============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 27 0.840 -2.708 26.827 33.451 -99.200 -91.000 TYR 38 0.840 3.593 16.838 17.231 -99.200 -91.000 TRP 45 1.040 0.593 19.371 22.006 -99.200 -91.000 TRP6 45 1.020 0.603 21.584 21.175 -99.200 -91.000 PHE 51 1.000 -4.847 19.425 10.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avyB1 VAL 432 HA 0.00 0.01 0.23 -0.75 4.13 3.62 1avyB1 VAL 432 HB 0.00 -0.02 0.04 -0.04 2.12 2.09 1avyB1 VAL 432 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1avyB1 VAL 432 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1avyB1 ARG 433 H 0.00 0.26 0.12 -0.55 8.46 8.29 1avyB1 ARG 433 HA 0.00 0.08 0.39 -0.75 4.34 4.06 1avyB1 GLN 434 H 0.00 0.18 -0.32 -0.55 8.47 7.79 1avyB1 GLN 434 HA 0.00 0.14 0.56 -0.75 4.36 4.31 1avyB1 GLN 434 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 1avyB1 GLN 434 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1avyB1 GLN 434 HG2 0.00 -0.05 -0.17 -0.04 2.40 2.13 1avyB1 GLN 434 HG3 0.00 0.03 0.00 -0.04 2.39 2.38 1avyB1 GLN 434 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1avyB1 GLN 434 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1avyB1 GLU 435 H 0.00 0.17 -0.08 -0.55 8.60 8.14 1avyB1 GLU 435 HA 0.00 0.04 0.42 -0.75 4.29 3.99 1avyB1 GLU 435 HB2 0.00 0.12 0.14 -0.04 2.09 2.31 1avyB1 GLU 435 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1avyB1 GLU 435 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1avyB1 GLU 435 HG3 0.00 0.05 0.06 -0.04 2.34 2.42 1avyB1 VAL 436 H 0.00 0.38 -0.52 -0.55 8.24 7.55 1avyB1 VAL 436 HA 0.00 0.07 0.55 -0.75 4.13 4.00 1avyB1 VAL 436 HB 0.00 0.05 0.08 -0.04 2.12 2.21 1avyB1 VAL 436 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1avyB1 VAL 436 HG23 0.00 0.00 -0.05 -0.04 0.95 0.87 1avyB1 ASN 437 H 0.00 0.37 -0.34 -0.55 8.53 8.01 1avyB1 ASN 437 HA 0.00 0.09 0.65 -0.75 4.76 4.75 1avyB1 ASN 437 HB2 0.00 0.13 0.30 -0.04 2.88 3.27 1avyB1 ASN 437 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 1avyB1 ASN 437 HD21 0.00 -0.10 0.03 -0.04 7.03 6.92 1avyB1 ASN 437 HD22 0.00 0.90 0.26 -0.04 7.74 8.86 1avyB1 THR 438 H 0.00 0.36 -0.05 -0.55 8.28 8.04 1avyB1 THR 438 HA 0.00 0.10 0.57 -0.75 4.39 4.31 1avyB1 THR 438 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 1avyB1 THR 438 HG23 0.00 0.05 0.03 -0.04 1.22 1.25 1avyB1 ALA 439 H 0.00 0.30 -0.25 -0.55 8.40 7.91 1avyB1 ALA 439 HA 0.00 0.05 0.42 -0.75 4.34 4.06 1avyB1 ALA 439 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1avyB1 LYS 440 H 0.00 0.25 -0.49 -0.55 8.42 7.63 1avyB1 LYS 440 HA 0.00 0.03 0.42 -0.75 4.32 4.02 1avyB1 LYS 440 HB2 0.00 0.10 0.23 -0.04 1.87 2.16 1avyB1 LYS 440 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1avyB1 LYS 440 HG2 0.00 0.16 0.13 -0.04 1.46 1.71 1avyB1 LYS 440 HG3 0.00 -0.04 0.05 -0.04 1.46 1.42 1avyB1 LYS 440 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1avyB1 LYS 440 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 1avyB1 LYS 440 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1avyB1 LYS 440 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1avyB1 GLY 441 H 0.00 0.34 -0.34 -0.55 8.43 7.89 1avyB1 GLY 441 HA2 0.00 0.05 0.54 -0.51 4.01 4.09 1avyB1 GLY 441 HA3 0.00 0.09 0.31 -0.51 4.01 3.91 1avyB1 ASN 442 H 0.00 0.40 -0.21 -0.55 8.53 8.17 1avyB1 ASN 442 HA 0.00 0.03 0.45 -0.75 4.76 4.49 1avyB1 ASN 442 HB2 0.00 0.11 0.16 -0.04 2.88 3.11 1avyB1 ASN 442 HB3 0.00 -0.04 0.07 -0.04 2.79 2.79 1avyB1 ASN 442 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 1avyB1 ASN 442 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1avyB1 ILE 443 H 0.00 0.29 -0.48 -0.55 8.25 7.51 1avyB1 ILE 443 HA 0.00 0.11 0.67 -0.75 4.18 4.21 1avyB1 ILE 443 HB 0.00 0.11 0.18 -0.04 1.89 2.14 1avyB1 ILE 443 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1avyB1 ILE 443 HG13 0.00 0.26 0.04 -0.04 1.21 1.47 1avyB1 ILE 443 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.75 1avyB1 ILE 443 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1avyB1 SER 444 H 0.00 0.45 0.09 -0.55 8.46 8.46 1avyB1 SER 444 HA 0.00 0.04 0.38 -0.75 4.49 4.16 1avyB1 SER 444 HB2 0.00 0.08 0.19 -0.04 3.95 4.19 1avyB1 SER 444 HB3 0.00 0.00 0.00 -0.04 3.93 3.89 1avyB1 SER 445 H 0.00 0.39 -0.37 -0.55 8.46 7.94 1avyB1 SER 445 HA 0.00 0.06 0.48 -0.75 4.49 4.27 1avyB1 SER 445 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1avyB1 SER 445 HB3 0.00 0.44 0.18 -0.04 3.93 4.52 1avyB1 LEU 446 H 0.00 0.36 -0.26 -0.55 8.37 7.92 1avyB1 LEU 446 HA 0.01 -0.01 0.44 -0.75 4.35 4.03 1avyB1 LEU 446 HB2 0.00 0.18 0.42 -0.04 1.64 2.20 1avyB1 LEU 446 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 1avyB1 LEU 446 HG 0.00 0.03 0.17 -0.04 1.64 1.80 1avyB1 LEU 446 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1avyB1 LEU 446 HD23 0.01 -0.03 0.06 -0.04 0.89 0.88 1avyB1 GLN 447 H 0.00 0.83 -0.23 -0.55 8.47 8.53 1avyB1 GLN 447 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 1avyB1 GLN 447 HB2 0.00 0.15 0.14 -0.04 2.15 2.40 1avyB1 GLN 447 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 1avyB1 GLN 447 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1avyB1 GLN 447 HG3 0.00 0.08 -0.02 -0.04 2.39 2.41 1avyB1 GLN 447 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 1avyB1 GLN 447 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 1avyB1 GLY 448 H 0.00 0.33 -0.44 -0.55 8.43 7.78 1avyB1 GLY 448 HA2 -0.00 0.03 0.59 -0.51 4.01 4.12 1avyB1 GLY 448 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1avyB1 ASP 449 H 0.00 0.58 -0.00 -0.55 8.40 8.43 1avyB1 ASP 449 HA 0.01 0.01 0.50 -0.75 4.63 4.40 1avyB1 ASP 449 HB2 0.01 0.12 0.25 -0.04 2.71 3.04 1avyB1 ASP 449 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 1avyB1 VAL 450 H 0.01 0.57 -0.09 -0.55 8.24 8.18 1avyB1 VAL 450 HA 0.02 0.03 0.48 -0.75 4.13 3.91 1avyB1 VAL 450 HB 0.01 0.07 0.09 -0.04 2.12 2.24 1avyB1 VAL 450 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1avyB1 VAL 450 HG23 0.01 0.00 -0.00 -0.04 0.95 0.93 1avyB1 GLN 451 H -0.00 0.31 -0.42 -0.55 8.47 7.81 1avyB1 GLN 451 HA -0.01 0.03 0.43 -0.75 4.36 4.06 1avyB1 GLN 451 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.21 1avyB1 GLN 451 HB3 -0.01 0.15 0.28 -0.04 2.02 2.40 1avyB1 GLN 451 HG2 -0.02 0.02 -0.55 -0.04 2.40 1.81 1avyB1 GLN 451 HG3 -0.02 -0.05 -0.06 -0.04 2.39 2.23 1avyB1 GLN 451 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.90 1avyB1 GLN 451 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 1avyB1 ALA 452 H -0.01 0.47 -0.11 -0.55 8.40 8.20 1avyB1 ALA 452 HA -0.04 0.03 0.36 -0.75 4.34 3.93 1avyB1 ALA 452 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1avyB1 LEU 453 H 0.00 0.41 -0.21 -0.55 8.37 8.03 1avyB1 LEU 453 HA -0.03 -0.00 0.37 -0.75 4.35 3.94 1avyB1 LEU 453 HB2 0.04 0.11 0.12 -0.04 1.64 1.86 1avyB1 LEU 453 HB3 0.11 -0.04 0.03 -0.04 1.64 1.70 1avyB1 LEU 453 HG 0.06 0.06 0.09 -0.04 1.64 1.82 1avyB1 LEU 453 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 1avyB1 LEU 453 HD23 0.21 -0.02 0.03 -0.04 0.89 1.06 1avyB1 GLN 454 H -0.02 0.41 -0.44 -0.55 8.47 7.87 1avyB1 GLN 454 HA -0.02 0.05 0.62 -0.75 4.36 4.25 1avyB1 GLN 454 HB2 -0.02 0.14 0.19 -0.04 2.15 2.42 1avyB1 GLN 454 HB3 -0.02 -0.07 0.08 -0.04 2.02 1.97 1avyB1 GLN 454 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 1avyB1 GLN 454 HG3 0.01 0.20 0.07 -0.04 2.39 2.62 1avyB1 GLN 454 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1avyB1 GLN 454 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 1avyB1 GLU 455 H -0.08 0.46 -0.14 -0.55 8.60 8.30 1avyB1 GLU 455 HA -0.07 0.13 0.82 -0.75 4.29 4.42 1avyB1 GLU 455 HB2 -0.06 0.03 0.04 -0.04 2.09 2.06 1avyB1 GLU 455 HB3 -0.05 -0.06 0.14 -0.04 1.99 1.97 1avyB1 GLU 455 HG2 -0.04 0.26 0.02 -0.04 2.34 2.54 1avyB1 GLU 455 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.15 1avyB1 ALA 456 H -0.24 0.22 -0.33 -0.55 8.40 7.50 1avyB1 ALA 456 HA -0.25 0.03 0.39 -0.75 4.34 3.76 1avyB1 ALA 456 HB3 -0.97 0.00 0.07 -0.04 1.41 0.46 1avyB1 GLY 457 H -0.21 0.13 -0.42 -0.55 8.43 7.38 1avyB1 GLY 457 HA2 -0.08 0.04 0.22 -0.51 4.01 3.68 1avyB1 GLY 457 HA3 -0.09 0.07 0.44 -0.51 4.01 3.92 1avyB1 TYR 458 H -0.20 0.01 -0.13 -0.55 8.29 7.43 1avyB1 TYR 458 HA -0.01 0.04 0.33 -0.75 4.56 4.18 1avyB1 TYR 458 HB2 0.01 0.00 0.00 -0.04 3.06 3.03 1avyB1 TYR 458 HB3 0.01 0.00 -0.02 -0.04 2.98 2.94 1avyB1 TYR 458 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 1avyB1 TYR 458 HE2 0.00 -0.01 0.01 -0.04 6.85 6.80 1avyB1 ILE 459 H 0.13 0.09 0.12 -0.55 8.25 8.04 1avyB1 ILE 459 HA 0.05 0.31 1.07 -0.75 4.18 4.85 1avyB1 ILE 459 HB -0.02 0.08 -0.11 -0.04 1.89 1.80 1avyB1 ILE 459 HG12 0.05 -0.09 0.13 -0.04 1.49 1.55 1avyB1 ILE 459 HG13 0.06 -0.03 0.02 -0.04 1.21 1.22 1avyB1 ILE 459 HG23 -0.14 0.03 -0.12 -0.04 0.93 0.66 1avyB1 ILE 459 HD13 -0.15 -0.00 -0.04 -0.04 0.88 0.64 1avyB1 PRO 460 HA 0.10 -0.00 0.45 -0.51 4.44 4.48 1avyB1 PRO 460 HB2 0.10 0.11 -0.03 -0.04 2.28 2.42 1avyB1 PRO 460 HB3 0.07 -0.03 0.08 -0.04 2.02 2.10 1avyB1 PRO 460 HG2 0.06 0.04 0.06 -0.04 2.03 2.14 1avyB1 PRO 460 HG3 0.06 0.04 0.04 -0.04 2.03 2.13 1avyB1 PRO 460 HD2 0.06 0.09 0.16 -0.04 3.68 3.94 1avyB1 PRO 460 HD3 0.05 0.30 0.27 -0.04 3.65 4.23 1avyB1 GLU 461 H 0.07 0.04 0.13 -0.55 8.60 8.29 1avyB1 GLU 461 HA 0.06 -0.01 0.35 -0.75 4.29 3.94 1avyB1 GLU 461 HB2 0.00 -0.04 0.15 -0.04 2.09 2.16 1avyB1 GLU 461 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1avyB1 GLU 461 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 1avyB1 GLU 461 HG3 -0.13 0.42 -0.06 -0.04 2.34 2.53 1avyB1 ALA 462 H -0.39 0.02 0.14 -0.55 8.40 7.63 1avyB1 ALA 462 HA -0.62 0.14 0.57 -0.75 4.34 3.67 1avyB1 ALA 462 HB3 -1.81 -0.01 0.08 -0.04 1.41 -0.38 1avyB1 PRO 463 HA -0.16 0.06 0.40 -0.51 4.44 4.23 1avyB1 PRO 463 HB2 -0.20 -0.05 -0.06 -0.04 2.28 1.92 1avyB1 PRO 463 HB3 -0.10 0.04 0.03 -0.04 2.02 1.95 1avyB1 PRO 463 HG2 -0.36 0.02 0.02 -0.04 2.03 1.68 1avyB1 PRO 463 HG3 -0.16 0.09 0.06 -0.04 2.03 1.97 1avyB1 PRO 463 HD2 -1.50 0.04 0.13 -0.04 3.68 2.31 1avyB1 PRO 463 HD3 -0.40 0.16 0.20 -0.04 3.65 3.57 1avyB1 ARG 464 H -0.08 0.18 0.09 -0.55 8.46 8.10 1avyB1 ARG 464 HA -0.06 0.11 0.81 -0.75 4.34 4.45 1avyB1 ARG 464 HB2 -0.04 -0.00 0.22 -0.04 1.90 2.04 1avyB1 ARG 464 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 1avyB1 ARG 464 HG2 -0.08 0.01 -0.03 -0.04 1.67 1.52 1avyB1 ARG 464 HG3 -0.10 0.15 -0.11 -0.04 1.67 1.57 1avyB1 ARG 464 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.13 1avyB1 ARG 464 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.15 1avyB1 ASP 465 H 0.04 0.17 -0.01 -0.55 8.40 8.05 1avyB1 ASP 465 HA 0.01 0.23 0.79 -0.75 4.63 4.91 1avyB1 ASP 465 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 1avyB1 ASP 465 HB3 0.03 0.05 -0.23 -0.04 2.70 2.52 1avyB1 GLY 466 H 0.01 0.11 0.07 -0.55 8.43 8.08 1avyB1 GLY 466 HA2 -0.00 0.02 0.31 -0.51 4.01 3.84 1avyB1 GLY 466 HA3 0.00 0.16 0.53 -0.51 4.01 4.19 1avyB1 GLN 467 H 0.06 0.02 -0.25 -0.55 8.47 7.75 1avyB1 GLN 467 HA -0.06 0.21 0.93 -0.75 4.36 4.69 1avyB1 GLN 467 HB2 -0.22 -0.00 -0.10 -0.04 2.15 1.79 1avyB1 GLN 467 HB3 -0.19 -0.04 0.07 -0.04 2.02 1.81 1avyB1 GLN 467 HG2 -0.03 0.09 -0.23 -0.04 2.40 2.18 1avyB1 GLN 467 HG3 0.01 0.05 -0.26 -0.04 2.39 2.15 1avyB1 GLN 467 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 1avyB1 GLN 467 HE22 0.07 -0.00 -0.07 -0.04 7.69 7.64 1avyB1 ALA 468 H -0.13 0.11 0.17 -0.55 8.40 8.00 1avyB1 ALA 468 HA -0.03 0.18 0.77 -0.75 4.34 4.51 1avyB1 ALA 468 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1avyB1 TYR 469 H 0.06 0.23 0.21 -0.55 8.29 8.25 1avyB1 TYR 469 HA 0.12 0.17 1.10 -0.75 4.56 5.19 1avyB1 TYR 469 HB2 -0.41 -0.01 0.07 -0.04 3.06 2.67 1avyB1 TYR 469 HB3 0.28 0.05 -0.02 -0.04 2.98 3.25 1avyB1 TYR 469 HD2 0.01 0.03 -0.30 -0.04 7.15 6.84 1avyB1 TYR 469 HE2 0.00 -0.02 -0.16 -0.04 6.85 6.63 1avyB1 VAL 470 H 0.37 0.71 0.35 -0.55 8.24 9.13 1avyB1 VAL 470 HA 0.33 0.15 0.84 -0.75 4.13 4.70 1avyB1 VAL 470 HB 0.00 0.03 0.07 -0.04 2.12 2.19 1avyB1 VAL 470 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1avyB1 VAL 470 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1avyB1 ARG 471 H 0.06 0.15 0.16 -0.55 8.46 8.28 1avyB1 ARG 471 HA -0.19 0.28 0.98 -0.75 4.34 4.66 1avyB1 ARG 471 HB2 -0.49 -0.02 0.02 -0.04 1.90 1.38 1avyB1 ARG 471 HB3 -0.19 -0.02 0.11 -0.04 1.80 1.66 1avyB1 ARG 471 HG2 -0.38 0.00 -0.08 -0.04 1.67 1.18 1avyB1 ARG 471 HG3 -0.30 -0.06 -0.17 -0.04 1.67 1.10 1avyB1 ARG 471 HD2 -0.92 0.19 -0.27 -0.04 3.22 2.17 1avyB1 ARG 471 HD3 -1.68 -0.02 -0.16 -0.04 3.22 1.32 1avyB1 LYS 472 H -0.08 0.78 0.31 -0.55 8.42 8.87 1avyB1 LYS 472 HA -0.05 0.06 0.74 -0.75 4.32 4.32 1avyB1 LYS 472 HB2 0.01 0.05 -0.30 -0.04 1.87 1.60 1avyB1 LYS 472 HB3 0.10 0.01 -0.09 -0.04 1.79 1.77 1avyB1 LYS 472 HG2 0.06 0.02 -0.23 -0.04 1.46 1.27 1avyB1 LYS 472 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1avyB1 LYS 472 HD2 0.19 0.01 -0.08 -0.04 1.69 1.77 1avyB1 LYS 472 HD3 0.27 -0.01 -0.10 -0.04 1.68 1.80 1avyB1 LYS 472 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 1avyB1 LYS 472 HE3 0.24 0.01 -0.04 -0.04 2.99 3.16 1avyB1 ASP 473 H -0.03 0.15 0.12 -0.55 8.40 8.10 1avyB1 ASP 473 HA -0.03 0.02 0.35 -0.75 4.63 4.23 1avyB1 ASP 473 HB2 0.01 0.09 -0.12 -0.04 2.71 2.66 1avyB1 ASP 473 HB3 -0.00 0.03 0.17 -0.04 2.70 2.86 1avyB1 GLY 474 H -0.08 0.03 -0.19 -0.55 8.43 7.63 1avyB1 GLY 474 HA2 -0.10 0.00 0.27 -0.51 4.01 3.67 1avyB1 GLY 474 HA3 -0.05 0.09 0.47 -0.51 4.01 4.02 1avyB1 GLU 475 H -0.11 0.35 -0.16 -0.55 8.60 8.12 1avyB1 GLU 475 HA -0.16 0.11 0.53 -0.75 4.29 4.02 1avyB1 GLU 475 HB2 0.05 -0.07 0.16 -0.04 2.09 2.18 1avyB1 GLU 475 HB3 -0.01 0.11 -0.16 -0.04 1.99 1.89 1avyB1 GLU 475 HG2 0.01 0.09 -0.19 -0.04 2.34 2.22 1avyB1 GLU 475 HG3 0.04 -0.01 -0.29 -0.04 2.34 2.04 1avyB1 TRP 476 H 0.15 0.16 0.17 -0.55 7.97 7.90 1avyB1 TRP 476 HA 0.09 0.19 0.78 -0.75 4.62 4.93 1avyB1 TRP 476 HB2 -0.12 -0.01 0.15 -0.04 3.23 3.22 1avyB1 TRP 476 HB3 -0.01 -0.03 -0.00 -0.04 3.23 3.15 1avyB1 TRP 476 HD1 -0.09 0.05 -0.02 -0.04 7.22 7.12 1avyB1 TRP 476 HE1 -0.04 0.48 -0.22 -0.04 10.20 10.38 1avyB1 TRP 476 HE3 0.13 0.06 -0.41 -0.04 7.59 7.33 1avyB1 TRP 476 HZ2 -0.00 0.05 -0.11 -0.04 7.44 7.33 1avyB1 TRP 476 HZ3 0.05 0.01 -0.19 -0.04 7.13 6.96 1avyB1 TRP 476 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.10 1avyB1 VAL 477 H 0.46 0.72 0.39 -0.55 8.24 9.26 1avyB1 VAL 477 HA 0.32 0.16 0.83 -0.75 4.13 4.68 1avyB1 VAL 477 HB 0.23 -0.03 0.05 -0.04 2.12 2.33 1avyB1 VAL 477 HG13 0.17 0.02 -0.26 -0.04 0.97 0.87 1avyB1 VAL 477 HG23 0.39 0.03 -0.21 -0.04 0.95 1.12 1avyB1 LEU 478 H 0.11 0.15 0.13 -0.55 8.37 8.22 1avyB1 LEU 478 HA -0.31 0.21 0.58 -0.75 4.35 4.08 1avyB1 LEU 478 HB2 -0.04 0.00 0.16 -0.04 1.64 1.72 1avyB1 LEU 478 HB3 -0.12 -0.10 0.07 -0.04 1.64 1.45 1avyB1 LEU 478 HG -0.05 0.00 0.03 -0.04 1.64 1.59 1avyB1 LEU 478 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1avyB1 LEU 478 HD23 -0.45 0.03 -0.03 -0.04 0.89 0.40 1avyB1 LEU 479 H -0.08 0.65 0.33 -0.55 8.37 8.73 1avyB1 LEU 479 HA 0.23 0.11 0.41 -0.75 4.35 4.34 1avyB1 LEU 479 HB2 0.06 0.03 -0.10 -0.04 1.64 1.58 1avyB1 LEU 479 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.66 1avyB1 LEU 479 HG 0.06 -0.01 -0.37 -0.04 1.64 1.28 1avyB1 LEU 479 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 1avyB1 LEU 479 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1avyB1 SER 480 H -0.02 0.11 -0.11 -0.55 8.46 7.90 1avyB1 SER 480 HA 0.02 0.10 0.31 -0.75 4.49 4.17 1avyB1 SER 480 HB2 -0.02 0.06 0.06 -0.04 3.95 4.02 1avyB1 SER 480 HB3 -0.04 -0.04 0.10 -0.04 3.93 3.91 1avyB1 THR 481 H -0.02 0.24 -0.61 -0.55 8.28 7.35 1avyB1 THR 481 HA -0.15 0.02 0.35 -0.75 4.39 3.85 1avyB1 THR 481 HB -0.35 0.29 0.08 -0.04 4.32 4.30 1avyB1 THR 481 HG23 -0.68 0.00 -0.14 -0.04 1.22 0.36 1avyB1 PHE 482 H 0.15 0.39 -0.27 -0.55 8.34 8.06 1avyB1 PHE 482 HA 0.00 0.19 0.67 -0.75 4.62 4.73 1avyB1 PHE 482 HB2 0.01 0.09 0.07 -0.04 3.15 3.28 1avyB1 PHE 482 HB3 0.01 -0.03 0.12 -0.04 3.06 3.12 1avyB1 PHE 482 HD2 0.01 0.06 0.04 -0.04 7.28 7.36 1avyB1 PHE 482 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1avyB1 PHE 482 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 1avyB1 LEU 483 H 0.05 0.26 -0.35 -0.55 8.37 7.78 1avyB1 LEU 483 HA 0.05 0.14 0.77 -0.75 4.35 4.57 1avyB1 LEU 483 HB2 0.03 -0.03 0.07 -0.04 1.64 1.66 1avyB1 LEU 483 HB3 0.03 -0.03 0.13 -0.04 1.64 1.72 1avyB1 LEU 483 HG 0.09 0.09 -0.17 -0.04 1.64 1.61 1avyB1 LEU 483 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.80 1avyB1 LEU 483 HD23 0.05 0.04 -0.10 -0.04 0.89 0.85 1avyB1 SER 484 H -0.02 0.24 -0.30 -0.55 8.46 7.83 1avyB1 SER 484 HA -0.01 0.12 0.72 -0.75 4.49 4.57 1avyB1 SER 484 HB2 -0.04 0.16 0.03 -0.04 3.95 4.05 1avyB1 SER 484 HB3 -0.05 -0.04 -0.07 -0.04 3.93 3.73 1avyB1 PRO 485 HA -0.01 0.13 0.13 -0.51 4.44 4.18 1avyB1 PRO 485 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 1avyB1 PRO 485 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1avyB1 PRO 485 HG2 -0.02 0.03 0.05 -0.04 2.03 2.04 1avyB1 PRO 485 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1avyB1 PRO 485 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 1avyB1 PRO 485 HD3 -0.01 0.13 0.14 -0.04 3.65 3.86