============================================================================= 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 40 0.840 -0.317 -3.212 10.636 -99.200 -91.000 TYR 51 0.840 -4.589 7.917 26.512 -99.200 -91.000 TRP 58 1.040 -4.572 4.150 21.636 -99.200 -91.000 TRP6 58 1.020 -2.748 2.802 22.283 -99.200 -91.000 PHE 64 1.000 -7.523 -0.152 33.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avyA1 THR 419 HA 0.00 -0.12 0.27 -0.75 4.39 3.78 1avyA1 THR 419 HB 0.00 0.07 0.09 -0.04 4.32 4.43 1avyA1 THR 419 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 1avyA1 ASN 420 H 0.00 0.11 0.16 -0.55 8.53 8.25 1avyA1 ASN 420 HA 0.00 0.27 0.87 -0.75 4.76 5.16 1avyA1 ASN 420 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 1avyA1 ASN 420 HB3 0.00 0.11 -0.01 -0.04 2.79 2.85 1avyA1 ASN 420 HD21 0.00 0.02 -0.09 -0.04 7.03 6.93 1avyA1 ASN 420 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 1avyA1 LYS 421 H 0.00 0.19 0.07 -0.55 8.42 8.13 1avyA1 LYS 421 HA 0.00 0.04 0.40 -0.75 4.32 4.00 1avyA1 LYS 421 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 1avyA1 LYS 421 HB3 0.00 0.08 0.00 -0.04 1.79 1.83 1avyA1 LYS 421 HG2 0.00 -0.04 0.13 -0.04 1.46 1.51 1avyA1 LYS 421 HG3 0.00 0.03 0.08 -0.04 1.46 1.54 1avyA1 LYS 421 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1avyA1 LYS 421 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 1avyA1 LYS 421 HE2 0.00 0.04 0.02 -0.04 2.99 3.00 1avyA1 LYS 421 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1avyA1 ILE 422 H 0.00 -0.03 -1.63 -0.55 8.25 6.04 1avyA1 ILE 422 HA 0.00 0.10 0.51 -0.75 4.18 4.04 1avyA1 ILE 422 HB 0.00 0.05 -0.00 -0.04 1.89 1.90 1avyA1 ILE 422 HG12 0.00 -0.12 -0.18 -0.04 1.49 1.15 1avyA1 ILE 422 HG13 0.00 0.10 -0.04 -0.04 1.21 1.23 1avyA1 ILE 422 HG23 0.00 0.01 -0.01 -0.04 0.93 0.90 1avyA1 ILE 422 HD13 0.00 0.02 -0.04 -0.04 0.88 0.81 1avyA1 LYS 423 H 0.00 1.10 0.26 -0.55 8.42 9.22 1avyA1 LYS 423 HA 0.00 0.14 0.68 -0.75 4.32 4.39 1avyA1 ALA 424 H 0.00 0.13 -0.09 -0.55 8.40 7.90 1avyA1 ALA 424 HA 0.00 0.12 0.51 -0.75 4.34 4.22 1avyA1 ALA 424 HB3 0.00 0.04 0.07 -0.04 1.41 1.49 1avyA1 ILE 425 H 0.00 0.29 -0.26 -0.55 8.25 7.73 1avyA1 ILE 425 HA 0.00 0.08 0.46 -0.75 4.18 3.96 1avyA1 ILE 425 HB 0.00 0.05 0.19 -0.04 1.89 2.09 1avyA1 ILE 425 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 1avyA1 ILE 425 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 1avyA1 ILE 425 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1avyA1 ILE 425 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1avyA1 GLU 426 H 0.00 0.18 -0.54 -0.55 8.60 7.69 1avyA1 GLU 426 HA 0.00 0.07 0.47 -0.75 4.29 4.07 1avyA1 GLU 426 HB2 0.00 0.08 0.28 -0.04 2.09 2.41 1avyA1 GLU 426 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1avyA1 GLU 426 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1avyA1 GLU 426 HG3 0.00 -0.01 0.08 -0.04 2.34 2.36 1avyA1 THR 427 H 0.00 0.48 -0.11 -0.55 8.28 8.10 1avyA1 THR 427 HA 0.00 0.05 0.44 -0.75 4.39 4.13 1avyA1 THR 427 HB 0.00 -0.02 0.07 -0.04 4.32 4.32 1avyA1 THR 427 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1avyA1 ASP 428 H 0.00 0.34 -0.46 -0.55 8.40 7.73 1avyA1 ASP 428 HA 0.00 0.04 0.50 -0.75 4.63 4.41 1avyA1 ASP 428 HB2 0.00 0.09 0.20 -0.04 2.71 2.96 1avyA1 ASP 428 HB3 0.00 -0.03 0.00 -0.04 2.70 2.63 1avyA1 ILE 429 H 0.00 0.47 -0.17 -0.55 8.25 8.00 1avyA1 ILE 429 HA 0.00 0.03 0.52 -0.75 4.18 3.98 1avyA1 ILE 429 HB 0.00 0.11 0.18 -0.04 1.89 2.15 1avyA1 ILE 429 HG12 0.00 -0.06 0.05 -0.04 1.49 1.43 1avyA1 ILE 429 HG13 0.00 0.38 0.17 -0.04 1.21 1.72 1avyA1 ILE 429 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1avyA1 ILE 429 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1avyA1 ALA 430 H 0.00 0.55 -0.13 -0.55 8.40 8.27 1avyA1 ALA 430 HA 0.00 0.02 0.39 -0.75 4.34 4.00 1avyA1 ALA 430 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1avyA1 SER 431 H 0.00 0.49 -0.28 -0.55 8.46 8.13 1avyA1 SER 431 HA 0.00 0.01 0.43 -0.75 4.49 4.18 1avyA1 SER 431 HB2 0.00 0.09 0.16 -0.04 3.95 4.16 1avyA1 SER 431 HB3 0.00 0.11 0.20 -0.04 3.93 4.20 1avyA1 VAL 432 H 0.00 0.54 -0.08 -0.55 8.24 8.15 1avyA1 VAL 432 HA 0.00 -0.00 0.43 -0.75 4.13 3.81 1avyA1 VAL 432 HB 0.00 0.11 0.21 -0.04 2.12 2.40 1avyA1 VAL 432 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1avyA1 VAL 432 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 1avyA1 ARG 433 H 0.00 0.65 -0.21 -0.55 8.46 8.35 1avyA1 ARG 433 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 1avyA1 ARG 433 HB2 0.00 0.26 0.18 -0.04 1.90 2.29 1avyA1 ARG 433 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1avyA1 ARG 433 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1avyA1 ARG 433 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1avyA1 ARG 433 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1avyA1 ARG 433 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1avyA1 GLN 434 H 0.00 0.50 -0.22 -0.55 8.47 8.20 1avyA1 GLN 434 HA 0.00 0.03 0.51 -0.75 4.36 4.14 1avyA1 GLN 434 HB2 0.00 0.08 0.16 -0.04 2.15 2.34 1avyA1 GLN 434 HB3 0.00 0.13 0.18 -0.04 2.02 2.29 1avyA1 GLN 434 HG2 0.00 -0.06 0.09 -0.04 2.40 2.39 1avyA1 GLN 434 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 1avyA1 GLN 434 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.89 1avyA1 GLN 434 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1avyA1 GLU 435 H 0.00 0.52 -0.06 -0.55 8.60 8.51 1avyA1 GLU 435 HA 0.00 0.01 0.51 -0.75 4.29 4.06 1avyA1 GLU 435 HB2 0.00 0.17 0.23 -0.04 2.09 2.44 1avyA1 GLU 435 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1avyA1 GLU 435 HG2 0.00 -0.04 0.07 -0.04 2.34 2.32 1avyA1 GLU 435 HG3 0.00 0.09 0.08 -0.04 2.34 2.47 1avyA1 VAL 436 H 0.00 0.58 -0.16 -0.55 8.24 8.11 1avyA1 VAL 436 HA 0.00 -0.00 0.46 -0.75 4.13 3.84 1avyA1 VAL 436 HB 0.00 0.12 0.17 -0.04 2.12 2.37 1avyA1 VAL 436 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1avyA1 VAL 436 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1avyA1 ASN 437 H 0.00 0.38 -0.35 -0.55 8.53 8.01 1avyA1 ASN 437 HA 0.00 0.02 0.49 -0.75 4.76 4.52 1avyA1 ASN 437 HB2 0.00 0.18 0.27 -0.04 2.88 3.29 1avyA1 ASN 437 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 1avyA1 ASN 437 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1avyA1 ASN 437 HD22 0.00 -0.03 0.02 -0.04 7.74 7.69 1avyA1 THR 438 H 0.00 0.51 -0.07 -0.55 8.28 8.18 1avyA1 THR 438 HA 0.00 0.02 0.46 -0.75 4.39 4.12 1avyA1 THR 438 HB 0.00 0.13 0.21 -0.04 4.32 4.63 1avyA1 THR 438 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1avyA1 ALA 439 H 0.00 0.62 -0.11 -0.55 8.40 8.37 1avyA1 ALA 439 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 1avyA1 ALA 439 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 1avyA1 LYS 440 H 0.00 0.59 -0.16 -0.55 8.42 8.29 1avyA1 LYS 440 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 1avyA1 LYS 440 HB2 0.00 0.18 0.19 -0.04 1.87 2.20 1avyA1 LYS 440 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 1avyA1 LYS 440 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1avyA1 LYS 440 HG3 0.00 0.24 0.12 -0.04 1.46 1.78 1avyA1 LYS 440 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1avyA1 LYS 440 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1avyA1 LYS 440 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.85 1avyA1 LYS 440 HE3 0.00 0.05 0.05 -0.04 2.99 3.05 1avyA1 GLY 441 H 0.00 0.39 -0.48 -0.55 8.43 7.80 1avyA1 GLY 441 HA2 0.00 0.03 0.54 -0.51 4.01 4.07 1avyA1 GLY 441 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1avyA1 ASN 442 H 0.00 0.55 0.09 -0.55 8.53 8.63 1avyA1 ASN 442 HA 0.00 0.02 0.51 -0.75 4.76 4.54 1avyA1 ASN 442 HB2 0.00 0.09 0.17 -0.04 2.88 3.10 1avyA1 ASN 442 HB3 0.00 -0.04 0.06 -0.04 2.79 2.78 1avyA1 ASN 442 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1avyA1 ASN 442 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1avyA1 ILE 443 H 0.00 0.56 -0.27 -0.55 8.25 7.99 1avyA1 ILE 443 HA 0.00 0.02 0.49 -0.75 4.18 3.94 1avyA1 ILE 443 HB 0.00 0.12 0.17 -0.04 1.89 2.14 1avyA1 ILE 443 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 1avyA1 ILE 443 HG13 0.00 0.31 0.03 -0.04 1.21 1.51 1avyA1 ILE 443 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1avyA1 ILE 443 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1avyA1 SER 444 H 0.00 0.44 -0.18 -0.55 8.46 8.17 1avyA1 SER 444 HA 0.00 0.02 0.46 -0.75 4.49 4.22 1avyA1 SER 444 HB2 0.00 0.14 0.27 -0.04 3.95 4.32 1avyA1 SER 444 HB3 0.00 -0.05 0.02 -0.04 3.93 3.87 1avyA1 SER 445 H 0.00 0.50 -0.17 -0.55 8.46 8.24 1avyA1 SER 445 HA 0.00 0.02 0.45 -0.75 4.49 4.21 1avyA1 SER 445 HB2 0.00 0.14 0.17 -0.04 3.95 4.22 1avyA1 SER 445 HB3 0.00 0.08 0.13 -0.04 3.93 4.10 1avyA1 LEU 446 H 0.00 0.54 -0.20 -0.55 8.37 8.17 1avyA1 LEU 446 HA 0.01 -0.00 0.42 -0.75 4.35 4.02 1avyA1 LEU 446 HB2 0.00 0.15 0.26 -0.04 1.64 2.02 1avyA1 LEU 446 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1avyA1 LEU 446 HG 0.01 0.05 0.10 -0.04 1.64 1.76 1avyA1 LEU 446 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1avyA1 LEU 446 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 1avyA1 GLN 447 H 0.00 0.52 -0.20 -0.55 8.47 8.24 1avyA1 GLN 447 HA 0.00 -0.00 0.44 -0.75 4.36 4.04 1avyA1 GLN 447 HB2 0.00 0.16 0.17 -0.04 2.15 2.43 1avyA1 GLN 447 HB3 0.00 -0.05 0.04 -0.04 2.02 1.96 1avyA1 GLN 447 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1avyA1 GLN 447 HG3 0.00 0.37 0.16 -0.04 2.39 2.88 1avyA1 GLN 447 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1avyA1 GLN 447 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.62 1avyA1 GLY 448 H 0.00 0.49 -0.17 -0.55 8.43 8.21 1avyA1 GLY 448 HA2 -0.00 0.03 0.50 -0.51 4.01 4.02 1avyA1 GLY 448 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1avyA1 ASP 449 H 0.01 0.42 -0.27 -0.55 8.40 8.01 1avyA1 ASP 449 HA 0.01 0.06 0.56 -0.75 4.63 4.50 1avyA1 ASP 449 HB2 0.01 0.13 0.21 -0.04 2.71 3.02 1avyA1 ASP 449 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1avyA1 VAL 450 H 0.01 0.56 -0.00 -0.55 8.24 8.26 1avyA1 VAL 450 HA 0.02 0.04 0.49 -0.75 4.13 3.92 1avyA1 VAL 450 HB 0.01 0.09 0.17 -0.04 2.12 2.35 1avyA1 VAL 450 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1avyA1 VAL 450 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 1avyA1 GLN 451 H 0.00 0.45 -0.23 -0.55 8.47 8.15 1avyA1 GLN 451 HA -0.01 0.03 0.44 -0.75 4.36 4.07 1avyA1 GLN 451 HB2 -0.00 0.18 0.18 -0.04 2.15 2.47 1avyA1 GLN 451 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 1avyA1 GLN 451 HG2 -0.02 -0.02 -0.11 -0.04 2.40 2.22 1avyA1 GLN 451 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1avyA1 GLN 451 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1avyA1 GLN 451 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.68 1avyA1 ALA 452 H -0.00 0.39 -0.25 -0.55 8.40 7.99 1avyA1 ALA 452 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1avyA1 ALA 452 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1avyA1 LEU 453 H 0.01 0.41 -0.26 -0.55 8.37 7.98 1avyA1 LEU 453 HA 0.02 0.02 0.45 -0.75 4.35 4.09 1avyA1 LEU 453 HB2 0.04 0.10 0.20 -0.04 1.64 1.93 1avyA1 LEU 453 HB3 0.10 -0.05 0.02 -0.04 1.64 1.67 1avyA1 LEU 453 HG 0.06 0.16 0.09 -0.04 1.64 1.91 1avyA1 LEU 453 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 1avyA1 LEU 453 HD23 0.18 -0.02 0.02 -0.04 0.89 1.03 1avyA1 GLN 454 H -0.02 0.45 -0.27 -0.55 8.47 8.08 1avyA1 GLN 454 HA -0.04 0.02 0.48 -0.75 4.36 4.07 1avyA1 GLN 454 HB2 -0.02 0.13 0.20 -0.04 2.15 2.41 1avyA1 GLN 454 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.93 1avyA1 GLN 454 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.34 1avyA1 GLN 454 HG3 0.00 0.08 0.08 -0.04 2.39 2.51 1avyA1 GLN 454 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 1avyA1 GLN 454 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1avyA1 GLU 455 H -0.07 0.37 -0.23 -0.55 8.60 8.12 1avyA1 GLU 455 HA -0.08 0.08 0.62 -0.75 4.29 4.17 1avyA1 GLU 455 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 1avyA1 GLU 455 HB3 -0.06 -0.06 0.08 -0.04 1.99 1.92 1avyA1 GLU 455 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1avyA1 GLU 455 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 1avyA1 ALA 456 H -0.24 0.30 -0.36 -0.55 8.40 7.55 1avyA1 ALA 456 HA -0.20 0.01 0.38 -0.75 4.34 3.78 1avyA1 ALA 456 HB3 -0.76 0.02 0.09 -0.04 1.41 0.72 1avyA1 GLY 457 H -0.27 0.18 -0.49 -0.55 8.43 7.29 1avyA1 GLY 457 HA2 -0.12 0.04 0.25 -0.51 4.01 3.68 1avyA1 GLY 457 HA3 -0.11 0.04 0.37 -0.51 4.01 3.80 1avyA1 TYR 458 H -0.34 0.05 -0.08 -0.55 8.29 7.37 1avyA1 TYR 458 HA -0.00 0.06 0.35 -0.75 4.56 4.21 1avyA1 TYR 458 HB2 0.01 -0.01 -0.01 -0.04 3.06 3.01 1avyA1 TYR 458 HB3 0.02 -0.00 0.04 -0.04 2.98 3.00 1avyA1 TYR 458 HD2 0.01 0.02 -0.04 -0.04 7.15 7.09 1avyA1 TYR 458 HE2 0.00 -0.02 0.00 -0.04 6.85 6.80 1avyA1 ILE 459 H 0.16 0.08 0.14 -0.55 8.25 8.08 1avyA1 ILE 459 HA 0.04 0.26 0.92 -0.75 4.18 4.65 1avyA1 ILE 459 HB -0.11 0.05 -0.01 -0.04 1.89 1.78 1avyA1 ILE 459 HG12 0.12 -0.09 0.10 -0.04 1.49 1.58 1avyA1 ILE 459 HG13 0.27 0.10 -0.17 -0.04 1.21 1.37 1avyA1 ILE 459 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1avyA1 ILE 459 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 1avyA1 PRO 460 HA 0.12 0.05 0.51 -0.51 4.44 4.61 1avyA1 PRO 460 HB2 0.13 0.09 0.04 -0.04 2.28 2.50 1avyA1 PRO 460 HB3 0.08 -0.01 0.08 -0.04 2.02 2.14 1avyA1 PRO 460 HG2 0.13 0.04 0.03 -0.04 2.03 2.19 1avyA1 PRO 460 HG3 0.07 0.03 0.06 -0.04 2.03 2.14 1avyA1 PRO 460 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 1avyA1 PRO 460 HD3 0.05 0.22 0.20 -0.04 3.65 4.08 1avyA1 GLU 461 H 0.08 0.04 0.12 -0.55 8.60 8.29 1avyA1 GLU 461 HA 0.02 0.03 0.39 -0.75 4.29 3.99 1avyA1 GLU 461 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 1avyA1 GLU 461 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.94 1avyA1 GLU 461 HG2 -0.09 -0.07 -0.00 -0.04 2.34 2.13 1avyA1 GLU 461 HG3 -0.19 0.54 -0.07 -0.04 2.34 2.57 1avyA1 ALA 462 H -0.57 0.04 0.13 -0.55 8.40 7.45 1avyA1 ALA 462 HA -1.33 0.12 0.52 -0.75 4.34 2.89 1avyA1 ALA 462 HB3 -1.63 -0.01 0.07 -0.04 1.41 -0.19 1avyA1 PRO 463 HA -0.17 0.07 0.39 -0.51 4.44 4.23 1avyA1 PRO 463 HB2 -0.10 -0.07 -0.04 -0.04 2.28 2.02 1avyA1 PRO 463 HB3 -0.08 0.04 0.04 -0.04 2.02 1.98 1avyA1 PRO 463 HG2 -0.35 0.03 0.03 -0.04 2.03 1.70 1avyA1 PRO 463 HG3 -0.19 0.09 0.06 -0.04 2.03 1.94 1avyA1 PRO 463 HD2 -1.87 0.05 0.11 -0.04 3.68 1.93 1avyA1 PRO 463 HD3 -0.63 0.15 0.19 -0.04 3.65 3.32 1avyA1 ARG 464 H -0.07 0.18 0.06 -0.55 8.46 8.08 1avyA1 ARG 464 HA -0.06 0.14 0.81 -0.75 4.34 4.48 1avyA1 ARG 464 HB2 -0.04 -0.00 0.25 -0.04 1.90 2.07 1avyA1 ARG 464 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.85 1avyA1 ARG 464 HG2 -0.09 0.10 -0.09 -0.04 1.67 1.54 1avyA1 ARG 464 HG3 -0.07 0.02 0.01 -0.04 1.67 1.59 1avyA1 ARG 464 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 1avyA1 ARG 464 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 1avyA1 ASP 465 H 0.04 0.24 -0.20 -0.55 8.40 7.94 1avyA1 ASP 465 HA 0.01 0.26 0.87 -0.75 4.63 5.02 1avyA1 ASP 465 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 1avyA1 ASP 465 HB3 0.04 0.03 -0.12 -0.04 2.70 2.60 1avyA1 GLY 466 H 0.02 0.12 -0.01 -0.55 8.43 8.01 1avyA1 GLY 466 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 1avyA1 GLY 466 HA3 0.00 0.14 0.49 -0.51 4.01 4.13 1avyA1 GLN 467 H 0.07 -0.03 -0.32 -0.55 8.47 7.64 1avyA1 GLN 467 HA -0.06 0.20 0.89 -0.75 4.36 4.64 1avyA1 GLN 467 HB2 -0.19 -0.01 -0.12 -0.04 2.15 1.79 1avyA1 GLN 467 HB3 -0.23 -0.03 0.05 -0.04 2.02 1.77 1avyA1 GLN 467 HG2 0.01 0.06 -0.35 -0.04 2.40 2.08 1avyA1 GLN 467 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.26 1avyA1 GLN 467 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 1avyA1 GLN 467 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.59 1avyA1 ALA 468 H -0.13 0.11 0.18 -0.55 8.40 8.01 1avyA1 ALA 468 HA -0.00 0.17 0.73 -0.75 4.34 4.48 1avyA1 ALA 468 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1avyA1 TYR 469 H 0.12 0.26 0.22 -0.55 8.29 8.34 1avyA1 TYR 469 HA 0.14 0.16 1.07 -0.75 4.56 5.17 1avyA1 TYR 469 HB2 -0.22 -0.01 0.03 -0.04 3.06 2.82 1avyA1 TYR 469 HB3 0.37 0.08 -0.04 -0.04 2.98 3.34 1avyA1 TYR 469 HD2 0.04 0.05 -0.44 -0.04 7.15 6.76 1avyA1 TYR 469 HE2 0.02 -0.02 -0.16 -0.04 6.85 6.65 1avyA1 VAL 470 H 0.39 0.67 0.34 -0.55 8.24 9.09 1avyA1 VAL 470 HA 0.30 0.15 0.83 -0.75 4.13 4.66 1avyA1 VAL 470 HB 0.03 0.02 0.10 -0.04 2.12 2.23 1avyA1 VAL 470 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.85 1avyA1 VAL 470 HG23 0.11 0.04 -0.17 -0.04 0.95 0.89 1avyA1 ARG 471 H 0.06 0.16 0.17 -0.55 8.46 8.30 1avyA1 ARG 471 HA -0.18 0.31 1.03 -0.75 4.34 4.74 1avyA1 ARG 471 HB2 -0.40 -0.01 -0.01 -0.04 1.90 1.44 1avyA1 ARG 471 HB3 -0.16 -0.02 0.10 -0.04 1.80 1.68 1avyA1 ARG 471 HG2 -0.36 0.02 -0.07 -0.04 1.67 1.21 1avyA1 ARG 471 HG3 -0.29 -0.09 -0.15 -0.04 1.67 1.09 1avyA1 ARG 471 HD2 -0.85 0.18 -0.29 -0.04 3.22 2.21 1avyA1 ARG 471 HD3 -1.77 0.00 -0.18 -0.04 3.22 1.24 1avyA1 LYS 472 H -0.09 0.78 0.29 -0.55 8.42 8.84 1avyA1 LYS 472 HA -0.05 0.06 0.69 -0.75 4.32 4.27 1avyA1 LYS 472 HB2 0.03 0.06 -0.22 -0.04 1.87 1.70 1avyA1 LYS 472 HB3 0.10 0.01 -0.05 -0.04 1.79 1.81 1avyA1 LYS 472 HG2 0.04 0.02 -0.26 -0.04 1.46 1.22 1avyA1 LYS 472 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 1avyA1 LYS 472 HD2 0.17 0.01 -0.05 -0.04 1.69 1.78 1avyA1 LYS 472 HD3 0.27 -0.01 -0.10 -0.04 1.68 1.80 1avyA1 LYS 472 HE2 0.10 0.00 -0.08 -0.04 2.99 2.97 1avyA1 LYS 472 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.95 1avyA1 ASP 473 H -0.04 0.16 0.12 -0.55 8.40 8.10 1avyA1 ASP 473 HA -0.03 0.03 0.35 -0.75 4.63 4.22 1avyA1 ASP 473 HB2 0.01 0.10 -0.17 -0.04 2.71 2.60 1avyA1 ASP 473 HB3 -0.01 0.03 0.20 -0.04 2.70 2.88 1avyA1 GLY 474 H -0.10 0.03 -0.18 -0.55 8.43 7.63 1avyA1 GLY 474 HA2 -0.14 0.01 0.25 -0.51 4.01 3.62 1avyA1 GLY 474 HA3 -0.08 0.08 0.39 -0.51 4.01 3.90 1avyA1 GLU 475 H -0.14 0.26 -0.28 -0.55 8.60 7.89 1avyA1 GLU 475 HA -0.16 0.12 0.66 -0.75 4.29 4.17 1avyA1 GLU 475 HB2 0.03 -0.04 0.10 -0.04 2.09 2.13 1avyA1 GLU 475 HB3 -0.02 0.09 -0.28 -0.04 1.99 1.74 1avyA1 GLU 475 HG2 0.05 -0.09 -0.46 -0.04 2.34 1.80 1avyA1 GLU 475 HG3 0.08 -0.01 -0.19 -0.04 2.34 2.18 1avyA1 TRP 476 H 0.13 0.17 0.14 -0.55 7.97 7.87 1avyA1 TRP 476 HA 0.09 0.25 0.76 -0.75 4.62 4.97 1avyA1 TRP 476 HB2 -0.17 -0.02 0.17 -0.04 3.23 3.18 1avyA1 TRP 476 HB3 -0.14 -0.04 -0.01 -0.04 3.23 3.00 1avyA1 TRP 476 HD1 -0.10 0.01 -0.04 -0.04 7.22 7.05 1avyA1 TRP 476 HE1 -0.04 0.54 -0.35 -0.04 10.20 10.30 1avyA1 TRP 476 HE3 0.12 0.09 -0.34 -0.04 7.59 7.42 1avyA1 TRP 476 HZ2 -0.00 0.12 -0.12 -0.04 7.44 7.39 1avyA1 TRP 476 HZ3 0.05 -0.01 -0.21 -0.04 7.13 6.93 1avyA1 TRP 476 HH2 0.02 -0.02 -0.07 -0.04 7.19 7.08 1avyA1 VAL 477 H 0.43 0.64 0.33 -0.55 8.24 9.09 1avyA1 VAL 477 HA 0.30 0.14 0.85 -0.75 4.13 4.67 1avyA1 VAL 477 HB 0.36 -0.02 -0.06 -0.04 2.12 2.36 1avyA1 VAL 477 HG13 0.16 0.03 -0.08 -0.04 0.97 1.04 1avyA1 VAL 477 HG23 0.17 0.02 -0.23 -0.04 0.95 0.88 1avyA1 LEU 478 H 0.10 0.15 0.12 -0.55 8.37 8.19 1avyA1 LEU 478 HA -0.39 0.20 0.55 -0.75 4.35 3.96 1avyA1 LEU 478 HB2 -0.07 0.02 0.15 -0.04 1.64 1.69 1avyA1 LEU 478 HB3 -0.15 -0.10 0.05 -0.04 1.64 1.40 1avyA1 LEU 478 HG -0.06 0.02 0.04 -0.04 1.64 1.60 1avyA1 LEU 478 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1avyA1 LEU 478 HD23 -0.53 0.02 -0.03 -0.04 0.89 0.31 1avyA1 LEU 479 H -0.07 0.63 0.30 -0.55 8.37 8.69 1avyA1 LEU 479 HA 0.29 0.12 0.38 -0.75 4.35 4.37 1avyA1 LEU 479 HB2 0.08 0.03 -0.10 -0.04 1.64 1.61 1avyA1 LEU 479 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1avyA1 LEU 479 HG 0.06 -0.00 -0.42 -0.04 1.64 1.24 1avyA1 LEU 479 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 1avyA1 LEU 479 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1avyA1 SER 480 H -0.03 0.12 -0.11 -0.55 8.46 7.89 1avyA1 SER 480 HA 0.02 0.09 0.33 -0.75 4.49 4.17 1avyA1 SER 480 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.84 1avyA1 SER 480 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 1avyA1 THR 481 H -0.05 0.23 -0.73 -0.55 8.28 7.18 1avyA1 THR 481 HA -0.17 0.01 0.27 -0.75 4.39 3.75 1avyA1 THR 481 HB -0.30 0.48 0.08 -0.04 4.32 4.54 1avyA1 THR 481 HG23 -0.84 0.02 -0.17 -0.04 1.22 0.19 1avyA1 PHE 482 H 0.10 0.48 -0.35 -0.55 8.34 8.02 1avyA1 PHE 482 HA 0.00 0.28 0.81 -0.75 4.62 4.96 1avyA1 PHE 482 HB2 0.01 0.05 0.02 -0.04 3.15 3.18 1avyA1 PHE 482 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 1avyA1 PHE 482 HD2 0.01 0.04 0.01 -0.04 7.28 7.31 1avyA1 PHE 482 HE2 0.03 -0.03 -0.14 -0.04 7.38 7.20 1avyA1 PHE 482 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.16 1avyA1 LEU 483 H 0.06 0.22 -0.33 -0.55 8.37 7.78 1avyA1 LEU 483 HA 0.06 0.13 0.73 -0.75 4.35 4.51 1avyA1 LEU 483 HB2 0.03 -0.04 0.15 -0.04 1.64 1.74 1avyA1 LEU 483 HB3 0.03 -0.04 0.19 -0.04 1.64 1.78 1avyA1 LEU 483 HG 0.09 0.08 -0.15 -0.04 1.64 1.62 1avyA1 LEU 483 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1avyA1 LEU 483 HD23 0.05 0.03 -0.06 -0.04 0.89 0.87 1avyA1 SER 484 H 0.02 0.51 -0.71 -0.55 8.46 7.74 1avyA1 SER 484 HA -0.00 0.04 0.39 -0.75 4.49 4.16 1avyA1 SER 484 HB2 -0.04 0.06 -0.21 -0.04 3.95 3.71 1avyA1 SER 484 HB3 -0.02 -0.12 0.03 -0.04 3.93 3.78 1avyA1 PRO 485 HA 0.00 0.13 0.44 -0.51 4.44 4.50 1avyA1 PRO 485 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 1avyA1 PRO 485 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1avyA1 PRO 485 HG2 -0.01 -0.08 0.12 -0.04 2.03 2.01 1avyA1 PRO 485 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 1avyA1 PRO 485 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1avyA1 PRO 485 HD3 -0.00 0.14 0.14 -0.04 3.65 3.88 1avyA1 ALA 486 H -0.03 0.02 -0.12 -0.55 8.40 7.72 1avyA1 ALA 486 HA -0.05 0.30 0.74 -0.75 4.34 4.57 1avyA1 ALA 486 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.34