LYS 457 H 0.02 0.03 -0.13 -0.55 8.42 7.79 1ivtA12 LYS 457 HA 0.01 0.18 0.77 -0.75 4.32 4.52 1ivtA12 LYS 457 HB2 0.00 -0.07 -0.13 -0.04 1.87 1.63 1ivtA12 LYS 457 HB3 0.00 0.12 0.01 -0.04 1.79 1.88 1ivtA12 LYS 457 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 1ivtA12 LYS 457 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.33 1ivtA12 LYS 457 HD2 -0.00 0.00 -0.24 -0.04 1.69 1.41 1ivtA12 LYS 457 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 1ivtA12 LYS 457 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 1ivtA12 LYS 457 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ivtA12 SER 458 H 0.01 0.45 -0.05 -0.55 8.46 8.32 1ivtA12 SER 458 HA 0.00 0.23 0.66 -0.75 4.49 4.63 1ivtA12 SER 458 HB2 0.00 -0.00 -0.15 -0.04 3.95 3.76 1ivtA12 SER 458 HB3 0.00 -0.08 -0.11 -0.04 3.93 3.70 1ivtA12 ASN 459 H 0.00 0.16 0.03 -0.55 8.53 8.17 1ivtA12 ASN 459 HA 0.00 0.09 0.32 -0.75 4.76 4.42 1ivtA12 ASN 459 HB2 -0.00 0.03 0.10 -0.04 2.88 2.98 1ivtA12 ASN 459 HB3 0.00 0.09 -0.07 -0.04 2.79 2.77 1ivtA12 ASN 459 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 1ivtA12 ASN 459 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 1ivtA12 GLU 460 H 0.01 0.35 -0.29 -0.55 8.60 8.12 1ivtA12 GLU 460 HA -0.00 0.13 0.87 -0.75 4.29 4.54 1ivtA12 GLU 460 HB2 0.01 -0.07 0.04 -0.04 2.09 2.03 1ivtA12 GLU 460 HB3 0.01 0.07 -0.07 -0.04 1.99 1.96 1ivtA12 GLU 460 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 1ivtA12 GLU 460 HG3 0.00 0.11 -0.07 -0.04 2.34 2.34 1ivtA12 ASP 461 H -0.01 0.21 0.08 -0.55 8.40 8.13 1ivtA12 ASP 461 HA -0.03 0.04 0.50 -0.75 4.63 4.39 1ivtA12 ASP 461 HB2 -0.06 0.06 0.02 -0.04 2.71 2.69 1ivtA12 ASP 461 HB3 -0.05 -0.13 0.22 -0.04 2.70 2.70 1ivtA12 GLN 462 H -0.03 0.25 0.18 -0.55 8.47 8.31 1ivtA12 GLN 462 HA 0.00 0.12 0.90 -0.75 4.36 4.63 1ivtA12 GLN 462 HB2 0.13 -0.09 -0.01 -0.04 2.15 2.13 1ivtA12 GLN 462 HB3 0.06 0.06 -0.20 -0.04 2.02 1.90 1ivtA12 GLN 462 HG2 0.12 -0.01 -0.07 -0.04 2.40 2.40 1ivtA12 GLN 462 HG3 0.09 0.11 0.07 -0.04 2.39 2.61 1ivtA12 GLN 462 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.86 1ivtA12 GLN 462 HE22 0.02 -0.01 -0.28 -0.04 7.69 7.38 1ivtA12 SER 463 H -0.00 0.19 0.15 -0.55 8.46 8.25 1ivtA12 SER 463 HA -0.17 0.08 0.60 -0.75 4.49 4.25 1ivtA12 SER 463 HB2 0.04 -0.01 0.21 -0.04 3.95 4.15 1ivtA12 SER 463 HB3 -0.02 0.10 0.08 -0.04 3.93 4.04 1ivtA12 MET 464 H -0.32 0.14 0.19 -0.55 8.47 7.93 1ivtA12 MET 464 HA -1.29 0.10 0.60 -0.75 4.52 3.17 1ivtA12 MET 464 HB2 -0.10 0.03 -0.03 -0.04 2.15 2.00 1ivtA12 MET 464 HB3 -1.66 0.00 0.09 -0.04 2.03 0.42 1ivtA12 MET 464 HG2 -2.31 -0.02 -0.14 -0.04 2.63 0.12 1ivtA12 MET 464 HG3 -0.58 -0.00 0.02 -0.04 2.56 1.95 1ivtA12 MET 464 HE3 -0.62 0.01 -0.10 -0.04 2.10 1.35 1ivtA12 GLY 465 H -0.01 0.36 -0.22 -0.55 8.43 8.02 1ivtA12 GLY 465 HA2 0.21 0.28 0.62 -0.51 4.01 4.60 1ivtA12 GLY 465 HA3 0.10 0.01 0.10 -0.51 4.01 3.72 1ivtA12 ASN 466 H 0.14 0.13 -0.42 -0.55 8.53 7.84 1ivtA12 ASN 466 HA 0.18 0.21 0.65 -0.75 4.76 5.05 1ivtA12 ASN 466 HB2 0.14 -0.03 0.11 -0.04 2.88 3.06 1ivtA12 ASN 466 HB3 0.13 0.05 0.14 -0.04 2.79 3.07 1ivtA12 ASN 466 HD21 0.08 -0.18 -0.29 -0.04 7.03 6.60 1ivtA12 ASN 466 HD22 0.06 0.08 -0.15 -0.04 7.74 7.69 1ivtA12 TRP 467 H 0.47 0.13 -0.50 -0.55 7.97 7.53 1ivtA12 TRP 467 HA -0.01 0.33 0.53 -0.75 4.62 4.72 1ivtA12 TRP 467 HB2 -0.19 0.13 -0.01 -0.04 3.23 3.11 1ivtA12 TRP 467 HB3 -0.33 -0.08 -0.08 -0.04 3.23 2.71 1ivtA12 TRP 467 HD1 -0.01 0.06 -0.53 -0.04 7.22 6.70 1ivtA12 TRP 467 HE1 -0.03 -0.18 -0.22 -0.04 10.20 9.73 1ivtA12 TRP 467 HE3 -0.77 0.03 -0.11 -0.04 7.59 6.70 1ivtA12 TRP 467 HZ2 -0.04 -0.02 -0.13 -0.04 7.44 7.20 1ivtA12 TRP 467 HZ3 -0.22 0.01 -0.11 -0.04 7.13 6.78 1ivtA12 TRP 467 HH2 -0.07 -0.01 -0.11 -0.04 7.19 6.96 1ivtA12 GLN 468 H -0.09 0.42 0.23 -0.55 8.47 8.48 1ivtA12 GLN 468 HA 0.20 0.14 0.56 -0.75 4.36 4.50 1ivtA12 GLN 468 HB2 0.04 -0.03 -0.08 -0.04 2.15 2.04 1ivtA12 GLN 468 HB3 0.12 0.08 0.12 -0.04 2.02 2.29 1ivtA12 GLN 468 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.37 1ivtA12 GLN 468 HG3 -0.03 -0.08 -0.04 -0.04 2.39 2.21 1ivtA12 GLN 468 HE21 0.10 0.14 -0.26 -0.04 6.97 6.90 1ivtA12 GLN 468 HE22 0.07 -0.02 -0.09 -0.04 7.69 7.61 1ivtA12 ILE 469 H 0.08 0.77 0.29 -0.55 8.25 8.84 1ivtA12 ILE 469 HA -0.19 0.09 0.96 -0.75 4.18 4.29 1ivtA12 ILE 469 HB 0.05 0.04 0.16 -0.04 1.89 2.10 1ivtA12 ILE 469 HG12 -0.17 -0.02 -0.10 -0.04 1.49 1.15 1ivtA12 ILE 469 HG13 -0.28 -0.05 -0.07 -0.04 1.21 0.77 1ivtA12 ILE 469 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.59 1ivtA12 ILE 469 HD13 0.09 0.00 -0.09 -0.04 0.88 0.84 1ivtA12 LYS 470 H -0.14 0.58 0.39 -0.55 8.42 8.70 1ivtA12 LYS 470 HA -0.10 0.13 0.85 -0.75 4.32 4.45 1ivtA12 LYS 470 HB2 -0.08 -0.07 -0.07 -0.04 1.87 1.60 1ivtA12 LYS 470 HB3 -0.07 0.07 0.08 -0.04 1.79 1.84 1ivtA12 LYS 470 HG2 -0.11 0.04 0.08 -0.04 1.46 1.43 1ivtA12 LYS 470 HG3 -0.08 -0.04 -0.04 -0.04 1.46 1.26 1ivtA12 LYS 470 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.50 1ivtA12 LYS 470 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.56 1ivtA12 LYS 470 HE2 -0.04 -0.00 -0.23 -0.04 2.99 2.67 1ivtA12 LYS 470 HE3 -0.06 0.04 -0.22 -0.04 2.99 2.71 1ivtA12 ARG 471 H -0.11 0.80 0.30 -0.55 8.46 8.90 1ivtA12 ARG 471 HA -0.09 0.06 0.63 -0.75 4.34 4.19 1ivtA12 ARG 471 HB2 -0.07 0.13 0.15 -0.04 1.90 2.08 1ivtA12 ARG 471 HB3 -0.08 0.00 0.01 -0.04 1.80 1.70 1ivtA12 ARG 471 HG2 -0.32 -0.00 -0.20 -0.04 1.67 1.10 1ivtA12 ARG 471 HG3 -0.25 -0.05 -0.20 -0.04 1.67 1.13 1ivtA12 ARG 471 HD2 -0.19 -0.01 -0.28 -0.04 3.22 2.71 1ivtA12 ARG 471 HD3 -0.18 -0.00 -0.16 -0.04 3.22 2.84 1ivtA12 GLN 472 H -0.08 0.50 0.30 -0.55 8.47 8.65 1ivtA12 GLN 472 HA -0.09 0.16 0.83 -0.75 4.36 4.51 1ivtA12 GLN 472 HB2 -0.06 0.02 -0.04 -0.04 2.15 2.02 1ivtA12 GLN 472 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.91 1ivtA12 GLN 472 HG2 -0.06 0.05 -0.19 -0.04 2.40 2.16 1ivtA12 GLN 472 HG3 -0.04 0.05 -0.08 -0.04 2.39 2.27 1ivtA12 GLN 472 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.86 1ivtA12 GLN 472 HE22 -0.03 -0.00 -0.08 -0.04 7.69 7.53 1ivtA12 ASN 473 H -0.13 0.40 0.17 -0.55 8.53 8.41 1ivtA12 ASN 473 HA -0.15 0.11 0.97 -0.75 4.76 4.94 1ivtA12 ASN 473 HB2 -0.36 0.08 0.18 -0.04 2.88 2.75 1ivtA12 ASN 473 HB3 -0.72 -0.03 0.11 -0.04 2.79 2.11 1ivtA12 ASN 473 HD21 -0.43 0.03 -0.13 -0.04 7.03 6.47 1ivtA12 ASN 473 HD22 -0.53 -0.07 0.01 -0.04 7.74 7.10 1ivtA12 GLY 474 H 0.02 0.35 0.29 -0.55 8.43 8.55 1ivtA12 GLY 474 HA2 0.00 0.10 0.26 -0.51 4.01 3.86 1ivtA12 GLY 474 HA3 0.05 -0.08 0.49 -0.51 4.01 3.96 1ivtA12 ASP 475 H 0.04 0.27 -0.34 -0.55 8.40 7.82 1ivtA12 ASP 475 HA 0.05 0.15 0.72 -0.75 4.63 4.79 1ivtA12 ASP 475 HB2 0.11 0.01 0.02 -0.04 2.71 2.82 1ivtA12 ASP 475 HB3 0.08 0.04 0.14 -0.04 2.70 2.92 1ivtA12 ASP 476 H -0.00 0.15 0.25 -0.55 8.40 8.26 1ivtA12 ASP 476 HA -0.02 0.01 0.28 -0.75 4.63 4.15 1ivtA12 ASP 476 HB2 -0.00 -0.03 -0.20 -0.04 2.71 2.44 1ivtA12 ASP 476 HB3 0.00 0.17 0.08 -0.04 2.70 2.91 1ivtA12 PRO 477 HA -0.02 0.10 0.77 -0.51 4.44 4.78 1ivtA12 PRO 477 HB2 -0.04 0.03 0.04 -0.04 2.28 2.28 1ivtA12 PRO 477 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1ivtA12 PRO 477 HG2 -0.15 -0.04 0.16 -0.04 2.03 1.96 1ivtA12 PRO 477 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ivtA12 PRO 477 HD2 -0.05 0.06 0.15 -0.04 3.68 3.80 1ivtA12 PRO 477 HD3 0.01 0.19 -0.25 -0.04 3.65 3.57 1ivtA12 LEU 478 H -0.02 0.20 0.20 -0.55 8.37 8.20 1ivtA12 LEU 478 HA -0.06 0.05 0.63 -0.75 4.35 4.22 1ivtA12 LEU 478 HB2 -0.02 0.05 0.16 -0.04 1.64 1.78 1ivtA12 LEU 478 HB3 -0.02 -0.00 0.13 -0.04 1.64 1.71 1ivtA12 LEU 478 HG -0.02 -0.01 -0.02 -0.04 1.64 1.54 1ivtA12 LEU 478 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 1ivtA12 LEU 478 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1ivtA12 LEU 479 H -0.07 0.53 0.40 -0.55 8.37 8.69 1ivtA12 LEU 479 HA 0.02 0.10 0.74 -0.75 4.35 4.46 1ivtA12 LEU 479 HB2 -0.08 0.05 0.06 -0.04 1.64 1.63 1ivtA12 LEU 479 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.44 1ivtA12 LEU 479 HG 0.06 -0.03 -0.07 -0.04 1.64 1.57 1ivtA12 LEU 479 HD13 0.22 0.02 0.06 -0.04 0.93 1.19 1ivtA12 LEU 479 HD23 0.02 0.05 -0.26 -0.04 0.89 0.65 1ivtA12 THR 480 H 0.01 0.33 0.23 -0.55 8.28 8.30 1ivtA12 THR 480 HA -0.12 0.17 0.65 -0.75 4.39 4.34 1ivtA12 THR 480 HB 0.02 -0.03 -0.03 -0.04 4.32 4.24 1ivtA12 THR 480 HG23 0.01 -0.01 -0.40 -0.04 1.22 0.78 1ivtA12 TYR 481 H -0.13 0.77 0.28 -0.55 8.29 8.66 1ivtA12 TYR 481 HA -1.19 0.10 0.91 -0.75 4.56 3.63 1ivtA12 TYR 481 HB2 -0.16 -0.04 0.19 -0.04 3.06 3.01 1ivtA12 TYR 481 HB3 -0.23 0.07 0.00 -0.04 2.98 2.78 1ivtA12 TYR 481 HD2 -0.66 -0.01 -0.21 -0.04 7.15 6.23 1ivtA12 TYR 481 HE2 -0.73 -0.01 -0.20 -0.04 6.85 5.88 1ivtA12 ARG 482 H 0.26 0.13 0.12 -0.55 8.46 8.42 1ivtA12 ARG 482 HA 0.27 0.09 0.74 -0.75 4.34 4.68 1ivtA12 ARG 482 HB2 0.21 -0.03 0.07 -0.04 1.90 2.10 1ivtA12 ARG 482 HB3 0.18 0.14 0.11 -0.04 1.80 2.19 1ivtA12 ARG 482 HG2 0.12 0.00 -0.12 -0.04 1.67 1.63 1ivtA12 ARG 482 HG3 0.16 -0.05 -0.12 -0.04 1.67 1.61 1ivtA12 ARG 482 HD2 0.13 -0.01 -0.01 -0.04 3.22 3.29 1ivtA12 ARG 482 HD3 0.11 0.06 -0.01 -0.04 3.22 3.33 1ivtA12 PHE 483 H 0.41 0.56 0.20 -0.55 8.34 8.96 1ivtA12 PHE 483 HA 0.16 0.11 0.79 -0.75 4.62 4.92 1ivtA12 PHE 483 HB2 0.32 -0.03 -0.09 -0.04 3.15 3.31 1ivtA12 PHE 483 HB3 0.17 0.18 0.04 -0.04 3.06 3.40 1ivtA12 PHE 483 HD2 0.14 0.07 -0.25 -0.04 7.28 7.20 1ivtA12 PHE 483 HE2 0.10 -0.04 -0.11 -0.04 7.38 7.29 1ivtA12 PHE 483 HZ 0.16 -0.05 -0.07 -0.04 7.32 7.32 1ivtA12 PRO 484 HA 0.06 0.16 0.61 -0.51 4.44 4.76 1ivtA12 PRO 484 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1ivtA12 PRO 484 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 1ivtA12 PRO 484 HG2 0.01 -0.10 0.18 -0.04 2.03 2.08 1ivtA12 PRO 484 HG3 -0.18 0.04 0.11 -0.04 2.03 1.96 1ivtA12 PRO 484 HD2 0.22 0.16 0.27 -0.04 3.68 4.29 1ivtA12 PRO 484 HD3 -0.52 0.11 0.26 -0.04 3.65 3.46 1ivtA12 PRO 485 HA 0.10 0.17 -0.01 -0.51 4.44 4.18 1ivtA12 PRO 485 HB2 0.05 -0.01 0.15 -0.04 2.28 2.43 1ivtA12 PRO 485 HB3 0.07 0.07 0.11 -0.04 2.02 2.22 1ivtA12 PRO 485 HG2 0.04 -0.00 0.03 -0.04 2.03 2.06 1ivtA12 PRO 485 HG3 0.05 0.03 0.09 -0.04 2.03 2.15 1ivtA12 PRO 485 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 1ivtA12 PRO 485 HD3 0.08 0.23 0.28 -0.04 3.65 4.20 1ivtA12 LYS 486 H 0.09 0.37 0.07 -0.55 8.42 8.39 1ivtA12 LYS 486 HA 0.04 0.18 0.83 -0.75 4.32 4.62 1ivtA12 LYS 486 HB2 0.05 -0.00 -0.08 -0.04 1.87 1.79 1ivtA12 LYS 486 HB3 0.07 0.00 0.04 -0.04 1.79 1.87 1ivtA12 LYS 486 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.42 1ivtA12 LYS 486 HG3 0.07 -0.01 -0.15 -0.04 1.46 1.33 1ivtA12 LYS 486 HD2 0.03 0.03 0.11 -0.04 1.69 1.81 1ivtA12 LYS 486 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1ivtA12 LYS 486 HE2 0.03 -0.01 0.00 -0.04 2.99 2.96 1ivtA12 LYS 486 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1ivtA12 PHE 487 H 0.17 0.15 0.16 -0.55 8.34 8.28 1ivtA12 PHE 487 HA -0.03 0.17 0.55 -0.75 4.62 4.55 1ivtA12 PHE 487 HB2 -0.02 0.04 0.02 -0.04 3.15 3.16 1ivtA12 PHE 487 HB3 -0.01 0.05 -0.01 -0.04 3.06 3.05 1ivtA12 PHE 487 HD2 -0.09 -0.05 -0.13 -0.04 7.28 6.97 1ivtA12 PHE 487 HE2 -0.18 -0.03 -0.08 -0.04 7.38 7.05 1ivtA12 PHE 487 HZ -0.09 -0.03 -0.09 -0.04 7.32 7.07 1ivtA12 THR 488 H -1.49 0.31 0.16 -0.55 8.28 6.72 1ivtA12 THR 488 HA -0.52 -0.21 0.72 -0.75 4.39 3.62 1ivtA12 THR 488 HB -0.34 0.02 -0.03 -0.04 4.32 3.93 1ivtA12 THR 488 HG23 -0.19 0.01 -0.42 -0.04 1.22 0.57 1ivtA12 LEU 489 H -0.36 0.62 0.28 -0.55 8.37 8.37 1ivtA12 LEU 489 HA -0.08 0.08 0.64 -0.75 4.35 4.22 1ivtA12 LEU 489 HB2 -0.17 -0.02 0.12 -0.04 1.64 1.53 1ivtA12 LEU 489 HB3 -0.05 -0.09 0.04 -0.04 1.64 1.50 1ivtA12 LEU 489 HG 0.02 0.09 -0.08 -0.04 1.64 1.63 1ivtA12 LEU 489 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 1ivtA12 LEU 489 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.87 1ivtA12 LYS 490 H -0.02 0.18 0.14 -0.55 8.42 8.17 1ivtA12 LYS 490 HA -0.05 0.09 0.55 -0.75 4.32 4.15 1ivtA12 LYS 490 HB2 0.00 -0.05 -0.03 -0.04 1.87 1.75 1ivtA12 LYS 490 HB3 -0.02 0.11 -0.17 -0.04 1.79 1.68 1ivtA12 LYS 490 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1ivtA12 LYS 490 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1ivtA12 LYS 490 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1ivtA12 LYS 490 HD3 -0.09 -0.02 -0.25 -0.04 1.68 1.28 1ivtA12 LYS 490 HE2 -0.12 0.14 -0.01 -0.04 2.99 2.96 1ivtA12 LYS 490 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1ivtA12 ALA 491 H -0.02 0.10 0.01 -0.55 8.40 7.94 1ivtA12 ALA 491 HA 0.00 0.07 0.21 -0.75 4.34 3.86 1ivtA12 ALA 491 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.33 1ivtA12 GLY 492 H 0.01 0.14 0.23 -0.55 8.43 8.27 1ivtA12 GLY 492 HA2 0.01 0.37 0.45 -0.51 4.01 4.32 1ivtA12 GLY 492 HA3 0.01 -0.02 0.56 -0.51 4.01 4.05 1ivtA12 GLN 493 H 0.02 0.46 0.17 -0.55 8.47 8.57 1ivtA12 GLN 493 HA 0.02 0.23 0.95 -0.75 4.36 4.81 1ivtA12 GLN 493 HB2 0.03 0.02 0.20 -0.04 2.15 2.36 1ivtA12 GLN 493 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1ivtA12 GLN 493 HG2 0.06 0.20 0.14 -0.04 2.40 2.75 1ivtA12 GLN 493 HG3 0.06 0.01 0.07 -0.04 2.39 2.49 1ivtA12 GLN 493 HE21 0.13 -0.18 0.15 -0.04 6.97 7.04 1ivtA12 GLN 493 HE22 0.21 0.15 0.07 -0.04 7.69 8.08 1ivtA12 VAL 494 H 0.03 0.18 0.21 -0.55 8.24 8.11 1ivtA12 VAL 494 HA 0.03 0.15 1.04 -0.75 4.13 4.59 1ivtA12 VAL 494 HB 0.01 -0.02 0.06 -0.04 2.12 2.14 1ivtA12 VAL 494 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1ivtA12 VAL 494 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.81 1ivtA12 VAL 495 H 0.04 0.78 0.39 -0.55 8.24 8.91 1ivtA12 VAL 495 HA 0.02 0.12 0.60 -0.75 4.13 4.12 1ivtA12 VAL 495 HB 0.03 0.04 -0.07 -0.04 2.12 2.07 1ivtA12 VAL 495 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.86 1ivtA12 VAL 495 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 1ivtA12 THR 496 H 0.04 0.71 0.29 -0.55 8.28 8.78 1ivtA12 THR 496 HA 0.10 0.16 1.14 -0.75 4.39 5.03 1ivtA12 THR 496 HB 0.07 0.12 0.27 -0.04 4.32 4.74 1ivtA12 THR 496 HG23 0.20 -0.01 -0.24 -0.04 1.22 1.12 1ivtA12 ILE 497 H 0.17 0.38 0.27 -0.55 8.25 8.52 1ivtA12 ILE 497 HA 0.39 0.10 0.94 -0.75 4.18 4.85 1ivtA12 ILE 497 HB 0.33 -0.05 0.03 -0.04 1.89 2.16 1ivtA12 ILE 497 HG12 0.35 0.00 -0.08 -0.04 1.49 1.72 1ivtA12 ILE 497 HG13 0.46 0.04 -0.14 -0.04 1.21 1.53 1ivtA12 ILE 497 HG23 0.71 0.01 -0.01 -0.04 0.93 1.60 1ivtA12 ILE 497 HD13 0.22 -0.02 -0.23 -0.04 0.88 0.81 1ivtA12 TRP 498 H 0.51 0.76 0.23 -0.55 7.97 8.92 1ivtA12 TRP 498 HA 0.33 -0.05 0.13 -0.75 4.62 4.27 1ivtA12 TRP 498 HB2 0.21 -0.02 0.23 -0.04 3.23 3.61 1ivtA12 TRP 498 HB3 0.16 0.18 0.16 -0.04 3.23 3.68 1ivtA12 TRP 498 HD1 -0.04 0.07 -0.84 -0.04 7.22 6.38 1ivtA12 TRP 498 HE1 0.00 0.12 -0.28 -0.04 10.20 9.99 1ivtA12 TRP 498 HE3 0.14 -0.10 -0.58 -0.04 7.59 7.01 1ivtA12 TRP 498 HZ2 -0.13 -0.08 -0.16 -0.04 7.44 7.03 1ivtA12 TRP 498 HZ3 -0.52 -0.02 -0.16 -0.04 7.13 6.39 1ivtA12 TRP 498 HH2 -0.57 -0.01 -0.17 -0.04 7.19 6.40 1ivtA12 ALA 499 H -0.05 0.21 0.02 -0.55 8.40 8.03 1ivtA12 ALA 499 HA -0.00 0.05 0.48 -0.75 4.34 4.12 1ivtA12 ALA 499 HB3 -0.12 0.01 -0.29 -0.04 1.41 0.96 1ivtA12 ALA 500 H 0.05 0.61 0.33 -0.55 8.40 8.84 1ivtA12 ALA 500 HA 0.06 -0.05 0.27 -0.75 4.34 3.87 1ivtA12 ALA 500 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1ivtA12 GLY 501 H 0.05 0.40 0.00 -0.55 8.43 8.34 1ivtA12 GLY 501 HA2 0.09 0.26 0.77 -0.51 4.01 4.62 1ivtA12 GLY 501 HA3 0.05 -0.06 0.41 -0.51 4.01 3.90 1ivtA12 ALA 502 H 0.12 0.50 -0.06 -0.55 8.40 8.41 1ivtA12 ALA 502 HA 0.05 0.06 0.57 -0.75 4.34 4.27 1ivtA12 ALA 502 HB3 0.08 0.00 0.26 -0.04 1.41 1.72 1ivtA12 GLY 503 H 0.12 0.24 -0.79 -0.55 8.43 7.46 1ivtA12 GLY 503 HA2 0.12 -0.00 0.28 -0.51 4.01 3.90 1ivtA12 GLY 503 HA3 0.23 0.12 0.70 -0.51 4.01 4.55 1ivtA12 ALA 504 H 0.27 0.07 -0.38 -0.55 8.40 7.81 1ivtA12 ALA 504 HA 0.13 0.09 0.59 -0.75 4.34 4.40 1ivtA12 ALA 504 HB3 0.28 0.02 -0.08 -0.04 1.41 1.59 1ivtA12 THR 505 H 0.08 0.08 0.09 -0.55 8.28 7.98 1ivtA12 THR 505 HA 0.09 0.13 0.61 -0.75 4.39 4.46 1ivtA12 THR 505 HB 0.05 0.01 0.02 -0.04 4.32 4.37 1ivtA12 THR 505 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1ivtA12 HIS 506 H 0.15 0.13 0.12 -0.55 8.41 8.27 1ivtA12 HIS 506 HA 0.04 0.05 0.63 -0.75 4.63 4.59 1ivtA12 HIS 506 HB2 0.01 0.07 0.15 -0.04 3.26 3.45 1ivtA12 HIS 506 HB3 0.01 -0.04 0.24 -0.04 3.20 3.37 1ivtA12 HIS 506 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1ivtA12 HIS 506 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.69 1ivtA12 SER 507 H -0.11 0.31 0.23 -0.55 8.46 8.35 1ivtA12 SER 507 HA -0.02 0.16 0.74 -0.75 4.49 4.61 1ivtA12 SER 507 HB2 0.01 0.07 -0.12 -0.04 3.95 3.87 1ivtA12 SER 507 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 1ivtA12 PRO 508 HA -0.13 -0.08 0.47 -0.51 4.44 4.18 1ivtA12 PRO 508 HB2 -0.09 0.05 0.04 -0.04 2.28 2.23 1ivtA12 PRO 508 HB3 -0.15 0.02 0.07 -0.04 2.02 1.92 1ivtA12 PRO 508 HG2 -0.24 0.05 0.08 -0.04 2.03 1.88 1ivtA12 PRO 508 HG3 -0.23 0.05 0.10 -0.04 2.03 1.90 1ivtA12 PRO 508 HD2 -0.16 0.15 0.10 -0.04 3.68 3.73 1ivtA12 PRO 508 HD3 -0.47 0.08 0.11 -0.04 3.65 3.32 1ivtA12 PRO 509 HA -0.27 0.05 0.27 -0.51 4.44 3.98 1ivtA12 PRO 509 HB2 -0.94 0.01 0.16 -0.04 2.28 1.47 1ivtA12 PRO 509 HB3 -0.25 0.01 0.08 -0.04 2.02 1.83 1ivtA12 PRO 509 HG2 -0.03 0.05 -0.01 -0.04 2.03 1.99 1ivtA12 PRO 509 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 1ivtA12 PRO 509 HD2 -0.04 0.10 0.12 -0.04 3.68 3.83 1ivtA12 PRO 509 HD3 -0.03 0.14 0.32 -0.04 3.65 4.03 1ivtA12 THR 510 H -0.09 0.25 0.22 -0.55 8.28 8.11 1ivtA12 THR 510 HA -0.06 0.11 0.85 -0.75 4.39 4.54 1ivtA12 THR 510 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1ivtA12 THR 510 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.07 1ivtA12 ASP 511 H -0.04 0.36 -0.09 -0.55 8.40 8.08 1ivtA12 ASP 511 HA 0.08 0.32 0.80 -0.75 4.63 5.08 1ivtA12 ASP 511 HB2 0.02 -0.02 -0.09 -0.04 2.71 2.58 1ivtA12 ASP 511 HB3 0.01 -0.13 0.15 -0.04 2.70 2.70 1ivtA12 LEU 512 H 0.16 0.70 0.17 -0.55 8.37 8.85 1ivtA12 LEU 512 HA -0.04 0.08 0.81 -0.75 4.35 4.43 1ivtA12 LEU 512 HB2 0.40 -0.06 0.14 -0.04 1.64 2.08 1ivtA12 LEU 512 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 1ivtA12 LEU 512 HG -0.17 0.03 -0.07 -0.04 1.64 1.40 1ivtA12 LEU 512 HD13 -0.16 -0.00 -0.16 -0.04 0.93 0.56 1ivtA12 LEU 512 HD23 0.15 -0.00 -0.28 -0.04 0.89 0.72 1ivtA12 VAL 513 H -0.05 0.25 0.10 -0.55 8.24 7.99 1ivtA12 VAL 513 HA 0.16 0.16 0.37 -0.75 4.13 4.07 1ivtA12 VAL 513 HB -0.03 -0.09 0.08 -0.04 2.12 2.04 1ivtA12 VAL 513 HG13 0.20 -0.03 -0.01 -0.04 0.97 1.09 1ivtA12 VAL 513 HG23 0.14 0.03 -0.39 -0.04 0.95 0.69 1ivtA12 TRP 514 H 0.18 0.49 0.25 -0.55 7.97 8.34 1ivtA12 TRP 514 HA -0.17 0.07 0.69 -0.75 4.62 4.46 1ivtA12 TRP 514 HB2 -0.37 0.04 0.03 -0.04 3.23 2.88 1ivtA12 TRP 514 HB3 -0.56 0.25 0.16 -0.04 3.23 3.04 1ivtA12 TRP 514 HD1 -0.50 0.16 -0.13 -0.04 7.22 6.71 1ivtA12 TRP 514 HE1 -0.41 0.09 -0.05 -0.04 10.20 9.79 1ivtA12 TRP 514 HE3 -0.19 0.12 0.09 -0.04 7.59 7.57 1ivtA12 TRP 514 HZ2 -0.07 0.02 0.03 -0.04 7.44 7.38 1ivtA12 TRP 514 HZ3 -0.02 0.02 0.16 -0.04 7.13 7.25 1ivtA12 TRP 514 HH2 -0.01 0.08 0.16 -0.04 7.19 7.38 1ivtA12 LYS 515 H -1.03 0.10 0.20 -0.55 8.42 7.13 1ivtA12 LYS 515 HA -0.29 0.17 0.40 -0.75 4.32 3.84 1ivtA12 LYS 515 HB2 -0.66 -0.05 0.15 -0.04 1.87 1.28 1ivtA12 LYS 515 HB3 -0.34 0.04 0.01 -0.04 1.79 1.46 1ivtA12 LYS 515 HG2 -0.16 0.06 -0.03 -0.04 1.46 1.28 1ivtA12 LYS 515 HG3 -0.24 0.00 0.05 -0.04 1.46 1.24 1ivtA12 LYS 515 HD2 -0.23 -0.01 0.04 -0.04 1.69 1.45 1ivtA12 LYS 515 HD3 -0.18 -0.00 0.01 -0.04 1.68 1.48 1ivtA12 LYS 515 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 1ivtA12 LYS 515 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1ivtA12 ALA 516 H -1.77 0.02 0.11 -0.55 8.40 6.22 1ivtA12 ALA 516 HA -0.30 0.11 0.35 -0.75 4.34 3.74 1ivtA12 ALA 516 HB3 -0.27 0.01 0.10 -0.04 1.41 1.20 1ivtA12 GLN 517 H -0.10 0.06 -0.21 -0.55 8.47 7.67 1ivtA12 GLN 517 HA 0.10 0.10 0.79 -0.75 4.36 4.60 1ivtA12 GLN 517 HB2 0.21 0.02 -0.06 -0.04 2.15 2.29 1ivtA12 GLN 517 HB3 0.29 -0.05 0.00 -0.04 2.02 2.23 1ivtA12 GLN 517 HG2 0.04 -0.07 -0.29 -0.04 2.40 2.04 1ivtA12 GLN 517 HG3 0.14 0.08 0.06 -0.04 2.39 2.63 1ivtA12 GLN 517 HE21 -0.18 0.06 -0.17 -0.04 6.97 6.63 1ivtA12 GLN 517 HE22 -0.17 -0.07 -0.13 -0.04 7.69 7.28 1ivtA12 ASN 518 H 0.06 0.19 0.13 -0.55 8.53 8.37 1ivtA12 ASN 518 HA 0.02 0.03 0.60 -0.75 4.76 4.66 1ivtA12 ASN 518 HB2 0.03 0.03 -0.01 -0.04 2.88 2.88 1ivtA12 ASN 518 HB3 0.00 0.06 0.04 -0.04 2.79 2.86 1ivtA12 ASN 518 HD21 0.01 0.05 0.02 -0.04 7.03 7.06 1ivtA12 ASN 518 HD22 0.04 -0.00 0.05 -0.04 7.74 7.78 1ivtA12 THR 519 H 0.11 0.46 0.17 -0.55 8.28 8.47 1ivtA12 THR 519 HA 0.05 0.15 0.29 -0.75 4.39 4.14 1ivtA12 THR 519 HB 0.05 0.18 0.04 -0.04 4.32 4.56 1ivtA12 THR 519 HG23 0.04 -0.06 -0.26 -0.04 1.22 0.90 1ivtA12 TRP 520 H 0.15 0.42 0.17 -0.55 7.97 8.16 1ivtA12 TRP 520 HA 0.01 0.03 0.38 -0.75 4.62 4.29 1ivtA12 TRP 520 HB2 0.00 0.11 -0.23 -0.04 3.23 3.07 1ivtA12 TRP 520 HB3 0.04 -0.07 -0.24 -0.04 3.23 2.91 1ivtA12 TRP 520 HD1 0.02 0.12 0.16 -0.04 7.22 7.48 1ivtA12 TRP 520 HE1 0.02 0.03 0.05 -0.04 10.20 10.26 1ivtA12 TRP 520 HE3 0.05 -0.07 -0.25 -0.04 7.59 7.28 1ivtA12 TRP 520 HZ2 0.02 0.02 0.03 -0.04 7.44 7.47 1ivtA12 TRP 520 HZ3 0.04 -0.20 -0.03 -0.04 7.13 6.90 1ivtA12 TRP 520 HH2 0.02 -0.09 0.06 -0.04 7.19 7.14 1ivtA12 GLY 521 H -0.69 0.11 0.08 -0.55 8.43 7.38 1ivtA12 GLY 521 HA2 -0.11 0.19 0.69 -0.51 4.01 4.28 1ivtA12 GLY 521 HA3 -0.24 0.04 0.25 -0.51 4.01 3.56 1ivtA12 CYS 522 H -0.71 0.11 0.14 -0.55 8.50 7.48 1ivtA12 CYS 522 HA -0.14 0.19 0.86 -0.75 4.58 4.73 1ivtA12 CYS 522 HB2 -0.30 -0.03 0.09 -0.04 2.97 2.70 1ivtA12 CYS 522 HB3 -0.13 0.04 -0.01 -0.04 2.97 2.82 1ivtA12 GLY 523 H 0.02 0.36 0.17 -0.55 8.43 8.44 1ivtA12 GLY 523 HA2 0.19 0.09 0.55 -0.51 4.01 4.33 1ivtA12 GLY 523 HA3 0.33 -0.01 0.17 -0.51 4.01 3.99 1ivtA12 ASN 524 H 0.17 0.06 0.14 -0.55 8.53 8.35 1ivtA12 ASN 524 HA 0.06 0.19 0.83 -0.75 4.76 5.09 1ivtA12 ASN 524 HB2 0.03 0.00 0.05 -0.04 2.88 2.92 1ivtA12 ASN 524 HB3 0.06 0.07 -0.01 -0.04 2.79 2.87 1ivtA12 ASN 524 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1ivtA12 ASN 524 HD22 0.04 0.34 0.09 -0.04 7.74 8.16 1ivtA12 SER 525 H 0.08 0.11 0.17 -0.55 8.46 8.27 1ivtA12 SER 525 HA -0.03 0.17 0.83 -0.75 4.49 4.70 1ivtA12 SER 525 HB2 -0.05 0.09 0.05 -0.04 3.95 4.00 1ivtA12 SER 525 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.86 1ivtA12 LEU 526 H 0.02 0.80 0.35 -0.55 8.37 9.00 1ivtA12 LEU 526 HA 0.02 0.16 0.96 -0.75 4.35 4.73 1ivtA12 LEU 526 HB2 0.13 0.02 0.20 -0.04 1.64 1.95 1ivtA12 LEU 526 HB3 0.12 0.02 0.01 -0.04 1.64 1.75 1ivtA12 LEU 526 HG 0.26 -0.07 -0.06 -0.04 1.64 1.73 1ivtA12 LEU 526 HD13 0.23 0.03 -0.02 -0.04 0.93 1.12 1ivtA12 LEU 526 HD23 0.22 -0.02 -0.30 -0.04 0.89 0.75 1ivtA12 ARG 527 H -0.03 0.61 0.36 -0.55 8.46 8.85 1ivtA12 ARG 527 HA -0.02 0.20 1.06 -0.75 4.34 4.82 1ivtA12 ARG 527 HB2 -0.05 0.07 0.09 -0.04 1.90 1.97 1ivtA12 ARG 527 HB3 -0.05 -0.02 -0.06 -0.04 1.80 1.62 1ivtA12 ARG 527 HG2 -0.05 0.00 0.00 -0.04 1.67 1.58 1ivtA12 ARG 527 HG3 -0.05 -0.13 0.04 -0.04 1.67 1.49 1ivtA12 ARG 527 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.06 1ivtA12 ARG 527 HD3 -0.05 -0.00 -0.08 -0.04 3.22 3.05 1ivtA12 THR 528 H -0.05 0.74 0.39 -0.55 8.28 8.81 1ivtA12 THR 528 HA -0.07 0.23 0.85 -0.75 4.39 4.65 1ivtA12 THR 528 HB -0.14 -0.07 -0.01 -0.04 4.32 4.05 1ivtA12 THR 528 HG23 -0.20 0.01 -0.15 -0.04 1.22 0.84 1ivtA12 ALA 529 H -0.12 0.79 0.37 -0.55 8.40 8.89 1ivtA12 ALA 529 HA -0.15 0.08 0.98 -0.75 4.34 4.50 1ivtA12 ALA 529 HB3 -0.10 0.00 -0.02 -0.04 1.41 1.25 1ivtA12 LEU 530 H -0.24 0.71 0.37 -0.55 8.37 8.67 1ivtA12 LEU 530 HA -0.36 0.18 1.01 -0.75 4.35 4.42 1ivtA12 LEU 530 HB2 -0.43 0.00 0.02 -0.04 1.64 1.19 1ivtA12 LEU 530 HB3 -0.47 0.02 0.16 -0.04 1.64 1.31 1ivtA12 LEU 530 HG -1.69 0.01 -0.11 -0.04 1.64 -0.19 1ivtA12 LEU 530 HD13 -1.41 -0.05 -0.32 -0.04 0.93 -0.89 1ivtA12 LEU 530 HD23 -1.25 0.05 -0.11 -0.04 0.89 -0.47 1ivtA12 ILE 531 H -0.39 0.70 0.36 -0.55 8.25 8.37 1ivtA12 ILE 531 HA -0.23 0.04 0.63 -0.75 4.18 3.86 1ivtA12 ILE 531 HB -0.16 0.09 0.22 -0.04 1.89 2.00 1ivtA12 ILE 531 HG12 -0.14 0.16 0.08 -0.04 1.49 1.55 1ivtA12 ILE 531 HG13 -0.08 0.03 -0.07 -0.04 1.21 1.05 1ivtA12 ILE 531 HG23 -0.08 -0.01 -0.30 -0.04 0.93 0.50 1ivtA12 ILE 531 HD13 -0.11 -0.03 -0.25 -0.04 0.88 0.45 1ivtA12 ASN 532 H -0.25 0.53 0.24 -0.55 8.53 8.51 1ivtA12 ASN 532 HA -0.76 0.10 0.27 -0.75 4.76 3.61 1ivtA12 ASN 532 HB2 0.16 0.02 0.09 -0.04 2.88 3.11 1ivtA12 ASN 532 HB3 -0.12 0.03 0.06 -0.04 2.79 2.72 1ivtA12 ASN 532 HD21 -0.08 0.63 0.13 -0.04 7.03 7.67 1ivtA12 ASN 532 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.66 1ivtA12 SER 533 H 0.24 0.11 0.07 -0.55 8.46 8.33 1ivtA12 SER 533 HA 0.32 0.17 0.27 -0.75 4.49 4.50 1ivtA12 SER 533 HB2 0.12 -0.03 -0.03 -0.04 3.95 3.97 1ivtA12 SER 533 HB3 0.12 0.01 0.15 -0.04 3.93 4.17 1ivtA12 THR 534 H 0.05 -0.08 -0.31 -0.55 8.28 7.40 1ivtA12 THR 534 HA 0.04 0.22 0.65 -0.75 4.39 4.54 1ivtA12 THR 534 HB 0.02 0.07 0.01 -0.04 4.32 4.37 1ivtA12 THR 534 HG23 0.04 0.00 -0.11 -0.04 1.22 1.10 1ivtA12 GLY 535 H 0.02 0.08 -0.29 -0.55 8.43 7.68 1ivtA12 GLY 535 HA2 -0.02 0.10 0.14 -0.51 4.01 3.72 1ivtA12 GLY 535 HA3 -0.00 0.11 0.38 -0.51 4.01 3.98 1ivtA12 GLU 536 H -0.05 0.04 0.00 -0.55 8.60 8.06 1ivtA12 GLU 536 HA -0.04 0.19 0.74 -0.75 4.29 4.42 1ivtA12 GLU 536 HB2 -0.03 -0.11 -0.10 -0.04 2.09 1.81 1ivtA12 GLU 536 HB3 -0.04 0.10 -0.05 -0.04 1.99 1.97 1ivtA12 GLU 536 HG2 -0.02 0.06 -0.06 -0.04 2.34 2.28 1ivtA12 GLU 536 HG3 -0.02 0.04 -0.42 -0.04 2.34 1.91 1ivtA12 GLU 537 H -0.07 0.20 0.10 -0.55 8.60 8.29 1ivtA12 GLU 537 HA -0.15 0.14 0.73 -0.75 4.29 4.26 1ivtA12 GLU 537 HB2 -0.08 0.02 0.04 -0.04 2.09 2.03 1ivtA12 GLU 537 HB3 -0.07 0.02 0.07 -0.04 1.99 1.96 1ivtA12 GLU 537 HG2 -0.11 -0.06 -0.16 -0.04 2.34 1.96 1ivtA12 GLU 537 HG3 -0.13 0.04 -0.19 -0.04 2.34 2.02 1ivtA12 VAL 538 H -0.19 0.52 0.37 -0.55 8.24 8.39 1ivtA12 VAL 538 HA -0.08 0.17 0.80 -0.75 4.13 4.26 1ivtA12 VAL 538 HB -0.05 -0.05 0.08 -0.04 2.12 2.06 1ivtA12 VAL 538 HG13 -0.07 0.03 -0.24 -0.04 0.97 0.65 1ivtA12 VAL 538 HG23 -0.13 -0.00 -0.17 -0.04 0.95 0.61 1ivtA12 ALA 539 H -0.19 0.32 0.18 -0.55 8.40 8.17 1ivtA12 ALA 539 HA -0.10 0.09 0.74 -0.75 4.34 4.31 1ivtA12 ALA 539 HB3 -0.10 0.00 -0.09 -0.04 1.41 1.18 1ivtA12 MET 540 H -0.09 0.82 0.42 -0.55 8.47 9.08 1ivtA12 MET 540 HA -0.11 0.08 1.10 -0.75 4.52 4.83 1ivtA12 MET 540 HB2 -0.05 0.01 0.11 -0.04 2.15 2.18 1ivtA12 MET 540 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.88 1ivtA12 MET 540 HG2 -0.01 0.02 0.01 -0.04 2.63 2.60 1ivtA12 MET 540 HG3 0.00 -0.21 -0.06 -0.04 2.56 2.26 1ivtA12 MET 540 HE3 0.10 -0.00 -0.21 -0.04 2.10 1.94 1ivtA12 ARG 541 H -0.07 0.80 0.51 -0.55 8.46 9.14 1ivtA12 ARG 541 HA -0.02 0.13 0.98 -0.75 4.34 4.68 1ivtA12 ARG 541 HB2 -0.06 0.02 0.10 -0.04 1.90 1.91 1ivtA12 ARG 541 HB3 -0.11 -0.03 -0.08 -0.04 1.80 1.54 1ivtA12 ARG 541 HG2 -0.12 0.10 0.15 -0.04 1.67 1.76 1ivtA12 ARG 541 HG3 -0.15 -0.06 -0.13 -0.04 1.67 1.29 1ivtA12 ARG 541 HD2 -0.40 -0.02 -0.15 -0.04 3.22 2.61 1ivtA12 ARG 541 HD3 -0.33 -0.02 -0.13 -0.04 3.22 2.70 1ivtA12 LYS 542 H 0.13 0.88 0.42 -0.55 8.42 9.30 1ivtA12 LYS 542 HA 0.02 0.15 0.88 -0.75 4.32 4.61 1ivtA12 LYS 542 HB2 0.00 -0.01 -0.18 -0.04 1.87 1.64 1ivtA12 LYS 542 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.63 1ivtA12 LYS 542 HG2 -0.10 -0.02 -0.17 -0.04 1.46 1.12 1ivtA12 LYS 542 HG3 -0.06 0.03 0.04 -0.04 1.46 1.42 1ivtA12 LYS 542 HD2 -0.19 -0.00 -0.09 -0.04 1.69 1.37 1ivtA12 LYS 542 HD3 -0.31 -0.00 -0.11 -0.04 1.68 1.21 1ivtA12 LYS 542 HE2 -0.12 -0.06 -0.11 -0.04 2.99 2.67 1ivtA12 LYS 542 HE3 -0.09 -0.02 -0.14 -0.04 2.99 2.71 1ivtA12 LEU 543 H 0.03 0.75 0.37 -0.55 8.37 8.97 1ivtA12 LEU 543 HA 0.05 0.20 1.01 -0.75 4.35 4.87 1ivtA12 LEU 543 HB2 0.17 -0.08 0.14 -0.04 1.64 1.82 1ivtA12 LEU 543 HB3 0.45 0.01 0.08 -0.04 1.64 2.15 1ivtA12 LEU 543 HG 0.28 0.11 0.16 -0.04 1.64 2.15 1ivtA12 LEU 543 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 1ivtA12 LEU 543 HD23 0.21 0.00 0.02 -0.04 0.89 1.09 1ivtA12 VAL 544 H -0.71 0.54 0.34 -0.55 8.24 7.85 1ivtA12 VAL 544 HA -0.23 0.10 1.06 -0.75 4.13 4.30 1ivtA12 VAL 544 HB -0.22 -0.07 -0.02 -0.04 2.12 1.77 1ivtA12 VAL 544 HG13 -0.12 0.01 0.02 -0.04 0.97 0.83 1ivtA12 VAL 544 HG23 -0.16 0.06 -0.25 -0.04 0.95 0.57 1ivtA12 ARG 545 H -0.18 0.84 0.41 -0.55 8.46 8.98 1ivtA12 ARG 545 HA -0.22 0.34 0.62 -0.75 4.34 4.32 1ivtA12 ARG 545 HB2 0.03 0.04 0.28 -0.04 1.90 2.21 1ivtA12 ARG 545 HB3 -0.01 -0.09 0.29 -0.04 1.80 1.95 1ivtA12 ARG 545 HG2 0.06 -0.21 0.30 -0.04 1.67 1.79 1ivtA12 ARG 545 HG3 0.19 0.17 0.24 -0.04 1.67 2.23 1ivtA12 ARG 545 HD2 0.08 0.00 0.10 -0.04 3.22 3.37 1ivtA12 ARG 545 HD3 0.10 0.16 0.21 -0.04 3.22 3.65 1ivtA12 SER 546 H -0.17 0.12 -0.54 -0.55 8.46 7.31 1ivtA12 SER 546 HA -0.08 0.06 0.11 -0.75 4.49 3.83 1ivtA12 SER 546 HB2 -0.02 0.11 0.02 -0.04 3.95 4.02 1ivtA12 SER 546 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 1ivtA12 VAL 547 H -0.05 0.03 -0.46 -0.55 8.24 7.21 1ivtA12 VAL 547 HA -0.02 0.16 0.39 -0.75 4.13 3.91 1ivtA12 VAL 547 HB -0.01 0.05 0.00 -0.04 2.12 2.12 1ivtA12 VAL 547 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 1ivtA12 VAL 547 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.80 1ivtA12 THR 548 H -0.05 -0.00 -0.19 -0.55 8.28 7.48 1ivtA12 THR 548 HA -0.03 0.13 0.37 -0.75 4.39 4.10 1ivtA12 THR 548 HB -0.07 0.00 0.11 -0.04 4.32 4.32 1ivtA12 THR 548 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.12 1ivtA12 VAL 549 H -0.03 0.53 -0.12 -0.55 8.24 8.08 1ivtA12 VAL 549 HA -0.03 0.12 0.31 -0.75 4.13 3.78 1ivtA12 VAL 549 HB -0.02 -0.01 0.02 -0.04 2.12 2.07 1ivtA12 VAL 549 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1ivtA12 VAL 549 HG23 -0.01 0.05 0.05 -0.04 0.95 0.99