============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 11 0.840 -0.877 -9.674 8.468 -99.200 -91.000 TRP 20 1.040 -0.754 -3.140 -5.760 -99.200 -91.000 TRP6 20 1.020 0.448 -2.358 -3.890 -99.200 -91.000 PHE 28 1.000 -2.718 -1.756 -0.259 -99.200 -91.000 PHE 32 1.000 -1.128 9.212 -1.809 -99.200 -91.000 HIS 35 0.900 -1.908 8.376 6.867 -99.200 -91.000 PHE 39 1.000 2.996 5.908 -3.199 -99.200 -91.000 PHE 45 1.000 -0.818 0.533 5.221 -99.200 -91.000 TYR 57 0.840 -2.051 2.125 -4.403 -99.200 -91.000 TYR 58 0.840 1.093 6.128 -10.670 -99.200 -91.000 TYR 59 0.840 2.040 -0.127 -13.186 -99.200 -91.000 TYR 67 0.840 -7.668 6.408 -8.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc5A25 ASN 413 H 0.00 0.02 0.05 -0.55 8.53 8.06 1xc5A25 ASN 413 HA 0.00 -0.06 0.19 -0.75 4.76 4.13 1xc5A25 ASN 413 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 1xc5A25 ASN 413 HB3 0.00 -0.00 -0.01 -0.04 2.79 2.74 1xc5A25 ASN 413 HD21 0.00 -0.02 0.08 -0.04 7.03 7.05 1xc5A25 ASN 413 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1xc5A25 GLY 414 H 0.00 0.22 0.14 -0.55 8.43 8.24 1xc5A25 GLY 414 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 1xc5A25 GLY 414 HA3 0.01 0.10 0.56 -0.51 4.01 4.17 1xc5A25 LEU 415 H 0.01 0.21 -0.01 -0.55 8.37 8.04 1xc5A25 LEU 415 HA 0.01 0.10 0.74 -0.75 4.35 4.45 1xc5A25 LEU 415 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1xc5A25 LEU 415 HB3 0.01 0.11 0.06 -0.04 1.64 1.78 1xc5A25 LEU 415 HG 0.01 0.17 -0.32 -0.04 1.64 1.45 1xc5A25 LEU 415 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1xc5A25 LEU 415 HD23 0.01 0.00 0.04 -0.04 0.89 0.89 1xc5A25 MET 416 H 0.01 0.09 -0.01 -0.55 8.47 8.02 1xc5A25 MET 416 HA 0.01 0.11 0.51 -0.75 4.52 4.40 1xc5A25 MET 416 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 1xc5A25 MET 416 HB3 0.00 -0.07 0.11 -0.04 2.03 2.03 1xc5A25 MET 416 HG2 -0.01 0.00 -0.06 -0.04 2.63 2.52 1xc5A25 MET 416 HG3 0.01 0.02 -0.00 -0.04 2.56 2.54 1xc5A25 MET 416 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1xc5A25 ALA 417 H 0.01 0.00 0.06 -0.55 8.40 7.92 1xc5A25 ALA 417 HA 0.02 0.06 0.40 -0.75 4.34 4.07 1xc5A25 ALA 417 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1xc5A25 ASP 418 H 0.05 0.11 -0.05 -0.55 8.40 7.97 1xc5A25 ASP 418 HA 0.03 0.10 0.41 -0.75 4.63 4.42 1xc5A25 ASP 418 HB2 0.04 0.19 -0.46 -0.04 2.71 2.43 1xc5A25 ASP 418 HB3 0.07 -0.09 0.15 -0.04 2.70 2.78 1xc5A25 PRO 419 HA 0.07 0.08 0.45 -0.51 4.44 4.53 1xc5A25 PRO 419 HB2 0.01 0.00 0.12 -0.04 2.28 2.37 1xc5A25 PRO 419 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1xc5A25 PRO 419 HG2 -0.00 0.03 0.14 -0.04 2.03 2.16 1xc5A25 PRO 419 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1xc5A25 PRO 419 HD2 0.01 0.13 0.08 -0.04 3.68 3.86 1xc5A25 PRO 419 HD3 0.02 0.07 0.06 -0.04 3.65 3.75 1xc5A25 MET 420 H 0.16 0.54 0.34 -0.55 8.47 8.95 1xc5A25 MET 420 HA -0.03 0.15 0.83 -0.75 4.52 4.71 1xc5A25 MET 420 HB2 0.01 0.07 -0.18 -0.04 2.15 2.02 1xc5A25 MET 420 HB3 0.12 -0.03 0.18 -0.04 2.03 2.25 1xc5A25 MET 420 HG2 0.18 -0.08 -0.17 -0.04 2.63 2.52 1xc5A25 MET 420 HG3 -0.19 0.02 0.00 -0.04 2.56 2.36 1xc5A25 MET 420 HE3 0.17 -0.01 0.02 -0.04 2.10 2.24 1xc5A25 LYS 421 H 0.27 0.20 0.20 -0.55 8.42 8.54 1xc5A25 LYS 421 HA 0.44 -0.09 0.40 -0.75 4.32 4.31 1xc5A25 LYS 421 HB2 0.20 0.03 0.15 -0.04 1.87 2.22 1xc5A25 LYS 421 HB3 0.42 0.08 0.18 -0.04 1.79 2.43 1xc5A25 LYS 421 HG2 0.46 -0.00 -0.03 -0.04 1.46 1.85 1xc5A25 LYS 421 HG3 0.46 -0.00 -0.36 -0.04 1.46 1.52 1xc5A25 LYS 421 HD2 0.18 -0.01 -0.03 -0.04 1.69 1.79 1xc5A25 LYS 421 HD3 0.10 -0.07 -0.02 -0.04 1.68 1.65 1xc5A25 LYS 421 HE2 0.08 0.00 0.02 -0.04 2.99 3.05 1xc5A25 LYS 421 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 1xc5A25 VAL 422 H 0.19 -0.04 0.25 -0.55 8.24 8.09 1xc5A25 VAL 422 HA 0.11 0.05 0.38 -0.75 4.13 3.92 1xc5A25 VAL 422 HB 0.12 0.27 -0.18 -0.04 2.12 2.29 1xc5A25 VAL 422 HG13 0.14 0.04 -0.17 -0.04 0.97 0.94 1xc5A25 VAL 422 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 1xc5A25 TYR 423 H 0.66 0.47 0.20 -0.55 8.29 9.06 1xc5A25 TYR 423 HA -0.00 0.08 0.34 -0.75 4.56 4.23 1xc5A25 TYR 423 HB2 0.01 0.06 0.05 -0.04 3.06 3.14 1xc5A25 TYR 423 HB3 0.01 0.09 0.14 -0.04 2.98 3.18 1xc5A25 TYR 423 HD2 0.04 0.15 0.10 -0.04 7.15 7.39 1xc5A25 TYR 423 HE2 0.05 -0.01 -0.29 -0.04 6.85 6.56 1xc5A25 LYS 424 H -0.68 -0.13 -0.58 -0.55 8.42 6.47 1xc5A25 LYS 424 HA -0.23 0.14 0.48 -0.75 4.32 3.96 1xc5A25 LYS 424 HB2 -0.35 -0.10 0.01 -0.04 1.87 1.40 1xc5A25 LYS 424 HB3 -0.16 0.04 -0.03 -0.04 1.79 1.59 1xc5A25 LYS 424 HG2 -0.91 -0.04 -0.03 -0.04 1.46 0.44 1xc5A25 LYS 424 HG3 -0.30 0.02 -0.00 -0.04 1.46 1.13 1xc5A25 LYS 424 HD2 -0.11 0.00 0.03 -0.04 1.69 1.58 1xc5A25 LYS 424 HD3 -0.14 0.04 0.02 -0.04 1.68 1.56 1xc5A25 LYS 424 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1xc5A25 LYS 424 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.91 1xc5A25 ASP 425 H -0.08 0.53 -0.20 -0.55 8.40 8.11 1xc5A25 ASP 425 HA -0.05 0.15 0.75 -0.75 4.63 4.73 1xc5A25 ASP 425 HB2 0.08 -0.03 0.03 -0.04 2.71 2.76 1xc5A25 ASP 425 HB3 0.01 -0.10 0.20 -0.04 2.70 2.77 1xc5A25 ARG 426 H -0.06 0.30 -0.06 -0.55 8.46 8.10 1xc5A25 ARG 426 HA -0.13 0.14 0.59 -0.75 4.34 4.17 1xc5A25 ARG 426 HB2 -0.04 0.05 0.05 -0.04 1.90 1.92 1xc5A25 ARG 426 HB3 -0.06 0.04 0.08 -0.04 1.80 1.81 1xc5A25 ARG 426 HG2 -0.02 -0.03 -0.13 -0.04 1.67 1.45 1xc5A25 ARG 426 HG3 0.01 0.03 -0.19 -0.04 1.67 1.48 1xc5A25 ARG 426 HD2 0.06 -0.03 0.03 -0.04 3.22 3.25 1xc5A25 ARG 426 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 1xc5A25 GLN 427 H -0.10 0.09 -0.26 -0.55 8.47 7.65 1xc5A25 GLN 427 HA -0.13 0.23 0.71 -0.75 4.36 4.42 1xc5A25 GLN 427 HB2 -0.06 0.03 0.01 -0.04 2.15 2.09 1xc5A25 GLN 427 HB3 -0.06 0.07 0.11 -0.04 2.02 2.09 1xc5A25 GLN 427 HG2 -0.04 0.06 -0.01 -0.04 2.40 2.37 1xc5A25 GLN 427 HG3 -0.05 0.05 -0.15 -0.04 2.39 2.19 1xc5A25 GLN 427 HE21 -0.03 0.10 0.01 -0.04 6.97 7.01 1xc5A25 GLN 427 HE22 -0.03 0.05 0.01 -0.04 7.69 7.67 1xc5A25 VAL 428 H -0.26 0.19 -0.69 -0.55 8.24 6.92 1xc5A25 VAL 428 HA -0.24 0.47 0.24 -0.75 4.13 3.85 1xc5A25 VAL 428 HB -0.26 0.37 0.07 -0.04 2.12 2.26 1xc5A25 VAL 428 HG13 -0.73 -0.03 -0.21 -0.04 0.97 -0.04 1xc5A25 VAL 428 HG23 0.09 0.07 0.15 -0.04 0.95 1.22 1xc5A25 MET 429 H -0.59 0.16 -0.25 -0.55 8.47 7.24 1xc5A25 MET 429 HA -1.36 0.02 0.25 -0.75 4.52 2.68 1xc5A25 MET 429 HB2 -0.25 0.03 0.02 -0.04 2.15 1.91 1xc5A25 MET 429 HB3 -0.41 0.04 0.04 -0.04 2.03 1.67 1xc5A25 MET 429 HG2 -0.25 -0.21 -0.16 -0.04 2.63 1.97 1xc5A25 MET 429 HG3 -0.15 0.03 -0.22 -0.04 2.56 2.18 1xc5A25 MET 429 HE3 -0.08 -0.03 -0.01 -0.04 2.10 1.94 1xc5A25 ASN 430 H -0.31 0.05 -1.02 -0.55 8.53 6.71 1xc5A25 ASN 430 HA 0.01 0.21 0.82 -0.75 4.76 5.05 1xc5A25 ASN 430 HB2 -0.08 -0.03 -0.06 -0.04 2.88 2.67 1xc5A25 ASN 430 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 1xc5A25 ASN 430 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 1xc5A25 ASN 430 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1xc5A25 MET 431 H -0.34 1.02 -0.23 -0.55 8.47 8.38 1xc5A25 MET 431 HA 0.11 0.00 0.31 -0.75 4.52 4.19 1xc5A25 MET 431 HB2 -0.04 0.06 -0.31 -0.04 2.15 1.82 1xc5A25 MET 431 HB3 0.01 -0.12 0.18 -0.04 2.03 2.05 1xc5A25 MET 431 HG2 0.05 -0.06 0.17 -0.04 2.63 2.75 1xc5A25 MET 431 HG3 0.01 0.15 0.24 -0.04 2.56 2.92 1xc5A25 MET 431 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 1xc5A25 TRP 432 H 0.59 0.18 0.13 -0.55 7.97 8.33 1xc5A25 TRP 432 HA 0.14 -0.09 0.58 -0.75 4.62 4.50 1xc5A25 TRP 432 HB2 0.21 0.03 0.09 -0.04 3.23 3.51 1xc5A25 TRP 432 HB3 0.47 -0.10 0.02 -0.04 3.23 3.58 1xc5A25 TRP 432 HD1 0.03 -0.06 0.13 -0.04 7.22 7.27 1xc5A25 TRP 432 HE1 0.03 0.36 -0.38 -0.04 10.20 10.17 1xc5A25 TRP 432 HE3 -0.80 -0.08 -0.12 -0.04 7.59 6.55 1xc5A25 TRP 432 HZ2 -0.06 0.17 -0.04 -0.04 7.44 7.47 1xc5A25 TRP 432 HZ3 -1.20 -0.02 -0.07 -0.04 7.13 5.81 1xc5A25 TRP 432 HH2 -0.38 -0.08 -0.08 -0.04 7.19 6.61 1xc5A25 SER 433 H 0.25 0.09 0.28 -0.55 8.46 8.54 1xc5A25 SER 433 HA 0.12 0.23 0.50 -0.75 4.49 4.58 1xc5A25 SER 433 HB2 0.10 0.15 0.21 -0.04 3.95 4.36 1xc5A25 SER 433 HB3 0.10 -0.30 0.11 -0.04 3.93 3.81 1xc5A25 GLU 434 H 0.06 0.26 0.19 -0.55 8.60 8.56 1xc5A25 GLU 434 HA 0.04 0.13 0.33 -0.75 4.29 4.03 1xc5A25 GLU 434 HB2 0.02 0.04 0.16 -0.04 2.09 2.27 1xc5A25 GLU 434 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1xc5A25 GLU 434 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 1xc5A25 GLU 434 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 1xc5A25 GLN 435 H 0.05 -0.03 -0.55 -0.55 8.47 7.40 1xc5A25 GLN 435 HA -0.00 0.21 0.60 -0.75 4.36 4.42 1xc5A25 GLN 435 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 1xc5A25 GLN 435 HB3 0.03 -0.00 -0.06 -0.04 2.02 1.95 1xc5A25 GLN 435 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 1xc5A25 GLN 435 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 1xc5A25 GLN 435 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1xc5A25 GLN 435 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1xc5A25 GLU 436 H 0.11 0.07 -0.14 -0.55 8.60 8.10 1xc5A25 GLU 436 HA 0.03 0.12 0.53 -0.75 4.29 4.22 1xc5A25 GLU 436 HB2 0.30 -0.11 0.30 -0.04 2.09 2.53 1xc5A25 GLU 436 HB3 0.90 0.04 0.07 -0.04 1.99 2.96 1xc5A25 GLU 436 HG2 0.17 0.03 0.03 -0.04 2.34 2.53 1xc5A25 GLU 436 HG3 0.28 0.03 0.09 -0.04 2.34 2.70 1xc5A25 LYS 437 H 0.25 0.73 -0.05 -0.55 8.42 8.81 1xc5A25 LYS 437 HA 0.36 -0.03 0.31 -0.75 4.32 4.20 1xc5A25 LYS 437 HB2 0.21 0.09 -0.07 -0.04 1.87 2.07 1xc5A25 LYS 437 HB3 0.04 0.12 -0.14 -0.04 1.79 1.76 1xc5A25 LYS 437 HG2 -0.10 -0.09 0.05 -0.04 1.46 1.29 1xc5A25 LYS 437 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1xc5A25 LYS 437 HD2 -0.12 0.03 -0.04 -0.04 1.69 1.52 1xc5A25 LYS 437 HD3 -0.54 0.07 0.04 -0.04 1.68 1.21 1xc5A25 LYS 437 HE2 -0.19 0.00 0.00 -0.04 2.99 2.77 1xc5A25 LYS 437 HE3 0.03 0.01 -0.11 -0.04 2.99 2.88 1xc5A25 GLU 438 H -0.11 0.08 -1.31 -0.55 8.60 6.72 1xc5A25 GLU 438 HA -0.04 0.06 0.31 -0.75 4.29 3.87 1xc5A25 GLU 438 HB2 -0.04 0.05 0.12 -0.04 2.09 2.17 1xc5A25 GLU 438 HB3 -0.07 0.10 0.01 -0.04 1.99 1.98 1xc5A25 GLU 438 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 1xc5A25 GLU 438 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 1xc5A25 THR 439 H -0.48 0.71 -0.17 -0.55 8.28 7.79 1xc5A25 THR 439 HA -0.09 0.16 0.73 -0.75 4.39 4.44 1xc5A25 THR 439 HB -0.21 0.02 0.19 -0.04 4.32 4.28 1xc5A25 THR 439 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 1xc5A25 PHE 440 H -1.17 0.29 0.06 -0.55 8.34 6.97 1xc5A25 PHE 440 HA 0.53 0.04 0.47 -0.75 4.62 4.92 1xc5A25 PHE 440 HB2 -0.23 0.06 -0.08 -0.04 3.15 2.86 1xc5A25 PHE 440 HB3 -0.06 0.03 0.05 -0.04 3.06 3.03 1xc5A25 PHE 440 HD2 0.42 0.03 -0.02 -0.04 7.28 7.67 1xc5A25 PHE 440 HE2 0.52 -0.04 -0.16 -0.04 7.38 7.67 1xc5A25 PHE 440 HZ 0.34 -0.12 -0.09 -0.04 7.32 7.41 1xc5A25 ARG 441 H 0.19 0.53 -0.13 -0.55 8.46 8.50 1xc5A25 ARG 441 HA 0.45 0.05 0.52 -0.75 4.34 4.61 1xc5A25 ARG 441 HB2 0.26 -0.01 0.14 -0.04 1.90 2.25 1xc5A25 ARG 441 HB3 0.12 0.03 -0.05 -0.04 1.80 1.85 1xc5A25 ARG 441 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.59 1xc5A25 ARG 441 HG3 0.10 0.02 -0.06 -0.04 1.67 1.69 1xc5A25 ARG 441 HD2 0.16 0.02 -0.09 -0.04 3.22 3.27 1xc5A25 ARG 441 HD3 0.19 -0.07 0.14 -0.04 3.22 3.44 1xc5A25 GLU 442 H 0.10 0.18 -0.53 -0.55 8.60 7.81 1xc5A25 GLU 442 HA 0.10 0.10 0.51 -0.75 4.29 4.24 1xc5A25 GLU 442 HB2 0.02 0.07 0.20 -0.04 2.09 2.34 1xc5A25 GLU 442 HB3 0.01 0.06 0.26 -0.04 1.99 2.28 1xc5A25 GLU 442 HG2 0.00 -0.05 -0.16 -0.04 2.34 2.09 1xc5A25 GLU 442 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1xc5A25 LYS 443 H 0.19 0.54 -0.14 -0.55 8.42 8.45 1xc5A25 LYS 443 HA 0.05 0.10 0.49 -0.75 4.32 4.20 1xc5A25 LYS 443 HB2 0.38 0.19 0.22 -0.04 1.87 2.62 1xc5A25 LYS 443 HB3 0.49 -0.12 -0.02 -0.04 1.79 2.10 1xc5A25 LYS 443 HG2 0.18 -0.05 0.01 -0.04 1.46 1.56 1xc5A25 LYS 443 HG3 0.05 0.01 0.05 -0.04 1.46 1.54 1xc5A25 LYS 443 HD2 -0.30 0.09 -0.05 -0.04 1.69 1.39 1xc5A25 LYS 443 HD3 -0.83 -0.05 -0.01 -0.04 1.68 0.75 1xc5A25 LYS 443 HE2 -0.24 -0.10 0.07 -0.04 2.99 2.67 1xc5A25 LYS 443 HE3 -0.16 -0.02 0.02 -0.04 2.99 2.79 1xc5A25 PHE 444 H 0.42 0.36 -0.34 -0.55 8.34 8.23 1xc5A25 PHE 444 HA 0.24 -0.01 0.47 -0.75 4.62 4.56 1xc5A25 PHE 444 HB2 0.27 -0.04 0.17 -0.04 3.15 3.51 1xc5A25 PHE 444 HB3 0.23 0.14 0.11 -0.04 3.06 3.50 1xc5A25 PHE 444 HD2 0.30 0.00 -0.20 -0.04 7.28 7.34 1xc5A25 PHE 444 HE2 -0.14 0.01 -0.04 -0.04 7.38 7.17 1xc5A25 PHE 444 HZ -0.14 0.02 -0.01 -0.04 7.32 7.15 1xc5A25 MET 445 H 0.27 0.14 -0.66 -0.55 8.47 7.67 1xc5A25 MET 445 HA 0.21 0.05 0.42 -0.75 4.52 4.44 1xc5A25 MET 445 HB2 0.12 0.09 0.18 -0.04 2.15 2.50 1xc5A25 MET 445 HB3 0.08 -0.05 -0.00 -0.04 2.03 2.02 1xc5A25 MET 445 HG2 0.18 -0.04 -0.01 -0.04 2.63 2.72 1xc5A25 MET 445 HG3 0.18 0.16 0.03 -0.04 2.56 2.89 1xc5A25 MET 445 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.12 1xc5A25 GLN 446 H 0.03 0.07 -0.50 -0.55 8.47 7.52 1xc5A25 GLN 446 HA -0.11 0.01 0.47 -0.75 4.36 3.98 1xc5A25 GLN 446 HB2 -0.15 0.08 0.19 -0.04 2.15 2.23 1xc5A25 GLN 446 HB3 -0.71 0.03 0.23 -0.04 2.02 1.53 1xc5A25 GLN 446 HG2 -0.50 -0.05 -0.06 -0.04 2.40 1.75 1xc5A25 GLN 446 HG3 -0.19 0.00 0.06 -0.04 2.39 2.22 1xc5A25 GLN 446 HE21 -0.07 0.10 -0.02 -0.04 6.97 6.93 1xc5A25 GLN 446 HE22 -0.06 -0.05 -0.03 -0.04 7.69 7.51 1xc5A25 HIS 447 H -0.14 0.90 0.15 -0.55 8.41 8.77 1xc5A25 HIS 447 HA -0.03 0.13 0.77 -0.75 4.63 4.74 1xc5A25 HIS 447 HB2 -0.06 -0.14 0.12 -0.04 3.26 3.14 1xc5A25 HIS 447 HB3 -0.03 -0.04 0.07 -0.04 3.20 3.15 1xc5A25 HIS 447 HD2 0.01 0.04 -0.04 -0.04 6.97 6.93 1xc5A25 HIS 447 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 1xc5A25 PRO 448 HA -0.08 0.09 0.28 -0.51 4.44 4.23 1xc5A25 PRO 448 HB2 -0.04 0.00 -0.10 -0.04 2.28 2.10 1xc5A25 PRO 448 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.05 1xc5A25 PRO 448 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.04 1xc5A25 PRO 448 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 1xc5A25 PRO 448 HD2 0.04 -0.00 0.18 -0.04 3.68 3.85 1xc5A25 PRO 448 HD3 -0.00 0.32 0.25 -0.04 3.65 4.18 1xc5A25 LYS 449 H -0.10 0.11 0.12 -0.55 8.42 7.99 1xc5A25 LYS 449 HA -0.52 0.00 0.39 -0.75 4.32 3.44 1xc5A25 LYS 449 HB2 -0.03 -0.02 0.19 -0.04 1.87 1.97 1xc5A25 LYS 449 HB3 -0.01 0.01 0.06 -0.04 1.79 1.80 1xc5A25 LYS 449 HG2 0.21 0.03 0.06 -0.04 1.46 1.72 1xc5A25 LYS 449 HG3 0.04 0.01 0.11 -0.04 1.46 1.58 1xc5A25 LYS 449 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 1xc5A25 LYS 449 HD3 0.06 0.04 0.02 -0.04 1.68 1.76 1xc5A25 LYS 449 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1xc5A25 LYS 449 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1xc5A25 ASN 450 H -0.46 0.07 0.34 -0.55 8.53 7.93 1xc5A25 ASN 450 HA -0.02 0.26 0.94 -0.75 4.76 5.18 1xc5A25 ASN 450 HB2 -0.02 -0.22 0.05 -0.04 2.88 2.65 1xc5A25 ASN 450 HB3 -0.05 0.16 -0.10 -0.04 2.79 2.76 1xc5A25 ASN 450 HD21 -0.08 -0.01 0.05 -0.04 7.03 6.95 1xc5A25 ASN 450 HD22 -0.04 0.06 0.06 -0.04 7.74 7.78 1xc5A25 PHE 451 H 0.06 0.20 0.22 -0.55 8.34 8.27 1xc5A25 PHE 451 HA 0.13 -0.01 0.33 -0.75 4.62 4.31 1xc5A25 PHE 451 HB2 0.14 0.03 -0.41 -0.04 3.15 2.86 1xc5A25 PHE 451 HB3 0.03 0.08 0.20 -0.04 3.06 3.33 1xc5A25 PHE 451 HD2 0.26 0.03 0.09 -0.04 7.28 7.63 1xc5A25 PHE 451 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.14 1xc5A25 PHE 451 HZ -0.17 0.07 -0.37 -0.04 7.32 6.80 1xc5A25 GLY 452 H 0.04 -0.05 -0.51 -0.55 8.43 7.36 1xc5A25 GLY 452 HA2 -0.03 0.22 0.77 -0.51 4.01 4.45 1xc5A25 GLY 452 HA3 -0.01 0.14 0.17 -0.51 4.01 3.80 1xc5A25 LEU 453 H -0.03 -0.00 0.03 -0.55 8.37 7.82 1xc5A25 LEU 453 HA -0.04 0.20 0.47 -0.75 4.35 4.23 1xc5A25 LEU 453 HB2 -0.20 0.09 0.04 -0.04 1.64 1.54 1xc5A25 LEU 453 HB3 -0.19 -0.05 0.13 -0.04 1.64 1.49 1xc5A25 LEU 453 HG -0.07 -0.01 -0.09 -0.04 1.64 1.43 1xc5A25 LEU 453 HD13 -0.91 0.04 -0.03 -0.04 0.93 -0.02 1xc5A25 LEU 453 HD23 0.10 -0.01 -0.30 -0.04 0.89 0.64 1xc5A25 ILE 454 H 0.06 0.09 -0.05 -0.55 8.25 7.80 1xc5A25 ILE 454 HA 0.33 0.12 0.36 -0.75 4.18 4.24 1xc5A25 ILE 454 HB 0.17 -0.09 0.05 -0.04 1.89 1.98 1xc5A25 ILE 454 HG12 0.48 0.35 0.16 -0.04 1.49 2.43 1xc5A25 ILE 454 HG13 0.59 -0.00 0.02 -0.04 1.21 1.77 1xc5A25 ILE 454 HG23 -0.02 0.06 -0.05 -0.04 0.93 0.88 1xc5A25 ILE 454 HD13 0.35 -0.02 -0.30 -0.04 0.88 0.86 1xc5A25 ALA 455 H -0.16 0.01 -0.95 -0.55 8.40 6.76 1xc5A25 ALA 455 HA -0.33 0.12 0.31 -0.75 4.34 3.68 1xc5A25 ALA 455 HB3 -0.28 0.06 -0.29 -0.04 1.41 0.86 1xc5A25 SER 456 H -0.16 0.30 -0.95 -0.55 8.46 7.10 1xc5A25 SER 456 HA -0.07 0.21 0.84 -0.75 4.49 4.72 1xc5A25 SER 456 HB2 -0.03 0.01 0.27 -0.04 3.95 4.17 1xc5A25 SER 456 HB3 -0.00 -0.13 -0.02 -0.04 3.93 3.74 1xc5A25 PHE 457 H -0.07 0.38 0.09 -0.55 8.34 8.18 1xc5A25 PHE 457 HA 0.03 0.15 0.50 -0.75 4.62 4.55 1xc5A25 PHE 457 HB2 0.07 0.03 0.16 -0.04 3.15 3.36 1xc5A25 PHE 457 HB3 0.04 0.02 0.08 -0.04 3.06 3.16 1xc5A25 PHE 457 HD2 0.11 -0.02 -0.23 -0.04 7.28 7.09 1xc5A25 PHE 457 HE2 0.26 -0.05 -0.03 -0.04 7.38 7.51 1xc5A25 PHE 457 HZ 0.44 -0.16 -0.31 -0.04 7.32 7.25 1xc5A25 LEU 458 H -0.55 0.14 -0.39 -0.55 8.37 7.02 1xc5A25 LEU 458 HA 0.05 0.45 0.78 -0.75 4.35 4.88 1xc5A25 LEU 458 HB2 -0.20 -0.13 0.20 -0.04 1.64 1.47 1xc5A25 LEU 458 HB3 -0.06 0.14 0.11 -0.04 1.64 1.79 1xc5A25 LEU 458 HG -1.67 0.02 0.09 -0.04 1.64 0.04 1xc5A25 LEU 458 HD13 -0.37 -0.12 -0.17 -0.04 0.93 0.23 1xc5A25 LEU 458 HD23 -0.29 -0.06 -0.00 -0.04 0.89 0.49 1xc5A25 GLU 459 H -0.03 0.24 -0.74 -0.55 8.60 7.52 1xc5A25 GLU 459 HA -0.06 0.14 0.20 -0.75 4.29 3.81 1xc5A25 GLU 459 HB2 -0.00 -0.01 0.00 -0.04 2.09 2.04 1xc5A25 GLU 459 HB3 -0.01 -0.07 -0.09 -0.04 1.99 1.78 1xc5A25 GLU 459 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 1xc5A25 GLU 459 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1xc5A25 ARG 460 H -0.03 -0.03 -0.41 -0.55 8.46 7.44 1xc5A25 ARG 460 HA -0.06 -0.00 0.35 -0.75 4.34 3.88 1xc5A25 ARG 460 HB2 -0.03 -0.10 0.02 -0.04 1.90 1.74 1xc5A25 ARG 460 HB3 -0.11 0.01 -0.01 -0.04 1.80 1.64 1xc5A25 ARG 460 HG2 -0.08 -0.08 0.03 -0.04 1.67 1.51 1xc5A25 ARG 460 HG3 -0.11 0.03 0.05 -0.04 1.67 1.59 1xc5A25 ARG 460 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 1xc5A25 ARG 460 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 1xc5A25 LYS 461 H -0.14 0.86 -0.38 -0.55 8.42 8.21 1xc5A25 LYS 461 HA -0.11 0.11 0.71 -0.75 4.32 4.28 1xc5A25 LYS 461 HB2 -0.18 -0.02 -0.04 -0.04 1.87 1.59 1xc5A25 LYS 461 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.69 1xc5A25 LYS 461 HG2 -0.21 0.20 0.05 -0.04 1.46 1.46 1xc5A25 LYS 461 HG3 -0.25 -0.06 -0.01 -0.04 1.46 1.10 1xc5A25 LYS 461 HD2 -0.56 -0.02 -0.04 -0.04 1.69 1.03 1xc5A25 LYS 461 HD3 -0.79 -0.02 -0.08 -0.04 1.68 0.76 1xc5A25 LYS 461 HE2 -0.23 -0.02 -0.70 -0.04 2.99 2.01 1xc5A25 LYS 461 HE3 -0.43 -0.08 -0.08 -0.04 2.99 2.36 1xc5A25 THR 462 H -0.11 0.12 0.15 -0.55 8.28 7.90 1xc5A25 THR 462 HA -0.13 0.41 0.53 -0.75 4.39 4.45 1xc5A25 THR 462 HB -0.06 -0.25 0.17 -0.04 4.32 4.14 1xc5A25 THR 462 HG23 -0.05 0.09 0.15 -0.04 1.22 1.37 1xc5A25 VAL 463 H -0.10 0.29 0.23 -0.55 8.24 8.12 1xc5A25 VAL 463 HA -0.37 0.16 0.59 -0.75 4.13 3.75 1xc5A25 VAL 463 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 1xc5A25 VAL 463 HG13 0.19 -0.00 0.03 -0.04 0.97 1.14 1xc5A25 VAL 463 HG23 -0.05 -0.03 0.13 -0.04 0.95 0.96 1xc5A25 ALA 464 H -0.03 0.09 -0.08 -0.55 8.40 7.83 1xc5A25 ALA 464 HA 0.07 0.20 0.66 -0.75 4.34 4.52 1xc5A25 ALA 464 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 1xc5A25 GLU 465 H -0.03 -0.04 -0.38 -0.55 8.60 7.61 1xc5A25 GLU 465 HA 0.10 0.24 0.74 -0.75 4.29 4.61 1xc5A25 GLU 465 HB2 0.00 0.04 -0.00 -0.04 2.09 2.09 1xc5A25 GLU 465 HB3 -0.01 -0.15 0.08 -0.04 1.99 1.86 1xc5A25 GLU 465 HG2 -0.03 0.12 0.04 -0.04 2.34 2.43 1xc5A25 GLU 465 HG3 0.09 -0.03 0.05 -0.04 2.34 2.41 1xc5A25 CYS 466 H -0.13 0.57 -0.02 -0.55 8.50 8.37 1xc5A25 CYS 466 HA -0.00 0.06 0.44 -0.75 4.58 4.32 1xc5A25 CYS 466 HB2 -1.06 0.15 0.18 -0.04 2.97 2.20 1xc5A25 CYS 466 HB3 -1.13 -0.05 -0.01 -0.04 2.97 1.74 1xc5A25 VAL 467 H 0.16 0.20 -0.60 -0.55 8.24 7.45 1xc5A25 VAL 467 HA 0.32 0.03 0.38 -0.75 4.13 4.11 1xc5A25 VAL 467 HB 0.19 0.08 0.08 -0.04 2.12 2.43 1xc5A25 VAL 467 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 1xc5A25 VAL 467 HG23 0.10 -0.01 0.06 -0.04 0.95 1.06 1xc5A25 LEU 468 H 0.31 0.41 -0.77 -0.55 8.37 7.78 1xc5A25 LEU 468 HA 0.54 0.05 0.50 -0.75 4.35 4.69 1xc5A25 LEU 468 HB2 0.40 0.22 0.20 -0.04 1.64 2.42 1xc5A25 LEU 468 HB3 0.64 0.17 0.16 -0.04 1.64 2.56 1xc5A25 LEU 468 HG 0.44 -0.06 0.14 -0.04 1.64 2.13 1xc5A25 LEU 468 HD13 0.31 -0.02 -0.01 -0.04 0.93 1.17 1xc5A25 LEU 468 HD23 0.17 -0.01 0.08 -0.04 0.89 1.10 1xc5A25 TYR 469 H 0.09 0.37 -0.54 -0.55 8.29 7.67 1xc5A25 TYR 469 HA -0.76 0.18 0.91 -0.75 4.56 4.13 1xc5A25 TYR 469 HB2 -3.20 -0.06 0.07 -0.04 3.06 -0.17 1xc5A25 TYR 469 HB3 -2.70 0.08 0.02 -0.04 2.98 0.33 1xc5A25 TYR 469 HD2 -0.21 -0.01 -0.18 -0.04 7.15 6.70 1xc5A25 TYR 469 HE2 0.06 -0.03 -0.08 -0.04 6.85 6.76 1xc5A25 TYR 470 H 0.28 0.26 -0.04 -0.55 8.29 8.24 1xc5A25 TYR 470 HA -0.35 0.21 0.84 -0.75 4.56 4.51 1xc5A25 TYR 470 HB2 -0.17 0.07 0.09 -0.04 3.06 3.01 1xc5A25 TYR 470 HB3 0.10 0.01 0.13 -0.04 2.98 3.18 1xc5A25 TYR 470 HD2 -0.02 0.15 0.11 -0.04 7.15 7.35 1xc5A25 TYR 470 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1xc5A25 TYR 471 H 0.10 0.36 0.10 -0.55 8.29 8.30 1xc5A25 TYR 471 HA -0.69 0.13 0.55 -0.75 4.56 3.80 1xc5A25 TYR 471 HB2 -0.18 0.03 0.14 -0.04 3.06 3.01 1xc5A25 TYR 471 HB3 -0.09 0.05 0.12 -0.04 2.98 3.02 1xc5A25 TYR 471 HD2 0.09 0.10 0.02 -0.04 7.15 7.32 1xc5A25 TYR 471 HE2 0.10 -0.00 -0.02 -0.04 6.85 6.89 1xc5A25 LEU 472 H -0.41 -0.02 -0.75 -0.55 8.37 6.64 1xc5A25 LEU 472 HA -0.20 0.24 0.80 -0.75 4.35 4.43 1xc5A25 LEU 472 HB2 -0.23 0.02 -0.04 -0.04 1.64 1.34 1xc5A25 LEU 472 HB3 -0.12 0.03 -0.01 -0.04 1.64 1.50 1xc5A25 LEU 472 HG -0.17 0.08 -0.01 -0.04 1.64 1.50 1xc5A25 LEU 472 HD13 -0.27 0.02 -0.12 -0.04 0.93 0.53 1xc5A25 LEU 472 HD23 -1.36 -0.07 -0.30 -0.04 0.89 -0.88 1xc5A25 THR 473 H -0.27 0.09 -0.24 -0.55 8.28 7.31 1xc5A25 THR 473 HA -0.07 0.13 0.52 -0.75 4.39 4.22 1xc5A25 THR 473 HB -0.30 0.06 0.16 -0.04 4.32 4.19 1xc5A25 THR 473 HG23 -0.39 0.03 0.16 -0.04 1.22 0.98 1xc5A25 LYS 474 H -0.18 0.22 -0.25 -0.55 8.42 7.65 1xc5A25 LYS 474 HA 0.16 0.11 0.86 -0.75 4.32 4.70 1xc5A25 LYS 474 HB2 -0.10 -0.25 0.08 -0.04 1.87 1.56 1xc5A25 LYS 474 HB3 -0.29 0.24 0.10 -0.04 1.79 1.81 1xc5A25 LYS 474 HG2 -0.35 -0.08 0.12 -0.04 1.46 1.11 1xc5A25 LYS 474 HG3 -0.22 -0.02 -0.22 -0.04 1.46 0.96 1xc5A25 LYS 474 HD2 -0.62 0.05 -0.07 -0.04 1.69 1.01 1xc5A25 LYS 474 HD3 -1.54 -0.13 -0.27 -0.04 1.68 -0.30 1xc5A25 LYS 474 HE2 -0.15 -0.05 -0.12 -0.04 2.99 2.63 1xc5A25 LYS 474 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.83 1xc5A25 LYS 475 H -0.10 0.05 -0.50 -0.55 8.42 7.32 1xc5A25 LYS 475 HA -0.03 0.07 0.37 -0.75 4.32 3.98 1xc5A25 LYS 475 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 1xc5A25 LYS 475 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.71 1xc5A25 LYS 475 HG2 0.03 -0.08 0.12 -0.04 1.46 1.48 1xc5A25 LYS 475 HG3 0.13 0.02 0.14 -0.04 1.46 1.70 1xc5A25 LYS 475 HD2 0.02 -0.00 0.06 -0.04 1.69 1.73 1xc5A25 LYS 475 HD3 0.01 -0.03 0.08 -0.04 1.68 1.70 1xc5A25 LYS 475 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 1xc5A25 LYS 475 HE3 0.08 0.00 0.03 -0.04 2.99 3.06 1xc5A25 ASN 476 H -0.03 0.03 -0.54 -0.55 8.53 7.45 1xc5A25 ASN 476 HA -0.01 0.24 0.84 -0.75 4.76 5.06 1xc5A25 ASN 476 HB2 -0.02 -0.01 -0.10 -0.04 2.88 2.71 1xc5A25 ASN 476 HB3 -0.03 0.03 -0.08 -0.04 2.79 2.67 1xc5A25 ASN 476 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 1xc5A25 ASN 476 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 1xc5A25 GLU 477 H -0.00 -0.17 -0.33 -0.55 8.60 7.56 1xc5A25 GLU 477 HA -0.06 0.20 0.89 -0.75 4.29 4.56 1xc5A25 GLU 477 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 1xc5A25 GLU 477 HB3 -0.06 0.01 0.05 -0.04 1.99 1.95 1xc5A25 GLU 477 HG2 -0.17 0.00 0.07 -0.04 2.34 2.19 1xc5A25 GLU 477 HG3 -0.37 -0.05 0.00 -0.04 2.34 1.88 1xc5A25 ASN 478 H 0.04 0.17 0.08 -0.55 8.53 8.28 1xc5A25 ASN 478 HA 0.03 0.03 0.39 -0.75 4.76 4.45 1xc5A25 ASN 478 HB2 0.01 0.00 -0.29 -0.04 2.88 2.55 1xc5A25 ASN 478 HB3 0.02 0.12 0.23 -0.04 2.79 3.12 1xc5A25 ASN 478 HD21 -0.00 0.08 -0.03 -0.04 7.03 7.04 1xc5A25 ASN 478 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.61 1xc5A25 TYR 479 H 0.11 0.10 0.04 -0.55 8.29 7.99 1xc5A25 TYR 479 HA -0.03 0.02 0.47 -0.75 4.56 4.27 1xc5A25 TYR 479 HB2 -0.03 -0.02 0.02 -0.04 3.06 2.98 1xc5A25 TYR 479 HB3 -0.04 0.25 -0.46 -0.04 2.98 2.68 1xc5A25 TYR 479 HD2 -0.07 -0.07 -0.13 -0.04 7.15 6.83 1xc5A25 TYR 479 HE2 -0.12 -0.02 -0.22 -0.04 6.85 6.44 1xc5A25 LYS 480 H -0.04 0.14 0.01 -0.55 8.42 7.98 1xc5A25 LYS 480 HA -0.35 0.17 0.40 -0.75 4.32 3.79 1xc5A25 LYS 480 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 1xc5A25 LYS 480 HB3 -0.09 0.09 -0.18 -0.04 1.79 1.57 1xc5A25 LYS 480 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 1xc5A25 LYS 480 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.27 1xc5A25 LYS 480 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1xc5A25 LYS 480 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1xc5A25 LYS 480 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1xc5A25 LYS 480 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93